X5CN11_HUMAN Loading...

Interferon regulatory factor 1 isoform delta4

AlphaFold DB , UniProt , Accession X5CN11, Species HUMAN (Homo sapiens, Human), Gene IRF-1, Length 147 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1M33.6Very low66Low231 Ų231113.4 Ų113.4100%1.13856%0.556SS**  0133.80-61.2-168.7-179.400108.4I3M1-I3 PolarHBondContact O-N 2.96Å
2P43.6Very low67.5Low121 Ų121104.1 Ų104.179%0.78651%0.511SS*.  trans-65.8125.1177.827.7-31.4000108.7T4P2-T4 PolarHBondContact O-N 3.16Å
3I52Low68.8Low154 Ų154101.2 Ų101.279%0.7950%0.495SS*.  trans-62.6106.5171.9-68165.9000106.4M1 R5M1-I3 PolarHBondContact O-N 2.96Å; I3-R5 VanDerWaalsContact C-N 3.29Å; I3-R5 PolarHBondContact O-N 3.29Å
4T57.8Low70Confident132 Ų132100.2 Ų100.281%0.8149%0.491SS*.  trans-61.494.817047.10000107.3P2 M6P2-T4 PolarHBondContact O-N 3.16Å; T4-M6 PolarHBondContact O-N 2.83Å
5R64.7Low71Confident153 Ų15394.6 Ų94.658%0.57746%0.463SS*.  trans-58.5114.6177.9-72.9-174.1175.8120.1-1.5107.9I3 R7I3-R5 VanDerWaalsContact C-N 3.29Å; I3-R5 PolarHBondContact O-N 3.29Å; R5-R7 PolarHBondContact O-N 3.03Å
6M72.6Confident72Confident85 Ų8588.7 Ų88.742%0.41943%0.434SS..  trans-55.7132175.6-172.6178-74.200108.4T4 P10 W11 H61T4-M6 PolarHBondContact O-N 2.83Å; M6-P10 HydrophobicContact CG-CG 3.93Å; M6-W11 HydrophobicContact CG-CB 4.3Å; M6-W11 HydrophobicContact SD-CB 3.93Å; M6-H61 WeakPolarHBondContact CB-NE2 3.5Å
7R79.1Confident72.8Confident203 Ų20388.8 Ų88.877%0.76644%0.437SS*.  trans-67.2154.6175.8-69-177.9178168.2-0.2109.2R5 R9 P10 W11R5-R7 PolarHBondContact O-N 3.03Å; R7-R9 VanDerWaalsContact C-N 3.27Å; R7-R9 PolarHBondContact O-N 3.1Å; R7-P10 HydrophobicContact CB-CG 4.31Å; R7-P10 WeakPolarHBondContact O-CD 3.29Å; R7-P10 VanDerWaalsContact O-CG 3.29Å; R7-P10 WeakPolarHBondContact O-CG 3.21Å; R7-W11 PolarHBondContact O-N 3.33Å
8M76.3Confident73.4Confident27 Ų2787 Ų8713%0.13344%0.435CS..Hα-helixtrans-63.5-32.2-177.4-162.8-153.2-5100113.2W11 L12 W58 M99 L100M8-W11 HydrophobicContact CG-CE3 4.4Å; M8-W11 PolarHBondContact O-N 3.26Å; M8-L12 VanDerWaalsContact O-CB 3.23Å; M8-L12 WeakPolarHBondContact O-CB 3.43Å; M8-L12 PolarHBondContact O-N 2.89Å; M8-W58 HydrophobicContact CB-CH2 3.56Å; M8-W58 HydrophobicContact CB-CZ2 3.66Å; M8-W58 HydrophobicContact CB-CZ3 4.09Å; M8-W58 HydrophobicContact CG-CD2 4.15Å; M8-W58 HydrophobicContact CG-CE3 4.14Å; M8-W58 HydrophobicContact CG-CH2 3.93Å; M8-W58 HydrophobicContact CG-CZ2 3.9Å; M8-W58 HydrophobicContact CG-CZ3 4.03Å; M8-M99 HydrophobicContact CE-CB 3.77Å; M8-M99 HydrophobicContact CE-CE 3.1Å; M8-M99 HydrophobicContact CE-CG 3.26Å; M8-M99 HydrophobicContact CE-SD 3.53Å; M8-M99 VanDerWaalsContact CE-SD 3.53Å; M8-M99 HydrophobicContact SD-CE 4.3Å; M8-L100 HydrophobicContact SD-CD2 3.77Å; M8-L100 HydrophobicContact SD-CG 4.41Å
9R79.6Confident73.8Confident74 Ų7488.3 Ų88.328%0.27944%0.443SS..Hα-helixtrans-56.7-60.9-179.1-50.3-176.481.81795.6112.4R7 W11 L12 E13 W144 S145R7-R9 VanDerWaalsContact C-N 3.27Å; R7-R9 PolarHBondContact O-N 3.1Å; R9-W11 VanDerWaalsContact C-N 3.27Å; R9-W11 PolarHBondContact O-N 3.42Å; R9-L12 PolarHBondContact O-N 3.04Å; R9-E13 WeakPolarHBondContact O-CG 3.12Å; R9-E13 PolarHBondContact O-N 3.16Å; R9-W144 HydrophobicContact CB-CH2 4.01Å; R9-W144 HydrophobicContact CB-CZ2 4.27Å; R9-W144 HydrophobicContact CB-CZ3 4.41Å; R9-W144 HydrophobicContact CG-CE3 4.44Å; R9-W144 HydrophobicContact CG-CH2 3.65Å; R9-W144 HydrophobicContact CG-CZ2 4.39Å; R9-W144 HydrophobicContact CG-CZ3 3.7Å; R9-W144 VanDerWaalsContact NE-CE3 3.33Å; R9-S145 PolarHBondContact NH2-O 3.1Å
10P82.5Confident73.9Confident62 Ų6290.5 Ų90.540%0.40345%0.452SS..Hα-helixtrans-64.1-32.5178.524.9-35.3000112.8M6 R7 M14M6-P10 HydrophobicContact CG-CG 3.93Å; R7-P10 HydrophobicContact CB-CG 4.31Å; R7-P10 WeakPolarHBondContact O-CD 3.29Å; R7-P10 VanDerWaalsContact O-CG 3.29Å; R7-P10 WeakPolarHBondContact O-CG 3.21Å; P10-M14 PolarHBondContact O-N 2.71Å; P10-M14 VanDerWaalsContact O-N 3.11Å
11W84.4Confident74Confident5 Ų586.6 Ų86.62%0.01943%0.433CS..Hα-helixtrans-64.2-45.6174.9179.486.4000111.9M6 R7 M8 R9 M14 Q15 L54 W58 H61M6-W11 HydrophobicContact CG-CB 4.3Å; M6-W11 HydrophobicContact SD-CB 3.93Å; R7-W11 PolarHBondContact O-N 3.33Å; M8-W11 HydrophobicContact CG-CE3 4.4Å; M8-W11 PolarHBondContact O-N 3.26Å; R9-W11 VanDerWaalsContact C-N 3.27Å; R9-W11 PolarHBondContact O-N 3.42Å; W11-M14 WeakPolarHBondContact O-CB 3.44Å; W11-M14 PolarHBondContact O-N 3.34Å; W11-Q15 HydrophobicContact CD2-CG 3.83Å; W11-Q15 HydrophobicContact CE3-CG 3.96Å; W11-Q15 HydrophobicContact CH2-CG 3.73Å; W11-Q15 HydrophobicContact CZ2-CG 3.57Å; W11-Q15 HydrophobicContact CZ3-CG 3.92Å; W11-Q15 WeakPolarHBondContact O-CG 3.39Å; W11-Q15 PolarHBondContact O-N 3.41Å; W11-L54 HydrophobicContact CH2-CD1 3.91Å; W11-L54 HydrophobicContact CZ3-CD1 3.79Å; W11-W58 HydrophobicContact CB-CE3 4.34Å; W11-W58 HydrophobicContact CB-CZ3 3.67Å; W11-W58 AromaticContact CD2-CE3 3.35Å; W11-W58 HydrophobicContact CD2-CE3 3.35Å; W11-W58 AromaticContact CD2-CZ3 3.65Å; W11-W58 HydrophobicContact CD2-CZ3 3.65Å; W11-W58 AromaticContact CE2-CE3 3.79Å; W11-W58 HydrophobicContact CE3-CD2 4.24Å; W11-W58 AromaticContact CE3-CE3 3.34Å; W11-W58 HydrophobicContact CE3-CE3 3.34Å; W11-W58 AromaticContact CE3-CZ3 3.86Å; W11-W58 HydrophobicContact CE3-CZ3 3.86Å; W11-W58 AromaticContact CG-CE3 3.8Å; W11-W58 HydrophobicContact CG-CE3 3.8Å; W11-W58 AromaticContact CG-CZ3 3.56Å; W11-W58 HydrophobicContact CG-CZ3 3.56Å; W11-W58 HydrophobicContact CH2-CB 3.66Å; W11-W58 HydrophobicContact CH2-CE3 4.18Å; W11-W58 HydrophobicContact CZ2-CB 4.21Å; W11-W58 HydrophobicContact CZ2-CE3 4.19Å; W11-W58 HydrophobicContact CZ3-CB 3.93Å; W11-W58 HydrophobicContact CZ3-CD2 4.31Å; W11-W58 AromaticContact CZ3-CE3 3.77Å; W11-W58 HydrophobicContact CZ3-CE3 3.77Å; W11-W58 HydrophobicContact CZ3-CG 4.42Å; W11-H61 AromaticContact CD1-CD2 3.33Å; W11-H61 AromaticContact CD1-CE1 3.66Å; W11-H61 AromaticContact CD1-CG 3.48Å; W11-H61 VanDerWaalsContact CD1-CG 3.48Å; W11-H61 AromaticContact CD1-ND1 3.69Å; W11-H61 AromaticContact CD1-NE2 3.46Å; W11-H61 AromaticContact NE1-CD2 3.66Å; W11-H61 AromaticContact NE1-CG 3.33Å; W11-H61 VanDerWaalsContact NE1-CG 3.33Å; W11-H61 AromaticContact NE1-ND1 3.64Å
12L83.7Confident76Confident2 Ų280.5 Ų80.51%0.0141%0.41CS..Hα-helixtrans-64.8-43-179.8-163.285.2000110.5M8 R9 M14 Q15 I16 F34 I36 L54 L100 W144M8-L12 VanDerWaalsContact O-CB 3.23Å; M8-L12 WeakPolarHBondContact O-CB 3.43Å; M8-L12 PolarHBondContact O-N 2.89Å; R9-L12 PolarHBondContact O-N 3.04Å; L12-M14 VanDerWaalsContact C-N 3.28Å; L12-M14 PolarHBondContact O-N 3.09Å; L12-Q15 PolarHBondContact O-N 3.37Å; L12-Q15 VanDerWaalsContact O-N 3.09Å; L12-I16 HydrophobicContact CD2-CD1 4.09Å; L12-I16 HydrophobicContact CG-CD1 4.07Å; L12-I16 HydrophobicContact CG-CG1 4.38Å; L12-I16 WeakPolarHBondContact O-CD1 3.23Å; L12-I16 WeakPolarHBondContact O-CG1 3.49Å; L12-I16 PolarHBondContact O-N 3Å; L12-F34 HydrophobicContact CD2-CD2 4.24Å; L12-F34 HydrophobicContact CD2-CE2 3.58Å; L12-F34 HydrophobicContact CD2-CZ 3.82Å; L12-I36 HydrophobicContact CD2-CD1 4.27Å; L12-L54 HydrophobicContact CD1-CD1 3.87Å; L12-L54 HydrophobicContact CD1-CD2 4.25Å; L12-L100 HydrophobicContact CD2-CD2 4Å; L12-W144 HydrophobicContact CB-CZ2 4.38Å; L12-W144 HydrophobicContact CD2-CH2 4.33Å; L12-W144 HydrophobicContact CD2-CZ2 3.62Å
13E84.5Confident77.6Confident66 Ų6676.2 Ų76.231%0.30839%0.388SS..Hα-helixtrans-56.3-43.7174.4-71171.5-138.200111.6R9 I16 N17 W26R9-E13 WeakPolarHBondContact O-CG 3.12Å; R9-E13 PolarHBondContact O-N 3.16Å; E13-I16 PolarHBondContact O-N 2.93Å; E13-N17 WeakPolarHBondContact O-CB 3.4Å; E13-N17 VanDerWaalsContact O-CG 3.29Å; E13-N17 PolarHBondContact O-N 3.33Å; E13-N17 PolarHBondContact O-ND2 3.11Å; E13-N17 VanDerWaalsContact O-ND2 3.1Å; E13-W26 HydrophobicContact CB-CZ2 4.42Å; E13-W26 HydrophobicContact CG-CH2 4.32Å; E13-W26 HydrophobicContact CG-CZ2 4.06Å
14M85.5Confident79.1Confident88 Ų8869 Ų6943%0.43335%0.351SS..Hα-helixtrans-63.8-40.5174.9-170.4173.468.500112.2P10 W11 L12 N17 S18P10-M14 PolarHBondContact O-N 2.71Å; P10-M14 VanDerWaalsContact O-N 3.11Å; W11-M14 WeakPolarHBondContact O-CB 3.44Å; W11-M14 PolarHBondContact O-N 3.34Å; L12-M14 VanDerWaalsContact C-N 3.28Å; L12-M14 PolarHBondContact O-N 3.09Å; M14-N17 PolarHBondContact O-N 2.95Å; M14-S18 WeakPolarHBondContact O-CB 3.48Å; M14-S18 PolarHBondContact O-N 2.9Å; M14-S18 PolarHBondContact O-OG 3.19Å
15Q85.8Confident80.4Confident16 Ų1666.4 Ų66.48%0.07533%0.332CS..Hα-helixtrans-66.7-42176.8-67.2-52.4-60.700112.6W11 L12 N17 S18 N19 L24W11-Q15 HydrophobicContact CD2-CG 3.83Å; W11-Q15 HydrophobicContact CE3-CG 3.96Å; W11-Q15 HydrophobicContact CH2-CG 3.73Å; W11-Q15 HydrophobicContact CZ2-CG 3.57Å; W11-Q15 HydrophobicContact CZ3-CG 3.92Å; W11-Q15 WeakPolarHBondContact O-CG 3.39Å; W11-Q15 PolarHBondContact O-N 3.41Å; L12-Q15 PolarHBondContact O-N 3.37Å; L12-Q15 VanDerWaalsContact O-N 3.09Å; Q15-N17 VanDerWaalsContact C-N 3.34Å; Q15-S18 PolarHBondContact O-N 2.92Å; Q15-N19 PolarHBondContact O-N 3.23Å; Q15-N19 VanDerWaalsContact O-N 3.13Å; Q15-L24 HydrophobicContact CB-CD2 4.1Å
16I86.1Confident81.4Confident0 Ų061.1 Ų61.10%031%0.312CS..Hα-helixtrans-65.4-41176-53.2154.1000109.4L12 E13 S18 N19 L24 W26 F34L12-I16 HydrophobicContact CD2-CD1 4.09Å; L12-I16 HydrophobicContact CG-CD1 4.07Å; L12-I16 HydrophobicContact CG-CG1 4.38Å; L12-I16 WeakPolarHBondContact O-CD1 3.23Å; L12-I16 WeakPolarHBondContact O-CG1 3.49Å; L12-I16 PolarHBondContact O-N 3Å; E13-I16 PolarHBondContact O-N 2.93Å; I16-S18 VanDerWaalsContact C-N 3.28Å; I16-S18 PolarHBondContact O-N 3.4Å; I16-N19 PolarHBondContact O-N 3.27Å; I16-N19 PolarHBondContact O-OD1 3.38Å; I16-L24 HydrophobicContact CB-CD2 4.44Å; I16-L24 HydrophobicContact CB-CG 4.28Å; I16-L24 HydrophobicContact CD1-CD1 4.48Å; I16-L24 HydrophobicContact CG1-CD1 3.7Å; I16-L24 HydrophobicContact CG1-CD2 3.78Å; I16-L24 HydrophobicContact CG1-CG 3.59Å; I16-L24 HydrophobicContact CG2-CG 4.42Å; I16-W26 HydrophobicContact CB-CZ2 4.49Å; I16-W26 HydrophobicContact CD1-CH2 4.23Å; I16-W26 HydrophobicContact CD1-CZ2 3.8Å; I16-W26 HydrophobicContact CG2-CB 4.34Å; I16-W26 HydrophobicContact CG2-CD2 3.96Å; I16-W26 HydrophobicContact CG2-CG 3.59Å; I16-W26 VanDerWaalsContact CG2-NE1 3.3Å; I16-F34 HydrophobicContact CD1-CB 3.91Å; I16-F34 HydrophobicContact CD1-CD1 4.31Å; I16-F34 HydrophobicContact CD1-CD2 3.94Å; I16-F34 HydrophobicContact CD1-CG 3.77Å
17N85.8Confident82Confident90 Ų9061.3 Ų61.348%0.48131%0.314SS..Hα-helixtrans-66.5-30175.8-74.7-34.9000113.1E13 M14 Q15 N19 W26E13-N17 WeakPolarHBondContact O-CB 3.4Å; E13-N17 VanDerWaalsContact O-CG 3.29Å; E13-N17 PolarHBondContact O-N 3.33Å; E13-N17 PolarHBondContact O-ND2 3.11Å; E13-N17 VanDerWaalsContact O-ND2 3.1Å; M14-N17 PolarHBondContact O-N 2.95Å; Q15-N17 VanDerWaalsContact C-N 3.34Å; N17-N19 VanDerWaalsContact C-N 3.31Å; N17-W26 PolarHBondContact OD1-NE1 3.44Å
18S83.9Confident82.2Confident57 Ų5753.9 Ų53.940%0.39929%0.289SS..Hα-helixtrans-81-10177.8-54.60000113.2M14 Q15 I16 Q20M14-S18 WeakPolarHBondContact O-CB 3.48Å; M14-S18 PolarHBondContact O-N 2.9Å; M14-S18 PolarHBondContact O-OG 3.19Å; Q15-S18 PolarHBondContact O-N 2.92Å; I16-S18 VanDerWaalsContact C-N 3.28Å; I16-S18 PolarHBondContact O-N 3.4Å; S18-Q20 PolarHBondContact O-N 3.24Å
19N80.7Confident82.5Confident111 Ų11158.6 Ų58.659%0.59431%0.309SS*.THydrogen-bonded Turntrans48.227.6-178.5-69.6-29.4000114.4Q15 I16 N17 I21Q15-N19 PolarHBondContact O-N 3.23Å; Q15-N19 VanDerWaalsContact O-N 3.13Å; I16-N19 PolarHBondContact O-N 3.27Å; I16-N19 PolarHBondContact O-OD1 3.38Å; N17-N19 VanDerWaalsContact C-N 3.31Å; N19-I21 PolarHBondContact O-N 3.2Å
20Q75.3Confident82.6Confident132 Ų13262.6 Ų62.662%0.61733%0.331SS*.  trans-72.9-17.8-174.3-69.3-171.416.500113.2S18S18-Q20 PolarHBondContact O-N 3.24Å
21I77.2Confident82.5Confident9 Ų963 Ų635%0.04633%0.327CS..SBendtrans-115.1120.5-173.3-62163.7000108.7N19 G23 L24 L54N19-I21 PolarHBondContact O-N 3.2Å; I21-G23 PolarHBondContact O-N 2.76Å; I21-L24 HydrophobicContact CB-CB 3.99Å; I21-L24 HydrophobicContact CB-CD2 4.21Å; I21-L24 HydrophobicContact CD1-CD2 4.04Å; I21-L24 HydrophobicContact CG2-CB 4.13Å; I21-L24 WeakPolarHBondContact O-CB 3.19Å; I21-L24 PolarHBondContact O-N 3.32Å; I21-L24 VanDerWaalsContact O-N 3.16Å; I21-L54 HydrophobicContact CD1-CB 3.84Å; I21-L54 HydrophobicContact CD1-CD1 3.33Å; I21-L54 HydrophobicContact CD1-CG 4.18Å
22P75Confident82.3Confident103 Ų10366.1 Ų66.167%0.66934%0.343SS*.THydrogen-bonded Turntrans-64.4127.9-17926.5-33.6000110.4P37P22-P37 WeakPolarHBondContact O-CG 3.44Å
23G77.9Confident82.2Confident32 Ų3266.2 Ų66.233%0.3334%0.343SS..THydrogen-bonded Turntrans88.9-6.9-178.600000115.1I21 I25 P37I21-G23 PolarHBondContact O-N 2.76Å; G23-I25 PolarHBondContact O-N 3.34Å; G23-P37 WeakPolarHBondContact O-CD 3.29Å
24L83.7Confident82.2Confident1 Ų163 Ų631%0.00533%0.328CS..  trans-87.594.8170.4-177.569.4000109.3Q15 I16 I21 Q35 I36 L54Q15-L24 HydrophobicContact CB-CD2 4.1Å; I16-L24 HydrophobicContact CB-CD2 4.44Å; I16-L24 HydrophobicContact CB-CG 4.28Å; I16-L24 HydrophobicContact CD1-CD1 4.48Å; I16-L24 HydrophobicContact CG1-CD1 3.7Å; I16-L24 HydrophobicContact CG1-CD2 3.78Å; I16-L24 HydrophobicContact CG1-CG 3.59Å; I16-L24 HydrophobicContact CG2-CG 4.42Å; I21-L24 HydrophobicContact CB-CB 3.99Å; I21-L24 HydrophobicContact CB-CD2 4.21Å; I21-L24 HydrophobicContact CD1-CD2 4.04Å; I21-L24 HydrophobicContact CG2-CB 4.13Å; I21-L24 WeakPolarHBondContact O-CB 3.19Å; I21-L24 PolarHBondContact O-N 3.32Å; I21-L24 VanDerWaalsContact O-N 3.16Å; L24-Q35 WeakPolarHBondContact CA-O 3.33Å; L24-I36 HydrophobicContact CD1-CG1 3.73Å; L24-L54 HydrophobicContact CD2-CD1 4.15Å
25I83.6Confident82.1Confident79 Ų7961 Ų6141%0.40532%0.318SS..EExtended strand (participates in β ladder)trans-129.9147.4-175.160.4169.7000112.5G23 I27 F34 Q35G23-I25 PolarHBondContact O-N 3.34Å; I25-I27 PolarHBondContact O-N 2.84Å; I25-F34 CarbonylContact O-C 3.58Å; I25-F34 VanDerWaalsContact O-CA 3.27Å; I25-F34 WeakPolarHBondContact O-CA 3.34Å; I25-F34 WeakPolarHBondContact O-CB 3.38Å; I25-Q35 HydrophobicContact CG1-CB 3.98Å; I25-Q35 PolarHBondContact N-O 3.04Å; I25-Q35 PolarHBondContact O-N 2.91Å
26W86.2Confident81.9Confident42 Ų4260.5 Ų60.516%0.15932%0.316CS..EExtended strand (participates in β ladder)trans-73.2120.7165.2-77.2112.3000109.1E13 I16 N17 K29 M32 F34E13-W26 HydrophobicContact CB-CZ2 4.42Å; E13-W26 HydrophobicContact CG-CH2 4.32Å; E13-W26 HydrophobicContact CG-CZ2 4.06Å; I16-W26 HydrophobicContact CB-CZ2 4.49Å; I16-W26 HydrophobicContact CD1-CH2 4.23Å; I16-W26 HydrophobicContact CD1-CZ2 3.8Å; I16-W26 HydrophobicContact CG2-CB 4.34Å; I16-W26 HydrophobicContact CG2-CD2 3.96Å; I16-W26 HydrophobicContact CG2-CG 3.59Å; I16-W26 VanDerWaalsContact CG2-NE1 3.3Å; N17-W26 PolarHBondContact OD1-NE1 3.44Å; W26-K29 HydrophobicContact CB-CG 3.78Å; W26-K29 HydrophobicContact CD2-CG 3.96Å; W26-K29 HydrophobicContact CE3-CG 4.38Å; W26-K29 HydrophobicContact CG-CD 4.35Å; W26-K29 HydrophobicContact CG-CG 3.67Å; W26-M32 HydrophobicContact CH2-SD 4.04Å; W26-M32 HydrophobicContact CZ3-CB 4.48Å; W26-M32 HydrophobicContact CZ3-SD 4.34Å; W26-F34 HydrophobicContact CD2-CB 4.34Å; W26-F34 HydrophobicContact CE3-CB 3.85Å; W26-F34 HydrophobicContact CH2-CD1 4.23Å; W26-F34 HydrophobicContact CZ3-CB 4.03Å; W26-F34 AromaticContact CZ3-CD1 3.85Å; W26-F34 HydrophobicContact CZ3-CD1 3.85Å; W26-F34 HydrophobicContact CZ3-CG 4.36Å
27I85.7Confident81.3Confident89 Ų8962.6 Ų62.646%0.45633%0.329SS..EExtended strand (participates in β ladder)trans-83.4-44.2170-59.1177.6000108.9I25 I33 Q35 T141I25-I27 PolarHBondContact O-N 2.84Å; I27-I33 HydrophobicContact CB-CG2 4.08Å; I27-I33 HydrophobicContact CD1-CG2 4.25Å; I27-I33 PolarHBondContact N-O 2.75Å; I27-Q35 HydrophobicContact CD1-CB 4.04Å; I27-Q35 HydrophobicContact CG1-CB 4.25Å; I27-T141 HydrophobicContact CD1-CG2 3.45Å; I27-T141 VanDerWaalsContact CD1-CG2 3.45Å
28N83.6Confident80.7Confident46 Ų4661.6 Ų61.625%0.24632%0.319CS..EExtended strand (participates in β ladder)trans-147.8113.2176.2-172-15.4000109.6E30 E31 M32 I33N28-E30 WeakPolarHBondContact OD1-CB 3.16Å; N28-E30 PolarHBondContact OD1-N 2.98Å; N28-E31 HydrophobicContact CB-CB 4.25Å; N28-E31 WeakPolarHBondContact ND2-CG 3.4Å; N28-E31 PolarHBondContact ND2-OE2 2.72Å; N28-E31 PolarHBondContact OD1-N 2.81Å; N28-M32 PolarHBondContact O-N 3.06Å; N28-M32 VanDerWaalsContact O-N 3.16Å; N28-I33 HydrophobicContact CB-CB 4.28Å; N28-I33 HydrophobicContact CB-CD1 4.03Å; N28-I33 PolarHBondContact N-O 2.65Å; N28-I33 PolarHBondContact O-N 3.46Å
29K82.6Confident80Confident127 Ų12762.2 Ų62.255%0.55231%0.314SS*.THydrogen-bonded Turntrans-71.4-33.2-179.7-67-173.3-178.2-166.30112.3W26 M32W26-K29 HydrophobicContact CB-CG 3.78Å; W26-K29 HydrophobicContact CD2-CG 3.96Å; W26-K29 HydrophobicContact CE3-CG 4.38Å; W26-K29 HydrophobicContact CG-CD 4.35Å; W26-K29 HydrophobicContact CG-CG 3.67Å; K29-M32 PolarHBondContact O-N 3Å
30E81.6Confident79.5Confident158 Ų15862.1 Ų62.174%0.73831%0.31SS*.THydrogen-bonded Turntrans-70.5-40-176.7-56.6-178.8-176.800111.9N28 M32 R146N28-E30 WeakPolarHBondContact OD1-CB 3.16Å; N28-E30 PolarHBondContact OD1-N 2.98Å; E30-M32 VanDerWaalsContact C-N 3.31Å; E30-R146 PolarHBondContact O-NH2 3.46Å
31E79.7Confident79.1Confident69 Ų6958.3 Ų58.332%0.32230%0.301SS..THydrogen-bonded Turntrans-87.5-0.5175.6-72-164.5101.800113.4N28 I33 R105N28-E31 HydrophobicContact CB-CB 4.25Å; N28-E31 WeakPolarHBondContact ND2-CG 3.4Å; N28-E31 PolarHBondContact ND2-OE2 2.72Å; N28-E31 PolarHBondContact OD1-N 2.81Å; E31-I33 VanDerWaalsContact C-N 3.34Å; E31-I33 HydrophobicContact CB-CD1 3.39Å; E31-I33 HydrophobicContact CB-CG1 3.83Å; E31-I33 HydrophobicContact CG-CD1 4.21Å; E31-I33 PolarHBondContact O-N 3.37Å; E31-I33 WeakPolarHBondContact OE2-CD1 3.3Å; E31-R105 IonicContact OE1-NH1 3.98Å
32M81.1Confident78.5Confident71 Ų7162.4 Ų62.435%0.3534%0.337SS..THydrogen-bonded Turntrans5645.2-178-62.3-74.1-178.400112.8W26 N28 K29 E30 W144W26-M32 HydrophobicContact CH2-SD 4.04Å; W26-M32 HydrophobicContact CZ3-CB 4.48Å; W26-M32 HydrophobicContact CZ3-SD 4.34Å; N28-M32 PolarHBondContact O-N 3.06Å; N28-M32 VanDerWaalsContact O-N 3.16Å; K29-M32 PolarHBondContact O-N 3Å; E30-M32 VanDerWaalsContact C-N 3.31Å; M32-W144 HydrophobicContact CB-CB 3.95Å; M32-W144 HydrophobicContact CB-CG 4.46Å; M32-W144 PolarHBondContact O-N 2.9Å
33I81.2Confident78.2Confident4 Ų461.8 Ų61.82%0.02132%0.323CS..EExtended strand (participates in β ladder)trans-106.4125179.2-56.2154.4000110.3I27 N28 E31 W142 R143I27-I33 HydrophobicContact CB-CG2 4.08Å; I27-I33 HydrophobicContact CD1-CG2 4.25Å; I27-I33 PolarHBondContact N-O 2.75Å; N28-I33 HydrophobicContact CB-CB 4.28Å; N28-I33 HydrophobicContact CB-CD1 4.03Å; N28-I33 PolarHBondContact N-O 2.65Å; N28-I33 PolarHBondContact O-N 3.46Å; E31-I33 VanDerWaalsContact C-N 3.34Å; E31-I33 HydrophobicContact CB-CD1 3.39Å; E31-I33 HydrophobicContact CB-CG1 3.83Å; E31-I33 HydrophobicContact CG-CD1 4.21Å; E31-I33 PolarHBondContact O-N 3.37Å; E31-I33 WeakPolarHBondContact OE2-CD1 3.3Å; I33-W142 VanDerWaalsContact CA-O 3.29Å; I33-W142 WeakPolarHBondContact CA-O 3.34Å; I33-R143 HydrophobicContact CG1-CB 4.18Å; I33-R143 HydrophobicContact CG1-CG 3.98Å
34F85.2Confident77.5Confident0 Ų069.4 Ų69.40%035%0.35CS..EExtended strand (participates in β ladder)trans-134.8158.1178.658.9-80.2000110.5L12 I16 I25 W26 I36 W142 W144L12-F34 HydrophobicContact CD2-CD2 4.24Å; L12-F34 HydrophobicContact CD2-CE2 3.58Å; L12-F34 HydrophobicContact CD2-CZ 3.82Å; I16-F34 HydrophobicContact CD1-CB 3.91Å; I16-F34 HydrophobicContact CD1-CD1 4.31Å; I16-F34 HydrophobicContact CD1-CD2 3.94Å; I16-F34 HydrophobicContact CD1-CG 3.77Å; I25-F34 CarbonylContact O-C 3.58Å; I25-F34 VanDerWaalsContact O-CA 3.27Å; I25-F34 WeakPolarHBondContact O-CA 3.34Å; I25-F34 WeakPolarHBondContact O-CB 3.38Å; W26-F34 HydrophobicContact CD2-CB 4.34Å; W26-F34 HydrophobicContact CE3-CB 3.85Å; W26-F34 HydrophobicContact CH2-CD1 4.23Å; W26-F34 HydrophobicContact CZ3-CB 4.03Å; W26-F34 AromaticContact CZ3-CD1 3.85Å; W26-F34 HydrophobicContact CZ3-CD1 3.85Å; W26-F34 HydrophobicContact CZ3-CG 4.36Å; F34-I36 HydrophobicContact CD2-CD1 4.19Å; F34-I36 HydrophobicContact CD2-CG1 3.73Å; F34-I36 HydrophobicContact CE2-CD1 3.56Å; F34-I36 HydrophobicContact CE2-CG1 3.62Å; F34-W142 HydrophobicContact CD1-CB 4.48Å; F34-W142 HydrophobicContact CD2-CB 4.18Å; F34-W142 HydrophobicContact CE1-CB 3.91Å; F34-W142 HydrophobicContact CE2-CB 3.59Å; F34-W142 HydrophobicContact CE2-CG 4.1Å; F34-W142 HydrophobicContact CZ-CB 3.46Å; F34-W142 VanDerWaalsContact CZ-CB 3.46Å; F34-W142 HydrophobicContact CZ-CG 4.28Å; F34-W142 PolarHBondContact N-O 3.38Å; F34-W142 PolarHBondContact O-N 2.7Å; F34-W144 AromaticContact CD1-CD1 3.84Å; F34-W144 AromaticContact CD1-NE1 3.66Å; F34-W144 AromaticContact CE1-CD1 3.35Å; F34-W144 AromaticContact CE1-CD2 3.86Å; F34-W144 HydrophobicContact CE1-CD2 3.86Å; F34-W144 AromaticContact CE1-CE2 3.43Å; F34-W144 VanDerWaalsContact CE1-CE2 3.43Å; F34-W144 AromaticContact CE1-CG 3.84Å; F34-W144 HydrophobicContact CE1-CG 3.84Å; F34-W144 HydrophobicContact CE1-CZ2 4.12Å; F34-W144 AromaticContact CE1-NE1 3.06Å; F34-W144 HydrophobicContact CZ-CD2 4.26Å; F34-W144 AromaticContact CZ-CE2 3.69Å; F34-W144 AromaticContact CZ-CZ2 3.91Å; F34-W144 HydrophobicContact CZ-CZ2 3.91Å; F34-W144 AromaticContact CZ-NE1 3.75Å
35Q82.1Confident76.9Confident44 Ų4471.9 Ų71.921%0.20638%0.375CS..EExtended strand (participates in β ladder)trans-102.3133.4174.9-165.7175.473.500108.8L24 I25 I27 C139L24-Q35 WeakPolarHBondContact CA-O 3.33Å; I25-Q35 HydrophobicContact CG1-CB 3.98Å; I25-Q35 PolarHBondContact N-O 3.04Å; I25-Q35 PolarHBondContact O-N 2.91Å; I27-Q35 HydrophobicContact CD1-CB 4.04Å; I27-Q35 HydrophobicContact CG1-CB 4.25Å; Q35-C139 HydrophobicContact CG-CB 3.81Å; Q35-C139 VanDerWaalsContact NE2-CB 3.29Å
36I82.6Confident76.4Confident7 Ų772.4 Ų72.44%0.03637%0.372CS..EExtended strand (participates in β ladder)trans-113.8126.6166.6-61-177000107.8L12 L24 F34 W38 L54 L100 R140L12-I36 HydrophobicContact CD2-CD1 4.27Å; L24-I36 HydrophobicContact CD1-CG1 3.73Å; F34-I36 HydrophobicContact CD2-CD1 4.19Å; F34-I36 HydrophobicContact CD2-CG1 3.73Å; F34-I36 HydrophobicContact CE2-CD1 3.56Å; F34-I36 HydrophobicContact CE2-CG1 3.62Å; I36-W38 VanDerWaalsContact C-N 3.35Å; I36-W38 PolarHBondContact O-N 2.96Å; I36-L54 HydrophobicContact CD1-CD2 4.37Å; I36-L54 HydrophobicContact CG2-CD2 3.94Å; I36-L100 HydrophobicContact CD1-CD1 3.61Å; I36-R140 PolarHBondContact N-O 3.19Å
37P72.8Confident75.7Confident43 Ų4374 Ų7428%0.27938%0.384SS..EExtended strand (participates in β ladder)trans-74.493.7171.131.4-27.4000107.1P22 G23P22-P37 WeakPolarHBondContact O-CG 3.44Å; G23-P37 WeakPolarHBondContact O-CD 3.29Å
38W72.3Confident75Confident69 Ų6972.6 Ų72.626%0.26138%0.377SS..  trans-106.8109.9175.9-176.6-83.4000109.6I36 F55 P96 T138I36-W38 VanDerWaalsContact C-N 3.35Å; I36-W38 PolarHBondContact O-N 2.96Å; W38-F55 HydrophobicContact CE3-CE1 4.34Å; W38-F55 AromaticContact CE3-CE2 3.54Å; W38-F55 HydrophobicContact CE3-CE2 3.54Å; W38-F55 AromaticContact CE3-CZ 3.38Å; W38-F55 HydrophobicContact CE3-CZ 3.38Å; W38-F55 HydrophobicContact CH2-CD2 4.44Å; W38-F55 HydrophobicContact CH2-CE1 4.39Å; W38-F55 AromaticContact CH2-CE2 3.91Å; W38-F55 HydrophobicContact CH2-CE2 3.91Å; W38-F55 AromaticContact CH2-CZ 3.99Å; W38-F55 HydrophobicContact CH2-CZ 3.99Å; W38-F55 HydrophobicContact CZ3-CD1 4.35Å; W38-F55 HydrophobicContact CZ3-CD2 4.03Å; W38-F55 AromaticContact CZ3-CE1 3.54Å; W38-F55 HydrophobicContact CZ3-CE1 3.54Å; W38-F55 AromaticContact CZ3-CE2 3.13Å; W38-F55 HydrophobicContact CZ3-CE2 3.13Å; W38-F55 AromaticContact CZ3-CZ 2.92Å; W38-F55 HydrophobicContact CZ3-CZ 2.92Å; W38-P96 HydrophobicContact CE3-CB 4.3Å; W38-P96 HydrophobicContact CE3-CG 4.39Å; W38-P96 HydrophobicContact CH2-CB 4.19Å; W38-P96 HydrophobicContact CH2-CG 3.4Å; W38-P96 VanDerWaalsContact CH2-CG 3.4Å; W38-P96 HydrophobicContact CZ2-CG 4.15Å; W38-P96 HydrophobicContact CZ3-CB 3.7Å; W38-P96 HydrophobicContact CZ3-CG 3.42Å; W38-P96 VanDerWaalsContact CZ3-CG 3.42Å; W38-T138 PolarHBondContact O-OG1 2.94Å
39K70Confident74.4Confident71 Ų7175.9 Ų75.931%0.30939%0.394SS..  trans-99.9127.6170.9-164.9176.2-172.4175.30109A41 G45 D51K39-A41 PolarHBondContact O-N 3.34Å; K39-G45 PolarHBondContact NZ-O 2.98Å; K39-D51 HydrophobicContact CB-CB 4.33Å; K39-D51 WeakPolarHBondContact CB-OD1 3.45Å; K39-D51 WeakPolarHBondContact CD-OD1 3.27Å; K39-D51 WeakPolarHBondContact CD-OD2 3.39Å
40H71.2Confident73.9Confident108 Ų10877 Ų7750%0.540%0.399SS..  trans-62.1124.7175.2-87-80.9000110.2A42 K43H40-A42 PolarHBondContact O-N 3.36Å; H40-A42 VanDerWaalsContact O-N 3.11Å; H40-K43 WeakPolarHBondContact O-CB 3.43Å; H40-K43 PolarHBondContact O-N 3.35Å
41A65.1Low73.4Confident53 Ų5371.3 Ų71.344%0.43837%0.374SS..THydrogen-bonded Turntrans-59.8-22.4-178.400000114K39 K43 W46K39-A41 PolarHBondContact O-N 3.34Å; A41-K43 VanDerWaalsContact C-N 3.26Å; A41-K43 PolarHBondContact O-N 2.91Å; A41-W46 HydrophobicContact CB-CD2 4.15Å; A41-W46 HydrophobicContact CB-CG 4.37Å; A41-W46 HydrophobicContact CB-CZ2 4.39Å
42A65.4Low73.2Confident95 Ų9568.6 Ų68.679%0.78536%0.364SS*.THydrogen-bonded Turntrans-79.3-0.9177.400000114.2H40H40-A42 PolarHBondContact O-N 3.36Å; H40-A42 VanDerWaalsContact O-N 3.11Å
43K68.8Low73Confident89 Ų8967.1 Ų67.139%0.38736%0.359SS..SBendtrans-90.8133.7179.9-160.7170.1-174.5173.50110.1H40 A41 G45 W46H40-K43 WeakPolarHBondContact O-CB 3.43Å; H40-K43 PolarHBondContact O-N 3.35Å; A41-K43 VanDerWaalsContact C-N 3.26Å; A41-K43 PolarHBondContact O-N 2.91Å; K43-G45 PolarHBondContact O-N 3Å; K43-W46 PolarHBondContact O-N 3.25Å
44H64.1Low73Confident193 Ų19367.4 Ų67.489%0.89436%0.361SS*.THydrogen-bonded Turntrans-53.7134.9173-76.3-73.1000110.9
45G69.8Low72.7Confident52 Ų5270.4 Ų70.454%0.53637%0.374SS..THydrogen-bonded Turntrans83.223.4-174.800000114.7K39 K43K39-G45 PolarHBondContact NZ-O 2.98Å; K43-G45 PolarHBondContact O-N 3Å
46W73.1Confident72.5Confident90 Ų9074.3 Ų74.334%0.34139%0.387SS..  trans-76.1121.4166.9-176.482.8000110A41 K43 I48 D51 A52A41-W46 HydrophobicContact CB-CD2 4.15Å; A41-W46 HydrophobicContact CB-CG 4.37Å; A41-W46 HydrophobicContact CB-CZ2 4.39Å; K43-W46 PolarHBondContact O-N 3.25Å; W46-I48 HydrophobicContact CH2-CB 4.01Å; W46-I48 HydrophobicContact CH2-CG1 4.01Å; W46-I48 HydrophobicContact CZ3-CB 3.91Å; W46-I48 HydrophobicContact CZ3-CG1 4.37Å; W46-D51 HydrophobicContact CG-CB 4.48Å; W46-A52 HydrophobicContact CH2-CB 4.15Å; W46-A52 HydrophobicContact CZ2-CB 3.83Å
47D71.3Confident72.4Confident76 Ų7675.5 Ų75.541%0.40640%0.396SS..  trans-109.5117.6-178.6-86-52.8000109.6N49 K50 D51D47-N49 PolarHBondContact O-N 3.13Å; D47-N49 VanDerWaalsContact O-N 3.16Å; D47-K50 HydrophobicContact CB-CB 3.97Å; D47-K50 HydrophobicContact CB-CD 4.13Å; D47-K50 HydrophobicContact CB-CG 3.97Å; D47-K50 PolarHBondContact O-N 2.87Å; D47-D51 PolarHBondContact N-OD2 2.95Å; D47-D51 WeakPolarHBondContact O-CB 3.47Å; D47-D51 PolarHBondContact O-N 3.24Å
48I71.8Confident72.7Confident60 Ų6075.4 Ų75.431%0.30839%0.39SS..Hα-helixtrans-56.9-36.6179.8-169.8170.9000113W46 K50 A52 L74W46-I48 HydrophobicContact CH2-CB 4.01Å; W46-I48 HydrophobicContact CH2-CG1 4.01Å; W46-I48 HydrophobicContact CZ3-CB 3.91Å; W46-I48 HydrophobicContact CZ3-CG1 4.37Å; I48-K50 VanDerWaalsContact C-N 3.31Å; I48-K50 PolarHBondContact O-N 3.26Å; I48-A52 HydrophobicContact CG1-CB 3.79Å; I48-A52 WeakPolarHBondContact O-CA 3.38Å; I48-A52 WeakPolarHBondContact O-CB 3.39Å; I48-A52 PolarHBondContact O-N 2.89Å; I48-L74 HydrophobicContact CD1-CD1 3.34Å; I48-L74 HydrophobicContact CD1-CD2 3.26Å; I48-L74 HydrophobicContact CD1-CG 3.84Å
49N71.9Confident73.1Confident115 Ų11573.4 Ų73.462%0.61539%0.389SS*.Hα-helixtrans-71.7-28.2-178.3-67-57.6000112.5D47D47-N49 PolarHBondContact O-N 3.13Å; D47-N49 VanDerWaalsContact O-N 3.16Å
50K71.7Confident73.5Confident150 Ų15074.1 Ų74.165%0.65240%0.395SS*.Hα-helixtrans-98.5-49.2-174.5-56.4-175-175.9-170.30111.4D47 I48D47-K50 HydrophobicContact CB-CB 3.97Å; D47-K50 HydrophobicContact CB-CD 4.13Å; D47-K50 HydrophobicContact CB-CG 3.97Å; D47-K50 PolarHBondContact O-N 2.87Å; I48-K50 VanDerWaalsContact C-N 3.31Å; I48-K50 PolarHBondContact O-N 3.26Å
51D70.9Confident73.7Confident38 Ų3872.7 Ų72.720%0.20339%0.388CS..Hα-helixtrans-87.5-25.2-173.4-61.7-61.7000112.8K39 W46 D47K39-D51 HydrophobicContact CB-CB 4.33Å; K39-D51 WeakPolarHBondContact CB-OD1 3.45Å; K39-D51 WeakPolarHBondContact CD-OD1 3.27Å; K39-D51 WeakPolarHBondContact CD-OD2 3.39Å; W46-D51 HydrophobicContact CG-CB 4.48Å; D47-D51 PolarHBondContact N-OD2 2.95Å; D47-D51 WeakPolarHBondContact O-CB 3.47Å; D47-D51 PolarHBondContact O-N 3.24Å
52A74.3Confident74.1Confident13 Ų1371.5 Ų71.511%0.10738%0.375CS..SBendtrans-1005.1-176.900000114.7W46 I48 L54 F55 R56W46-A52 HydrophobicContact CH2-CB 4.15Å; W46-A52 HydrophobicContact CZ2-CB 3.83Å; I48-A52 HydrophobicContact CG1-CB 3.79Å; I48-A52 WeakPolarHBondContact O-CA 3.38Å; I48-A52 WeakPolarHBondContact O-CB 3.39Å; I48-A52 PolarHBondContact O-N 2.89Å; A52-L54 VanDerWaalsContact C-N 3.29Å; A52-L54 PolarHBondContact O-N 3.4Å; A52-F55 PolarHBondContact O-N 3.39Å; A52-F55 VanDerWaalsContact O-N 3.08Å; A52-R56 WeakPolarHBondContact O-CB 3.34Å; A52-R56 PolarHBondContact O-N 2.75Å
53C78.4Confident74.3Confident39 Ų3969.2 Ų69.226%0.26436%0.361SS..Hα-helixtrans-53.9-44.2-176.6-174.40000112.3F55 R56 S57C53-F55 PolarHBondContact O-N 3.41Å; C53-R56 PolarHBondContact O-N 3.01Å; C53-S57 PolarHBondContact O-N 2.86Å; C53-S57 PolarHBondContact O-OG 2.92Å
54L80.6Confident74.2Confident11 Ų1172.7 Ų72.76%0.05837%0.372CS..Hα-helixtrans-59.9-47176.6-177.164.8000112.9W11 L12 I21 L24 I36 A52 R56 S57 W58W11-L54 HydrophobicContact CH2-CD1 3.91Å; W11-L54 HydrophobicContact CZ3-CD1 3.79Å; L12-L54 HydrophobicContact CD1-CD1 3.87Å; L12-L54 HydrophobicContact CD1-CD2 4.25Å; I21-L54 HydrophobicContact CD1-CB 3.84Å; I21-L54 HydrophobicContact CD1-CD1 3.33Å; I21-L54 HydrophobicContact CD1-CG 4.18Å; L24-L54 HydrophobicContact CD2-CD1 4.15Å; I36-L54 HydrophobicContact CD1-CD2 4.37Å; I36-L54 HydrophobicContact CG2-CD2 3.94Å; A52-L54 VanDerWaalsContact C-N 3.29Å; A52-L54 PolarHBondContact O-N 3.4Å; L54-R56 VanDerWaalsContact C-N 3.34Å; L54-S57 PolarHBondContact O-N 2.93Å; L54-W58 WeakPolarHBondContact O-CB 3.16Å; L54-W58 PolarHBondContact O-N 2.86Å
55F78.3Confident74.2Confident63 Ų6366.3 Ų66.328%0.27634%0.34SS..Hα-helixtrans-70.2-34.4-178.3-59.6-65.4000112W38 A52 C53 W58 A59W38-F55 HydrophobicContact CE3-CE1 4.34Å; W38-F55 AromaticContact CE3-CE2 3.54Å; W38-F55 HydrophobicContact CE3-CE2 3.54Å; W38-F55 AromaticContact CE3-CZ 3.38Å; W38-F55 HydrophobicContact CE3-CZ 3.38Å; W38-F55 HydrophobicContact CH2-CD2 4.44Å; W38-F55 HydrophobicContact CH2-CE1 4.39Å; W38-F55 AromaticContact CH2-CE2 3.91Å; W38-F55 HydrophobicContact CH2-CE2 3.91Å; W38-F55 AromaticContact CH2-CZ 3.99Å; W38-F55 HydrophobicContact CH2-CZ 3.99Å; W38-F55 HydrophobicContact CZ3-CD1 4.35Å; W38-F55 HydrophobicContact CZ3-CD2 4.03Å; W38-F55 AromaticContact CZ3-CE1 3.54Å; W38-F55 HydrophobicContact CZ3-CE1 3.54Å; W38-F55 AromaticContact CZ3-CE2 3.13Å; W38-F55 HydrophobicContact CZ3-CE2 3.13Å; W38-F55 AromaticContact CZ3-CZ 2.92Å; W38-F55 HydrophobicContact CZ3-CZ 2.92Å; A52-F55 PolarHBondContact O-N 3.39Å; A52-F55 VanDerWaalsContact O-N 3.08Å; C53-F55 PolarHBondContact O-N 3.41Å; F55-W58 PolarHBondContact O-N 2.86Å; F55-A59 VanDerWaalsContact O-CB 3.3Å; F55-A59 WeakPolarHBondContact O-CB 3.5Å; F55-A59 PolarHBondContact O-N 3.4Å
56R78.1Confident73.6Confident125 Ų12571 Ų7147%0.47235%0.346SS..Hα-helixtrans-62.4-50.9174.4-165.8-178.8-155.6174.26.9110.9A52 C53 L54 W58 A59 I60 Y65A52-R56 WeakPolarHBondContact O-CB 3.34Å; A52-R56 PolarHBondContact O-N 2.75Å; C53-R56 PolarHBondContact O-N 3.01Å; L54-R56 VanDerWaalsContact C-N 3.34Å; R56-W58 VanDerWaalsContact C-N 3.28Å; R56-W58 PolarHBondContact O-N 3.41Å; R56-A59 PolarHBondContact O-N 2.86Å; R56-I60 HydrophobicContact CG-CD1 4.15Å; R56-I60 WeakPolarHBondContact O-CD1 3.47Å; R56-I60 VanDerWaalsContact O-CG1 3.3Å; R56-I60 WeakPolarHBondContact O-CG1 3.3Å; R56-I60 PolarHBondContact O-N 3.44Å; R56-Y65 PolarHBondContact NH2-OH 3.21Å
57S80.6Confident72.6Confident32 Ų3270.8 Ų70.822%0.22436%0.364CS..Hα-helixtrans-60.9-38.4177.8-62.30000111.8C53 L54 H61C53-S57 PolarHBondContact O-N 2.86Å; C53-S57 PolarHBondContact O-OG 2.92Å; L54-S57 PolarHBondContact O-N 2.93Å; S57-H61 WeakPolarHBondContact O-CB 3.3Å; S57-H61 PolarHBondContact O-N 3.44Å
58W80.2Confident71.7Confident41 Ų4171 Ų7116%0.15538%0.384CS..Hα-helixtrans-66.8-42.9174.9-179-116.1000113M8 W11 L54 F55 R56 I60 H61 T62M8-W58 HydrophobicContact CB-CH2 3.56Å; M8-W58 HydrophobicContact CB-CZ2 3.66Å; M8-W58 HydrophobicContact CB-CZ3 4.09Å; M8-W58 HydrophobicContact CG-CD2 4.15Å; M8-W58 HydrophobicContact CG-CE3 4.14Å; M8-W58 HydrophobicContact CG-CH2 3.93Å; M8-W58 HydrophobicContact CG-CZ2 3.9Å; M8-W58 HydrophobicContact CG-CZ3 4.03Å; W11-W58 HydrophobicContact CB-CE3 4.34Å; W11-W58 HydrophobicContact CB-CZ3 3.67Å; W11-W58 AromaticContact CD2-CE3 3.35Å; W11-W58 HydrophobicContact CD2-CE3 3.35Å; W11-W58 AromaticContact CD2-CZ3 3.65Å; W11-W58 HydrophobicContact CD2-CZ3 3.65Å; W11-W58 AromaticContact CE2-CE3 3.79Å; W11-W58 HydrophobicContact CE3-CD2 4.24Å; W11-W58 AromaticContact CE3-CE3 3.34Å; W11-W58 HydrophobicContact CE3-CE3 3.34Å; W11-W58 AromaticContact CE3-CZ3 3.86Å; W11-W58 HydrophobicContact CE3-CZ3 3.86Å; W11-W58 AromaticContact CG-CE3 3.8Å; W11-W58 HydrophobicContact CG-CE3 3.8Å; W11-W58 AromaticContact CG-CZ3 3.56Å; W11-W58 HydrophobicContact CG-CZ3 3.56Å; W11-W58 HydrophobicContact CH2-CB 3.66Å; W11-W58 HydrophobicContact CH2-CE3 4.18Å; W11-W58 HydrophobicContact CZ2-CB 4.21Å; W11-W58 HydrophobicContact CZ2-CE3 4.19Å; W11-W58 HydrophobicContact CZ3-CB 3.93Å; W11-W58 HydrophobicContact CZ3-CD2 4.31Å; W11-W58 AromaticContact CZ3-CE3 3.77Å; W11-W58 HydrophobicContact CZ3-CE3 3.77Å; W11-W58 HydrophobicContact CZ3-CG 4.42Å; L54-W58 WeakPolarHBondContact O-CB 3.16Å; L54-W58 PolarHBondContact O-N 2.86Å; F55-W58 PolarHBondContact O-N 2.86Å; R56-W58 VanDerWaalsContact C-N 3.28Å; R56-W58 PolarHBondContact O-N 3.41Å; W58-I60 VanDerWaalsContact C-N 3.32Å; W58-I60 PolarHBondContact O-N 3.49Å; W58-H61 AromaticContact CZ3-CD2 3.9Å; W58-H61 PolarHBondContact O-N 3.4Å; W58-T62 HydrophobicContact CD2-CG2 3.93Å; W58-T62 HydrophobicContact CE3-CG2 4.26Å; W58-T62 HydrophobicContact CH2-CG2 3.87Å; W58-T62 HydrophobicContact CZ2-CG2 3.51Å; W58-T62 HydrophobicContact CZ3-CG2 4.24Å; W58-T62 WeakPolarHBondContact O-CG2 3.43Å; W58-T62 PolarHBondContact O-N 3.06Å; W58-T62 PolarHBondContact O-OG1 3.4Å
59A79.6Confident70.3Confident28 Ų2872.1 Ų72.123%0.23139%0.394CS..Hα-helixtrans-64.8-37.1177.800000111.9F55 R56 T62 G63 R64 Y65F55-A59 VanDerWaalsContact O-CB 3.3Å; F55-A59 WeakPolarHBondContact O-CB 3.5Å; F55-A59 PolarHBondContact O-N 3.4Å; R56-A59 PolarHBondContact O-N 2.86Å; A59-T62 PolarHBondContact O-OG1 2.75Å; A59-G63 PolarHBondContact O-N 2.95Å; A59-R64 PolarHBondContact O-N 3.45Å; A59-Y65 PolarHBondContact O-N 2.97Å
60I78.9Confident69Low85 Ų8579.3 Ų79.344%0.43641%0.412SS..Hα-helixtrans-63.8-50.3171.8-68.1161.1000109.8R56 W58 T62 G63 Y65R56-I60 HydrophobicContact CG-CD1 4.15Å; R56-I60 WeakPolarHBondContact O-CD1 3.47Å; R56-I60 VanDerWaalsContact O-CG1 3.3Å; R56-I60 WeakPolarHBondContact O-CG1 3.3Å; R56-I60 PolarHBondContact O-N 3.44Å; W58-I60 VanDerWaalsContact C-N 3.32Å; W58-I60 PolarHBondContact O-N 3.49Å; I60-T62 VanDerWaalsContact C-N 3.32Å; I60-T62 PolarHBondContact O-N 2.9Å; I60-G63 PolarHBondContact O-N 3.47Å; I60-Y65 HydrophobicContact CD1-CD1 4.24Å; I60-Y65 HydrophobicContact CG1-CD1 3.57Å; I60-Y65 HydrophobicContact CG1-CE1 4.34Å; I60-Y65 HydrophobicContact CG1-CG 4.39Å
61H74.8Confident67.7Low79 Ų7976 Ų7637%0.36641%0.413SS..Hα-helixtrans-62.4-37.5-177-17474.5000113.1M6 W11 S57 W58 G63M6-H61 WeakPolarHBondContact CB-NE2 3.5Å; W11-H61 AromaticContact CD1-CD2 3.33Å; W11-H61 AromaticContact CD1-CE1 3.66Å; W11-H61 AromaticContact CD1-CG 3.48Å; W11-H61 VanDerWaalsContact CD1-CG 3.48Å; W11-H61 AromaticContact CD1-ND1 3.69Å; W11-H61 AromaticContact CD1-NE2 3.46Å; W11-H61 AromaticContact NE1-CD2 3.66Å; W11-H61 AromaticContact NE1-CG 3.33Å; W11-H61 VanDerWaalsContact NE1-CG 3.33Å; W11-H61 AromaticContact NE1-ND1 3.64Å; S57-H61 WeakPolarHBondContact O-CB 3.3Å; S57-H61 PolarHBondContact O-N 3.44Å; W58-H61 AromaticContact CZ3-CD2 3.9Å; W58-H61 PolarHBondContact O-N 3.4Å; H61-G63 PolarHBondContact O-N 3.15Å
62T73.4Confident66.4Low27 Ų2776.6 Ų76.617%0.16642%0.423CS..THydrogen-bonded Turntrans-77.6-3.7176.254.10000113.6W58 A59 I60 R64W58-T62 HydrophobicContact CD2-CG2 3.93Å; W58-T62 HydrophobicContact CE3-CG2 4.26Å; W58-T62 HydrophobicContact CH2-CG2 3.87Å; W58-T62 HydrophobicContact CZ2-CG2 3.51Å; W58-T62 HydrophobicContact CZ3-CG2 4.24Å; W58-T62 WeakPolarHBondContact O-CG2 3.43Å; W58-T62 PolarHBondContact O-N 3.06Å; W58-T62 PolarHBondContact O-OG1 3.4Å; A59-T62 PolarHBondContact O-OG1 2.75Å; I60-T62 VanDerWaalsContact C-N 3.32Å; I60-T62 PolarHBondContact O-N 2.9Å; T62-R64 PolarHBondContact O-N 3.03Å; T62-R64 WeakPolarHBondContact OG1-CG 3.35Å
63G69.9Low65Low48 Ų4884.5 Ų84.550%0.49546%0.458SS..THydrogen-bonded Turntrans70.113.2-177.200000113.7A59 I60 H61 Y65A59-G63 PolarHBondContact O-N 2.95Å; I60-G63 PolarHBondContact O-N 3.47Å; H61-G63 PolarHBondContact O-N 3.15Å; G63-Y65 VanDerWaalsContact C-N 3.32Å
64R66.7Low63.4Low161 Ų16187 Ų8761%0.60847%0.468SS*.SBendtrans-78.6-19.8176.9-64.6-74172.2167.2-3.7111.7A59 T62 E89A59-R64 PolarHBondContact O-N 3.45Å; T62-R64 PolarHBondContact O-N 3.03Å; T62-R64 WeakPolarHBondContact OG1-CG 3.35Å; R64-E89 IonicContact CZ-OE1 2.72Å; R64-E89 IonicContact NH1-OE1 3.78Å; R64-E89 IonicContact NH2-OE1 3.04Å; R64-E89 PolarHBondContact NH2-OE1 2.88Å
65Y63.1Low61.4Low59 Ų5990.9 Ų90.923%0.23150%0.495CS..  trans-122.3124176-174.8-97000110.9R56 A59 I60 G63 A67 A72R56-Y65 PolarHBondContact NH2-OH 3.21Å; A59-Y65 PolarHBondContact O-N 2.97Å; I60-Y65 HydrophobicContact CD1-CD1 4.24Å; I60-Y65 HydrophobicContact CG1-CD1 3.57Å; I60-Y65 HydrophobicContact CG1-CE1 4.34Å; I60-Y65 HydrophobicContact CG1-CG 4.39Å; G63-Y65 VanDerWaalsContact C-N 3.32Å; Y65-A67 HydrophobicContact CE1-CB 4.16Å; Y65-A72 HydrophobicContact CE2-CB 4.43Å
66K58.9Low59.9Low150 Ų15096.5 Ų96.565%0.65252%0.522SS*.  trans-113.9108.8172.9-68.1-175.8178.9-1790108.8G68K66-G68 PolarHBondContact O-N 3.37Å; K66-G68 VanDerWaalsContact O-N 3.13Å
67A51.8Low57.9Low87 Ų8794.3 Ų94.372%0.71953%0.525SS*.THydrogen-bonded Turntrans-64.8112.4173.100000108.7Y65Y65-A67 HydrophobicContact CE1-CB 4.16Å
68G52.1Low56.2Low80 Ų8099.1 Ų99.183%0.82555%0.553SS**THydrogen-bonded Turntrans112-2.1174.100000116.9K66K66-G68 PolarHBondContact O-N 3.37Å; K66-G68 VanDerWaalsContact O-N 3.13Å
69T42.2Very low54.6Low83 Ų83100.3 Ų100.351%0.50958%0.578SS.*SBendtrans-88.3131.6165.9-43.70000108.6A71 A72T69-A71 CarbonylContact O-C 3.58Å; T69-A71 PolarHBondContact O-N 3.2Å; T69-A72 PolarHBondContact O-N 3.47Å
70R44.8Very low52.8Low266 Ų266104.3 Ų104.3100%1.00460%0.603SS**THydrogen-bonded Turntrans-58.58.2-178.1-147.1170.2177.8152.9-2.8115.5
71A44.6Very low50.8Low82 Ų82106.3 Ų106.368%0.67861%0.609SS**THydrogen-bonded Turntrans-111.419.4169.900000112.3T69 Q73T69-A71 CarbonylContact O-C 3.58Å; T69-A71 PolarHBondContact O-N 3.2Å; A71-Q73 PolarHBondContact O-N 3.37Å
72A43.3Very low49.3Very low50 Ų50111 Ų11141%0.41363%0.631SS.*  trans-70.956.416100000109.4Y65 T69 L74Y65-A72 HydrophobicContact CE2-CB 4.43Å; T69-A72 PolarHBondContact O-N 3.47Å; A72-L74 PolarHBondContact O-N 3.3Å
73Q44.2Very low47.7Very low178 Ų178115.4 Ų115.483%0.83265%0.653SS**  trans-63.488.9150.9-111.3171.7-16.600105A71 C75A71-Q73 PolarHBondContact O-N 3.37Å; Q73-C75 PolarHBondContact O-N 3.16Å
74L45.8Very low46Very low93 Ų93118.5 Ų118.549%0.48767%0.667SS.*  trans-52103.3140.7-179.472.7000104.9I48 A72 E76I48-L74 HydrophobicContact CD1-CD1 3.34Å; I48-L74 HydrophobicContact CD1-CD2 3.26Å; I48-L74 HydrophobicContact CD1-CG 3.84Å; A72-L74 PolarHBondContact O-N 3.3Å; L74-E76 PolarHBondContact O-N 3.32Å
75C37.9Very low45.2Very low92 Ų92116.4 Ų116.462%0.62267%0.674SS**  trans-65.8114.4179.673.70000107.4Q73 C77Q73-C75 PolarHBondContact O-N 3.16Å; C75-C77 PolarHBondContact O-N 2.86Å
76E46.2Very low43.9Very low181 Ų181125 Ų12585%0.84671%0.706SS**  trans-73.728.4171.1-105167.574.600112.3L74L74-E76 PolarHBondContact O-N 3.32Å
77C37.2Very low42.6Very low78 Ų78123.6 Ų123.653%0.52771%0.71SS.*  trans-120.797.1-174-55.10000110.8C75 G79C75-C77 PolarHBondContact O-N 2.86Å; C77-G79 PolarHBondContact O-N 2.9Å
78T45.4Very low41.9Very low134 Ų134131.7 Ų131.782%0.82272%0.722SS**THydrogen-bonded Turntrans-54.276.2153-40.90000109
79G46.9Very low41.1Very low66 Ų66133 Ų13368%0.6871%0.707SS**THydrogen-bonded Turntrans156.4-14.2171.800000121.2C77C77-G79 PolarHBondContact O-N 2.9Å
80C40.9Very low40.5Very low111 Ų111138 Ų13875%0.7572%0.722SS**  trans-114.480.8-167.5-67.60000114.6H82C80-H82 PolarHBondContact O-N 3.08Å
81F37.3Very low39.9Very low127 Ų127129.4 Ų129.456%0.55769%0.691SS**  trans-82.145.9168.5-129.4-79.5000112.1K91 S93F81-K91 HydrophobicContact CD1-CD 3.83Å; F81-K91 HydrophobicContact CD1-CG 4.18Å; F81-K91 HydrophobicContact CE1-CD 4.19Å; F81-K91 HydrophobicContact CE1-CG 4.02Å; F81-K91 VanDerWaalsContact O-CE 3.29Å; F81-K91 WeakPolarHBondContact O-CE 3.24Å; F81-K91 PolarHBondContact O-NZ 3.09Å; F81-S93 VanDerWaalsContact CD1-OG 3.24Å; F81-S93 WeakPolarHBondContact CD1-OG 3.39Å; F81-S93 VanDerWaalsContact CE1-CB 3.47Å; F81-S93 WeakPolarHBondContact CE1-OG 3.29Å
82H43.4Very low39.6Very low179 Ų179130.2 Ų130.283%0.82968%0.681SS**  trans-113.485.2175.8-113.3-149.3000111.6C80C80-H82 PolarHBondContact O-N 3.08Å
83L38.9Very low39.2Very low119 Ų119130.5 Ų130.562%0.62368%0.68SS**  trans-55134.3162.5-85.981.7000110.9K91L83-K91 HydrophobicContact CD1-CD 4.16Å; L83-K91 HydrophobicContact CD1-CG 4.02Å
84S34Very low39Very low113 Ų113127.8 Ų127.879%0.7966%0.662SS**  trans-77.1157.1157-101.50000111.7
85P50Low38.8Very low117 Ų117126.2 Ų126.276%0.7666%0.659SS**SBendtrans-106.2107.2-147.335.5-25.6000112.5
86R35.8Very low39.2Very low240 Ų240123.6 Ų123.691%0.90664%0.641SS**SBendtrans-162.966.1156.2-125.2179.9-131.9-129.44.1112.9
87T31.6Very low38.9Very low120 Ų120117.2 Ų117.274%0.73662%0.619SS**  trans160.5122.3147.538.10000104.8E89T87-E89 PolarHBondContact O-N 3.25Å
88R36.9Very low39.4Very low257 Ų257118.7 Ų118.797%0.9762%0.618SS**  trans-69.260176-169.1-178.4-179.8178.80.1109.8K90R88-K90 PolarHBondContact O-N 2.98Å
89E36.2Very low39.6Very low107 Ų107115.4 Ų115.450%0.559%0.594SS.*  trans-74.5110.8155.6-103.9174.158.800104.8R64 T87 K91R64-E89 IonicContact CZ-OE1 2.72Å; R64-E89 IonicContact NH1-OE1 3.78Å; R64-E89 IonicContact NH2-OE1 3.04Å; R64-E89 PolarHBondContact NH2-OE1 2.88Å; T87-E89 PolarHBondContact O-N 3.25Å; E89-K91 PolarHBondContact O-N 2.68Å
90K29.7Very low40Very low189 Ų189112.7 Ų112.782%0.82256%0.564SS**  trans-40.2115.1169.9-97174.4174.21710107.3R88 E92R88-K90 PolarHBondContact O-N 2.98Å; K90-E92 PolarHBondContact O-N 3.04Å
91K31.4Very low40.5Very low85 Ų85116.2 Ų116.237%0.3756%0.562SS.*  trans-5393.2163.3-99.9179-174.8165.80106.3F81 L83 E89 S93F81-K91 HydrophobicContact CD1-CD 3.83Å; F81-K91 HydrophobicContact CD1-CG 4.18Å; F81-K91 HydrophobicContact CE1-CD 4.19Å; F81-K91 HydrophobicContact CE1-CG 4.02Å; F81-K91 VanDerWaalsContact O-CE 3.29Å; F81-K91 WeakPolarHBondContact O-CE 3.24Å; F81-K91 PolarHBondContact O-NZ 3.09Å; L83-K91 HydrophobicContact CD1-CD 4.16Å; L83-K91 HydrophobicContact CD1-CG 4.02Å; E89-K91 PolarHBondContact O-N 2.68Å; K91-S93 WeakPolarHBondContact CB-OG 2.9Å; K91-S93 PolarHBondContact O-N 2.73Å
92E38.6Very low41.1Very low99 Ų99110.3 Ų110.346%0.46354%0.536SS..  trans-73.560.8164.1-164.896.3-172.300106K90 R94K90-E92 PolarHBondContact O-N 3.04Å; E92-R94 HydrophobicContact CG-CB 4.35Å; E92-R94 HydrophobicContact CG-CG 4.28Å; E92-R94 PolarHBondContact O-N 3.13Å; E92-R94 WeakPolarHBondContact OE1-CD 3.21Å; E92-R94 IonicContact OE1-CZ 2.65Å; E92-R94 IonicContact OE1-NE 3.79Å; E92-R94 PolarHBondContact OE1-NE 3Å; E92-R94 IonicContact OE1-NH1 3.88Å; E92-R94 PolarHBondContact OE1-NH1 2.84Å; E92-R94 IonicContact OE1-NH2 3.38Å
93S35.2Very low41.5Very low56 Ų56111.5 Ų111.539%0.39253%0.534SS..  trans-73.336.3170.4-34.70000109.8F81 K91F81-S93 VanDerWaalsContact CD1-OG 3.24Å; F81-S93 WeakPolarHBondContact CD1-OG 3.39Å; F81-S93 VanDerWaalsContact CE1-CB 3.47Å; F81-S93 WeakPolarHBondContact CE1-OG 3.29Å; K91-S93 WeakPolarHBondContact CB-OG 2.9Å; K91-S93 PolarHBondContact O-N 2.73Å
94R40Very low41.9Very low121 Ų121109.1 Ų109.146%0.45753%0.525SS..  trans-75133.8-178.8-77.9-168.2-169.214710.6107.7E92 E98E92-R94 HydrophobicContact CG-CB 4.35Å; E92-R94 HydrophobicContact CG-CG 4.28Å; E92-R94 PolarHBondContact O-N 3.13Å; E92-R94 WeakPolarHBondContact OE1-CD 3.21Å; E92-R94 IonicContact OE1-CZ 2.65Å; E92-R94 IonicContact OE1-NE 3.79Å; E92-R94 PolarHBondContact OE1-NE 3Å; E92-R94 IonicContact OE1-NH1 3.88Å; E92-R94 PolarHBondContact OE1-NH1 2.84Å; E92-R94 IonicContact OE1-NH2 3.38Å; R94-E98 HydrophobicContact CB-CB 3.73Å; R94-E98 HydrophobicContact CG-CB 4.15Å; R94-E98 IonicContact NE-OE1 3.83Å
95S40.2Very low42.4Very low60 Ų60109.3 Ų109.342%0.4251%0.508SS..  trans-48144.1170.1172.70000108.8A97 E98 M99S95-A97 PolarHBondContact O-N 2.82Å; S95-A97 PolarHBondContact OG-N 3Å; S95-E98 PolarHBondContact N-OE2 3.18Å; S95-E98 CarbonylContact O-C 3.56Å; S95-E98 WeakPolarHBondContact O-CA 3.48Å; S95-E98 WeakPolarHBondContact O-CB 3.11Å; S95-E98 PolarHBondContact O-N 3.48Å; S95-M99 PolarHBondContact O-N 3.45Å
96P46.4Very low42.1Very low36 Ų36107.1 Ų107.123%0.23451%0.508CS..Hα-helixtrans-49.5-29.8173.8-26.632.7000112.9W38 M99 L100W38-P96 HydrophobicContact CE3-CB 4.3Å; W38-P96 HydrophobicContact CE3-CG 4.39Å; W38-P96 HydrophobicContact CH2-CB 4.19Å; W38-P96 HydrophobicContact CH2-CG 3.4Å; W38-P96 VanDerWaalsContact CH2-CG 3.4Å; W38-P96 HydrophobicContact CZ2-CG 4.15Å; W38-P96 HydrophobicContact CZ3-CB 3.7Å; W38-P96 HydrophobicContact CZ3-CG 3.42Å; W38-P96 VanDerWaalsContact CZ3-CG 3.42Å; P96-M99 PolarHBondContact O-N 2.81Å; P96-L100 WeakPolarHBondContact O-CB 3.46Å; P96-L100 WeakPolarHBondContact O-CG 3.42Å; P96-L100 PolarHBondContact O-N 3.18Å
97A41.6Very low42.4Very low48 Ų48101 Ų10140%0.39750%0.501SS..Hα-helixtrans-71.9-24.4173.400000115.5S95 L100 W142S95-A97 PolarHBondContact O-N 2.82Å; S95-A97 PolarHBondContact OG-N 3Å; A97-L100 CarbonylContact C-O 3.48Å; A97-W142 HydrophobicContact CB-CH2 3.55Å; A97-W142 HydrophobicContact CB-CZ3 4.23Å
98E47Very low42.7Very low109 Ų109104 Ų10451%0.50951%0.507SS..Hα-helixtrans-86.3-33.8168.5-88.1-175.190.700111.1R94 S95 L100R94-E98 HydrophobicContact CB-CB 3.73Å; R94-E98 HydrophobicContact CG-CB 4.15Å; R94-E98 IonicContact NE-OE1 3.83Å; S95-E98 PolarHBondContact N-OE2 3.18Å; S95-E98 CarbonylContact O-C 3.56Å; S95-E98 WeakPolarHBondContact O-CA 3.48Å; S95-E98 WeakPolarHBondContact O-CB 3.11Å; S95-E98 PolarHBondContact O-N 3.48Å; E98-L100 VanDerWaalsContact C-N 3.33Å
99M49.9Very low42.8Very low64 Ų6497.6 Ų97.632%0.31550%0.496SS..Hα-helixtrans-67.9-38.1-179.2-142.4170.148.500110.6M8 S95 P96M8-M99 HydrophobicContact CE-CB 3.77Å; M8-M99 HydrophobicContact CE-CE 3.1Å; M8-M99 HydrophobicContact CE-CG 3.26Å; M8-M99 HydrophobicContact CE-SD 3.53Å; M8-M99 VanDerWaalsContact CE-SD 3.53Å; M8-M99 HydrophobicContact SD-CE 4.3Å; S95-M99 PolarHBondContact O-N 3.45Å; P96-M99 PolarHBondContact O-N 2.81Å
100L54Low42.7Very low9 Ų994.9 Ų94.95%0.04750%0.497CS..SBendtrans-85.7102.7160.5-58.3168.4000106.9M8 L12 I36 P96 A97 E98 A102 W142 W144M8-L100 HydrophobicContact SD-CD2 3.77Å; M8-L100 HydrophobicContact SD-CG 4.41Å; L12-L100 HydrophobicContact CD2-CD2 4Å; I36-L100 HydrophobicContact CD1-CD1 3.61Å; P96-L100 WeakPolarHBondContact O-CB 3.46Å; P96-L100 WeakPolarHBondContact O-CG 3.42Å; P96-L100 PolarHBondContact O-N 3.18Å; A97-L100 CarbonylContact C-O 3.48Å; E98-L100 VanDerWaalsContact C-N 3.33Å; L100-A102 HydrophobicContact CB-CB 4.24Å; L100-A102 PolarHBondContact O-N 3.27Å; L100-W142 HydrophobicContact CB-CE3 4.44Å; L100-W142 HydrophobicContact CB-CZ3 4.43Å; L100-W142 HydrophobicContact CD1-CD2 4.33Å; L100-W142 HydrophobicContact CD1-CE3 4.47Å; L100-W144 HydrophobicContact CB-CZ3 4.49Å; L100-W144 HydrophobicContact CD2-CH2 3.3Å; L100-W144 HydrophobicContact CD2-CZ2 4.01Å; L100-W144 HydrophobicContact CD2-CZ3 3.93Å
101R52.5Low43.3Very low186 Ų18693.1 Ų93.170%0.70250%0.495SS*.  trans-68.346.4166.3-68.2-171.9-67.9-136.40.2111.6
102A50.4Low43.7Very low3 Ų394.4 Ų94.43%0.02551%0.512CS..EExtended strand (participates in β ladder)trans-106.8122.3177.600000105.7L100 W142 R143 W144L100-A102 HydrophobicContact CB-CB 4.24Å; L100-A102 PolarHBondContact O-N 3.27Å; A102-W142 HydrophobicContact CB-CB 4.19Å; A102-W142 HydrophobicContact CB-CD2 4.44Å; A102-W142 HydrophobicContact CB-CE3 3.58Å; A102-W142 HydrophobicContact CB-CZ3 4.38Å; A102-W142 VanDerWaalsContact O-CE3 3.29Å; A102-W142 WeakPolarHBondContact O-CZ3 3.46Å; A102-R143 VanDerWaalsContact CA-O 3.3Å; A102-R143 WeakPolarHBondContact CA-O 3.4Å; A102-R143 WeakPolarHBondContact CB-O 3.4Å; A102-W144 HydrophobicContact CB-CE3 4.35Å
103R50.1Low44Very low204 Ų20494 Ų9477%0.7753%0.526SS*.EExtended strand (participates in β ladder)trans-75.3131174.8-67.6-160.6-172.4-110.86.2107.9R105R103-R105 PolarHBondContact O-N 3.33Å
104P48.3Very low44.1Very low69 Ų6999.3 Ų99.345%0.44855%0.548SS..EExtended strand (participates in β ladder)trans-58.8124.7164.625.7-31.1000106.7G106P104-G106 PolarHBondContact O-N 2.73Å
105R43.9Very low44.3Very low116 Ų116101.1 Ų101.144%0.43857%0.566SS.*  trans-64.9114.4167.3-77.8-155.7-75.6-150.28105.7E31 R103 S107E31-R105 IonicContact OE1-NH1 3.98Å; R103-R105 PolarHBondContact O-N 3.33Å; R105-S107 PolarHBondContact O-N 3.43Å; R105-S107 VanDerWaalsContact O-N 3.15Å
106G45.3Very low44.9Very low72 Ų72103.6 Ų103.674%0.74258%0.58SS**  trans-53.1121.617500000108.4P104 H108P104-G106 PolarHBondContact O-N 2.73Å; G106-H108 VanDerWaalsContact C-N 3.27Å; G106-H108 PolarHBondContact O-N 2.88Å
107S42.1Very low44.4Very low111 Ų111107.2 Ų107.278%0.77661%0.606SS**  trans-66.990.8170.6-55.40000107.7R105 V109R105-S107 PolarHBondContact O-N 3.43Å; R105-S107 VanDerWaalsContact O-N 3.15Å; S107-V109 PolarHBondContact O-N 3.13Å
108H37.5Very low44.5Very low184 Ų184111.6 Ų111.685%0.85262%0.622SS**  trans-76.980.2161.9-142.9-80.4000106.5G106 G110G106-H108 VanDerWaalsContact C-N 3.27Å; G106-H108 PolarHBondContact O-N 2.88Å; H108-G110 PolarHBondContact O-N 3.02Å
109V39.4Very low44.3Very low122 Ų122114.3 Ų114.374%0.73964%0.637SS**  trans-81.4105.5158.9-176.80000104.3S107 I111S107-V109 PolarHBondContact O-N 3.13Å; V109-I111 PolarHBondContact O-N 3.04Å; V109-I111 VanDerWaalsContact O-N 3.09Å
110G33.6Very low43.8Very low50 Ų50118.3 Ų118.352%0.51566%0.66SS.*  trans-52.3117.5171.200000108.7H108 P112H108-G110 PolarHBondContact O-N 3.02Å; G110-P112 WeakPolarHBondContact O-CD 3.43Å
111I41.8Very low43Very low152 Ų152122.3 Ų122.378%0.77969%0.689SS**  trans-68.8114.3162-59176.1000104.7V109 A113V109-I111 PolarHBondContact O-N 3.04Å; V109-I111 VanDerWaalsContact O-N 3.09Å; I111-A113 PolarHBondContact O-N 3.16Å
112P40.6Very low42.4Very low112 Ų112117.9 Ų117.973%0.72769%0.692SS**  trans-67106.8162.727.7-29.4000106.7G110 L114G110-P112 WeakPolarHBondContact O-CD 3.43Å; P112-L114 PolarHBondContact O-N 2.98Å; P112-L114 VanDerWaalsContact O-N 3.13Å
113A44.7Very low42Very low91 Ų91122.4 Ų122.475%0.75273%0.729SS**  trans-64.8104.616500000108.1I111I111-A113 PolarHBondContact O-N 3.16Å
114L36Very low42Very low166 Ų166118.1 Ų118.187%0.86973%0.727SS**  trans-139.8100.6160.6-87.1169.4000109P112P112-L114 PolarHBondContact O-N 2.98Å; P112-L114 VanDerWaalsContact O-N 3.13Å
115I44.5Very low41.6Very low160 Ų160122.8 Ų122.882%0.82175%0.748SS**  trans-135.4151.9154.3-27.6175.4000103
116P53.5Low41.1Very low112 Ų112122.7 Ų122.773%0.72776%0.764SS**  cis-142.8-176.88.730.8-5.4000117
117S35.4Very low40.8Very low112 Ų112126.3 Ų126.378%0.78377%0.765SS**  trans106.4134.1169.5-53.40000111.6
118L43.7Very low40.5Very low140 Ų140129 Ų12973%0.73377%0.768SS**  cis-166.9133.332.1-164.762000107.1
119M43.7Very low40.8Very low166 Ų166125.4 Ų125.482%0.81876%0.759SS**  trans-7.3127.9148.946.9-174.882.700117.1
120D38.3Very low41Very low147 Ų147125.7 Ų125.779%0.78676%0.761SS**  165.6138.8108.4-163.1-116.4000113.5
121S37.6Very low41.2Very low94 Ų94127.1 Ų127.166%0.65777%0.768SS**  trans64.7116.4152.6-72.50000124.6
122A39.3Very low40.9Very low93 Ų93124 Ų12477%0.76977%0.765SS**  70.1108.112300000122.8
123A42.7Very low40.9Very low98 Ų98124.2 Ų124.281%0.8176%0.764SS**  trans73.8168.8138.100000119.1
124P49.4Very low40.6Very low113 Ų113128.7 Ų128.773%0.73477%0.77SS**  -122.7158.5-94.427.6-7.3000115.8
125L41.5Very low40.4Very low167 Ų167129.2 Ų129.287%0.87477%0.765SS**  trans60.769.1157.1-60.1174.5000118.2
126C32.1Very low40Very low115 Ų115127.8 Ų127.878%0.77776%0.755SS**  trans-71.2131.4157.2-89.30000112.1
127L40.4Very low39.4Very low147 Ų147125.1 Ų125.177%0.7774%0.743SS**  trans2113.8150.1-78.374.8000116T129L127-T129 PolarHBondContact O-N 2.91Å
128M36Very low40.1Very low168 Ų168123.1 Ų123.183%0.82873%0.726SS**  trans-74.974.8159.8-66.9-68.6152.200109.6T130M128-T130 PolarHBondContact O-N 2.67Å; M128-T130 VanDerWaalsContact O-N 3.1Å
129T43.1Very low40.6Very low108 Ų108119 Ų11966%0.66371%0.708SS**  trans-75.481.7158-55.20000107.5L127 A131L127-T129 PolarHBondContact O-N 2.91Å; T129-A131 HydrophobicContact CG2-CB 4.3Å; T129-A131 PolarHBondContact O-N 2.79Å; T129-A131 VanDerWaalsContact O-N 3.12Å
130T44.2Very low41.7Very low129 Ų129116.7 Ų116.779%0.79169%0.69SS**  trans-85.373166.315.40000108.4M128 A132M128-T130 PolarHBondContact O-N 2.67Å; M128-T130 VanDerWaalsContact O-N 3.1Å; T130-A132 PolarHBondContact O-N 3.4Å
131A37.3Very low43.1Very low80 Ų80112 Ų11266%0.66167%0.667SS**  trans-63.6117.7166.200000108.7T129T129-A131 HydrophobicContact CG2-CB 4.3Å; T129-A131 PolarHBondContact O-N 2.79Å; T129-A131 VanDerWaalsContact O-N 3.12Å
132A34.4Very low44.6Very low86 Ų86108.1 Ų108.171%0.71164%0.638SS**  trans18.9120.4141.300000116.5T130T130-A132 PolarHBondContact O-N 3.4Å
133T41.8Very low46.3Very low116 Ų116108.7 Ų108.771%0.71262%0.62SS**  157.273.7107.3-630000107.5F135T133-F135 HydrophobicContact CG2-CB 3.84Å; T133-F135 PolarHBondContact O-N 3.03Å
134Q38.8Very low47.4Very low186 Ų186104.4 Ų104.487%0.86958%0.583SS**  trans-77.655.5165.8-157.3166.826.300109.5Q136Q134-Q136 VanDerWaalsContact C-N 3.28Å; Q134-Q136 PolarHBondContact O-N 3.11Å
135F30.2Very low47.8Very low176 Ų176102.3 Ų102.377%0.77257%0.571SS**  trans-93.365.7168.4-111.4-94000108.9T133 A137T133-F135 HydrophobicContact CG2-CB 3.84Å; T133-F135 PolarHBondContact O-N 3.03Å; F135-A137 HydrophobicContact CD1-CB 4.07Å; F135-A137 PolarHBondContact O-N 2.94Å
136Q36.8Very low48.4Very low130 Ų130102.8 Ų102.861%0.60756%0.561SS**  trans-75.958.9158.4-73.4-177.5-17.700109.3Q134 T138Q134-Q136 VanDerWaalsContact C-N 3.28Å; Q134-Q136 PolarHBondContact O-N 3.11Å; Q136-T138 PolarHBondContact O-N 3.32Å
137A40.5Very low49.3Very low57 Ų57106.3 Ų106.347%0.47158%0.583SS.*  trans-81.697.1151.600000104.5F135 C139F135-A137 HydrophobicContact CD1-CB 4.07Å; F135-A137 PolarHBondContact O-N 2.94Å; A137-C139 PolarHBondContact O-N 2.94Å
138T50.6Low49.7Very low70 Ų70104.3 Ų104.343%0.42957%0.573SS.*  trans-6975.5174.747.40000108.7W38 Q136 R140W38-T138 PolarHBondContact O-OG1 2.94Å; Q136-T138 PolarHBondContact O-N 3.32Å; T138-R140 VanDerWaalsContact C-N 3.28Å; T138-R140 PolarHBondContact O-N 3.24Å
139C53.6Low50.4Low54 Ų54100.9 Ų100.937%0.36556%0.56SS.*EExtended strand (participates in β ladder)trans-66.191171.2-71.90000108Q35 A137 T141Q35-C139 HydrophobicContact CG-CB 3.81Å; Q35-C139 VanDerWaalsContact NE2-CB 3.29Å; A137-C139 PolarHBondContact O-N 2.94Å; C139-T141 PolarHBondContact O-N 3.4Å
140R66.4Low50.8Low116 Ų116100.5 Ų100.544%0.43855%0.554SS.*EExtended strand (participates in β ladder)trans-74.9124.9175-69.6-174.8-177.4-118.73.6107.9I36 T138 W142I36-R140 PolarHBondContact N-O 3.19Å; T138-R140 VanDerWaalsContact C-N 3.28Å; T138-R140 PolarHBondContact O-N 3.24Å; R140-W142 HydrophobicContact CB-CZ2 4.49Å; R140-W142 PolarHBondContact O-NE1 3.23Å
141T69.3Low51.2Low48 Ų4898.8 Ų98.829%0.29454%0.54SS..EExtended strand (participates in β ladder)trans-83.3129.6171.4570000108.6I27 C139I27-T141 HydrophobicContact CD1-CG2 3.45Å; I27-T141 VanDerWaalsContact CD1-CG2 3.45Å; C139-T141 PolarHBondContact O-N 3.4Å
142W68.6Low52.1Low14 Ų14100 Ų1005%0.05353%0.533CS..EExtended strand (participates in β ladder)trans-114.5137.4-179.1-64.589.6000108.5I33 F34 A97 L100 A102 R140I33-W142 VanDerWaalsContact CA-O 3.29Å; I33-W142 WeakPolarHBondContact CA-O 3.34Å; F34-W142 HydrophobicContact CD1-CB 4.48Å; F34-W142 HydrophobicContact CD2-CB 4.18Å; F34-W142 HydrophobicContact CE1-CB 3.91Å; F34-W142 HydrophobicContact CE2-CB 3.59Å; F34-W142 HydrophobicContact CE2-CG 4.1Å; F34-W142 HydrophobicContact CZ-CB 3.46Å; F34-W142 VanDerWaalsContact CZ-CB 3.46Å; F34-W142 HydrophobicContact CZ-CG 4.28Å; F34-W142 PolarHBondContact N-O 3.38Å; F34-W142 PolarHBondContact O-N 2.7Å; A97-W142 HydrophobicContact CB-CH2 3.55Å; A97-W142 HydrophobicContact CB-CZ3 4.23Å; L100-W142 HydrophobicContact CB-CE3 4.44Å; L100-W142 HydrophobicContact CB-CZ3 4.43Å; L100-W142 HydrophobicContact CD1-CD2 4.33Å; L100-W142 HydrophobicContact CD1-CE3 4.47Å; A102-W142 HydrophobicContact CB-CB 4.19Å; A102-W142 HydrophobicContact CB-CD2 4.44Å; A102-W142 HydrophobicContact CB-CE3 3.58Å; A102-W142 HydrophobicContact CB-CZ3 4.38Å; A102-W142 VanDerWaalsContact O-CE3 3.29Å; A102-W142 WeakPolarHBondContact O-CZ3 3.46Å; R140-W142 HydrophobicContact CB-CZ2 4.49Å; R140-W142 PolarHBondContact O-NE1 3.23Å
143R74.1Confident53.3Low104 Ų104100.9 Ų100.939%0.39252%0.521SS..EExtended strand (participates in β ladder)trans-117.3124.3172-174.7-178.5-175.1-148.77.8108.5I33 A102 S145I33-R143 HydrophobicContact CG1-CB 4.18Å; I33-R143 HydrophobicContact CG1-CG 3.98Å; A102-R143 VanDerWaalsContact CA-O 3.3Å; A102-R143 WeakPolarHBondContact CA-O 3.4Å; A102-R143 WeakPolarHBondContact CB-O 3.4Å; R143-S145 PolarHBondContact O-N 3.12Å
144W66.8Low54.1Low8 Ų899.9 Ų99.93%0.0351%0.507CS..EExtended strand (participates in β ladder)trans-65.8126.3168.4-68.8120.3000109.4R9 L12 M32 F34 L100 A102 R146R9-W144 HydrophobicContact CB-CH2 4.01Å; R9-W144 HydrophobicContact CB-CZ2 4.27Å; R9-W144 HydrophobicContact CB-CZ3 4.41Å; R9-W144 HydrophobicContact CG-CE3 4.44Å; R9-W144 HydrophobicContact CG-CH2 3.65Å; R9-W144 HydrophobicContact CG-CZ2 4.39Å; R9-W144 HydrophobicContact CG-CZ3 3.7Å; R9-W144 VanDerWaalsContact NE-CE3 3.33Å; L12-W144 HydrophobicContact CB-CZ2 4.38Å; L12-W144 HydrophobicContact CD2-CH2 4.33Å; L12-W144 HydrophobicContact CD2-CZ2 3.62Å; M32-W144 HydrophobicContact CB-CB 3.95Å; M32-W144 HydrophobicContact CB-CG 4.46Å; M32-W144 PolarHBondContact O-N 2.9Å; F34-W144 AromaticContact CD1-CD1 3.84Å; F34-W144 AromaticContact CD1-NE1 3.66Å; F34-W144 AromaticContact CE1-CD1 3.35Å; F34-W144 AromaticContact CE1-CD2 3.86Å; F34-W144 HydrophobicContact CE1-CD2 3.86Å; F34-W144 AromaticContact CE1-CE2 3.43Å; F34-W144 VanDerWaalsContact CE1-CE2 3.43Å; F34-W144 AromaticContact CE1-CG 3.84Å; F34-W144 HydrophobicContact CE1-CG 3.84Å; F34-W144 HydrophobicContact CE1-CZ2 4.12Å; F34-W144 AromaticContact CE1-NE1 3.06Å; F34-W144 HydrophobicContact CZ-CD2 4.26Å; F34-W144 AromaticContact CZ-CE2 3.69Å; F34-W144 AromaticContact CZ-CZ2 3.91Å; F34-W144 HydrophobicContact CZ-CZ2 3.91Å; F34-W144 AromaticContact CZ-NE1 3.75Å; L100-W144 HydrophobicContact CB-CZ3 4.49Å; L100-W144 HydrophobicContact CD2-CH2 3.3Å; L100-W144 HydrophobicContact CD2-CZ2 4.01Å; L100-W144 HydrophobicContact CD2-CZ3 3.93Å; A102-W144 HydrophobicContact CB-CE3 4.35Å; W144-R146 PolarHBondContact O-N 2.91Å; W144-R146 VanDerWaalsContact O-N 3.16Å
145S56.5Low55.3Low69 Ų6993.2 Ų93.248%0.48348%0.479SS..PPolyproline II helixtrans-62.5118161.6-65.60000107.4R9 R143R9-S145 PolarHBondContact NH2-O 3.1Å; R143-S145 PolarHBondContact O-N 3.12Å
146R54.5Low57.4Low177 Ų17786.3 Ų86.367%0.66846%0.455SS*.PPolyproline II helixtrans-51.6141.1171.6-75.5-173.7172.5-170.7-1.1108.5E30 W144E30-R146 PolarHBondContact O-NH2 3.46Å; W144-R146 PolarHBondContact O-N 2.91Å; W144-R146 VanDerWaalsContact O-N 3.16Å
147P50.9Low59.2Low189 Ų18982.4 Ų82.4100%1.22744%0.441SS*.  trans-59.50-177.426.6-34.2000112.4

Retrieved 147 of 147 residues in 27.3 ms (Link to these results)

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