A0A061DEB5_HUMAN Loading...

MHC class I antigen

AlphaFold DB , UniProt , Accession A0A061DEB5, Species HUMAN (Homo sapiens, Human), Gene HLA-A, Length 363 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
1V43.4Very low49.6Very low201 Ų201126 Ų126100%1.21868%0.677SS**  096.60-178.50000107.3
2M41.5Very low49Very low186 Ų186123.8 Ų123.892%0.91666%0.664SS**PPolyproline II helixtrans-80.2117176.1-82.2176.2-7100107.7
3A42.3Very low48.8Very low73 Ų73116.8 Ų116.860%0.60364%0.639SS**PPolyproline II helixtrans-59.6134.4161.900000107.9R5A3-R5 PolarHBondContact O-N 2.96Å
4P62.5Low48.6Very low75 Ų75112.4 Ų112.449%0.48763%0.626SS.*PPolyproline II helixtrans-68.1127.8-176.325.4-26.5000108.2T6 L7 L8P4-T6 PolarHBondContact O-N 3.28Å; P4-L7 HydrophobicContact CG-CB 4.06Å; P4-L7 WeakPolarHBondContact O-CB 3.44Å; P4-L7 PolarHBondContact O-N 3.46Å; P4-L8 PolarHBondContact O-N 2.86Å
5R51.9Low48.1Very low218 Ų218111.5 Ų111.582%0.82362%0.618SS**Hα-helixtrans-48.4-28.9-178.2-87.7175.2160.3153.4-6.4113.5A3 L8 L9A3-R5 PolarHBondContact O-N 2.96Å; R5-L8 PolarHBondContact O-N 3.38Å; R5-L9 VanDerWaalsContact O-CG 3.27Å; R5-L9 WeakPolarHBondContact O-CG 3.43Å; R5-L9 PolarHBondContact O-N 3.45Å
6T54.4Low47.6Very low94 Ų94107.8 Ų107.858%0.57761%0.607SS**Hα-helixtrans-65.2-40.6174.637.10000113.4P4 L8 L9 L10P4-T6 PolarHBondContact O-N 3.28Å; T6-L8 VanDerWaalsContact C-N 3.33Å; T6-L9 PolarHBondContact O-N 2.9Å; T6-L10 WeakPolarHBondContact O-CB 3.27Å; T6-L10 WeakPolarHBondContact O-CG 3.28Å; T6-L10 PolarHBondContact O-N 2.84Å
7L48.5Very low47.3Very low98 Ų98106.4 Ų106.451%0.51360%0.597SS.*Hα-helixtrans-67.3-37.4176.5-156.986.7000111P4 L11P4-L7 HydrophobicContact CG-CB 4.06Å; P4-L7 WeakPolarHBondContact O-CB 3.44Å; P4-L7 PolarHBondContact O-N 3.46Å; L7-L11 HydrophobicContact CD2-CD1 4.34Å; L7-L11 HydrophobicContact CG-CD1 4.27Å; L7-L11 VanDerWaalsContact O-CB 3.28Å; L7-L11 WeakPolarHBondContact O-CB 3.26Å; L7-L11 WeakPolarHBondContact O-CD1 3.28Å; L7-L11 VanDerWaalsContact O-CG 3.26Å; L7-L11 WeakPolarHBondContact O-CG 3.33Å; L7-L11 PolarHBondContact O-N 3.01Å
8L47.9Very low46.9Very low104 Ų104105.3 Ų105.355%0.54559%0.594SS.*Hα-helixtrans-67.7-39.4176.5-16176.1000111.7P4 R5 T6 L12P4-L8 PolarHBondContact O-N 2.86Å; R5-L8 PolarHBondContact O-N 3.38Å; T6-L8 VanDerWaalsContact C-N 3.33Å; L8-L12 HydrophobicContact CG-CD1 4.27Å; L8-L12 WeakPolarHBondContact O-CB 3.24Å; L8-L12 WeakPolarHBondContact O-CD1 3.32Å; L8-L12 VanDerWaalsContact O-CG 3.23Å; L8-L12 WeakPolarHBondContact O-CG 3.37Å; L8-L12 PolarHBondContact O-N 3.41Å
9L57.7Low46.5Very low117 Ų117108.4 Ų108.461%0.61360%0.603SS**Hα-helixtrans-69.3-39.3175.5-72.9166.6000112.4R5 T6 L12 G13R5-L9 VanDerWaalsContact O-CG 3.27Å; R5-L9 WeakPolarHBondContact O-CG 3.43Å; R5-L9 PolarHBondContact O-N 3.45Å; T6-L9 PolarHBondContact O-N 2.9Å; L9-L12 PolarHBondContact O-N 2.89Å; L9-G13 PolarHBondContact O-N 2.85Å
10L51.3Low46.4Very low126 Ų126107.7 Ų107.766%0.6660%0.601SS**Hα-helixtrans-66.5-40.3173.7-75167.5000111.8T6 G13 A14T6-L10 WeakPolarHBondContact O-CB 3.27Å; T6-L10 WeakPolarHBondContact O-CG 3.28Å; T6-L10 PolarHBondContact O-N 2.84Å; L10-G13 PolarHBondContact O-N 2.92Å; L10-A14 VanDerWaalsContact O-CB 3.29Å; L10-A14 WeakPolarHBondContact O-CB 3.39Å; L10-A14 PolarHBondContact O-N 3.42Å
11L44Very low46.5Very low94 Ų94104.8 Ų104.849%0.49258%0.581SS.*Hα-helixtrans-65.7-40173.9-79.6161.6000111.8L7 L15L7-L11 HydrophobicContact CD2-CD1 4.34Å; L7-L11 HydrophobicContact CG-CD1 4.27Å; L7-L11 VanDerWaalsContact O-CB 3.28Å; L7-L11 WeakPolarHBondContact O-CB 3.26Å; L7-L11 WeakPolarHBondContact O-CD1 3.28Å; L7-L11 VanDerWaalsContact O-CG 3.26Å; L7-L11 WeakPolarHBondContact O-CG 3.33Å; L7-L11 PolarHBondContact O-N 3.01Å; L11-L15 VanDerWaalsContact O-CB 3.24Å; L11-L15 WeakPolarHBondContact O-CB 3.23Å; L11-L15 WeakPolarHBondContact O-CD1 3.34Å; L11-L15 VanDerWaalsContact O-CG 3.28Å; L11-L15 WeakPolarHBondContact O-CG 3.4Å; L11-L15 PolarHBondContact O-N 2.85Å
12L42.9Very low47.1Very low99 Ų9998.2 Ų98.252%0.51855%0.548SS..Hα-helixtrans-67.7-38.7174.9-77.7162.2000112L8 L9 A16L8-L12 HydrophobicContact CG-CD1 4.27Å; L8-L12 WeakPolarHBondContact O-CB 3.24Å; L8-L12 WeakPolarHBondContact O-CD1 3.32Å; L8-L12 VanDerWaalsContact O-CG 3.23Å; L8-L12 WeakPolarHBondContact O-CG 3.37Å; L8-L12 PolarHBondContact O-N 3.41Å; L9-L12 PolarHBondContact O-N 2.89Å; L12-A16 VanDerWaalsContact O-CB 3.26Å; L12-A16 WeakPolarHBondContact O-CB 3.26Å; L12-A16 PolarHBondContact O-N 3.4Å
13G46.1Very low48.8Very low33 Ų3390.3 Ų90.334%0.3452%0.515SS..Hα-helixtrans-64.4-46.4173.100000112.1L9 L10 A16 L17L9-G13 PolarHBondContact O-N 2.85Å; L10-G13 PolarHBondContact O-N 2.92Å; G13-A16 PolarHBondContact O-N 2.89Å; G13-L17 WeakPolarHBondContact O-CB 3.29Å; G13-L17 VanDerWaalsContact O-CD1 3.31Å; G13-L17 WeakPolarHBondContact O-CD1 3.48Å; G13-L17 PolarHBondContact O-N 3.02Å
14A46.5Very low51.1Low55 Ų5588.9 Ų88.946%0.45550%0.5SS..Hα-helixtrans-63.6-41175.300000112.1L10 L17 T18L10-A14 VanDerWaalsContact O-CB 3.29Å; L10-A14 WeakPolarHBondContact O-CB 3.39Å; L10-A14 PolarHBondContact O-N 3.42Å; A14-L17 PolarHBondContact O-N 2.88Å; A14-T18 VanDerWaalsContact O-CG2 3.3Å; A14-T18 WeakPolarHBondContact O-CG2 3.31Å; A14-T18 PolarHBondContact O-N 2.97Å; A14-T18 PolarHBondContact O-OG1 3.32Å
15L40.5Very low52.7Low99 Ų9986.7 Ų86.752%0.51848%0.483SS..Hα-helixtrans-66.1-42.9176.2-81.5160.8000112.1L11 T18 Q19L11-L15 VanDerWaalsContact O-CB 3.24Å; L11-L15 WeakPolarHBondContact O-CB 3.23Å; L11-L15 WeakPolarHBondContact O-CD1 3.34Å; L11-L15 VanDerWaalsContact O-CG 3.28Å; L11-L15 WeakPolarHBondContact O-CG 3.4Å; L11-L15 PolarHBondContact O-N 2.85Å; L15-T18 WeakPolarHBondContact CA-OG1 3.36Å; L15-T18 PolarHBondContact O-N 2.61Å; L15-T18 PolarHBondContact O-OG1 2.78Å; L15-Q19 WeakPolarHBondContact O-CB 3.49Å; L15-Q19 PolarHBondContact O-N 3.28Å
16A40.9Very low54.8Low52 Ų5276.6 Ų76.643%0.4345%0.446SS..Hα-helixtrans-63-41.1175.800000111.8L12 G13 Q19 T20L12-A16 VanDerWaalsContact O-CB 3.26Å; L12-A16 WeakPolarHBondContact O-CB 3.26Å; L12-A16 PolarHBondContact O-N 3.4Å; G13-A16 PolarHBondContact O-N 2.89Å; A16-Q19 PolarHBondContact O-N 2.94Å; A16-T20 WeakPolarHBondContact O-CG2 3.48Å; A16-T20 PolarHBondContact O-N 3.44Å; A16-T20 PolarHBondContact O-OG1 2.87Å
17L41.3Very low56.9Low84 Ų8472.1 Ų72.144%0.4442%0.418SS..Hα-helixtrans-68.4-38.2173.9-91.6123.5000112.8G13 A14 Q19 T20G13-L17 WeakPolarHBondContact O-CB 3.29Å; G13-L17 VanDerWaalsContact O-CD1 3.31Å; G13-L17 WeakPolarHBondContact O-CD1 3.48Å; G13-L17 PolarHBondContact O-N 3.02Å; A14-L17 PolarHBondContact O-N 2.88Å; L17-Q19 VanDerWaalsContact C-N 3.32Å; L17-Q19 PolarHBondContact O-N 2.86Å; L17-T20 WeakPolarHBondContact CA-OG1 3.23Å; L17-T20 PolarHBondContact O-N 2.96Å; L17-T20 PolarHBondContact O-OG1 3.39Å
18T41Very low59.3Low88 Ų8870.6 Ų70.654%0.5441%0.406SS..Hα-helixtrans-68.3-31174.955.20000112.9A14 L15A14-T18 VanDerWaalsContact O-CG2 3.3Å; A14-T18 WeakPolarHBondContact O-CG2 3.31Å; A14-T18 PolarHBondContact O-N 2.97Å; A14-T18 PolarHBondContact O-OG1 3.32Å; L15-T18 WeakPolarHBondContact CA-OG1 3.36Å; L15-T18 PolarHBondContact O-N 2.61Å; L15-T18 PolarHBondContact O-OG1 2.78Å
19Q38Very low61.7Low164 Ų16466.2 Ų66.277%0.76638%0.382SS*.Hα-helixtrans-74.4-25.2175.3-94.5-178.1-15.500113.5L15 A16 L17L15-Q19 WeakPolarHBondContact O-CB 3.49Å; L15-Q19 PolarHBondContact O-N 3.28Å; A16-Q19 PolarHBondContact O-N 2.94Å; L17-Q19 VanDerWaalsContact C-N 3.32Å; L17-Q19 PolarHBondContact O-N 2.86Å
20T44.7Very low63.7Low93 Ų9364.5 Ų64.557%0.57137%0.37SS*.Hα-helixtrans-81.7-14.7179.250.10000113.8A16 L17A16-T20 WeakPolarHBondContact O-CG2 3.48Å; A16-T20 PolarHBondContact O-N 3.44Å; A16-T20 PolarHBondContact O-OG1 2.87Å; L17-T20 WeakPolarHBondContact CA-OG1 3.23Å; L17-T20 PolarHBondContact O-N 2.96Å; L17-T20 PolarHBondContact O-OG1 3.39Å
21W49.1Very low66Low47 Ų4758.7 Ų58.718%0.17834%0.34CS..Hα-helixtrans-96.7-30.8-173.8-73.747.4000113.5G23 E234 E286W21-G23 PolarHBondContact O-N 3.28Å; W21-E234 HydrophobicContact CD2-CG 4.45Å; W21-E234 HydrophobicContact CE3-CG 4.29Å; W21-E234 HydrophobicContact CH2-CB 4.32Å; W21-E234 HydrophobicContact CH2-CG 3.53Å; W21-E234 HydrophobicContact CZ2-CG 3.66Å; W21-E234 HydrophobicContact CZ3-CB 4.22Å; W21-E234 HydrophobicContact CZ3-CG 3.85Å; W21-E234 WeakPolarHBondContact CZ3-O 3.34Å; W21-E286 HydrophobicContact CE3-CB 4.24Å; W21-E286 VanDerWaalsContact O-CD 3.26Å
22A56.6Low68.6Low63 Ų6356.3 Ų56.352%0.52133%0.329SS..SBendtrans-80.2107.2-174.500000112.6
23G76.3Confident71.2Confident21 Ų2151.7 Ų51.722%0.21631%0.305CS..SBendtrans84.414.1157.100000117.8W21 H25 S127W21-G23 PolarHBondContact O-N 3.28Å; G23-H25 PolarHBondContact O-CD2 2.8Å; G23-S127 WeakPolarHBondContact O-CA 3.34Å; G23-S127 WeakPolarHBondContact O-CB 3.4Å; G23-S127 PolarHBondContact O-N 2.84Å
24S91.1Very high73.7Confident43 Ų4352.5 Ų52.530%0.30130%0.304SS..  trans-83145.416671.30000110.7H124 V125S24-H124 PolarHBondContact OG-CE1 3.04Å; S24-V125 WeakPolarHBondContact CA-O 3.34Å
25H95.4Very high76.2Confident28 Ų2850.7 Ų50.713%0.1329%0.288CS..EExtended strand (participates in β ladder)trans-132.5158-178.5-66.2-76.9000111.6G23 D51 H124 V125 L190 L194G23-H25 PolarHBondContact O-CD2 2.8Å; H25-D51 WeakPolarHBondContact CA-OD1 3.37Å; H25-D51 IonicContact CE1-OD2 3.66Å; H25-D51 IonicContact CG-OD2 2.67Å; H25-D51 IonicContact ND1-OD2 3.23Å; H25-D51 PolarHBondContact ND1-OD2 2.98Å; H25-H124 CarbonylContact O-C 3.53Å; H25-H124 WeakPolarHBondContact O-CA 3.33Å; H25-H124 PolarHBondContact O-ND1 2.91Å; H25-H124 VanDerWaalsContact O-ND1 3.09Å; H25-V125 HydrophobicContact CB-CG2 3.99Å; H25-V125 PolarHBondContact N-O 2.84Å; H25-V125 PolarHBondContact O-N 2.81Å; H25-L190 HydrophobicContact CB-CD1 4.45Å; H25-L194 HydrophobicContact CB-CD1 3.64Å; H25-L194 HydrophobicContact CB-CD2 3.98Å; H25-L194 HydrophobicContact CB-CG 4.39Å; H25-L194 WeakPolarHBondContact ND1-CD2 3.39Å
26S97.4Very high78.8Confident6 Ų649.4 Ų49.44%0.04228%0.276CS..EExtended strand (participates in β ladder)trans-140.2145.3-178.354.10000111.9R28 V50 D51 C123S26-R28 PolarHBondContact OG-NH1 3.04Å; S26-V50 CarbonylContact O-C 3.55Å; S26-V50 VanDerWaalsContact O-CA 3.31Å; S26-V50 WeakPolarHBondContact O-CA 3.03Å; S26-D51 PolarHBondContact N-OD1 3.16Å; S26-D51 PolarHBondContact O-N 3Å; S26-D51 PolarHBondContact OG-OD1 3.17Å; S26-C123 WeakPolarHBondContact CA-O 3.22Å
27M98.5Very high81.3Confident0 Ų049.5 Ų49.50%027%0.272CS..EExtended strand (participates in β ladder)trans-116.8126.1166.1-173.7168.961.300108.3Y29 Y49 V50 F55 G122 C123 C186 W189 L190 Y193M27-Y29 HydrophobicContact CE-CE2 4.08Å; M27-Y29 HydrophobicContact CG-CE2 4.02Å; M27-Y29 HydrophobicContact SD-CE2 3.93Å; M27-Y49 CarbonylContact C-O 3.6Å; M27-Y49 WeakPolarHBondContact CA-O 3.24Å; M27-V50 HydrophobicContact CG-CG2 4.41Å; M27-F55 HydrophobicContact CG-CE1 4.37Å; M27-F55 HydrophobicContact CG-CZ 4.47Å; M27-F55 HydrophobicContact SD-CZ 4.16Å; M27-G122 CarbonylContact O-C 3.57Å; M27-G122 WeakPolarHBondContact O-CA 3.41Å; M27-C123 PolarHBondContact N-O 2.98Å; M27-C123 PolarHBondContact O-N 2.73Å; M27-C186 HydrophobicContact CE-CB 4.18Å; M27-C186 VanDerWaalsContact CE-O 3.25Å; M27-C186 WeakPolarHBondContact CE-O 3.49Å; M27-C186 WeakPolarHBondContact CE-SG 3.47Å; M27-W189 HydrophobicContact CE-CB 4.05Å; M27-W189 HydrophobicContact SD-CB 4.5Å; M27-L190 HydrophobicContact CB-CB 4.13Å; M27-L190 HydrophobicContact CB-CD1 4.03Å; M27-L190 HydrophobicContact CB-CD2 4.19Å; M27-L190 HydrophobicContact CB-CG 4.33Å; M27-L190 HydrophobicContact CE-CB 4.48Å; M27-Y193 HydrophobicContact SD-CD2 3.71Å; M27-Y193 HydrophobicContact SD-CE2 3.53Å; M27-Y193 VanDerWaalsContact SD-CE2 3.53Å
28R98.5Very high83.7Confident66 Ų6649.8 Ų49.825%0.24930%0.295CS..EExtended strand (participates in β ladder)trans-131.3134.9179.3-62-171-17582.94.7111S26 F30 G48 Y49S26-R28 PolarHBondContact OG-NH1 3.04Å; R28-F30 HydrophobicContact CB-CD2 4.45Å; R28-F30 HydrophobicContact CB-CE2 3.65Å; R28-F30 HydrophobicContact CB-CZ 3.98Å; R28-G48 CarbonylContact O-C 3.55Å; R28-G48 WeakPolarHBondContact O-CA 3.4Å; R28-Y49 PolarHBondContact N-O 3.21Å; R28-Y49 PolarHBondContact O-N 2.88Å
29Y98.6Very high86.2Confident12 Ų1255.7 Ų55.75%0.04731%0.308CS..EExtended strand (participates in β ladder)trans-111.1137.6168.6-69.2-87.7000109.3M27 V47 F55 V56 M120 Y121M27-Y29 HydrophobicContact CE-CE2 4.08Å; M27-Y29 HydrophobicContact CG-CE2 4.02Å; M27-Y29 HydrophobicContact SD-CE2 3.93Å; Y29-V47 CarbonylContact C-O 3.58Å; Y29-V47 WeakPolarHBondContact CA-O 3.25Å; Y29-F55 AromaticContact CE1-CZ 3.96Å; Y29-F55 HydrophobicContact CE1-CZ 3.96Å; Y29-F55 AromaticContact CZ-CZ 3.72Å; Y29-F55 WeakPolarHBondContact OH-CZ 3.35Å; Y29-V56 HydrophobicContact CE1-CG2 3.92Å; Y29-M120 WeakPolarHBondContact O-CA 3.42Å; Y29-Y121 VanDerWaalsContact CB-CE1 3.4Å; Y29-Y121 VanDerWaalsContact CB-CZ 3.5Å; Y29-Y121 AromaticContact CD2-CE2 3.87Å; Y29-Y121 HydrophobicContact CD2-CE2 3.87Å; Y29-Y121 AromaticContact CD2-CZ 3.9Å; Y29-Y121 HydrophobicContact CG-CE1 4.24Å; Y29-Y121 HydrophobicContact CG-CE2 4.26Å; Y29-Y121 AromaticContact CG-CZ 3.82Å; Y29-Y121 PolarHBondContact N-O 2.93Å; Y29-Y121 PolarHBondContact O-N 2.82Å
30F98.8Very high88.8Confident81 Ų8150.7 Ų50.736%0.35530%0.3SS..EExtended strand (participates in β ladder)trans-122130.6175.3-56.5-96.2000108.4R28 A46 V47 Y49 M119 M120R28-F30 HydrophobicContact CB-CD2 4.45Å; R28-F30 HydrophobicContact CB-CE2 3.65Å; R28-F30 HydrophobicContact CB-CZ 3.98Å; F30-A46 CarbonylContact O-C 3.59Å; F30-A46 VanDerWaalsContact O-CA 3.31Å; F30-A46 WeakPolarHBondContact O-CA 3.33Å; F30-V47 HydrophobicContact CB-CG2 3.85Å; F30-V47 HydrophobicContact CD2-CG2 4.26Å; F30-V47 HydrophobicContact CG-CG2 4.5Å; F30-V47 PolarHBondContact N-O 3.48Å; F30-V47 PolarHBondContact O-N 2.86Å; F30-Y49 HydrophobicContact CD2-CD2 4.26Å; F30-Y49 HydrophobicContact CE2-CD2 4.28Å; F30-M119 CarbonylContact C-O 3.54Å; F30-M119 WeakPolarHBondContact CA-O 3.41Å; F30-M120 HydrophobicContact CD1-CB 3.9Å; F30-M120 HydrophobicContact CD1-CG 3.66Å; F30-M120 HydrophobicContact CE1-CB 4.04Å; F30-M120 HydrophobicContact CE1-CG 3.36Å; F30-M120 HydrophobicContact CG-CG 4.49Å; F30-M120 HydrophobicContact CZ-CG 3.98Å
31T98.8Very high91.2Very high5 Ų550.6 Ų50.63%0.03129%0.293CS..EExtended strand (participates in β ladder)trans-122.5143.6171.472.50000110.2F44 I45 A46 Q118 M119T31-F44 HydrophobicContact CG2-CE2 4.49Å; T31-F44 HydrophobicContact CG2-CZ 3.77Å; T31-I45 CarbonylContact C-O 3.56Å; T31-I45 VanDerWaalsContact CA-O 3.25Å; T31-I45 WeakPolarHBondContact CA-O 3.06Å; T31-A46 HydrophobicContact CG2-CB 3.76Å; T31-Q118 WeakPolarHBondContact O-CA 3.42Å; T31-M119 HydrophobicContact CG2-CE 3.73Å; T31-M119 PolarHBondContact N-O 3.04Å; T31-M119 PolarHBondContact O-N 3.28Å; T31-M119 WeakPolarHBondContact OG1-CB 3.34Å; T31-M119 WeakPolarHBondContact OG1-CE 3.5Å
32T98.8Very high93.5Very high44 Ų4449.6 Ų49.627%0.2729%0.293SS..EExtended strand (participates in β ladder)trans-134.9124.3178.1-55.70000108.8V34 F44 I45 T116 I117 Q118T32-V34 HydrophobicContact CG2-CG2 3.98Å; T32-F44 WeakPolarHBondContact O-CA 3.43Å; T32-I45 PolarHBondContact N-O 2.86Å; T32-I45 PolarHBondContact O-N 2.93Å; T32-T116 HydrophobicContact CG2-CG2 3.93Å; T32-I117 WeakPolarHBondContact CA-O 3.31Å; T32-Q118 HydrophobicContact CG2-CG 4Å
33S98.7Very high95.5Very high2 Ų250.9 Ų50.91%0.01428%0.284CS..EExtended strand (participates in β ladder)trans-120.4116.7179.9-69.20000109.8R43 F44 D96 T116 I117S33-R43 CarbonylContact C-O 3.57Å; S33-R43 WeakPolarHBondContact CA-O 3.35Å; S33-F44 WeakPolarHBondContact OG-CD2 3.32Å; S33-D96 WeakPolarHBondContact CB-OD2 3.4Å; S33-D96 WeakPolarHBondContact OG-CB 3.47Å; S33-D96 PolarHBondContact OG-OD2 3.28Å; S33-T116 CarbonylContact O-C 3.52Å; S33-T116 VanDerWaalsContact O-CA 3.3Å; S33-T116 WeakPolarHBondContact O-CA 3.43Å; S33-I117 PolarHBondContact N-O 3.4Å; S33-I117 PolarHBondContact O-N 3.26Å
34V98.6Very high96.5Very high50 Ų5050 Ų5030%0.30327%0.274SS..EExtended strand (participates in β ladder)trans-116.3114.7-176.4-173.40000109.6T32 P42 R43 H115 T116T32-V34 HydrophobicContact CG2-CG2 3.98Å; V34-P42 CarbonylContact O-C 3.49Å; V34-P42 WeakPolarHBondContact O-CA 3.48Å; V34-P42 WeakPolarHBondContact O-CB 3.4Å; V34-R43 PolarHBondContact N-O 3.37Å; V34-R43 PolarHBondContact O-N 2.97Å; V34-H115 WeakPolarHBondContact CA-O 3.33Å; V34-T116 HydrophobicContact CG2-CG2 4.12Å
35S97.9Very high96.9Very high17 Ų1750.1 Ų50.112%0.11927%0.271CS..  trans-69.2144.3173.376.90000110.4S114 H115S35-S114 WeakPolarHBondContact O-CB 3.47Å; S35-S114 PolarHBondContact O-OG 3.13Å; S35-H115 PolarHBondContact N-O 2.85Å; S35-H115 PolarHBondContact OG-N 3.23Å; S35-H115 PolarHBondContact OG-O 3.38Å
36R96.3Very high97.1Very high71 Ų7149.1 Ų49.127%0.26827%0.268SS..  trans-137.575-178.846.8177172.9-165.8-10.2110.5G38 R39 E41 D61R36-G38 PolarHBondContact O-N 3.26Å; R36-R39 HydrophobicContact CB-CB 4.17Å; R36-R39 HydrophobicContact CG-CB 4.36Å; R36-R39 PolarHBondContact O-N 3.1Å; R36-E41 VanDerWaalsContact CZ-O 3.23Å; R36-E41 PolarHBondContact NE-O 2.76Å; R36-E41 PolarHBondContact NH2-O 3.12Å; R36-D61 IonicContact CZ-OD1 3.62Å; R36-D61 IonicContact CZ-OD2 2.75Å; R36-D61 IonicContact NH1-OD1 2.72Å; R36-D61 PolarHBondContact NH1-OD1 3.22Å; R36-D61 IonicContact NH1-OD2 2.75Å; R36-D61 PolarHBondContact NH1-OD2 3.04Å; R36-D61 IonicContact NH2-OD1 3.67Å; R36-D61 PolarHBondContact NH2-OD1 2.93Å; R36-D61 IonicContact NH2-OD2 3.12Å
37P93.3Very high97.1Very high55 Ų5550.2 Ų50.236%0.35727%0.274SS..THydrogen-bonded Turntrans-49.8131.4-177.1-26.734.2000112.2R39 E111 G113P37-R39 PolarHBondContact O-N 2.97Å; P37-E111 WeakPolarHBondContact CB-O 3.38Å; P37-E111 VanDerWaalsContact CG-O 3.27Å; P37-E111 WeakPolarHBondContact CG-O 3.3Å; P37-G113 WeakPolarHBondContact CG-O 3.38Å
38G92Very high97.1Very high90 Ų9050.2 Ų50.293%0.92827%0.274SS*.THydrogen-bonded Turntrans73.32.7-17800000115.8R36R36-G38 PolarHBondContact O-N 3.26Å
39R93.5Very high97.1Very high211 Ų21150.5 Ų50.580%0.79628%0.275SS*.SBendtrans-125.326-179.7-58.3-175.4-178.6174.90.9113.4R36 P37R36-R39 HydrophobicContact CB-CB 4.17Å; R36-R39 HydrophobicContact CG-CB 4.36Å; R36-R39 PolarHBondContact O-N 3.1Å; P37-R39 PolarHBondContact O-N 2.97Å
40G92.1Very high97.1Very high59 Ų5949.9 Ų49.961%0.60827%0.273SS*.SBendtrans92.4-161.3178.700000114.1
41E94.5Very high96.9Very high92 Ų9247.2 Ų47.243%0.4326%0.263SS..SBendtrans-68.1151.1-176.8-65.4-57.5160.900112.9R36 R43 R97R36-E41 VanDerWaalsContact CZ-O 3.23Å; R36-E41 PolarHBondContact NE-O 2.76Å; R36-E41 PolarHBondContact NH2-O 3.12Å; E41-R43 PolarHBondContact O-N 3.01Å; E41-R97 IonicContact OE1-CZ 3.76Å; E41-R97 IonicContact OE1-NE 3.26Å; E41-R97 IonicContact OE1-NH1 3.85Å; E41-R97 PolarHBondContact OE1-NH1 2.65Å; E41-R97 IonicContact OE1-NH2 3.01Å; E41-R97 PolarHBondContact OE1-NH2 2.84Å; E41-R97 WeakPolarHBondContact OE2-CD 3.18Å; E41-R97 IonicContact OE2-CZ 3.61Å; E41-R97 IonicContact OE2-NE 2.81Å; E41-R97 PolarHBondContact OE2-NE 3.15Å; E41-R97 IonicContact OE2-NH1 3.73Å; E41-R97 PolarHBondContact OE2-NH1 3.42Å; E41-R97 VanDerWaalsContact OE2-NH1 3.13Å; E41-R97 IonicContact OE2-NH2 3.74Å; E41-R97 PolarHBondContact OE2-NH2 3.5Å
42P97.3Very high96.8Very high25 Ų2550 Ų5016%0.16228%0.278CS..PPolyproline II helixtrans-49.5135.9173.8-26.435.1000112.3V34 R97 L100V34-P42 CarbonylContact O-C 3.49Å; V34-P42 WeakPolarHBondContact O-CA 3.48Å; V34-P42 WeakPolarHBondContact O-CB 3.4Å; P42-R97 HydrophobicContact CG-CB 4.42Å; P42-R97 HydrophobicContact CG-CG 4.22Å; P42-L100 HydrophobicContact CB-CD1 3.58Å; P42-L100 HydrophobicContact CG-CD1 3.63Å
43R98.3Very high96.7Very high91 Ų9149 Ų4934%0.34327%0.271SS..EExtended strand (participates in β ladder)trans-76.5129173.1-174.9179.1-178.4-177.8-0.3108.4S33 V34 E41 I45 D59 S60 D61S33-R43 CarbonylContact C-O 3.57Å; S33-R43 WeakPolarHBondContact CA-O 3.35Å; V34-R43 PolarHBondContact N-O 3.37Å; V34-R43 PolarHBondContact O-N 2.97Å; E41-R43 PolarHBondContact O-N 3.01Å; R43-I45 HydrophobicContact CG-CG1 4.42Å; R43-D59 IonicContact CZ-OD1 3.05Å; R43-D59 IonicContact CZ-OD2 2.97Å; R43-D59 IonicContact NE-OD1 3.03Å; R43-D59 PolarHBondContact NE-OD1 3.33Å; R43-D59 VanDerWaalsContact NE-OD1 3.11Å; R43-D59 IonicContact NE-OD2 2.73Å; R43-D59 IonicContact NH2-OD1 2.65Å; R43-D59 PolarHBondContact NH2-OD1 2.68Å; R43-D59 IonicContact NH2-OD2 3.06Å; R43-D59 PolarHBondContact NH2-OD2 3.23Å; R43-S60 WeakPolarHBondContact CA-OG 3.24Å; R43-D61 VanDerWaalsContact CD-OD2 3.28Å; R43-D61 WeakPolarHBondContact CD-OD2 3.46Å; R43-D61 IonicContact NE-OD2 3.76Å
44F98.7Very high96.6Very high1 Ų151.3 Ų51.30%0.00428%0.282CS..EExtended strand (participates in β ladder)trans-115.6126.9178.4-179.5-79.2000109.8T31 T32 S33 A46 F58 S60 V89 Q92 S93 D96T31-F44 HydrophobicContact CG2-CE2 4.49Å; T31-F44 HydrophobicContact CG2-CZ 3.77Å; T32-F44 WeakPolarHBondContact O-CA 3.43Å; S33-F44 WeakPolarHBondContact OG-CD2 3.32Å; F44-A46 HydrophobicContact CE1-CB 3.71Å; F44-A46 HydrophobicContact CZ-CB 4.22Å; F44-F58 AromaticContact CD1-CD1 3.76Å; F44-F58 HydrophobicContact CD1-CD1 3.76Å; F44-F58 AromaticContact CD1-CE1 3.89Å; F44-F58 HydrophobicContact CD1-CE1 3.89Å; F44-F58 HydrophobicContact CE1-CD1 4.11Å; F44-S60 PolarHBondContact N-OG 2.98Å; F44-S60 PolarHBondContact O-N 2.78Å; F44-S60 PolarHBondContact O-OG 2.88Å; F44-V89 HydrophobicContact CD1-CG2 4.31Å; F44-V89 HydrophobicContact CE1-CG2 3.37Å; F44-V89 HydrophobicContact CZ-CG2 4.02Å; F44-Q92 HydrophobicContact CE2-CB 4.38Å; F44-Q92 HydrophobicContact CE2-CG 3.94Å; F44-Q92 HydrophobicContact CZ-CB 4.17Å; F44-Q92 HydrophobicContact CZ-CG 3.94Å; F44-S93 WeakPolarHBondContact CB-OG 3.38Å; F44-S93 VanDerWaalsContact CG-CB 3.49Å; F44-D96 HydrophobicContact CD2-CB 4.33Å; F44-D96 HydrophobicContact CE2-CB 4.43Å; F44-D96 WeakPolarHBondContact CE2-OD2 3.45Å
45I98.8Very high96.6Very high47 Ų4749 Ų4924%0.24127%0.267CS..EExtended strand (participates in β ladder)trans-123.4135174.3-59.6174.3000108T31 T32 R43 V47 F58T31-I45 CarbonylContact C-O 3.56Å; T31-I45 VanDerWaalsContact CA-O 3.25Å; T31-I45 WeakPolarHBondContact CA-O 3.06Å; T32-I45 PolarHBondContact N-O 2.86Å; T32-I45 PolarHBondContact O-N 2.93Å; R43-I45 HydrophobicContact CG-CG1 4.42Å; I45-V47 HydrophobicContact CG2-CG1 4.39Å; I45-F58 WeakPolarHBondContact CA-O 3.48Å
46A98.8Very high96.6Very high6 Ų648.2 Ų48.25%0.0526%0.262CS..EExtended strand (participates in β ladder)trans-126.8142.316800000110.6F30 T31 F44 R57 F58 V89F30-A46 CarbonylContact O-C 3.59Å; F30-A46 VanDerWaalsContact O-CA 3.31Å; F30-A46 WeakPolarHBondContact O-CA 3.33Å; T31-A46 HydrophobicContact CG2-CB 3.76Å; F44-A46 HydrophobicContact CE1-CB 3.71Å; F44-A46 HydrophobicContact CZ-CB 4.22Å; A46-R57 CarbonylContact O-C 3.58Å; A46-R57 VanDerWaalsContact O-CA 3.3Å; A46-R57 WeakPolarHBondContact O-CA 3.39Å; A46-F58 HydrophobicContact CB-CB 4.31Å; A46-F58 PolarHBondContact N-O 2.9Å; A46-F58 PolarHBondContact O-N 2.87Å; A46-V89 HydrophobicContact CB-CG2 3.64Å
47V98.8Very high96.7Very high29 Ų2949 Ų4918%0.17627%0.265CS..EExtended strand (participates in β ladder)trans-136143.8174.3-62.90000109.8Y29 F30 I45 Y49 V56 R57Y29-V47 CarbonylContact C-O 3.58Å; Y29-V47 WeakPolarHBondContact CA-O 3.25Å; F30-V47 HydrophobicContact CB-CG2 3.85Å; F30-V47 HydrophobicContact CD2-CG2 4.26Å; F30-V47 HydrophobicContact CG-CG2 4.5Å; F30-V47 PolarHBondContact N-O 3.48Å; F30-V47 PolarHBondContact O-N 2.86Å; I45-V47 HydrophobicContact CG2-CG1 4.39Å; V47-Y49 HydrophobicContact CB-CE2 4.1Å; V47-Y49 HydrophobicContact CG2-CD2 4.34Å; V47-Y49 HydrophobicContact CG2-CE2 3.85Å; V47-V56 WeakPolarHBondContact CA-O 3.49Å; V47-R57 HydrophobicContact CG1-CB 4.47Å; V47-R57 HydrophobicContact CG1-CG 4.2Å
48G98.6Very high97Very high0 Ų046.6 Ų46.60%025%0.249CC..EExtended strand (participates in β ladder)trans-120.3137.6175.700000110.6R28 Q54 F55 V56R28-G48 CarbonylContact O-C 3.55Å; R28-G48 WeakPolarHBondContact O-CA 3.4Å; G48-Q54 WeakPolarHBondContact O-CA 3.19Å; G48-F55 WeakPolarHBondContact O-CD1 3.36Å; G48-F55 PolarHBondContact O-N 2.93Å; G48-V56 PolarHBondContact N-O 3.18Å; G48-V56 VanDerWaalsContact N-O 3.08Å; G48-V56 PolarHBondContact O-N 3.34Å
49Y98.6Very high97.3Very high72 Ų7243.2 Ų43.228%0.28221%0.21SC..EExtended strand (participates in β ladder)trans-124.9139.9178-76.5-103.2000110.4M27 R28 F30 V47 T53 Q54M27-Y49 CarbonylContact C-O 3.6Å; M27-Y49 WeakPolarHBondContact CA-O 3.24Å; R28-Y49 PolarHBondContact N-O 3.21Å; R28-Y49 PolarHBondContact O-N 2.88Å; F30-Y49 HydrophobicContact CD2-CD2 4.26Å; F30-Y49 HydrophobicContact CE2-CD2 4.28Å; V47-Y49 HydrophobicContact CB-CE2 4.1Å; V47-Y49 HydrophobicContact CG2-CD2 4.34Å; V47-Y49 HydrophobicContact CG2-CE2 3.85Å; Y49-T53 WeakPolarHBondContact CA-O 3.42Å; Y49-T53 VanDerWaalsContact CD1-C 3.46Å; Y49-Q54 HydrophobicContact CD1-CB 4.03Å; Y49-Q54 VanDerWaalsContact CD1-N 3.3Å; Y49-Q54 HydrophobicContact CD2-CB 4.48Å; Y49-Q54 HydrophobicContact CD2-CG 4.33Å; Y49-Q54 HydrophobicContact CE1-CB 3.53Å; Y49-Q54 HydrophobicContact CE1-CG 4.27Å; Y49-Q54 HydrophobicContact CE2-CB 4.03Å; Y49-Q54 HydrophobicContact CE2-CG 3.82Å; Y49-Q54 HydrophobicContact CG-CB 4.47Å
50V98.1Very high97.5Very high0 Ų034 Ų340%018%0.178CC..EExtended strand (participates in β ladder)trans-105.8119.1155.4178.20000105.8S26 M27 D52 T53 F55 W73 L190 Y193 L194 L201S26-V50 CarbonylContact O-C 3.55Å; S26-V50 VanDerWaalsContact O-CA 3.31Å; S26-V50 WeakPolarHBondContact O-CA 3.03Å; M27-V50 HydrophobicContact CG-CG2 4.41Å; V50-D52 PolarHBondContact O-N 3.44Å; V50-T53 PolarHBondContact N-O 3.32Å; V50-T53 PolarHBondContact O-N 3.46Å; V50-F55 HydrophobicContact CG2-CD1 4.02Å; V50-F55 HydrophobicContact CG2-CE1 4Å; V50-W73 HydrophobicContact CG2-CH2 3.95Å; V50-W73 HydrophobicContact CG2-CZ2 4.49Å; V50-L190 HydrophobicContact CG1-CD1 3.63Å; V50-L190 HydrophobicContact CG2-CD1 4.25Å; V50-Y193 HydrophobicContact CG2-CD2 4.01Å; V50-L194 HydrophobicContact CG1-CD2 4.03Å; V50-L201 HydrophobicContact CB-CD1 4.21Å; V50-L201 HydrophobicContact CB-CD2 4.03Å; V50-L201 HydrophobicContact CG1-CD1 3.9Å; V50-L201 HydrophobicContact CG1-CD2 4.05Å; V50-L201 HydrophobicContact CG1-CG 4.48Å
51D95.6Very high97.8Very high25 Ų2534.7 Ų34.713%0.13417%0.167CC..THydrogen-bonded Turntrans48.5-119.3-168.2-56.2-42.4000111.1H25 S26H25-D51 WeakPolarHBondContact CA-OD1 3.37Å; H25-D51 IonicContact CE1-OD2 3.66Å; H25-D51 IonicContact CG-OD2 2.67Å; H25-D51 IonicContact ND1-OD2 3.23Å; H25-D51 PolarHBondContact ND1-OD2 2.98Å; S26-D51 PolarHBondContact N-OD1 3.16Å; S26-D51 PolarHBondContact O-N 3Å; S26-D51 PolarHBondContact OG-OD1 3.17Å
52D95.1Very high97.9Very high64 Ų6431.7 Ų31.734%0.34216%0.158SC..THydrogen-bonded Turntrans-96.510.3-179.7-60.3-49.9000113.2V50 Y231 P232 A233 F263V50-D52 PolarHBondContact O-N 3.44Å; D52-Y231 HydrophobicContact CB-CE2 4.23Å; D52-P232 WeakPolarHBondContact OD2-CB 3.44Å; D52-A233 HydrophobicContact CB-CB 4.28Å; D52-A233 VanDerWaalsContact OD2-CB 3.28Å; D52-A233 WeakPolarHBondContact OD2-CB 3.46Å; D52-A233 PolarHBondContact OD2-N 3.45Å; D52-F263 HydrophobicContact CB-CE2 3.79Å; D52-F263 HydrophobicContact CB-CZ 3.65Å
53T96.4Very high97.9Very high23 Ų2335.9 Ų35.914%0.14120%0.195CC..EExtended strand (participates in β ladder)trans-110.2114-176.2-56.80000111.9Y49 V50 F55 L201 Y231Y49-T53 WeakPolarHBondContact CA-O 3.42Å; Y49-T53 VanDerWaalsContact CD1-C 3.46Å; V50-T53 PolarHBondContact N-O 3.32Å; V50-T53 PolarHBondContact O-N 3.46Å; T53-F55 PolarHBondContact O-N 2.88Å; T53-L201 HydrophobicContact CG2-CD2 4.11Å; T53-Y231 WeakPolarHBondContact OG1-CE2 3.41Å; T53-Y231 PolarHBondContact OG1-OH 2.81Å
54Q97.6Very high97.6Very high50 Ų5034.1 Ų34.123%0.23420%0.197CC..EExtended strand (participates in β ladder)trans-67.9131.3173.9-166.1178.82.800110.3G48 Y49 V56 R70G48-Q54 WeakPolarHBondContact O-CA 3.19Å; Y49-Q54 HydrophobicContact CD1-CB 4.03Å; Y49-Q54 VanDerWaalsContact CD1-N 3.3Å; Y49-Q54 HydrophobicContact CD2-CB 4.48Å; Y49-Q54 HydrophobicContact CD2-CG 4.33Å; Y49-Q54 HydrophobicContact CE1-CB 3.53Å; Y49-Q54 HydrophobicContact CE1-CG 4.27Å; Y49-Q54 HydrophobicContact CE2-CB 4.03Å; Y49-Q54 HydrophobicContact CE2-CG 3.82Å; Y49-Q54 HydrophobicContact CG-CB 4.47Å; Q54-V56 PolarHBondContact NE2-O 2.97Å; Q54-R70 HydrophobicContact CB-CB 4.49Å; Q54-R70 HydrophobicContact CG-CB 4.12Å; Q54-R70 HydrophobicContact CG-CG 4.3Å
55F98.3Very high97.5Very high0 Ų038.3 Ų38.30%022%0.216CC..EExtended strand (participates in β ladder)trans-122.1-21.9-18074-83.1000114.3M27 Y29 G48 V50 T53 R70 A71 W73 I74 Y193M27-F55 HydrophobicContact CG-CE1 4.37Å; M27-F55 HydrophobicContact CG-CZ 4.47Å; M27-F55 HydrophobicContact SD-CZ 4.16Å; Y29-F55 AromaticContact CE1-CZ 3.96Å; Y29-F55 HydrophobicContact CE1-CZ 3.96Å; Y29-F55 AromaticContact CZ-CZ 3.72Å; Y29-F55 WeakPolarHBondContact OH-CZ 3.35Å; G48-F55 WeakPolarHBondContact O-CD1 3.36Å; G48-F55 PolarHBondContact O-N 2.93Å; V50-F55 HydrophobicContact CG2-CD1 4.02Å; V50-F55 HydrophobicContact CG2-CE1 4Å; T53-F55 PolarHBondContact O-N 2.88Å; F55-R70 PolarHBondContact O-N 2.81Å; F55-A71 HydrophobicContact CB-CB 4.14Å; F55-W73 HydrophobicContact CB-CH2 3.15Å; F55-W73 HydrophobicContact CB-CZ2 3.33Å; F55-W73 HydrophobicContact CB-CZ3 4.01Å; F55-W73 HydrophobicContact CD1-CH2 4.07Å; F55-W73 AromaticContact CD2-CH2 3.79Å; F55-W73 HydrophobicContact CD2-CH2 3.79Å; F55-W73 HydrophobicContact CD2-CZ3 4.11Å; F55-W73 AromaticContact CG-CH2 3.44Å; F55-W73 HydrophobicContact CG-CH2 3.44Å; F55-W73 VanDerWaalsContact CG-CH2 3.44Å; F55-W73 HydrophobicContact CG-CZ2 4.08Å; F55-W73 HydrophobicContact CG-CZ3 4.21Å; F55-I74 HydrophobicContact CD2-CB 4.45Å; F55-I74 HydrophobicContact CD2-CD1 3.96Å; F55-I74 HydrophobicContact CD2-CG1 4.01Å; F55-I74 HydrophobicContact CE2-CD1 4.31Å; F55-I74 VanDerWaalsContact O-CG2 3.26Å; F55-I74 WeakPolarHBondContact O-CG2 2.94Å; F55-Y193 HydrophobicContact CD2-CE2 4.47Å; F55-Y193 HydrophobicContact CE2-CD2 4.18Å; F55-Y193 AromaticContact CE2-CE2 3.61Å; F55-Y193 HydrophobicContact CE2-CE2 3.61Å; F55-Y193 AromaticContact CE2-CZ 3.97Å; F55-Y193 HydrophobicContact CZ-CD2 4.22Å; F55-Y193 AromaticContact CZ-CE2 3.76Å; F55-Y193 HydrophobicContact CZ-CE2 3.76Å
56V98.6Very high97.4Very high1 Ų143.4 Ų43.41%0.00623%0.232CC..EExtended strand (participates in β ladder)trans-140.7154.7176.1-720000112.8Y29 V47 G48 Q54 M67 E68 I74 W82Y29-V56 HydrophobicContact CE1-CG2 3.92Å; V47-V56 WeakPolarHBondContact CA-O 3.49Å; G48-V56 PolarHBondContact N-O 3.18Å; G48-V56 VanDerWaalsContact N-O 3.08Å; G48-V56 PolarHBondContact O-N 3.34Å; Q54-V56 PolarHBondContact NE2-O 2.97Å; V56-M67 HydrophobicContact CB-CG 4.09Å; V56-M67 HydrophobicContact CB-SD 3.72Å; V56-M67 HydrophobicContact CG1-CG 4.16Å; V56-M67 HydrophobicContact CG1-SD 4.43Å; V56-M67 HydrophobicContact CG2-SD 4.13Å; V56-E68 WeakPolarHBondContact CA-O 3.5Å; V56-I74 HydrophobicContact CG1-CG1 4.37Å; V56-W82 HydrophobicContact CG1-CH2 4.09Å; V56-W82 HydrophobicContact CG1-CZ3 3.9Å
57R98.6Very high97.4Very high88 Ų8843.8 Ų43.833%0.33223%0.233SC..EExtended strand (participates in β ladder)trans-146.3143.4173179.9172.9169.3159.9-1.3111.4A46 V47 D59 M67 E68 R70A46-R57 CarbonylContact O-C 3.58Å; A46-R57 VanDerWaalsContact O-CA 3.3Å; A46-R57 WeakPolarHBondContact O-CA 3.39Å; V47-R57 HydrophobicContact CG1-CB 4.47Å; V47-R57 HydrophobicContact CG1-CG 4.2Å; R57-D59 IonicContact NH2-OD2 3.13Å; R57-D59 PolarHBondContact NH2-OD2 3.23Å; R57-M67 VanDerWaalsContact C-SD 3.53Å; R57-E68 PolarHBondContact N-O 2.79Å; R57-E68 PolarHBondContact O-N 3.22Å; R57-R70 HydrophobicContact CB-CG 3.9Å
58F98.8Very high97.4Very high5 Ų545.2 Ų45.22%0.02224%0.238CC..EExtended strand (participates in β ladder)trans-128.6143.4165.1177.3-85.8000109.7F44 I45 A46 Q65 R66 M67 V89 K90F44-F58 AromaticContact CD1-CD1 3.76Å; F44-F58 HydrophobicContact CD1-CD1 3.76Å; F44-F58 AromaticContact CD1-CE1 3.89Å; F44-F58 HydrophobicContact CD1-CE1 3.89Å; F44-F58 HydrophobicContact CE1-CD1 4.11Å; I45-F58 WeakPolarHBondContact CA-O 3.48Å; A46-F58 HydrophobicContact CB-CB 4.31Å; A46-F58 PolarHBondContact N-O 2.9Å; A46-F58 PolarHBondContact O-N 2.87Å; F58-Q65 VanDerWaalsContact CE2-C 3.48Å; F58-Q65 HydrophobicContact CE2-CB 4.46Å; F58-Q65 WeakPolarHBondContact CE2-O 3.36Å; F58-Q65 HydrophobicContact CZ-CB 4.47Å; F58-R66 WeakPolarHBondContact CD2-O 3.21Å; F58-M67 HydrophobicContact CB-CE 4.14Å; F58-M67 HydrophobicContact CB-SD 3.97Å; F58-V89 HydrophobicContact CB-CG1 4.07Å; F58-V89 HydrophobicContact CB-CG2 3.89Å; F58-V89 HydrophobicContact CD1-CG1 4.14Å; F58-V89 HydrophobicContact CD1-CG2 3.88Å; F58-V89 HydrophobicContact CD2-CG1 3.32Å; F58-V89 HydrophobicContact CD2-CG2 4.42Å; F58-V89 HydrophobicContact CE1-CG1 4.45Å; F58-V89 HydrophobicContact CE2-CG1 3.67Å; F58-V89 HydrophobicContact CG-CB 4.38Å; F58-V89 HydrophobicContact CG-CG1 3.58Å; F58-V89 HydrophobicContact CG-CG2 3.81Å; F58-V89 HydrophobicContact CZ-CG1 4.24Å; F58-K90 HydrophobicContact CE2-CG 4.18Å; F58-K90 HydrophobicContact CZ-CG 4.04Å
59D98.6Very high97.4Very high18 Ų1847.4 Ų47.410%0.09625%0.253CS..EExtended strand (participates in β ladder)trans-138.8122173.9-164.8-27.5000108.9R43 R57 D61 A62R43-D59 IonicContact CZ-OD1 3.05Å; R43-D59 IonicContact CZ-OD2 2.97Å; R43-D59 IonicContact NE-OD1 3.03Å; R43-D59 PolarHBondContact NE-OD1 3.33Å; R43-D59 VanDerWaalsContact NE-OD1 3.11Å; R43-D59 IonicContact NE-OD2 2.73Å; R43-D59 IonicContact NH2-OD1 2.65Å; R43-D59 PolarHBondContact NH2-OD1 2.68Å; R43-D59 IonicContact NH2-OD2 3.06Å; R43-D59 PolarHBondContact NH2-OD2 3.23Å; R57-D59 IonicContact NH2-OD2 3.13Å; R57-D59 PolarHBondContact NH2-OD2 3.23Å; D59-D61 PolarHBondContact O-N 2.9Å; D59-D61 PolarHBondContact OD1-N 3.11Å; D59-D61 VanDerWaalsContact OD1-N 3.14Å; D59-A62 HydrophobicContact CB-CB 4.16Å; D59-A62 WeakPolarHBondContact O-CB 3.42Å; D59-A62 PolarHBondContact O-N 3.23Å; D59-A62 VanDerWaalsContact O-N 3.12Å
60S98.1Very high97.3Very high18 Ų1849.4 Ų49.413%0.12626%0.259CS..THydrogen-bonded Turntrans-64-23.2-179.664.70000113R43 F44 Q65R43-S60 WeakPolarHBondContact CA-OG 3.24Å; F44-S60 PolarHBondContact N-OG 2.98Å; F44-S60 PolarHBondContact O-N 2.78Å; F44-S60 PolarHBondContact O-OG 2.88Å; S60-Q65 PolarHBondContact O-NE2 3.15Å
61D97.4Very high97.3Very high74 Ų7449.6 Ų49.640%0.39626%0.261SS..THydrogen-bonded Turntrans-87.4-8179.6-71.34.4000112.3R36 R43 D59R36-D61 IonicContact CZ-OD1 3.62Å; R36-D61 IonicContact CZ-OD2 2.75Å; R36-D61 IonicContact NH1-OD1 2.72Å; R36-D61 PolarHBondContact NH1-OD1 3.22Å; R36-D61 IonicContact NH1-OD2 2.75Å; R36-D61 PolarHBondContact NH1-OD2 3.04Å; R36-D61 IonicContact NH2-OD1 3.67Å; R36-D61 PolarHBondContact NH2-OD1 2.93Å; R36-D61 IonicContact NH2-OD2 3.12Å; R43-D61 VanDerWaalsContact CD-OD2 3.28Å; R43-D61 WeakPolarHBondContact CD-OD2 3.46Å; R43-D61 IonicContact NE-OD2 3.76Å; D59-D61 PolarHBondContact O-N 2.9Å; D59-D61 PolarHBondContact OD1-N 3.11Å; D59-D61 VanDerWaalsContact OD1-N 3.14Å
62A97.2Very high97.3Very high29 Ų2953.3 Ų53.324%0.2429%0.287CS..SBendtrans-70.8144.8174.700000110.9D59 S64 Q65D59-A62 HydrophobicContact CB-CB 4.16Å; D59-A62 WeakPolarHBondContact O-CB 3.42Å; D59-A62 PolarHBondContact O-N 3.23Å; D59-A62 VanDerWaalsContact O-N 3.12Å; A62-S64 VanDerWaalsContact C-N 3.29Å; A62-S64 PolarHBondContact O-N 3.17Å; A62-Q65 WeakPolarHBondContact O-CG 3.33Å; A62-Q65 PolarHBondContact O-N 3.18Å
63A96.4Very high97.4Very high113 Ų11351.1 Ų51.193%0.93427%0.274SS*.SBendtrans-63-33.8-179.900000113.3
64S93.2Very high97.5Very high54 Ų5450 Ų5038%0.37827%0.267SS..SBendtrans-70.2-34.3178.661.10000112A62 R66 E68A62-S64 VanDerWaalsContact C-N 3.29Å; A62-S64 PolarHBondContact O-N 3.17Å; S64-R66 WeakPolarHBondContact O-CG 3.46Å; S64-R66 PolarHBondContact O-N 2.69Å; S64-E68 PolarHBondContact OG-OE1 3.25Å
65Q95.8Very high97.4Very high89 Ų8953.4 Ų53.442%0.41628%0.283SS..  trans39.550.4-167.4-59.5-172.4-2000111.7F58 S60 A62 K90F58-Q65 VanDerWaalsContact CE2-C 3.48Å; F58-Q65 HydrophobicContact CE2-CB 4.46Å; F58-Q65 WeakPolarHBondContact CE2-O 3.36Å; F58-Q65 HydrophobicContact CZ-CB 4.47Å; S60-Q65 PolarHBondContact O-NE2 3.15Å; A62-Q65 WeakPolarHBondContact O-CG 3.33Å; A62-Q65 PolarHBondContact O-N 3.18Å; Q65-K90 WeakPolarHBondContact O-CE 3.46Å; Q65-K90 PolarHBondContact O-NZ 3.18Å
66R97.9Very high97.3Very high153 Ų15359 Ų5958%0.57731%0.309SS*.SBendtrans-124.7156.7178.8-78.6178.2177-175.2-3.4110.4F58 S64 E68 T86F58-R66 WeakPolarHBondContact CD2-O 3.21Å; S64-R66 WeakPolarHBondContact O-CG 3.46Å; S64-R66 PolarHBondContact O-N 2.69Å; R66-E68 PolarHBondContact O-N 2.68Å; R66-T86 HydrophobicContact CB-CG2 4.47Å; R66-T86 HydrophobicContact CG-CG2 4.12Å
67M98.3Very high97.3Very high14 Ų1459.5 Ų59.57%0.06931%0.311CS..  trans-68.4126.3167.2-171.364.577.300108.2V56 R57 F58 W82 Q85 T86 V89V56-M67 HydrophobicContact CB-CG 4.09Å; V56-M67 HydrophobicContact CB-SD 3.72Å; V56-M67 HydrophobicContact CG1-CG 4.16Å; V56-M67 HydrophobicContact CG1-SD 4.43Å; V56-M67 HydrophobicContact CG2-SD 4.13Å; R57-M67 VanDerWaalsContact C-SD 3.53Å; F58-M67 HydrophobicContact CB-CE 4.14Å; F58-M67 HydrophobicContact CB-SD 3.97Å; M67-W82 HydrophobicContact CB-CE3 4.24Å; M67-W82 HydrophobicContact CG-CE3 4.19Å; M67-W82 HydrophobicContact CG-CZ3 4.01Å; M67-Q85 HydrophobicContact CB-CB 4.08Å; M67-Q85 HydrophobicContact CE-CB 4.45Å; M67-Q85 HydrophobicContact CG-CB 4.04Å; M67-T86 PolarHBondContact N-OG1 3.27Å; M67-V89 HydrophobicContact CE-CB 3.92Å; M67-V89 HydrophobicContact CE-CG1 4.04Å; M67-V89 HydrophobicContact CE-CG2 4.1Å
68E98.2Very high97.2Very high60 Ų6057 Ų5728%0.2831%0.313SS..EExtended strand (participates in β ladder)trans-114.1139.8-175-67.3176.4176.200110.6V56 R57 S64 R66 R70V56-E68 WeakPolarHBondContact CA-O 3.5Å; R57-E68 PolarHBondContact N-O 2.79Å; R57-E68 PolarHBondContact O-N 3.22Å; S64-E68 PolarHBondContact OG-OE1 3.25Å; R66-E68 PolarHBondContact O-N 2.68Å; E68-R70 IonicContact OE2-CZ 2.78Å; E68-R70 IonicContact OE2-NH2 3.98Å; E68-R70 PolarHBondContact OE2-NH2 2.74Å
69P98.2Very high97.1Very high46 Ų4661.4 Ų61.430%0.29934%0.342SS..EExtended strand (participates in β ladder)trans-66.9147.4173.628.5-34000111.2I74 E75 W82P69-I74 HydrophobicContact CB-CG2 3.66Å; P69-E75 HydrophobicContact CB-CG 3.81Å; P69-E75 HydrophobicContact CG-CG 4.06Å; P69-W82 HydrophobicContact CB-CH2 3.63Å; P69-W82 HydrophobicContact CB-CZ2 4.01Å; P69-W82 HydrophobicContact CB-CZ3 4.5Å; P69-W82 HydrophobicContact CG-CH2 4.25Å; P69-W82 HydrophobicContact CG-CZ2 4.43Å
70R97.7Very high97.1Very high113 Ų11368.6 Ų68.643%0.42638%0.375SS..  trans-129.2-0.5173.6-61.5-63.8172.4-154.4-7.5113.6Q54 F55 R57 E68Q54-R70 HydrophobicContact CB-CB 4.49Å; Q54-R70 HydrophobicContact CG-CB 4.12Å; Q54-R70 HydrophobicContact CG-CG 4.3Å; F55-R70 PolarHBondContact O-N 2.81Å; R57-R70 HydrophobicContact CB-CG 3.9Å; E68-R70 IonicContact OE2-CZ 2.78Å; E68-R70 IonicContact OE2-NH2 3.98Å; E68-R70 PolarHBondContact OE2-NH2 2.74Å
71A96.6Very high97.1Very high4 Ų468.4 Ų68.43%0.03337%0.371CS..SBendtrans-137.5143.217400000110.5F55 W73 I74F55-A71 HydrophobicContact CB-CB 4.14Å; A71-W73 VanDerWaalsContact C-N 3.28Å; A71-W73 HydrophobicContact CB-CD2 4.18Å; A71-W73 HydrophobicContact CB-CG 4.34Å; A71-W73 HydrophobicContact CB-CZ2 4.02Å; A71-W73 PolarHBondContact O-N 3.04Å; A71-I74 WeakPolarHBondContact O-CG2 3.3Å; A71-I74 PolarHBondContact O-N 2.7Å
72P96.8Very high97.2Very high104 Ų10466.7 Ų66.768%0.67536%0.359SS*.G310 helixtrans-58.1-37.6-177.5-26.835.1000113.8I74 E75P72-I74 PolarHBondContact O-N 3.23Å; P72-E75 WeakPolarHBondContact O-CB 3.31Å; P72-E75 PolarHBondContact O-N 2.91Å; P72-E75 VanDerWaalsContact O-N 3.11Å
73W96.7Very high97.2Very high17 Ų1769.4 Ų69.46%0.06437%0.37CS..G310 helixtrans-69-14.7-176.354.6-105.7000114.5V50 F55 A71 Q76 Y193 N196 L201V50-W73 HydrophobicContact CG2-CH2 3.95Å; V50-W73 HydrophobicContact CG2-CZ2 4.49Å; F55-W73 HydrophobicContact CB-CH2 3.15Å; F55-W73 HydrophobicContact CB-CZ2 3.33Å; F55-W73 HydrophobicContact CB-CZ3 4.01Å; F55-W73 HydrophobicContact CD1-CH2 4.07Å; F55-W73 AromaticContact CD2-CH2 3.79Å; F55-W73 HydrophobicContact CD2-CH2 3.79Å; F55-W73 HydrophobicContact CD2-CZ3 4.11Å; F55-W73 AromaticContact CG-CH2 3.44Å; F55-W73 HydrophobicContact CG-CH2 3.44Å; F55-W73 VanDerWaalsContact CG-CH2 3.44Å; F55-W73 HydrophobicContact CG-CZ2 4.08Å; F55-W73 HydrophobicContact CG-CZ3 4.21Å; A71-W73 VanDerWaalsContact C-N 3.28Å; A71-W73 HydrophobicContact CB-CD2 4.18Å; A71-W73 HydrophobicContact CB-CG 4.34Å; A71-W73 HydrophobicContact CB-CZ2 4.02Å; A71-W73 PolarHBondContact O-N 3.04Å; W73-Q76 WeakPolarHBondContact O-CG 3.15Å; W73-Q76 PolarHBondContact O-NE2 2.03Å; W73-Y193 HydrophobicContact CH2-CG 4.21Å; W73-Y193 AromaticContact CZ3-CD1 3.8Å; W73-Y193 HydrophobicContact CZ3-CD1 3.8Å; W73-Y193 HydrophobicContact CZ3-CD2 4.39Å; W73-Y193 AromaticContact CZ3-CG 3.7Å; W73-Y193 HydrophobicContact CZ3-CG 3.7Å; W73-N196 WeakPolarHBondContact CB-O 3.32Å; W73-L201 HydrophobicContact CD2-CD1 4.44Å; W73-L201 HydrophobicContact CH2-CD1 4.26Å; W73-L201 HydrophobicContact CZ2-CD1 3.8Å; W73-L201 HydrophobicContact CZ2-CD2 4.06Å; W73-L201 HydrophobicContact CZ2-CG 4.32Å
74I98Very high97.3Very high0 Ų067.6 Ų67.60%034%0.344CS..G310 helixtrans-89.4-18.5174.1-163.171.2000112F55 V56 P69 A71 P72 Q76 E77 Y81 W82 Y193F55-I74 HydrophobicContact CD2-CB 4.45Å; F55-I74 HydrophobicContact CD2-CD1 3.96Å; F55-I74 HydrophobicContact CD2-CG1 4.01Å; F55-I74 HydrophobicContact CE2-CD1 4.31Å; F55-I74 VanDerWaalsContact O-CG2 3.26Å; F55-I74 WeakPolarHBondContact O-CG2 2.94Å; V56-I74 HydrophobicContact CG1-CG1 4.37Å; P69-I74 HydrophobicContact CB-CG2 3.66Å; A71-I74 WeakPolarHBondContact O-CG2 3.3Å; A71-I74 PolarHBondContact O-N 2.7Å; P72-I74 PolarHBondContact O-N 3.23Å; I74-Q76 PolarHBondContact O-N 2.95Å; I74-E77 HydrophobicContact CD1-CG 3.68Å; I74-E77 HydrophobicContact CG1-CG 4.2Å; I74-E77 WeakPolarHBondContact O-CB 3.33Å; I74-E77 WeakPolarHBondContact O-CG 3.11Å; I74-E77 PolarHBondContact O-N 2.88Å; I74-Y81 HydrophobicContact CD1-CE1 4.17Å; I74-Y81 HydrophobicContact CG1-CE1 4.17Å; I74-W82 HydrophobicContact CG1-CH2 3.83Å; I74-W82 HydrophobicContact CG1-CZ2 4.08Å; I74-W82 HydrophobicContact CG2-CH2 4.03Å; I74-W82 HydrophobicContact CG2-CZ2 4.41Å; I74-W82 WeakPolarHBondContact O-CZ2 3.41Å; I74-Y193 HydrophobicContact CD1-CD1 3.79Å; I74-Y193 HydrophobicContact CD1-CE1 3.3Å
75E96.9Very high97.5Very high122 Ų12266.3 Ų66.357%0.5733%0.332SS*.THydrogen-bonded Turntrans-64.8-22.9-176.5-64.4-178.6-176.300113.2P69 P72 E77P69-E75 HydrophobicContact CB-CG 3.81Å; P69-E75 HydrophobicContact CG-CG 4.06Å; P72-E75 WeakPolarHBondContact O-CB 3.31Å; P72-E75 PolarHBondContact O-N 2.91Å; P72-E75 VanDerWaalsContact O-N 3.11Å; E75-E77 PolarHBondContact O-N 2.9Å
76Q95.9Very high97.6Very high118 Ų11862.7 Ų62.755%0.55132%0.316SS*.THydrogen-bonded Turntrans-70.3-13.2175.369.5-172.9-31.900114W73 I74 N196W73-Q76 WeakPolarHBondContact O-CG 3.15Å; W73-Q76 PolarHBondContact O-NE2 2.03Å; I74-Q76 PolarHBondContact O-N 2.95Å; Q76-N196 PolarHBondContact NE2-ND2 3.39Å
77E97.6Very high97.6Very high11 Ų1163.3 Ų63.35%0.05132%0.319CS..SBendtrans-65.3136.7176.3-67.1-61.5162.400111I74 E75 Y81 W82 R192 N196I74-E77 HydrophobicContact CD1-CG 3.68Å; I74-E77 HydrophobicContact CG1-CG 4.2Å; I74-E77 WeakPolarHBondContact O-CB 3.33Å; I74-E77 WeakPolarHBondContact O-CG 3.11Å; I74-E77 PolarHBondContact O-N 2.88Å; E75-E77 PolarHBondContact O-N 2.9Å; E77-Y81 HydrophobicContact CB-CD1 3.49Å; E77-Y81 VanDerWaalsContact CB-CD1 3.49Å; E77-Y81 HydrophobicContact CB-CE1 4.13Å; E77-Y81 HydrophobicContact CB-CG 3.8Å; E77-Y81 HydrophobicContact CG-CD1 3.97Å; E77-Y81 HydrophobicContact CG-CE1 4.2Å; E77-Y81 HydrophobicContact CG-CG 4.17Å; E77-W82 PolarHBondContact O-NE1 3.38Å; E77-R192 IonicContact OE1-CZ 3.36Å; E77-R192 IonicContact OE1-NE 2.95Å; E77-R192 PolarHBondContact OE1-NE 2.8Å; E77-R192 IonicContact OE1-NH2 3.23Å; E77-R192 PolarHBondContact OE1-NH2 2.92Å; E77-R192 IonicContact OE2-CZ 3.99Å; E77-R192 IonicContact OE2-NE 2.79Å; E77-R192 IonicContact OE2-NH2 3.91Å; E77-R192 PolarHBondContact OE2-NH2 2.6Å; E77-N196 PolarHBondContact OE1-ND2 2.97Å
78G97.1Very high97.6Very high35 Ų3566.5 Ų66.536%0.36134%0.336SS..  trans-70.4168.9-175.300000114.1E80 Y81 W82G78-E80 PolarHBondContact O-N 2.88Å; G78-Y81 WeakPolarHBondContact O-CB 3.2Å; G78-Y81 PolarHBondContact O-N 2.98Å; G78-W82 VanDerWaalsContact O-CD1 3.28Å; G78-W82 PolarHBondContact O-N 2.83Å
79P97.6Very high97.6Very high98 Ų9864.1 Ų64.164%0.63633%0.325SS*.Hα-helixtrans-57.8-33.8-178.222.9-33.6000113.4Y81 W82 D83P79-Y81 VanDerWaalsContact C-N 3.28Å; P79-Y81 PolarHBondContact O-N 3.22Å; P79-W82 PolarHBondContact O-N 2.95Å; P79-D83 WeakPolarHBondContact O-CB 3.49Å; P79-D83 PolarHBondContact O-N 2.82Å
80E97.9Very high97.6Very high168 Ų16865.8 Ų65.879%0.78533%0.328SS*.Hα-helixtrans-60-37.5177.6-64-176.7176.100112.8G78 L84G78-E80 PolarHBondContact O-N 2.88Å; E80-L84 VanDerWaalsContact O-CB 3.23Å; E80-L84 WeakPolarHBondContact O-CB 3.28Å; E80-L84 PolarHBondContact O-N 2.89Å
81Y97.9Very high97.6Very high14 Ų1463.1 Ų63.16%0.05533%0.33CS..Hα-helixtrans-63.7-51.3175.1170.1-97.1000110.3I74 E77 G78 P79 D83 L84 Q85 W189 Y193I74-Y81 HydrophobicContact CD1-CE1 4.17Å; I74-Y81 HydrophobicContact CG1-CE1 4.17Å; E77-Y81 HydrophobicContact CB-CD1 3.49Å; E77-Y81 VanDerWaalsContact CB-CD1 3.49Å; E77-Y81 HydrophobicContact CB-CE1 4.13Å; E77-Y81 HydrophobicContact CB-CG 3.8Å; E77-Y81 HydrophobicContact CG-CD1 3.97Å; E77-Y81 HydrophobicContact CG-CE1 4.2Å; E77-Y81 HydrophobicContact CG-CG 4.17Å; G78-Y81 WeakPolarHBondContact O-CB 3.2Å; G78-Y81 PolarHBondContact O-N 2.98Å; P79-Y81 VanDerWaalsContact C-N 3.28Å; P79-Y81 PolarHBondContact O-N 3.22Å; Y81-D83 VanDerWaalsContact C-N 3.35Å; Y81-D83 PolarHBondContact O-N 2.95Å; Y81-L84 PolarHBondContact O-N 2.82Å; Y81-Q85 HydrophobicContact CD1-CG 4.29Å; Y81-Q85 HydrophobicContact CD2-CG 4.01Å; Y81-Q85 HydrophobicContact CE1-CG 3.92Å; Y81-Q85 HydrophobicContact CE2-CG 3.59Å; Y81-Q85 HydrophobicContact CG-CG 4.33Å; Y81-Q85 WeakPolarHBondContact O-CB 3.26Å; Y81-Q85 VanDerWaalsContact O-CG 3.29Å; Y81-Q85 WeakPolarHBondContact O-CG 3.17Å; Y81-Q85 PolarHBondContact O-N 2.93Å; Y81-W189 AromaticContact CD2-CH2 3.43Å; Y81-W189 HydrophobicContact CD2-CH2 3.43Å; Y81-W189 VanDerWaalsContact CD2-CH2 3.43Å; Y81-W189 HydrophobicContact CD2-CZ2 4.03Å; Y81-W189 AromaticContact CD2-CZ3 3.83Å; Y81-W189 HydrophobicContact CD2-CZ3 3.83Å; Y81-W189 HydrophobicContact CE2-CE3 4.36Å; Y81-W189 AromaticContact CE2-CH2 3.83Å; Y81-W189 HydrophobicContact CE2-CH2 3.83Å; Y81-W189 HydrophobicContact CE2-CZ2 4.32Å; Y81-W189 AromaticContact CE2-CZ3 3.84Å; Y81-W189 HydrophobicContact CE2-CZ3 3.84Å; Y81-W189 HydrophobicContact CG-CH2 4.48Å; Y81-Y193 WeakPolarHBondContact CE2-OH 3.31Å; Y81-Y193 PolarHBondContact OH-OH 3.44Å
82W98.4Very high97.7Very high38 Ų3865.2 Ų65.214%0.14434%0.339CS..Hα-helixtrans-63.5-39.3-178.1-64.6111.4000112.8V56 M67 P69 I74 E77 G78 P79 T86V56-W82 HydrophobicContact CG1-CH2 4.09Å; V56-W82 HydrophobicContact CG1-CZ3 3.9Å; M67-W82 HydrophobicContact CB-CE3 4.24Å; M67-W82 HydrophobicContact CG-CE3 4.19Å; M67-W82 HydrophobicContact CG-CZ3 4.01Å; P69-W82 HydrophobicContact CB-CH2 3.63Å; P69-W82 HydrophobicContact CB-CZ2 4.01Å; P69-W82 HydrophobicContact CB-CZ3 4.5Å; P69-W82 HydrophobicContact CG-CH2 4.25Å; P69-W82 HydrophobicContact CG-CZ2 4.43Å; I74-W82 HydrophobicContact CG1-CH2 3.83Å; I74-W82 HydrophobicContact CG1-CZ2 4.08Å; I74-W82 HydrophobicContact CG2-CH2 4.03Å; I74-W82 HydrophobicContact CG2-CZ2 4.41Å; I74-W82 WeakPolarHBondContact O-CZ2 3.41Å; E77-W82 PolarHBondContact O-NE1 3.38Å; G78-W82 VanDerWaalsContact O-CD1 3.28Å; G78-W82 PolarHBondContact O-N 2.83Å; P79-W82 PolarHBondContact O-N 2.95Å; W82-T86 WeakPolarHBondContact O-CB 3.16Å; W82-T86 PolarHBondContact O-N 2.77Å; W82-T86 PolarHBondContact O-OG1 2.89Å
83D98.3Very high97.7Very high86 Ų8661.1 Ų61.146%0.4631%0.313SS..Hα-helixtrans-66.9-42.8176-77.2-19.8000111.7P79 Y81 R87P79-D83 WeakPolarHBondContact O-CB 3.49Å; P79-D83 PolarHBondContact O-N 2.82Å; Y81-D83 VanDerWaalsContact C-N 3.35Å; Y81-D83 PolarHBondContact O-N 2.95Å; D83-R87 WeakPolarHBondContact O-CB 3.33Å; D83-R87 PolarHBondContact O-N 3.49Å
84L97.8Very high97.8Very high76 Ų7665.5 Ų65.540%0.39833%0.334SS..Hα-helixtrans-64-49176.3-179.762.4000111.5E80 Y81 T86 R87 N88E80-L84 VanDerWaalsContact O-CB 3.23Å; E80-L84 WeakPolarHBondContact O-CB 3.28Å; E80-L84 PolarHBondContact O-N 2.89Å; Y81-L84 PolarHBondContact O-N 2.82Å; L84-T86 VanDerWaalsContact C-N 3.33Å; L84-T86 PolarHBondContact O-N 3.38Å; L84-R87 PolarHBondContact O-N 3.14Å; L84-N88 WeakPolarHBondContact O-CB 3.34Å; L84-N88 PolarHBondContact O-N 3.39Å; L84-N88 PolarHBondContact O-OD1 3.26Å
85Q98Very high97.8Very high26 Ų2668.6 Ų68.612%0.12135%0.353CS..Hα-helixtrans-62.1-41.5178.4-67.2-54-40.800111.6M67 Y81 R87 N88 V89M67-Q85 HydrophobicContact CB-CB 4.08Å; M67-Q85 HydrophobicContact CE-CB 4.45Å; M67-Q85 HydrophobicContact CG-CB 4.04Å; Y81-Q85 HydrophobicContact CD1-CG 4.29Å; Y81-Q85 HydrophobicContact CD2-CG 4.01Å; Y81-Q85 HydrophobicContact CE1-CG 3.92Å; Y81-Q85 HydrophobicContact CE2-CG 3.59Å; Y81-Q85 HydrophobicContact CG-CG 4.33Å; Y81-Q85 WeakPolarHBondContact O-CB 3.26Å; Y81-Q85 VanDerWaalsContact O-CG 3.29Å; Y81-Q85 WeakPolarHBondContact O-CG 3.17Å; Y81-Q85 PolarHBondContact O-N 2.93Å; Q85-R87 PolarHBondContact O-N 3.05Å; Q85-N88 PolarHBondContact O-N 2.95Å; Q85-V89 WeakPolarHBondContact O-CB 3Å; Q85-V89 WeakPolarHBondContact O-CG1 3.35Å; Q85-V89 PolarHBondContact O-N 3.26Å
86T98.5Very high97.8Very high14 Ų1462.9 Ų62.99%0.08633%0.327CS..Hα-helixtrans-62.6-41.4175.5-63.10000111.7R66 M67 W82 L84 V89 K90R66-T86 HydrophobicContact CB-CG2 4.47Å; R66-T86 HydrophobicContact CG-CG2 4.12Å; M67-T86 PolarHBondContact N-OG1 3.27Å; W82-T86 WeakPolarHBondContact O-CB 3.16Å; W82-T86 PolarHBondContact O-N 2.77Å; W82-T86 PolarHBondContact O-OG1 2.89Å; L84-T86 VanDerWaalsContact C-N 3.33Å; L84-T86 PolarHBondContact O-N 3.38Å; T86-V89 WeakPolarHBondContact O-CG1 3.38Å; T86-K90 HydrophobicContact CG2-CD 4.24Å; T86-K90 WeakPolarHBondContact O-CB 3.49Å; T86-K90 VanDerWaalsContact O-CG 3.31Å; T86-K90 WeakPolarHBondContact O-CG 3.43Å; T86-K90 PolarHBondContact O-N 3.48Å; T86-K90 VanDerWaalsContact O-N 3.12Å
87R98.4Very high97.9Very high166 Ų16662.6 Ų62.663%0.62632%0.32SS*.Hα-helixtrans-64.5-46.9176.8-172.3-174.1-59.11424.7111.3D83 L84 Q85 K90 A91D83-R87 WeakPolarHBondContact O-CB 3.33Å; D83-R87 PolarHBondContact O-N 3.49Å; L84-R87 PolarHBondContact O-N 3.14Å; Q85-R87 PolarHBondContact O-N 3.05Å; R87-K90 PolarHBondContact O-N 2.79Å; R87-A91 PolarHBondContact O-N 3.35Å
88N97.4Very high97.9Very high80 Ų8064.9 Ų64.943%0.42834%0.341SS..Hα-helixtrans-61.5-46.4-178.7-69.6-9.9000111.4L84 Q85 K90 A91 Q92L84-N88 WeakPolarHBondContact O-CB 3.34Å; L84-N88 PolarHBondContact O-N 3.39Å; L84-N88 PolarHBondContact O-OD1 3.26Å; Q85-N88 PolarHBondContact O-N 2.95Å; N88-K90 PolarHBondContact O-N 3.37Å; N88-A91 PolarHBondContact O-N 2.89Å; N88-Q92 PolarHBondContact O-N 2.84Å
89V97.9Very high98Very high10 Ų1066 Ų666%0.06134%0.339CS..Hα-helixtrans-68.6-33.8-179.576.50000112.4F44 A46 F58 M67 Q85 T86 Q92 S93F44-V89 HydrophobicContact CD1-CG2 4.31Å; F44-V89 HydrophobicContact CE1-CG2 3.37Å; F44-V89 HydrophobicContact CZ-CG2 4.02Å; A46-V89 HydrophobicContact CB-CG2 3.64Å; F58-V89 HydrophobicContact CB-CG1 4.07Å; F58-V89 HydrophobicContact CB-CG2 3.89Å; F58-V89 HydrophobicContact CD1-CG1 4.14Å; F58-V89 HydrophobicContact CD1-CG2 3.88Å; F58-V89 HydrophobicContact CD2-CG1 3.32Å; F58-V89 HydrophobicContact CD2-CG2 4.42Å; F58-V89 HydrophobicContact CE1-CG1 4.45Å; F58-V89 HydrophobicContact CE2-CG1 3.67Å; F58-V89 HydrophobicContact CG-CB 4.38Å; F58-V89 HydrophobicContact CG-CG1 3.58Å; F58-V89 HydrophobicContact CG-CG2 3.81Å; F58-V89 HydrophobicContact CZ-CG1 4.24Å; M67-V89 HydrophobicContact CE-CB 3.92Å; M67-V89 HydrophobicContact CE-CG1 4.04Å; M67-V89 HydrophobicContact CE-CG2 4.1Å; Q85-V89 WeakPolarHBondContact O-CB 3Å; Q85-V89 WeakPolarHBondContact O-CG1 3.35Å; Q85-V89 PolarHBondContact O-N 3.26Å; T86-V89 WeakPolarHBondContact O-CG1 3.38Å; V89-Q92 PolarHBondContact O-N 2.86Å; V89-S93 WeakPolarHBondContact O-CB 3.49Å; V89-S93 PolarHBondContact O-N 2.89Å
90K98.3Very high98Very high82 Ų8261.8 Ų61.836%0.35731%0.311SS..Hα-helixtrans-66.5-40.6171.8-76.3-175.8-179.9-173.80112.2F58 Q65 T86 R87 N88 Q92 S93 Q94F58-K90 HydrophobicContact CE2-CG 4.18Å; F58-K90 HydrophobicContact CZ-CG 4.04Å; Q65-K90 WeakPolarHBondContact O-CE 3.46Å; Q65-K90 PolarHBondContact O-NZ 3.18Å; T86-K90 HydrophobicContact CG2-CD 4.24Å; T86-K90 WeakPolarHBondContact O-CB 3.49Å; T86-K90 VanDerWaalsContact O-CG 3.31Å; T86-K90 WeakPolarHBondContact O-CG 3.43Å; T86-K90 PolarHBondContact O-N 3.48Å; T86-K90 VanDerWaalsContact O-N 3.12Å; R87-K90 PolarHBondContact O-N 2.79Å; N88-K90 PolarHBondContact O-N 3.37Å; K90-Q92 VanDerWaalsContact C-N 3.35Å; K90-S93 WeakPolarHBondContact O-CB 3.47Å; K90-S93 PolarHBondContact O-N 2.66Å; K90-Q94 PolarHBondContact O-N 3.13Å; K90-Q94 VanDerWaalsContact O-N 3.11Å
91A98.2Very high97.9Very high57 Ų5755.6 Ų55.647%0.47129%0.292SS..Hα-helixtrans-63.9-40.617500000111.7R87 N88 Q94 T95R87-A91 PolarHBondContact O-N 3.35Å; N88-A91 PolarHBondContact O-N 2.89Å; A91-Q94 PolarHBondContact O-N 2.83Å; A91-T95 PolarHBondContact O-N 2.81Å; A91-T95 PolarHBondContact O-OG1 3.1Å
92Q98Very high97.9Very high48 Ų4857.6 Ų57.622%0.22431%0.306CS..Hα-helixtrans-62.4-43.4173.1-172.362.555.700111.3F44 N88 V89 K90 Q94 T95 D96 M119F44-Q92 HydrophobicContact CE2-CB 4.38Å; F44-Q92 HydrophobicContact CE2-CG 3.94Å; F44-Q92 HydrophobicContact CZ-CB 4.17Å; F44-Q92 HydrophobicContact CZ-CG 3.94Å; N88-Q92 PolarHBondContact O-N 2.84Å; V89-Q92 PolarHBondContact O-N 2.86Å; K90-Q92 VanDerWaalsContact C-N 3.35Å; Q92-Q94 VanDerWaalsContact C-N 3.31Å; Q92-Q94 PolarHBondContact O-N 2.93Å; Q92-T95 WeakPolarHBondContact O-CA 3.38Å; Q92-T95 WeakPolarHBondContact O-CB 3.38Å; Q92-T95 PolarHBondContact O-N 3.38Å; Q92-T95 VanDerWaalsContact O-N 3.09Å; Q92-D96 PolarHBondContact NE2-OD1 3.22Å; Q92-D96 PolarHBondContact O-N 3.09Å; Q92-M119 HydrophobicContact CG-CE 4.14Å
93S98Very high97.9Very high17 Ų1756.3 Ų56.312%0.11930%0.302CS..Hα-helixtrans-58.4-39.6176.9173.90000113.3F44 V89 K90 R97F44-S93 WeakPolarHBondContact CB-OG 3.38Å; F44-S93 VanDerWaalsContact CG-CB 3.49Å; V89-S93 WeakPolarHBondContact O-CB 3.49Å; V89-S93 PolarHBondContact O-N 2.89Å; K90-S93 WeakPolarHBondContact O-CB 3.47Å; K90-S93 PolarHBondContact O-N 2.66Å; S93-R97 WeakPolarHBondContact O-CB 3.28Å; S93-R97 PolarHBondContact O-N 3.18Å
94Q98Very high97.8Very high109 Ų10955.7 Ų55.751%0.50929%0.293SS..Hα-helixtrans-69.9-37.6174.6-63.2-53.3-48.400112.4K90 A91 Q92 R97 A98K90-Q94 PolarHBondContact O-N 3.13Å; K90-Q94 VanDerWaalsContact O-N 3.11Å; A91-Q94 PolarHBondContact O-N 2.83Å; Q92-Q94 VanDerWaalsContact C-N 3.31Å; Q92-Q94 PolarHBondContact O-N 2.93Å; Q94-R97 WeakPolarHBondContact O-CB 3.22Å; Q94-R97 PolarHBondContact O-N 3.39Å; Q94-A98 PolarHBondContact O-N 2.89Å; Q94-A98 VanDerWaalsContact O-N 3.12Å
95T97.9Very high97.8Very high66 Ų6654 Ų5441%0.40530%0.295SS..Hα-helixtrans-60.6-48.2173.8-59.60000111A91 Q92 R97 A98 N99A91-T95 PolarHBondContact O-N 2.81Å; A91-T95 PolarHBondContact O-OG1 3.1Å; Q92-T95 WeakPolarHBondContact O-CA 3.38Å; Q92-T95 WeakPolarHBondContact O-CB 3.38Å; Q92-T95 PolarHBondContact O-N 3.38Å; Q92-T95 VanDerWaalsContact O-N 3.09Å; T95-R97 VanDerWaalsContact C-N 3.33Å; T95-R97 PolarHBondContact O-N 3.33Å; T95-A98 PolarHBondContact O-N 2.92Å; T95-N99 WeakPolarHBondContact O-CB 3.48Å; T95-N99 VanDerWaalsContact O-CG 3.23Å; T95-N99 PolarHBondContact O-N 3.32Å; T95-N99 PolarHBondContact O-ND2 3.18Å
96D97.8Very high97.8Very high2 Ų255.4 Ų55.41%0.01130%0.299CS..Hα-helixtrans-63.6-38.3179-79.120.2000112.2S33 F44 Q92 A98 N99 L100S33-D96 WeakPolarHBondContact CB-OD2 3.4Å; S33-D96 WeakPolarHBondContact OG-CB 3.47Å; S33-D96 PolarHBondContact OG-OD2 3.28Å; F44-D96 HydrophobicContact CD2-CB 4.33Å; F44-D96 HydrophobicContact CE2-CB 4.43Å; F44-D96 WeakPolarHBondContact CE2-OD2 3.45Å; Q92-D96 PolarHBondContact NE2-OD1 3.22Å; Q92-D96 PolarHBondContact O-N 3.09Å; D96-A98 VanDerWaalsContact C-N 3.35Å; D96-A98 PolarHBondContact O-N 2.95Å; D96-N99 PolarHBondContact O-N 2.84Å; D96-L100 WeakPolarHBondContact O-CG 3.37Å; D96-L100 PolarHBondContact O-N 2.98Å
97R97.6Very high97.8Very high111 Ų11157.9 Ų57.942%0.41931%0.307SS..Hα-helixtrans-57.3-47.7172.8174.4-170.6168.9161.815.7111.5E41 P42 S93 Q94 T95 N99 L100E41-R97 IonicContact OE1-CZ 3.76Å; E41-R97 IonicContact OE1-NE 3.26Å; E41-R97 IonicContact OE1-NH1 3.85Å; E41-R97 PolarHBondContact OE1-NH1 2.65Å; E41-R97 IonicContact OE1-NH2 3.01Å; E41-R97 PolarHBondContact OE1-NH2 2.84Å; E41-R97 WeakPolarHBondContact OE2-CD 3.18Å; E41-R97 IonicContact OE2-CZ 3.61Å; E41-R97 IonicContact OE2-NE 2.81Å; E41-R97 PolarHBondContact OE2-NE 3.15Å; E41-R97 IonicContact OE2-NH1 3.73Å; E41-R97 PolarHBondContact OE2-NH1 3.42Å; E41-R97 VanDerWaalsContact OE2-NH1 3.13Å; E41-R97 IonicContact OE2-NH2 3.74Å; E41-R97 PolarHBondContact OE2-NH2 3.5Å; P42-R97 HydrophobicContact CG-CB 4.42Å; P42-R97 HydrophobicContact CG-CG 4.22Å; S93-R97 WeakPolarHBondContact O-CB 3.28Å; S93-R97 PolarHBondContact O-N 3.18Å; Q94-R97 WeakPolarHBondContact O-CB 3.22Å; Q94-R97 PolarHBondContact O-N 3.39Å; T95-R97 VanDerWaalsContact C-N 3.33Å; T95-R97 PolarHBondContact O-N 3.33Å; R97-N99 VanDerWaalsContact C-N 3.34Å; R97-L100 PolarHBondContact O-N 3.1Å
98A97.8Very high97.7Very high59 Ų5957.1 Ų57.149%0.48832%0.315SS..Hα-helixtrans-66.5-38.5177.600000111.7Q94 T95 D96 G101 T102Q94-A98 PolarHBondContact O-N 2.89Å; Q94-A98 VanDerWaalsContact O-N 3.12Å; T95-A98 PolarHBondContact O-N 2.92Å; D96-A98 VanDerWaalsContact C-N 3.35Å; D96-A98 PolarHBondContact O-N 2.95Å; A98-G101 PolarHBondContact O-N 3.21Å; A98-T102 PolarHBondContact O-N 2.99Å; A98-T102 PolarHBondContact O-OG1 3.41Å
99N98Very high97.7Very high59 Ų5956.1 Ų56.132%0.31631%0.308SS..Hα-helixtrans-66.2-36.9178-71.3-17.1000112.2T95 D96 R97 G101 T102 L103 I117T95-N99 WeakPolarHBondContact O-CB 3.48Å; T95-N99 VanDerWaalsContact O-CG 3.23Å; T95-N99 PolarHBondContact O-N 3.32Å; T95-N99 PolarHBondContact O-ND2 3.18Å; D96-N99 PolarHBondContact O-N 2.84Å; R97-N99 VanDerWaalsContact C-N 3.34Å; N99-G101 VanDerWaalsContact C-N 3.29Å; N99-G101 PolarHBondContact O-N 2.88Å; N99-T102 PolarHBondContact O-N 2.97Å; N99-T102 VanDerWaalsContact O-N 3.1Å; N99-L103 WeakPolarHBondContact O-CB 3.3Å; N99-L103 WeakPolarHBondContact O-CG 3.26Å; N99-L103 PolarHBondContact O-N 3.04Å; N99-I117 HydrophobicContact CB-CD1 3.62Å
100L98.1Very high97.6Very high10 Ų1059.4 Ų59.45%0.05233%0.332CS..Hα-helixtrans-57.4-42.7174.9-80.9163.5000111.5P42 D96 R97 R104 H115 I117 Y140P42-L100 HydrophobicContact CB-CD1 3.58Å; P42-L100 HydrophobicContact CG-CD1 3.63Å; D96-L100 WeakPolarHBondContact O-CG 3.37Å; D96-L100 PolarHBondContact O-N 2.98Å; R97-L100 PolarHBondContact O-N 3.1Å; L100-R104 VanDerWaalsContact O-CB 3.27Å; L100-R104 WeakPolarHBondContact O-CB 3.31Å; L100-R104 PolarHBondContact O-N 2.74Å; L100-R104 VanDerWaalsContact O-N 3.14Å; L100-H115 HydrophobicContact CD2-CB 4.06Å; L100-I117 HydrophobicContact CB-CD1 4.39Å; L100-I117 HydrophobicContact CD2-CD1 3.96Å; L100-I117 HydrophobicContact CD2-CG1 3.76Å; L100-I117 HydrophobicContact CG-CD1 3.73Å; L100-I117 HydrophobicContact CG-CG1 4.06Å; L100-Y140 HydrophobicContact CD2-CE2 4.34Å
101G96.3Very high97.3Very high37 Ų3761.9 Ų61.938%0.38134%0.344SS..Hα-helixtrans-67.5-39.3174.700000113A98 N99 G105A98-G101 PolarHBondContact O-N 3.21Å; N99-G101 VanDerWaalsContact C-N 3.29Å; N99-G101 PolarHBondContact O-N 2.88Å; G101-G105 PolarHBondContact O-N 2.92Å
102T97.8Very high97Very high57 Ų5763.1 Ų63.135%0.3536%0.355SS..Hα-helixtrans-65.7-49.1179-59.70000111.8A98 N99 G105 Y106A98-T102 PolarHBondContact O-N 2.99Å; A98-T102 PolarHBondContact O-OG1 3.41Å; N99-T102 PolarHBondContact O-N 2.97Å; N99-T102 VanDerWaalsContact O-N 3.1Å; T102-G105 WeakPolarHBondContact O-CA 3.46Å; T102-G105 PolarHBondContact O-N 3.27Å; T102-G105 VanDerWaalsContact O-N 3.15Å; T102-Y106 HydrophobicContact CG2-CD1 4.42Å; T102-Y106 HydrophobicContact CG2-CD2 4.45Å; T102-Y106 HydrophobicContact CG2-CE1 3.81Å; T102-Y106 HydrophobicContact CG2-CE2 3.85Å; T102-Y106 VanDerWaalsContact CG2-CZ 3.49Å; T102-Y106 PolarHBondContact O-N 3.27Å
103L98.1Very high96.8Very high11 Ų1162 Ų626%0.05836%0.357CS..Hα-helixtrans-64-44.1179.9-68.2175.9000111.1N99 G105 Y106 Y107 I117 Y140 Y145N99-L103 WeakPolarHBondContact O-CB 3.3Å; N99-L103 WeakPolarHBondContact O-CG 3.26Å; N99-L103 PolarHBondContact O-N 3.04Å; L103-G105 PolarHBondContact O-N 2.71Å; L103-Y106 HydrophobicContact CD2-CD2 4.21Å; L103-Y106 PolarHBondContact O-N 3.41Å; L103-Y107 HydrophobicContact CD2-CE2 4.46Å; L103-Y107 VanDerWaalsContact O-CD2 3.24Å; L103-Y107 WeakPolarHBondContact O-CD2 3.33Å; L103-Y107 PolarHBondContact O-N 2.86Å; L103-I117 HydrophobicContact CD1-CD1 3.56Å; L103-I117 HydrophobicContact CD1-CG1 3.7Å; L103-Y140 HydrophobicContact CB-CD1 4.39Å; L103-Y140 HydrophobicContact CB-CD2 4.19Å; L103-Y140 HydrophobicContact CB-CE1 4.03Å; L103-Y140 HydrophobicContact CB-CE2 3.82Å; L103-Y140 HydrophobicContact CB-CG 4.45Å; L103-Y140 HydrophobicContact CD1-CD2 3.45Å; L103-Y140 VanDerWaalsContact CD1-CD2 3.45Å; L103-Y140 HydrophobicContact CD1-CE2 3.84Å; L103-Y140 HydrophobicContact CD1-CG 3.83Å; L103-Y140 HydrophobicContact CG-CD2 4.44Å; L103-Y140 HydrophobicContact CG-CE2 4.5Å; L103-Y145 HydrophobicContact CD2-CD2 4.34Å; L103-Y145 HydrophobicContact CD2-CE1 3.83Å; L103-Y145 HydrophobicContact CD2-CE2 3.58Å; L103-Y145 VanDerWaalsContact CD2-OH 3.28Å; L103-Y145 WeakPolarHBondContact CD2-OH 3.45Å
104R97.3Very high96.8Very high72 Ų7264.7 Ų64.727%0.27238%0.375SS..Hα-helixtrans-52.3-42.3172.9-174.7-170.768.3176.811.5111.7L100 N108 Q109 E111L100-R104 VanDerWaalsContact O-CB 3.27Å; L100-R104 WeakPolarHBondContact O-CB 3.31Å; L100-R104 PolarHBondContact O-N 2.74Å; L100-R104 VanDerWaalsContact O-N 3.14Å; R104-N108 PolarHBondContact O-N 3.38Å; R104-N108 VanDerWaalsContact O-N 3.14Å; R104-Q109 HydrophobicContact CG-CB 3.83Å; R104-Q109 WeakPolarHBondContact CG-O 3.13Å; R104-Q109 PolarHBondContact O-N 2.69Å; R104-E111 IonicContact CZ-OE1 3.31Å; R104-E111 IonicContact NH1-OE1 3.45Å; R104-E111 PolarHBondContact NH1-OE1 3.36Å; R104-E111 IonicContact NH2-OE1 3.98Å; R104-E111 PolarHBondContact NH2-OE1 3Å
105G97.3Very high96.8Very high42 Ų4260.3 Ų60.343%0.43336%0.355SS..Hα-helixtrans-64.9-46.5175.100000113.2G101 T102 L103 Y107 N108G101-G105 PolarHBondContact O-N 2.92Å; T102-G105 WeakPolarHBondContact O-CA 3.46Å; T102-G105 PolarHBondContact O-N 3.27Å; T102-G105 VanDerWaalsContact O-N 3.15Å; L103-G105 PolarHBondContact O-N 2.71Å; G105-Y107 VanDerWaalsContact C-N 3.26Å; G105-Y107 PolarHBondContact O-N 3.12Å; G105-N108 PolarHBondContact O-N 3.5Å; G105-N108 VanDerWaalsContact O-N 3.16Å; G105-N108 PolarHBondContact O-OD1 3.14Å
106Y98Very high96.9Very high55 Ų5558.8 Ų58.822%0.21635%0.345CS..Hα-helixtrans-60.3-36.4178.3-67.3-10.1000113T102 L103 A161 I164 K168T102-Y106 HydrophobicContact CG2-CD1 4.42Å; T102-Y106 HydrophobicContact CG2-CD2 4.45Å; T102-Y106 HydrophobicContact CG2-CE1 3.81Å; T102-Y106 HydrophobicContact CG2-CE2 3.85Å; T102-Y106 VanDerWaalsContact CG2-CZ 3.49Å; T102-Y106 PolarHBondContact O-N 3.27Å; L103-Y106 HydrophobicContact CD2-CD2 4.21Å; L103-Y106 PolarHBondContact O-N 3.41Å; Y106-A161 HydrophobicContact CD2-CB 4.45Å; Y106-I164 HydrophobicContact CD1-CD1 4.25Å; Y106-I164 HydrophobicContact CD2-CD1 4.47Å; Y106-I164 HydrophobicContact CE1-CD1 4.41Å; Y106-I164 HydrophobicContact CE1-CG2 4.14Å; Y106-I164 HydrophobicContact CE2-CB 4.12Å; Y106-I164 HydrophobicContact CE2-CG2 4.05Å; Y106-I164 HydrophobicContact CG-CD1 4.29Å; Y106-I164 WeakPolarHBondContact OH-CG2 3.43Å; Y106-K168 PolarHBondContact OH-NZ 3.4Å
107Y97.9Very high96.9Very high65 Ų6559 Ų5926%0.25535%0.346SS..THydrogen-bonded Turntrans-91.54179.8-69.1-72.3000113.9L103 G105 Q109 Y140 Y145 D159 A161L103-Y107 HydrophobicContact CD2-CE2 4.46Å; L103-Y107 VanDerWaalsContact O-CD2 3.24Å; L103-Y107 WeakPolarHBondContact O-CD2 3.33Å; L103-Y107 PolarHBondContact O-N 2.86Å; G105-Y107 VanDerWaalsContact C-N 3.26Å; G105-Y107 PolarHBondContact O-N 3.12Å; Y107-Q109 PolarHBondContact O-N 3.5Å; Y107-Y140 AromaticContact CD2-CD1 3.74Å; Y107-Y140 HydrophobicContact CD2-CD1 3.74Å; Y107-Y140 AromaticContact CD2-CE1 3.51Å; Y107-Y140 HydrophobicContact CD2-CE1 3.51Å; Y107-Y140 AromaticContact CE2-CD1 3.52Å; Y107-Y140 HydrophobicContact CE2-CD1 3.52Å; Y107-Y140 AromaticContact CE2-CE1 3.81Å; Y107-Y140 HydrophobicContact CE2-CE1 3.81Å; Y107-Y140 HydrophobicContact CG-CE1 4.41Å; Y107-Y145 HydrophobicContact CE2-CD2 4.45Å; Y107-Y145 HydrophobicContact CE2-CE2 4.16Å; Y107-Y145 WeakPolarHBondContact OH-CD2 3.38Å; Y107-Y145 WeakPolarHBondContact OH-CE2 3.38Å; Y107-D159 WeakPolarHBondContact CE1-OD2 3.21Å; Y107-D159 VanDerWaalsContact CZ-OD2 3.31Å; Y107-D159 VanDerWaalsContact OH-CG 3.23Å; Y107-D159 PolarHBondContact OH-OD1 2.99Å; Y107-D159 VanDerWaalsContact OH-OD1 3.13Å; Y107-D159 PolarHBondContact OH-OD2 2.95Å; Y107-A161 HydrophobicContact CD1-CB 4.2Å; Y107-A161 HydrophobicContact CD2-CB 4.47Å; Y107-A161 HydrophobicContact CE1-CB 3.62Å; Y107-A161 HydrophobicContact CE2-CB 3.92Å; Y107-A161 VanDerWaalsContact CZ-CB 3.47Å
108N96.9Very high97Very high150 Ų15057.5 Ų57.580%0.80234%0.344SS*.THydrogen-bonded Turntrans51.840.7-177.5-58.4-56000113.4R104 G105R104-N108 PolarHBondContact O-N 3.38Å; R104-N108 VanDerWaalsContact O-N 3.14Å; G105-N108 PolarHBondContact O-N 3.5Å; G105-N108 VanDerWaalsContact O-N 3.16Å; G105-N108 PolarHBondContact O-OD1 3.14Å
109Q97.3Very high97Very high60 Ų6055 Ų5528%0.2832%0.323SS..  trans-88.6153.4-176.3-70.6166-35.300112.2R104 Y107 H115 Y140 D141R104-Q109 HydrophobicContact CG-CB 3.83Å; R104-Q109 WeakPolarHBondContact CG-O 3.13Å; R104-Q109 PolarHBondContact O-N 2.69Å; Y107-Q109 PolarHBondContact O-N 3.5Å; Q109-H115 PolarHBondContact NE2-CE1 2.92Å; Q109-H115 PolarHBondContact OE1-CE1 3.01Å; Q109-H115 VanDerWaalsContact OE1-CE1 3.23Å; Q109-Y140 PolarHBondContact OE1-OH 3.37Å; Q109-D141 PolarHBondContact NE2-OD2 3.41Å
110S95.3Very high97Very high79 Ų7953.8 Ų53.855%0.55232%0.315SS*.  trans-67.8147.1179.7174.90000112.6A112 G113S110-A112 PolarHBondContact O-N 3.48Å; S110-A112 PolarHBondContact OG-N 2.88Å; S110-G113 PolarHBondContact O-N 2.7Å
111E91.8Very high97Very high133 Ų13355.5 Ų55.562%0.62132%0.322SS*.THydrogen-bonded Turntrans-68.3-20.2174.9-53.6-154.2126.200113.8P37 R104 G113P37-E111 WeakPolarHBondContact CB-O 3.38Å; P37-E111 VanDerWaalsContact CG-O 3.27Å; P37-E111 WeakPolarHBondContact CG-O 3.3Å; R104-E111 IonicContact CZ-OE1 3.31Å; R104-E111 IonicContact NH1-OE1 3.45Å; R104-E111 PolarHBondContact NH1-OE1 3.36Å; R104-E111 IonicContact NH2-OE1 3.98Å; R104-E111 PolarHBondContact NH2-OE1 3Å; E111-G113 VanDerWaalsContact C-N 3.28Å
112A92.9Very high97.2Very high84 Ų8453.8 Ų53.869%0.69430%0.303SS*.THydrogen-bonded Turntrans-78.2-14.2178.100000112.9S110S110-A112 PolarHBondContact O-N 3.48Å; S110-A112 PolarHBondContact OG-N 2.88Å
113G93.8Very high97.2Very high25 Ų2551 Ų5126%0.25829%0.287SS..SBendtrans-75.3135.4-179.600000112.8P37 S110 E111 H115P37-G113 WeakPolarHBondContact CG-O 3.38Å; S110-G113 PolarHBondContact O-N 2.7Å; E111-G113 VanDerWaalsContact C-N 3.28Å; G113-H115 PolarHBondContact O-CD2 3.45Å; G113-H115 VanDerWaalsContact O-CD2 3.25Å
114S97.4Very high97.2Very high73 Ų7352.3 Ų52.351%0.5129%0.292SS..  trans-82.5134.8164.7179.10000108.8S35S35-S114 WeakPolarHBondContact O-CB 3.47Å; S35-S114 PolarHBondContact O-OG 3.13Å
115H98.3Very high97.1Very high16 Ų1648.9 Ų48.97%0.07428%0.279CS..  trans-133152.5-175.5-65-72.5000110.4V34 S35 L100 Q109 G113 Y140 D141V34-H115 WeakPolarHBondContact CA-O 3.33Å; S35-H115 PolarHBondContact N-O 2.85Å; S35-H115 PolarHBondContact OG-N 3.23Å; S35-H115 PolarHBondContact OG-O 3.38Å; L100-H115 HydrophobicContact CD2-CB 4.06Å; Q109-H115 PolarHBondContact NE2-CE1 2.92Å; Q109-H115 PolarHBondContact OE1-CE1 3.01Å; Q109-H115 VanDerWaalsContact OE1-CE1 3.23Å; G113-H115 PolarHBondContact O-CD2 3.45Å; G113-H115 VanDerWaalsContact O-CD2 3.25Å; H115-Y140 HydrophobicContact CB-CE2 3.87Å; H115-Y140 WeakPolarHBondContact CB-OH 3.47Å; H115-Y140 VanDerWaalsContact CG-OH 3.23Å; H115-Y140 AromaticContact ND1-CZ 3.93Å; H115-Y140 PolarHBondContact ND1-OH 2.87Å; H115-D141 WeakPolarHBondContact CA-OD1 3.49Å; H115-D141 WeakPolarHBondContact CB-OD1 3.49Å; H115-D141 IonicContact CE1-OD2 2.72Å; H115-D141 IonicContact CG-OD1 3.42Å; H115-D141 IonicContact CG-OD2 2.74Å; H115-D141 IonicContact ND1-OD1 3.38Å; H115-D141 IonicContact ND1-OD2 3.67Å; H115-D141 PolarHBondContact ND1-OD2 3.48Å
116T98.7Very high97Very high34 Ų3447.3 Ų47.321%0.20926%0.263CS..EExtended strand (participates in β ladder)trans-126.3129-175.1-55.90000111T32 S33 V34 Q118 Y140 D141T32-T116 HydrophobicContact CG2-CG2 3.93Å; S33-T116 CarbonylContact O-C 3.52Å; S33-T116 VanDerWaalsContact O-CA 3.3Å; S33-T116 WeakPolarHBondContact O-CA 3.43Å; V34-T116 HydrophobicContact CG2-CG2 4.12Å; T116-Q118 HydrophobicContact CG2-CG 3.97Å; T116-Y140 CarbonylContact O-C 3.54Å; T116-Y140 WeakPolarHBondContact O-CA 3.23Å; T116-Y140 VanDerWaalsContact O-CD2 3.24Å; T116-Y140 WeakPolarHBondContact O-CD2 3.35Å; T116-D141 PolarHBondContact N-OD1 2.9Å; T116-D141 PolarHBondContact O-N 3.41Å
117I98.7Very high96.6Very high7 Ų749.5 Ų49.54%0.03629%0.287CS..EExtended strand (participates in β ladder)trans-105.3132.7163.3-64.9174.3000107.8T32 S33 N99 L100 L103 A139 Y140T32-I117 WeakPolarHBondContact CA-O 3.31Å; S33-I117 PolarHBondContact N-O 3.4Å; S33-I117 PolarHBondContact O-N 3.26Å; N99-I117 HydrophobicContact CB-CD1 3.62Å; L100-I117 HydrophobicContact CB-CD1 4.39Å; L100-I117 HydrophobicContact CD2-CD1 3.96Å; L100-I117 HydrophobicContact CD2-CG1 3.76Å; L100-I117 HydrophobicContact CG-CD1 3.73Å; L100-I117 HydrophobicContact CG-CG1 4.06Å; L103-I117 HydrophobicContact CD1-CD1 3.56Å; L103-I117 HydrophobicContact CD1-CG1 3.7Å; I117-A139 WeakPolarHBondContact CA-O 3.45Å; I117-Y140 HydrophobicContact CG1-CD2 3.82Å; I117-Y140 HydrophobicContact CG1-CE2 4.22Å
118Q98.8Very high96.2Very high80 Ų8050.5 Ų50.537%0.37430%0.296SS..EExtended strand (participates in β ladder)trans-122.8147.3171.3-70.7170.2-87.600109.6T31 T32 T116 D138 A139T31-Q118 WeakPolarHBondContact O-CA 3.42Å; T32-Q118 HydrophobicContact CG2-CG 4Å; T116-Q118 HydrophobicContact CG2-CG 3.97Å; Q118-D138 CarbonylContact O-C 3.56Å; Q118-D138 WeakPolarHBondContact O-CA 3.28Å; Q118-A139 HydrophobicContact CB-CB 4.29Å; Q118-A139 PolarHBondContact N-O 2.8Å; Q118-A139 PolarHBondContact O-N 2.9Å
119M98.5Very high95.9Very high6 Ų644.1 Ų44.13%0.0327%0.265CS..EExtended strand (participates in β ladder)trans-146.6130.5-176.9175.2-169.7101.800109.4F30 T31 Q92 Y121 R136 Q137F30-M119 CarbonylContact C-O 3.54Å; F30-M119 WeakPolarHBondContact CA-O 3.41Å; T31-M119 HydrophobicContact CG2-CE 3.73Å; T31-M119 PolarHBondContact N-O 3.04Å; T31-M119 PolarHBondContact O-N 3.28Å; T31-M119 WeakPolarHBondContact OG1-CB 3.34Å; T31-M119 WeakPolarHBondContact OG1-CE 3.5Å; Q92-M119 HydrophobicContact CG-CE 4.14Å; M119-Y121 HydrophobicContact CE-CD1 3.54Å; M119-Y121 HydrophobicContact CE-CE1 3.37Å; M119-Y121 HydrophobicContact CG-CD1 4.48Å; M119-R136 VanDerWaalsContact CG-NH2 3.35Å; M119-R136 PolarHBondContact SD-NH1 3.03Å; M119-R136 PolarHBondContact SD-NH2 3.45Å; M119-Q137 CarbonylContact C-O 3.56Å; M119-Q137 WeakPolarHBondContact CA-O 3.4Å
120M98.6Very high95.8Very high33 Ų3349.1 Ų49.116%0.16328%0.282CS..EExtended strand (participates in β ladder)trans-122.9130.4174.3-177.4-81.3-68.600109Y29 F30 Y135 R136 Q137Y29-M120 WeakPolarHBondContact O-CA 3.42Å; F30-M120 HydrophobicContact CD1-CB 3.9Å; F30-M120 HydrophobicContact CD1-CG 3.66Å; F30-M120 HydrophobicContact CE1-CB 4.04Å; F30-M120 HydrophobicContact CE1-CG 3.36Å; F30-M120 HydrophobicContact CG-CG 4.49Å; F30-M120 HydrophobicContact CZ-CG 3.98Å; M120-Y135 HydrophobicContact CE-CD1 4.41Å; M120-Y135 HydrophobicContact CE-CG 4.36Å; M120-Y135 HydrophobicContact SD-CG 4.48Å; M120-R136 CarbonylContact O-C 3.6Å; M120-R136 WeakPolarHBondContact O-CA 3.46Å; M120-Q137 HydrophobicContact CE-CG 4.3Å; M120-Q137 PolarHBondContact N-O 2.87Å; M120-Q137 PolarHBondContact O-N 2.83Å
121Y98.5Very high96Very high47 Ų4748.2 Ų48.218%0.18427%0.268CS..EExtended strand (participates in β ladder)trans-146.5153.717369.3-77.5000111.1Y29 M119 Y135 Y181Y29-Y121 VanDerWaalsContact CB-CE1 3.4Å; Y29-Y121 VanDerWaalsContact CB-CZ 3.5Å; Y29-Y121 AromaticContact CD2-CE2 3.87Å; Y29-Y121 HydrophobicContact CD2-CE2 3.87Å; Y29-Y121 AromaticContact CD2-CZ 3.9Å; Y29-Y121 HydrophobicContact CG-CE1 4.24Å; Y29-Y121 HydrophobicContact CG-CE2 4.26Å; Y29-Y121 AromaticContact CG-CZ 3.82Å; Y29-Y121 PolarHBondContact N-O 2.93Å; Y29-Y121 PolarHBondContact O-N 2.82Å; M119-Y121 HydrophobicContact CE-CD1 3.54Å; M119-Y121 HydrophobicContact CE-CE1 3.37Å; M119-Y121 HydrophobicContact CG-CD1 4.48Å; Y121-Y135 CarbonylContact C-O 3.55Å; Y121-Y135 WeakPolarHBondContact CA-O 3.39Å; Y121-Y135 WeakPolarHBondContact CB-O 3.16Å; Y121-Y181 AromaticContact CD2-CE1 3.83Å; Y121-Y181 HydrophobicContact CD2-CE1 3.83Å; Y121-Y181 AromaticContact CE2-CE1 3.83Å; Y121-Y181 HydrophobicContact CE2-CE1 3.83Å
122G98.4Very high96.2Very high0 Ų046.8 Ų46.80%026%0.264CS..EExtended strand (participates in β ladder)trans168174.2-173.400000113.9M27 G134 Y135 L182M27-G122 CarbonylContact O-C 3.57Å; M27-G122 WeakPolarHBondContact O-CA 3.41Å; G122-G134 CarbonylContact O-C 3.47Å; G122-G134 WeakPolarHBondContact O-CA 3.45Å; G122-Y135 PolarHBondContact N-O 3.43Å; G122-Y135 PolarHBondContact O-N 2.93Å; G122-L182 WeakPolarHBondContact O-CD2 2.99Å
123C98.5Very high96.3Very high0 Ų047 Ų470%025%0.247CC..EExtended strand (participates in β ladder)trans-127.8156.1178.854.20000110.5S26 M27 F131 R133 C186 V187S26-C123 WeakPolarHBondContact CA-O 3.22Å; M27-C123 PolarHBondContact N-O 2.98Å; M27-C123 PolarHBondContact O-N 2.73Å; C123-F131 HydrophobicContact CB-CD2 4.37Å; C123-F131 HydrophobicContact CB-CE2 4.1Å; C123-R133 CarbonylContact C-O 3.56Å; C123-R133 WeakPolarHBondContact CA-O 3.45Å; C123-C186 HydrophobicContact CB-CB 3.82Å; C123-C186 WeakPolarHBondContact CB-SG 3.49Å; C123-C186 PolarHBondContact N-SG 2.7Å; C123-C186 WeakPolarHBondContact SG-CB 3.35Å; C123-C186 PolarHBondContact SG-O 3.13Å; C123-C186 VanDerWaalsContact SG-O 3.41Å; C123-C186 CovalentContact SG-SG 2.04Å; C123-C186 PolarHBondContact SG-SG 2.87Å; C123-V187 HydrophobicContact CB-CG2 4.4Å
124H97.4Very high96.5Very high38 Ų3846 Ų4618%0.17624%0.237CC..EExtended strand (participates in β ladder)trans-125136.2176.4-172.572.4000108.9S24 H25 L132 R133 Y135S24-H124 PolarHBondContact OG-CE1 3.04Å; H25-H124 CarbonylContact O-C 3.53Å; H25-H124 WeakPolarHBondContact O-CA 3.33Å; H25-H124 PolarHBondContact O-ND1 2.91Å; H25-H124 VanDerWaalsContact O-ND1 3.09Å; H124-L132 PolarHBondContact O-N 3.13Å; H124-R133 HydrophobicContact CB-CB 4.4Å; H124-R133 PolarHBondContact N-O 2.87Å; H124-R133 PolarHBondContact O-N 2.93Å; H124-Y135 HydrophobicContact CB-CE2 4.12Å
125V96.7Very high96.4Very high0 Ų044.5 Ų44.50%022%0.221CC..EExtended strand (participates in β ladder)trans-125.1146.9-179.5-60.90000110.4S24 H25 R130 V187 L190S24-V125 WeakPolarHBondContact CA-O 3.34Å; H25-V125 HydrophobicContact CB-CG2 3.99Å; H25-V125 PolarHBondContact N-O 2.84Å; H25-V125 PolarHBondContact O-N 2.81Å; V125-R130 CarbonylContact C-O 3.59Å; V125-R130 WeakPolarHBondContact CA-O 3.32Å; V125-R130 WeakPolarHBondContact CB-O 3.34Å; V125-V187 HydrophobicContact CG1-CB 4.45Å; V125-V187 HydrophobicContact CG1-CG1 3.95Å; V125-V187 HydrophobicContact CG1-CG2 4.07Å; V125-L190 HydrophobicContact CB-CD2 4.37Å; V125-L190 HydrophobicContact CG1-CD2 3.96Å; V125-L190 HydrophobicContact CG2-CD2 3.62Å; V125-L190 HydrophobicContact CG2-CG 4.23Å
126G94.1Very high96.4Very high9 Ų944.6 Ų44.69%0.09322%0.22CC..  trans-75.1-179.8173.100000111.9D128 G129 R130G126-D128 PolarHBondContact O-N 2.91Å; G126-G129 WeakPolarHBondContact O-CA 3Å; G126-G129 PolarHBondContact O-N 2.83Å; G126-R130 PolarHBondContact N-O 2.99Å
127S90Very high96.4Very high101 Ų10146.5 Ų46.571%0.70623%0.227SC*.THydrogen-bonded Turntrans-65-21.1177.1530000114.7G23 G129G23-S127 WeakPolarHBondContact O-CA 3.34Å; G23-S127 WeakPolarHBondContact O-CB 3.4Å; G23-S127 PolarHBondContact O-N 2.84Å; S127-G129 PolarHBondContact O-N 3.46Å
128D90Very high96.4Very high86 Ų8647 Ų4746%0.4623%0.229SC..THydrogen-bonded Turntrans-84.44.8169.660.514.6000113.2G126 R130G126-D128 PolarHBondContact O-N 2.91Å; D128-R130 PolarHBondContact O-N 2.82Å; D128-R130 VanDerWaalsContact OD1-CB 3.26Å; D128-R130 WeakPolarHBondContact OD1-CB 3.38Å; D128-R130 PolarHBondContact OD1-N 3.29Å; D128-R130 IonicContact OD1-NE 3.28Å; D128-R130 IonicContact OD2-CZ 3.07Å; D128-R130 IonicContact OD2-NE 2.78Å; D128-R130 PolarHBondContact OD2-NE 3.09Å; D128-R130 IonicContact OD2-NH2 2.61Å; D128-R130 PolarHBondContact OD2-NH2 2.93Å
129G91.2Very high96.4Very high15 Ų1544 Ų4416%0.15522%0.219CC..  trans71.64.5-177.500000114.3G126 S127 R191G126-G129 WeakPolarHBondContact O-CA 3Å; G126-G129 PolarHBondContact O-N 2.83Å; S127-G129 PolarHBondContact O-N 3.46Å; G129-R191 PolarHBondContact O-NE 3.18Å; G129-R191 PolarHBondContact O-NH2 3.24Å
130R95.3Very high96.4Very high166 Ų16644.3 Ų44.363%0.62622%0.219SC*.  trans-75.8146.8179.1-67.1-170.9-70.1178.1-5.6111.3V125 G126 D128 L132V125-R130 CarbonylContact C-O 3.59Å; V125-R130 WeakPolarHBondContact CA-O 3.32Å; V125-R130 WeakPolarHBondContact CB-O 3.34Å; G126-R130 PolarHBondContact N-O 2.99Å; D128-R130 PolarHBondContact O-N 2.82Å; D128-R130 VanDerWaalsContact OD1-CB 3.26Å; D128-R130 WeakPolarHBondContact OD1-CB 3.38Å; D128-R130 PolarHBondContact OD1-N 3.29Å; D128-R130 IonicContact OD1-NE 3.28Å; D128-R130 IonicContact OD2-CZ 3.07Å; D128-R130 IonicContact OD2-NE 2.78Å; D128-R130 PolarHBondContact OD2-NE 3.09Å; D128-R130 IonicContact OD2-NH2 2.61Å; D128-R130 PolarHBondContact OD2-NH2 2.93Å; R130-L132 PolarHBondContact O-N 3.32Å
131F97.4Very high96.4Very high59 Ų5945.6 Ų45.626%0.25923%0.227SC..EExtended strand (participates in β ladder)trans-57.4128.5175.4-178.9-101.4000111C123 R133 L152 L182 E183 V187C123-F131 HydrophobicContact CB-CD2 4.37Å; C123-F131 HydrophobicContact CB-CE2 4.1Å; F131-R133 VanDerWaalsContact CE2-C 3.44Å; F131-R133 WeakPolarHBondContact CE2-O 3.34Å; F131-L152 HydrophobicContact CE1-CD1 3.95Å; F131-L152 HydrophobicContact CZ-CD1 3.68Å; F131-L182 WeakPolarHBondContact CE2-O 3.31Å; F131-E183 HydrophobicContact CD1-CG 4.16Å; F131-E183 HydrophobicContact CE1-CG 3.89Å; F131-E183 HydrophobicContact CE2-CG 4.42Å; F131-E183 HydrophobicContact CZ-CG 4.01Å; F131-V187 HydrophobicContact CB-CG2 4.04Å; F131-V187 HydrophobicContact CD2-CG2 3.61Å; F131-V187 HydrophobicContact CG-CG2 4.29Å
132L96.4Very high96.4Very high103 Ų10346.1 Ų46.154%0.53925%0.247SC..EExtended strand (participates in β ladder)trans-109-47.3174.4-69.3-177.7000111.5H124 R130H124-L132 PolarHBondContact O-N 3.13Å; R130-L132 PolarHBondContact O-N 3.32Å
133R96.4Very high96.4Very high89 Ų8953.8 Ų53.834%0.33628%0.28SS..EExtended strand (participates in β ladder)trans-156.8147.7-173.3-175.9166.8171.6157.49.2111.9C123 H124 F131 Y135 E150C123-R133 CarbonylContact C-O 3.56Å; C123-R133 WeakPolarHBondContact CA-O 3.45Å; H124-R133 HydrophobicContact CB-CB 4.4Å; H124-R133 PolarHBondContact N-O 2.87Å; H124-R133 PolarHBondContact O-N 2.93Å; F131-R133 VanDerWaalsContact CE2-C 3.44Å; F131-R133 WeakPolarHBondContact CE2-O 3.34Å; R133-Y135 HydrophobicContact CB-CE2 4.36Å; R133-Y135 WeakPolarHBondContact CD-OH 3.32Å; R133-Y135 HydrophobicContact CG-CE1 4.12Å; R133-Y135 HydrophobicContact CG-CE2 4.02Å; R133-E150 VanDerWaalsContact CZ-CD 3.49Å; R133-E150 IonicContact CZ-OE1 2.7Å; R133-E150 IonicContact NE-OE1 3.53Å; R133-E150 IonicContact NH1-OE1 3.09Å; R133-E150 PolarHBondContact NH1-OE1 3Å; R133-E150 VanDerWaalsContact NH2-CG 3.34Å; R133-E150 IonicContact NH2-OE1 3.87Å; R133-E150 PolarHBondContact NH2-OE1 3.33Å
134G97.4Very high96.4Very high5 Ų559.9 Ų59.95%0.05231%0.313CS..EExtended strand (participates in β ladder)trans-116.6154.917200000111G122G122-G134 CarbonylContact O-C 3.47Å; G122-G134 WeakPolarHBondContact O-CA 3.45Å
135Y95.8Very high96.4Very high41 Ų4158.6 Ų58.616%0.16131%0.306CS..EExtended strand (participates in β ladder)trans-134138.7179.5-52.2-93.5000109.5M120 Y121 G122 H124 R133M120-Y135 HydrophobicContact CE-CD1 4.41Å; M120-Y135 HydrophobicContact CE-CG 4.36Å; M120-Y135 HydrophobicContact SD-CG 4.48Å; Y121-Y135 CarbonylContact C-O 3.55Å; Y121-Y135 WeakPolarHBondContact CA-O 3.39Å; Y121-Y135 WeakPolarHBondContact CB-O 3.16Å; G122-Y135 PolarHBondContact N-O 3.43Å; G122-Y135 PolarHBondContact O-N 2.93Å; H124-Y135 HydrophobicContact CB-CE2 4.12Å; R133-Y135 HydrophobicContact CB-CE2 4.36Å; R133-Y135 WeakPolarHBondContact CD-OH 3.32Å; R133-Y135 HydrophobicContact CG-CE1 4.12Å; R133-Y135 HydrophobicContact CG-CE2 4.02Å
136R98Very high96.5Very high18 Ų1858.7 Ų58.77%0.06831%0.307CS..EExtended strand (participates in β ladder)trans-151.3115.5163.1170.962.9-168.7-149.22.3107.8M119 M120 D138 L148 W155M119-R136 VanDerWaalsContact CG-NH2 3.35Å; M119-R136 PolarHBondContact SD-NH1 3.03Å; M119-R136 PolarHBondContact SD-NH2 3.45Å; M120-R136 CarbonylContact O-C 3.6Å; M120-R136 WeakPolarHBondContact O-CA 3.46Å; R136-D138 IonicContact CZ-OD1 3.54Å; R136-D138 VanDerWaalsContact CZ-OD1 3.26Å; R136-D138 IonicContact CZ-OD2 3.11Å; R136-D138 IonicContact NE-OD1 3.79Å; R136-D138 PolarHBondContact NE-OD1 3.27Å; R136-D138 IonicContact NE-OD2 3.72Å; R136-D138 IonicContact NH2-OD1 3.32Å; R136-D138 PolarHBondContact NH2-OD1 3.37Å; R136-D138 VanDerWaalsContact NH2-OD1 3.12Å; R136-D138 IonicContact NH2-OD2 3.47Å; R136-D138 PolarHBondContact NH2-OD2 3.38Å; R136-L148 HydrophobicContact CB-CB 3.85Å; R136-L148 HydrophobicContact CB-CD2 4.13Å; R136-L148 HydrophobicContact CG-CB 4.47Å; R136-L148 PolarHBondContact O-N 3.49Å; R136-W155 HydrophobicContact CG-CH2 4.08Å; R136-W155 HydrophobicContact CG-CZ3 4.1Å
137Q98.3Very high96.7Very high74 Ų7459.6 Ų59.635%0.34631%0.313SS..EExtended strand (participates in β ladder)trans-142.7135.4-176.2-54-179.712.600109.5M119 M120 A147M119-Q137 CarbonylContact C-O 3.56Å; M119-Q137 WeakPolarHBondContact CA-O 3.4Å; M120-Q137 HydrophobicContact CE-CG 4.3Å; M120-Q137 PolarHBondContact N-O 2.87Å; M120-Q137 PolarHBondContact O-N 2.83Å; Q137-A147 HydrophobicContact CB-CB 4.41Å; Q137-A147 HydrophobicContact CG-CB 3.96Å
138D98.6Very high97.2Very high17 Ų1755.3 Ų55.39%0.09128%0.283CS..EExtended strand (participates in β ladder)trans-123.5139.3-178.4-59.730.8000108.1Q118 R136 Y145 I146Q118-D138 CarbonylContact O-C 3.56Å; Q118-D138 WeakPolarHBondContact O-CA 3.28Å; R136-D138 IonicContact CZ-OD1 3.54Å; R136-D138 VanDerWaalsContact CZ-OD1 3.26Å; R136-D138 IonicContact CZ-OD2 3.11Å; R136-D138 IonicContact NE-OD1 3.79Å; R136-D138 PolarHBondContact NE-OD1 3.27Å; R136-D138 IonicContact NE-OD2 3.72Å; R136-D138 IonicContact NH2-OD1 3.32Å; R136-D138 PolarHBondContact NH2-OD1 3.37Å; R136-D138 VanDerWaalsContact NH2-OD1 3.12Å; R136-D138 IonicContact NH2-OD2 3.47Å; R136-D138 PolarHBondContact NH2-OD2 3.38Å; D138-Y145 WeakPolarHBondContact O-CA 3.32Å; D138-Y145 VanDerWaalsContact O-CB 3.32Å; D138-Y145 WeakPolarHBondContact O-CB 3.4Å; D138-Y145 PolarHBondContact O-N 3.13Å; D138-I146 HydrophobicContact CB-CG2 4.08Å; D138-I146 PolarHBondContact N-O 3.22Å; D138-I146 PolarHBondContact O-N 2.89Å; D138-I146 VanDerWaalsContact O-N 3.13Å
139A98.8Very high97.6Very high18 Ų1853.3 Ų53.315%0.14927%0.272CS..EExtended strand (participates in β ladder)trans-128.8148.4179.800000110.5I117 Q118 K143I117-A139 WeakPolarHBondContact CA-O 3.45Å; Q118-A139 HydrophobicContact CB-CB 4.29Å; Q118-A139 PolarHBondContact N-O 2.8Å; Q118-A139 PolarHBondContact O-N 2.9Å; A139-K143 CarbonylContact C-O 3.6Å; A139-K143 WeakPolarHBondContact CA-O 3.34Å; A139-K143 VanDerWaalsContact CB-O 3.24Å; A139-K143 WeakPolarHBondContact CB-O 3.33Å
140Y98.8Very high97.8Very high11 Ų1159 Ų594%0.04330%0.295CS..EExtended strand (participates in β ladder)trans-128.4127.9178.8-173.7-120.6000110.6L100 L103 Y107 Q109 H115 T116 I117 G142 K143L100-Y140 HydrophobicContact CD2-CE2 4.34Å; L103-Y140 HydrophobicContact CB-CD1 4.39Å; L103-Y140 HydrophobicContact CB-CD2 4.19Å; L103-Y140 HydrophobicContact CB-CE1 4.03Å; L103-Y140 HydrophobicContact CB-CE2 3.82Å; L103-Y140 HydrophobicContact CB-CG 4.45Å; L103-Y140 HydrophobicContact CD1-CD2 3.45Å; L103-Y140 VanDerWaalsContact CD1-CD2 3.45Å; L103-Y140 HydrophobicContact CD1-CE2 3.84Å; L103-Y140 HydrophobicContact CD1-CG 3.83Å; L103-Y140 HydrophobicContact CG-CD2 4.44Å; L103-Y140 HydrophobicContact CG-CE2 4.5Å; Y107-Y140 AromaticContact CD2-CD1 3.74Å; Y107-Y140 HydrophobicContact CD2-CD1 3.74Å; Y107-Y140 AromaticContact CD2-CE1 3.51Å; Y107-Y140 HydrophobicContact CD2-CE1 3.51Å; Y107-Y140 AromaticContact CE2-CD1 3.52Å; Y107-Y140 HydrophobicContact CE2-CD1 3.52Å; Y107-Y140 AromaticContact CE2-CE1 3.81Å; Y107-Y140 HydrophobicContact CE2-CE1 3.81Å; Y107-Y140 HydrophobicContact CG-CE1 4.41Å; Q109-Y140 PolarHBondContact OE1-OH 3.37Å; H115-Y140 HydrophobicContact CB-CE2 3.87Å; H115-Y140 WeakPolarHBondContact CB-OH 3.47Å; H115-Y140 VanDerWaalsContact CG-OH 3.23Å; H115-Y140 AromaticContact ND1-CZ 3.93Å; H115-Y140 PolarHBondContact ND1-OH 2.87Å; T116-Y140 CarbonylContact O-C 3.54Å; T116-Y140 WeakPolarHBondContact O-CA 3.23Å; T116-Y140 VanDerWaalsContact O-CD2 3.24Å; T116-Y140 WeakPolarHBondContact O-CD2 3.35Å; I117-Y140 HydrophobicContact CG1-CD2 3.82Å; I117-Y140 HydrophobicContact CG1-CE2 4.22Å; Y140-G142 PolarHBondContact O-N 3.29Å; Y140-K143 PolarHBondContact N-O 3.43Å; Y140-K143 PolarHBondContact O-N 3.43Å
141D98.3Very high97.9Very high60 Ų6054.9 Ų54.932%0.32129%0.285SS..THydrogen-bonded Turntrans49.639.9-175.8-66.6-20.5000113.3Q109 H115 T116 K143Q109-D141 PolarHBondContact NE2-OD2 3.41Å; H115-D141 WeakPolarHBondContact CA-OD1 3.49Å; H115-D141 WeakPolarHBondContact CB-OD1 3.49Å; H115-D141 IonicContact CE1-OD2 2.72Å; H115-D141 IonicContact CG-OD1 3.42Å; H115-D141 IonicContact CG-OD2 2.74Å; H115-D141 IonicContact ND1-OD1 3.38Å; H115-D141 IonicContact ND1-OD2 3.67Å; H115-D141 PolarHBondContact ND1-OD2 3.48Å; T116-D141 PolarHBondContact N-OD1 2.9Å; T116-D141 PolarHBondContact O-N 3.41Å; D141-K143 VanDerWaalsContact C-N 3.31Å; D141-K143 PolarHBondContact O-N 2.9Å
142G97.4Very high98Very high59 Ų5952.3 Ų52.361%0.60827%0.274SS*.THydrogen-bonded Turntrans77.38.4178.100000115.3Y140Y140-G142 PolarHBondContact O-N 3.29Å
143K98.4Very high98Very high161 Ų16155.2 Ų55.270%0.728%0.278SS*.EExtended strand (participates in β ladder)trans-114.6145.1176.3-62.3178.5-177.6176.70110.5A139 Y140 D141 Y145A139-K143 CarbonylContact C-O 3.6Å; A139-K143 WeakPolarHBondContact CA-O 3.34Å; A139-K143 VanDerWaalsContact CB-O 3.24Å; A139-K143 WeakPolarHBondContact CB-O 3.33Å; Y140-K143 PolarHBondContact N-O 3.43Å; Y140-K143 PolarHBondContact O-N 3.43Å; D141-K143 VanDerWaalsContact C-N 3.31Å; D141-K143 PolarHBondContact O-N 2.9Å; K143-Y145 PolarHBondContact O-N 2.93Å
144D98.7Very high98.1Very high127 Ų12752.9 Ų52.968%0.67928%0.275SS*.EExtended strand (participates in β ladder)trans-53.3134.9173.5-65.7-29.9000110.4A158D144-A158 HydrophobicContact CB-CB 4.41Å; D144-A158 WeakPolarHBondContact O-CB 3.29Å
145Y98.8Very high98.1Very high11 Ų1153.1 Ų53.14%0.04327%0.274CS..EExtended strand (participates in β ladder)trans-113.9-61.8179.7178.6-109.5000110.5L103 Y107 D138 K143 A158 A161 A162 T165L103-Y145 HydrophobicContact CD2-CD2 4.34Å; L103-Y145 HydrophobicContact CD2-CE1 3.83Å; L103-Y145 HydrophobicContact CD2-CE2 3.58Å; L103-Y145 VanDerWaalsContact CD2-OH 3.28Å; L103-Y145 WeakPolarHBondContact CD2-OH 3.45Å; Y107-Y145 HydrophobicContact CE2-CD2 4.45Å; Y107-Y145 HydrophobicContact CE2-CE2 4.16Å; Y107-Y145 WeakPolarHBondContact OH-CD2 3.38Å; Y107-Y145 WeakPolarHBondContact OH-CE2 3.38Å; D138-Y145 WeakPolarHBondContact O-CA 3.32Å; D138-Y145 VanDerWaalsContact O-CB 3.32Å; D138-Y145 WeakPolarHBondContact O-CB 3.4Å; D138-Y145 PolarHBondContact O-N 3.13Å; K143-Y145 PolarHBondContact O-N 2.93Å; Y145-A158 WeakPolarHBondContact O-CB 3.37Å; Y145-A158 PolarHBondContact O-N 3.45Å; Y145-A161 PolarHBondContact OH-O 3.45Å; Y145-A162 HydrophobicContact CD2-CB 3.81Å; Y145-A162 VanDerWaalsContact CE2-CA 3.47Å; Y145-A162 HydrophobicContact CE2-CB 3.64Å; Y145-A162 HydrophobicContact CG-CB 4.31Å; Y145-A162 WeakPolarHBondContact O-CB 3Å; Y145-T165 HydrophobicContact CE1-CG2 4.17Å; Y145-T165 WeakPolarHBondContact OH-CB 3.39Å; Y145-T165 PolarHBondContact OH-OG1 3.07Å
146I98.8Very high98.3Very high3 Ų355 Ų552%0.01529%0.29CS..EExtended strand (participates in β ladder)trans-149.3141178-162.9172.5000110.9D138 W155 T156 T165 Q166 W169D138-I146 HydrophobicContact CB-CG2 4.08Å; D138-I146 PolarHBondContact N-O 3.22Å; D138-I146 PolarHBondContact O-N 2.89Å; D138-I146 VanDerWaalsContact O-N 3.13Å; I146-W155 HydrophobicContact CD1-CB 4.16Å; I146-W155 HydrophobicContact CD1-CD2 4.41Å; I146-W155 HydrophobicContact CD1-CE3 4.24Å; I146-W155 HydrophobicContact CD1-CG 4.4Å; I146-W155 HydrophobicContact CG1-CB 4.24Å; I146-W155 HydrophobicContact CG1-CE3 4.06Å; I146-T156 WeakPolarHBondContact CA-O 3.35Å; I146-T165 HydrophobicContact CD1-CG2 4.27Å; I146-Q166 HydrophobicContact CD1-CB 3.9Å; I146-W169 HydrophobicContact CD1-CE3 4.14Å; I146-W169 HydrophobicContact CD1-CZ3 4.4Å; I146-W169 HydrophobicContact CG2-CH2 4.09Å; I146-W169 HydrophobicContact CG2-CZ3 3.8Å
147A98.8Very high98.3Very high27 Ų2755.2 Ų55.222%0.22330%0.296CS..EExtended strand (participates in β ladder)trans-132.3138.5-179.700000111.7Q137 W155 T156Q137-A147 HydrophobicContact CB-CB 4.41Å; Q137-A147 HydrophobicContact CG-CB 3.96Å; A147-W155 CarbonylContact O-C 3.57Å; A147-W155 WeakPolarHBondContact O-CA 3.45Å; A147-T156 PolarHBondContact N-O 2.99Å; A147-T156 PolarHBondContact O-N 3.45Å
148L98.8Very high98.3Very high12 Ų1254.5 Ų54.56%0.06330%0.303CS..EExtended strand (participates in β ladder)trans-73.9127.3168.5-174.866.3000108.5R136 L152 W155 A175 Q178 L182R136-L148 HydrophobicContact CB-CB 3.85Å; R136-L148 HydrophobicContact CB-CD2 4.13Å; R136-L148 HydrophobicContact CG-CB 4.47Å; R136-L148 PolarHBondContact O-N 3.49Å; L148-L152 HydrophobicContact CD2-CB 4.45Å; L148-L152 HydrophobicContact CD2-CD2 3.76Å; L148-L152 HydrophobicContact CG-CD2 4.28Å; L148-W155 HydrophobicContact CB-CE3 3.96Å; L148-W155 HydrophobicContact CB-CH2 4.02Å; L148-W155 HydrophobicContact CB-CZ3 3.6Å; L148-W155 HydrophobicContact CD1-CD2 4.12Å; L148-W155 HydrophobicContact CD1-CE3 4.26Å; L148-W155 HydrophobicContact CD1-CH2 4Å; L148-W155 HydrophobicContact CD1-CZ2 3.84Å; L148-W155 HydrophobicContact CD1-CZ3 4.2Å; L148-W155 HydrophobicContact CG-CH2 4.48Å; L148-W155 HydrophobicContact CG-CZ3 4.46Å; L148-A175 HydrophobicContact CD1-CB 4Å; L148-Q178 HydrophobicContact CD2-CB 4Å; L148-L182 HydrophobicContact CD2-CD1 3.92Å
149N98.5Very high98.3Very high44 Ų4456.4 Ų56.424%0.23531%0.313CS..  trans-71.3163.8-179.6-67.5-28.4000111.4D151 L152 S154 T156N149-D151 PolarHBondContact O-N 2.96Å; N149-D151 VanDerWaalsContact O-N 3.1Å; N149-L152 PolarHBondContact O-N 2.95Å; N149-S154 WeakPolarHBondContact CB-O 3.02Å; N149-S154 WeakPolarHBondContact CB-OG 3.34Å; N149-S154 PolarHBondContact N-O 3.33Å; N149-S154 PolarHBondContact ND2-O 3.33Å; N149-S154 PolarHBondContact ND2-OG 3.17Å; N149-T156 PolarHBondContact ND2-OG1 3.41Å; N149-T156 PolarHBondContact OD1-OG1 2.92Å
150E97.1Very high98.3Very high135 Ų13561.9 Ų61.963%0.63134%0.337SS*.THydrogen-bonded Turntrans-60.3-21.7-179.4-64.9-175.9-176.900113.4R133 L152R133-E150 VanDerWaalsContact CZ-CD 3.49Å; R133-E150 IonicContact CZ-OE1 2.7Å; R133-E150 IonicContact NE-OE1 3.53Å; R133-E150 IonicContact NH1-OE1 3.09Å; R133-E150 PolarHBondContact NH1-OE1 3Å; R133-E150 VanDerWaalsContact NH2-CG 3.34Å; R133-E150 IonicContact NH2-OE1 3.87Å; R133-E150 PolarHBondContact NH2-OE1 3.33Å; E150-L152 PolarHBondContact O-N 2.98Å
151D97.3Very high98.2Very high78 Ų7861.8 Ų61.842%0.41734%0.338SS..THydrogen-bonded Turntrans-71.7-9.8174.170.34.9000114N149 R153 S154N149-D151 PolarHBondContact O-N 2.96Å; N149-D151 VanDerWaalsContact O-N 3.1Å; D151-R153 WeakPolarHBondContact O-CG 3.38Å; D151-R153 PolarHBondContact O-N 2.94Å; D151-R153 PolarHBondContact OD1-N 2.92Å; D151-S154 VanDerWaalsContact CG-OG 3.25Å; D151-S154 PolarHBondContact OD1-N 3.3Å; D151-S154 PolarHBondContact OD1-OG 3.16Å; D151-S154 VanDerWaalsContact OD1-OG 3.13Å; D151-S154 WeakPolarHBondContact OD2-CB 3.41Å; D151-S154 PolarHBondContact OD2-OG 3.39Å
152L98Very high98.2Very high5 Ų559 Ų593%0.02632%0.323CS..SBendtrans54.127.2-175.5-51.6176.9000113.9F131 L148 N149 E150 R179 L182 E183F131-L152 HydrophobicContact CE1-CD1 3.95Å; F131-L152 HydrophobicContact CZ-CD1 3.68Å; L148-L152 HydrophobicContact CD2-CB 4.45Å; L148-L152 HydrophobicContact CD2-CD2 3.76Å; L148-L152 HydrophobicContact CG-CD2 4.28Å; N149-L152 PolarHBondContact O-N 2.95Å; E150-L152 PolarHBondContact O-N 2.98Å; L152-R179 HydrophobicContact CB-CB 4.03Å; L152-R179 HydrophobicContact CB-CG 3.84Å; L152-R179 HydrophobicContact CD1-CG 4.11Å; L152-L182 HydrophobicContact CD2-CD1 4.07Å; L152-E183 HydrophobicContact CD1-CG 4Å
153R97.6Very high98.3Very high165 Ų16558.9 Ų58.962%0.62331%0.307SS*.SBendtrans-132.4-32.6-174.6-70.9170.2-175.6-9211.7112.5D151 A175D151-R153 WeakPolarHBondContact O-CG 3.38Å; D151-R153 PolarHBondContact O-N 2.94Å; D151-R153 PolarHBondContact OD1-N 2.92Å; R153-A175 WeakPolarHBondContact O-CB 3.22Å
154S97.9Very high98.3Very high39 Ų3954.2 Ų54.227%0.27329%0.289SS..  trans-115161-177.662.90000112N149 D151N149-S154 WeakPolarHBondContact CB-O 3.02Å; N149-S154 WeakPolarHBondContact CB-OG 3.34Å; N149-S154 PolarHBondContact N-O 3.33Å; N149-S154 PolarHBondContact ND2-O 3.33Å; N149-S154 PolarHBondContact ND2-OG 3.17Å; D151-S154 VanDerWaalsContact CG-OG 3.25Å; D151-S154 PolarHBondContact OD1-N 3.3Å; D151-S154 PolarHBondContact OD1-OG 3.16Å; D151-S154 VanDerWaalsContact OD1-OG 3.13Å; D151-S154 WeakPolarHBondContact OD2-CB 3.41Å; D151-S154 PolarHBondContact OD2-OG 3.39Å
155W98.7Very high98.3Very high11 Ų1148.9 Ų48.94%0.04226%0.261CS..EExtended strand (participates in β ladder)trans-117.9146.4-179.1-6191.9000110.8R136 I146 A147 L148 Q166 W169 V174 A175 Q178R136-W155 HydrophobicContact CG-CH2 4.08Å; R136-W155 HydrophobicContact CG-CZ3 4.1Å; I146-W155 HydrophobicContact CD1-CB 4.16Å; I146-W155 HydrophobicContact CD1-CD2 4.41Å; I146-W155 HydrophobicContact CD1-CE3 4.24Å; I146-W155 HydrophobicContact CD1-CG 4.4Å; I146-W155 HydrophobicContact CG1-CB 4.24Å; I146-W155 HydrophobicContact CG1-CE3 4.06Å; A147-W155 CarbonylContact O-C 3.57Å; A147-W155 WeakPolarHBondContact O-CA 3.45Å; L148-W155 HydrophobicContact CB-CE3 3.96Å; L148-W155 HydrophobicContact CB-CH2 4.02Å; L148-W155 HydrophobicContact CB-CZ3 3.6Å; L148-W155 HydrophobicContact CD1-CD2 4.12Å; L148-W155 HydrophobicContact CD1-CE3 4.26Å; L148-W155 HydrophobicContact CD1-CH2 4Å; L148-W155 HydrophobicContact CD1-CZ2 3.84Å; L148-W155 HydrophobicContact CD1-CZ3 4.2Å; L148-W155 HydrophobicContact CG-CH2 4.48Å; L148-W155 HydrophobicContact CG-CZ3 4.46Å; W155-Q166 HydrophobicContact CB-CG 4.17Å; W155-Q166 PolarHBondContact O-NE2 3.02Å; W155-Q166 VanDerWaalsContact O-NE2 3.15Å; W155-W169 AromaticContact CD2-CE3 3.91Å; W155-W169 HydrophobicContact CD2-CE3 3.91Å; W155-W169 HydrophobicContact CD2-CZ3 4.42Å; W155-W169 AromaticContact CE2-CE3 3.74Å; W155-W169 AromaticContact CE3-CE3 3.82Å; W155-W169 HydrophobicContact CE3-CE3 3.82Å; W155-W169 AromaticContact CE3-CZ3 3.85Å; W155-W169 HydrophobicContact CE3-CZ3 3.85Å; W155-W169 AromaticContact CH2-CE3 3.42Å; W155-W169 HydrophobicContact CH2-CE3 3.42Å; W155-W169 VanDerWaalsContact CH2-CE3 3.42Å; W155-W169 AromaticContact CH2-CZ3 3.36Å; W155-W169 HydrophobicContact CH2-CZ3 3.36Å; W155-W169 HydrophobicContact CZ2-CD2 4.47Å; W155-W169 AromaticContact CZ2-CE3 3.5Å; W155-W169 HydrophobicContact CZ2-CE3 3.5Å; W155-W169 AromaticContact CZ2-CZ3 3.97Å; W155-W169 HydrophobicContact CZ2-CZ3 3.97Å; W155-W169 AromaticContact CZ3-CE3 3.59Å; W155-W169 HydrophobicContact CZ3-CE3 3.59Å; W155-W169 AromaticContact CZ3-CZ3 3.3Å; W155-W169 HydrophobicContact CZ3-CZ3 3.3Å; W155-V174 HydrophobicContact CH2-CG1 4.5Å; W155-V174 HydrophobicContact CZ2-CB 4.31Å; W155-V174 HydrophobicContact CZ2-CG1 4.01Å; W155-A175 HydrophobicContact CZ2-CB 4.31Å; W155-Q178 HydrophobicContact CH2-CG 4.33Å
156T98.7Very high98.3Very high79 Ų7950.3 Ų50.349%0.48527%0.268SS..EExtended strand (participates in β ladder)trans-108117.7166.9-660000108.8I146 A147 N149I146-T156 WeakPolarHBondContact CA-O 3.35Å; A147-T156 PolarHBondContact N-O 2.99Å; A147-T156 PolarHBondContact O-N 3.45Å; N149-T156 PolarHBondContact ND2-OG1 3.41Å; N149-T156 PolarHBondContact OD1-OG1 2.92Å
157A98.7Very high98.3Very high24 Ų2457.1 Ų57.120%0.19829%0.294CS..EExtended strand (participates in β ladder)trans-95.5132.6175.600000110.4A162 Q163 Q166A157-A162 HydrophobicContact CB-CB 3.7Å; A157-Q163 HydrophobicContact CB-CG 3.99Å; A157-Q166 HydrophobicContact CB-CB 4.39Å
158A98.4Very high98.3Very high59 Ų5961.5 Ų61.549%0.48831%0.308SS..SBendtrans-75.4-30.4-176.600000113.5D144 Y145D144-A158 HydrophobicContact CB-CB 4.41Å; D144-A158 WeakPolarHBondContact O-CB 3.29Å; Y145-A158 WeakPolarHBondContact O-CB 3.37Å; Y145-A158 PolarHBondContact O-N 3.45Å
159D98.3Very high98.2Very high57 Ų5763.4 Ų63.431%0.30531%0.314SS..SBendtrans-151-176-178.368.128000113.3Y107 A161 A162 Q163Y107-D159 WeakPolarHBondContact CE1-OD2 3.21Å; Y107-D159 VanDerWaalsContact CZ-OD2 3.31Å; Y107-D159 VanDerWaalsContact OH-CG 3.23Å; Y107-D159 PolarHBondContact OH-OD1 2.99Å; Y107-D159 VanDerWaalsContact OH-OD1 3.13Å; Y107-D159 PolarHBondContact OH-OD2 2.95Å; D159-A161 VanDerWaalsContact C-N 3.3Å; D159-A161 PolarHBondContact O-N 3.17Å; D159-A161 WeakPolarHBondContact OD1-CA 3.42Å; D159-A161 WeakPolarHBondContact OD1-CB 3.4Å; D159-A161 PolarHBondContact OD1-N 3.17Å; D159-A162 PolarHBondContact O-N 2.85Å; D159-A162 PolarHBondContact OD1-N 3.1Å; D159-Q163 WeakPolarHBondContact O-CG 3.21Å; D159-Q163 PolarHBondContact O-N 3.45Å
160M98.1Very high98.2Very high132 Ų13265.9 Ų65.965%0.6532%0.324SS*.Hα-helixtrans-63.7-30.5-179.2-65.4-56.9-59.600113.6
161A98Very high98.3Very high10 Ų1063.6 Ų63.68%0.08333%0.329CS..Hα-helixtrans-74.3-39.1176.600000110.6Y106 Y107 Y145 D159 Q163 I164Y106-A161 HydrophobicContact CD2-CB 4.45Å; Y107-A161 HydrophobicContact CD1-CB 4.2Å; Y107-A161 HydrophobicContact CD2-CB 4.47Å; Y107-A161 HydrophobicContact CE1-CB 3.62Å; Y107-A161 HydrophobicContact CE2-CB 3.92Å; Y107-A161 VanDerWaalsContact CZ-CB 3.47Å; Y145-A161 PolarHBondContact OH-O 3.45Å; D159-A161 VanDerWaalsContact C-N 3.3Å; D159-A161 PolarHBondContact O-N 3.17Å; D159-A161 WeakPolarHBondContact OD1-CA 3.42Å; D159-A161 WeakPolarHBondContact OD1-CB 3.4Å; D159-A161 PolarHBondContact OD1-N 3.17Å; A161-Q163 VanDerWaalsContact C-N 3.31Å; A161-Q163 PolarHBondContact O-N 3.4Å; A161-I164 WeakPolarHBondContact O-CB 3.47Å; A161-I164 PolarHBondContact O-N 3Å
162A98.5Very high98.4Very high0 Ų062.8 Ų62.80%033%0.332CS..Hα-helixtrans-62.9-34.5172.800000112.9Y145 A157 D159 I164 T165 Q166Y145-A162 HydrophobicContact CD2-CB 3.81Å; Y145-A162 VanDerWaalsContact CE2-CA 3.47Å; Y145-A162 HydrophobicContact CE2-CB 3.64Å; Y145-A162 HydrophobicContact CG-CB 4.31Å; Y145-A162 WeakPolarHBondContact O-CB 3Å; A157-A162 HydrophobicContact CB-CB 3.7Å; D159-A162 PolarHBondContact O-N 2.85Å; D159-A162 PolarHBondContact OD1-N 3.1Å; A162-I164 PolarHBondContact O-N 3.43Å; A162-T165 WeakPolarHBondContact O-CB 3.46Å; A162-T165 PolarHBondContact O-N 2.86Å; A162-Q166 PolarHBondContact O-N 3.33Å
163Q98.7Very high98.4Very high58 Ų5870.1 Ų70.127%0.27136%0.36SS..Hα-helixtrans-60.4-29.2174.2-72.6176.517.300113.1A157 D159 A161 R167A157-Q163 HydrophobicContact CB-CG 3.99Å; D159-Q163 WeakPolarHBondContact O-CG 3.21Å; D159-Q163 PolarHBondContact O-N 3.45Å; A161-Q163 VanDerWaalsContact C-N 3.31Å; A161-Q163 PolarHBondContact O-N 3.4Å; Q163-R167 WeakPolarHBondContact O-CG 3.25Å; Q163-R167 PolarHBondContact O-N 3.47Å; Q163-R167 VanDerWaalsContact O-N 3.09Å
164I98.4Very high98.4Very high62 Ų6263.5 Ų63.532%0.31834%0.338SS..Hα-helixtrans-64.8-45.1174.6-56.9171.9000109.7Y106 A161 A162 K168Y106-I164 HydrophobicContact CD1-CD1 4.25Å; Y106-I164 HydrophobicContact CD2-CD1 4.47Å; Y106-I164 HydrophobicContact CE1-CD1 4.41Å; Y106-I164 HydrophobicContact CE1-CG2 4.14Å; Y106-I164 HydrophobicContact CE2-CB 4.12Å; Y106-I164 HydrophobicContact CE2-CG2 4.05Å; Y106-I164 HydrophobicContact CG-CD1 4.29Å; Y106-I164 WeakPolarHBondContact OH-CG2 3.43Å; A161-I164 WeakPolarHBondContact O-CB 3.47Å; A161-I164 PolarHBondContact O-N 3Å; A162-I164 PolarHBondContact O-N 3.43Å; I164-K168 WeakPolarHBondContact O-CG 3.28Å; I164-K168 PolarHBondContact O-N 3.38Å
165T98.4Very high98.4Very high16 Ų1662 Ų6210%0.09833%0.328CS..Hα-helixtrans-66.7-43.3176.6-660000111.5Y145 I146 A162 R167 K168 W169Y145-T165 HydrophobicContact CE1-CG2 4.17Å; Y145-T165 WeakPolarHBondContact OH-CB 3.39Å; Y145-T165 PolarHBondContact OH-OG1 3.07Å; I146-T165 HydrophobicContact CD1-CG2 4.27Å; A162-T165 WeakPolarHBondContact O-CB 3.46Å; A162-T165 PolarHBondContact O-N 2.86Å; T165-R167 PolarHBondContact O-N 3.43Å; T165-K168 WeakPolarHBondContact O-CB 3.31Å; T165-K168 PolarHBondContact O-N 2.9Å; T165-K168 VanDerWaalsContact O-N 3.13Å; T165-W169 HydrophobicContact CG2-CD2 3.89Å; T165-W169 HydrophobicContact CG2-CE3 4.45Å; T165-W169 HydrophobicContact CG2-CG 4.17Å; T165-W169 HydrophobicContact CG2-CZ2 4.04Å; T165-W169 WeakPolarHBondContact O-CB 3.34Å; T165-W169 PolarHBondContact O-N 3.5Å
166Q98.6Very high98.4Very high40 Ų4066.9 Ų66.919%0.18735%0.351CS..Hα-helixtrans-51.6-53.2174.9176.2174.518.100111.6I146 W155 A157 A162 K168 W169 E170I146-Q166 HydrophobicContact CD1-CB 3.9Å; W155-Q166 HydrophobicContact CB-CG 4.17Å; W155-Q166 PolarHBondContact O-NE2 3.02Å; W155-Q166 VanDerWaalsContact O-NE2 3.15Å; A157-Q166 HydrophobicContact CB-CB 4.39Å; A162-Q166 PolarHBondContact O-N 3.33Å; Q166-K168 VanDerWaalsContact C-N 3.3Å; Q166-K168 PolarHBondContact O-N 2.8Å; Q166-W169 PolarHBondContact O-N 3.26Å; Q166-W169 VanDerWaalsContact O-N 3.13Å; Q166-E170 HydrophobicContact CG-CG 4.3Å; Q166-E170 VanDerWaalsContact CG-OE1 3.23Å; Q166-E170 WeakPolarHBondContact CG-OE1 3.49Å; Q166-E170 PolarHBondContact NE2-OE1 2.81Å; Q166-E170 WeakPolarHBondContact O-CB 3.26Å; Q166-E170 WeakPolarHBondContact O-CG 3.48Å; Q166-E170 PolarHBondContact O-N 3.14Å
167R98.7Very high98.3Very high147 Ų14769.4 Ų69.456%0.55536%0.358SS*.Hα-helixtrans-59.8-39.5179.8-68.4171.3-163.3149.69112.4Q163 T165 A171Q163-R167 WeakPolarHBondContact O-CG 3.25Å; Q163-R167 PolarHBondContact O-N 3.47Å; Q163-R167 VanDerWaalsContact O-N 3.09Å; T165-R167 PolarHBondContact O-N 3.43Å; R167-A171 WeakPolarHBondContact O-CB 3.37Å; R167-A171 PolarHBondContact O-N 2.86Å
168K98.3Very high98.3Very high118 Ų11870.1 Ų70.151%0.51336%0.357SS..Hα-helixtrans-64.4-44.6176.1-72.5177.7175-175.70111.3Y106 I164 T165 Q166 A172Y106-K168 PolarHBondContact OH-NZ 3.4Å; I164-K168 WeakPolarHBondContact O-CG 3.28Å; I164-K168 PolarHBondContact O-N 3.38Å; T165-K168 WeakPolarHBondContact O-CB 3.31Å; T165-K168 PolarHBondContact O-N 2.9Å; T165-K168 VanDerWaalsContact O-N 3.13Å; Q166-K168 VanDerWaalsContact C-N 3.3Å; Q166-K168 PolarHBondContact O-N 2.8Å; K168-A172 VanDerWaalsContact O-CB 3.3Å; K168-A172 WeakPolarHBondContact O-CB 3.46Å; K168-A172 PolarHBondContact O-N 3.14Å
169W98.4Very high98.3Very high53 Ų5370.8 Ų70.820%0.20135%0.347CS..Hα-helixtrans-70.6-36.1-178.8-7712.5000112.8I146 W155 T165 Q166 A172 R173 V174I146-W169 HydrophobicContact CD1-CE3 4.14Å; I146-W169 HydrophobicContact CD1-CZ3 4.4Å; I146-W169 HydrophobicContact CG2-CH2 4.09Å; I146-W169 HydrophobicContact CG2-CZ3 3.8Å; W155-W169 AromaticContact CD2-CE3 3.91Å; W155-W169 HydrophobicContact CD2-CE3 3.91Å; W155-W169 HydrophobicContact CD2-CZ3 4.42Å; W155-W169 AromaticContact CE2-CE3 3.74Å; W155-W169 AromaticContact CE3-CE3 3.82Å; W155-W169 HydrophobicContact CE3-CE3 3.82Å; W155-W169 AromaticContact CE3-CZ3 3.85Å; W155-W169 HydrophobicContact CE3-CZ3 3.85Å; W155-W169 AromaticContact CH2-CE3 3.42Å; W155-W169 HydrophobicContact CH2-CE3 3.42Å; W155-W169 VanDerWaalsContact CH2-CE3 3.42Å; W155-W169 AromaticContact CH2-CZ3 3.36Å; W155-W169 HydrophobicContact CH2-CZ3 3.36Å; W155-W169 HydrophobicContact CZ2-CD2 4.47Å; W155-W169 AromaticContact CZ2-CE3 3.5Å; W155-W169 HydrophobicContact CZ2-CE3 3.5Å; W155-W169 AromaticContact CZ2-CZ3 3.97Å; W155-W169 HydrophobicContact CZ2-CZ3 3.97Å; W155-W169 AromaticContact CZ3-CE3 3.59Å; W155-W169 HydrophobicContact CZ3-CE3 3.59Å; W155-W169 AromaticContact CZ3-CZ3 3.3Å; W155-W169 HydrophobicContact CZ3-CZ3 3.3Å; T165-W169 HydrophobicContact CG2-CD2 3.89Å; T165-W169 HydrophobicContact CG2-CE3 4.45Å; T165-W169 HydrophobicContact CG2-CG 4.17Å; T165-W169 HydrophobicContact CG2-CZ2 4.04Å; T165-W169 WeakPolarHBondContact O-CB 3.34Å; T165-W169 PolarHBondContact O-N 3.5Å; Q166-W169 PolarHBondContact O-N 3.26Å; Q166-W169 VanDerWaalsContact O-N 3.13Å; W169-A172 CarbonylContact O-C 3.56Å; W169-A172 PolarHBondContact O-N 3.24Å; W169-R173 PolarHBondContact O-N 3.19Å; W169-V174 HydrophobicContact CB-CB 3.98Å; W169-V174 HydrophobicContact CB-CG2 3.89Å; W169-V174 HydrophobicContact CD2-CB 4.45Å; W169-V174 HydrophobicContact CD2-CG1 4.25Å; W169-V174 HydrophobicContact CD2-CG2 4.48Å; W169-V174 HydrophobicContact CE3-CG1 4.42Å; W169-V174 HydrophobicContact CG-CB 4.11Å; W169-V174 HydrophobicContact CG-CG1 4.4Å; W169-V174 HydrophobicContact CG-CG2 3.84Å; W169-V174 PolarHBondContact O-N 3.46Å
170E98.5Very high98.3Very high95 Ų9571.2 Ų71.244%0.44436%0.358SS..Hα-helixtrans-65.1-47.8172.5-73.7170.4175.200111.1Q166 A172 R173Q166-E170 HydrophobicContact CG-CG 4.3Å; Q166-E170 VanDerWaalsContact CG-OE1 3.23Å; Q166-E170 WeakPolarHBondContact CG-OE1 3.49Å; Q166-E170 PolarHBondContact NE2-OE1 2.81Å; Q166-E170 WeakPolarHBondContact O-CB 3.26Å; Q166-E170 WeakPolarHBondContact O-CG 3.48Å; Q166-E170 PolarHBondContact O-N 3.14Å; E170-A172 VanDerWaalsContact C-N 3.25Å; E170-A172 PolarHBondContact O-N 3.07Å; E170-R173 PolarHBondContact O-N 3.36Å
171A98.4Very high98.3Very high88 Ų8867.9 Ų67.973%0.72734%0.339SS*.Hα-helixtrans-60.4-36.3176.300000112.5R167 R173R167-A171 WeakPolarHBondContact O-CB 3.37Å; R167-A171 PolarHBondContact O-N 2.86Å; A171-R173 VanDerWaalsContact C-N 3.34Å
172A98.3Very high98.3Very high60 Ų6067.4 Ų67.450%0.49634%0.335SS..THydrogen-bonded Turntrans-87.31.8177.100000114.1K168 W169 E170 V174K168-A172 VanDerWaalsContact O-CB 3.3Å; K168-A172 WeakPolarHBondContact O-CB 3.46Å; K168-A172 PolarHBondContact O-N 3.14Å; W169-A172 CarbonylContact O-C 3.56Å; W169-A172 PolarHBondContact O-N 3.24Å; E170-A172 VanDerWaalsContact C-N 3.25Å; E170-A172 PolarHBondContact O-N 3.07Å; A172-V174 VanDerWaalsContact C-N 3.25Å; A172-V174 HydrophobicContact CB-CG2 4.06Å; A172-V174 PolarHBondContact O-N 3.33Å
173R97.9Very high98.3Very high160 Ų16071.1 Ų71.160%0.60435%0.352SS*.THydrogen-bonded Turntrans52.438.3-179-58.6178.8173.1-146.56114.2W169 E170 A171 A175 E176W169-R173 PolarHBondContact O-N 3.19Å; E170-R173 PolarHBondContact O-N 3.36Å; A171-R173 VanDerWaalsContact C-N 3.34Å; R173-A175 PolarHBondContact O-N 3.03Å; R173-E176 HydrophobicContact CB-CG 4.26Å; R173-E176 WeakPolarHBondContact CD-OE1 3.2Å; R173-E176 IonicContact CZ-OE1 3.48Å; R173-E176 IonicContact NE-OE1 2.72Å; R173-E176 IonicContact NH1-OE1 3.44Å; R173-E176 PolarHBondContact NH1-OE1 3.27Å; R173-E176 IonicContact NH1-OE2 3.36Å; R173-E176 WeakPolarHBondContact O-CB 3.5Å; R173-E176 PolarHBondContact O-N 3.2Å
174V98.3Very high98.3Very high25 Ų2569.5 Ų69.515%0.15235%0.35CS..Hα-helixtrans-58.9-33.6-177.8177.40000111.8W155 W169 A172 E176 Q177 Q178W155-V174 HydrophobicContact CH2-CG1 4.5Å; W155-V174 HydrophobicContact CZ2-CB 4.31Å; W155-V174 HydrophobicContact CZ2-CG1 4.01Å; W169-V174 HydrophobicContact CB-CB 3.98Å; W169-V174 HydrophobicContact CB-CG2 3.89Å; W169-V174 HydrophobicContact CD2-CB 4.45Å; W169-V174 HydrophobicContact CD2-CG1 4.25Å; W169-V174 HydrophobicContact CD2-CG2 4.48Å; W169-V174 HydrophobicContact CE3-CG1 4.42Å; W169-V174 HydrophobicContact CG-CB 4.11Å; W169-V174 HydrophobicContact CG-CG1 4.4Å; W169-V174 HydrophobicContact CG-CG2 3.84Å; W169-V174 PolarHBondContact O-N 3.46Å; A172-V174 VanDerWaalsContact C-N 3.25Å; A172-V174 HydrophobicContact CB-CG2 4.06Å; A172-V174 PolarHBondContact O-N 3.33Å; V174-E176 VanDerWaalsContact C-N 3.29Å; V174-E176 PolarHBondContact O-N 2.87Å; V174-Q177 PolarHBondContact O-N 2.04Å; V174-Q178 HydrophobicContact CG1-CG 4.17Å; V174-Q178 WeakPolarHBondContact O-CG 3.16Å; V174-Q178 PolarHBondContact O-N 3.01Å
175A98.4Very high98.3Very high9 Ų969.2 Ų69.27%0.07435%0.352CS..Hα-helixtrans-59.5-36.7177.400000112.8L148 R153 W155 R173 Q177 Q178 R179L148-A175 HydrophobicContact CD1-CB 4Å; R153-A175 WeakPolarHBondContact O-CB 3.22Å; W155-A175 HydrophobicContact CZ2-CB 4.31Å; R173-A175 PolarHBondContact O-N 3.03Å; A175-Q177 VanDerWaalsContact C-N 3.34Å; A175-Q177 PolarHBondContact O-N 3.5Å; A175-Q178 PolarHBondContact O-N 3.03Å; A175-R179 VanDerWaalsContact O-CB 3.22Å; A175-R179 WeakPolarHBondContact O-CB 3.38Å; A175-R179 PolarHBondContact O-N 3.11Å
176E98.1Very high98.3Very high113 Ų11368.5 Ų68.553%0.52835%0.347SS..Hα-helixtrans-64.1-40.3178.6-64.1178.1-17200111.3R173 V174 A180R173-E176 HydrophobicContact CB-CG 4.26Å; R173-E176 WeakPolarHBondContact CD-OE1 3.2Å; R173-E176 IonicContact CZ-OE1 3.48Å; R173-E176 IonicContact NE-OE1 2.72Å; R173-E176 IonicContact NH1-OE1 3.44Å; R173-E176 PolarHBondContact NH1-OE1 3.27Å; R173-E176 IonicContact NH1-OE2 3.36Å; R173-E176 WeakPolarHBondContact O-CB 3.5Å; R173-E176 PolarHBondContact O-N 3.2Å; V174-E176 VanDerWaalsContact C-N 3.29Å; V174-E176 PolarHBondContact O-N 2.87Å; E176-A180 WeakPolarHBondContact O-CB 3.45Å; E176-A180 PolarHBondContact O-N 3.45Å
177Q96.9Very high98.3Very high132 Ų13266.9 Ų66.962%0.61734%0.34SS*.Hα-helixtrans-68.2-45177-61.7177.84.700111.6V174 A175 R179 A180 Y181V174-Q177 PolarHBondContact O-N 2.04Å; A175-Q177 VanDerWaalsContact C-N 3.34Å; A175-Q177 PolarHBondContact O-N 3.5Å; Q177-R179 VanDerWaalsContact C-N 3.34Å; Q177-R179 PolarHBondContact O-N 3.04Å; Q177-A180 PolarHBondContact O-N 3.03Å; Q177-Y181 PolarHBondContact O-N 2.84Å; Q177-Y181 VanDerWaalsContact O-N 3.11Å
178Q98.1Very high98.2Very high39 Ų3965.9 Ų65.918%0.18234%0.342CS..Hα-helixtrans-61.7-44.9177-67.4-59.3-38.500110.8L148 W155 V174 A175 A180 Y181 L182L148-Q178 HydrophobicContact CD2-CB 4Å; W155-Q178 HydrophobicContact CH2-CG 4.33Å; V174-Q178 HydrophobicContact CG1-CG 4.17Å; V174-Q178 WeakPolarHBondContact O-CG 3.16Å; V174-Q178 PolarHBondContact O-N 3.01Å; A175-Q178 PolarHBondContact O-N 3.03Å; Q178-A180 PolarHBondContact O-N 2.91Å; Q178-Y181 PolarHBondContact O-N 2.84Å; Q178-L182 WeakPolarHBondContact O-CB 3.35Å; Q178-L182 WeakPolarHBondContact O-CG 3.44Å; Q178-L182 PolarHBondContact O-N 2.8Å
179R98.4Very high98.2Very high73 Ų7363.1 Ų63.128%0.27533%0.328SS..Hα-helixtrans-59.4-46.3176.8-175.4172.9-179.9-129-15.3112.3L152 A175 Q177 Y181 L182 E183L152-R179 HydrophobicContact CB-CB 4.03Å; L152-R179 HydrophobicContact CB-CG 3.84Å; L152-R179 HydrophobicContact CD1-CG 4.11Å; A175-R179 VanDerWaalsContact O-CB 3.22Å; A175-R179 WeakPolarHBondContact O-CB 3.38Å; A175-R179 PolarHBondContact O-N 3.11Å; Q177-R179 VanDerWaalsContact C-N 3.34Å; Q177-R179 PolarHBondContact O-N 3.04Å; R179-Y181 VanDerWaalsContact C-N 3.31Å; R179-Y181 PolarHBondContact O-N 2.94Å; R179-L182 PolarHBondContact O-N 3.25Å; R179-E183 HydrophobicContact CG-CG 4.13Å; R179-E183 IonicContact CZ-OE1 2.68Å; R179-E183 IonicContact CZ-OE2 2.69Å; R179-E183 IonicContact NE-OE1 3.54Å; R179-E183 PolarHBondContact NE-OE1 2.91Å; R179-E183 IonicContact NE-OE2 3.94Å; R179-E183 PolarHBondContact NE-OE2 3.2Å; R179-E183 IonicContact NH2-OE1 2.74Å; R179-E183 PolarHBondContact NH2-OE1 3.32Å; R179-E183 IonicContact NH2-OE2 3.69Å; R179-E183 PolarHBondContact NH2-OE2 2.99Å; R179-E183 VanDerWaalsContact NH2-OE2 3.14Å; R179-E183 WeakPolarHBondContact O-CB 3.44Å; R179-E183 PolarHBondContact O-N 2.9Å
180A98.4Very high98.2Very high65 Ų6560.6 Ų60.654%0.53732%0.319SS..Hα-helixtrans-59.4-41.817800000112.3E176 Q177 Q178 G184E176-A180 WeakPolarHBondContact O-CB 3.45Å; E176-A180 PolarHBondContact O-N 3.45Å; Q177-A180 PolarHBondContact O-N 3.03Å; Q178-A180 PolarHBondContact O-N 2.91Å; A180-G184 PolarHBondContact O-N 3Å; A180-G184 VanDerWaalsContact O-N 3.16Å
181Y98.3Very high98.2Very high63 Ų6361.8 Ų61.825%0.24732%0.319CS..Iπ-helixtrans-66.1-47.8174.6171.7-96.7000112.3Y121 Q177 Q178 R179 T185 C186Y121-Y181 AromaticContact CD2-CE1 3.83Å; Y121-Y181 HydrophobicContact CD2-CE1 3.83Å; Y121-Y181 AromaticContact CE2-CE1 3.83Å; Y121-Y181 HydrophobicContact CE2-CE1 3.83Å; Q177-Y181 PolarHBondContact O-N 2.84Å; Q177-Y181 VanDerWaalsContact O-N 3.11Å; Q178-Y181 PolarHBondContact O-N 2.84Å; R179-Y181 VanDerWaalsContact C-N 3.31Å; R179-Y181 PolarHBondContact O-N 2.94Å; Y181-T185 HydrophobicContact CD2-CG2 4.02Å; Y181-T185 HydrophobicContact CE2-CG2 3.89Å; Y181-T185 PolarHBondContact O-N 3Å; Y181-T185 VanDerWaalsContact O-N 3.17Å; Y181-C186 HydrophobicContact CD1-CB 4.32Å; Y181-C186 HydrophobicContact CE1-CB 3.89Å; Y181-C186 WeakPolarHBondContact O-CB 3.04Å; Y181-C186 PolarHBondContact O-N 3.27Å
182L98.6Very high98.1Very high0 Ų063.5 Ų63.50%031%0.307CS..Iπ-helixtrans-69-41.3-173.3-70.4172.6000112.8G122 F131 L148 L152 Q178 R179G122-L182 WeakPolarHBondContact O-CD2 2.99Å; F131-L182 WeakPolarHBondContact CE2-O 3.31Å; L148-L182 HydrophobicContact CD2-CD1 3.92Å; L152-L182 HydrophobicContact CD2-CD1 4.07Å; Q178-L182 WeakPolarHBondContact O-CB 3.35Å; Q178-L182 WeakPolarHBondContact O-CG 3.44Å; Q178-L182 PolarHBondContact O-N 2.8Å; R179-L182 PolarHBondContact O-N 3.25Å
183E98.4Very high98.1Very high78 Ų7860.7 Ų60.736%0.36428%0.283SS..Iπ-helixtrans-79.9-24.9178.6-67.6-177.6174.300112.6F131 L152 R179F131-E183 HydrophobicContact CD1-CG 4.16Å; F131-E183 HydrophobicContact CE1-CG 3.89Å; F131-E183 HydrophobicContact CE2-CG 4.42Å; F131-E183 HydrophobicContact CZ-CG 4.01Å; L152-E183 HydrophobicContact CD1-CG 4Å; R179-E183 HydrophobicContact CG-CG 4.13Å; R179-E183 IonicContact CZ-OE1 2.68Å; R179-E183 IonicContact CZ-OE2 2.69Å; R179-E183 IonicContact NE-OE1 3.54Å; R179-E183 PolarHBondContact NE-OE1 2.91Å; R179-E183 IonicContact NE-OE2 3.94Å; R179-E183 PolarHBondContact NE-OE2 3.2Å; R179-E183 IonicContact NH2-OE1 2.74Å; R179-E183 PolarHBondContact NH2-OE1 3.32Å; R179-E183 IonicContact NH2-OE2 3.69Å; R179-E183 PolarHBondContact NH2-OE2 2.99Å; R179-E183 VanDerWaalsContact NH2-OE2 3.14Å; R179-E183 WeakPolarHBondContact O-CB 3.44Å; R179-E183 PolarHBondContact O-N 2.9Å
184G98.1Very high98Very high23 Ų2353.7 Ų53.724%0.23726%0.258CS..Iπ-helixtrans-106.9-93.4-177.300000112.8A180 C186 V187 E188A180-G184 PolarHBondContact O-N 3Å; A180-G184 VanDerWaalsContact O-N 3.16Å; G184-C186 VanDerWaalsContact C-N 3.29Å; G184-C186 PolarHBondContact O-N 3.31Å; G184-C186 VanDerWaalsContact O-N 3.17Å; G184-V187 WeakPolarHBondContact O-CB 3.47Å; G184-V187 PolarHBondContact O-N 3.38Å; G184-E188 PolarHBondContact O-N 2.75Å
185T98Very high97.9Very high57 Ų5758.4 Ų58.435%0.3528%0.278SS..Iπ-helixtrans-52-42.7-171.2-56.30000113.4Y181 V187 E188 W189Y181-T185 HydrophobicContact CD2-CG2 4.02Å; Y181-T185 HydrophobicContact CE2-CG2 3.89Å; Y181-T185 PolarHBondContact O-N 3Å; Y181-T185 VanDerWaalsContact O-N 3.17Å; T185-V187 PolarHBondContact O-N 2.81Å; T185-E188 PolarHBondContact O-N 3.12Å; T185-W189 VanDerWaalsContact CG2-CD1 3.5Å; T185-W189 PolarHBondContact O-N 2.84Å
186C98.5Very high97.9Very high0 Ų060.4 Ų60.40%029%0.288CS..Hα-helixtrans-60.6-44.9178.8-174.30000111.9M27 C123 Y181 G184 L190M27-C186 HydrophobicContact CE-CB 4.18Å; M27-C186 VanDerWaalsContact CE-O 3.25Å; M27-C186 WeakPolarHBondContact CE-O 3.49Å; M27-C186 WeakPolarHBondContact CE-SG 3.47Å; C123-C186 HydrophobicContact CB-CB 3.82Å; C123-C186 WeakPolarHBondContact CB-SG 3.49Å; C123-C186 PolarHBondContact N-SG 2.7Å; C123-C186 WeakPolarHBondContact SG-CB 3.35Å; C123-C186 PolarHBondContact SG-O 3.13Å; C123-C186 VanDerWaalsContact SG-O 3.41Å; C123-C186 CovalentContact SG-SG 2.04Å; C123-C186 PolarHBondContact SG-SG 2.87Å; Y181-C186 HydrophobicContact CD1-CB 4.32Å; Y181-C186 HydrophobicContact CE1-CB 3.89Å; Y181-C186 WeakPolarHBondContact O-CB 3.04Å; Y181-C186 PolarHBondContact O-N 3.27Å; G184-C186 VanDerWaalsContact C-N 3.29Å; G184-C186 PolarHBondContact O-N 3.31Å; G184-C186 VanDerWaalsContact O-N 3.17Å; C186-L190 VanDerWaalsContact O-CB 3.31Å; C186-L190 WeakPolarHBondContact O-CB 3.32Å; C186-L190 PolarHBondContact O-N 3.13Å
187V98.4Very high97.8Very high6 Ų655.2 Ų55.24%0.03626%0.264CS..Hα-helixtrans-67.5-41.9179.7174.10000111.1C123 V125 F131 G184 T185 L190 R191C123-V187 HydrophobicContact CB-CG2 4.4Å; V125-V187 HydrophobicContact CG1-CB 4.45Å; V125-V187 HydrophobicContact CG1-CG1 3.95Å; V125-V187 HydrophobicContact CG1-CG2 4.07Å; F131-V187 HydrophobicContact CB-CG2 4.04Å; F131-V187 HydrophobicContact CD2-CG2 3.61Å; F131-V187 HydrophobicContact CG-CG2 4.29Å; G184-V187 WeakPolarHBondContact O-CB 3.47Å; G184-V187 PolarHBondContact O-N 3.38Å; T185-V187 PolarHBondContact O-N 2.81Å; V187-L190 PolarHBondContact O-N 2.84Å; V187-R191 WeakPolarHBondContact O-CG 3.36Å; V187-R191 PolarHBondContact O-N 2.85Å
188E98.2Very high97.6Very high127 Ų12754 Ų5459%0.59326%0.257SS*.Hα-helixtrans-60-47.8177.2-70174.2172.400111.7G184 T185 R191 R192G184-E188 PolarHBondContact O-N 2.75Å; T185-E188 PolarHBondContact O-N 3.12Å; E188-R191 PolarHBondContact O-N 2.96Å; E188-R192 PolarHBondContact O-N 2.86Å; E188-R192 VanDerWaalsContact O-N 3.1Å
189W98.2Very high97.3Very high60 Ų6060.7 Ų60.723%0.22729%0.288CS..Hα-helixtrans-66.8-42.7177.2-81.5108.5000112.5M27 Y81 T185 R191 R192 Y193M27-W189 HydrophobicContact CE-CB 4.05Å; M27-W189 HydrophobicContact SD-CB 4.5Å; Y81-W189 AromaticContact CD2-CH2 3.43Å; Y81-W189 HydrophobicContact CD2-CH2 3.43Å; Y81-W189 VanDerWaalsContact CD2-CH2 3.43Å; Y81-W189 HydrophobicContact CD2-CZ2 4.03Å; Y81-W189 AromaticContact CD2-CZ3 3.83Å; Y81-W189 HydrophobicContact CD2-CZ3 3.83Å; Y81-W189 HydrophobicContact CE2-CE3 4.36Å; Y81-W189 AromaticContact CE2-CH2 3.83Å; Y81-W189 HydrophobicContact CE2-CH2 3.83Å; Y81-W189 HydrophobicContact CE2-CZ2 4.32Å; Y81-W189 AromaticContact CE2-CZ3 3.84Å; Y81-W189 HydrophobicContact CE2-CZ3 3.84Å; Y81-W189 HydrophobicContact CG-CH2 4.48Å; T185-W189 VanDerWaalsContact CG2-CD1 3.5Å; T185-W189 PolarHBondContact O-N 2.84Å; W189-R191 VanDerWaalsContact C-N 3.32Å; W189-R191 PolarHBondContact O-N 3.48Å; W189-R192 WeakPolarHBondContact O-CB 3.35Å; W189-R192 PolarHBondContact O-N 2.68Å; W189-R192 VanDerWaalsContact O-N 3.17Å; W189-Y193 HydrophobicContact CB-CE2 4.02Å; W189-Y193 HydrophobicContact CD2-CE1 4.49Å; W189-Y193 HydrophobicContact CE3-CD1 4.36Å; W189-Y193 AromaticContact CE3-CE1 3.41Å; W189-Y193 HydrophobicContact CE3-CE1 3.41Å; W189-Y193 VanDerWaalsContact CE3-CE1 3.41Å; W189-Y193 HydrophobicContact CE3-CE2 4.32Å; W189-Y193 AromaticContact CE3-CZ 3.38Å; W189-Y193 AromaticContact CZ3-CE1 3.82Å; W189-Y193 HydrophobicContact CZ3-CE1 3.82Å; W189-Y193 WeakPolarHBondContact O-CD2 3.34Å; W189-Y193 VanDerWaalsContact O-CG 3.22Å; W189-Y193 PolarHBondContact O-N 2.84Å
190L98.4Very high97Very high0 Ų059.3 Ų59.30%029%0.288CS..Hα-helixtrans-58.5-45176.9174.953.6000111.2H25 M27 V50 V125 C186 V187 R192 Y193 L194H25-L190 HydrophobicContact CB-CD1 4.45Å; M27-L190 HydrophobicContact CB-CB 4.13Å; M27-L190 HydrophobicContact CB-CD1 4.03Å; M27-L190 HydrophobicContact CB-CD2 4.19Å; M27-L190 HydrophobicContact CB-CG 4.33Å; M27-L190 HydrophobicContact CE-CB 4.48Å; V50-L190 HydrophobicContact CG1-CD1 3.63Å; V50-L190 HydrophobicContact CG2-CD1 4.25Å; V125-L190 HydrophobicContact CB-CD2 4.37Å; V125-L190 HydrophobicContact CG1-CD2 3.96Å; V125-L190 HydrophobicContact CG2-CD2 3.62Å; V125-L190 HydrophobicContact CG2-CG 4.23Å; C186-L190 VanDerWaalsContact O-CB 3.31Å; C186-L190 WeakPolarHBondContact O-CB 3.32Å; C186-L190 PolarHBondContact O-N 3.13Å; V187-L190 PolarHBondContact O-N 2.84Å; L190-R192 PolarHBondContact O-N 3.05Å; L190-Y193 PolarHBondContact O-N 3.05Å; L190-L194 HydrophobicContact CD1-CD1 3.88Å; L190-L194 HydrophobicContact CD1-CD2 4.45Å; L190-L194 HydrophobicContact CD1-CG 3.9Å; L190-L194 HydrophobicContact CG-CD1 3.99Å; L190-L194 HydrophobicContact CG-CG 4.47Å; L190-L194 WeakPolarHBondContact O-CB 3.44Å; L190-L194 VanDerWaalsContact O-CG 3.26Å; L190-L194 WeakPolarHBondContact O-CG 3.5Å; L190-L194 PolarHBondContact O-N 3.19Å
191R97.3Very high96.8Very high120 Ų12056.3 Ų56.345%0.45326%0.263SS..Hα-helixtrans-60.6-43.8175.6-72174.3-176.2169.30.2112.3G129 V187 E188 W189 Y193 L194 E195G129-R191 PolarHBondContact O-NE 3.18Å; G129-R191 PolarHBondContact O-NH2 3.24Å; V187-R191 WeakPolarHBondContact O-CG 3.36Å; V187-R191 PolarHBondContact O-N 2.85Å; E188-R191 PolarHBondContact O-N 2.96Å; W189-R191 VanDerWaalsContact C-N 3.32Å; W189-R191 PolarHBondContact O-N 3.48Å; R191-Y193 PolarHBondContact O-N 2.61Å; R191-L194 PolarHBondContact O-N 2.91Å; R191-E195 PolarHBondContact O-N 2.95Å
192R97.4Very high96.4Very high123 Ų12357.4 Ų57.446%0.46427%0.27SS..Hα-helixtrans-60.4-44.7176178.1177.6174.3126.8-4111.4E77 E188 W189 L190 E195 N196E77-R192 IonicContact OE1-CZ 3.36Å; E77-R192 IonicContact OE1-NE 2.95Å; E77-R192 PolarHBondContact OE1-NE 2.8Å; E77-R192 IonicContact OE1-NH2 3.23Å; E77-R192 PolarHBondContact OE1-NH2 2.92Å; E77-R192 IonicContact OE2-CZ 3.99Å; E77-R192 IonicContact OE2-NE 2.79Å; E77-R192 IonicContact OE2-NH2 3.91Å; E77-R192 PolarHBondContact OE2-NH2 2.6Å; E188-R192 PolarHBondContact O-N 2.86Å; E188-R192 VanDerWaalsContact O-N 3.1Å; W189-R192 WeakPolarHBondContact O-CB 3.35Å; W189-R192 PolarHBondContact O-N 2.68Å; W189-R192 VanDerWaalsContact O-N 3.17Å; L190-R192 PolarHBondContact O-N 3.05Å; R192-E195 PolarHBondContact O-N 3.37Å; R192-N196 VanDerWaalsContact O-CB 3.27Å; R192-N196 WeakPolarHBondContact O-CB 3.18Å; R192-N196 PolarHBondContact O-N 3.23Å; R192-N196 PolarHBondContact O-OD1 2.89Å
193Y97.8Very high96.1Very high1 Ų161 Ų610%0.00428%0.284CS..Hα-helixtrans-66.5-39.2178.7-61.7-25.8000112.6M27 V50 F55 W73 I74 Y81 W189 L190 R191 E195 N196 G197 L201M27-Y193 HydrophobicContact SD-CD2 3.71Å; M27-Y193 HydrophobicContact SD-CE2 3.53Å; M27-Y193 VanDerWaalsContact SD-CE2 3.53Å; V50-Y193 HydrophobicContact CG2-CD2 4.01Å; F55-Y193 HydrophobicContact CD2-CE2 4.47Å; F55-Y193 HydrophobicContact CE2-CD2 4.18Å; F55-Y193 AromaticContact CE2-CE2 3.61Å; F55-Y193 HydrophobicContact CE2-CE2 3.61Å; F55-Y193 AromaticContact CE2-CZ 3.97Å; F55-Y193 HydrophobicContact CZ-CD2 4.22Å; F55-Y193 AromaticContact CZ-CE2 3.76Å; F55-Y193 HydrophobicContact CZ-CE2 3.76Å; W73-Y193 HydrophobicContact CH2-CG 4.21Å; W73-Y193 AromaticContact CZ3-CD1 3.8Å; W73-Y193 HydrophobicContact CZ3-CD1 3.8Å; W73-Y193 HydrophobicContact CZ3-CD2 4.39Å; W73-Y193 AromaticContact CZ3-CG 3.7Å; W73-Y193 HydrophobicContact CZ3-CG 3.7Å; I74-Y193 HydrophobicContact CD1-CD1 3.79Å; I74-Y193 HydrophobicContact CD1-CE1 3.3Å; Y81-Y193 WeakPolarHBondContact CE2-OH 3.31Å; Y81-Y193 PolarHBondContact OH-OH 3.44Å; W189-Y193 HydrophobicContact CB-CE2 4.02Å; W189-Y193 HydrophobicContact CD2-CE1 4.49Å; W189-Y193 HydrophobicContact CE3-CD1 4.36Å; W189-Y193 AromaticContact CE3-CE1 3.41Å; W189-Y193 HydrophobicContact CE3-CE1 3.41Å; W189-Y193 VanDerWaalsContact CE3-CE1 3.41Å; W189-Y193 HydrophobicContact CE3-CE2 4.32Å; W189-Y193 AromaticContact CE3-CZ 3.38Å; W189-Y193 AromaticContact CZ3-CE1 3.82Å; W189-Y193 HydrophobicContact CZ3-CE1 3.82Å; W189-Y193 WeakPolarHBondContact O-CD2 3.34Å; W189-Y193 VanDerWaalsContact O-CG 3.22Å; W189-Y193 PolarHBondContact O-N 2.84Å; L190-Y193 PolarHBondContact O-N 3.05Å; R191-Y193 PolarHBondContact O-N 2.61Å; Y193-E195 VanDerWaalsContact C-N 3.3Å; Y193-E195 PolarHBondContact O-N 3.42Å; Y193-N196 PolarHBondContact O-N 2.84Å; Y193-G197 WeakPolarHBondContact O-CA 3.35Å; Y193-G197 PolarHBondContact O-N 3.04Å; Y193-L201 WeakPolarHBondContact O-CD1 3.48Å
194L96.6Very high95.9Very high14 Ų1460.1 Ų60.17%0.07328%0.284CS..Hα-helixtrans-63.5-34.7175-71.8168.9000112.7H25 V50 L190 R191 K198 L201 Q202H25-L194 HydrophobicContact CB-CD1 3.64Å; H25-L194 HydrophobicContact CB-CD2 3.98Å; H25-L194 HydrophobicContact CB-CG 4.39Å; H25-L194 WeakPolarHBondContact ND1-CD2 3.39Å; V50-L194 HydrophobicContact CG1-CD2 4.03Å; L190-L194 HydrophobicContact CD1-CD1 3.88Å; L190-L194 HydrophobicContact CD1-CD2 4.45Å; L190-L194 HydrophobicContact CD1-CG 3.9Å; L190-L194 HydrophobicContact CG-CD1 3.99Å; L190-L194 HydrophobicContact CG-CG 4.47Å; L190-L194 WeakPolarHBondContact O-CB 3.44Å; L190-L194 VanDerWaalsContact O-CG 3.26Å; L190-L194 WeakPolarHBondContact O-CG 3.5Å; L190-L194 PolarHBondContact O-N 3.19Å; R191-L194 PolarHBondContact O-N 2.91Å; L194-K198 WeakPolarHBondContact O-CA 3.45Å; L194-K198 WeakPolarHBondContact O-CB 3.32Å; L194-K198 PolarHBondContact O-N 2.88Å; L194-K198 VanDerWaalsContact O-N 3.14Å; L194-L201 HydrophobicContact CD2-CB 4.11Å; L194-L201 HydrophobicContact CD2-CD1 4.33Å; L194-Q202 PolarHBondContact O-NE2 2.92Å
195E96.3Very high95.8Very high123 Ų12361.6 Ų61.658%0.57529%0.286SS*.Hα-helixtrans-72.8-49.5174.2-171.659.4-150.900110.9R191 R192 Y193 G197 K198R191-E195 PolarHBondContact O-N 2.95Å; R192-E195 PolarHBondContact O-N 3.37Å; Y193-E195 VanDerWaalsContact C-N 3.3Å; Y193-E195 PolarHBondContact O-N 3.42Å; E195-G197 VanDerWaalsContact C-N 3.3Å; E195-G197 PolarHBondContact O-N 3.29Å; E195-K198 WeakPolarHBondContact O-CB 3.28Å; E195-K198 PolarHBondContact O-N 2.89Å
196N96.8Very high95.7Very high52 Ų5261 Ų6128%0.27829%0.287SS..Hα-helixtrans-58.4-40.3178.9-78.62.5000113W73 Q76 E77 R192 Y193W73-N196 WeakPolarHBondContact CB-O 3.32Å; Q76-N196 PolarHBondContact NE2-ND2 3.39Å; E77-N196 PolarHBondContact OE1-ND2 2.97Å; R192-N196 VanDerWaalsContact O-CB 3.27Å; R192-N196 WeakPolarHBondContact O-CB 3.18Å; R192-N196 PolarHBondContact O-N 3.23Å; R192-N196 PolarHBondContact O-OD1 2.89Å; Y193-N196 PolarHBondContact O-N 2.84Å
197G95.9Very high95.7Very high3 Ų361.4 Ų61.43%0.03129%0.29CS..THydrogen-bonded Turntrans-104.118.7-176.400000113.8Y193 E195 E199 T200 L201Y193-G197 WeakPolarHBondContact O-CA 3.35Å; Y193-G197 PolarHBondContact O-N 3.04Å; E195-G197 VanDerWaalsContact C-N 3.3Å; E195-G197 PolarHBondContact O-N 3.29Å; G197-E199 VanDerWaalsContact C-N 3.28Å; G197-E199 PolarHBondContact O-N 3.45Å; G197-E199 VanDerWaalsContact O-N 3.14Å; G197-T200 PolarHBondContact O-N 3.38Å; G197-L201 PolarHBondContact O-N 3.38Å
198K93.9Very high95.7Very high107 Ų10768 Ų6847%0.46532%0.318SS..Hα-helixtrans-48.8-44.4-171-178.7171.1-176.2173.90114.3L194 E195 T200 Q202L194-K198 WeakPolarHBondContact O-CA 3.45Å; L194-K198 WeakPolarHBondContact O-CB 3.32Å; L194-K198 PolarHBondContact O-N 2.88Å; L194-K198 VanDerWaalsContact O-N 3.14Å; E195-K198 WeakPolarHBondContact O-CB 3.28Å; E195-K198 PolarHBondContact O-N 2.89Å; K198-T200 PolarHBondContact O-N 2.9Å; K198-Q202 WeakPolarHBondContact O-CB 3.36Å; K198-Q202 PolarHBondContact O-N 3.35Å; K198-Q202 VanDerWaalsContact O-N 3.13Å
199E92.3Very high95.6Very high179 Ų17963.8 Ų63.884%0.83630%0.301SS*.Hα-helixtrans-64.8-22.6179.8-62.7-174.9166.400113.8G197G197-E199 VanDerWaalsContact C-N 3.28Å; G197-E199 PolarHBondContact O-N 3.45Å; G197-E199 VanDerWaalsContact O-N 3.14Å
200T92Very high95.5Very high44 Ų4464.8 Ų64.827%0.2731%0.308SS..Hα-helixtrans-105.2-42.8-179-560000112.4G197 K198 R203G197-T200 PolarHBondContact O-N 3.38Å; K198-T200 PolarHBondContact O-N 2.9Å; T200-R203 WeakPolarHBondContact O-CG 3.36Å
201L93Very high95.3Very high3 Ų366.4 Ų66.42%0.01632%0.316CS..Hα-helixtrans-85.8-26.6-172.1-62.7173.1000113.1V50 T53 W73 Y193 L194 G197V50-L201 HydrophobicContact CB-CD1 4.21Å; V50-L201 HydrophobicContact CB-CD2 4.03Å; V50-L201 HydrophobicContact CG1-CD1 3.9Å; V50-L201 HydrophobicContact CG1-CD2 4.05Å; V50-L201 HydrophobicContact CG1-CG 4.48Å; T53-L201 HydrophobicContact CG2-CD2 4.11Å; W73-L201 HydrophobicContact CD2-CD1 4.44Å; W73-L201 HydrophobicContact CH2-CD1 4.26Å; W73-L201 HydrophobicContact CZ2-CD1 3.8Å; W73-L201 HydrophobicContact CZ2-CD2 4.06Å; W73-L201 HydrophobicContact CZ2-CG 4.32Å; Y193-L201 WeakPolarHBondContact O-CD1 3.48Å; L194-L201 HydrophobicContact CD2-CB 4.11Å; L194-L201 HydrophobicContact CD2-CD1 4.33Å; G197-L201 PolarHBondContact O-N 3.38Å
202Q91.1Very high95.2Very high85 Ų8562.2 Ų62.240%0.39730%0.304SS..SBendtrans-106.213.9177.7-56.2179.632.300111.8L194 K198L194-Q202 PolarHBondContact O-NE2 2.92Å; K198-Q202 WeakPolarHBondContact O-CB 3.36Å; K198-Q202 PolarHBondContact O-N 3.35Å; K198-Q202 VanDerWaalsContact O-N 3.13Å
203R92.4Very high95Very high77 Ų7759.3 Ų59.329%0.29130%0.295SS..  trans-80.7153.7171.784.8-173.7179.1-154.5-4.4109.5T200 D205 Y231T200-R203 WeakPolarHBondContact O-CG 3.36Å; R203-D205 IonicContact CZ-OD2 3.14Å; R203-D205 IonicContact NE-OD2 3.05Å; R203-D205 PolarHBondContact NE-OD2 3.03Å; R203-Y231 HydrophobicContact CG-CD1 3.97Å; R203-Y231 HydrophobicContact CG-CE1 4.38Å; R203-Y231 VanDerWaalsContact O-CD1 3.32Å; R203-Y231 WeakPolarHBondContact O-CD1 3.44Å
204T93.3Very high94.8Very high59 Ų5963.4 Ų63.436%0.36231%0.314SS..  trans-132.8115.5171.6-35.80000108.3Y231 E286T204-Y231 WeakPolarHBondContact CA-O 3.24Å; T204-Y231 WeakPolarHBondContact CG2-O 3.38Å; T204-E286 HydrophobicContact CG2-CB 3.89Å; T204-E286 HydrophobicContact CG2-CG 4.04Å
205D95.4Very high94.6Very high54 Ų5466.5 Ų66.529%0.28934%0.342SS..BIsolated β-bridgetrans-102.6113.2-179.2-61.5-42.1000108.1R203 F230 Y231 H285R203-D205 IonicContact CZ-OD2 3.14Å; R203-D205 IonicContact NE-OD2 3.05Å; R203-D205 PolarHBondContact NE-OD2 3.03Å; D205-F230 VanDerWaalsContact O-CA 3.22Å; D205-F230 WeakPolarHBondContact O-CA 3.44Å; D205-F230 WeakPolarHBondContact O-CB 3.35Å; D205-Y231 PolarHBondContact N-O 3.36Å; D205-Y231 PolarHBondContact O-N 2.93Å; D205-Y231 VanDerWaalsContact O-N 3.1Å; D205-H285 PolarHBondContact O-CE1 3.41Å; D205-H285 VanDerWaalsContact O-CE1 3.28Å
206A97.1Very high94.2Very high44 Ų4465 Ų6536%0.36434%0.341SS..  trans-66.1142-179.600000111.5K208 G287 L288A206-K208 PolarHBondContact O-N 2.8Å; A206-G287 WeakPolarHBondContact CB-O 3.2Å; A206-L288 HydrophobicContact CB-CD2 4.02Å
207P97.9Very high93.8Very high9 Ų965 Ų656%0.05835%0.345CS..  trans-64.2131.217926.5-34.7000112.1T209 A227 F230 I235 V283 H285 L288P207-T209 HydrophobicContact CB-CG2 4.13Å; P207-T209 HydrophobicContact CG-CG2 4.33Å; P207-T209 PolarHBondContact O-N 3.28Å; P207-A227 HydrophobicContact CB-CB 3.9Å; P207-F230 HydrophobicContact CB-CB 3.85Å; P207-F230 HydrophobicContact CB-CD1 3.98Å; P207-F230 HydrophobicContact CB-CG 4.18Å; P207-I235 HydrophobicContact CB-CD1 4.03Å; P207-I235 HydrophobicContact CG-CD1 4.1Å; P207-V283 HydrophobicContact CG-CG1 3.97Å; P207-H285 HydrophobicContact CG-CB 4.02Å; P207-L288 HydrophobicContact CG-CD1 3.84Å; P207-L288 HydrophobicContact CG-CD2 4.39Å; P207-L288 HydrophobicContact CG-CG 4.15Å
208K97.8Very high93.4Very high145 Ų14572.1 Ų72.163%0.6338%0.382SS*.EExtended strand (participates in β ladder)trans-78.4107.3165.1-65.6177-174.4168.50108.1A206 L228A206-K208 PolarHBondContact O-N 2.8Å; K208-L228 PolarHBondContact N-O 3.44Å; K208-L228 PolarHBondContact O-N 3.15Å
209T97.3Very high93.3Very high38 Ų3874 Ų7423%0.23339%0.392CS..EExtended strand (participates in β ladder)trans-103.6141-174.659.80000112.7P207 W226 A227 V283 L292 L294P207-T209 HydrophobicContact CB-CG2 4.13Å; P207-T209 HydrophobicContact CG-CG2 4.33Å; P207-T209 PolarHBondContact O-N 3.28Å; T209-W226 WeakPolarHBondContact CA-O 3.33Å; T209-A227 HydrophobicContact CG2-CB 4.48Å; T209-V283 HydrophobicContact CG2-CB 4.48Å; T209-V283 HydrophobicContact CG2-CG1 4.24Å; T209-V283 HydrophobicContact CG2-CG2 4.09Å; T209-L292 HydrophobicContact CG2-CD1 4.29Å; T209-L294 VanDerWaalsContact CB-CD1 3.49Å; T209-L294 HydrophobicContact CG2-CD1 4.04Å
210H94.8Very high93.4Very high80 Ų8069.9 Ų69.937%0.3737%0.373SS..EExtended strand (participates in β ladder)trans-151.4166.1169.268.4-78.6000110.3W226H210-W226 AromaticContact CD2-CD1 3.92Å; H210-W226 WeakPolarHBondContact CE1-CB 3.49Å; H210-W226 AromaticContact CE1-CD1 3.8Å; H210-W226 AromaticContact CE1-CG 3.49Å; H210-W226 VanDerWaalsContact CE1-CG 3.49Å; H210-W226 PolarHBondContact N-O 2.85Å; H210-W226 AromaticContact NE2-CD1 3.4Å; H210-W226 AromaticContact NE2-CG 3.58Å; H210-W226 AromaticContact NE2-NE1 3.96Å; H210-W226 PolarHBondContact O-N 3.29Å
211M95.4Very high93.6Very high35 Ų3567.8 Ų67.817%0.17236%0.36CS..EExtended strand (participates in β ladder)trans-114.1141175.2-75.6-169166.500111.2R224 W239 C281 L294 W296M211-R224 CarbonylContact C-O 3.58Å; M211-R224 VanDerWaalsContact CA-O 3.3Å; M211-R224 WeakPolarHBondContact CA-O 3.29Å; M211-W239 HydrophobicContact CE-CH2 3.27Å; M211-W239 HydrophobicContact CE-CZ2 4.08Å; M211-W239 HydrophobicContact CE-CZ3 3.68Å; M211-W239 HydrophobicContact SD-CH2 4.06Å; M211-C281 HydrophobicContact CE-CB 3.36Å; M211-L294 HydrophobicContact CE-CB 3.65Å; M211-L294 WeakPolarHBondContact CE-O 3.19Å; M211-L294 HydrophobicContact SD-CB 4.44Å; M211-W296 VanDerWaalsContact SD-CA 3.52Å; M211-W296 HydrophobicContact SD-CB 3.92Å; M211-W296 PolarHBondContact SD-N 2.91Å
212T94.6Very high93.7Very high32 Ų3268.7 Ų68.720%0.19637%0.366CS..EExtended strand (participates in β ladder)trans-115.4145.5166.768.50000110H214 R224 W226T212-H214 PolarHBondContact OG1-NE2 2.93Å; T212-R224 PolarHBondContact N-O 2.96Å; T212-R224 PolarHBondContact O-N 3.46Å; T212-W226 PolarHBondContact OG1-NE1 2.82Å
213H94.4Very high94Very high61 Ų6164.6 Ų64.628%0.28235%0.347SS..EExtended strand (participates in β ladder)trans-120.4127.6177.3165.7-79.4000108.5A221 L223 W296H213-A221 WeakPolarHBondContact NE2-CB 3.47Å; H213-L223 HydrophobicContact CB-CD2 4.01Å; H213-W296 HydrophobicContact CB-CZ2 4.14Å; H213-W296 VanDerWaalsContact CB-NE1 3.29Å; H213-W296 AromaticContact CD2-CZ2 3.92Å; H213-W296 AromaticContact CG-CE2 3.93Å; H213-W296 AromaticContact CG-CZ2 3.89Å; H213-W296 AromaticContact CG-NE1 3.99Å
214H92.9Very high94.3Very high88 Ų8863.5 Ų63.541%0.40734%0.343SS..EExtended strand (participates in β ladder)trans-127.3112.9178-59-74.6000108.9T212 V216 A221 T222 R224T212-H214 PolarHBondContact OG1-NE2 2.93Å; H214-V216 PolarHBondContact O-N 3.08Å; H214-A221 CarbonylContact O-C 3.59Å; H214-A221 WeakPolarHBondContact O-CA 3.48Å; H214-T222 PolarHBondContact N-O 2.88Å; H214-T222 PolarHBondContact O-N 2.87Å; H214-R224 PolarHBondContact NE2-NH1 2.88Å
215A91.3Very high94.5Very high79 Ų7960.7 Ų60.765%0.65333%0.325SS*.EExtended strand (participates in β ladder)trans-66.5127172.700000109.3
216V88.3Confident94.6Very high91 Ų9160.4 Ų60.455%0.55232%0.32SS*.  trans-98.8-40.4178.1-179.30000109.8H214 E220 T222H214-V216 PolarHBondContact O-N 3.08Å; V216-E220 PolarHBondContact N-O 2.98Å; V216-T222 VanDerWaalsContact CG2-OG1 3.28Å; V216-T222 WeakPolarHBondContact CG2-OG1 3.24Å
217S89.8Confident94.7Very high52 Ų5258.3 Ų58.336%0.36430%0.303SS..SBendtrans-148.7-179.1174.6710000110.4H219 E220S217-H219 PolarHBondContact O-N 3.48Å; S217-H219 VanDerWaalsContact O-N 3.15Å; S217-H219 PolarHBondContact OG-N 2.89Å; S217-E220 PolarHBondContact N-O 2.87Å; S217-E220 VanDerWaalsContact O-O 3.08Å; S217-E220 PolarHBondContact OG-N 2.98Å; S217-E220 VanDerWaalsContact OG-N 3.17Å
218D87.3Confident94.7Very high152 Ų15260 Ų6081%0.81331%0.311SS*.SBendtrans-65.5-10.4172.5-66.2-20.8000113.3
219H91.8Very high94.6Very high147 Ų14755.1 Ų55.168%0.68130%0.295SS*.SBendtrans-116.4-15.8-175.9-56.8-38.7000113.4S217 P272 S273S217-H219 PolarHBondContact O-N 3.48Å; S217-H219 VanDerWaalsContact O-N 3.15Å; S217-H219 PolarHBondContact OG-N 2.89Å; H219-P272 CarbonylContact O-C 3.46Å; H219-P272 WeakPolarHBondContact O-CA 3.44Å; H219-S273 PolarHBondContact O-N 3.24Å; H219-S273 PolarHBondContact O-OG 3.49Å
220E94.3Very high94.7Very high92 Ų9253.3 Ų53.343%0.4328%0.284SS..EExtended strand (participates in β ladder)trans-141.9143.2-171.9-66.1-178.3169.600112.4V216 S217 V270 V271 S273V216-E220 PolarHBondContact N-O 2.98Å; S217-E220 PolarHBondContact N-O 2.87Å; S217-E220 VanDerWaalsContact O-O 3.08Å; S217-E220 PolarHBondContact OG-N 2.98Å; S217-E220 VanDerWaalsContact OG-N 3.17Å; E220-V270 HydrophobicContact CB-CG1 4.1Å; E220-V270 HydrophobicContact CG-CG1 4.31Å; E220-V271 WeakPolarHBondContact CA-O 3.26Å; E220-S273 PolarHBondContact N-OG 2.93Å
221A94.6Very high94.7Very high0 Ų049.6 Ų49.60%027%0.267CS..EExtended strand (participates in β ladder)trans-131.3153.917100000110.5H213 H214 V270 V271H213-A221 WeakPolarHBondContact NE2-CB 3.47Å; H214-A221 CarbonylContact O-C 3.59Å; H214-A221 WeakPolarHBondContact O-CA 3.48Å; A221-V270 WeakPolarHBondContact O-CA 3.47Å; A221-V271 HydrophobicContact CB-CG2 4.34Å; A221-V271 PolarHBondContact N-O 3.24Å; A221-V271 WeakPolarHBondContact O-CG2 3.07Å; A221-V271 PolarHBondContact O-N 3.22Å
222T96.6Very high94.7Very high22 Ų2248.9 Ų48.914%0.13527%0.265CS..EExtended strand (participates in β ladder)trans-98121.8169.1-55.40000109.1H214 V216 V269H214-T222 PolarHBondContact N-O 2.88Å; H214-T222 PolarHBondContact O-N 2.87Å; V216-T222 VanDerWaalsContact CG2-OG1 3.28Å; V216-T222 WeakPolarHBondContact CG2-OG1 3.24Å; T222-V269 WeakPolarHBondContact CA-O 3.29Å
223L97.1Very high94.7Very high0 Ų048 Ų480%026%0.261CS..EExtended strand (participates in β ladder)trans-94129.6165.8-64.3-178.3000108.9H213 W239 S268 V269 V271 E276 W296H213-L223 HydrophobicContact CB-CD2 4.01Å; L223-W239 HydrophobicContact CB-CH2 3.59Å; L223-W239 HydrophobicContact CB-CZ2 3.87Å; L223-W239 HydrophobicContact CB-CZ3 4.41Å; L223-W239 HydrophobicContact CD1-CH2 4.06Å; L223-W239 HydrophobicContact CD1-CZ3 4.22Å; L223-W239 HydrophobicContact CG-CH2 4.48Å; L223-S268 CarbonylContact O-C 3.54Å; L223-S268 WeakPolarHBondContact O-CA 3.4Å; L223-S268 WeakPolarHBondContact O-CB 3.32Å; L223-V269 HydrophobicContact CB-CG1 4.33Å; L223-V269 PolarHBondContact N-O 3.46Å; L223-V269 PolarHBondContact O-N 2.84Å; L223-V271 HydrophobicContact CD1-CG1 4Å; L223-V271 HydrophobicContact CD1-CG2 4.03Å; L223-V271 HydrophobicContact CG-CG1 4.21Å; L223-V271 HydrophobicContact CG-CG2 3.87Å; L223-E276 HydrophobicContact CD1-CB 4.07Å; L223-E276 HydrophobicContact CD1-CG 4.42Å; L223-E276 HydrophobicContact CD2-CG 4.29Å; L223-W296 HydrophobicContact CD1-CB 4.35Å; L223-W296 HydrophobicContact CD2-CB 3.97Å; L223-W296 HydrophobicContact CD2-CD2 4.34Å; L223-W296 HydrophobicContact CD2-CG 3.86Å
224R97.6Very high94.8Very high54 Ų5450.6 Ų50.620%0.20427%0.273CS..EExtended strand (participates in β ladder)trans-122.3123.6175.5-173.3177.7-66.5118.3-0.2110.4M211 T212 H214 W226 W266 A267M211-R224 CarbonylContact C-O 3.58Å; M211-R224 VanDerWaalsContact CA-O 3.3Å; M211-R224 WeakPolarHBondContact CA-O 3.29Å; T212-R224 PolarHBondContact N-O 2.96Å; T212-R224 PolarHBondContact O-N 3.46Å; H214-R224 PolarHBondContact NE2-NH1 2.88Å; R224-W226 HydrophobicContact CG-CZ2 4.44Å; R224-W266 HydrophobicContact CG-CB 4.03Å; R224-W266 HydrophobicContact CG-CD2 4.19Å; R224-W266 HydrophobicContact CG-CE3 3.97Å; R224-W266 HydrophobicContact CG-CG 4.27Å; R224-A267 WeakPolarHBondContact CA-O 3.42Å
225C97.8Very high94.9Very high0 Ų046.9 Ų46.90%026%0.256CS..EExtended strand (participates in β ladder)trans-96.3121.1175.2-175.50000109W239 W266 A267 C281C225-W239 HydrophobicContact CB-CZ2 3.69Å; C225-W266 CarbonylContact O-C 3.52Å; C225-W266 WeakPolarHBondContact O-CA 3.31Å; C225-W266 VanDerWaalsContact O-CB 3.26Å; C225-W266 WeakPolarHBondContact O-CB 3.29Å; C225-A267 PolarHBondContact N-O 2.86Å; C225-A267 PolarHBondContact O-N 2.84Å; C225-C281 HydrophobicContact CB-CB 3.51Å; C225-C281 WeakPolarHBondContact CB-SG 3.34Å; C225-C281 WeakPolarHBondContact SG-CB 3.03Å; C225-C281 CovalentContact SG-SG 2.03Å; C225-C281 PolarHBondContact SG-SG 3Å
226W98.1Very high95.2Very high47 Ų4745.1 Ų45.118%0.17824%0.237CC..EExtended strand (participates in β ladder)trans-104.4140.9179.9-6988.3000110.5T209 H210 T212 R224 L228 W266T209-W226 WeakPolarHBondContact CA-O 3.33Å; H210-W226 AromaticContact CD2-CD1 3.92Å; H210-W226 WeakPolarHBondContact CE1-CB 3.49Å; H210-W226 AromaticContact CE1-CD1 3.8Å; H210-W226 AromaticContact CE1-CG 3.49Å; H210-W226 VanDerWaalsContact CE1-CG 3.49Å; H210-W226 PolarHBondContact N-O 2.85Å; H210-W226 AromaticContact NE2-CD1 3.4Å; H210-W226 AromaticContact NE2-CG 3.58Å; H210-W226 AromaticContact NE2-NE1 3.96Å; H210-W226 PolarHBondContact O-N 3.29Å; T212-W226 PolarHBondContact OG1-NE1 2.82Å; R224-W226 HydrophobicContact CG-CZ2 4.44Å; W226-L228 HydrophobicContact CE3-CD2 3.93Å; W226-L228 HydrophobicContact CZ3-CD2 4.49Å; W226-W266 HydrophobicContact CD2-CB 3.93Å; W226-W266 HydrophobicContact CD2-CG 4.44Å; W226-W266 HydrophobicContact CE3-CB 3.85Å; W226-W266 AromaticContact CE3-CD1 3.84Å; W226-W266 HydrophobicContact CE3-CG 4.15Å; W226-W266 HydrophobicContact CG-CB 4.36Å; W226-W266 AromaticContact CH2-CD1 3.62Å; W226-W266 HydrophobicContact CH2-CG 4.24Å; W226-W266 HydrophobicContact CZ3-CB 4.27Å; W226-W266 AromaticContact CZ3-CD1 3.37Å; W226-W266 HydrophobicContact CZ3-CG 4.06Å
227A98.4Very high95.6Very high0 Ų041.1 Ų41.10%021%0.213CC..EExtended strand (participates in β ladder)trans-124.3121.2163.100000107.8P207 T209 F230 I235 L237 Q264 K265P207-A227 HydrophobicContact CB-CB 3.9Å; T209-A227 HydrophobicContact CG2-CB 4.48Å; A227-F230 HydrophobicContact CB-CD1 4.1Å; A227-F230 HydrophobicContact CB-CE1 3.89Å; A227-F230 WeakPolarHBondContact O-CE1 3.34Å; A227-I235 HydrophobicContact CB-CD1 3.68Å; A227-L237 HydrophobicContact CB-CD1 4.04Å; A227-L237 HydrophobicContact CB-CD2 4.21Å; A227-Q264 CarbonylContact O-C 3.51Å; A227-Q264 VanDerWaalsContact O-CA 3.3Å; A227-Q264 WeakPolarHBondContact O-CA 3.27Å; A227-K265 PolarHBondContact N-O 3.23Å; A227-K265 PolarHBondContact O-N 3.31Å; A227-K265 VanDerWaalsContact O-O 3.07Å
228L98.1Very high96Very high46 Ų4640.7 Ų40.724%0.24121%0.208CC..EExtended strand (participates in β ladder)trans-126.9155.1-175.7-59.2179.5000111.1K208 W226 F230 Q264K208-L228 PolarHBondContact N-O 3.44Å; K208-L228 PolarHBondContact O-N 3.15Å; W226-L228 HydrophobicContact CE3-CD2 3.93Å; W226-L228 HydrophobicContact CZ3-CD2 4.49Å; L228-F230 VanDerWaalsContact C-N 3.32Å; L228-F230 PolarHBondContact O-N 2.98Å; L228-Q264 HydrophobicContact CD2-CB 3.57Å
229S97.3Very high96.5Very high41 Ų4133.5 Ų33.529%0.28717%0.17SC..EExtended strand (participates in β ladder)trans5542.3170.8-55.40000114.1T262 F263S229-T262 WeakPolarHBondContact CA-OG1 3.47Å; S229-F263 PolarHBondContact N-O 3.43Å
230F97.4Very high96.7Very high0 Ų028.5 Ų28.50%015%0.146CC..EExtended strand (participates in β ladder)trans-107.2156.1177.259.9-90.5000112.7D205 P207 A227 L228 P232 I235 T255 T262 F263 K265 H285D205-F230 VanDerWaalsContact O-CA 3.22Å; D205-F230 WeakPolarHBondContact O-CA 3.44Å; D205-F230 WeakPolarHBondContact O-CB 3.35Å; P207-F230 HydrophobicContact CB-CB 3.85Å; P207-F230 HydrophobicContact CB-CD1 3.98Å; P207-F230 HydrophobicContact CB-CG 4.18Å; A227-F230 HydrophobicContact CB-CD1 4.1Å; A227-F230 HydrophobicContact CB-CE1 3.89Å; A227-F230 WeakPolarHBondContact O-CE1 3.34Å; L228-F230 VanDerWaalsContact C-N 3.32Å; L228-F230 PolarHBondContact O-N 2.98Å; F230-P232 WeakPolarHBondContact CD2-O 3.34Å; F230-I235 HydrophobicContact CD1-CD1 3.9Å; F230-I235 HydrophobicContact CD2-CB 4.28Å; F230-I235 HydrophobicContact CD2-CD1 4.01Å; F230-I235 HydrophobicContact CE1-CD1 3.8Å; F230-I235 HydrophobicContact CE1-CG2 4.4Å; F230-I235 HydrophobicContact CE2-CB 3.73Å; F230-I235 HydrophobicContact CE2-CD1 3.94Å; F230-I235 HydrophobicContact CE2-CG1 4.42Å; F230-I235 HydrophobicContact CE2-CG2 3.57Å; F230-I235 HydrophobicContact CG-CD1 4.02Å; F230-I235 HydrophobicContact CZ-CB 4.09Å; F230-I235 HydrophobicContact CZ-CD1 3.86Å; F230-I235 HydrophobicContact CZ-CG2 3.5Å; F230-T255 HydrophobicContact CE2-CG2 4.09Å; F230-T255 HydrophobicContact CZ-CG2 3.87Å; F230-T262 WeakPolarHBondContact O-CA 3.38Å; F230-F263 VanDerWaalsContact CD1-O 3.28Å; F230-F263 WeakPolarHBondContact CD1-O 3.3Å; F230-F263 HydrophobicContact CD2-CB 3.91Å; F230-F263 HydrophobicContact CE1-CB 4.24Å; F230-F263 WeakPolarHBondContact CE1-O 3.14Å; F230-F263 HydrophobicContact CE2-CB 3.46Å; F230-F263 VanDerWaalsContact CE2-CB 3.46Å; F230-F263 HydrophobicContact CE2-CG 4.45Å; F230-F263 HydrophobicContact CG-CB 4.45Å; F230-F263 HydrophobicContact CZ-CB 3.62Å; F230-F263 PolarHBondContact N-O 2.82Å; F230-F263 PolarHBondContact O-N 3.4Å; F230-K265 HydrophobicContact CE1-CB 4.33Å; F230-K265 HydrophobicContact CZ-CB 4.11Å; F230-H285 AromaticContact CD2-CD2 3.85Å; F230-H285 AromaticContact CD2-NE2 3.67Å
231Y95.6Very high96.8Very high3 Ų327.5 Ų27.51%0.01214%0.139CC..BIsolated β-bridgetrans-151.6134.9173.6179.9-85.7000109.3D52 T53 R203 T204 D205 G261 F263 H285D52-Y231 HydrophobicContact CB-CE2 4.23Å; T53-Y231 WeakPolarHBondContact OG1-CE2 3.41Å; T53-Y231 PolarHBondContact OG1-OH 2.81Å; R203-Y231 HydrophobicContact CG-CD1 3.97Å; R203-Y231 HydrophobicContact CG-CE1 4.38Å; R203-Y231 VanDerWaalsContact O-CD1 3.32Å; R203-Y231 WeakPolarHBondContact O-CD1 3.44Å; T204-Y231 WeakPolarHBondContact CA-O 3.24Å; T204-Y231 WeakPolarHBondContact CG2-O 3.38Å; D205-Y231 PolarHBondContact N-O 3.36Å; D205-Y231 PolarHBondContact O-N 2.93Å; D205-Y231 VanDerWaalsContact O-N 3.1Å; Y231-G261 WeakPolarHBondContact CD2-O 3.45Å; Y231-F263 HydrophobicContact CD2-CD2 4.41Å; Y231-F263 AromaticContact CD2-CE2 3.97Å; Y231-F263 HydrophobicContact CD2-CE2 3.97Å; Y231-F263 HydrophobicContact CE2-CE2 4.41Å; Y231-H285 PolarHBondContact O-CE1 3.04Å
232P94.8Very high96.8Very high19 Ų1932.1 Ų32.112%0.12316%0.163CC..SBendcis-74.6179.34.331.6-37000113.5D52 F230 E234 H285D52-P232 WeakPolarHBondContact OD2-CB 3.44Å; F230-P232 WeakPolarHBondContact CD2-O 3.34Å; P232-E234 VanDerWaalsContact C-N 3.32Å; P232-E234 PolarHBondContact O-N 2.83Å; P232-H285 PolarHBondContact O-NE2 3.41Å
233A96.1Very high96.5Very high14 Ų1433.5 Ų33.512%0.11618%0.182CC..SBendtrans-70.1-26.1-174.700000113.9D52 I235 T255 F263D52-A233 HydrophobicContact CB-CB 4.28Å; D52-A233 VanDerWaalsContact OD2-CB 3.28Å; D52-A233 WeakPolarHBondContact OD2-CB 3.46Å; D52-A233 PolarHBondContact OD2-N 3.45Å; A233-I235 PolarHBondContact O-N 2.89Å; A233-T255 HydrophobicContact CB-CG2 4.3Å; A233-T255 WeakPolarHBondContact O-CG2 3.25Å; A233-F263 HydrophobicContact CB-CD1 3.66Å; A233-F263 HydrophobicContact CB-CD2 3.66Å; A233-F263 HydrophobicContact CB-CE1 3.65Å; A233-F263 HydrophobicContact CB-CE2 3.66Å; A233-F263 HydrophobicContact CB-CG 3.69Å; A233-F263 HydrophobicContact CB-CZ 3.68Å
234E95.3Very high96.4Very high116 Ų11640.4 Ų40.454%0.54221%0.214SC..  trans-63.9118.4179-169.756.1-141.900109.4W21 P232 H285W21-E234 HydrophobicContact CD2-CG 4.45Å; W21-E234 HydrophobicContact CE3-CG 4.29Å; W21-E234 HydrophobicContact CH2-CB 4.32Å; W21-E234 HydrophobicContact CH2-CG 3.53Å; W21-E234 HydrophobicContact CZ2-CG 3.66Å; W21-E234 HydrophobicContact CZ3-CB 4.22Å; W21-E234 HydrophobicContact CZ3-CG 3.85Å; W21-E234 WeakPolarHBondContact CZ3-O 3.34Å; P232-E234 VanDerWaalsContact C-N 3.32Å; P232-E234 PolarHBondContact O-N 2.83Å; E234-H285 PolarHBondContact O-CD2 3.17Å
235I96.3Very high96.2Very high9 Ų942.5 Ų42.55%0.04623%0.229CC..  trans-154.3142.7-177.9-165.3171000109.3P207 A227 F230 A233 L237 K265 V283 Q284 H285P207-I235 HydrophobicContact CB-CD1 4.03Å; P207-I235 HydrophobicContact CG-CD1 4.1Å; A227-I235 HydrophobicContact CB-CD1 3.68Å; F230-I235 HydrophobicContact CD1-CD1 3.9Å; F230-I235 HydrophobicContact CD2-CB 4.28Å; F230-I235 HydrophobicContact CD2-CD1 4.01Å; F230-I235 HydrophobicContact CE1-CD1 3.8Å; F230-I235 HydrophobicContact CE1-CG2 4.4Å; F230-I235 HydrophobicContact CE2-CB 3.73Å; F230-I235 HydrophobicContact CE2-CD1 3.94Å; F230-I235 HydrophobicContact CE2-CG1 4.42Å; F230-I235 HydrophobicContact CE2-CG2 3.57Å; F230-I235 HydrophobicContact CG-CD1 4.02Å; F230-I235 HydrophobicContact CZ-CB 4.09Å; F230-I235 HydrophobicContact CZ-CD1 3.86Å; F230-I235 HydrophobicContact CZ-CG2 3.5Å; A233-I235 PolarHBondContact O-N 2.89Å; I235-L237 HydrophobicContact CD1-CD1 3.67Å; I235-L237 HydrophobicContact CG1-CD1 3.67Å; I235-L237 HydrophobicContact CG2-CD1 4.18Å; I235-K265 HydrophobicContact CG2-CB 4.24Å; I235-K265 HydrophobicContact CG2-CD 3.57Å; I235-V283 HydrophobicContact CD1-CG1 4.02Å; I235-V283 HydrophobicContact CG1-CG1 4.37Å; I235-Q284 VanDerWaalsContact CG1-O 3.31Å; I235-Q284 WeakPolarHBondContact CG1-O 3.49Å; I235-H285 HydrophobicContact CD1-CB 4.31Å; I235-H285 HydrophobicContact CG1-CB 4.08Å
236T96.9Very high96.1Very high43 Ų4343.6 Ų43.626%0.26423%0.234SC..EExtended strand (participates in β ladder)trans-114.6122.6174.7-61.60000110.5T238 V283 Q284T236-T238 HydrophobicContact CG2-CG2 4.02Å; T236-V283 WeakPolarHBondContact O-CA 3.31Å; T236-Q284 PolarHBondContact N-O 3.06Å; T236-Q284 PolarHBondContact O-N 3.31Å
237L97.5Very high95.6Very high7 Ų746.6 Ų46.64%0.03726%0.258CS..EExtended strand (participates in β ladder)trans-116.4124.4172.3-87.262.1000108.4A227 I235 L252 K265 A267 H282 V283A227-L237 HydrophobicContact CB-CD1 4.04Å; A227-L237 HydrophobicContact CB-CD2 4.21Å; I235-L237 HydrophobicContact CD1-CD1 3.67Å; I235-L237 HydrophobicContact CG1-CD1 3.67Å; I235-L237 HydrophobicContact CG2-CD1 4.18Å; L237-L252 HydrophobicContact CB-CD1 4.1Å; L237-K265 HydrophobicContact CD1-CD 4.29Å; L237-K265 HydrophobicContact CD2-CB 4.39Å; L237-K265 HydrophobicContact CD2-CG 4.41Å; L237-A267 HydrophobicContact CB-CB 4.07Å; L237-A267 HydrophobicContact CD2-CB 4.28Å; L237-H282 WeakPolarHBondContact CA-O 3.27Å; L237-V283 HydrophobicContact CD1-CG1 4.06Å; L237-V283 HydrophobicContact CG-CG2 4.33Å
238T96.7Very high95.2Very high42 Ų4255.7 Ų55.726%0.25830%0.3SS..EExtended strand (participates in β ladder)trans-134.6146.2178.847.60000110.9T236 C281 H282T236-T238 HydrophobicContact CG2-CG2 4.02Å; T238-C281 CarbonylContact O-C 3.54Å; T238-C281 WeakPolarHBondContact O-CA 3.16Å; T238-H282 PolarHBondContact N-O 2.8Å; T238-H282 PolarHBondContact O-N 3.04Å; T238-H282 WeakPolarHBondContact OG1-CB 3.47Å
239W97.5Very high94.7Very high2 Ų258.8 Ų58.81%0.00832%0.317CS..EExtended strand (participates in β ladder)trans-104.6137171.6-82.5103.2000110.1M211 L223 C225 Q246 A267 V269 T280 C281M211-W239 HydrophobicContact CE-CH2 3.27Å; M211-W239 HydrophobicContact CE-CZ2 4.08Å; M211-W239 HydrophobicContact CE-CZ3 3.68Å; M211-W239 HydrophobicContact SD-CH2 4.06Å; L223-W239 HydrophobicContact CB-CH2 3.59Å; L223-W239 HydrophobicContact CB-CZ2 3.87Å; L223-W239 HydrophobicContact CB-CZ3 4.41Å; L223-W239 HydrophobicContact CD1-CH2 4.06Å; L223-W239 HydrophobicContact CD1-CZ3 4.22Å; L223-W239 HydrophobicContact CG-CH2 4.48Å; C225-W239 HydrophobicContact CB-CZ2 3.69Å; W239-Q246 HydrophobicContact CB-CB 4.24Å; W239-Q246 PolarHBondContact O-N 2.96Å; W239-A267 PolarHBondContact NE1-O 3.11Å; W239-V269 HydrophobicContact CB-CG1 4.49Å; W239-V269 HydrophobicContact CD2-CB 4.37Å; W239-V269 HydrophobicContact CD2-CG1 3.56Å; W239-V269 HydrophobicContact CE3-CG1 3.84Å; W239-V269 HydrophobicContact CG-CB 4.18Å; W239-V269 HydrophobicContact CG-CG1 3.87Å; W239-V269 HydrophobicContact CH2-CG1 4.39Å; W239-V269 HydrophobicContact CZ2-CG1 4.17Å; W239-V269 HydrophobicContact CZ3-CG1 4.26Å; W239-T280 WeakPolarHBondContact CA-O 3.49Å; W239-T280 VanDerWaalsContact CE3-C 3.48Å; W239-C281 HydrophobicContact CD2-CB 4.21Å; W239-C281 HydrophobicContact CE3-CB 4.17Å; W239-C281 HydrophobicContact CH2-CB 4.12Å; W239-C281 HydrophobicContact CZ2-CB 4.14Å; W239-C281 HydrophobicContact CZ3-CB 4.12Å
240Q97.3Very high94.5Very high41 Ų4158 Ų5819%0.19231%0.311CS..EExtended strand (participates in β ladder)trans-123.3146.6172.4-69.5-173.8-7.700110.4E244 D245 Y279 T280 H282Q240-E244 CarbonylContact C-O 3.53Å; Q240-E244 VanDerWaalsContact CA-O 3.24Å; Q240-E244 WeakPolarHBondContact CA-O 3.37Å; Q240-D245 VanDerWaalsContact CG-OD1 3.23Å; Q240-D245 WeakPolarHBondContact CG-OD1 3.49Å; Q240-D245 PolarHBondContact NE2-OD1 3.08Å; Q240-Y279 CarbonylContact O-C 3.55Å; Q240-Y279 VanDerWaalsContact O-CA 3.25Å; Q240-Y279 WeakPolarHBondContact O-CA 3.33Å; Q240-T280 PolarHBondContact N-O 2.83Å; Q240-T280 PolarHBondContact O-N 3.42Å; Q240-H282 PolarHBondContact OE1-NE2 3.25Å
241R96.6Very high94.5Very high72 Ų7263.6 Ų63.627%0.27234%0.337SS..EExtended strand (participates in β ladder)trans-118.5117.1169.3-176.9-171.6-176.9175.22.6108.4G243 E244 Q246 R278 Y279R241-G243 PolarHBondContact O-N 3.05Å; R241-E244 PolarHBondContact N-O 3.44Å; R241-E244 PolarHBondContact O-N 3.22Å; R241-Q246 HydrophobicContact CB-CG 3.93Å; R241-R278 WeakPolarHBondContact CA-O 3.45Å; R241-R278 HydrophobicContact CG-CB 4.43Å; R241-Y279 HydrophobicContact CB-CD1 4.08Å; R241-Y279 HydrophobicContact CB-CE1 3.89Å; R241-Y279 HydrophobicContact CG-CD1 4.43Å; R241-Y279 HydrophobicContact CG-CD2 4.5Å; R241-Y279 HydrophobicContact CG-CE1 4.06Å; R241-Y279 HydrophobicContact CG-CE2 4.11Å
242D93.9Very high94.5Very high97 Ų9767.7 Ų67.752%0.51936%0.358SS..THydrogen-bonded Turntrans5028.8-174.9-51.4-57000114.2R278D242-R278 PolarHBondContact N-O 3.48Å; D242-R278 WeakPolarHBondContact OD1-CB 3.41Å; D242-R278 IonicContact OD1-NE 2.82Å; D242-R278 PolarHBondContact OD1-NE 2.93Å; D242-R278 IonicContact OD2-CZ 3.58Å; D242-R278 IonicContact OD2-NE 3.68Å; D242-R278 PolarHBondContact OD2-NE 3.3Å; D242-R278 IonicContact OD2-NH2 2.8Å; D242-R278 PolarHBondContact OD2-NH2 2.95Å
243G90.2Very high94.6Very high50 Ų5068.4 Ų68.452%0.51536%0.362SS..THydrogen-bonded Turntrans92.1-0.9-177.700000115.7R241R241-G243 PolarHBondContact O-N 3.05Å
244E94.6Very high94.6Very high145 Ų14575.9 Ų75.968%0.67840%0.395SS*.EExtended strand (participates in β ladder)trans-98.1128.6175.8-63.7-174.3170.100111.8Q240 R241 Q246Q240-E244 CarbonylContact C-O 3.53Å; Q240-E244 VanDerWaalsContact CA-O 3.24Å; Q240-E244 WeakPolarHBondContact CA-O 3.37Å; R241-E244 PolarHBondContact N-O 3.44Å; R241-E244 PolarHBondContact O-N 3.22Å; E244-Q246 PolarHBondContact O-NE2 3.14Å
245D94.6Very high94.7Very high98 Ų9872.6 Ų72.652%0.52438%0.383SS..EExtended strand (participates in β ladder)trans-62.6135.5-178.9-67.8-25.4000112.4Q240Q240-D245 VanDerWaalsContact CG-OD1 3.23Å; Q240-D245 WeakPolarHBondContact CG-OD1 3.49Å; Q240-D245 PolarHBondContact NE2-OD1 3.08Å
246Q94.2Very high94.8Very high24 Ų2476.7 Ų76.711%0.11240%0.398CS..  trans-107.838.8-177-57.7-61.8-7100112.2W239 R241 E244 Q248 D249 T250 Y279W239-Q246 HydrophobicContact CB-CB 4.24Å; W239-Q246 PolarHBondContact O-N 2.96Å; R241-Q246 HydrophobicContact CB-CG 3.93Å; E244-Q246 PolarHBondContact O-NE2 3.14Å; Q246-Q248 VanDerWaalsContact C-N 3.3Å; Q246-Q248 PolarHBondContact O-N 3.37Å; Q246-D249 PolarHBondContact O-N 3.26Å; Q246-T250 WeakPolarHBondContact O-CB 3.45Å; Q246-T250 PolarHBondContact O-N 3.16Å; Q246-T250 VanDerWaalsContact O-N 3.11Å; Q246-T250 PolarHBondContact O-OG1 3.33Å; Q246-Y279 HydrophobicContact CG-CE1 4.38Å
247T88.7Confident94.8Very high109 Ų10979 Ų7967%0.66941%0.414SS*.THydrogen-bonded Turntrans-58.9-35.8-169.8-47.40000113.9
248Q88.9Confident94.7Very high192 Ų19281 Ų8190%0.89743%0.431SS*.THydrogen-bonded Turntrans-75.7-32.1-178.5-65.6-175.69.900113.1Q246 T250Q246-Q248 VanDerWaalsContact C-N 3.3Å; Q246-Q248 PolarHBondContact O-N 3.37Å; Q248-T250 VanDerWaalsContact C-N 3.34Å
249D87.5Confident94.5Very high110 Ų11082.6 Ų82.659%0.58846%0.456SS*.THydrogen-bonded Turntrans-93.51.2-177.9-57-50000112.4Q246Q246-D249 PolarHBondContact O-N 3.26Å
250T94.4Very high94.3Very high26 Ų2687.4 Ų87.416%0.1648%0.482CS..EExtended strand (participates in β ladder)trans-95.1120.4179.8-63.80000110.6Q246 Q248 L252 A267 S268Q246-T250 WeakPolarHBondContact O-CB 3.45Å; Q246-T250 PolarHBondContact O-N 3.16Å; Q246-T250 VanDerWaalsContact O-N 3.11Å; Q246-T250 PolarHBondContact O-OG1 3.33Å; Q248-T250 VanDerWaalsContact C-N 3.34Å; T250-L252 HydrophobicContact CG2-CB 4.37Å; T250-L252 PolarHBondContact O-N 3.49Å; T250-A267 HydrophobicContact CG2-CB 3.98Å; T250-S268 CarbonylContact C-O 3.59Å; T250-S268 WeakPolarHBondContact CA-O 3.34Å
251E96.2Very high94Very high116 Ų11687.4 Ų87.454%0.54249%0.493SS..EExtended strand (participates in β ladder)trans-78.5109.9162.7-173.7-174.7-175.800108.8W266 A267 S268E251-W266 HydrophobicContact CB-CZ3 4.29Å; E251-W266 VanDerWaalsContact CD-CH2 3.48Å; E251-W266 HydrophobicContact CG-CH2 3.97Å; E251-W266 HydrophobicContact CG-CZ3 3.88Å; E251-W266 WeakPolarHBondContact OE1-CH2 3.3Å; E251-A267 CarbonylContact O-C 3.59Å; E251-A267 WeakPolarHBondContact O-CA 3.24Å; E251-S268 PolarHBondContact N-O 2.99Å; E251-S268 PolarHBondContact O-N 3.03Å; E251-S268 PolarHBondContact OE2-OG 3.2Å
252L96.4Very high94Very high89 Ų8984.6 Ų84.647%0.46648%0.484SS..EExtended strand (participates in β ladder)trans-114.2119.4178.8-17568.7000109.8L237 T250 K265 A267L237-L252 HydrophobicContact CB-CD1 4.1Å; T250-L252 HydrophobicContact CG2-CB 4.37Å; T250-L252 PolarHBondContact O-N 3.49Å; L252-K265 HydrophobicContact CD1-CD 4.46Å; L252-A267 HydrophobicContact CD1-CB 3.61Å
253V96.6Very high94.2Very high34 Ų3481.2 Ų81.221%0.20646%0.464CS..PPolyproline II helixtrans-82.7153.2174.5-65.20000112.1K265 W266V253-K265 HydrophobicContact CG2-CG 4.43Å; V253-K265 VanDerWaalsContact O-CE 3.31Å; V253-K265 WeakPolarHBondContact O-CE 3.37Å; V253-K265 WeakPolarHBondContact O-CG 3.43Å; V253-K265 PolarHBondContact O-NZ 3.05Å; V253-W266 HydrophobicContact CB-CD2 4.46Å; V253-W266 HydrophobicContact CB-CZ2 4.37Å; V253-W266 HydrophobicContact CG1-CD2 3.95Å; V253-W266 HydrophobicContact CG1-CE3 4.22Å; V253-W266 HydrophobicContact CG1-CH2 3.49Å; V253-W266 VanDerWaalsContact CG1-CH2 3.49Å; V253-W266 HydrophobicContact CG1-CZ2 3.15Å; V253-W266 HydrophobicContact CG1-CZ3 3.98Å; V253-W266 HydrophobicContact CG2-CD2 3.71Å; V253-W266 HydrophobicContact CG2-CE3 4.4Å; V253-W266 HydrophobicContact CG2-CG 3.72Å; V253-W266 HydrophobicContact CG2-CZ2 4.37Å; V253-W266 WeakPolarHBondContact CG2-O 3.38Å; V253-W266 PolarHBondContact N-O 3.17Å
254E96.5Very high94.5Very high172 Ų17280.9 Ų80.980%0.80445%0.449SS*.PPolyproline II helixtrans-57.3149.3167.4-67.7-175.6171.900111.2R256E254-R256 PolarHBondContact O-N 2.95Å
255T97.7Very high94.7Very high47 Ų4775 Ų7529%0.28842%0.422SS..PPolyproline II helixtrans-68.8129.8174.2-56.60000108.5F230 A233 F263 K265F230-T255 HydrophobicContact CE2-CG2 4.09Å; F230-T255 HydrophobicContact CZ-CG2 3.87Å; A233-T255 HydrophobicContact CB-CG2 4.3Å; A233-T255 WeakPolarHBondContact O-CG2 3.25Å; T255-F263 HydrophobicContact CG2-CB 3.79Å; T255-F263 HydrophobicContact CG2-CD1 3.92Å; T255-F263 HydrophobicContact CG2-CG 4.13Å; T255-K265 WeakPolarHBondContact OG1-CD 3.46Å; T255-K265 PolarHBondContact OG1-NZ 3.33Å
256R97.1Very high94.9Very high95 Ų9571.6 Ų71.636%0.35840%0.401SS..EExtended strand (participates in β ladder)trans-125.8144.5-174.668.3-167.2-179.1-174.84.3111.3E254 F263 Q264E254-R256 PolarHBondContact O-N 2.95Å; R256-F263 WeakPolarHBondContact O-CA 3.16Å; R256-Q264 HydrophobicContact CG-CG 3.58Å; R256-Q264 PolarHBondContact N-O 2.72Å; R256-Q264 WeakPolarHBondContact O-CG 3.5Å; R256-Q264 PolarHBondContact O-N 3.28Å
257P96.9Very high95.1Very high92 Ų9270.5 Ų70.560%0.59740%0.396SS*.EExtended strand (participates in β ladder)trans-68.2145.3177.428.5-34.4000111F263P257-F263 HydrophobicContact CB-CE1 4.28Å
258A96.1Very high95.5Very high48 Ų4865.4 Ų65.440%0.39737%0.365SS..  trans-88.9-16.6173.600000113.1T262A258-T262 PolarHBondContact N-O 2.81Å
259G92.7Very high95.9Very high76 Ų7656.4 Ų56.478%0.78432%0.323SS*.SBendtrans97.2-9.517900000114.9
260D92.3Very high96.3Very high103 Ų10354.8 Ų54.855%0.55132%0.317SS*.SBendtrans-103.412.7176.762-1.7000113T262D260-T262 WeakPolarHBondContact OD1-CB 3.18Å; D260-T262 PolarHBondContact OD1-N 3.2Å; D260-T262 PolarHBondContact OD1-OG1 3.31Å; D260-T262 PolarHBondContact OD2-OG1 3.23Å
261G91.3Very high96.4Very high41 Ų4153.5 Ų53.542%0.42331%0.309SS..SBendtrans86.22.7-173.500000114.4Y231Y231-G261 WeakPolarHBondContact CD2-O 3.45Å
262T96.4Very high96.3Very high13 Ų1350.1 Ų50.18%0.0830%0.298CS..  trans-105.8172.8172.273.30000112.3S229 F230 A258 D260S229-T262 WeakPolarHBondContact CA-OG1 3.47Å; F230-T262 WeakPolarHBondContact O-CA 3.38Å; A258-T262 PolarHBondContact N-O 2.81Å; D260-T262 WeakPolarHBondContact OD1-CB 3.18Å; D260-T262 PolarHBondContact OD1-N 3.2Å; D260-T262 PolarHBondContact OD1-OG1 3.31Å; D260-T262 PolarHBondContact OD2-OG1 3.23Å
263F98Very high96.1Very high25 Ų2548.6 Ų48.611%0.1129%0.294CS..EExtended strand (participates in β ladder)trans-120.7162-177.9-63.8-85.7000112.2D52 S229 F230 Y231 A233 T255 R256 P257D52-F263 HydrophobicContact CB-CE2 3.79Å; D52-F263 HydrophobicContact CB-CZ 3.65Å; S229-F263 PolarHBondContact N-O 3.43Å; F230-F263 VanDerWaalsContact CD1-O 3.28Å; F230-F263 WeakPolarHBondContact CD1-O 3.3Å; F230-F263 HydrophobicContact CD2-CB 3.91Å; F230-F263 HydrophobicContact CE1-CB 4.24Å; F230-F263 WeakPolarHBondContact CE1-O 3.14Å; F230-F263 HydrophobicContact CE2-CB 3.46Å; F230-F263 VanDerWaalsContact CE2-CB 3.46Å; F230-F263 HydrophobicContact CE2-CG 4.45Å; F230-F263 HydrophobicContact CG-CB 4.45Å; F230-F263 HydrophobicContact CZ-CB 3.62Å; F230-F263 PolarHBondContact N-O 2.82Å; F230-F263 PolarHBondContact O-N 3.4Å; Y231-F263 HydrophobicContact CD2-CD2 4.41Å; Y231-F263 AromaticContact CD2-CE2 3.97Å; Y231-F263 HydrophobicContact CD2-CE2 3.97Å; Y231-F263 HydrophobicContact CE2-CE2 4.41Å; A233-F263 HydrophobicContact CB-CD1 3.66Å; A233-F263 HydrophobicContact CB-CD2 3.66Å; A233-F263 HydrophobicContact CB-CE1 3.65Å; A233-F263 HydrophobicContact CB-CE2 3.66Å; A233-F263 HydrophobicContact CB-CG 3.69Å; A233-F263 HydrophobicContact CB-CZ 3.68Å; T255-F263 HydrophobicContact CG2-CB 3.79Å; T255-F263 HydrophobicContact CG2-CD1 3.92Å; T255-F263 HydrophobicContact CG2-CG 4.13Å; R256-F263 WeakPolarHBondContact O-CA 3.16Å; P257-F263 HydrophobicContact CB-CE1 4.28Å
264Q98.1Very high95.7Very high44 Ų4450.1 Ų50.121%0.20632%0.317CS..EExtended strand (participates in β ladder)trans-141147174.343.6166.4-20.300110.1A227 L228 R256A227-Q264 CarbonylContact O-C 3.51Å; A227-Q264 VanDerWaalsContact O-CA 3.3Å; A227-Q264 WeakPolarHBondContact O-CA 3.27Å; L228-Q264 HydrophobicContact CD2-CB 3.57Å; R256-Q264 HydrophobicContact CG-CG 3.58Å; R256-Q264 PolarHBondContact N-O 2.72Å; R256-Q264 WeakPolarHBondContact O-CG 3.5Å; R256-Q264 PolarHBondContact O-N 3.28Å
265K98.4Very high95.6Very high22 Ų2244.7 Ų44.710%0.09629%0.292CS..EExtended strand (participates in β ladder)trans-151.6153.6177.3-162.9-176.8-171.4700109A227 F230 I235 L237 L252 V253 T255A227-K265 PolarHBondContact N-O 3.23Å; A227-K265 PolarHBondContact O-N 3.31Å; A227-K265 VanDerWaalsContact O-O 3.07Å; F230-K265 HydrophobicContact CE1-CB 4.33Å; F230-K265 HydrophobicContact CZ-CB 4.11Å; I235-K265 HydrophobicContact CG2-CB 4.24Å; I235-K265 HydrophobicContact CG2-CD 3.57Å; L237-K265 HydrophobicContact CD1-CD 4.29Å; L237-K265 HydrophobicContact CD2-CB 4.39Å; L237-K265 HydrophobicContact CD2-CG 4.41Å; L252-K265 HydrophobicContact CD1-CD 4.46Å; V253-K265 HydrophobicContact CG2-CG 4.43Å; V253-K265 VanDerWaalsContact O-CE 3.31Å; V253-K265 WeakPolarHBondContact O-CE 3.37Å; V253-K265 WeakPolarHBondContact O-CG 3.43Å; V253-K265 PolarHBondContact O-NZ 3.05Å; T255-K265 WeakPolarHBondContact OG1-CD 3.46Å; T255-K265 PolarHBondContact OG1-NZ 3.33Å
266W98Very high95.4Very high26 Ų2643.3 Ų43.310%0.09828%0.282CS..EExtended strand (participates in β ladder)trans-142.5157.8169.158.9-99.4000111.4R224 C225 W226 E251 V253 S268R224-W266 HydrophobicContact CG-CB 4.03Å; R224-W266 HydrophobicContact CG-CD2 4.19Å; R224-W266 HydrophobicContact CG-CE3 3.97Å; R224-W266 HydrophobicContact CG-CG 4.27Å; C225-W266 CarbonylContact O-C 3.52Å; C225-W266 WeakPolarHBondContact O-CA 3.31Å; C225-W266 VanDerWaalsContact O-CB 3.26Å; C225-W266 WeakPolarHBondContact O-CB 3.29Å; W226-W266 HydrophobicContact CD2-CB 3.93Å; W226-W266 HydrophobicContact CD2-CG 4.44Å; W226-W266 HydrophobicContact CE3-CB 3.85Å; W226-W266 AromaticContact CE3-CD1 3.84Å; W226-W266 HydrophobicContact CE3-CG 4.15Å; W226-W266 HydrophobicContact CG-CB 4.36Å; W226-W266 AromaticContact CH2-CD1 3.62Å; W226-W266 HydrophobicContact CH2-CG 4.24Å; W226-W266 HydrophobicContact CZ3-CB 4.27Å; W226-W266 AromaticContact CZ3-CD1 3.37Å; W226-W266 HydrophobicContact CZ3-CG 4.06Å; E251-W266 HydrophobicContact CB-CZ3 4.29Å; E251-W266 VanDerWaalsContact CD-CH2 3.48Å; E251-W266 HydrophobicContact CG-CH2 3.97Å; E251-W266 HydrophobicContact CG-CZ3 3.88Å; E251-W266 WeakPolarHBondContact OE1-CH2 3.3Å; V253-W266 HydrophobicContact CB-CD2 4.46Å; V253-W266 HydrophobicContact CB-CZ2 4.37Å; V253-W266 HydrophobicContact CG1-CD2 3.95Å; V253-W266 HydrophobicContact CG1-CE3 4.22Å; V253-W266 HydrophobicContact CG1-CH2 3.49Å; V253-W266 VanDerWaalsContact CG1-CH2 3.49Å; V253-W266 HydrophobicContact CG1-CZ2 3.15Å; V253-W266 HydrophobicContact CG1-CZ3 3.98Å; V253-W266 HydrophobicContact CG2-CD2 3.71Å; V253-W266 HydrophobicContact CG2-CE3 4.4Å; V253-W266 HydrophobicContact CG2-CG 3.72Å; V253-W266 HydrophobicContact CG2-CZ2 4.37Å; V253-W266 WeakPolarHBondContact CG2-O 3.38Å; V253-W266 PolarHBondContact N-O 3.17Å; W266-S268 WeakPolarHBondContact CZ3-OG 3.48Å
267A98Very high95.2Very high0 Ų043.4 Ų43.40%029%0.287CS..EExtended strand (participates in β ladder)trans-131.6132.6173.200000108.6R224 C225 L237 W239 T250 E251 L252R224-A267 WeakPolarHBondContact CA-O 3.42Å; C225-A267 PolarHBondContact N-O 2.86Å; C225-A267 PolarHBondContact O-N 2.84Å; L237-A267 HydrophobicContact CB-CB 4.07Å; L237-A267 HydrophobicContact CD2-CB 4.28Å; W239-A267 PolarHBondContact NE1-O 3.11Å; T250-A267 HydrophobicContact CG2-CB 3.98Å; E251-A267 CarbonylContact O-C 3.59Å; E251-A267 WeakPolarHBondContact O-CA 3.24Å; L252-A267 HydrophobicContact CD1-CB 3.61Å
268S97.3Very high95.1Very high3 Ų344 Ų442%0.02128%0.277CS..EExtended strand (participates in β ladder)trans-125.5151.117449.40000113.8L223 T250 E251 W266L223-S268 CarbonylContact O-C 3.54Å; L223-S268 WeakPolarHBondContact O-CA 3.4Å; L223-S268 WeakPolarHBondContact O-CB 3.32Å; T250-S268 CarbonylContact C-O 3.59Å; T250-S268 WeakPolarHBondContact CA-O 3.34Å; E251-S268 PolarHBondContact N-O 2.99Å; E251-S268 PolarHBondContact O-N 3.03Å; E251-S268 PolarHBondContact OE2-OG 3.2Å; W266-S268 WeakPolarHBondContact CZ3-OG 3.48Å
269V97.3Very high95.2Very high2 Ų242 Ų421%0.01226%0.259CS..EExtended strand (participates in β ladder)trans-134.9142.6177.462.40000108.9T222 L223 W239 V271 Y279T222-V269 WeakPolarHBondContact CA-O 3.29Å; L223-V269 HydrophobicContact CB-CG1 4.33Å; L223-V269 PolarHBondContact N-O 3.46Å; L223-V269 PolarHBondContact O-N 2.84Å; W239-V269 HydrophobicContact CB-CG1 4.49Å; W239-V269 HydrophobicContact CD2-CB 4.37Å; W239-V269 HydrophobicContact CD2-CG1 3.56Å; W239-V269 HydrophobicContact CE3-CG1 3.84Å; W239-V269 HydrophobicContact CG-CB 4.18Å; W239-V269 HydrophobicContact CG-CG1 3.87Å; W239-V269 HydrophobicContact CH2-CG1 4.39Å; W239-V269 HydrophobicContact CZ2-CG1 4.17Å; W239-V269 HydrophobicContact CZ3-CG1 4.26Å; V269-V271 HydrophobicContact CG1-CG1 3.77Å; V269-V271 HydrophobicContact CG2-CG1 4.43Å; V269-Y279 HydrophobicContact CG1-CD1 4.04Å; V269-Y279 HydrophobicContact CG1-CE1 4.48Å; V269-Y279 HydrophobicContact CG2-CD1 4.35Å; V269-Y279 HydrophobicContact CG2-CE1 4.03Å
270V96.6Very high95.4Very high76 Ų7639 Ų3946%0.46123%0.225SC..EExtended strand (participates in β ladder)trans-84.7127.8170.9-178.50000108.1E220 A221E220-V270 HydrophobicContact CB-CG1 4.1Å; E220-V270 HydrophobicContact CG-CG1 4.31Å; A221-V270 WeakPolarHBondContact O-CA 3.47Å
271V95.8Very high95.6Very high0 Ų034.1 Ų34.10%020%0.199CC..EExtended strand (participates in β ladder)trans-126.1144.2-176-52.40000110.5E220 A221 L223 V269 E276 Y279E220-V271 WeakPolarHBondContact CA-O 3.26Å; A221-V271 HydrophobicContact CB-CG2 4.34Å; A221-V271 PolarHBondContact N-O 3.24Å; A221-V271 WeakPolarHBondContact O-CG2 3.07Å; A221-V271 PolarHBondContact O-N 3.22Å; L223-V271 HydrophobicContact CD1-CG1 4Å; L223-V271 HydrophobicContact CD1-CG2 4.03Å; L223-V271 HydrophobicContact CG-CG1 4.21Å; L223-V271 HydrophobicContact CG-CG2 3.87Å; V269-V271 HydrophobicContact CG1-CG1 3.77Å; V269-V271 HydrophobicContact CG2-CG1 4.43Å; V271-E276 HydrophobicContact CG2-CG 3.96Å; V271-Y279 HydrophobicContact CB-CD2 4.01Å; V271-Y279 HydrophobicContact CB-CE2 3.72Å; V271-Y279 HydrophobicContact CG1-CD1 3.72Å; V271-Y279 HydrophobicContact CG1-CD2 3.59Å; V271-Y279 HydrophobicContact CG1-CE1 3.68Å; V271-Y279 HydrophobicContact CG1-CE2 3.58Å; V271-Y279 HydrophobicContact CG1-CG 3.66Å
272P95.2Very high95.9Very high45 Ų4533.7 Ų33.729%0.29219%0.186SC..EExtended strand (participates in β ladder)trans-63.8138.4170.4-2032.1000110.9H219 G274 Q275H219-P272 CarbonylContact O-C 3.46Å; H219-P272 WeakPolarHBondContact O-CA 3.44Å; P272-G274 PolarHBondContact O-N 3.46Å; P272-Q275 HydrophobicContact CB-CB 4.37Å; P272-Q275 HydrophobicContact CB-CG 4.16Å; P272-Q275 WeakPolarHBondContact O-CB 3.34Å; P272-Q275 PolarHBondContact O-N 3.27Å
273S90.9Very high96Very high56 Ų5633.1 Ų33.139%0.39218%0.182SC..THydrogen-bonded Turntrans-56.4132.2177.3-60.50000111.3H219 E220 Q275 E276H219-S273 PolarHBondContact O-N 3.24Å; H219-S273 PolarHBondContact O-OG 3.49Å; E220-S273 PolarHBondContact N-OG 2.93Å; S273-Q275 VanDerWaalsContact C-N 3.31Å; S273-E276 WeakPolarHBondContact CA-OE1 3.37Å
274G89.6Confident95.9Very high67 Ų6735.3 Ų35.369%0.69119%0.193SC*.THydrogen-bonded Turntrans84.5-3.5-176.500000114.8P272 E276P272-G274 PolarHBondContact O-N 3.46Å; G274-E276 WeakPolarHBondContact CA-OE2 3.5Å; G274-E276 VanDerWaalsContact N-CD 3.3Å; G274-E276 PolarHBondContact N-OE1 2.96Å; G274-E276 PolarHBondContact N-OE2 2.79Å
275Q93.8Very high95.8Very high57 Ų5733.8 Ų33.827%0.26619%0.186SC..  trans-104.36.5175.4-60.5-168.339.500113.3P272 S273 Q277 R278 Y279P272-Q275 HydrophobicContact CB-CB 4.37Å; P272-Q275 HydrophobicContact CB-CG 4.16Å; P272-Q275 WeakPolarHBondContact O-CB 3.34Å; P272-Q275 PolarHBondContact O-N 3.27Å; S273-Q275 VanDerWaalsContact C-N 3.31Å; Q275-Q277 PolarHBondContact O-N 3.01Å; Q275-Q277 VanDerWaalsContact O-N 3.12Å; Q275-R278 WeakPolarHBondContact O-CB 3.3Å; Q275-R278 PolarHBondContact O-N 3.33Å; Q275-Y279 HydrophobicContact CB-CE2 4.45Å; Q275-Y279 WeakPolarHBondContact O-CD2 3.45Å
276E93.6Very high95.5Very high19 Ų1935.9 Ų35.99%0.08920%0.196CC..G310 helixtrans-55.7-35.8-174.2-58.579.7-175.100112.1L223 V271 S273 G274 R278 Y279 W296L223-E276 HydrophobicContact CD1-CB 4.07Å; L223-E276 HydrophobicContact CD1-CG 4.42Å; L223-E276 HydrophobicContact CD2-CG 4.29Å; V271-E276 HydrophobicContact CG2-CG 3.96Å; S273-E276 WeakPolarHBondContact CA-OE1 3.37Å; G274-E276 WeakPolarHBondContact CA-OE2 3.5Å; G274-E276 VanDerWaalsContact N-CD 3.3Å; G274-E276 PolarHBondContact N-OE1 2.96Å; G274-E276 PolarHBondContact N-OE2 2.79Å; E276-R278 PolarHBondContact O-N 2.84Å; E276-Y279 PolarHBondContact O-N 3.09Å; E276-Y279 VanDerWaalsContact O-N 3.1Å; E276-W296 HydrophobicContact CB-CD2 4.22Å; E276-W296 HydrophobicContact CB-CE3 3.36Å; E276-W296 HydrophobicContact CB-CZ3 3.79Å; E276-W296 HydrophobicContact CG-CD2 4.46Å; E276-W296 HydrophobicContact CG-CE3 3.74Å; E276-W296 HydrophobicContact CG-CZ3 3.79Å
277Q93.3Very high95.2Very high97 Ų9735.6 Ų35.645%0.45320%0.202SC..G310 helixtrans-68.5-17.6-179.5-64-57.3-42.300114.4Q275 Y279 W296Q275-Q277 PolarHBondContact O-N 3.01Å; Q275-Q277 VanDerWaalsContact O-N 3.12Å; Q277-Y279 VanDerWaalsContact C-N 3.25Å; Q277-W296 PolarHBondContact NE2-O 2.76Å
278R95.4Very high95Very high104 Ų10436.8 Ų36.839%0.39221%0.208SC..G310 helixtrans-77.7-15.7174.7-64.5175.166.81805.8112.1R241 D242 Q275 E276R241-R278 WeakPolarHBondContact CA-O 3.45Å; R241-R278 HydrophobicContact CG-CB 4.43Å; D242-R278 PolarHBondContact N-O 3.48Å; D242-R278 WeakPolarHBondContact OD1-CB 3.41Å; D242-R278 IonicContact OD1-NE 2.82Å; D242-R278 PolarHBondContact OD1-NE 2.93Å; D242-R278 IonicContact OD2-CZ 3.58Å; D242-R278 IonicContact OD2-NE 3.68Å; D242-R278 PolarHBondContact OD2-NE 3.3Å; D242-R278 IonicContact OD2-NH2 2.8Å; D242-R278 PolarHBondContact OD2-NH2 2.95Å; Q275-R278 WeakPolarHBondContact O-CB 3.3Å; Q275-R278 PolarHBondContact O-N 3.33Å; E276-R278 PolarHBondContact O-N 2.84Å
279Y96.5Very high94.8Very high7 Ų742.9 Ų42.93%0.02725%0.247CC..EExtended strand (participates in β ladder)trans-98132.4-177.7-68.2-100.8000111.1Q240 R241 Q246 V269 V271 Q275 E276 Q277Q240-Y279 CarbonylContact O-C 3.55Å; Q240-Y279 VanDerWaalsContact O-CA 3.25Å; Q240-Y279 WeakPolarHBondContact O-CA 3.33Å; R241-Y279 HydrophobicContact CB-CD1 4.08Å; R241-Y279 HydrophobicContact CB-CE1 3.89Å; R241-Y279 HydrophobicContact CG-CD1 4.43Å; R241-Y279 HydrophobicContact CG-CD2 4.5Å; R241-Y279 HydrophobicContact CG-CE1 4.06Å; R241-Y279 HydrophobicContact CG-CE2 4.11Å; Q246-Y279 HydrophobicContact CG-CE1 4.38Å; V269-Y279 HydrophobicContact CG1-CD1 4.04Å; V269-Y279 HydrophobicContact CG1-CE1 4.48Å; V269-Y279 HydrophobicContact CG2-CD1 4.35Å; V269-Y279 HydrophobicContact CG2-CE1 4.03Å; V271-Y279 HydrophobicContact CB-CD2 4.01Å; V271-Y279 HydrophobicContact CB-CE2 3.72Å; V271-Y279 HydrophobicContact CG1-CD1 3.72Å; V271-Y279 HydrophobicContact CG1-CD2 3.59Å; V271-Y279 HydrophobicContact CG1-CE1 3.68Å; V271-Y279 HydrophobicContact CG1-CE2 3.58Å; V271-Y279 HydrophobicContact CG1-CG 3.66Å; Q275-Y279 HydrophobicContact CB-CE2 4.45Å; Q275-Y279 WeakPolarHBondContact O-CD2 3.45Å; E276-Y279 PolarHBondContact O-N 3.09Å; E276-Y279 VanDerWaalsContact O-N 3.1Å; Q277-Y279 VanDerWaalsContact C-N 3.25Å
280T97.4Very high94.6Very high12 Ų1250.6 Ų50.67%0.07428%0.281CS..EExtended strand (participates in β ladder)trans-125.2135.6175.746.80000110.3W239 Q240 H282 T293 L294 R295W239-T280 WeakPolarHBondContact CA-O 3.49Å; W239-T280 VanDerWaalsContact CE3-C 3.48Å; Q240-T280 PolarHBondContact N-O 2.83Å; Q240-T280 PolarHBondContact O-N 3.42Å; T280-H282 PolarHBondContact OG1-NE2 2.87Å; T280-T293 HydrophobicContact CG2-CG2 3.87Å; T280-L294 CarbonylContact C-O 3.5Å; T280-L294 WeakPolarHBondContact CA-O 3.38Å; T280-R295 HydrophobicContact CG2-CG 3.54Å; T280-R295 VanDerWaalsContact CG2-NE 3.33Å
281C97.7Very high94.5Very high0 Ų050.8 Ų50.80%028%0.283CS..EExtended strand (participates in β ladder)trans-95.2130.3168.31750000109.4M211 C225 T238 W239 T293 L294M211-C281 HydrophobicContact CE-CB 3.36Å; C225-C281 HydrophobicContact CB-CB 3.51Å; C225-C281 WeakPolarHBondContact CB-SG 3.34Å; C225-C281 WeakPolarHBondContact SG-CB 3.03Å; C225-C281 CovalentContact SG-SG 2.03Å; C225-C281 PolarHBondContact SG-SG 3Å; T238-C281 CarbonylContact O-C 3.54Å; T238-C281 WeakPolarHBondContact O-CA 3.16Å; W239-C281 HydrophobicContact CD2-CB 4.21Å; W239-C281 HydrophobicContact CE3-CB 4.17Å; W239-C281 HydrophobicContact CH2-CB 4.12Å; W239-C281 HydrophobicContact CZ2-CB 4.14Å; W239-C281 HydrophobicContact CZ3-CB 4.12Å; C281-T293 CarbonylContact O-C 3.55Å; C281-T293 WeakPolarHBondContact O-CA 3.37Å; C281-L294 HydrophobicContact CB-CB 4.29Å; C281-L294 PolarHBondContact N-O 2.83Å; C281-L294 PolarHBondContact O-N 3.25Å
282H97.3Very high94.5Very high33 Ų3353.7 Ų53.715%0.15330%0.299CS..EExtended strand (participates in β ladder)trans-109.7126177.2-65-110.9000109.5L237 T238 Q240 T280 L292 T293L237-H282 WeakPolarHBondContact CA-O 3.27Å; T238-H282 PolarHBondContact N-O 2.8Å; T238-H282 PolarHBondContact O-N 3.04Å; T238-H282 WeakPolarHBondContact OG1-CB 3.47Å; Q240-H282 PolarHBondContact OE1-NE2 3.25Å; T280-H282 PolarHBondContact OG1-NE2 2.87Å; H282-L292 CarbonylContact C-O 3.6Å; H282-L292 WeakPolarHBondContact CA-O 3.39Å; H282-T293 PolarHBondContact CE1-OG1 3.4Å; H282-T293 PolarHBondContact ND1-OG1 2.84Å
283V97.7Very high94.6Very high0 Ų055.3 Ų55.30%031%0.308CS..EExtended strand (participates in β ladder)trans-118.5121.3-178.4-174.40000108.9P207 T209 I235 T236 L237 L288 P291 L292 L294P207-V283 HydrophobicContact CG-CG1 3.97Å; T209-V283 HydrophobicContact CG2-CB 4.48Å; T209-V283 HydrophobicContact CG2-CG1 4.24Å; T209-V283 HydrophobicContact CG2-CG2 4.09Å; I235-V283 HydrophobicContact CD1-CG1 4.02Å; I235-V283 HydrophobicContact CG1-CG1 4.37Å; T236-V283 WeakPolarHBondContact O-CA 3.31Å; L237-V283 HydrophobicContact CD1-CG1 4.06Å; L237-V283 HydrophobicContact CG-CG2 4.33Å; V283-L288 HydrophobicContact CG1-CD1 4.16Å; V283-P291 WeakPolarHBondContact O-CA 3.23Å; V283-L292 HydrophobicContact CB-CB 4.33Å; V283-L292 PolarHBondContact N-O 3.14Å; V283-L292 PolarHBondContact O-N 3.19Å; V283-L294 HydrophobicContact CG2-CD1 3.96Å
284Q97Very high94.8Very high72 Ų7254.4 Ų54.434%0.33630%0.298SS..EExtended strand (participates in β ladder)trans-117.7128.8174-52.7-179.217.600109I235 T236 P291I235-Q284 VanDerWaalsContact CG1-O 3.31Å; I235-Q284 WeakPolarHBondContact CG1-O 3.49Å; T236-Q284 PolarHBondContact N-O 3.06Å; T236-Q284 PolarHBondContact O-N 3.31Å; Q284-P291 HydrophobicContact CG-CB 4.06Å; Q284-P291 HydrophobicContact CG-CG 4.14Å
285H95.4Very high95Very high11 Ų1158.6 Ų58.65%0.05129%0.293CS..  trans-155.3147.2-179-173.4-99.1000108.9D205 P207 F230 Y231 P232 E234 I235 G287 L288D205-H285 PolarHBondContact O-CE1 3.41Å; D205-H285 VanDerWaalsContact O-CE1 3.28Å; P207-H285 HydrophobicContact CG-CB 4.02Å; F230-H285 AromaticContact CD2-CD2 3.85Å; F230-H285 AromaticContact CD2-NE2 3.67Å; Y231-H285 PolarHBondContact O-CE1 3.04Å; P232-H285 PolarHBondContact O-NE2 3.41Å; E234-H285 PolarHBondContact O-CD2 3.17Å; I235-H285 HydrophobicContact CD1-CB 4.31Å; I235-H285 HydrophobicContact CG1-CB 4.08Å; H285-G287 PolarHBondContact ND1-N 2.89Å; H285-G287 PolarHBondContact O-N 3.47Å; H285-L288 HydrophobicContact CB-CD1 3.99Å; H285-L288 HydrophobicContact CB-CG 4.18Å; H285-L288 WeakPolarHBondContact O-CB 3.47Å; H285-L288 PolarHBondContact O-N 2.83Å
286E91.6Very high94.9Very high66 Ų6658 Ų5831%0.30829%0.289SS..THydrogen-bonded Turntrans-58.6-32.2179.9-171-176.2179.700112.4W21 T204 L288W21-E286 HydrophobicContact CE3-CB 4.24Å; W21-E286 VanDerWaalsContact O-CD 3.26Å; T204-E286 HydrophobicContact CG2-CB 3.89Å; T204-E286 HydrophobicContact CG2-CG 4.04Å; E286-L288 PolarHBondContact O-N 2.62Å
287G92.1Very high94.5Very high21 Ų2164.9 Ų64.922%0.21632%0.321CS..THydrogen-bonded Turntrans-73.6-8.3179.900000113.8A206 H285A206-G287 WeakPolarHBondContact CB-O 3.2Å; H285-G287 PolarHBondContact ND1-N 2.89Å; H285-G287 PolarHBondContact O-N 3.47Å
288L94.4Very high93.7Very high24 Ų2464.1 Ų64.113%0.12632%0.324CS..  trans-96.7124.7177.9-65.5170.9000110.1A206 P207 V283 H285 E286 K290 L292A206-L288 HydrophobicContact CB-CD2 4.02Å; P207-L288 HydrophobicContact CG-CD1 3.84Å; P207-L288 HydrophobicContact CG-CD2 4.39Å; P207-L288 HydrophobicContact CG-CG 4.15Å; V283-L288 HydrophobicContact CG1-CD1 4.16Å; H285-L288 HydrophobicContact CB-CD1 3.99Å; H285-L288 HydrophobicContact CB-CG 4.18Å; H285-L288 WeakPolarHBondContact O-CB 3.47Å; H285-L288 PolarHBondContact O-N 2.83Å; E286-L288 PolarHBondContact O-N 2.62Å; L288-K290 WeakPolarHBondContact CB-O 3.41Å; L288-K290 PolarHBondContact O-N 3.1Å; L288-K290 VanDerWaalsContact O-N 3.17Å; L288-L292 HydrophobicContact CD1-CB 4.45Å; L288-L292 HydrophobicContact CD1-CD1 3.9Å; L288-L292 HydrophobicContact CD1-CG 3.84Å; L288-L292 HydrophobicContact CD2-CD1 3.56Å; L288-L292 HydrophobicContact CD2-CD2 4.5Å; L288-L292 HydrophobicContact CD2-CG 3.85Å; L288-L292 HydrophobicContact CG-CD1 4.39Å; L288-L292 HydrophobicContact CG-CG 4.43Å
289P92.1Very high92.1Very high132 Ų13264.1 Ų64.186%0.85734%0.34SS*.SBendtrans-64.3-24.5177.226.8-34.7000112.4
290K92.6Very high89.8Confident163 Ų16369.2 Ų69.271%0.70938%0.377SS*.SBendtrans-146.6149.7172.7-63.6-176.5-177.2176.50109L288 L292L288-K290 WeakPolarHBondContact CB-O 3.41Å; L288-K290 PolarHBondContact O-N 3.1Å; L288-K290 VanDerWaalsContact O-N 3.17Å; K290-L292 PolarHBondContact O-N 3.35Å
291P94.9Very high87.3Confident80 Ų8076.4 Ų76.452%0.51941%0.41SS..  trans-50.4138.1171.6-28.936.8000112.1V283 Q284V283-P291 WeakPolarHBondContact O-CA 3.23Å; Q284-P291 HydrophobicContact CG-CB 4.06Å; Q284-P291 HydrophobicContact CG-CG 4.14Å
292L96Very high84.7Confident61 Ų6181.4 Ų81.432%0.31944%0.443SS..EExtended strand (participates in β ladder)trans-90.1139.5174.5-66.4176.6000110T209 H282 V283 L288 K290T209-L292 HydrophobicContact CG2-CD1 4.29Å; H282-L292 CarbonylContact C-O 3.6Å; H282-L292 WeakPolarHBondContact CA-O 3.39Å; V283-L292 HydrophobicContact CB-CB 4.33Å; V283-L292 PolarHBondContact N-O 3.14Å; V283-L292 PolarHBondContact O-N 3.19Å; L288-L292 HydrophobicContact CD1-CB 4.45Å; L288-L292 HydrophobicContact CD1-CD1 3.9Å; L288-L292 HydrophobicContact CD1-CG 3.84Å; L288-L292 HydrophobicContact CD2-CD1 3.56Å; L288-L292 HydrophobicContact CD2-CD2 4.5Å; L288-L292 HydrophobicContact CD2-CG 3.85Å; L288-L292 HydrophobicContact CG-CD1 4.39Å; L288-L292 HydrophobicContact CG-CG 4.43Å; K290-L292 PolarHBondContact O-N 3.35Å
293T96.7Very high82.5Confident80 Ų8086.2 Ų86.249%0.49147%0.474SS..EExtended strand (participates in β ladder)trans-118.7117.1169.9-59.70000108.3T280 C281 H282T280-T293 HydrophobicContact CG2-CG2 3.87Å; C281-T293 CarbonylContact O-C 3.55Å; C281-T293 WeakPolarHBondContact O-CA 3.37Å; H282-T293 PolarHBondContact CE1-OG1 3.4Å; H282-T293 PolarHBondContact ND1-OG1 2.84Å
294L95.5Very high80.5Confident36 Ų3691.1 Ų91.119%0.18850%0.499CS..EExtended strand (participates in β ladder)trans-108.1138.5-176.7-63.6158.2000109T209 M211 T280 C281 V283T209-L294 VanDerWaalsContact CB-CD1 3.49Å; T209-L294 HydrophobicContact CG2-CD1 4.04Å; M211-L294 HydrophobicContact CE-CB 3.65Å; M211-L294 WeakPolarHBondContact CE-O 3.19Å; M211-L294 HydrophobicContact SD-CB 4.44Å; T280-L294 CarbonylContact C-O 3.5Å; T280-L294 WeakPolarHBondContact CA-O 3.38Å; C281-L294 HydrophobicContact CB-CB 4.29Å; C281-L294 PolarHBondContact N-O 2.83Å; C281-L294 PolarHBondContact O-N 3.25Å; V283-L294 HydrophobicContact CG2-CD1 3.96Å
295R93.8Very high78.5Confident155 Ų15591.7 Ų91.759%0.58551%0.51SS*.  trans-118.9153.7168.1-73.1-176.1179.2155.50.2108.8T280 E297T280-R295 HydrophobicContact CG2-CG 3.54Å; T280-R295 VanDerWaalsContact CG2-NE 3.33Å; R295-E297 PolarHBondContact O-N 2.62Å
296W92.1Very high76.9Confident45 Ų4596.7 Ų96.717%0.1754%0.535CS..  trans-71.3123.3175.5172.466.1000109.2M211 H213 L223 E276 Q277 P298M211-W296 VanDerWaalsContact SD-CA 3.52Å; M211-W296 HydrophobicContact SD-CB 3.92Å; M211-W296 PolarHBondContact SD-N 2.91Å; H213-W296 HydrophobicContact CB-CZ2 4.14Å; H213-W296 VanDerWaalsContact CB-NE1 3.29Å; H213-W296 AromaticContact CD2-CZ2 3.92Å; H213-W296 AromaticContact CG-CE2 3.93Å; H213-W296 AromaticContact CG-CZ2 3.89Å; H213-W296 AromaticContact CG-NE1 3.99Å; L223-W296 HydrophobicContact CD1-CB 4.35Å; L223-W296 HydrophobicContact CD2-CB 3.97Å; L223-W296 HydrophobicContact CD2-CD2 4.34Å; L223-W296 HydrophobicContact CD2-CG 3.86Å; E276-W296 HydrophobicContact CB-CD2 4.22Å; E276-W296 HydrophobicContact CB-CE3 3.36Å; E276-W296 HydrophobicContact CB-CZ3 3.79Å; E276-W296 HydrophobicContact CG-CD2 4.46Å; E276-W296 HydrophobicContact CG-CE3 3.74Å; E276-W296 HydrophobicContact CG-CZ3 3.79Å; Q277-W296 PolarHBondContact NE2-O 2.76Å; W296-P298 HydrophobicContact CE3-CG 4.39Å; W296-P298 HydrophobicContact CH2-CB 4.14Å; W296-P298 HydrophobicContact CH2-CG 3.86Å; W296-P298 HydrophobicContact CZ2-CB 4.12Å; W296-P298 HydrophobicContact CZ2-CG 4.2Å; W296-P298 HydrophobicContact CZ3-CG 3.95Å
297E84.5Confident75.5Confident164 Ų16499.4 Ų99.477%0.76656%0.556SS**  trans-104.5124.3169.8-72.6-178176.300108.5R295 S299R295-E297 PolarHBondContact O-N 2.62Å; E297-S299 PolarHBondContact O-N 3.24Å
298P77.6Confident74.3Confident80 Ų80100.5 Ų100.552%0.51957%0.568SS.*  trans-57.7125.5172.1-17.928.2000108.6W296 S300W296-P298 HydrophobicContact CE3-CG 4.39Å; W296-P298 HydrophobicContact CH2-CB 4.14Å; W296-P298 HydrophobicContact CH2-CG 3.86Å; W296-P298 HydrophobicContact CZ2-CB 4.12Å; W296-P298 HydrophobicContact CZ2-CG 4.2Å; W296-P298 HydrophobicContact CZ3-CG 3.95Å; P298-S300 PolarHBondContact O-N 3.31Å
299S61.5Low73.2Confident104 Ų104103.7 Ų103.773%0.72758%0.584SS**  trans-58.3109.9178.962.50000109.5E297 Q301E297-S299 PolarHBondContact O-N 3.24Å; S299-Q301 PolarHBondContact O-N 3.27Å
300S47.9Very low72.3Confident115 Ų115102.2 Ų102.280%0.80457%0.568SS**  trans-75.870167.560.90000108.3P298 P302P298-S300 PolarHBondContact O-N 3.31Å; S300-P302 WeakPolarHBondContact O-CD 3.42Å
301Q46.1Very low71.5Confident162 Ų16296.8 Ų96.876%0.75755%0.553SS**  trans-67.8114.2155.4-79.8-168.8-21.300105.3S299 T303S299-Q301 PolarHBondContact O-N 3.27Å; Q301-T303 PolarHBondContact O-N 3.06Å
302P43.1Very low70.8Confident106 Ų10694.9 Ų94.969%0.68855%0.548SS*.  trans-59.9114.7168.224.8-30.2000105.5S300 I304S300-P302 WeakPolarHBondContact O-CD 3.42Å; P302-I304 PolarHBondContact O-N 2.99Å
303T50Low70.3Confident133 Ų13397.6 Ų97.682%0.81656%0.562SS**  trans-62.984.7163.2-40.70000105.2Q301 P305Q301-T303 PolarHBondContact O-N 3.06Å; T303-P305 VanDerWaalsContact O-CD 3.31Å; T303-P305 WeakPolarHBondContact O-CD 3.36Å
304I55.6Low69.6Low103 Ų10398.4 Ų98.453%0.52857%0.567SS.*  trans-52120.1167.5-63.1175.6000103.5P302 I306 I309P302-I304 PolarHBondContact O-N 2.99Å; I304-I306 PolarHBondContact O-N 3.48Å; I304-I309 HydrophobicContact CG2-CD1 3.71Å
305P56.1Low69Low85 Ų85102.3 Ų102.355%0.55259%0.587SS**  trans-73.479.9-176.729.4-32.7000107.1T303 V307 G308 I309T303-P305 VanDerWaalsContact O-CD 3.31Å; T303-P305 WeakPolarHBondContact O-CD 3.36Å; P305-V307 PolarHBondContact O-N 3.34Å; P305-V307 VanDerWaalsContact O-N 3.12Å; P305-G308 WeakPolarHBondContact O-CA 3.36Å; P305-G308 PolarHBondContact O-N 3.18Å; P305-I309 PolarHBondContact O-N 2.91Å; P305-I309 VanDerWaalsContact O-N 3.14Å
306I61.1Low68.3Low115 Ų115102.4 Ų102.459%0.5959%0.592SS**Hα-helixtrans-53.8-34.7179.1-68166.8000108.9I304 G308 I309 I310I304-I306 PolarHBondContact O-N 3.48Å; I306-G308 PolarHBondContact O-N 3.49Å; I306-I309 PolarHBondContact O-N 2.86Å; I306-I310 HydrophobicContact CG2-CD1 3.68Å; I306-I310 HydrophobicContact CG2-CG1 4.36Å; I306-I310 WeakPolarHBondContact O-CB 3.48Å; I306-I310 WeakPolarHBondContact O-CG1 3.46Å; I306-I310 PolarHBondContact O-N 2.97Å
307V61.3Low67.8Low123 Ų123102.2 Ų102.275%0.74561%0.605SS**Hα-helixtrans-62.7-40.8174.4-176.50000112.7P305 I310 A311P305-V307 PolarHBondContact O-N 3.34Å; P305-V307 VanDerWaalsContact O-N 3.12Å; V307-I310 PolarHBondContact O-N 3.21Å; V307-A311 VanDerWaalsContact O-CB 3.31Å; V307-A311 WeakPolarHBondContact O-CB 3.31Å; V307-A311 PolarHBondContact O-N 2.92Å
308G66.7Low67.6Low45 Ų4597.4 Ų97.446%0.46459%0.592SS.*Hα-helixtrans-69.3-37.3178.700000112.7P305 I306 G312P305-G308 WeakPolarHBondContact O-CA 3.36Å; P305-G308 PolarHBondContact O-N 3.18Å; I306-G308 PolarHBondContact O-N 3.49Å; G308-G312 PolarHBondContact O-N 3.44Å
309I72.6Confident67.9Low91 Ų9198.5 Ų98.547%0.46760%0.597SS.*Hα-helixtrans-68.8-43.4175.7-61.8173.9000110.5I304 P305 I306 G312 L313I304-I309 HydrophobicContact CG2-CD1 3.71Å; P305-I309 PolarHBondContact O-N 2.91Å; P305-I309 VanDerWaalsContact O-N 3.14Å; I306-I309 PolarHBondContact O-N 2.86Å; I309-G312 PolarHBondContact O-N 2.92Å; I309-L313 HydrophobicContact CG2-CD1 3.97Å; I309-L313 HydrophobicContact CG2-CG 4.47Å; I309-L313 WeakPolarHBondContact O-CB 3.37Å; I309-L313 WeakPolarHBondContact O-CG 3.49Å; I309-L313 PolarHBondContact O-N 3.35Å
310I73.5Confident68.8Low100 Ų100100.2 Ų100.251%0.51359%0.592SS.*Hα-helixtrans-63.9-46.9176.9-68168.4000110.7I306 V307 G312 L313 V314I306-I310 HydrophobicContact CG2-CD1 3.68Å; I306-I310 HydrophobicContact CG2-CG1 4.36Å; I306-I310 WeakPolarHBondContact O-CB 3.48Å; I306-I310 WeakPolarHBondContact O-CG1 3.46Å; I306-I310 PolarHBondContact O-N 2.97Å; V307-I310 PolarHBondContact O-N 3.21Å; I310-G312 VanDerWaalsContact C-N 3.31Å; I310-G312 PolarHBondContact O-N 2.96Å; I310-L313 PolarHBondContact O-N 3.12Å; I310-V314 HydrophobicContact CG2-CG2 4.36Å; I310-V314 VanDerWaalsContact O-CG2 3.28Å; I310-V314 WeakPolarHBondContact O-CG2 3.37Å; I310-V314 PolarHBondContact O-N 3.26Å
311A74.9Confident70.2Confident49 Ų4997.3 Ų97.341%0.40558%0.575SS.*Hα-helixtrans-60.4-4217700000111.8V307 V314 L315V307-A311 VanDerWaalsContact O-CB 3.31Å; V307-A311 WeakPolarHBondContact O-CB 3.31Å; V307-A311 PolarHBondContact O-N 2.92Å; A311-V314 PolarHBondContact O-N 3.41Å; A311-L315 WeakPolarHBondContact O-CB 3.39Å; A311-L315 PolarHBondContact O-N 2.74Å
312G80.6Confident71.7Confident40 Ų4091.6 Ų91.641%0.41256%0.56SS.*Hα-helixtrans-61.5-46.1175.300000112.9G308 I309 I310 L315 F316G308-G312 PolarHBondContact O-N 3.44Å; I309-G312 PolarHBondContact O-N 2.92Å; I310-G312 VanDerWaalsContact C-N 3.31Å; I310-G312 PolarHBondContact O-N 2.96Å; G312-L315 PolarHBondContact O-N 3.39Å; G312-F316 WeakPolarHBondContact O-CB 3.33Å; G312-F316 PolarHBondContact O-N 2.99Å
313L84.4Confident73.4Confident118 Ų11889.2 Ų89.262%0.61855%0.549SS*.Hα-helixtrans-65.8-39.4178.4-75.2169.9000112.6I309 I310 F316 G317I309-L313 HydrophobicContact CG2-CD1 3.97Å; I309-L313 HydrophobicContact CG2-CG 4.47Å; I309-L313 WeakPolarHBondContact O-CB 3.37Å; I309-L313 WeakPolarHBondContact O-CG 3.49Å; I309-L313 PolarHBondContact O-N 3.35Å; I310-L313 PolarHBondContact O-N 3.12Å; L313-F316 PolarHBondContact O-N 3.45Å; L313-G317 PolarHBondContact O-N 3.04Å
314V83.3Confident74.8Confident98 Ų9886.2 Ų86.259%0.59453%0.53SS*.Hα-helixtrans-65.2-45176.5171.50000110.8I310 A311 G317 A318I310-V314 HydrophobicContact CG2-CG2 4.36Å; I310-V314 VanDerWaalsContact O-CG2 3.28Å; I310-V314 WeakPolarHBondContact O-CG2 3.37Å; I310-V314 PolarHBondContact O-N 3.26Å; A311-V314 PolarHBondContact O-N 3.41Å; V314-G317 PolarHBondContact O-N 3.36Å; V314-A318 WeakPolarHBondContact O-CB 3.47Å; V314-A318 PolarHBondContact O-N 2.97Å
315L81.4Confident75.9Confident117 Ų11785.9 Ų85.961%0.61353%0.533SS*.Hα-helixtrans-61.5-45.4175.2-85160.7000111.6A311 G312 G317 A318 V319A311-L315 WeakPolarHBondContact O-CB 3.39Å; A311-L315 PolarHBondContact O-N 2.74Å; G312-L315 PolarHBondContact O-N 3.39Å; L315-G317 PolarHBondContact O-N 3.11Å; L315-A318 PolarHBondContact O-N 3.29Å; L315-V319 WeakPolarHBondContact O-CG2 3.47Å; L315-V319 PolarHBondContact O-N 3.12Å
316F80.7Confident76.7Confident158 Ų15884.7 Ų84.769%0.69353%0.53SS*.Hα-helixtrans-63.9-42.2179.4-148.8-89.7000111.6G312 L313 V319 F320G312-F316 WeakPolarHBondContact O-CB 3.33Å; G312-F316 PolarHBondContact O-N 2.99Å; L313-F316 PolarHBondContact O-N 3.45Å; F316-V319 PolarHBondContact O-N 2.83Å; F316-F320 VanDerWaalsContact O-CB 3.29Å; F316-F320 WeakPolarHBondContact O-CB 3.5Å; F316-F320 PolarHBondContact O-N 2.67Å
317G81.2Confident77.4Confident41 Ų4181.9 Ų81.942%0.42352%0.524SS..Hα-helixtrans-61.5-42.9174.600000112.9L313 V314 L315 F320 A321L313-G317 PolarHBondContact O-N 3.04Å; V314-G317 PolarHBondContact O-N 3.36Å; L315-G317 PolarHBondContact O-N 3.11Å; G317-F320 PolarHBondContact O-N 3.12Å; G317-A321 VanDerWaalsContact O-CB 3.32Å; G317-A321 WeakPolarHBondContact O-CB 3.48Å; G317-A321 PolarHBondContact O-N 2.9Å
318A80.6Confident78Confident62 Ų6279.8 Ų79.851%0.51251%0.512SS..Hα-helixtrans-65.8-43.1177.800000112.5V314 L315 G322V314-A318 WeakPolarHBondContact O-CB 3.47Å; V314-A318 PolarHBondContact O-N 2.97Å; L315-A318 PolarHBondContact O-N 3.29Å; A318-G322 PolarHBondContact O-N 2.92Å
319V82.4Confident78.2Confident103 Ų10387.1 Ų87.162%0.62453%0.525SS*.Hα-helixtrans-64.1-44.3176.2172.70000110.7L315 F316 G322 A323L315-V319 WeakPolarHBondContact O-CG2 3.47Å; L315-V319 PolarHBondContact O-N 3.12Å; F316-V319 PolarHBondContact O-N 2.83Å; V319-G322 PolarHBondContact O-N 3.23Å; V319-A323 WeakPolarHBondContact O-CB 3.49Å; V319-A323 PolarHBondContact O-N 3.43Å
320F80.4Confident78.1Confident140 Ų14092.5 Ų92.561%0.61454%0.54SS*.Hα-helixtrans-63.5-47.5179.2-165-94.3000111.3F316 G317 G322 A323 V324F316-F320 VanDerWaalsContact O-CB 3.29Å; F316-F320 WeakPolarHBondContact O-CB 3.5Å; F316-F320 PolarHBondContact O-N 2.67Å; G317-F320 PolarHBondContact O-N 3.12Å; F320-G322 VanDerWaalsContact C-N 3.33Å; F320-G322 PolarHBondContact O-N 3.48Å; F320-A323 PolarHBondContact O-N 2.88Å; F320-V324 HydrophobicContact CD1-CG2 4.06Å; F320-V324 HydrophobicContact CE1-CG2 3.86Å; F320-V324 HydrophobicContact CZ-CG2 4.47Å; F320-V324 WeakPolarHBondContact O-CG2 3.27Å; F320-V324 PolarHBondContact O-N 3.14Å
321A78.5Confident77.7Confident54 Ų5497.3 Ų97.345%0.44655%0.551SS.*Hα-helixtrans-59.7-43.1175.400000111.9G317 A323 V324 V325G317-A321 VanDerWaalsContact O-CB 3.32Å; G317-A321 WeakPolarHBondContact O-CB 3.48Å; G317-A321 PolarHBondContact O-N 2.9Å; A321-A323 PolarHBondContact O-N 2.88Å; A321-V324 PolarHBondContact O-N 3.47Å; A321-V325 VanDerWaalsContact O-CG2 3.31Å; A321-V325 WeakPolarHBondContact O-CG2 3.46Å; A321-V325 PolarHBondContact O-N 2.91Å
322G77.4Confident77Confident42 Ų42104.2 Ų104.243%0.43357%0.567SS.*Hα-helixtrans-60-44.1174.900000112.9A318 V319 F320 V325 A326A318-G322 PolarHBondContact O-N 2.92Å; V319-G322 PolarHBondContact O-N 3.23Å; F320-G322 VanDerWaalsContact C-N 3.33Å; F320-G322 PolarHBondContact O-N 3.48Å; G322-V325 PolarHBondContact O-N 3.37Å; G322-A326 WeakPolarHBondContact O-CB 2.89Å; G322-A326 PolarHBondContact O-N 2.74Å
323A79.2Confident75.8Confident57 Ų57110.8 Ų110.847%0.47158%0.584SS.*Hα-helixtrans-64.7-41.9177.400000112.3V319 F320 A321 A326 A327V319-A323 WeakPolarHBondContact O-CB 3.49Å; V319-A323 PolarHBondContact O-N 3.43Å; F320-A323 PolarHBondContact O-N 2.88Å; A321-A323 PolarHBondContact O-N 2.88Å; A323-A326 PolarHBondContact O-N 3.11Å; A323-A327 WeakPolarHBondContact O-CB 3.46Å; A323-A327 PolarHBondContact O-N 2.9Å
324V79.8Confident74.3Confident69 Ų69108.6 Ų108.642%0.41858%0.579SS.*Hα-helixtrans-62.7-45.7175.3175.40000110.9F320 A321 A326 A327 V328F320-V324 HydrophobicContact CD1-CG2 4.06Å; F320-V324 HydrophobicContact CE1-CG2 3.86Å; F320-V324 HydrophobicContact CZ-CG2 4.47Å; F320-V324 WeakPolarHBondContact O-CG2 3.27Å; F320-V324 PolarHBondContact O-N 3.14Å; A321-V324 PolarHBondContact O-N 3.47Å; V324-A326 VanDerWaalsContact C-N 3.34Å; V324-A326 PolarHBondContact O-N 3.32Å; V324-A327 PolarHBondContact O-N 3.2Å; V324-V328 HydrophobicContact CG1-CG2 4.29Å; V324-V328 WeakPolarHBondContact O-CB 3.18Å; V324-V328 VanDerWaalsContact O-CG2 3.29Å; V324-V328 WeakPolarHBondContact O-CG2 3.28Å; V324-V328 PolarHBondContact O-N 2.72Å
325V77.4Confident72.8Confident97 Ų97107.7 Ų107.759%0.58858%0.577SS**Hα-helixtrans-61.8-43.1177.7171.70000111.1A321 G322 V328 R329A321-V325 VanDerWaalsContact O-CG2 3.31Å; A321-V325 WeakPolarHBondContact O-CG2 3.46Å; A321-V325 PolarHBondContact O-N 2.91Å; G322-V325 PolarHBondContact O-N 3.37Å; V325-V328 PolarHBondContact O-N 3.21Å; V325-R329 VanDerWaalsContact O-CB 3.29Å; V325-R329 WeakPolarHBondContact O-CB 3.37Å; V325-R329 PolarHBondContact O-N 2.86Å
326A74.1Confident71.2Confident59 Ų59109.5 Ų109.549%0.48859%0.587SS.*Hα-helixtrans-63-43.8176.300000112.1G322 A323 V324 R329 W330G322-A326 WeakPolarHBondContact O-CB 2.89Å; G322-A326 PolarHBondContact O-N 2.74Å; A323-A326 PolarHBondContact O-N 3.11Å; V324-A326 VanDerWaalsContact C-N 3.34Å; V324-A326 PolarHBondContact O-N 3.32Å; A326-R329 PolarHBondContact O-N 3.42Å; A326-W330 WeakPolarHBondContact O-CB 3.42Å; A326-W330 PolarHBondContact O-N 3.22Å
327A74.5Confident69.5Low57 Ų57112.8 Ų112.847%0.47160%0.595SS.*Hα-helixtrans-65.3-41.9177.900000112.5A323 V324 W330 R331A323-A327 WeakPolarHBondContact O-CB 3.46Å; A323-A327 PolarHBondContact O-N 2.9Å; V324-A327 PolarHBondContact O-N 3.2Å; A327-W330 PolarHBondContact O-N 3.32Å; A327-R331 PolarHBondContact O-N 3.05Å
328V74Confident67.5Low79 Ų79120.4 Ų120.448%0.47962%0.616SS.*Hα-helixtrans-64.3-41.6175.3170.60000110.8V324 V325 R331 R332V324-V328 HydrophobicContact CG1-CG2 4.29Å; V324-V328 WeakPolarHBondContact O-CB 3.18Å; V324-V328 VanDerWaalsContact O-CG2 3.29Å; V324-V328 WeakPolarHBondContact O-CG2 3.28Å; V324-V328 PolarHBondContact O-N 2.72Å; V325-V328 PolarHBondContact O-N 3.21Å; V328-R331 PolarHBondContact O-N 3.13Å; V328-R332 PolarHBondContact O-N 2.97Å
329R71.4Confident65.4Low199 Ų199121.5 Ų121.575%0.75163%0.634SS**Hα-helixtrans-67.7-36.2177.9-158.4175.7175120.30.4111.9V325 A326 K333V325-R329 VanDerWaalsContact O-CB 3.29Å; V325-R329 WeakPolarHBondContact O-CB 3.37Å; V325-R329 PolarHBondContact O-N 2.86Å; A326-R329 PolarHBondContact O-N 3.42Å; R329-K333 PolarHBondContact O-N 2.72Å; R329-K333 VanDerWaalsContact O-N 3.08Å
330W70.1Confident63Low203 Ų203120.4 Ų120.477%0.76964%0.643SS**Hα-helixtrans-63.4-48.5170.5-167.2-43.3000110.9A326 A327 R332 K333 S334A326-W330 WeakPolarHBondContact O-CB 3.42Å; A326-W330 PolarHBondContact O-N 3.22Å; A327-W330 PolarHBondContact O-N 3.32Å; W330-R332 VanDerWaalsContact C-N 3.33Å; W330-R332 PolarHBondContact O-N 2.84Å; W330-K333 CarbonylContact O-C 3.56Å; W330-K333 PolarHBondContact O-N 3.05Å; W330-S334 PolarHBondContact O-N 2.65Å; W330-S334 PolarHBondContact O-OG 2.75Å
331R65.4Low60.6Low201 Ų201119.2 Ų119.276%0.75865%0.652SS**Hα-helixtrans-57.7-43.4177.6-89.9-168.9-178.6-178.92.3112.4A327 V328 K333 S334 S335A327-R331 PolarHBondContact O-N 3.05Å; V328-R331 PolarHBondContact O-N 3.13Å; R331-K333 VanDerWaalsContact C-N 3.32Å; R331-K333 PolarHBondContact O-N 2.94Å; R331-S334 WeakPolarHBondContact CA-OG 3.04Å; R331-S334 PolarHBondContact O-N 2.67Å; R331-S334 PolarHBondContact O-OG 3.33Å; R331-S335 PolarHBondContact O-N 2.93Å; R331-S335 PolarHBondContact O-OG 3.06Å
332R59.7Low58.5Low195 Ų195127 Ų12774%0.73667%0.672SS**Hα-helixtrans-61.4-37.4174.1-103.4-176.5175.8167.3-0.6112.8V328 W330 S335V328-R332 PolarHBondContact O-N 2.97Å; W330-R332 VanDerWaalsContact C-N 3.33Å; W330-R332 PolarHBondContact O-N 2.84Å; R332-S335 PolarHBondContact O-OG 3.31Å
333K54.8Low56.4Low178 Ų178130.9 Ų130.977%0.77469%0.692SS**Hα-helixtrans-73.9-26.3177.1-160.4176.4-177.3-177.20112.9R329 W330 R331R329-K333 PolarHBondContact O-N 2.72Å; R329-K333 VanDerWaalsContact O-N 3.08Å; W330-K333 CarbonylContact O-C 3.56Å; W330-K333 PolarHBondContact O-N 3.05Å; R331-K333 VanDerWaalsContact C-N 3.32Å; R331-K333 PolarHBondContact O-N 2.94Å
334S53.3Low54.3Low72 Ų72137.3 Ų137.350%0.50371%0.713SS.*Hα-helixtrans-83-22.3175.157.80000114.3W330 R331W330-S334 PolarHBondContact O-N 2.65Å; W330-S334 PolarHBondContact O-OG 2.75Å; R331-S334 WeakPolarHBondContact CA-OG 3.04Å; R331-S334 PolarHBondContact O-N 2.67Å; R331-S334 PolarHBondContact O-OG 3.33Å
335S52.4Low52.1Low79 Ų79138.1 Ų138.155%0.55273%0.726SS**Hα-helixtrans-78.5-20.6176.755.20000113.8R331 R332 R337R331-S335 PolarHBondContact O-N 2.93Å; R331-S335 PolarHBondContact O-OG 3.06Å; R332-S335 PolarHBondContact O-OG 3.31Å; S335-R337 PolarHBondContact O-N 3.27Å
336D46.8Very low50Low154 Ų154137.8 Ų137.882%0.82473%0.734SS**THydrogen-bonded Turntrans-78.24.7178.9-106.1-3.1000114.5
337R46.1Very low48.1Very low227 Ų227140.4 Ų140.486%0.85775%0.748SS**THydrogen-bonded Turntrans-117.97-173.9-144.6178.1179.6169.50.6116.4S335S335-R337 PolarHBondContact O-N 3.27Å
338K38.3Very low46.3Very low201 Ų201142.9 Ų142.987%0.87476%0.762SS**  trans-144.684173.2-86.8-173.2174.4178.20112.1
339G36.2Very low44.7Very low86 Ų86146.8 Ų146.889%0.88778%0.78SS**  trans-96.9133.1154.300000109.8
340G32.5Very low43.3Very low79 Ų79142.6 Ų142.681%0.81478%0.782SS**  trans15298.5165.400000117.7
341S31.3Very low41.8Very low115 Ų115137.3 Ų137.380%0.80478%0.782SS**  trans82.9109.9137.5-157.80000123.5
342Y33.4Very low40.7Very low218 Ų218137 Ų13786%0.85579%0.788SS**  trans21.1132134.3-78.1-91000122.7
343S34.6Very low39.4Very low123 Ų123131 Ų13186%0.8679%0.788SS**  -165.2140.8115.6-00000114.2
344Q33.3Very low38.7Very low193 Ų193128 Ų12890%0.90279%0.79SS**  trans-55.5165.4159.3-117.2166.9-40.600112.4
345A33.6Very low38Very low85 Ų85131.3 Ų131.370%0.70280%0.802SS**  cis-168.6175.811.100000111.7
346A34.2Very low37.1Very low91 Ų91135.2 Ų135.275%0.75281%0.813SS**  trans68.1114.7149.300000120.4
347S34.4Very low36.7Very low113 Ų113132 Ų13279%0.7980%0.803SS**  80.2122.885.2100.50000113
348S37.1Very low36.4Very low109 Ų109129.3 Ų129.376%0.76280%0.804SS**  -175.3136.772.836.70000107.5
349D38.9Very low36.7Very low161 Ų161126.3 Ų126.386%0.86180%0.803SS**  83118.269.6-115.84.5000115.9
350S42.4Very low36.8Very low112 Ų112126.8 Ų126.878%0.78380%0.798SS**  trans159.1103.2145.6370000109.1
351A39.8Very low37Very low92 Ų92129 Ų12976%0.7680%0.8SS**  67.4134.38200000112.1
352Q40.7Very low37.3Very low193 Ų193132.7 Ų132.790%0.90280%0.802SS**  cis-177.3151.632.7-155.1170.36.700111.4
353G33Very low37.7Very low71 Ų71132.2 Ų132.273%0.73282%0.821SS**  trans86.3140.5146.900000118.2
354S40.4Very low37.9Very low115 Ų115132.7 Ų132.780%0.80482%0.819SS**  cis-175.4136.10.933.80000109.9
355D38Very low38.1Very low141 Ų141129.5 Ų129.575%0.75482%0.815SS**  trans59130.9138.4-86.4-20.9000126.8
356M34.3Very low38.3Very low160 Ų160132 Ų13279%0.78882%0.821SS**  trans68.2152.7133.9-68-131.9-173.900119.9
357S37.8Very low38.6Very low87 Ų87134.4 Ų134.461%0.60883%0.825SS**  cis175.5152.7-19.4-85.50000105.1
358L40.4Very low38.8Very low170 Ų170135.8 Ų135.889%0.8983%0.827SS**  trans81.4112.3153.7-69.9161.4000121.6
359T43.5Very low39Very low138 Ų138137.5 Ų137.585%0.84783%0.832SS**  trans-63.7136.2149.6-32.50000112.2
360A38.6Very low39Very low96 Ų96135.9 Ų135.979%0.79383%0.83SS**  trans-169.1125.2143.900000113.6
361C37.1Very low38.7Very low126 Ų126137.7 Ų137.785%0.85183%0.833SS**  trans9.8128.9150.5-78.20000124
362K38.4Very low38.6Very low192 Ų192141.5 Ų141.584%0.83584%0.839SS**  81.8115.9114.8-153.4178.3-164.7177.60120
363V41.1Very low38.4Very low209 Ų209136.8 Ų136.8100%1.26783%0.834SS**  -1350116.9175.80000107.6

Retrieved 363 of 363 residues in 62.7 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).