A0A3Q0KFE2_SCHMA Loading...

Putative wd-repeat protein

AlphaFold DB , UniProt , Accession A0A3Q0KFE2, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 307 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1M38.9Very low79.1Confident236 Ų23686.2 Ų86.2100%1.16346%0.46SS*.  0114.40-76.4168.6177.700106.5S3M1-S3 PolarHBondContact O-N 3.33Å
2S42.1Very low80.6Confident107 Ų10783.8 Ų83.875%0.74844%0.443SS*.  trans-53.2112.6173.147.80000107.5E4S2-E4 VanDerWaalsContact C-N 3.3Å; S2-E4 PolarHBondContact O-N 2.85Å
3S54.6Low82Confident76 Ų7682.3 Ų82.353%0.53144%0.439SS..  trans-63.8100.1172.854.40000106.3M1 V5M1-S3 PolarHBondContact O-N 3.33Å; S3-V5 PolarHBondContact O-N 3.23Å
4E70.4Confident83.2Confident114 Ų11477 Ų7753%0.53341%0.41SS..PPolyproline II helixtrans-56.5130.6-179.6-69.5-163.7176.300109.2S2 W246 K307S2-E4 VanDerWaalsContact C-N 3.3Å; S2-E4 PolarHBondContact O-N 2.85Å; E4-W246 WeakPolarHBondContact O-CZ2 3.22Å; E4-K307 HydrophobicContact CB-CD 4.25Å; E4-K307 WeakPolarHBondContact OE2-CD 3.33Å; E4-K307 WeakPolarHBondContact OE2-CE 3.2Å; E4-K307 IonicContact OE2-NZ 2.77Å; E4-K307 PolarHBondContact OE2-NZ 3.18Å
5V86.6Confident84.2Confident85 Ų8578.5 Ų78.552%0.51542%0.424SS..PPolyproline II helixtrans-56.3130.8173.2179.70000107.7S3 V267 K307S3-V5 PolarHBondContact O-N 3.23Å; V5-V267 HydrophobicContact CG1-CB 4.33Å; V5-V267 VanDerWaalsContact CG1-O 3.25Å; V5-V267 WeakPolarHBondContact CG1-O 3.15Å; V5-K307 WeakPolarHBondContact O-CD 3.43Å
6P90.4Very high85.1Confident7 Ų776.3 Ų76.35%0.04543%0.425CS..PPolyproline II helixtrans-66.1153.8179.130.5-34.1000110.2Y8 W246 L258 V267 Q268P6-Y8 HydrophobicContact CB-CD2 3.86Å; P6-Y8 HydrophobicContact CB-CE2 3.95Å; P6-W246 HydrophobicContact CB-CZ2 4.37Å; P6-W246 HydrophobicContact CG-CD2 4.38Å; P6-W246 HydrophobicContact CG-CZ2 4.14Å; P6-L258 HydrophobicContact CB-CD2 4.43Å; P6-L258 HydrophobicContact CG-CD2 4.01Å; P6-V267 HydrophobicContact CG-CB 4.39Å; P6-V267 HydrophobicContact CG-CG2 3.7Å; P6-Q268 HydrophobicContact CG-CB 4.33Å; P6-Q268 PolarHBondContact O-OE1 2.84Å; P6-Q268 VanDerWaalsContact O-OE1 3.14Å
7N95.5Very high85.9Confident52 Ų5272.5 Ų72.528%0.27840%0.403SS..  trans-125.246.1-178.470.5-37.2000111.6F9 S305 D306 K307N7-F9 WeakPolarHBondContact O-CD1 3.39Å; N7-F9 PolarHBondContact O-N 3.42Å; N7-S305 PolarHBondContact N-OG 2.72Å; N7-S305 PolarHBondContact OD1-OG 3.41Å; N7-D306 PolarHBondContact OD1-N 3.49Å; N7-D306 VanDerWaalsContact OD1-N 3.11Å; N7-K307 HydrophobicContact CB-CD 4.41Å; N7-K307 WeakPolarHBondContact OD1-CG 3.14Å; N7-K307 PolarHBondContact OD1-N 3.05Å
8Y97.9Very high86.6Confident7 Ų773.8 Ų73.83%0.02741%0.413CS..  trans-56.9128.3179.1-77.7-87.1000111.6P6 L258 Q268 L270 N287 I289 W303 T304P6-Y8 HydrophobicContact CB-CD2 3.86Å; P6-Y8 HydrophobicContact CB-CE2 3.95Å; Y8-L258 HydrophobicContact CD2-CD2 3.41Å; Y8-L258 VanDerWaalsContact CD2-CD2 3.41Å; Y8-L258 HydrophobicContact CE2-CD2 3.59Å; Y8-L258 HydrophobicContact CG-CD2 4.41Å; Y8-Q268 VanDerWaalsContact N-NE2 3.15Å; Y8-Q268 PolarHBondContact O-NE2 2.9Å; Y8-L270 WeakPolarHBondContact O-CD2 3.36Å; Y8-N287 VanDerWaalsContact CE1-O 3.27Å; Y8-N287 WeakPolarHBondContact CE1-O 3.4Å; Y8-I289 HydrophobicContact CD1-CB 4.49Å; Y8-I289 HydrophobicContact CD1-CD1 3.85Å; Y8-I289 HydrophobicContact CD1-CG1 4.16Å; Y8-I289 HydrophobicContact CD2-CD1 4.01Å; Y8-I289 HydrophobicContact CE1-CB 4.29Å; Y8-I289 HydrophobicContact CE1-CD1 3.61Å; Y8-I289 HydrophobicContact CE1-CG1 3.65Å; Y8-I289 HydrophobicContact CE2-CD1 3.8Å; Y8-I289 HydrophobicContact CG-CD1 4.04Å; Y8-W303 HydrophobicContact CD1-CB 4.06Å; Y8-T304 CarbonylContact C-O 3.55Å; Y8-T304 VanDerWaalsContact CA-O 3.27Å; Y8-T304 WeakPolarHBondContact CA-O 3.33Å
9F97.7Very high87.2Confident91 Ų9175.4 Ų75.440%0.39942%0.415SS..EExtended strand (participates in β ladder)trans-128154.3173.660.7-90000110.5N7 K11 W303 T304 D306N7-F9 WeakPolarHBondContact O-CD1 3.39Å; N7-F9 PolarHBondContact O-N 3.42Å; F9-K11 PolarHBondContact O-N 2.89Å; F9-W303 CarbonylContact O-C 3.54Å; F9-W303 WeakPolarHBondContact O-CA 3.22Å; F9-T304 WeakPolarHBondContact CD1-O 3.24Å; F9-T304 WeakPolarHBondContact CE1-O 3.34Å; F9-T304 WeakPolarHBondContact CZ-OG1 3.34Å; F9-T304 PolarHBondContact N-O 3.19Å; F9-T304 PolarHBondContact O-N 3Å; F9-D306 WeakPolarHBondContact CE1-OD2 3.29Å
10L98.4Very high87.8Confident73 Ų7372.4 Ų72.438%0.38240%0.4SS..EExtended strand (participates in β ladder)trans-67.1121.5179.7-178.964.1000110F12 K301 W303L10-F12 WeakPolarHBondContact CD1-O 3.39Å; L10-K301 HydrophobicContact CD1-CB 3.64Å; L10-K301 HydrophobicContact CD1-CD 3.99Å; L10-K301 HydrophobicContact CD1-CG 3.84Å; L10-W303 HydrophobicContact CB-CE3 3.86Å; L10-W303 HydrophobicContact CB-CH2 4.44Å; L10-W303 HydrophobicContact CB-CZ3 3.76Å; L10-W303 HydrophobicContact CD1-CD2 4.27Å; L10-W303 HydrophobicContact CD1-CE3 4.25Å; L10-W303 HydrophobicContact CD1-CH2 4.26Å; L10-W303 HydrophobicContact CD1-CZ2 4.27Å; L10-W303 HydrophobicContact CD1-CZ3 4.25Å
11K97.9Very high88.3Confident100 Ų10068.9 Ų68.944%0.43538%0.381SS..EExtended strand (participates in β ladder)trans-102.3-45176.8-167.4177.1-178.3-173.50112.3F9 I302 T304F9-K11 PolarHBondContact O-N 2.89Å; K11-I302 PolarHBondContact N-O 2.85Å; K11-T304 HydrophobicContact CB-CG2 4.02Å; K11-T304 HydrophobicContact CD-CG2 3.51Å; K11-T304 HydrophobicContact CG-CG2 4.4Å
12F97.2Very high91.2Very high58 Ų5858.3 Ų58.325%0.25433%0.331SS..EExtended strand (participates in β ladder)trans-137.9146.8-178.6-51.7-64.8000112L10 Y48 K301 I302L10-F12 WeakPolarHBondContact CD1-O 3.39Å; F12-Y48 VanDerWaalsContact CE2-O 3.22Å; F12-Y48 WeakPolarHBondContact CE2-O 3.01Å; F12-K301 WeakPolarHBondContact O-CA 3.26Å; F12-I302 HydrophobicContact CB-CB 4.12Å; F12-I302 HydrophobicContact CB-CG1 4.24Å; F12-I302 HydrophobicContact CD2-CB 3.98Å; F12-I302 HydrophobicContact CD2-CG1 4.3Å; F12-I302 HydrophobicContact CD2-CG2 4.14Å; F12-I302 PolarHBondContact N-O 2.78Å; F12-I302 PolarHBondContact O-N 3.48Å
13T98.6Very high93.9Very high64 Ų6453.2 Ų53.239%0.39330%0.295SS..EExtended strand (participates in β ladder)trans-115.6118.8163-62.40000108.4T15 T299 K301T13-T15 HydrophobicContact CG2-CG2 4.24Å; T13-T299 HydrophobicContact CG2-CG2 4.05Å; T13-K301 HydrophobicContact CG2-CG 4.36Å; T13-K301 PolarHBondContact OG1-NZ 3.49Å
14L98.6Very high96Very high8 Ų849.6 Ų49.64%0.04227%0.27CS..EExtended strand (participates in β ladder)trans-96.1122.5-179-60.2148.2000108.2L33 W45 G50 I300 I302L14-L33 HydrophobicContact CD1-CD2 4.07Å; L14-W45 HydrophobicContact CB-CE3 4.25Å; L14-W45 HydrophobicContact CB-CH2 4.38Å; L14-W45 HydrophobicContact CB-CZ3 4.17Å; L14-W45 HydrophobicContact CD2-CB 4.14Å; L14-W45 HydrophobicContact CD2-CD2 3.77Å; L14-W45 HydrophobicContact CD2-CE3 3.4Å; L14-W45 VanDerWaalsContact CD2-CE3 3.4Å; L14-W45 HydrophobicContact CD2-CG 4.08Å; L14-W45 HydrophobicContact CD2-CZ3 4.03Å; L14-W45 HydrophobicContact CG-CE3 4.41Å; L14-G50 WeakPolarHBondContact CD2-O 3.36Å; L14-I300 HydrophobicContact CB-CB 3.96Å; L14-I300 WeakPolarHBondContact CB-O 3.38Å; L14-I300 HydrophobicContact CD1-CB 3.79Å; L14-I300 HydrophobicContact CD1-CG2 3.54Å; L14-I300 PolarHBondContact N-O 2.84Å; L14-I300 PolarHBondContact O-N 3.18Å; L14-I302 HydrophobicContact CD1-CD1 3.71Å; L14-I302 HydrophobicContact CD1-CG1 3.63Å; L14-I302 HydrophobicContact CG-CG1 4.46Å
15T98.4Very high97.4Very high100 Ų10046 Ų4661%0.61325%0.252SS*.  trans-120.1146.2179.5600000109.8T13 W45 T299T13-T15 HydrophobicContact CG2-CG2 4.24Å; T15-W45 WeakPolarHBondContact O-CH2 2.91Å; T15-T299 HydrophobicContact CG2-CG2 3.97Å
16G98Very high98Very high42 Ų4242.5 Ų42.543%0.43323%0.23SC..  trans153.1-19.5173.500000115.7K43G16-K43 WeakPolarHBondContact O-CE 3.25Å
17H98.7Very high98.3Very high12 Ų1242.2 Ų42.26%0.05623%0.228CC..  trans-71142.2166.7-80.8-64.6000110V21 S35 S37 D39H17-V21 HydrophobicContact CB-CG2 4.16Å; H17-S35 PolarHBondContact NE2-OG 3.09Å; H17-S37 VanDerWaalsContact CE1-CB 3.41Å; H17-S37 WeakPolarHBondContact CE1-CB 3.2Å; H17-S37 WeakPolarHBondContact ND1-CB 3.39Å; H17-D39 VanDerWaalsContact CA-OD2 3.3Å; H17-D39 WeakPolarHBondContact CA-OD2 3.27Å; H17-D39 IonicContact CE1-OD1 3.56Å; H17-D39 IonicContact CG-OD2 3.8Å; H17-D39 IonicContact ND1-OD1 3.28Å; H17-D39 PolarHBondContact ND1-OD1 2.85Å; H17-D39 IonicContact ND1-OD2 2.86Å; H17-D39 PolarHBondContact ND1-OD2 3.1Å
18T98.7Very high98.4Very high96 Ų9643.2 Ų43.259%0.58923%0.231SC*.SBendtrans-97.2-8.9-176.959.80000113.5D39 K298T18-D39 PolarHBondContact N-OD2 3.3Å; T18-D39 VanDerWaalsContact OG1-CB 3.28Å; T18-D39 WeakPolarHBondContact OG1-CB 3.43Å; T18-K298 PolarHBondContact O-NZ 2.81Å
19K98.8Very high98.4Very high105 Ų10546 Ų4646%0.45725%0.247SC..SBendtrans-137.6176.7175.5-67.6-167.4169.3-166.60110.3V21 S37 A38 D39 E295K19-V21 PolarHBondContact O-N 3.49Å; K19-S37 PolarHBondContact O-OG 2.53Å; K19-S37 VanDerWaalsContact O-OG 3.12Å; K19-A38 HydrophobicContact CB-CB 3.98Å; K19-A38 HydrophobicContact CD-CB 4.27Å; K19-D39 HydrophobicContact CB-CB 4.04Å; K19-D39 HydrophobicContact CG-CB 4.23Å; K19-E295 WeakPolarHBondContact CA-OE2 3.41Å; K19-E295 VanDerWaalsContact CB-OE2 3.32Å; K19-E295 WeakPolarHBondContact CB-OE2 3.37Å
20A98.8Very high98.5Very high14 Ų1441.7 Ų41.712%0.11623%0.228CC..  trans-41.2133.2176.700000113.2S37 A38 L294 E295A20-S37 VanDerWaalsContact O-CA 3.3Å; A20-S37 WeakPolarHBondContact O-CA 3.49Å; A20-S37 VanDerWaalsContact O-CB 3.29Å; A20-S37 WeakPolarHBondContact O-CB 3.3Å; A20-S37 PolarHBondContact O-OG 2.82Å; A20-A38 HydrophobicContact CB-CB 4.48Å; A20-A38 PolarHBondContact O-N 3.45Å; A20-L294 HydrophobicContact CB-CD2 4.19Å; A20-E295 HydrophobicContact CB-CB 4.28Å; A20-E295 PolarHBondContact N-OE2 2.75Å
21V98.9Very high98.5Very high0 Ų042.8 Ų42.80%023%0.231CC..EExtended strand (participates in β ladder)trans-83.3124171.9-179.50000108H17 K19 V24 S293 I300H17-V21 HydrophobicContact CB-CG2 4.16Å; K19-V21 PolarHBondContact O-N 3.49Å; V21-V24 HydrophobicContact CG1-CG1 3.96Å; V21-S293 PolarHBondContact N-O 3.31Å; V21-I300 HydrophobicContact CG1-CD1 4.29Å; V21-I300 HydrophobicContact CG1-CG1 3.95Å; V21-I300 HydrophobicContact CG2-CD1 4.48Å; V21-I300 HydrophobicContact CG2-CG1 4.04Å
22S98.9Very high98.5Very high14 Ų1440.3 Ų40.310%0.09822%0.219CC..EExtended strand (participates in β ladder)trans-93.6-37-174.1550000113.3S36 S37 I63 S64 F236S22-S36 PolarHBondContact N-O 3.3Å; S22-S36 WeakPolarHBondContact OG-CB 3.33Å; S22-S36 PolarHBondContact OG-O 2.77Å; S22-S36 VanDerWaalsContact OG-O 3.08Å; S22-S36 PolarHBondContact OG-OG 2.8Å; S22-S37 PolarHBondContact OG-N 3.01Å; S22-I63 VanDerWaalsContact CB-O 3.24Å; S22-I63 WeakPolarHBondContact CB-O 3.27Å; S22-I63 PolarHBondContact OG-O 3.14Å; S22-S64 WeakPolarHBondContact CB-O 3.1Å; S22-S64 PolarHBondContact OG-O 2.9Å; S22-F236 WeakPolarHBondContact O-CE2 3.14Å
23S98.9Very high98.6Very high0 Ų037.7 Ų37.70%021%0.207CC..EExtended strand (participates in β ladder)trans-153.3148.6-177.6-1740000110.8K25 S35 S36 D65S23-K25 WeakPolarHBondContact OG-CE 3.38Å; S23-K25 PolarHBondContact OG-NZ 2.89Å; S23-S35 CarbonylContact O-C 3.57Å; S23-S35 VanDerWaalsContact O-CA 3.25Å; S23-S35 WeakPolarHBondContact O-CA 3.37Å; S23-S36 VanDerWaalsContact CB-OG 3.3Å; S23-S36 WeakPolarHBondContact CB-OG 3.44Å; S23-S36 PolarHBondContact N-OG 2.94Å; S23-S36 PolarHBondContact O-N 2.85Å; S23-D65 VanDerWaalsContact CB-OD1 3.26Å; S23-D65 WeakPolarHBondContact CB-OD1 3.28Å; S23-D65 PolarHBondContact OG-OD1 3.24Å
24V98.9Very high98.6Very high0 Ų034.6 Ų34.60%019%0.189CC..EExtended strand (participates in β ladder)trans-132.6137171.6-63.60000108.9V21 L33 A34 C279 A281 A290 I300V21-V24 HydrophobicContact CG1-CG1 3.96Å; V24-L33 HydrophobicContact CB-CD1 4.25Å; V24-A34 CarbonylContact C-O 3.53Å; V24-A34 VanDerWaalsContact CA-O 3.29Å; V24-A34 WeakPolarHBondContact CA-O 3.33Å; V24-C279 HydrophobicContact CG2-CB 4.31Å; V24-A281 HydrophobicContact CG2-CB 4.18Å; V24-A281 WeakPolarHBondContact O-CB 3.36Å; V24-A290 HydrophobicContact CG2-CB 4.1Å; V24-I300 HydrophobicContact CG1-CD1 4.16Å; V24-I300 HydrophobicContact CG1-CG1 3.97Å; V24-I300 HydrophobicContact CG1-CG2 3.96Å
25K98.9Very high98.6Very high38 Ų3834.2 Ų34.217%0.16519%0.187CC..EExtended strand (participates in β ladder)trans-144.9128.1179.3-56.4-67.4164.660.90111S23 A34 D65 V66 W68S23-K25 WeakPolarHBondContact OG-CE 3.38Å; S23-K25 PolarHBondContact OG-NZ 2.89Å; K25-A34 PolarHBondContact N-O 2.98Å; K25-A34 PolarHBondContact O-N 2.77Å; K25-D65 IonicContact NZ-OD1 3.1Å; K25-D65 PolarHBondContact NZ-OD1 2.7Å; K25-D65 IonicContact NZ-OD2 2.55Å; K25-V66 HydrophobicContact CG-CG1 4.27Å; K25-V66 WeakPolarHBondContact CG-O 3.07Å; K25-V66 PolarHBondContact NZ-O 3.28Å; K25-W68 PolarHBondContact O-NE1 2.87Å
26F98.8Very high98.6Very high12 Ų1229.5 Ų29.55%0.05316%0.157CC..EExtended strand (participates in β ladder)trans-70.6145167.1-70.5-75.5000109.9W32 L33 A47 A281 H283 A290F26-W32 CarbonylContact C-O 3.6Å; F26-W32 WeakPolarHBondContact CA-O 3.49Å; F26-L33 HydrophobicContact CD1-CB 4.28Å; F26-L33 HydrophobicContact CD1-CD1 3.85Å; F26-L33 HydrophobicContact CD2-CD1 4.19Å; F26-L33 HydrophobicContact CE1-CB 4.31Å; F26-L33 HydrophobicContact CE1-CD1 3.89Å; F26-L33 HydrophobicContact CE2-CD1 4.25Å; F26-L33 HydrophobicContact CG-CD1 4.01Å; F26-L33 HydrophobicContact CZ-CD1 4.11Å; F26-A47 HydrophobicContact CD1-CB 3.93Å; F26-A47 HydrophobicContact CE1-CB 3.85Å; F26-A281 HydrophobicContact CD2-CB 3.95Å; F26-A281 HydrophobicContact CE2-CB 4.28Å; F26-H283 HydrophobicContact CD1-CB 4.4Å; F26-H283 AromaticContact CD1-CD2 3.69Å; F26-H283 HydrophobicContact CD2-CB 4.01Å; F26-H283 HydrophobicContact CE1-CB 4.37Å; F26-H283 AromaticContact CE1-CD2 3.83Å; F26-H283 HydrophobicContact CE2-CB 3.96Å; F26-H283 HydrophobicContact CG-CB 4.22Å; F26-H283 HydrophobicContact CZ-CB 4.15Å; F26-A290 HydrophobicContact CE2-CB 3.68Å; F26-A290 HydrophobicContact CZ-CB 3.69Å
27S98.7Very high98.7Very high0 Ų027.5 Ų27.50%014%0.137CC..  trans-70.6150.4168.863.50000110N29 G30 Q31 W32 S72 P284S27-N29 VanDerWaalsContact C-N 3.27Å; S27-N29 WeakPolarHBondContact CB-OD1 3.27Å; S27-N29 PolarHBondContact O-N 3.43Å; S27-N29 PolarHBondContact OG-OD1 2.95Å; S27-G30 WeakPolarHBondContact O-CA 3.42Å; S27-G30 PolarHBondContact O-N 3.31Å; S27-Q31 PolarHBondContact OG-N 3.03Å; S27-W32 PolarHBondContact N-O 2.95Å; S27-W32 PolarHBondContact OG-N 3.11Å; S27-W32 PolarHBondContact OG-O 3.29Å; S27-S72 WeakPolarHBondContact CB-OG 3.18Å; S27-P284 WeakPolarHBondContact O-CG 3.44Å
28E97.7Very high98.7Very high74 Ų7428.9 Ų28.935%0.34615%0.15SC..THydrogen-bonded Turntrans-64.3-32.3-174.8-67.3-56.2149.300113G30 Y70 S72 P284 Q285E28-G30 PolarHBondContact O-N 3.37Å; E28-Y70 HydrophobicContact CG-CD1 4.32Å; E28-Y70 HydrophobicContact CG-CD2 4.41Å; E28-Y70 HydrophobicContact CG-CG 4.22Å; E28-S72 PolarHBondContact N-OG 2.88Å; E28-P284 WeakPolarHBondContact O-CG 3.35Å; E28-Q285 PolarHBondContact O-NE2 2.9Å
29N97.8Very high98.7Very high66 Ų6624.9 Ų24.935%0.35313%0.126SC..THydrogen-bonded Turntrans-72.5-0.6170.573.2-14000114.6S27 Q31 S72S27-N29 VanDerWaalsContact C-N 3.27Å; S27-N29 WeakPolarHBondContact CB-OD1 3.27Å; S27-N29 PolarHBondContact O-N 3.43Å; S27-N29 PolarHBondContact OG-OD1 2.95Å; N29-Q31 PolarHBondContact ND2-OE1 3.27Å; N29-Q31 PolarHBondContact O-N 3.24Å; N29-Q31 VanDerWaalsContact O-N 3.16Å; N29-Q31 PolarHBondContact OD1-N 2.8Å; N29-S72 PolarHBondContact N-OG 2.97Å; N29-S72 WeakPolarHBondContact OD1-CB 3.14Å; N29-S72 PolarHBondContact OD1-OG 3.34Å
30G98.2Very high98.7Very high0 Ų024.7 Ų24.70%012%0.124CC..SBendtrans75.5-8.4176.400000116.1S27 E28 W32 A47 H283S27-G30 WeakPolarHBondContact O-CA 3.42Å; S27-G30 PolarHBondContact O-N 3.31Å; E28-G30 PolarHBondContact O-N 3.37Å; G30-W32 PolarHBondContact O-N 2.96Å; G30-A47 WeakPolarHBondContact O-CB 3.28Å; G30-H283 WeakPolarHBondContact CA-NE2 3.21Å; G30-H283 PolarHBondContact O-NE2 2.89Å
31Q98.4Very high98.7Very high96 Ų9626.2 Ų26.245%0.44913%0.13SC..SBendtrans-74.9-28.9-171.6-68.6-176.9-14.500114.3S27 N29 A47S27-Q31 PolarHBondContact OG-N 3.03Å; N29-Q31 PolarHBondContact ND2-OE1 3.27Å; N29-Q31 PolarHBondContact O-N 3.24Å; N29-Q31 VanDerWaalsContact O-N 3.16Å; N29-Q31 PolarHBondContact OD1-N 2.8Å; Q31-A47 WeakPolarHBondContact O-CB 3.46Å; Q31-A47 PolarHBondContact O-N 2.93Å
32W98.7Very high98.7Very high48 Ų4826.2 Ų26.218%0.18213%0.13CC..EExtended strand (participates in β ladder)trans-126.3149.9-167.7-54.4108000111.7F26 S27 G30 V44 W45 N46 E53 W68F26-W32 CarbonylContact C-O 3.6Å; F26-W32 WeakPolarHBondContact CA-O 3.49Å; S27-W32 PolarHBondContact N-O 2.95Å; S27-W32 PolarHBondContact OG-N 3.11Å; S27-W32 PolarHBondContact OG-O 3.29Å; G30-W32 PolarHBondContact O-N 2.96Å; W32-V44 HydrophobicContact CB-CG1 4.16Å; W32-V44 HydrophobicContact CD2-CG1 4.21Å; W32-V44 HydrophobicContact CE3-CG1 3.88Å; W32-V44 HydrophobicContact CG-CG1 4.35Å; W32-W45 CarbonylContact C-O 3.56Å; W32-W45 WeakPolarHBondContact CA-O 3.38Å; W32-N46 HydrophobicContact CE3-CB 4.38Å; W32-N46 HydrophobicContact CZ3-CB 4.07Å; W32-E53 HydrophobicContact CE3-CB 4.45Å; W32-E53 HydrophobicContact CE3-CG 4.46Å; W32-E53 HydrophobicContact CH2-CG 4.01Å; W32-E53 HydrophobicContact CZ3-CB 3.86Å; W32-E53 HydrophobicContact CZ3-CG 3.71Å; W32-W68 HydrophobicContact CB-CH2 3.88Å; W32-W68 HydrophobicContact CB-CZ2 3.76Å; W32-W68 HydrophobicContact CG-CH2 4.39Å
33L98.9Very high98.7Very high2 Ų226.6 Ų26.61%0.0113%0.13CC..EExtended strand (participates in β ladder)trans-113.1126.9162.4-176.773.5000107.9L14 V24 F26 V44 W45 A290 I300 I302L14-L33 HydrophobicContact CD1-CD2 4.07Å; V24-L33 HydrophobicContact CB-CD1 4.25Å; F26-L33 HydrophobicContact CD1-CB 4.28Å; F26-L33 HydrophobicContact CD1-CD1 3.85Å; F26-L33 HydrophobicContact CD2-CD1 4.19Å; F26-L33 HydrophobicContact CE1-CB 4.31Å; F26-L33 HydrophobicContact CE1-CD1 3.89Å; F26-L33 HydrophobicContact CE2-CD1 4.25Å; F26-L33 HydrophobicContact CG-CD1 4.01Å; F26-L33 HydrophobicContact CZ-CD1 4.11Å; L33-V44 CarbonylContact O-C 3.39Å; L33-V44 WeakPolarHBondContact O-CA 3.39Å; L33-W45 HydrophobicContact CB-CB 4.38Å; L33-W45 PolarHBondContact N-O 2.82Å; L33-W45 PolarHBondContact O-N 2.87Å; L33-A290 HydrophobicContact CD1-CB 3.68Å; L33-A290 HydrophobicContact CD2-CB 3.86Å; L33-A290 HydrophobicContact CG-CB 4.47Å; L33-I300 HydrophobicContact CD2-CG2 3.94Å; L33-I302 HydrophobicContact CD2-CD1 3.74Å
34A98.9Very high98.7Very high0 Ų026.6 Ų26.60%013%0.131CC..EExtended strand (participates in β ladder)trans-99.2142.2166.800000109.6V24 K25 I42 K43 V66 W68 L75V24-A34 CarbonylContact C-O 3.53Å; V24-A34 VanDerWaalsContact CA-O 3.29Å; V24-A34 WeakPolarHBondContact CA-O 3.33Å; K25-A34 PolarHBondContact N-O 2.98Å; K25-A34 PolarHBondContact O-N 2.77Å; A34-I42 HydrophobicContact CB-CG2 4.46Å; A34-K43 CarbonylContact C-O 3.56Å; A34-K43 WeakPolarHBondContact CA-O 3.4Å; A34-V66 HydrophobicContact CB-CG1 4.35Å; A34-V66 HydrophobicContact CB-CG2 4.37Å; A34-W68 HydrophobicContact CB-CZ2 3.6Å; A34-L75 HydrophobicContact CB-CD1 4.43Å; A34-L75 HydrophobicContact CB-CD2 3.9Å
35S98.9Very high98.7Very high0 Ų027 Ų270%013%0.132CC..EExtended strand (participates in β ladder)trans-129.5140.7171.361.10000111.4H17 S23 I42 K43 W45 I300H17-S35 PolarHBondContact NE2-OG 3.09Å; S23-S35 CarbonylContact O-C 3.57Å; S23-S35 VanDerWaalsContact O-CA 3.25Å; S23-S35 WeakPolarHBondContact O-CA 3.37Å; S35-I42 CarbonylContact O-C 3.58Å; S35-I42 WeakPolarHBondContact O-CA 3.36Å; S35-I42 WeakPolarHBondContact O-CG2 3.18Å; S35-K43 PolarHBondContact N-O 2.89Å; S35-K43 PolarHBondContact O-N 2.64Å; S35-K43 PolarHBondContact OG-O 2.6Å; S35-W45 PolarHBondContact OG-NE1 3.35Å; S35-I300 WeakPolarHBondContact OG-CD1 3.35Å
36S98.9Very high98.7Very high0 Ų027.2 Ų27.20%014%0.135CC..EExtended strand (participates in β ladder)trans-111.9157.2171.258.20000111.3S22 S23 I63S22-S36 PolarHBondContact N-O 3.3Å; S22-S36 WeakPolarHBondContact OG-CB 3.33Å; S22-S36 PolarHBondContact OG-O 2.77Å; S22-S36 VanDerWaalsContact OG-O 3.08Å; S22-S36 PolarHBondContact OG-OG 2.8Å; S23-S36 VanDerWaalsContact CB-OG 3.3Å; S23-S36 WeakPolarHBondContact CB-OG 3.44Å; S23-S36 PolarHBondContact N-OG 2.94Å; S23-S36 PolarHBondContact O-N 2.85Å; S36-I63 VanDerWaalsContact CB-CG2 3.46Å
37S98.9Very high98.7Very high0 Ų026.7 Ų26.70%013%0.133CC..EExtended strand (participates in β ladder)trans-149.7159.4-177.6171.40000113.2H17 K19 A20 S22 D39 K40 L41 I63H17-S37 VanDerWaalsContact CE1-CB 3.41Å; H17-S37 WeakPolarHBondContact CE1-CB 3.2Å; H17-S37 WeakPolarHBondContact ND1-CB 3.39Å; K19-S37 PolarHBondContact O-OG 2.53Å; K19-S37 VanDerWaalsContact O-OG 3.12Å; A20-S37 VanDerWaalsContact O-CA 3.3Å; A20-S37 WeakPolarHBondContact O-CA 3.49Å; A20-S37 VanDerWaalsContact O-CB 3.29Å; A20-S37 WeakPolarHBondContact O-CB 3.3Å; A20-S37 PolarHBondContact O-OG 2.82Å; S22-S37 PolarHBondContact OG-N 3.01Å; S37-D39 VanDerWaalsContact CB-OD1 3.26Å; S37-D39 WeakPolarHBondContact CB-OD1 3.49Å; S37-D39 PolarHBondContact O-N 2.86Å; S37-D39 VanDerWaalsContact O-N 3.14Å; S37-D39 VanDerWaalsContact OG-CG 3.25Å; S37-D39 PolarHBondContact OG-N 3.36Å; S37-D39 PolarHBondContact OG-OD1 2.83Å; S37-K40 PolarHBondContact O-N 2.82Å; S37-K40 VanDerWaalsContact O-N 3.16Å; S37-L41 PolarHBondContact N-O 3.39Å; S37-I63 PolarHBondContact O-N 3.45Å; S37-I63 VanDerWaalsContact O-N 3.09Å
38A98.9Very high98.6Very high41 Ų4131.3 Ų31.334%0.33915%0.151SC..THydrogen-bonded Turntrans-60.7-11.4166.900000113.5K19 A20 K40K19-A38 HydrophobicContact CB-CB 3.98Å; K19-A38 HydrophobicContact CD-CB 4.27Å; A20-A38 HydrophobicContact CB-CB 4.48Å; A20-A38 PolarHBondContact O-N 3.45Å; A38-K40 PolarHBondContact O-N 2.98Å
39D98.8Very high98.6Very high13 Ų1331.5 Ų31.57%0.0716%0.155CC..THydrogen-bonded Turntrans-77.73.6172.571.712000114.6H17 T18 K19 S37 L41H17-D39 VanDerWaalsContact CA-OD2 3.3Å; H17-D39 WeakPolarHBondContact CA-OD2 3.27Å; H17-D39 IonicContact CE1-OD1 3.56Å; H17-D39 IonicContact CG-OD2 3.8Å; H17-D39 IonicContact ND1-OD1 3.28Å; H17-D39 PolarHBondContact ND1-OD1 2.85Å; H17-D39 IonicContact ND1-OD2 2.86Å; H17-D39 PolarHBondContact ND1-OD2 3.1Å; T18-D39 PolarHBondContact N-OD2 3.3Å; T18-D39 VanDerWaalsContact OG1-CB 3.28Å; T18-D39 WeakPolarHBondContact OG1-CB 3.43Å; K19-D39 HydrophobicContact CB-CB 4.04Å; K19-D39 HydrophobicContact CG-CB 4.23Å; S37-D39 VanDerWaalsContact CB-OD1 3.26Å; S37-D39 WeakPolarHBondContact CB-OD1 3.49Å; S37-D39 PolarHBondContact O-N 2.86Å; S37-D39 VanDerWaalsContact O-N 3.14Å; S37-D39 VanDerWaalsContact OG-CG 3.25Å; S37-D39 PolarHBondContact OG-N 3.36Å; S37-D39 PolarHBondContact OG-OD1 2.83Å; D39-L41 VanDerWaalsContact C-N 3.28Å; D39-L41 VanDerWaalsContact OD1-CB 3.26Å; D39-L41 WeakPolarHBondContact OD1-CB 3.21Å; D39-L41 PolarHBondContact OD1-N 3.48Å
40K98.9Very high98.6Very high100 Ų10029.1 Ų29.144%0.43515%0.145SC..SBendtrans76.410.4176.5-41.5172-83.5-173.90113.9S37 A38 K60 L61S37-K40 PolarHBondContact O-N 2.82Å; S37-K40 VanDerWaalsContact O-N 3.16Å; A38-K40 PolarHBondContact O-N 2.98Å; K40-K60 VanDerWaalsContact CD-O 3.29Å; K40-K60 WeakPolarHBondContact CD-O 3.19Å; K40-L61 WeakPolarHBondContact CG-O 3.45Å
41L98.9Very high98.6Very high46 Ų4635.8 Ų35.824%0.24117%0.174CC..EExtended strand (participates in β ladder)trans-109.9149.6-178.5-56.1175.4000111.7S37 D39S37-L41 PolarHBondContact N-O 3.39Å; D39-L41 VanDerWaalsContact C-N 3.28Å; D39-L41 VanDerWaalsContact OD1-CB 3.26Å; D39-L41 WeakPolarHBondContact OD1-CB 3.21Å; D39-L41 PolarHBondContact OD1-N 3.48Å
42I98.9Very high98.6Very high0 Ų035.5 Ų35.50%017%0.172CC..EExtended strand (participates in β ladder)trans-102.1134.3156.9-53.9167.5000106.9A34 S35 S55 I56 I63 V66 L75A34-I42 HydrophobicContact CB-CG2 4.46Å; S35-I42 CarbonylContact O-C 3.58Å; S35-I42 WeakPolarHBondContact O-CA 3.36Å; S35-I42 WeakPolarHBondContact O-CG2 3.18Å; I42-S55 CarbonylContact O-C 3.58Å; I42-S55 WeakPolarHBondContact O-CA 3.4Å; I42-I56 HydrophobicContact CB-CB 4.22Å; I42-I56 PolarHBondContact N-O 2.8Å; I42-I56 PolarHBondContact O-N 3.37Å; I42-I63 HydrophobicContact CD1-CD1 4.44Å; I42-I63 HydrophobicContact CG1-CD1 3.71Å; I42-V66 HydrophobicContact CD1-CG2 4.31Å; I42-V66 HydrophobicContact CG2-CG2 4.31Å; I42-L75 HydrophobicContact CG2-CD1 4.29Å
43K98.9Very high98.6Very high22 Ų2237.7 Ų37.710%0.09618%0.184CC..EExtended strand (participates in β ladder)trans-114.6144170.1-69.6-179.4179.1-77.30110G16 A34 S35 W45 F52 S55G16-K43 WeakPolarHBondContact O-CE 3.25Å; A34-K43 CarbonylContact C-O 3.56Å; A34-K43 WeakPolarHBondContact CA-O 3.4Å; S35-K43 PolarHBondContact N-O 2.89Å; S35-K43 PolarHBondContact O-N 2.64Å; S35-K43 PolarHBondContact OG-O 2.6Å; K43-W45 HydrophobicContact CB-CZ2 3.7Å; K43-W45 HydrophobicContact CD-CH2 4Å; K43-W45 HydrophobicContact CD-CZ2 3.56Å; K43-W45 HydrophobicContact CG-CZ2 4.27Å; K43-F52 HydrophobicContact CB-CE2 4.33Å; K43-F52 HydrophobicContact CD-CE2 4.2Å; K43-F52 HydrophobicContact CG-CE2 4.11Å; K43-S55 PolarHBondContact NZ-OG 3.12Å
44V98.8Very high98.6Very high1 Ų140.3 Ų40.31%0.00620%0.195CC..EExtended strand (participates in β ladder)trans-114.8134.8176.4-176.70000108.1W32 L33 E53 K54 I56 L75 L89W32-V44 HydrophobicContact CB-CG1 4.16Å; W32-V44 HydrophobicContact CD2-CG1 4.21Å; W32-V44 HydrophobicContact CE3-CG1 3.88Å; W32-V44 HydrophobicContact CG-CG1 4.35Å; L33-V44 CarbonylContact O-C 3.39Å; L33-V44 WeakPolarHBondContact O-CA 3.39Å; V44-E53 HydrophobicContact CB-CB 4.4Å; V44-E53 HydrophobicContact CG1-CB 4.3Å; V44-E53 WeakPolarHBondContact O-CB 3.45Å; V44-E53 PolarHBondContact O-N 3.05Å; V44-K54 HydrophobicContact CB-CG 4.15Å; V44-K54 HydrophobicContact CG2-CG 4.27Å; V44-K54 PolarHBondContact N-O 2.8Å; V44-K54 PolarHBondContact O-N 2.93Å; V44-I56 HydrophobicContact CG2-CD1 4.24Å; V44-L75 HydrophobicContact CG2-CD1 4.37Å; V44-L89 HydrophobicContact CG1-CD1 4.22Å; V44-L89 HydrophobicContact CG2-CD1 3.8Å
45W98.8Very high98.6Very high8 Ų842.8 Ų42.83%0.0321%0.213CC..EExtended strand (participates in β ladder)trans-130.6146.2-177.6-39.682.7000108.5L14 T15 W32 L33 S35 K43 A47 K51 F52 I300L14-W45 HydrophobicContact CB-CE3 4.25Å; L14-W45 HydrophobicContact CB-CH2 4.38Å; L14-W45 HydrophobicContact CB-CZ3 4.17Å; L14-W45 HydrophobicContact CD2-CB 4.14Å; L14-W45 HydrophobicContact CD2-CD2 3.77Å; L14-W45 HydrophobicContact CD2-CE3 3.4Å; L14-W45 VanDerWaalsContact CD2-CE3 3.4Å; L14-W45 HydrophobicContact CD2-CG 4.08Å; L14-W45 HydrophobicContact CD2-CZ3 4.03Å; L14-W45 HydrophobicContact CG-CE3 4.41Å; T15-W45 WeakPolarHBondContact O-CH2 2.91Å; W32-W45 CarbonylContact C-O 3.56Å; W32-W45 WeakPolarHBondContact CA-O 3.38Å; L33-W45 HydrophobicContact CB-CB 4.38Å; L33-W45 PolarHBondContact N-O 2.82Å; L33-W45 PolarHBondContact O-N 2.87Å; S35-W45 PolarHBondContact OG-NE1 3.35Å; K43-W45 HydrophobicContact CB-CZ2 3.7Å; K43-W45 HydrophobicContact CD-CH2 4Å; K43-W45 HydrophobicContact CD-CZ2 3.56Å; K43-W45 HydrophobicContact CG-CZ2 4.27Å; W45-A47 PolarHBondContact O-N 2.86Å; W45-K51 CarbonylContact C-O 3.51Å; W45-K51 VanDerWaalsContact CA-O 3.26Å; W45-K51 WeakPolarHBondContact CA-O 3.33Å; W45-F52 HydrophobicContact CE3-CB 3.75Å; W45-F52 HydrophobicContact CE3-CD2 4.08Å; W45-F52 HydrophobicContact CE3-CG 4.43Å; W45-F52 HydrophobicContact CH2-CD2 4.17Å; W45-F52 HydrophobicContact CZ3-CB 3.72Å; W45-F52 AromaticContact CZ3-CD2 3.92Å; W45-F52 HydrophobicContact CZ3-CD2 3.92Å; W45-F52 HydrophobicContact CZ3-CG 4.27Å; W45-I300 HydrophobicContact CZ2-CD1 4.21Å
46N98.6Very high98.5Very high42 Ų4243 Ų4323%0.22521%0.214CC..EExtended strand (participates in β ladder)trans-69.8130.6168.5177.1-49.4000109.2W32 Y48 D49 G50 K51W32-N46 HydrophobicContact CE3-CB 4.38Å; W32-N46 HydrophobicContact CZ3-CB 4.07Å; N46-Y48 VanDerWaalsContact C-N 3.34Å; N46-Y48 PolarHBondContact O-N 3.04Å; N46-Y48 PolarHBondContact OD1-N 2.91Å; N46-D49 WeakPolarHBondContact CB-OD1 3.32Å; N46-D49 PolarHBondContact OD1-N 3.2Å; N46-D49 PolarHBondContact OD1-OD1 3.35Å; N46-G50 VanDerWaalsContact O-CA 3.27Å; N46-G50 WeakPolarHBondContact O-CA 3.44Å; N46-G50 PolarHBondContact O-N 3.16Å; N46-K51 HydrophobicContact CB-CB 4.47Å; N46-K51 PolarHBondContact N-O 2.84Å
47A98.3Very high98.5Very high1 Ų147 Ų471%0.00824%0.241CC..THydrogen-bonded Turntrans-68.8-29.9-172.500000113.5F26 G30 Q31 W45 M288F26-A47 HydrophobicContact CD1-CB 3.93Å; F26-A47 HydrophobicContact CE1-CB 3.85Å; G30-A47 WeakPolarHBondContact O-CB 3.28Å; Q31-A47 WeakPolarHBondContact O-CB 3.46Å; Q31-A47 PolarHBondContact O-N 2.93Å; W45-A47 PolarHBondContact O-N 2.86Å; A47-M288 WeakPolarHBondContact O-CE 3.15Å
48Y97.8Very high98.5Very high97 Ų9749 Ų4938%0.3826%0.262SS..THydrogen-bonded Turntrans-91.5-31.4-168.9-59.6-68000114.1F12 N46 H283 M286 M288F12-Y48 VanDerWaalsContact CE2-O 3.22Å; F12-Y48 WeakPolarHBondContact CE2-O 3.01Å; N46-Y48 VanDerWaalsContact C-N 3.34Å; N46-Y48 PolarHBondContact O-N 3.04Å; N46-Y48 PolarHBondContact OD1-N 2.91Å; Y48-H283 AromaticContact CE1-NE2 3.79Å; Y48-H283 AromaticContact CZ-NE2 3.92Å; Y48-M286 HydrophobicContact CE1-CG 4.24Å; Y48-M288 HydrophobicContact CD1-SD 4.44Å
49D97.7Very high98.5Very high79 Ų7947.6 Ų47.642%0.42225%0.249SC..THydrogen-bonded Turntrans-116.2-7.5-178.767.77.8000113.5N46 K51N46-D49 WeakPolarHBondContact CB-OD1 3.32Å; N46-D49 PolarHBondContact OD1-N 3.2Å; N46-D49 PolarHBondContact OD1-OD1 3.35Å; D49-K51 PolarHBondContact O-N 3.28Å; D49-K51 VanDerWaalsContact OD1-CB 3.22Å; D49-K51 WeakPolarHBondContact OD1-CB 3.43Å; D49-K51 PolarHBondContact OD1-N 2.9Å
50G97.7Very high98.5Very high15 Ų1555.1 Ų55.116%0.15528%0.281CS..  trans69.214.7-178.400000114.1L14 N46 F52L14-G50 WeakPolarHBondContact CD2-O 3.36Å; N46-G50 VanDerWaalsContact O-CA 3.27Å; N46-G50 WeakPolarHBondContact O-CA 3.44Å; N46-G50 PolarHBondContact O-N 3.16Å; G50-F52 PolarHBondContact O-N 3.25Å
51K98.4Very high98.5Very high140 Ų14054.6 Ų54.661%0.60928%0.282SS*.  trans-70.6134.1-179.6-171179.3175.6-174.80110.7W45 N46 D49 E53W45-K51 CarbonylContact C-O 3.51Å; W45-K51 VanDerWaalsContact CA-O 3.26Å; W45-K51 WeakPolarHBondContact CA-O 3.33Å; N46-K51 HydrophobicContact CB-CB 4.47Å; N46-K51 PolarHBondContact N-O 2.84Å; D49-K51 PolarHBondContact O-N 3.28Å; D49-K51 VanDerWaalsContact OD1-CB 3.22Å; D49-K51 WeakPolarHBondContact OD1-CB 3.43Å; D49-K51 PolarHBondContact OD1-N 2.9Å; K51-E53 PolarHBondContact O-N 2.88Å
52F98.7Very high98.5Very high91 Ų9152.8 Ų52.840%0.39928%0.275SS..EExtended strand (participates in β ladder)trans-65129.6170.5171.6-102000110.8K43 W45 G50 K54 S55K43-F52 HydrophobicContact CB-CE2 4.33Å; K43-F52 HydrophobicContact CD-CE2 4.2Å; K43-F52 HydrophobicContact CG-CE2 4.11Å; W45-F52 HydrophobicContact CE3-CB 3.75Å; W45-F52 HydrophobicContact CE3-CD2 4.08Å; W45-F52 HydrophobicContact CE3-CG 4.43Å; W45-F52 HydrophobicContact CH2-CD2 4.17Å; W45-F52 HydrophobicContact CZ3-CB 3.72Å; W45-F52 AromaticContact CZ3-CD2 3.92Å; W45-F52 HydrophobicContact CZ3-CD2 3.92Å; W45-F52 HydrophobicContact CZ3-CG 4.27Å; G50-F52 PolarHBondContact O-N 3.25Å; F52-K54 VanDerWaalsContact CE2-C 3.43Å; F52-K54 VanDerWaalsContact CE2-O 3.29Å; F52-K54 WeakPolarHBondContact CE2-O 3.32Å; F52-S55 WeakPolarHBondContact CE2-OG 3.41Å; F52-S55 WeakPolarHBondContact CZ-OG 3.42Å
53E98.2Very high98.5Very high94 Ų9453 Ų5344%0.43928%0.276SS..EExtended strand (participates in β ladder)trans-102.3-58.7-179.9179.663-161.400111.4W32 V44 K51W32-E53 HydrophobicContact CE3-CB 4.45Å; W32-E53 HydrophobicContact CE3-CG 4.46Å; W32-E53 HydrophobicContact CH2-CG 4.01Å; W32-E53 HydrophobicContact CZ3-CB 3.86Å; W32-E53 HydrophobicContact CZ3-CG 3.71Å; V44-E53 HydrophobicContact CB-CB 4.4Å; V44-E53 HydrophobicContact CG1-CB 4.3Å; V44-E53 WeakPolarHBondContact O-CB 3.45Å; V44-E53 PolarHBondContact O-N 3.05Å; K51-E53 PolarHBondContact O-N 2.88Å
54K98.2Very high98.5Very high56 Ų5653 Ų5324%0.24328%0.279CS..EExtended strand (participates in β ladder)trans-159.9163.4-177.965.5-177.671.3175.20112.9V44 F52 L89 V90V44-K54 HydrophobicContact CB-CG 4.15Å; V44-K54 HydrophobicContact CG2-CG 4.27Å; V44-K54 PolarHBondContact N-O 2.8Å; V44-K54 PolarHBondContact O-N 2.93Å; F52-K54 VanDerWaalsContact CE2-C 3.43Å; F52-K54 VanDerWaalsContact CE2-O 3.29Å; F52-K54 WeakPolarHBondContact CE2-O 3.32Å; K54-L89 PolarHBondContact NZ-O 2.93Å; K54-V90 PolarHBondContact NZ-O 3.11Å
55S98.5Very high98.5Very high53 Ų5353.1 Ų53.137%0.37128%0.28SS..EExtended strand (participates in β ladder)trans-110.5137.4167.4-60.80000109.8I42 K43 F52I42-S55 CarbonylContact O-C 3.58Å; I42-S55 WeakPolarHBondContact O-CA 3.4Å; K43-S55 PolarHBondContact NZ-OG 3.12Å; F52-S55 WeakPolarHBondContact CE2-OG 3.41Å; F52-S55 WeakPolarHBondContact CZ-OG 3.42Å
56I98.7Very high98.5Very high4 Ų452.8 Ų52.82%0.02128%0.278CS..EExtended strand (participates in β ladder)trans-113.3125.1174.9-56.2171000107.2I42 V44 L75 W87I42-I56 HydrophobicContact CB-CB 4.22Å; I42-I56 PolarHBondContact N-O 2.8Å; I42-I56 PolarHBondContact O-N 3.37Å; V44-I56 HydrophobicContact CG2-CD1 4.24Å; I56-L75 HydrophobicContact CD1-CD1 3.88Å; I56-W87 HydrophobicContact CG2-CB 4.47Å; I56-W87 HydrophobicContact CG2-CD2 3.6Å; I56-W87 HydrophobicContact CG2-CE3 3.32Å; I56-W87 HydrophobicContact CG2-CG 4.1Å; I56-W87 HydrophobicContact CG2-CH2 4.29Å; I56-W87 HydrophobicContact CG2-CZ3 3.69Å
57S98.4Very high98.5Very high83 Ų8350.9 Ų50.958%0.5827%0.269SS*.EExtended strand (participates in β ladder)trans-127.8153.8-174.962.60000111.4W87S57-W87 WeakPolarHBondContact O-CZ3 3.25Å
58G98.6Very high98.5Very high43 Ų4351.4 Ų51.444%0.44327%0.27SS..  trans152.3-8.7170.400000115K85G58-K85 VanDerWaalsContact O-CE 3.29Å; G58-K85 WeakPolarHBondContact O-CE 3.26Å
59H98.8Very high98.6Very high12 Ų1246.8 Ų46.86%0.05625%0.252CS..  trans-69.4149.7163.7-83.4-68000111.1I63 S77 S79 D81 W87H59-I63 HydrophobicContact CB-CD1 4.33Å; H59-I63 HydrophobicContact CB-CG1 4.13Å; H59-S77 PolarHBondContact CD2-OG 3.29Å; H59-S77 PolarHBondContact NE2-OG 3.02Å; H59-S79 WeakPolarHBondContact CE1-CB 3.42Å; H59-S79 WeakPolarHBondContact ND1-CB 3.33Å; H59-S79 PolarHBondContact ND1-OG 2.62Å; H59-D81 WeakPolarHBondContact CA-OD2 3.28Å; H59-D81 IonicContact CE1-OD1 3.69Å; H59-D81 IonicContact CE1-OD2 3.34Å; H59-D81 IonicContact CG-OD2 3.58Å; H59-D81 IonicContact ND1-OD1 3.38Å; H59-D81 PolarHBondContact ND1-OD1 3.48Å; H59-D81 IonicContact ND1-OD2 4Å; H59-D81 PolarHBondContact ND1-OD2 2.86Å; H59-W87 AromaticContact CD2-CZ2 3.85Å
60K98.8Very high98.6Very high171 Ų17148.6 Ų48.674%0.74325%0.254SS*.SBendtrans-90-25.4-178.8-65.3-174.6178.1-1750112.7K40 D81K40-K60 VanDerWaalsContact CD-O 3.29Å; K40-K60 WeakPolarHBondContact CD-O 3.19Å; K60-D81 HydrophobicContact CB-CB 4.1Å; K60-D81 PolarHBondContact N-OD2 2.69Å
61L98.9Very high98.5Very high88 Ų8850.8 Ų50.846%0.46126%0.262SS..SBendtrans-131.2-178.6179.6-61.7177.7000110.2K40 S79 D80 D81K40-L61 WeakPolarHBondContact CG-O 3.45Å; L61-S79 PolarHBondContact O-OG 3.31Å; L61-D80 HydrophobicContact CB-CB 3.85Å; L61-D80 HydrophobicContact CD1-CB 4.25Å; L61-D81 HydrophobicContact CB-CB 4.13Å; L61-D81 HydrophobicContact CD1-CB 4.4Å; L61-D81 HydrophobicContact CG-CB 4.24Å
62G98.8Very high98.5Very high9 Ų944.4 Ų44.49%0.09324%0.235CC..  trans-55.1151.4-175.500000112.4S79 D80G62-S79 VanDerWaalsContact O-CA 3.28Å; G62-S79 WeakPolarHBondContact O-CA 3.4Å; G62-S79 WeakPolarHBondContact O-CB 3.38Å; G62-S79 PolarHBondContact O-OG 2.84Å; G62-D80 PolarHBondContact O-N 3.47Å
63I98.9Very high98.5Very high3 Ų347 Ų472%0.01524%0.242CC..EExtended strand (participates in β ladder)trans-104.8125.3176.6-56.6175.9000107S22 S36 S37 I42 H59 D65 S78S22-I63 VanDerWaalsContact CB-O 3.24Å; S22-I63 WeakPolarHBondContact CB-O 3.27Å; S22-I63 PolarHBondContact OG-O 3.14Å; S36-I63 VanDerWaalsContact CB-CG2 3.46Å; S37-I63 PolarHBondContact O-N 3.45Å; S37-I63 VanDerWaalsContact O-N 3.09Å; I42-I63 HydrophobicContact CD1-CD1 4.44Å; I42-I63 HydrophobicContact CG1-CD1 3.71Å; H59-I63 HydrophobicContact CB-CD1 4.33Å; H59-I63 HydrophobicContact CB-CG1 4.13Å; I63-D65 WeakPolarHBondContact CG2-O 3.26Å; I63-S78 CarbonylContact C-O 3.55Å; I63-S78 WeakPolarHBondContact CA-O 3.42Å; I63-S78 VanDerWaalsContact CG2-O 3.3Å; I63-S78 WeakPolarHBondContact CG2-O 3.5Å
64S98.9Very high98.5Very high22 Ų2244.7 Ų44.715%0.15423%0.231CC..EExtended strand (participates in β ladder)trans-93.1-32-177.9-73.70000112.5S22 S78 D80 F106S22-S64 WeakPolarHBondContact CB-O 3.1Å; S22-S64 PolarHBondContact OG-O 2.9Å; S64-S78 PolarHBondContact N-O 3.46Å; S64-D80 PolarHBondContact OG-OD1 3.04Å; S64-F106 VanDerWaalsContact CB-O 3.29Å; S64-F106 WeakPolarHBondContact CB-O 3.46Å
65D98.9Very high98.5Very high5 Ų542 Ų423%0.02722%0.219CC..EExtended strand (participates in β ladder)trans-148160.4177.1-161.916.9000112.5S23 K25 I63 S77 S78 F106 C108S23-D65 VanDerWaalsContact CB-OD1 3.26Å; S23-D65 WeakPolarHBondContact CB-OD1 3.28Å; S23-D65 PolarHBondContact OG-OD1 3.24Å; K25-D65 IonicContact NZ-OD1 3.1Å; K25-D65 PolarHBondContact NZ-OD1 2.7Å; K25-D65 IonicContact NZ-OD2 2.55Å; I63-D65 WeakPolarHBondContact CG2-O 3.26Å; D65-S77 VanDerWaalsContact O-CA 3.32Å; D65-S77 WeakPolarHBondContact O-CA 3.21Å; D65-S78 VanDerWaalsContact CB-OG 3.31Å; D65-S78 WeakPolarHBondContact CB-OG 3.28Å; D65-S78 PolarHBondContact N-OG 2.95Å; D65-S78 PolarHBondContact O-N 3.33Å; D65-F106 WeakPolarHBondContact CB-O 3.25Å; D65-C108 PolarHBondContact OD2-N 2.77Å
66V98.9Very high98.6Very high0 Ų039.5 Ų39.50%020%0.202CC..EExtended strand (participates in β ladder)trans-138.4145.8173.665.50000109.5K25 A34 I42 L75 C76K25-V66 HydrophobicContact CG-CG1 4.27Å; K25-V66 WeakPolarHBondContact CG-O 3.07Å; K25-V66 PolarHBondContact NZ-O 3.28Å; A34-V66 HydrophobicContact CB-CG1 4.35Å; A34-V66 HydrophobicContact CB-CG2 4.37Å; I42-V66 HydrophobicContact CD1-CG2 4.31Å; I42-V66 HydrophobicContact CG2-CG2 4.31Å; V66-L75 HydrophobicContact CG2-CB 4.5Å; V66-L75 HydrophobicContact CG2-CD2 3.86Å; V66-C76 CarbonylContact C-O 3.55Å; V66-C76 VanDerWaalsContact CA-O 3.29Å; V66-C76 WeakPolarHBondContact CA-O 3.29Å
67S98.8Very high98.6Very high3 Ų339.3 Ų39.32%0.02120%0.201CC..EExtended strand (participates in β ladder)trans-139.3149175.259.60000111.6L75 C76S67-L75 CarbonylContact O-C 3.49Å; S67-L75 VanDerWaalsContact O-CA 3.3Å; S67-L75 WeakPolarHBondContact O-CA 3.41Å; S67-C76 PolarHBondContact N-O 2.75Å; S67-C76 PolarHBondContact O-N 3.25Å
68W98.8Very high98.6Very high12 Ų1235.4 Ų35.45%0.04517%0.173CC..EExtended strand (participates in β ladder)trans-92.4145.2175-72.2101000110.9K25 W32 A34 L75 L89 F110K25-W68 PolarHBondContact O-NE1 2.87Å; W32-W68 HydrophobicContact CB-CH2 3.88Å; W32-W68 HydrophobicContact CB-CZ2 3.76Å; W32-W68 HydrophobicContact CG-CH2 4.39Å; A34-W68 HydrophobicContact CB-CZ2 3.6Å; W68-L75 HydrophobicContact CD2-CD2 3.32Å; W68-L75 HydrophobicContact CD2-CG 4.25Å; W68-L75 HydrophobicContact CE3-CD2 3.44Å; W68-L75 VanDerWaalsContact CE3-CD2 3.44Å; W68-L75 HydrophobicContact CE3-CG 3.87Å; W68-L75 HydrophobicContact CG-CD2 3.85Å; W68-L75 HydrophobicContact CH2-CD1 4.19Å; W68-L75 HydrophobicContact CH2-CD2 4.01Å; W68-L75 HydrophobicContact CH2-CG 4.21Å; W68-L75 HydrophobicContact CZ2-CD2 3.9Å; W68-L75 HydrophobicContact CZ3-CD1 4.25Å; W68-L75 HydrophobicContact CZ3-CD2 3.77Å; W68-L75 HydrophobicContact CZ3-CG 3.83Å; W68-L89 HydrophobicContact CH2-CD1 3.59Å; W68-L89 HydrophobicContact CH2-CD2 3.8Å; W68-L89 HydrophobicContact CH2-CG 4.26Å; W68-L89 HydrophobicContact CZ3-CB 4.45Å; W68-L89 HydrophobicContact CZ3-CD1 3.85Å; W68-L89 HydrophobicContact CZ3-CD2 3.72Å; W68-L89 HydrophobicContact CZ3-CG 4.19Å; W68-F110 VanDerWaalsContact O-CD2 3.25Å; W68-F110 WeakPolarHBondContact O-CD2 3.42Å
69S98.7Very high98.6Very high0 Ų033.3 Ų33.30%015%0.152CC..  trans-68.3154.1157.561.20000110.1D71 S72 R73 F74S69-D71 WeakPolarHBondContact CB-OD1 3.45Å; S69-D71 PolarHBondContact O-N 2.97Å; S69-D71 PolarHBondContact OG-OD1 2.89Å; S69-S72 WeakPolarHBondContact O-CA 3.26Å; S69-S72 PolarHBondContact O-N 3Å; S69-R73 PolarHBondContact OG-N 3.27Å; S69-F74 PolarHBondContact N-O 3.08Å; S69-F74 PolarHBondContact OG-N 3.38Å; S69-F74 PolarHBondContact OG-O 2.72Å
70Y97.5Very high98.6Very high116 Ų11635 Ų3546%0.45516%0.161SC..THydrogen-bonded Turntrans-66.2-20.2-176.2-112.7-101.8000114.2E28 S72 P112 S114E28-Y70 HydrophobicContact CG-CD1 4.32Å; E28-Y70 HydrophobicContact CG-CD2 4.41Å; E28-Y70 HydrophobicContact CG-CG 4.22Å; Y70-S72 VanDerWaalsContact C-N 3.32Å; Y70-P112 VanDerWaalsContact CB-O 3.32Å; Y70-P112 WeakPolarHBondContact CB-O 3.26Å; Y70-P112 HydrophobicContact CD2-CB 4.45Å; Y70-P112 HydrophobicContact CE2-CB 4.24Å; Y70-P112 HydrophobicContact CE2-CG 4.48Å; Y70-S114 WeakPolarHBondContact CB-OG 3.31Å; Y70-S114 PolarHBondContact N-OG 2.78Å
71D97Very high98.6Very high61 Ų6128.1 Ų28.133%0.32613%0.133SC..THydrogen-bonded Turntrans-89.45.6172.965.41.6000113.3S69 R73S69-D71 WeakPolarHBondContact CB-OD1 3.45Å; S69-D71 PolarHBondContact O-N 2.97Å; S69-D71 PolarHBondContact OG-OD1 2.89Å; D71-R73 HydrophobicContact CB-CG 4.48Å; D71-R73 PolarHBondContact O-N 3.07Å; D71-R73 VanDerWaalsContact O-N 3.1Å; D71-R73 PolarHBondContact OD1-N 2.73Å; D71-R73 VanDerWaalsContact OD1-N 3.11Å; D71-R73 IonicContact OD2-CZ 3.36Å; D71-R73 IonicContact OD2-NE 2.72Å; D71-R73 PolarHBondContact OD2-NE 3.12Å; D71-R73 IonicContact OD2-NH2 2.88Å; D71-R73 PolarHBondContact OD2-NH2 3.47Å
72S98.1Very high98.6Very high7 Ų728.6 Ų28.65%0.04913%0.131CC..SBendtrans57.815.5-177.1-60.90000115.5S27 E28 N29 S69 Y70S27-S72 WeakPolarHBondContact CB-OG 3.18Å; E28-S72 PolarHBondContact N-OG 2.88Å; N29-S72 PolarHBondContact N-OG 2.97Å; N29-S72 WeakPolarHBondContact OD1-CB 3.14Å; N29-S72 PolarHBondContact OD1-OG 3.34Å; S69-S72 WeakPolarHBondContact O-CA 3.26Å; S69-S72 PolarHBondContact O-N 3Å; Y70-S72 VanDerWaalsContact C-N 3.32Å
73R98Very high98.6Very high144 Ų14429 Ų2954%0.54313%0.132SC..SBendtrans-91.6-29.7-177.4-66.3-168.3-64.2-174.2-4.2113.8S69 D71 L89S69-R73 PolarHBondContact OG-N 3.27Å; D71-R73 HydrophobicContact CB-CG 4.48Å; D71-R73 PolarHBondContact O-N 3.07Å; D71-R73 VanDerWaalsContact O-N 3.1Å; D71-R73 PolarHBondContact OD1-N 2.73Å; D71-R73 VanDerWaalsContact OD1-N 3.11Å; D71-R73 IonicContact OD2-CZ 3.36Å; D71-R73 IonicContact OD2-NE 2.72Å; D71-R73 PolarHBondContact OD2-NE 3.12Å; D71-R73 IonicContact OD2-NH2 2.88Å; D71-R73 PolarHBondContact OD2-NH2 3.47Å; R73-L89 VanDerWaalsContact O-CB 3.25Å; R73-L89 WeakPolarHBondContact O-CB 3.29Å; R73-L89 PolarHBondContact O-N 3.11Å
74F98.7Very high98.6Very high47 Ų4728.9 Ų28.921%0.20613%0.131CC..EExtended strand (participates in β ladder)trans-119.7150.8-175-52.7-67.8000111.8S69 L86 W87 D88 L95 F110S69-F74 PolarHBondContact N-O 3.08Å; S69-F74 PolarHBondContact OG-N 3.38Å; S69-F74 PolarHBondContact OG-O 2.72Å; F74-L86 HydrophobicContact CB-CD1 3.94Å; F74-L86 HydrophobicContact CG-CD1 4.49Å; F74-W87 VanDerWaalsContact CA-O 3.23Å; F74-W87 WeakPolarHBondContact CA-O 3.23Å; F74-D88 HydrophobicContact CD1-CB 4.45Å; F74-D88 HydrophobicContact CE1-CB 4.42Å; F74-L95 HydrophobicContact CD1-CD1 3.73Å; F74-L95 HydrophobicContact CE1-CD1 3.59Å; F74-F110 HydrophobicContact CB-CZ 4.11Å
75L98.9Very high98.6Very high0 Ų029 Ų290%013%0.129CC..EExtended strand (participates in β ladder)trans-117.8144.4169.2-72.2166.3000109.2A34 I42 V44 I56 V66 S67 W68 L86 W87 L89A34-L75 HydrophobicContact CB-CD1 4.43Å; A34-L75 HydrophobicContact CB-CD2 3.9Å; I42-L75 HydrophobicContact CG2-CD1 4.29Å; V44-L75 HydrophobicContact CG2-CD1 4.37Å; I56-L75 HydrophobicContact CD1-CD1 3.88Å; V66-L75 HydrophobicContact CG2-CB 4.5Å; V66-L75 HydrophobicContact CG2-CD2 3.86Å; S67-L75 CarbonylContact O-C 3.49Å; S67-L75 VanDerWaalsContact O-CA 3.3Å; S67-L75 WeakPolarHBondContact O-CA 3.41Å; W68-L75 HydrophobicContact CD2-CD2 3.32Å; W68-L75 HydrophobicContact CD2-CG 4.25Å; W68-L75 HydrophobicContact CE3-CD2 3.44Å; W68-L75 VanDerWaalsContact CE3-CD2 3.44Å; W68-L75 HydrophobicContact CE3-CG 3.87Å; W68-L75 HydrophobicContact CG-CD2 3.85Å; W68-L75 HydrophobicContact CH2-CD1 4.19Å; W68-L75 HydrophobicContact CH2-CD2 4.01Å; W68-L75 HydrophobicContact CH2-CG 4.21Å; W68-L75 HydrophobicContact CZ2-CD2 3.9Å; W68-L75 HydrophobicContact CZ3-CD1 4.25Å; W68-L75 HydrophobicContact CZ3-CD2 3.77Å; W68-L75 HydrophobicContact CZ3-CG 3.83Å; L75-L86 CarbonylContact O-C 3.57Å; L75-L86 WeakPolarHBondContact O-CA 3.36Å; L75-W87 HydrophobicContact CB-CB 4.27Å; L75-W87 PolarHBondContact N-O 3.3Å; L75-W87 PolarHBondContact O-N 2.8Å; L75-L89 HydrophobicContact CD1-CD1 3.98Å
76C98.9Very high98.6Very high0 Ų029.1 Ų29.10%013%0.13CC..EExtended strand (participates in β ladder)trans-118.2134.6165.3178.70000108.4V66 S67 K85 F110 I117V66-C76 CarbonylContact C-O 3.55Å; V66-C76 VanDerWaalsContact CA-O 3.29Å; V66-C76 WeakPolarHBondContact CA-O 3.29Å; S67-C76 PolarHBondContact N-O 2.75Å; S67-C76 PolarHBondContact O-N 3.25Å; C76-K85 VanDerWaalsContact CA-O 3.31Å; C76-K85 WeakPolarHBondContact CA-O 3.12Å; C76-F110 HydrophobicContact CB-CD2 4.18Å; C76-F110 HydrophobicContact CB-CE2 3.45Å; C76-F110 VanDerWaalsContact CB-CE2 3.45Å; C76-F110 HydrophobicContact CB-CZ 3.91Å; C76-I117 HydrophobicContact CB-CD1 3.91Å; C76-I117 HydrophobicContact CB-CG1 4.34Å
77S99Very high98.6Very high0 Ų029.3 Ų29.30%013%0.131CC..EExtended strand (participates in β ladder)trans-124.1145.1175.8550000111.8H59 D65 L84 K85 W87H59-S77 PolarHBondContact CD2-OG 3.29Å; H59-S77 PolarHBondContact NE2-OG 3.02Å; D65-S77 VanDerWaalsContact O-CA 3.32Å; D65-S77 WeakPolarHBondContact O-CA 3.21Å; S77-L84 CarbonylContact O-C 3.58Å; S77-L84 WeakPolarHBondContact O-CA 3.27Å; S77-L84 VanDerWaalsContact O-CB 3.29Å; S77-L84 WeakPolarHBondContact O-CB 3.38Å; S77-K85 PolarHBondContact N-O 3.09Å; S77-K85 PolarHBondContact O-N 2.92Å; S77-W87 PolarHBondContact OG-NE1 3.34Å
78S99Very high98.6Very high0 Ų030.7 Ų30.70%014%0.138CC..EExtended strand (participates in β ladder)trans-112.6135.9176.654.60000111I63 S64 D65 V105 F106I63-S78 CarbonylContact C-O 3.55Å; I63-S78 WeakPolarHBondContact CA-O 3.42Å; I63-S78 VanDerWaalsContact CG2-O 3.3Å; I63-S78 WeakPolarHBondContact CG2-O 3.5Å; S64-S78 PolarHBondContact N-O 3.46Å; D65-S78 VanDerWaalsContact CB-OG 3.31Å; D65-S78 WeakPolarHBondContact CB-OG 3.28Å; D65-S78 PolarHBondContact N-OG 2.95Å; D65-S78 PolarHBondContact O-N 3.33Å; S78-V105 CarbonylContact C-O 3.53Å; S78-V105 VanDerWaalsContact CB-O 3.32Å; S78-V105 WeakPolarHBondContact CB-O 2.82Å; S78-F106 PolarHBondContact OG-O 2.86Å
79S99Very high98.6Very high0 Ų030.9 Ų30.90%014%0.139CC..EExtended strand (participates in β ladder)trans-136.3156.1-169.6178.60000113.9H59 L61 G62 D81 K82 T83 V105H59-S79 WeakPolarHBondContact CE1-CB 3.42Å; H59-S79 WeakPolarHBondContact ND1-CB 3.33Å; H59-S79 PolarHBondContact ND1-OG 2.62Å; L61-S79 PolarHBondContact O-OG 3.31Å; G62-S79 VanDerWaalsContact O-CA 3.28Å; G62-S79 WeakPolarHBondContact O-CA 3.4Å; G62-S79 WeakPolarHBondContact O-CB 3.38Å; G62-S79 PolarHBondContact O-OG 2.84Å; S79-D81 WeakPolarHBondContact CB-OD1 3.44Å; S79-D81 PolarHBondContact O-N 3.32Å; S79-D81 PolarHBondContact OG-N 2.93Å; S79-D81 VanDerWaalsContact OG-N 3.16Å; S79-D81 PolarHBondContact OG-OD1 2.83Å; S79-K82 PolarHBondContact O-N 2.77Å; S79-K82 VanDerWaalsContact O-N 3.14Å; S79-T83 PolarHBondContact N-O 3.01Å; S79-V105 PolarHBondContact N-O 3.29Å; S79-V105 PolarHBondContact O-N 2.92Å
80D98.9Very high98.4Very high46 Ų4636.3 Ų36.325%0.24617%0.172CC..THydrogen-bonded Turntrans-63.2-14.7170.3-53.9-13.2000112.1L61 G62 S64 K82 Y104L61-D80 HydrophobicContact CB-CB 3.85Å; L61-D80 HydrophobicContact CD1-CB 4.25Å; G62-D80 PolarHBondContact O-N 3.47Å; S64-D80 PolarHBondContact OG-OD1 3.04Å; D80-K82 PolarHBondContact O-N 2.92Å; D80-K82 VanDerWaalsContact O-N 3.1Å; D80-Y104 HydrophobicContact CB-CD1 3.79Å; D80-Y104 HydrophobicContact CB-CE1 4.11Å; D80-Y104 HydrophobicContact CB-CG 4.16Å; D80-Y104 VanDerWaalsContact O-CD1 3.23Å; D80-Y104 WeakPolarHBondContact O-CD1 3.37Å
81D98.9Very high98.4Very high28 Ų2833.8 Ų33.815%0.1517%0.172CC..THydrogen-bonded Turntrans-73.89.8171.774.316.8000114.1H59 K60 L61 S79 T83H59-D81 WeakPolarHBondContact CA-OD2 3.28Å; H59-D81 IonicContact CE1-OD1 3.69Å; H59-D81 IonicContact CE1-OD2 3.34Å; H59-D81 IonicContact CG-OD2 3.58Å; H59-D81 IonicContact ND1-OD1 3.38Å; H59-D81 PolarHBondContact ND1-OD1 3.48Å; H59-D81 IonicContact ND1-OD2 4Å; H59-D81 PolarHBondContact ND1-OD2 2.86Å; K60-D81 HydrophobicContact CB-CB 4.1Å; K60-D81 PolarHBondContact N-OD2 2.69Å; L61-D81 HydrophobicContact CB-CB 4.13Å; L61-D81 HydrophobicContact CD1-CB 4.4Å; L61-D81 HydrophobicContact CG-CB 4.24Å; S79-D81 WeakPolarHBondContact CB-OD1 3.44Å; S79-D81 PolarHBondContact O-N 3.32Å; S79-D81 PolarHBondContact OG-N 2.93Å; S79-D81 VanDerWaalsContact OG-N 3.16Å; S79-D81 PolarHBondContact OG-OD1 2.83Å; D81-T83 PolarHBondContact O-N 2.95Å; D81-T83 WeakPolarHBondContact OD1-CB 3.18Å; D81-T83 PolarHBondContact OD1-N 2.95Å; D81-T83 VanDerWaalsContact OD1-N 3.08Å; D81-T83 PolarHBondContact OD1-OG1 2.86Å
82K98.9Very high98.3Very high97 Ų9732.1 Ų32.142%0.42217%0.168SC..SBendtrans68.513.1177.6-43.7-179.9175.7-162.10113.8S79 D80 S102 N103S79-K82 PolarHBondContact O-N 2.77Å; S79-K82 VanDerWaalsContact O-N 3.14Å; D80-K82 PolarHBondContact O-N 2.92Å; D80-K82 VanDerWaalsContact O-N 3.1Å; K82-S102 WeakPolarHBondContact CD-O 3.43Å; K82-S102 WeakPolarHBondContact CE-O 3.49Å; K82-S102 PolarHBondContact NZ-O 3.36Å; K82-N103 WeakPolarHBondContact CA-O 3.35Å; K82-N103 WeakPolarHBondContact CB-O 3.27Å
83T99Very high98.3Very high19 Ų1938.6 Ų38.612%0.11720%0.196CC..EExtended strand (participates in β ladder)trans-121.4156.7179.674.90000111.7S79 D81 T97 L98 K99S79-T83 PolarHBondContact N-O 3.01Å; D81-T83 PolarHBondContact O-N 2.95Å; D81-T83 WeakPolarHBondContact OD1-CB 3.18Å; D81-T83 PolarHBondContact OD1-N 2.95Å; D81-T83 VanDerWaalsContact OD1-N 3.08Å; D81-T83 PolarHBondContact OD1-OG1 2.86Å; T83-T97 HydrophobicContact CG2-CG2 3.95Å; T83-L98 WeakPolarHBondContact CA-O 3.32Å; T83-K99 HydrophobicContact CG2-CG 4.07Å
84L99Very high98.3Very high0 Ų034.2 Ų34.20%019%0.187CC..EExtended strand (participates in β ladder)trans-103.4154.9156.5-51.593.3000110S77 T97 L98 V105 C108 I117 W129S77-L84 CarbonylContact O-C 3.58Å; S77-L84 WeakPolarHBondContact O-CA 3.27Å; S77-L84 VanDerWaalsContact O-CB 3.29Å; S77-L84 WeakPolarHBondContact O-CB 3.38Å; L84-T97 CarbonylContact O-C 3.55Å; L84-T97 WeakPolarHBondContact O-CA 3.18Å; L84-L98 HydrophobicContact CB-CB 4Å; L84-L98 HydrophobicContact CB-CD1 3.99Å; L84-L98 HydrophobicContact CB-CG 4.26Å; L84-L98 HydrophobicContact CD1-CB 4.16Å; L84-L98 PolarHBondContact N-O 2.88Å; L84-L98 VanDerWaalsContact N-O 3.11Å; L84-L98 PolarHBondContact O-N 2.84Å; L84-V105 HydrophobicContact CD1-CG1 3.83Å; L84-V105 HydrophobicContact CD1-CG2 4.18Å; L84-V105 HydrophobicContact CD2-CG1 4.07Å; L84-V105 HydrophobicContact CG-CB 4.44Å; L84-V105 HydrophobicContact CG-CG1 3.82Å; L84-C108 HydrophobicContact CD2-CB 3.49Å; L84-C108 VanDerWaalsContact CD2-CB 3.49Å; L84-I117 HydrophobicContact CD2-CG2 4.27Å; L84-W129 HydrophobicContact CD1-CZ2 3.83Å
85K98.9Very high98.3Very high25 Ų2535.7 Ų35.711%0.10920%0.196CC..EExtended strand (participates in β ladder)trans-127.8136.1172.4-71.8176-176.3-75.20110.7G58 C76 S77 W87 K96 T97G58-K85 VanDerWaalsContact O-CE 3.29Å; G58-K85 WeakPolarHBondContact O-CE 3.26Å; C76-K85 VanDerWaalsContact CA-O 3.31Å; C76-K85 WeakPolarHBondContact CA-O 3.12Å; S77-K85 PolarHBondContact N-O 3.09Å; S77-K85 PolarHBondContact O-N 2.92Å; K85-W87 HydrophobicContact CB-CD2 4.31Å; K85-W87 VanDerWaalsContact CB-CE2 3.42Å; K85-W87 HydrophobicContact CB-CH2 4.18Å; K85-W87 HydrophobicContact CB-CZ2 3.35Å; K85-W87 HydrophobicContact CD-CH2 3.5Å; K85-W87 VanDerWaalsContact CD-CH2 3.5Å; K85-W87 HydrophobicContact CD-CZ2 3.33Å; K85-W87 HydrophobicContact CG-CH2 4.45Å; K85-W87 HydrophobicContact CG-CZ2 3.96Å; K85-W87 PolarHBondContact O-NE1 2.74Å; K85-K96 WeakPolarHBondContact CA-O 3.43Å; K85-T97 HydrophobicContact CG-CG2 4.31Å; K85-T97 PolarHBondContact NZ-OG1 3.38Å
86L98.9Very high98.3Very high7 Ų739.1 Ų39.14%0.03721%0.211CC..EExtended strand (participates in β ladder)trans-96.4129.4171.3179.767000108.5F74 L75 C94 L95 K96 F110 I117 V131F74-L86 HydrophobicContact CB-CD1 3.94Å; F74-L86 HydrophobicContact CG-CD1 4.49Å; L75-L86 CarbonylContact O-C 3.57Å; L75-L86 WeakPolarHBondContact O-CA 3.36Å; L86-C94 CarbonylContact O-C 3.57Å; L86-L95 HydrophobicContact CD2-CB 4.17Å; L86-L95 HydrophobicContact CD2-CD1 4.25Å; L86-L95 HydrophobicContact CG-CB 4.22Å; L86-L95 HydrophobicContact CG-CD1 4.31Å; L86-L95 PolarHBondContact O-N 2.73Å; L86-K96 HydrophobicContact CB-CB 3.98Å; L86-K96 HydrophobicContact CB-CG 4.48Å; L86-K96 HydrophobicContact CD2-CB 4.42Å; L86-K96 HydrophobicContact CD2-CG 4.02Å; L86-K96 PolarHBondContact N-O 3.3Å; L86-K96 PolarHBondContact O-N 3.2Å; L86-F110 HydrophobicContact CD1-CE1 4.1Å; L86-F110 HydrophobicContact CD1-CZ 3.52Å; L86-I117 HydrophobicContact CD1-CD1 4.33Å; L86-V131 HydrophobicContact CD1-CG1 4.42Å; L86-V131 HydrophobicContact CD2-CG1 3.81Å
87W98.8Very high98.3Very high4 Ų441.7 Ų41.72%0.01523%0.227CC..EExtended strand (participates in β ladder)trans-123.1140.2-175.9-45.290.9000110.7I56 S57 H59 F74 L75 S77 K85 K93 C94I56-W87 HydrophobicContact CG2-CB 4.47Å; I56-W87 HydrophobicContact CG2-CD2 3.6Å; I56-W87 HydrophobicContact CG2-CE3 3.32Å; I56-W87 HydrophobicContact CG2-CG 4.1Å; I56-W87 HydrophobicContact CG2-CH2 4.29Å; I56-W87 HydrophobicContact CG2-CZ3 3.69Å; S57-W87 WeakPolarHBondContact O-CZ3 3.25Å; H59-W87 AromaticContact CD2-CZ2 3.85Å; F74-W87 VanDerWaalsContact CA-O 3.23Å; F74-W87 WeakPolarHBondContact CA-O 3.23Å; L75-W87 HydrophobicContact CB-CB 4.27Å; L75-W87 PolarHBondContact N-O 3.3Å; L75-W87 PolarHBondContact O-N 2.8Å; S77-W87 PolarHBondContact OG-NE1 3.34Å; K85-W87 HydrophobicContact CB-CD2 4.31Å; K85-W87 VanDerWaalsContact CB-CE2 3.42Å; K85-W87 HydrophobicContact CB-CH2 4.18Å; K85-W87 HydrophobicContact CB-CZ2 3.35Å; K85-W87 HydrophobicContact CD-CH2 3.5Å; K85-W87 VanDerWaalsContact CD-CH2 3.5Å; K85-W87 HydrophobicContact CD-CZ2 3.33Å; K85-W87 HydrophobicContact CG-CH2 4.45Å; K85-W87 HydrophobicContact CG-CZ2 3.96Å; K85-W87 PolarHBondContact O-NE1 2.74Å; W87-K93 WeakPolarHBondContact CA-O 3.49Å; W87-C94 HydrophobicContact CE3-CB 3.68Å; W87-C94 HydrophobicContact CH2-CB 4.25Å; W87-C94 HydrophobicContact CZ3-CB 3.51Å
88D98.5Very high98.3Very high32 Ų3241.8 Ų41.817%0.17123%0.227CC..EExtended strand (participates in β ladder)trans-86.1121.7164.7177.2-103.8000109.3F74 V90 S91 G92 K93 L95F74-D88 HydrophobicContact CD1-CB 4.45Å; F74-D88 HydrophobicContact CE1-CB 4.42Å; D88-V90 PolarHBondContact O-N 2.89Å; D88-V90 PolarHBondContact OD1-N 3.35Å; D88-S91 WeakPolarHBondContact CB-OG 3.46Å; D88-S91 WeakPolarHBondContact OD1-CB 3.49Å; D88-S91 PolarHBondContact OD1-N 3.1Å; D88-S91 PolarHBondContact OD1-OG 3.31Å; D88-G92 WeakPolarHBondContact O-CA 3.49Å; D88-G92 PolarHBondContact O-N 2.88Å; D88-K93 PolarHBondContact N-O 2.86Å; D88-L95 HydrophobicContact CB-CD1 4.02Å; D88-L95 HydrophobicContact CB-CD2 4.02Å; D88-L95 HydrophobicContact CB-CG 4.03Å
89L97.4Very high98.3Very high15 Ų1549.3 Ų49.38%0.07926%0.26CS..THydrogen-bonded Turntrans-63.8-41.7-175.1-17872.1000112.2V44 K54 W68 R73 L75V44-L89 HydrophobicContact CG1-CD1 4.22Å; V44-L89 HydrophobicContact CG2-CD1 3.8Å; K54-L89 PolarHBondContact NZ-O 2.93Å; W68-L89 HydrophobicContact CH2-CD1 3.59Å; W68-L89 HydrophobicContact CH2-CD2 3.8Å; W68-L89 HydrophobicContact CH2-CG 4.26Å; W68-L89 HydrophobicContact CZ3-CB 4.45Å; W68-L89 HydrophobicContact CZ3-CD1 3.85Å; W68-L89 HydrophobicContact CZ3-CD2 3.72Å; W68-L89 HydrophobicContact CZ3-CG 4.19Å; R73-L89 VanDerWaalsContact O-CB 3.25Å; R73-L89 WeakPolarHBondContact O-CB 3.29Å; R73-L89 PolarHBondContact O-N 3.11Å; L75-L89 HydrophobicContact CD1-CD1 3.98Å
90V96.3Very high98.3Very high115 Ų11551.4 Ų51.470%0.69728%0.282SS*.THydrogen-bonded Turntrans-66.7-55.3-172.5177.20000109.7K54 D88K54-V90 PolarHBondContact NZ-O 3.11Å; D88-V90 PolarHBondContact O-N 2.89Å; D88-V90 PolarHBondContact OD1-N 3.35Å
91S96.7Very high98.2Very high63 Ų6349.9 Ų49.944%0.44127%0.273SS..THydrogen-bonded Turntrans-80.2-18.8-179.368.40000114.1D88 K93D88-S91 WeakPolarHBondContact CB-OG 3.46Å; D88-S91 WeakPolarHBondContact OD1-CB 3.49Å; D88-S91 PolarHBondContact OD1-N 3.1Å; D88-S91 PolarHBondContact OD1-OG 3.31Å; S91-K93 PolarHBondContact O-N 2.56Å; S91-K93 PolarHBondContact OG-N 2.91Å
92G94Very high98.2Very high25 Ų2552.5 Ų52.526%0.25829%0.294SS..  trans70.18.2-173.700000114.2D88D88-G92 WeakPolarHBondContact O-CA 3.49Å; D88-G92 PolarHBondContact O-N 2.88Å
93K98Very high98.2Very high143 Ų14350.4 Ų50.462%0.62229%0.287SS*.  trans-80.9143.6-175.8-68.9-178.4178.7178.70111.9W87 D88 S91 L95W87-K93 WeakPolarHBondContact CA-O 3.49Å; D88-K93 PolarHBondContact N-O 2.86Å; S91-K93 PolarHBondContact O-N 2.56Å; S91-K93 PolarHBondContact OG-N 2.91Å; K93-L95 PolarHBondContact O-N 2.96Å
94C98.6Very high98.2Very high53 Ų5354.4 Ų54.436%0.35830%0.301SS..EExtended strand (participates in β ladder)trans-73.9111.5165.7-172.30000109.4L86 W87 K96L86-C94 CarbonylContact O-C 3.57Å; W87-C94 HydrophobicContact CE3-CB 3.68Å; W87-C94 HydrophobicContact CH2-CB 4.25Å; W87-C94 HydrophobicContact CZ3-CB 3.51Å; C94-K96 PolarHBondContact SG-O 3.21Å; C94-K96 VanDerWaalsContact SG-O 3.36Å
95L98.6Very high98.2Very high77 Ų7754.4 Ų54.440%0.40330%0.301SS..EExtended strand (participates in β ladder)trans-80.3-40.8179-60.8-176.4000112.1F74 L86 D88 K93F74-L95 HydrophobicContact CD1-CD1 3.73Å; F74-L95 HydrophobicContact CE1-CD1 3.59Å; L86-L95 HydrophobicContact CD2-CB 4.17Å; L86-L95 HydrophobicContact CD2-CD1 4.25Å; L86-L95 HydrophobicContact CG-CB 4.22Å; L86-L95 HydrophobicContact CG-CD1 4.31Å; L86-L95 PolarHBondContact O-N 2.73Å; D88-L95 HydrophobicContact CB-CD1 4.02Å; D88-L95 HydrophobicContact CB-CD2 4.02Å; D88-L95 HydrophobicContact CB-CG 4.03Å; K93-L95 PolarHBondContact O-N 2.96Å
96K98.7Very high98.2Very high73 Ų7355.5 Ų55.532%0.31731%0.306SS..EExtended strand (participates in β ladder)trans-143.9147.5-177.8-57-69.2174.1172.90110.4K85 L86 C94 L98 K132 T133K85-K96 WeakPolarHBondContact CA-O 3.43Å; L86-K96 HydrophobicContact CB-CB 3.98Å; L86-K96 HydrophobicContact CB-CG 4.48Å; L86-K96 HydrophobicContact CD2-CB 4.42Å; L86-K96 HydrophobicContact CD2-CG 4.02Å; L86-K96 PolarHBondContact N-O 3.3Å; L86-K96 PolarHBondContact O-N 3.2Å; C94-K96 PolarHBondContact SG-O 3.21Å; C94-K96 VanDerWaalsContact SG-O 3.36Å; K96-L98 HydrophobicContact CB-CD2 4.24Å; K96-K132 VanDerWaalsContact CE-O 3.23Å; K96-K132 WeakPolarHBondContact CE-O 3.26Å; K96-K132 PolarHBondContact NZ-O 2.92Å; K96-T133 PolarHBondContact NZ-O 2.82Å
97T98.8Very high98.2Very high53 Ų5355.5 Ų55.533%0.32531%0.306SS..EExtended strand (participates in β ladder)trans-115.6113.2163.5-61.10000107.6T83 L84 K85 K99T83-T97 HydrophobicContact CG2-CG2 3.95Å; L84-T97 CarbonylContact O-C 3.55Å; L84-T97 WeakPolarHBondContact O-CA 3.18Å; K85-T97 HydrophobicContact CG-CG2 4.31Å; K85-T97 PolarHBondContact NZ-OG1 3.38Å; T97-K99 HydrophobicContact CG2-CG 4.07Å; T97-K99 PolarHBondContact O-N 2.9Å
98L98.9Very high98.2Very high2 Ų255.3 Ų55.31%0.0131%0.305CS..EExtended strand (participates in β ladder)trans-85.3108.4-178.7-51.2-179.1000108.2T83 L84 K96 I117 W129 G134T83-L98 WeakPolarHBondContact CA-O 3.32Å; L84-L98 HydrophobicContact CB-CB 4Å; L84-L98 HydrophobicContact CB-CD1 3.99Å; L84-L98 HydrophobicContact CB-CG 4.26Å; L84-L98 HydrophobicContact CD1-CB 4.16Å; L84-L98 PolarHBondContact N-O 2.88Å; L84-L98 VanDerWaalsContact N-O 3.11Å; L84-L98 PolarHBondContact O-N 2.84Å; K96-L98 HydrophobicContact CB-CD2 4.24Å; L98-I117 HydrophobicContact CD1-CD1 4Å; L98-I117 HydrophobicContact CD1-CG2 4.49Å; L98-W129 HydrophobicContact CB-CD2 3.98Å; L98-W129 HydrophobicContact CB-CE3 3.67Å; L98-W129 HydrophobicContact CB-CH2 4.27Å; L98-W129 HydrophobicContact CB-CZ3 3.83Å; L98-W129 HydrophobicContact CD1-CB 3.87Å; L98-W129 HydrophobicContact CD1-CD2 4.04Å; L98-W129 HydrophobicContact CD1-CE3 4.4Å; L98-W129 HydrophobicContact CD1-CG 3.8Å; L98-W129 HydrophobicContact CD2-CB 4.47Å; L98-W129 HydrophobicContact CD2-CE3 4.24Å; L98-W129 HydrophobicContact CG-CD2 4.44Å; L98-W129 HydrophobicContact CG-CE3 4.32Å; L98-G134 WeakPolarHBondContact CD2-O 3.15Å
99K98.8Very high98.3Very high159 Ų15955.7 Ų55.769%0.69131%0.307SS*.EExtended strand (participates in β ladder)trans-109.3138.3-178.8-61.5-178.3-179.1178.50109.8T83 T97 W129T83-K99 HydrophobicContact CG2-CG 4.07Å; T97-K99 HydrophobicContact CG2-CG 4.07Å; T97-K99 PolarHBondContact O-N 2.9Å; K99-W129 WeakPolarHBondContact O-CZ3 3.22Å
100G98.7Very high98.3Very high44 Ų4455.2 Ų55.245%0.45431%0.305SS..  trans156.5-16.5174.700000115.2K127G100-K127 VanDerWaalsContact O-CE 3.23Å; G100-K127 WeakPolarHBondContact O-CE 3.2Å; G100-K127 PolarHBondContact O-NZ 3.24Å
101H98.9Very high98.4Very high13 Ų1349.9 Ų49.96%0.0627%0.272CS..  trans-73146.7164.5-79.4-63.6000110.4V105 S119 S121 D123 S125 K127 W129H101-V105 HydrophobicContact CB-CG2 3.81Å; H101-S119 PolarHBondContact NE2-OG 2.88Å; H101-S121 WeakPolarHBondContact CE1-CB 3.28Å; H101-S121 WeakPolarHBondContact ND1-CB 3.44Å; H101-S121 PolarHBondContact ND1-OG 2.78Å; H101-D123 WeakPolarHBondContact CA-OD2 3.38Å; H101-D123 WeakPolarHBondContact CB-OD2 3.32Å; H101-D123 IonicContact CE1-OD1 2.83Å; H101-D123 IonicContact CE1-OD2 3.92Å; H101-D123 IonicContact CG-OD2 3.15Å; H101-D123 IonicContact ND1-OD1 3.52Å; H101-D123 PolarHBondContact ND1-OD1 3.49Å; H101-D123 VanDerWaalsContact ND1-OD1 3.1Å; H101-D123 IonicContact ND1-OD2 2.92Å; H101-D123 PolarHBondContact ND1-OD2 3.1Å; H101-S125 PolarHBondContact CE1-OG 3.36Å; H101-S125 VanDerWaalsContact CE1-OG 3.29Å; H101-S125 PolarHBondContact ND1-OG 3.01Å; H101-K127 WeakPolarHBondContact ND1-CE 3.26Å; H101-W129 AromaticContact CD2-CZ2 3.85Å
102S98.8Very high98.5Very high83 Ų8348.1 Ų48.158%0.5826%0.259SS*.SBendtrans-100.8-7.8-17957.80000112.9K82 D123K82-S102 WeakPolarHBondContact CD-O 3.43Å; K82-S102 WeakPolarHBondContact CE-O 3.49Å; K82-S102 PolarHBondContact NZ-O 3.36Å; S102-D123 PolarHBondContact N-OD2 3.34Å; S102-D123 WeakPolarHBondContact OG-CB 3.14Å
103N98.8Very high98.7Very high54 Ų5452.2 Ų52.229%0.28927%0.272SS..SBendtrans-138-172.2176.3-149.4-14.9000111.5K82 V105 F122 D123K82-N103 WeakPolarHBondContact CA-O 3.35Å; K82-N103 WeakPolarHBondContact CB-O 3.27Å; N103-V105 PolarHBondContact O-N 3.26Å; N103-F122 HydrophobicContact CB-CB 3.88Å; N103-F122 PolarHBondContact ND2-O 3.09Å; N103-D123 HydrophobicContact CB-CB 3.96Å
104Y98.9Very high98.7Very high103 Ų10346.3 Ų46.340%0.40425%0.249SC..  trans-55127-178.1-53.3-25.2000111.7D80 F106 S121 F122D80-Y104 HydrophobicContact CB-CD1 3.79Å; D80-Y104 HydrophobicContact CB-CE1 4.11Å; D80-Y104 HydrophobicContact CB-CG 4.16Å; D80-Y104 VanDerWaalsContact O-CD1 3.23Å; D80-Y104 WeakPolarHBondContact O-CD1 3.37Å; Y104-F106 PolarHBondContact O-N 3.14Å; Y104-S121 CarbonylContact O-C 3.48Å; Y104-S121 VanDerWaalsContact O-CA 3.24Å; Y104-S121 WeakPolarHBondContact O-CA 3.34Å; Y104-S121 WeakPolarHBondContact O-CB 3.42Å; Y104-S121 PolarHBondContact O-OG 3.35Å; Y104-F122 HydrophobicContact CD2-CD1 4.29Å; Y104-F122 HydrophobicContact CD2-CG 4.27Å; Y104-F122 PolarHBondContact O-N 3.16Å
105V99Very high98.7Very high0 Ų047.5 Ų47.50%025%0.251CS..EExtended strand (participates in β ladder)trans-84.8114.6171.9-164.70000107.9S78 S79 L84 H101 N103 G120S78-V105 CarbonylContact C-O 3.53Å; S78-V105 VanDerWaalsContact CB-O 3.32Å; S78-V105 WeakPolarHBondContact CB-O 2.82Å; S79-V105 PolarHBondContact N-O 3.29Å; S79-V105 PolarHBondContact O-N 2.92Å; L84-V105 HydrophobicContact CD1-CG1 3.83Å; L84-V105 HydrophobicContact CD1-CG2 4.18Å; L84-V105 HydrophobicContact CD2-CG1 4.07Å; L84-V105 HydrophobicContact CG-CB 4.44Å; L84-V105 HydrophobicContact CG-CG1 3.82Å; H101-V105 HydrophobicContact CB-CG2 3.81Å; N103-V105 PolarHBondContact O-N 3.26Å; V105-G120 WeakPolarHBondContact CG1-O 3.37Å
106F98.9Very high98.7Very high48 Ų4845 Ų4521%0.21124%0.238CC..EExtended strand (participates in β ladder)trans-93.1-44.2-167.8-168.1-111.8000112.5S64 D65 S78 Y104 G120 F122 T148 C234S64-F106 VanDerWaalsContact CB-O 3.29Å; S64-F106 WeakPolarHBondContact CB-O 3.46Å; D65-F106 WeakPolarHBondContact CB-O 3.25Å; S78-F106 PolarHBondContact OG-O 2.86Å; Y104-F106 PolarHBondContact O-N 3.14Å; F106-G120 PolarHBondContact N-O 3.07Å; F106-F122 HydrophobicContact CB-CD2 4.18Å; F106-F122 HydrophobicContact CB-CE2 4.18Å; F106-F122 HydrophobicContact CD2-CD2 4.46Å; F106-F122 AromaticContact CD2-CE2 3.73Å; F106-F122 HydrophobicContact CD2-CE2 3.73Å; F106-F122 HydrophobicContact CE2-CE2 4.32Å; F106-F122 HydrophobicContact CG-CD2 4.5Å; F106-F122 HydrophobicContact CG-CE2 4.01Å; F106-T148 WeakPolarHBondContact CD1-O 3.21Å; F106-T148 WeakPolarHBondContact CE1-O 3.45Å; F106-C234 HydrophobicContact CE1-CB 3.67Å; F106-C234 HydrophobicContact CZ-CB 3.73Å
107C98.9Very high98.8Very high6 Ų641.5 Ų41.54%0.04122%0.223CC..EExtended strand (participates in β ladder)trans-132.6149.9-173.650.40000111.8S119 G120 A149 V150C107-S119 VanDerWaalsContact O-CA 3.28Å; C107-S119 WeakPolarHBondContact O-CA 3.35Å; C107-G120 PolarHBondContact N-O 2.63Å; C107-G120 PolarHBondContact O-N 2.82Å; C107-G120 VanDerWaalsContact SG-CA 3.59Å; C107-A149 VanDerWaalsContact SG-C 3.59Å; C107-A149 WeakPolarHBondContact SG-CA 3.5Å; C107-V150 HydrophobicContact CB-CG2 4.23Å
108C98.9Very high98.8Very high0 Ų039 Ų390%021%0.208CC..EExtended strand (participates in β ladder)trans-149.4153175.866.90000113.6D65 L84 V118D65-C108 PolarHBondContact OD2-N 2.77Å; L84-C108 HydrophobicContact CD2-CB 3.49Å; L84-C108 VanDerWaalsContact CD2-CB 3.49Å; C108-V118 CarbonylContact C-O 3.53Å; C108-V118 VanDerWaalsContact CA-O 3.25Å; C108-V118 WeakPolarHBondContact CA-O 3.29Å
109N98.9Very high98.8Very high40 Ų4038.9 Ų38.921%0.21421%0.207CC..EExtended strand (participates in β ladder)trans-151.5144.8175-119.6-62.2000112I117 V118 V150 N151N109-I117 CarbonylContact O-C 3.58Å; N109-I117 VanDerWaalsContact O-CA 3.31Å; N109-I117 WeakPolarHBondContact O-CA 3.43Å; N109-V118 HydrophobicContact CB-CG1 3.9Å; N109-V118 PolarHBondContact N-O 3.32Å; N109-V118 PolarHBondContact O-N 3.43Å; N109-V150 PolarHBondContact ND2-O 2.76Å; N109-N151 PolarHBondContact ND2-ND2 2.95Å
110F98.9Very high98.8Very high5 Ų531.3 Ų31.32%0.02217%0.174CC..EExtended strand (participates in β ladder)trans-77.5152.8162.4-77.4-91.1000110.5W68 F74 C76 L86 L116 I117 V131 F152W68-F110 VanDerWaalsContact O-CD2 3.25Å; W68-F110 WeakPolarHBondContact O-CD2 3.42Å; F74-F110 HydrophobicContact CB-CZ 4.11Å; C76-F110 HydrophobicContact CB-CD2 4.18Å; C76-F110 HydrophobicContact CB-CE2 3.45Å; C76-F110 VanDerWaalsContact CB-CE2 3.45Å; C76-F110 HydrophobicContact CB-CZ 3.91Å; L86-F110 HydrophobicContact CD1-CE1 4.1Å; L86-F110 HydrophobicContact CD1-CZ 3.52Å; F110-L116 WeakPolarHBondContact CA-O 3.24Å; F110-I117 HydrophobicContact CD1-CD1 4.39Å; F110-I117 HydrophobicContact CD1-CG1 3.75Å; F110-I117 HydrophobicContact CD2-CG1 4.49Å; F110-I117 HydrophobicContact CE1-CD1 3.83Å; F110-I117 HydrophobicContact CE1-CG1 3.72Å; F110-I117 HydrophobicContact CE2-CG1 4.47Å; F110-I117 HydrophobicContact CG-CG1 4.18Å; F110-I117 HydrophobicContact CZ-CD1 3.95Å; F110-I117 HydrophobicContact CZ-CG1 4.11Å; F110-V131 HydrophobicContact CD1-CG2 4.06Å; F110-V131 HydrophobicContact CE1-CG1 4.27Å; F110-V131 HydrophobicContact CE1-CG2 3.74Å; F110-F152 WeakPolarHBondContact O-CD2 3.39Å
111N98.6Very high98.8Very high4 Ų429.2 Ų29.22%0.02115%0.153CC..  trans-78.7165.1162.275.8-31.5000111.1Q113 S114 N115 L116 F152N111-Q113 PolarHBondContact ND2-OE1 2.83Å; N111-Q113 PolarHBondContact O-N 3.2Å; N111-S114 WeakPolarHBondContact O-CA 3.3Å; N111-S114 PolarHBondContact O-N 2.79Å; N111-S114 WeakPolarHBondContact OD1-CA 3.32Å; N111-S114 PolarHBondContact OD1-N 2.56Å; N111-N115 PolarHBondContact ND2-OD1 3.08Å; N111-N115 PolarHBondContact OD1-N 3.38Å; N111-N115 PolarHBondContact OD1-OD1 2.87Å; N111-L116 HydrophobicContact CB-CB 4.24Å; N111-L116 PolarHBondContact N-O 3.12Å; N111-L116 PolarHBondContact OD1-N 3.44Å; N111-L116 PolarHBondContact OD1-O 3.16Å; N111-F152 VanDerWaalsContact CA-CD2 3.47Å; N111-F152 HydrophobicContact CB-CB 4.45Å; N111-F152 HydrophobicContact CB-CD1 3.86Å; N111-F152 HydrophobicContact CB-CD2 3.65Å; N111-F152 HydrophobicContact CB-CE1 3.91Å; N111-F152 HydrophobicContact CB-CE2 3.68Å; N111-F152 HydrophobicContact CB-CG 3.73Å; N111-F152 HydrophobicContact CB-CZ 3.83Å
112P98.3Very high98.8Very high25 Ų2531.5 Ų31.516%0.16216%0.162CC..THydrogen-bonded Turntrans-56.7-33.5-179.5-26.935.8000114.6Y70 S114 N153 R154Y70-P112 VanDerWaalsContact CB-O 3.32Å; Y70-P112 WeakPolarHBondContact CB-O 3.26Å; Y70-P112 HydrophobicContact CD2-CB 4.45Å; Y70-P112 HydrophobicContact CE2-CB 4.24Å; Y70-P112 HydrophobicContact CE2-CG 4.48Å; P112-S114 PolarHBondContact O-N 3.46Å; P112-N153 WeakPolarHBondContact CG-O 3.42Å; P112-R154 WeakPolarHBondContact CG-O 3.29Å
113Q98.3Very high98.8Very high112 Ų11229 Ų2952%0.52314%0.142SC..THydrogen-bonded Turntrans-79.5-6.3177.3-58.979.67.600113N111 N115 D155N111-Q113 PolarHBondContact ND2-OE1 2.83Å; N111-Q113 PolarHBondContact O-N 3.2Å; Q113-N115 WeakPolarHBondContact CB-OD1 3.3Å; Q113-N115 PolarHBondContact O-N 3.02Å; Q113-N115 VanDerWaalsContact O-N 3.11Å; Q113-D155 PolarHBondContact NE2-O 3.47Å
114S98.4Very high98.8Very high19 Ų1930.5 Ų30.513%0.13315%0.148CC..SBendtrans55.222.9-178.7-55.70000115.3Y70 N111 P112Y70-S114 WeakPolarHBondContact CB-OG 3.31Å; Y70-S114 PolarHBondContact N-OG 2.78Å; N111-S114 WeakPolarHBondContact O-CA 3.3Å; N111-S114 PolarHBondContact O-N 2.79Å; N111-S114 WeakPolarHBondContact OD1-CA 3.32Å; N111-S114 PolarHBondContact OD1-N 2.56Å; P112-S114 PolarHBondContact O-N 3.46Å
115N98.5Very high98.8Very high77 Ų7726.1 Ų26.141%0.41213%0.132SC..SBendtrans-100.4-14.6175.969.5-42.7000112.7N111 Q113 V131N111-N115 PolarHBondContact ND2-OD1 3.08Å; N111-N115 PolarHBondContact OD1-N 3.38Å; N111-N115 PolarHBondContact OD1-OD1 2.87Å; Q113-N115 WeakPolarHBondContact CB-OD1 3.3Å; Q113-N115 PolarHBondContact O-N 3.02Å; Q113-N115 VanDerWaalsContact O-N 3.11Å; N115-V131 VanDerWaalsContact C-CG2 3.41Å; N115-V131 WeakPolarHBondContact O-CB 3.32Å; N115-V131 WeakPolarHBondContact O-CG2 3.32Å; N115-V131 PolarHBondContact O-N 3Å
116L98.8Very high98.8Very high24 Ų2426.1 Ų26.113%0.12613%0.132CC..EExtended strand (participates in β ladder)trans-122.3146.2176.1-60.7176.7000111.3F110 N111 W129 I137 F152 T173F110-L116 WeakPolarHBondContact CA-O 3.24Å; N111-L116 HydrophobicContact CB-CB 4.24Å; N111-L116 PolarHBondContact N-O 3.12Å; N111-L116 PolarHBondContact OD1-N 3.44Å; N111-L116 PolarHBondContact OD1-O 3.16Å; L116-W129 WeakPolarHBondContact CA-O 3.34Å; L116-I137 HydrophobicContact CD2-CD1 3.37Å; L116-F152 HydrophobicContact CB-CZ 4.17Å; L116-T173 HydrophobicContact CD1-CG2 3.78Å
117I98.9Very high98.8Very high1 Ų124.9 Ų24.91%0.00513%0.127CC..EExtended strand (participates in β ladder)trans-115.1139.5163.8-70156.9000107.9C76 L84 L86 L98 N109 F110 L128 W129 V131C76-I117 HydrophobicContact CB-CD1 3.91Å; C76-I117 HydrophobicContact CB-CG1 4.34Å; L84-I117 HydrophobicContact CD2-CG2 4.27Å; L86-I117 HydrophobicContact CD1-CD1 4.33Å; L98-I117 HydrophobicContact CD1-CD1 4Å; L98-I117 HydrophobicContact CD1-CG2 4.49Å; N109-I117 CarbonylContact O-C 3.58Å; N109-I117 VanDerWaalsContact O-CA 3.31Å; N109-I117 WeakPolarHBondContact O-CA 3.43Å; F110-I117 HydrophobicContact CD1-CD1 4.39Å; F110-I117 HydrophobicContact CD1-CG1 3.75Å; F110-I117 HydrophobicContact CD2-CG1 4.49Å; F110-I117 HydrophobicContact CE1-CD1 3.83Å; F110-I117 HydrophobicContact CE1-CG1 3.72Å; F110-I117 HydrophobicContact CE2-CG1 4.47Å; F110-I117 HydrophobicContact CG-CG1 4.18Å; F110-I117 HydrophobicContact CZ-CD1 3.95Å; F110-I117 HydrophobicContact CZ-CG1 4.11Å; I117-L128 CarbonylContact O-C 3.52Å; I117-L128 WeakPolarHBondContact O-CA 3.3Å; I117-W129 HydrophobicContact CB-CB 4.3Å; I117-W129 PolarHBondContact N-O 2.82Å; I117-W129 PolarHBondContact O-N 2.83Å; I117-V131 HydrophobicContact CD1-CG2 3.83Å; I117-V131 HydrophobicContact CG1-CG2 3.8Å
118V98.9Very high98.8Very high0 Ų024.8 Ų24.80%013%0.126CC..EExtended strand (participates in β ladder)trans-108.6143.3166.2650000109.4C108 N109 V126 K127 V150 F152 I159C108-V118 CarbonylContact C-O 3.53Å; C108-V118 VanDerWaalsContact CA-O 3.25Å; C108-V118 WeakPolarHBondContact CA-O 3.29Å; N109-V118 HydrophobicContact CB-CG1 3.9Å; N109-V118 PolarHBondContact N-O 3.32Å; N109-V118 PolarHBondContact O-N 3.43Å; V118-V126 HydrophobicContact CG2-CG1 3.53Å; V118-K127 CarbonylContact C-O 3.58Å; V118-K127 WeakPolarHBondContact CA-O 3.47Å; V118-V150 HydrophobicContact CB-CG2 4.46Å; V118-V150 HydrophobicContact CG1-CB 3.97Å; V118-V150 HydrophobicContact CG1-CG2 3.78Å; V118-V150 HydrophobicContact CG2-CB 3.97Å; V118-V150 HydrophobicContact CG2-CG1 4.21Å; V118-V150 HydrophobicContact CG2-CG2 4.17Å; V118-F152 HydrophobicContact CB-CD2 4.3Å; V118-F152 HydrophobicContact CB-CE2 3.53Å; V118-F152 HydrophobicContact CB-CZ 3.87Å; V118-F152 HydrophobicContact CG1-CD2 3.64Å; V118-F152 HydrophobicContact CG1-CE2 3.35Å; V118-F152 HydrophobicContact CG1-CZ 4.13Å; V118-I159 HydrophobicContact CB-CD1 4.39Å; V118-I159 HydrophobicContact CG2-CD1 4.02Å; V118-I159 HydrophobicContact CG2-CG1 4.48Å; V118-I159 HydrophobicContact CG2-CG2 3.98Å
119S99Very high98.8Very high0 Ų024.9 Ų24.90%013%0.126CC..EExtended strand (participates in β ladder)trans-137.6146.9175.5640000112.6H101 C107 V126 K127 W129H101-S119 PolarHBondContact NE2-OG 2.88Å; C107-S119 VanDerWaalsContact O-CA 3.28Å; C107-S119 WeakPolarHBondContact O-CA 3.35Å; S119-V126 CarbonylContact O-C 3.58Å; S119-V126 VanDerWaalsContact O-CA 3.24Å; S119-V126 WeakPolarHBondContact O-CA 3.3Å; S119-K127 PolarHBondContact N-O 2.82Å; S119-K127 PolarHBondContact O-N 3.03Å; S119-W129 PolarHBondContact OG-NE1 3.09Å
120G99Very high98.8Very high0 Ų024.9 Ų24.90%013%0.126CC..EExtended strand (participates in β ladder)trans-119150.1170.300000111.1V105 F106 C107V105-G120 WeakPolarHBondContact CG1-O 3.37Å; F106-G120 PolarHBondContact N-O 3.07Å; C107-G120 PolarHBondContact N-O 2.63Å; C107-G120 PolarHBondContact O-N 2.82Å; C107-G120 VanDerWaalsContact SG-CA 3.59Å
121S99Very high98.8Very high0 Ų025.5 Ų25.50%013%0.13CC..EExtended strand (participates in β ladder)trans-141.5162.7-169.8171.60000112.9H101 Y104 D123 E124 S125 V147H101-S121 WeakPolarHBondContact CE1-CB 3.28Å; H101-S121 WeakPolarHBondContact ND1-CB 3.44Å; H101-S121 PolarHBondContact ND1-OG 2.78Å; Y104-S121 CarbonylContact O-C 3.48Å; Y104-S121 VanDerWaalsContact O-CA 3.24Å; Y104-S121 WeakPolarHBondContact O-CA 3.34Å; Y104-S121 WeakPolarHBondContact O-CB 3.42Å; Y104-S121 PolarHBondContact O-OG 3.35Å; S121-D123 VanDerWaalsContact CB-OD1 3.23Å; S121-D123 WeakPolarHBondContact CB-OD1 3.43Å; S121-D123 PolarHBondContact O-N 3.11Å; S121-D123 PolarHBondContact OG-N 3.16Å; S121-D123 VanDerWaalsContact OG-N 3.09Å; S121-D123 PolarHBondContact OG-OD1 3.03Å; S121-D123 PolarHBondContact OG-OD2 3.4Å; S121-E124 PolarHBondContact O-N 2.69Å; S121-E124 VanDerWaalsContact O-N 3.15Å; S121-S125 PolarHBondContact N-O 3.2Å; S121-V147 PolarHBondContact O-N 3.26Å
122F98.9Very high98.8Very high61 Ų6133.8 Ų33.827%0.26817%0.166SC..THydrogen-bonded Turntrans-690.6167-87.6-118.7000113.4N103 Y104 F106 E124 P146N103-F122 HydrophobicContact CB-CB 3.88Å; N103-F122 PolarHBondContact ND2-O 3.09Å; Y104-F122 HydrophobicContact CD2-CD1 4.29Å; Y104-F122 HydrophobicContact CD2-CG 4.27Å; Y104-F122 PolarHBondContact O-N 3.16Å; F106-F122 HydrophobicContact CB-CD2 4.18Å; F106-F122 HydrophobicContact CB-CE2 4.18Å; F106-F122 HydrophobicContact CD2-CD2 4.46Å; F106-F122 AromaticContact CD2-CE2 3.73Å; F106-F122 HydrophobicContact CD2-CE2 3.73Å; F106-F122 HydrophobicContact CE2-CE2 4.32Å; F106-F122 HydrophobicContact CG-CD2 4.5Å; F106-F122 HydrophobicContact CG-CE2 4.01Å; F122-E124 VanDerWaalsContact C-N 3.27Å; F122-P146 HydrophobicContact CB-CB 4.45Å; F122-P146 HydrophobicContact CD1-CB 4.05Å; F122-P146 HydrophobicContact CD1-CG 3.82Å; F122-P146 HydrophobicContact CD2-CB 3.97Å; F122-P146 HydrophobicContact CE1-CB 4.25Å; F122-P146 HydrophobicContact CE1-CG 4.12Å; F122-P146 HydrophobicContact CE2-CB 4.16Å; F122-P146 HydrophobicContact CG-CB 3.91Å; F122-P146 HydrophobicContact CG-CG 4.1Å; F122-P146 HydrophobicContact CZ-CB 4.29Å
123D98.9Very high98.8Very high29 Ų2935.8 Ų35.816%0.15518%0.178CC..THydrogen-bonded Turntrans-92.615.6166.764.830.7000113H101 S102 N103 S121 S125H101-D123 WeakPolarHBondContact CA-OD2 3.38Å; H101-D123 WeakPolarHBondContact CB-OD2 3.32Å; H101-D123 IonicContact CE1-OD1 2.83Å; H101-D123 IonicContact CE1-OD2 3.92Å; H101-D123 IonicContact CG-OD2 3.15Å; H101-D123 IonicContact ND1-OD1 3.52Å; H101-D123 PolarHBondContact ND1-OD1 3.49Å; H101-D123 VanDerWaalsContact ND1-OD1 3.1Å; H101-D123 IonicContact ND1-OD2 2.92Å; H101-D123 PolarHBondContact ND1-OD2 3.1Å; S102-D123 PolarHBondContact N-OD2 3.34Å; S102-D123 WeakPolarHBondContact OG-CB 3.14Å; N103-D123 HydrophobicContact CB-CB 3.96Å; S121-D123 VanDerWaalsContact CB-OD1 3.23Å; S121-D123 WeakPolarHBondContact CB-OD1 3.43Å; S121-D123 PolarHBondContact O-N 3.11Å; S121-D123 PolarHBondContact OG-N 3.16Å; S121-D123 VanDerWaalsContact OG-N 3.09Å; S121-D123 PolarHBondContact OG-OD1 3.03Å; S121-D123 PolarHBondContact OG-OD2 3.4Å; D123-S125 PolarHBondContact O-N 3.43Å; D123-S125 WeakPolarHBondContact OD1-CB 3.29Å; D123-S125 PolarHBondContact OD1-N 3.34Å; D123-S125 VanDerWaalsContact OD1-N 3.14Å; D123-S125 PolarHBondContact OD1-OG 3.35Å
124E98.9Very high98.8Very high87 Ų8731.1 Ų31.141%0.40716%0.16SC..SBendtrans67.41.6173-47.9164.9-157.400113.8S121 F122 H143S121-E124 PolarHBondContact O-N 2.69Å; S121-E124 VanDerWaalsContact O-N 3.15Å; F122-E124 VanDerWaalsContact C-N 3.27Å; E124-H143 PolarHBondContact O-N 3.23Å; E124-H143 VanDerWaalsContact O-N 3.13Å
125S98.9Very high98.8Very high11 Ų1139.1 Ų39.18%0.07719%0.187CC..  trans-100.2152.1-178.479.20000113.3H101 S121 D123 L140H101-S125 PolarHBondContact CE1-OG 3.36Å; H101-S125 VanDerWaalsContact CE1-OG 3.29Å; H101-S125 PolarHBondContact ND1-OG 3.01Å; S121-S125 PolarHBondContact N-O 3.2Å; D123-S125 PolarHBondContact O-N 3.43Å; D123-S125 WeakPolarHBondContact OD1-CB 3.29Å; D123-S125 PolarHBondContact OD1-N 3.34Å; D123-S125 VanDerWaalsContact OD1-N 3.14Å; D123-S125 PolarHBondContact OD1-OG 3.35Å; S125-L140 WeakPolarHBondContact CA-O 3.32Å
126V99Very high98.8Very high0 Ų037.8 Ų37.80%018%0.183CC..EExtended strand (participates in β ladder)trans-107.3132.4164.2171.70000108.6V118 S119 L140 A142 V147 V150V118-V126 HydrophobicContact CG2-CG1 3.53Å; S119-V126 CarbonylContact O-C 3.58Å; S119-V126 VanDerWaalsContact O-CA 3.24Å; S119-V126 WeakPolarHBondContact O-CA 3.3Å; V126-L140 HydrophobicContact CB-CB 4.23Å; V126-L140 HydrophobicContact CB-CD1 4.29Å; V126-L140 HydrophobicContact CB-CG 4.49Å; V126-L140 HydrophobicContact CG1-CD1 4.06Å; V126-L140 PolarHBondContact N-O 2.92Å; V126-L140 VanDerWaalsContact N-O 3.15Å; V126-L140 PolarHBondContact O-N 2.74Å; V126-A142 HydrophobicContact CB-CB 3.8Å; V126-A142 HydrophobicContact CG2-CB 3.49Å; V126-A142 VanDerWaalsContact CG2-CB 3.49Å; V126-V147 HydrophobicContact CG2-CG1 3.95Å; V126-V147 HydrophobicContact CG2-CG2 4.22Å; V126-V150 HydrophobicContact CG1-CG1 4.17Å; V126-V150 HydrophobicContact CG2-CG1 3.81Å
127K98.9Very high98.8Very high22 Ų2240.9 Ų40.910%0.09620%0.199CC..EExtended strand (participates in β ladder)trans-120.3142.5177.7-69.3178.4-169-830111.6G100 H101 V118 S119 W129 R138 T139G100-K127 VanDerWaalsContact O-CE 3.23Å; G100-K127 WeakPolarHBondContact O-CE 3.2Å; G100-K127 PolarHBondContact O-NZ 3.24Å; H101-K127 WeakPolarHBondContact ND1-CE 3.26Å; V118-K127 CarbonylContact C-O 3.58Å; V118-K127 WeakPolarHBondContact CA-O 3.47Å; S119-K127 PolarHBondContact N-O 2.82Å; S119-K127 PolarHBondContact O-N 3.03Å; K127-W129 HydrophobicContact CB-CZ2 3.69Å; K127-W129 HydrophobicContact CD-CH2 3.93Å; K127-W129 HydrophobicContact CD-CZ2 3.57Å; K127-W129 HydrophobicContact CG-CZ2 4.26Å; K127-W129 PolarHBondContact O-NE1 2.89Å; K127-R138 WeakPolarHBondContact CA-O 3.44Å; K127-T139 HydrophobicContact CG-CG2 4.17Å; K127-T139 VanDerWaalsContact NZ-CG2 3.32Å; K127-T139 PolarHBondContact NZ-OG1 2.76Å
128L98.9Very high98.7Very high4 Ų445.4 Ų45.42%0.02122%0.216CC..EExtended strand (participates in β ladder)trans-107.3136.7171-75.778000109.3I117 C136 I137 R138 L140 I159 T173I117-L128 CarbonylContact O-C 3.52Å; I117-L128 WeakPolarHBondContact O-CA 3.3Å; L128-C136 CarbonylContact O-C 3.42Å; L128-C136 WeakPolarHBondContact O-CA 3.4Å; L128-I137 PolarHBondContact O-N 2.78Å; L128-R138 HydrophobicContact CB-CB 4.34Å; L128-R138 HydrophobicContact CD1-CB 4.36Å; L128-R138 PolarHBondContact N-O 3.03Å; L128-R138 PolarHBondContact O-N 2.85Å; L128-L140 HydrophobicContact CD1-CD1 3.97Å; L128-L140 HydrophobicContact CD1-CG 4.24Å; L128-I159 HydrophobicContact CD1-CD1 3.78Å; L128-I159 HydrophobicContact CD2-CD1 3.78Å; L128-I159 HydrophobicContact CG-CD1 3.89Å; L128-T173 HydrophobicContact CD2-CG2 3.82Å
129W98.9Very high98.7Very high1 Ų149 Ų490%0.00424%0.238CC..EExtended strand (participates in β ladder)trans-127.9138.2-174.4-46.183.6000110.7L84 L98 K99 H101 L116 I117 S119 K127 R135 C136L84-W129 HydrophobicContact CD1-CZ2 3.83Å; L98-W129 HydrophobicContact CB-CD2 3.98Å; L98-W129 HydrophobicContact CB-CE3 3.67Å; L98-W129 HydrophobicContact CB-CH2 4.27Å; L98-W129 HydrophobicContact CB-CZ3 3.83Å; L98-W129 HydrophobicContact CD1-CB 3.87Å; L98-W129 HydrophobicContact CD1-CD2 4.04Å; L98-W129 HydrophobicContact CD1-CE3 4.4Å; L98-W129 HydrophobicContact CD1-CG 3.8Å; L98-W129 HydrophobicContact CD2-CB 4.47Å; L98-W129 HydrophobicContact CD2-CE3 4.24Å; L98-W129 HydrophobicContact CG-CD2 4.44Å; L98-W129 HydrophobicContact CG-CE3 4.32Å; K99-W129 WeakPolarHBondContact O-CZ3 3.22Å; H101-W129 AromaticContact CD2-CZ2 3.85Å; L116-W129 WeakPolarHBondContact CA-O 3.34Å; I117-W129 HydrophobicContact CB-CB 4.3Å; I117-W129 PolarHBondContact N-O 2.82Å; I117-W129 PolarHBondContact O-N 2.83Å; S119-W129 PolarHBondContact OG-NE1 3.09Å; K127-W129 HydrophobicContact CB-CZ2 3.69Å; K127-W129 HydrophobicContact CD-CH2 3.93Å; K127-W129 HydrophobicContact CD-CZ2 3.57Å; K127-W129 HydrophobicContact CG-CZ2 4.26Å; K127-W129 PolarHBondContact O-NE1 2.89Å; W129-R135 WeakPolarHBondContact CA-O 3.46Å; W129-C136 HydrophobicContact CD2-CB 4.37Å; W129-C136 HydrophobicContact CE3-CB 3.67Å; W129-C136 HydrophobicContact CH2-CB 4.24Å; W129-C136 HydrophobicContact CZ3-CB 3.59Å
130D98.8Very high98.7Very high40 Ų4049.3 Ų49.321%0.21424%0.24CC..EExtended strand (participates in β ladder)trans-80.2121.9171175.7-100.9000109.4K132 T133 G134 R135 I137D130-K132 PolarHBondContact O-N 2.66Å; D130-K132 PolarHBondContact OD1-N 2.96Å; D130-T133 WeakPolarHBondContact CB-OG1 3.25Å; D130-T133 WeakPolarHBondContact OD1-CA 3.47Å; D130-T133 WeakPolarHBondContact OD1-CB 3.35Å; D130-T133 WeakPolarHBondContact OD1-CG2 3.36Å; D130-T133 PolarHBondContact OD1-N 2.84Å; D130-T133 PolarHBondContact OD1-OG1 3.02Å; D130-G134 WeakPolarHBondContact O-CA 3.5Å; D130-G134 PolarHBondContact O-N 3.42Å; D130-R135 PolarHBondContact N-O 3.11Å; D130-I137 HydrophobicContact CB-CD1 3.68Å; D130-I137 HydrophobicContact CB-CG1 3.88Å
131V98.7Very high98.7Very high18 Ų1854.8 Ų54.811%0.10928%0.276CS..THydrogen-bonded Turntrans-63.9-40.9-174.8170.50000111.6L86 F110 N115 I117L86-V131 HydrophobicContact CD1-CG1 4.42Å; L86-V131 HydrophobicContact CD2-CG1 3.81Å; F110-V131 HydrophobicContact CD1-CG2 4.06Å; F110-V131 HydrophobicContact CE1-CG1 4.27Å; F110-V131 HydrophobicContact CE1-CG2 3.74Å; N115-V131 VanDerWaalsContact C-CG2 3.41Å; N115-V131 WeakPolarHBondContact O-CB 3.32Å; N115-V131 WeakPolarHBondContact O-CG2 3.32Å; N115-V131 PolarHBondContact O-N 3Å; I117-V131 HydrophobicContact CD1-CG2 3.83Å; I117-V131 HydrophobicContact CG1-CG2 3.8Å
132K98.3Very high98.7Very high178 Ų17854.8 Ų54.877%0.77428%0.276SS*.THydrogen-bonded Turntrans-68.3-47.3-174.4-175.9177.9-179.6179.20111.9K96 D130K96-K132 VanDerWaalsContact CE-O 3.23Å; K96-K132 WeakPolarHBondContact CE-O 3.26Å; K96-K132 PolarHBondContact NZ-O 2.92Å; D130-K132 PolarHBondContact O-N 2.66Å; D130-K132 PolarHBondContact OD1-N 2.96Å
133T98.5Very high98.6Very high67 Ų6752.6 Ų52.641%0.41127%0.266SS..THydrogen-bonded Turntrans-86.8-30.6-176.864.10000111.9K96 D130 R135K96-T133 PolarHBondContact NZ-O 2.82Å; D130-T133 WeakPolarHBondContact CB-OG1 3.25Å; D130-T133 WeakPolarHBondContact OD1-CA 3.47Å; D130-T133 WeakPolarHBondContact OD1-CB 3.35Å; D130-T133 WeakPolarHBondContact OD1-CG2 3.36Å; D130-T133 PolarHBondContact OD1-N 2.84Å; D130-T133 PolarHBondContact OD1-OG1 3.02Å; T133-R135 VanDerWaalsContact C-N 3.33Å; T133-R135 PolarHBondContact OG1-N 2.88Å
134G98.6Very high98.6Very high15 Ų1554.8 Ų54.816%0.15528%0.284CS..  trans76.716.9-171.200000113.8L98 D130L98-G134 WeakPolarHBondContact CD2-O 3.15Å; D130-G134 WeakPolarHBondContact O-CA 3.5Å; D130-G134 PolarHBondContact O-N 3.42Å
135R98.6Very high98.6Very high186 Ų18654 Ų5470%0.70228%0.282SS*.  trans-91.7144.6-178.6-66.4-177177.4-173.1-0.3111.3W129 D130 T133 I137W129-R135 WeakPolarHBondContact CA-O 3.46Å; D130-R135 PolarHBondContact N-O 3.11Å; T133-R135 VanDerWaalsContact C-N 3.33Å; T133-R135 PolarHBondContact OG1-N 2.88Å; R135-I137 PolarHBondContact O-N 2.96Å
136C98.7Very high98.6Very high49 Ų4954.6 Ų54.633%0.33129%0.286SS..EExtended strand (participates in β ladder)trans-69.7121.7168-172.80000109.1L128 W129 R138L128-C136 CarbonylContact O-C 3.42Å; L128-C136 WeakPolarHBondContact O-CA 3.4Å; W129-C136 HydrophobicContact CD2-CB 4.37Å; W129-C136 HydrophobicContact CE3-CB 3.67Å; W129-C136 HydrophobicContact CH2-CB 4.24Å; W129-C136 HydrophobicContact CZ3-CB 3.59Å; C136-R138 PolarHBondContact SG-O 2.84Å
137I98.2Very high98.6Very high89 Ų8954.6 Ų54.646%0.45629%0.286SS..EExtended strand (participates in β ladder)trans-90.7-39.9179-47.1176.1000110.4L116 L128 D130 R135L116-I137 HydrophobicContact CD2-CD1 3.37Å; L128-I137 PolarHBondContact O-N 2.78Å; D130-I137 HydrophobicContact CB-CD1 3.68Å; D130-I137 HydrophobicContact CB-CG1 3.88Å; R135-I137 PolarHBondContact O-N 2.96Å
138R98.2Very high98.6Very high97 Ų9753.8 Ų53.837%0.36628%0.283SS..EExtended strand (participates in β ladder)trans-142.4146.8-179.2-64.1-172.4-177.4-74.3-6.6111.1K127 L128 C136 L140 G174 S175K127-R138 WeakPolarHBondContact CA-O 3.44Å; L128-R138 HydrophobicContact CB-CB 4.34Å; L128-R138 HydrophobicContact CD1-CB 4.36Å; L128-R138 PolarHBondContact N-O 3.03Å; L128-R138 PolarHBondContact O-N 2.85Å; C136-R138 PolarHBondContact SG-O 2.84Å; R138-L140 HydrophobicContact CB-CD2 4.25Å; R138-G174 VanDerWaalsContact CZ-O 3.22Å; R138-G174 PolarHBondContact NE-O 2.92Å; R138-G174 PolarHBondContact NH2-O 2.9Å; R138-S175 PolarHBondContact NH1-O 2.75Å; R138-S175 VanDerWaalsContact NH1-O 3.11Å
139T98.7Very high98.6Very high74 Ų7453.8 Ų53.845%0.45428%0.283SS..EExtended strand (participates in β ladder)trans-120.9119.9165.1-61.20000107.3K127K127-T139 HydrophobicContact CG-CG2 4.17Å; K127-T139 VanDerWaalsContact NZ-CG2 3.32Å; K127-T139 PolarHBondContact NZ-OG1 2.76Å
140L98.6Very high98.6Very high8 Ų854 Ų544%0.04229%0.285CS..EExtended strand (participates in β ladder)trans-98.8124.2179.1-46.5-177.4000107.7S125 V126 L128 R138 A142 W171S125-L140 WeakPolarHBondContact CA-O 3.32Å; V126-L140 HydrophobicContact CB-CB 4.23Å; V126-L140 HydrophobicContact CB-CD1 4.29Å; V126-L140 HydrophobicContact CB-CG 4.49Å; V126-L140 HydrophobicContact CG1-CD1 4.06Å; V126-L140 PolarHBondContact N-O 2.92Å; V126-L140 VanDerWaalsContact N-O 3.15Å; V126-L140 PolarHBondContact O-N 2.74Å; L128-L140 HydrophobicContact CD1-CD1 3.97Å; L128-L140 HydrophobicContact CD1-CG 4.24Å; R138-L140 HydrophobicContact CB-CD2 4.25Å; L140-A142 HydrophobicContact CB-CB 4.29Å; L140-A142 PolarHBondContact O-N 2.93Å; L140-W171 HydrophobicContact CB-CE3 4.41Å; L140-W171 HydrophobicContact CB-CZ3 4.29Å; L140-W171 HydrophobicContact CD1-CB 4.24Å; L140-W171 HydrophobicContact CD1-CD2 3.83Å; L140-W171 HydrophobicContact CD1-CE3 3.85Å; L140-W171 HydrophobicContact CD1-CG 3.99Å
141P98.1Very high98.6Very high115 Ų11553.2 Ų53.275%0.74728%0.281SS*.  trans-71.977.4169.730.7-32.9000108.3
142A98.4Very high98.6Very high0 Ų052.9 Ų52.90%028%0.278CS..  trans-85.8-32.5-153.400000113.7V126 L140 R169 W171V126-A142 HydrophobicContact CB-CB 3.8Å; V126-A142 HydrophobicContact CG2-CB 3.49Å; V126-A142 VanDerWaalsContact CG2-CB 3.49Å; L140-A142 HydrophobicContact CB-CB 4.29Å; L140-A142 PolarHBondContact O-N 2.93Å; A142-R169 VanDerWaalsContact O-CD 3.26Å; A142-R169 WeakPolarHBondContact O-CD 3.28Å; A142-R169 PolarHBondContact O-NH1 3.32Å; A142-W171 HydrophobicContact CB-CH2 4.1Å; A142-W171 HydrophobicContact CB-CZ2 3.66Å; A142-W171 WeakPolarHBondContact O-CZ2 3.16Å
143H98.8Very high98.7Very high15 Ų1544.9 Ų44.97%0.06924%0.243CC..  trans-149.8174.8-173.4-74-76.5000110E124 V147 S161 S163 D165 L167E124-H143 PolarHBondContact O-N 3.23Å; E124-H143 VanDerWaalsContact O-N 3.13Å; H143-V147 HydrophobicContact CB-CG2 4.39Å; H143-S161 PolarHBondContact NE2-OG 2.99Å; H143-S163 WeakPolarHBondContact ND1-CB 3.36Å; H143-D165 WeakPolarHBondContact CA-OD2 3.29Å; H143-D165 WeakPolarHBondContact CB-OD2 3.49Å; H143-D165 IonicContact CE1-OD1 3.59Å; H143-D165 IonicContact CG-OD2 3.19Å; H143-D165 IonicContact ND1-OD1 2.69Å; H143-D165 PolarHBondContact ND1-OD1 2.89Å; H143-D165 IonicContact ND1-OD2 3.91Å; H143-D165 PolarHBondContact ND1-OD2 3.04Å; H143-L167 PolarHBondContact CE1-O 3.09Å
144S98.5Very high98.6Very high75 Ų7550.1 Ų50.152%0.52426%0.256SS..SBendtrans-1118173.556.60000113.6D165S144-D165 PolarHBondContact N-OD2 2.89Å
145D98.8Very high98.6Very high70 Ų7053.7 Ų53.737%0.37427%0.271SS..SBendtrans-148.1166.9176.9-85.3-54.5000108.8V147 S163 D165D145-V147 PolarHBondContact O-N 3.37Å; D145-S163 WeakPolarHBondContact CB-OG 3.1Å; D145-S163 PolarHBondContact O-OG 2.88Å; D145-D165 HydrophobicContact CB-CB 3.97Å
146P98.9Very high98.6Very high23 Ų2345.2 Ų45.215%0.14924%0.241CC..  trans-48.2133.1-177.7-31.536.6000114.4F122 T148 S163 Y164F122-P146 HydrophobicContact CB-CB 4.45Å; F122-P146 HydrophobicContact CD1-CB 4.05Å; F122-P146 HydrophobicContact CD1-CG 3.82Å; F122-P146 HydrophobicContact CD2-CB 3.97Å; F122-P146 HydrophobicContact CE1-CB 4.25Å; F122-P146 HydrophobicContact CE1-CG 4.12Å; F122-P146 HydrophobicContact CE2-CB 4.16Å; F122-P146 HydrophobicContact CG-CB 3.91Å; F122-P146 HydrophobicContact CG-CG 4.1Å; F122-P146 HydrophobicContact CZ-CB 4.29Å; P146-T148 PolarHBondContact O-N 3.45Å; P146-S163 WeakPolarHBondContact O-CA 3.36Å; P146-S163 WeakPolarHBondContact O-CB 3.39Å; P146-S163 PolarHBondContact O-OG 3.16Å; P146-Y164 HydrophobicContact CB-CD2 3.89Å; P146-Y164 HydrophobicContact CB-CE2 4.29Å; P146-Y164 HydrophobicContact CG-CD2 4.18Å; P146-Y164 PolarHBondContact O-N 2.92Å
147V99Very high98.6Very high1 Ų145.1 Ų45.11%0.00624%0.241CC..EExtended strand (participates in β ladder)trans-77.2120.6178.2-174.20000109.7S121 V126 H143 D145 V150 S162S121-V147 PolarHBondContact O-N 3.26Å; V126-V147 HydrophobicContact CG2-CG1 3.95Å; V126-V147 HydrophobicContact CG2-CG2 4.22Å; H143-V147 HydrophobicContact CB-CG2 4.39Å; D145-V147 PolarHBondContact O-N 3.37Å; V147-V150 HydrophobicContact CG1-CG1 3.98Å; V147-S162 CarbonylContact C-O 3.54Å; V147-S162 WeakPolarHBondContact CA-O 3.23Å; V147-S162 WeakPolarHBondContact CG1-O 3.35Å
148T98.9Very high98.6Very high5 Ų541.9 Ų41.93%0.03123%0.225CC..EExtended strand (participates in β ladder)trans-93.4-30.2-171.656.30000113.3F106 P146 S162 Y164 V190 S191F106-T148 WeakPolarHBondContact CD1-O 3.21Å; F106-T148 WeakPolarHBondContact CE1-O 3.45Å; P146-T148 PolarHBondContact O-N 3.45Å; T148-S162 PolarHBondContact N-O 2.99Å; T148-S162 VanDerWaalsContact OG1-C 3.29Å; T148-S162 PolarHBondContact OG1-O 2.8Å; T148-S162 PolarHBondContact OG1-OG 2.71Å; T148-Y164 HydrophobicContact CG2-CD1 3.66Å; T148-Y164 HydrophobicContact CG2-CD2 4.07Å; T148-Y164 HydrophobicContact CG2-CE1 3.63Å; T148-Y164 HydrophobicContact CG2-CE2 4.03Å; T148-Y164 HydrophobicContact CG2-CG 3.9Å; T148-V190 WeakPolarHBondContact CB-O 3.21Å; T148-V190 WeakPolarHBondContact CG2-O 3.21Å; T148-V190 PolarHBondContact OG1-O 2.83Å; T148-S191 WeakPolarHBondContact CB-O 3.32Å
149A98.9Very high98.6Very high4 Ų437.2 Ų37.23%0.03321%0.207CC..EExtended strand (participates in β ladder)trans-153152.6174.400000112.2C107 S161 S162 F192 V193C107-A149 VanDerWaalsContact SG-C 3.59Å; C107-A149 WeakPolarHBondContact SG-CA 3.5Å; A149-S161 VanDerWaalsContact O-CA 3.29Å; A149-S161 WeakPolarHBondContact O-CA 3.22Å; A149-S162 PolarHBondContact N-OG 2.86Å; A149-S162 PolarHBondContact O-N 2.91Å; A149-S162 VanDerWaalsContact O-N 3.09Å; A149-F192 HydrophobicContact CB-CD2 3.96Å; A149-F192 HydrophobicContact CB-CE2 4.4Å; A149-V193 HydrophobicContact CB-CG1 4.1Å
150V98.9Very high98.7Very high5 Ų533.7 Ų33.73%0.0319%0.186CC..EExtended strand (participates in β ladder)trans-136.9138.9170.3-67.60000110.2C107 N109 V118 V126 V147 A160C107-V150 HydrophobicContact CB-CG2 4.23Å; N109-V150 PolarHBondContact ND2-O 2.76Å; V118-V150 HydrophobicContact CB-CG2 4.46Å; V118-V150 HydrophobicContact CG1-CB 3.97Å; V118-V150 HydrophobicContact CG1-CG2 3.78Å; V118-V150 HydrophobicContact CG2-CB 3.97Å; V118-V150 HydrophobicContact CG2-CG1 4.21Å; V118-V150 HydrophobicContact CG2-CG2 4.17Å; V126-V150 HydrophobicContact CG1-CG1 4.17Å; V126-V150 HydrophobicContact CG2-CG1 3.81Å; V147-V150 HydrophobicContact CG1-CG1 3.98Å; V150-A160 CarbonylContact C-O 3.53Å; V150-A160 VanDerWaalsContact CA-O 3.31Å; V150-A160 WeakPolarHBondContact CA-O 3.22Å
151N98.9Very high98.7Very high24 Ų2433.3 Ų33.313%0.12818%0.184CC..EExtended strand (participates in β ladder)trans-151.1134.8-179.8-172.9-121.7000112.2N109 I159 A160 K194 F195N109-N151 PolarHBondContact ND2-ND2 2.95Å; N151-I159 CarbonylContact O-C 3.47Å; N151-I159 WeakPolarHBondContact O-CA 3.5Å; N151-A160 PolarHBondContact N-O 3.3Å; N151-A160 PolarHBondContact O-N 2.92Å; N151-K194 HydrophobicContact CB-CB 4.25Å; N151-F195 PolarHBondContact OD1-N 2.59Å
152F98.8Very high98.7Very high10 Ų1027.9 Ų27.94%0.04415%0.148CC..EExtended strand (participates in β ladder)trans-77.9148.1168.6-77.5-79.3000111F110 N111 L116 V118 L158 I159 T173F110-F152 WeakPolarHBondContact O-CD2 3.39Å; N111-F152 VanDerWaalsContact CA-CD2 3.47Å; N111-F152 HydrophobicContact CB-CB 4.45Å; N111-F152 HydrophobicContact CB-CD1 3.86Å; N111-F152 HydrophobicContact CB-CD2 3.65Å; N111-F152 HydrophobicContact CB-CE1 3.91Å; N111-F152 HydrophobicContact CB-CE2 3.68Å; N111-F152 HydrophobicContact CB-CG 3.73Å; N111-F152 HydrophobicContact CB-CZ 3.83Å; L116-F152 HydrophobicContact CB-CZ 4.17Å; V118-F152 HydrophobicContact CB-CD2 4.3Å; V118-F152 HydrophobicContact CB-CE2 3.53Å; V118-F152 HydrophobicContact CB-CZ 3.87Å; V118-F152 HydrophobicContact CG1-CD2 3.64Å; V118-F152 HydrophobicContact CG1-CE2 3.35Å; V118-F152 HydrophobicContact CG1-CZ 4.13Å; F152-L158 CarbonylContact C-O 3.58Å; F152-L158 WeakPolarHBondContact CA-O 3.4Å; F152-I159 HydrophobicContact CD1-CD1 4.31Å; F152-I159 HydrophobicContact CD1-CG1 3.57Å; F152-I159 HydrophobicContact CE1-CD1 3.61Å; F152-I159 HydrophobicContact CE1-CG1 3.38Å; F152-I159 HydrophobicContact CG-CG1 4.29Å; F152-I159 HydrophobicContact CZ-CD1 3.9Å; F152-I159 HydrophobicContact CZ-CG1 3.98Å; F152-T173 HydrophobicContact CE1-CG2 3.77Å
153N98.7Very high98.7Very high11 Ų1127.9 Ų27.96%0.05915%0.148CC..  trans-74.5179.5166.277.1-26000111.3P112 D155 G156 S157 L158 F195P112-N153 WeakPolarHBondContact CG-O 3.42Å; N153-D155 VanDerWaalsContact C-N 3.32Å; N153-D155 VanDerWaalsContact CG-OD1 3.26Å; N153-D155 PolarHBondContact ND2-OD1 3.04Å; N153-D155 PolarHBondContact O-N 2.86Å; N153-D155 PolarHBondContact OD1-OD1 3.08Å; N153-G156 PolarHBondContact O-N 3.28Å; N153-G156 WeakPolarHBondContact OD1-CA 3.37Å; N153-G156 PolarHBondContact OD1-N 2.69Å; N153-S157 PolarHBondContact ND2-OG 3.39Å; N153-S157 PolarHBondContact OD1-N 3.16Å; N153-L158 HydrophobicContact CB-CB 4.07Å; N153-L158 PolarHBondContact N-O 3.04Å; N153-L158 PolarHBondContact OD1-N 3.48Å; N153-L158 PolarHBondContact OD1-O 3.11Å; N153-F195 HydrophobicContact CB-CD1 4.05Å; N153-F195 HydrophobicContact CB-CD2 3.71Å; N153-F195 HydrophobicContact CB-CE1 4.12Å; N153-F195 HydrophobicContact CB-CE2 3.74Å; N153-F195 HydrophobicContact CB-CG 3.85Å; N153-F195 HydrophobicContact CB-CZ 3.97Å
154R97.9Very high98.7Very high176 Ų17630.3 Ų30.366%0.66416%0.157SC*.THydrogen-bonded Turntrans-59.2-33-172.9-176.1-178.2178.8-175.20.5115.1P112 P197P112-R154 WeakPolarHBondContact CG-O 3.29Å; R154-P197 WeakPolarHBondContact CD-O 3.15Å
155D98.1Very high98.7Very high91 Ų9127.4 Ų27.449%0.48714%0.136SC..THydrogen-bonded Turntrans-103.6-2-179.563.212.3000113.2Q113 N153 S157Q113-D155 PolarHBondContact NE2-O 3.47Å; N153-D155 VanDerWaalsContact C-N 3.32Å; N153-D155 VanDerWaalsContact CG-OD1 3.26Å; N153-D155 PolarHBondContact ND2-OD1 3.04Å; N153-D155 PolarHBondContact O-N 2.86Å; N153-D155 PolarHBondContact OD1-OD1 3.08Å; D155-S157 PolarHBondContact O-N 3.49Å; D155-S157 VanDerWaalsContact OD1-CB 3.27Å; D155-S157 WeakPolarHBondContact OD1-CB 3.17Å; D155-S157 PolarHBondContact OD1-N 3.35Å; D155-S157 PolarHBondContact OD1-OG 3.41Å; D155-S157 PolarHBondContact OD2-OG 2.78Å
156G98.5Very high98.7Very high7 Ų724.3 Ų24.37%0.07212%0.12CC..SBendtrans75.46.9-179.100000114.5N153 T173N153-G156 PolarHBondContact O-N 3.28Å; N153-G156 WeakPolarHBondContact OD1-CA 3.37Å; N153-G156 PolarHBondContact OD1-N 2.69Å; G156-T173 WeakPolarHBondContact O-CB 3.36Å; G156-T173 PolarHBondContact O-OG1 3.41Å
157S98.5Very high98.7Very high47 Ų4724.3 Ų24.333%0.32912%0.119SC..SBendtrans-74.3-28.5176.761.60000112.5N153 D155 T173N153-S157 PolarHBondContact ND2-OG 3.39Å; N153-S157 PolarHBondContact OD1-N 3.16Å; D155-S157 PolarHBondContact O-N 3.49Å; D155-S157 VanDerWaalsContact OD1-CB 3.27Å; D155-S157 WeakPolarHBondContact OD1-CB 3.17Å; D155-S157 PolarHBondContact OD1-N 3.35Å; D155-S157 PolarHBondContact OD1-OG 3.41Å; D155-S157 PolarHBondContact OD2-OG 2.78Å; S157-T173 VanDerWaalsContact C-OG1 3.27Å; S157-T173 VanDerWaalsContact O-CB 3.24Å; S157-T173 WeakPolarHBondContact O-CB 3.42Å; S157-T173 PolarHBondContact O-N 3.34Å; S157-T173 PolarHBondContact O-OG1 2.97Å
158L98.8Very high98.7Very high21 Ų2124.6 Ų24.611%0.1112%0.121CC..EExtended strand (participates in β ladder)trans-119.4147.9-176.9-56.9178.9000112.4F152 N153 I170 W171 L179 F195 Y216F152-L158 CarbonylContact C-O 3.58Å; F152-L158 WeakPolarHBondContact CA-O 3.4Å; N153-L158 HydrophobicContact CB-CB 4.07Å; N153-L158 PolarHBondContact N-O 3.04Å; N153-L158 PolarHBondContact OD1-N 3.48Å; N153-L158 PolarHBondContact OD1-O 3.11Å; L158-I170 HydrophobicContact CB-CG2 4.3Å; L158-I170 HydrophobicContact CD1-CG2 4.17Å; L158-I170 HydrophobicContact CD2-CG2 4.29Å; L158-W171 WeakPolarHBondContact CA-O 3.5Å; L158-L179 HydrophobicContact CD2-CD1 3.52Å; L158-F195 HydrophobicContact CB-CE2 4.34Å; L158-F195 HydrophobicContact CB-CZ 3.88Å; L158-F195 HydrophobicContact CD1-CZ 4.49Å; L158-Y216 HydrophobicContact CD1-CE2 3.95Å
159I98.9Very high98.7Very high0 Ų027 Ų270%013%0.129CC..EExtended strand (participates in β ladder)trans-117.7133.9168.6-66.1160.4000108.5V118 L128 N151 F152 I170 W171 T173V118-I159 HydrophobicContact CB-CD1 4.39Å; V118-I159 HydrophobicContact CG2-CD1 4.02Å; V118-I159 HydrophobicContact CG2-CG1 4.48Å; V118-I159 HydrophobicContact CG2-CG2 3.98Å; L128-I159 HydrophobicContact CD1-CD1 3.78Å; L128-I159 HydrophobicContact CD2-CD1 3.78Å; L128-I159 HydrophobicContact CG-CD1 3.89Å; N151-I159 CarbonylContact O-C 3.47Å; N151-I159 WeakPolarHBondContact O-CA 3.5Å; F152-I159 HydrophobicContact CD1-CD1 4.31Å; F152-I159 HydrophobicContact CD1-CG1 3.57Å; F152-I159 HydrophobicContact CE1-CD1 3.61Å; F152-I159 HydrophobicContact CE1-CG1 3.38Å; F152-I159 HydrophobicContact CG-CG1 4.29Å; F152-I159 HydrophobicContact CZ-CD1 3.9Å; F152-I159 HydrophobicContact CZ-CG1 3.98Å; I159-I170 CarbonylContact O-C 3.53Å; I159-I170 WeakPolarHBondContact O-CA 3.32Å; I159-W171 HydrophobicContact CB-CB 4.26Å; I159-W171 PolarHBondContact N-O 3.2Å; I159-W171 PolarHBondContact O-N 3.21Å; I159-T173 HydrophobicContact CD1-CG2 4.49Å
160A98.9Very high98.7Very high0 Ų026.9 Ų26.90%013%0.128CC..EExtended strand (participates in β ladder)trans-99.9136.3164.300000108.7V150 N151 R169 I170 V193 F195V150-A160 CarbonylContact C-O 3.53Å; V150-A160 VanDerWaalsContact CA-O 3.31Å; V150-A160 WeakPolarHBondContact CA-O 3.22Å; N151-A160 PolarHBondContact N-O 3.3Å; N151-A160 PolarHBondContact O-N 2.92Å; A160-R169 CarbonylContact C-O 3.57Å; A160-R169 WeakPolarHBondContact CA-O 3.28Å; A160-I170 HydrophobicContact CB-CD1 3.81Å; A160-V193 HydrophobicContact CB-CG1 4.23Å; A160-V193 HydrophobicContact CB-CG2 4.32Å; A160-F195 HydrophobicContact CB-CD2 3.99Å; A160-F195 HydrophobicContact CB-CE2 3.49Å; A160-F195 VanDerWaalsContact CB-CE2 3.49Å; A160-F195 HydrophobicContact CB-CZ 3.89Å
161S98.9Very high98.6Very high0 Ų027.3 Ų27.30%013%0.129CC..EExtended strand (participates in β ladder)trans-128.8150.4169.267.40000111.2H143 A149 C168 R169 W171H143-S161 PolarHBondContact NE2-OG 2.99Å; A149-S161 VanDerWaalsContact O-CA 3.29Å; A149-S161 WeakPolarHBondContact O-CA 3.22Å; S161-C168 CarbonylContact O-C 3.55Å; S161-C168 VanDerWaalsContact O-CA 3.29Å; S161-C168 WeakPolarHBondContact O-CA 3.42Å; S161-R169 PolarHBondContact N-O 2.98Å; S161-R169 PolarHBondContact O-N 2.88Å; S161-W171 PolarHBondContact OG-NE1 3.3Å
162S98.9Very high98.6Very high0 Ų028.3 Ų28.30%014%0.135CC..EExtended strand (participates in β ladder)trans-130.9159.4172.858.90000111.4V147 T148 A149 L167 V193V147-S162 CarbonylContact C-O 3.54Å; V147-S162 WeakPolarHBondContact CA-O 3.23Å; V147-S162 WeakPolarHBondContact CG1-O 3.35Å; T148-S162 PolarHBondContact N-O 2.99Å; T148-S162 VanDerWaalsContact OG1-C 3.29Å; T148-S162 PolarHBondContact OG1-O 2.8Å; T148-S162 PolarHBondContact OG1-OG 2.71Å; A149-S162 PolarHBondContact N-OG 2.86Å; A149-S162 PolarHBondContact O-N 2.91Å; A149-S162 VanDerWaalsContact O-N 3.09Å; S162-L167 WeakPolarHBondContact CA-O 3.23Å; S162-V193 WeakPolarHBondContact OG-CG1 3.41Å
163S98.9Very high98.6Very high0 Ų028.5 Ų28.50%014%0.137CC..EExtended strand (participates in β ladder)trans-149.5164.8179.3168.20000112.2H143 D145 P146 D165 G166 L167 V190H143-S163 WeakPolarHBondContact ND1-CB 3.36Å; D145-S163 WeakPolarHBondContact CB-OG 3.1Å; D145-S163 PolarHBondContact O-OG 2.88Å; P146-S163 WeakPolarHBondContact O-CA 3.36Å; P146-S163 WeakPolarHBondContact O-CB 3.39Å; P146-S163 PolarHBondContact O-OG 3.16Å; S163-D165 VanDerWaalsContact CB-OD1 3.3Å; S163-D165 WeakPolarHBondContact CB-OD1 3.29Å; S163-D165 PolarHBondContact O-N 3.13Å; S163-D165 PolarHBondContact OG-N 2.79Å; S163-D165 VanDerWaalsContact OG-N 3.09Å; S163-G166 PolarHBondContact O-N 3.31Å; S163-L167 PolarHBondContact N-O 3.43Å; S163-V190 CarbonylContact C-O 3.58Å; S163-V190 PolarHBondContact O-N 3.2Å
164Y98.8Very high98.6Very high67 Ų6730.5 Ų30.526%0.26316%0.16SC..THydrogen-bonded Turntrans-63.3-11167.1-64.6-45.8000114P146 T148 G166 P189 L207 C234P146-Y164 HydrophobicContact CB-CD2 3.89Å; P146-Y164 HydrophobicContact CB-CE2 4.29Å; P146-Y164 HydrophobicContact CG-CD2 4.18Å; P146-Y164 PolarHBondContact O-N 2.92Å; T148-Y164 HydrophobicContact CG2-CD1 3.66Å; T148-Y164 HydrophobicContact CG2-CD2 4.07Å; T148-Y164 HydrophobicContact CG2-CE1 3.63Å; T148-Y164 HydrophobicContact CG2-CE2 4.03Å; T148-Y164 HydrophobicContact CG2-CG 3.9Å; Y164-G166 PolarHBondContact O-N 3.07Å; Y164-G166 VanDerWaalsContact O-N 3.11Å; Y164-P189 HydrophobicContact CD1-CB 3.81Å; Y164-L207 HydrophobicContact CD1-CD1 4.3Å; Y164-L207 HydrophobicContact CE1-CD1 3.94Å; Y164-C234 PolarHBondContact OH-SG 3.32Å
165D98.5Very high98.6Very high14 Ų1424.4 Ų24.48%0.07514%0.144CC..THydrogen-bonded Turntrans-67.6-3.7169.96810.6000113.4H143 S144 D145 S163 L167 N187H143-D165 WeakPolarHBondContact CA-OD2 3.29Å; H143-D165 WeakPolarHBondContact CB-OD2 3.49Å; H143-D165 IonicContact CE1-OD1 3.59Å; H143-D165 IonicContact CG-OD2 3.19Å; H143-D165 IonicContact ND1-OD1 2.69Å; H143-D165 PolarHBondContact ND1-OD1 2.89Å; H143-D165 IonicContact ND1-OD2 3.91Å; H143-D165 PolarHBondContact ND1-OD2 3.04Å; S144-D165 PolarHBondContact N-OD2 2.89Å; D145-D165 HydrophobicContact CB-CB 3.97Å; S163-D165 VanDerWaalsContact CB-OD1 3.3Å; S163-D165 WeakPolarHBondContact CB-OD1 3.29Å; S163-D165 PolarHBondContact O-N 3.13Å; S163-D165 PolarHBondContact OG-N 2.79Å; S163-D165 VanDerWaalsContact OG-N 3.09Å; D165-L167 VanDerWaalsContact C-N 3.33Å; D165-L167 VanDerWaalsContact OD1-CB 3.24Å; D165-L167 WeakPolarHBondContact OD1-CB 3.32Å; D165-L167 WeakPolarHBondContact OD1-CG 3.31Å; D165-L167 PolarHBondContact OD1-N 2.92Å; D165-N187 PolarHBondContact O-ND2 2.9Å
166G98.3Very high98.5Very high4 Ų420.7 Ų20.74%0.04113%0.128CC..SBendtrans85.9-0.6178.700000114.3S163 Y164 N187 P188 V190S163-G166 PolarHBondContact O-N 3.31Å; Y164-G166 PolarHBondContact O-N 3.07Å; Y164-G166 VanDerWaalsContact O-N 3.11Å; G166-N187 VanDerWaalsContact CA-OD1 3.24Å; G166-N187 WeakPolarHBondContact CA-OD1 3.21Å; G166-N187 PolarHBondContact O-OD1 2.98Å; G166-P188 WeakPolarHBondContact CA-O 3.25Å; G166-V190 VanDerWaalsContact C-CG2 3.49Å; G166-V190 WeakPolarHBondContact O-CG2 3.41Å
167L98.4Very high98.5Very high23 Ų2326.7 Ų26.712%0.1215%0.154CC..  trans-98.3144.9-173.9-52179.8000112.7H143 S162 S163 D165 T181 I183H143-L167 PolarHBondContact CE1-O 3.09Å; S162-L167 WeakPolarHBondContact CA-O 3.23Å; S163-L167 PolarHBondContact N-O 3.43Å; D165-L167 VanDerWaalsContact C-N 3.33Å; D165-L167 VanDerWaalsContact OD1-CB 3.24Å; D165-L167 WeakPolarHBondContact OD1-CB 3.32Å; D165-L167 WeakPolarHBondContact OD1-CG 3.31Å; D165-L167 PolarHBondContact OD1-N 2.92Å; L167-T181 HydrophobicContact CB-CG2 4.38Å; L167-T181 HydrophobicContact CD1-CG2 4.19Å; L167-T181 HydrophobicContact CD2-CG2 4.18Å; L167-I183 HydrophobicContact CD2-CB 4.12Å; L167-I183 HydrophobicContact CD2-CD1 3.94Å; L167-I183 HydrophobicContact CD2-CG1 4.05Å
168C98.7Very high98.5Very high8 Ų827.1 Ų27.15%0.05416%0.156CC..EExtended strand (participates in β ladder)trans-106.5129.3158.1-76.20000109.4S161 L182 I202S161-C168 CarbonylContact O-C 3.55Å; S161-C168 VanDerWaalsContact O-CA 3.29Å; S161-C168 WeakPolarHBondContact O-CA 3.42Å; C168-L182 HydrophobicContact CB-CB 4.06Å; C168-L182 HydrophobicContact CB-CD1 4.4Å; C168-L182 PolarHBondContact N-O 2.81Å; C168-L182 VanDerWaalsContact N-O 3.08Å; C168-L182 PolarHBondContact O-N 3.33Å; C168-I202 HydrophobicContact CB-CD1 4.27Å
169R98.8Very high98.5Very high54 Ų5430.6 Ų30.620%0.20418%0.175CC..EExtended strand (participates in β ladder)trans-118.9141176.6-71.8177.8-179.6164.15.9111.5A142 A160 S161 W171 K180 T181A142-R169 VanDerWaalsContact O-CD 3.26Å; A142-R169 WeakPolarHBondContact O-CD 3.28Å; A142-R169 PolarHBondContact O-NH1 3.32Å; A160-R169 CarbonylContact C-O 3.57Å; A160-R169 WeakPolarHBondContact CA-O 3.28Å; S161-R169 PolarHBondContact N-O 2.98Å; S161-R169 PolarHBondContact O-N 2.88Å; R169-W171 HydrophobicContact CB-CZ2 3.64Å; R169-W171 HydrophobicContact CG-CZ2 4.19Å; R169-K180 CarbonylContact C-O 3.53Å; R169-K180 WeakPolarHBondContact CA-O 3.48Å; R169-T181 HydrophobicContact CG-CG2 4.19Å
170I98.8Very high98.4Very high3 Ų334.5 Ų34.52%0.01519%0.192CC..EExtended strand (participates in β ladder)trans-108.7125.9174.1-52.2-59.2000108.3L158 I159 A160 L179 K180 F195 I202 Y216L158-I170 HydrophobicContact CB-CG2 4.3Å; L158-I170 HydrophobicContact CD1-CG2 4.17Å; L158-I170 HydrophobicContact CD2-CG2 4.29Å; I159-I170 CarbonylContact O-C 3.53Å; I159-I170 WeakPolarHBondContact O-CA 3.32Å; A160-I170 HydrophobicContact CB-CD1 3.81Å; I170-L179 PolarHBondContact O-N 3.19Å; I170-K180 HydrophobicContact CB-CB 4.03Å; I170-K180 HydrophobicContact CG1-CB 4.12Å; I170-K180 PolarHBondContact N-O 2.97Å; I170-K180 PolarHBondContact O-N 2.92Å; I170-F195 HydrophobicContact CD1-CE1 4.29Å; I170-F195 HydrophobicContact CD1-CZ 3.95Å; I170-F195 HydrophobicContact CG2-CZ 4.41Å; I170-I202 HydrophobicContact CD1-CG2 4.25Å; I170-Y216 HydrophobicContact CG1-CD2 4.17Å; I170-Y216 HydrophobicContact CG1-CG 4.43Å
171W98.8Very high98.4Very high13 Ų1337.7 Ų37.75%0.04921%0.211CC..EExtended strand (participates in β ladder)trans-117.6141.9-175-48.183.9000110.5L140 A142 L158 I159 S161 R169 Q177 C178L140-W171 HydrophobicContact CB-CE3 4.41Å; L140-W171 HydrophobicContact CB-CZ3 4.29Å; L140-W171 HydrophobicContact CD1-CB 4.24Å; L140-W171 HydrophobicContact CD1-CD2 3.83Å; L140-W171 HydrophobicContact CD1-CE3 3.85Å; L140-W171 HydrophobicContact CD1-CG 3.99Å; A142-W171 HydrophobicContact CB-CH2 4.1Å; A142-W171 HydrophobicContact CB-CZ2 3.66Å; A142-W171 WeakPolarHBondContact O-CZ2 3.16Å; L158-W171 WeakPolarHBondContact CA-O 3.5Å; I159-W171 HydrophobicContact CB-CB 4.26Å; I159-W171 PolarHBondContact N-O 3.2Å; I159-W171 PolarHBondContact O-N 3.21Å; S161-W171 PolarHBondContact OG-NE1 3.3Å; R169-W171 HydrophobicContact CB-CZ2 3.64Å; R169-W171 HydrophobicContact CG-CZ2 4.19Å; W171-Q177 WeakPolarHBondContact CA-O 3.42Å; W171-C178 HydrophobicContact CD2-CB 4.46Å; W171-C178 HydrophobicContact CE3-CB 3.78Å; W171-C178 HydrophobicContact CH2-CB 4.08Å; W171-C178 HydrophobicContact CZ3-CB 3.58Å
172D98.6Very high98.3Very high45 Ų4538.2 Ų38.224%0.24121%0.214CC..EExtended strand (participates in β ladder)trans-75.9124.2165.5177.2-109.9000109.7G174 S175 G176 Q177 L179D172-G174 VanDerWaalsContact C-N 3.33Å; D172-G174 PolarHBondContact O-N 3.01Å; D172-G174 PolarHBondContact OD1-N 2.94Å; D172-S175 WeakPolarHBondContact CB-OG 3.31Å; D172-S175 WeakPolarHBondContact OD1-CB 3.33Å; D172-S175 PolarHBondContact OD1-N 3.23Å; D172-S175 PolarHBondContact OD1-OG 3.03Å; D172-G176 WeakPolarHBondContact O-CA 3.45Å; D172-G176 PolarHBondContact O-N 2.86Å; D172-Q177 PolarHBondContact N-O 3.19Å; D172-L179 HydrophobicContact CB-CD1 3.99Å; D172-L179 HydrophobicContact CB-CD2 4.08Å; D172-L179 HydrophobicContact CB-CG 4.03Å
173T98.6Very high98Very high14 Ų1443.1 Ų43.19%0.08624%0.239CC..THydrogen-bonded Turntrans-66.7-37.9-177-61.50000111.6L116 L128 F152 G156 S157 I159L116-T173 HydrophobicContact CD1-CG2 3.78Å; L128-T173 HydrophobicContact CD2-CG2 3.82Å; F152-T173 HydrophobicContact CE1-CG2 3.77Å; G156-T173 WeakPolarHBondContact O-CB 3.36Å; G156-T173 PolarHBondContact O-OG1 3.41Å; S157-T173 VanDerWaalsContact C-OG1 3.27Å; S157-T173 VanDerWaalsContact O-CB 3.24Å; S157-T173 WeakPolarHBondContact O-CB 3.42Å; S157-T173 PolarHBondContact O-N 3.34Å; S157-T173 PolarHBondContact O-OG1 2.97Å; I159-T173 HydrophobicContact CD1-CG2 4.49Å
174G97.4Very high97.4Very high54 Ų5444.8 Ų44.856%0.55725%0.248SC*.THydrogen-bonded Turntrans-67-49.4-175.600000112.4R138 D172R138-G174 VanDerWaalsContact CZ-O 3.22Å; R138-G174 PolarHBondContact NE-O 2.92Å; R138-G174 PolarHBondContact NH2-O 2.9Å; D172-G174 VanDerWaalsContact C-N 3.33Å; D172-G174 PolarHBondContact O-N 3.01Å; D172-G174 PolarHBondContact OD1-N 2.94Å
175S97.7Very high96.7Very high47 Ų4749.3 Ų49.333%0.32928%0.277SS..THydrogen-bonded Turntrans-95.8-27.6-17566.40000113.8R138 D172 Q177R138-S175 PolarHBondContact NH1-O 2.75Å; R138-S175 VanDerWaalsContact NH1-O 3.11Å; D172-S175 WeakPolarHBondContact CB-OG 3.31Å; D172-S175 WeakPolarHBondContact OD1-CB 3.33Å; D172-S175 PolarHBondContact OD1-N 3.23Å; D172-S175 PolarHBondContact OD1-OG 3.03Å; S175-Q177 VanDerWaalsContact C-N 3.3Å; S175-Q177 PolarHBondContact OG-N 2.92Å
176G97.8Very high96.3Very high14 Ų1455.6 Ų55.614%0.14431%0.31CS..  trans78.38.6-170.500000114.2D172D172-G176 WeakPolarHBondContact O-CA 3.45Å; D172-G176 PolarHBondContact O-N 2.86Å
177Q98.3Very high96Very high132 Ų13258 Ų5862%0.61732%0.323SS*.  trans-73.3141.5177.9-68.9-173.5-12.300111.4W171 D172 S175 L179W171-Q177 WeakPolarHBondContact CA-O 3.42Å; D172-Q177 PolarHBondContact N-O 3.19Å; S175-Q177 VanDerWaalsContact C-N 3.3Å; S175-Q177 PolarHBondContact OG-N 2.92Å; Q177-L179 PolarHBondContact O-N 2.9Å
178C98.4Very high96Very high56 Ų5657.8 Ų57.838%0.37832%0.322SS..EExtended strand (participates in β ladder)trans-74.2114.6168.8-172.50000109W171W171-C178 HydrophobicContact CD2-CB 4.46Å; W171-C178 HydrophobicContact CE3-CB 3.78Å; W171-C178 HydrophobicContact CH2-CB 4.08Å; W171-C178 HydrophobicContact CZ3-CB 3.58Å
179L98.1Very high96Very high94 Ų9459.9 Ų59.949%0.49234%0.336SS..EExtended strand (participates in β ladder)trans-87.7-30.9179.4-59.9-176.6000112.4L158 I170 D172 Q177L158-L179 HydrophobicContact CD2-CD1 3.52Å; I170-L179 PolarHBondContact O-N 3.19Å; D172-L179 HydrophobicContact CB-CD1 3.99Å; D172-L179 HydrophobicContact CB-CD2 4.08Å; D172-L179 HydrophobicContact CB-CG 4.03Å; Q177-L179 PolarHBondContact O-N 2.9Å
180K97.4Very high96Very high83 Ų8357.6 Ų57.636%0.36133%0.328SS..EExtended strand (participates in β ladder)trans-152.8139-176.7-152.979.3178.5-172.80110.7R169 I170 L182R169-K180 CarbonylContact C-O 3.53Å; R169-K180 WeakPolarHBondContact CA-O 3.48Å; I170-K180 HydrophobicContact CB-CB 4.03Å; I170-K180 HydrophobicContact CG1-CB 4.12Å; I170-K180 PolarHBondContact N-O 2.97Å; I170-K180 PolarHBondContact O-N 2.92Å; K180-L182 HydrophobicContact CG-CD2 3.99Å; K180-L182 HydrophobicContact CG-CG 4.46Å
181T97.8Very high96Very high67 Ų6757.4 Ų57.441%0.41133%0.327SS..EExtended strand (participates in β ladder)trans-112.1125.6162.1-57.20000107.3L167 R169L167-T181 HydrophobicContact CB-CG2 4.38Å; L167-T181 HydrophobicContact CD1-CG2 4.19Å; L167-T181 HydrophobicContact CD2-CG2 4.18Å; R169-T181 HydrophobicContact CG-CG2 4.19Å
182L96.8Very high96Very high10 Ų1057.6 Ų57.65%0.05233%0.328CS..EExtended strand (participates in β ladder)trans-104.8127.2173.4-57172.6000107.4C168 K180 I202 W214C168-L182 HydrophobicContact CB-CB 4.06Å; C168-L182 HydrophobicContact CB-CD1 4.4Å; C168-L182 PolarHBondContact N-O 2.81Å; C168-L182 VanDerWaalsContact N-O 3.08Å; C168-L182 PolarHBondContact O-N 3.33Å; K180-L182 HydrophobicContact CG-CD2 3.99Å; K180-L182 HydrophobicContact CG-CG 4.46Å; L182-I202 HydrophobicContact CD1-CD1 3.31Å; L182-I202 HydrophobicContact CD1-CG1 4.23Å; L182-W214 HydrophobicContact CD2-CE3 4.49Å
183I93.5Very high96Very high103 Ų10355.5 Ų55.553%0.52832%0.317SS..  trans-129.8141.5179.3-173.9165.3000107.4L167 N187L167-I183 HydrophobicContact CD2-CB 4.12Å; L167-I183 HydrophobicContact CD2-CD1 3.94Å; L167-I183 HydrophobicContact CD2-CG1 4.05Å; I183-N187 HydrophobicContact CD1-CB 4.47Å; I183-N187 HydrophobicContact CG1-CB 4.34Å
184D85.5Confident96Very high35 Ų3557.1 Ų57.119%0.18732%0.323CS..  trans-100155.9171.3-155.7-16.9000109.2D186 N187 K212 W214D184-D186 VanDerWaalsContact C-N 3.26Å; D184-D186 PolarHBondContact O-N 3.42Å; D184-N187 PolarHBondContact O-N 3.19Å; D184-K212 WeakPolarHBondContact OD2-CD 3.34Å; D184-K212 WeakPolarHBondContact OD2-CE 3.39Å; D184-K212 IonicContact OD2-NZ 2.73Å; D184-K212 PolarHBondContact OD2-NZ 2.75Å; D184-W214 HydrophobicContact CB-CZ2 4.26Å
185D85Confident96.1Very high162 Ų16255 Ų5587%0.86630%0.298SS*.THydrogen-bonded Turntrans-57.8-38.8-169.4-68.1-29000112.4
186D89.6Confident96.1Very high146 Ų14653 Ų5378%0.78128%0.284SS*.THydrogen-bonded Turntrans-92-8.4-179.9-63.5-39.5000113.8D184 P188D184-D186 VanDerWaalsContact C-N 3.26Å; D184-D186 PolarHBondContact O-N 3.42Å; D186-P188 VanDerWaalsContact C-CD 3.42Å
187N92.7Very high96.1Very high56 Ų5655.8 Ų55.830%0.29930%0.3SS..  trans42.349.6-178.4-162.149.2000115.8D165 G166 I183 D184D165-N187 PolarHBondContact O-ND2 2.9Å; G166-N187 VanDerWaalsContact CA-OD1 3.24Å; G166-N187 WeakPolarHBondContact CA-OD1 3.21Å; G166-N187 PolarHBondContact O-OD1 2.98Å; I183-N187 HydrophobicContact CD1-CB 4.47Å; I183-N187 HydrophobicContact CG1-CB 4.34Å; D184-N187 PolarHBondContact O-N 3.19Å
188P97.3Very high96Very high18 Ų1853.2 Ų53.212%0.11729%0.29CS..  trans-65.5152.1175.429.8-35.7000110.7G166 D186 V190 T206 D208G166-P188 WeakPolarHBondContact CA-O 3.25Å; D186-P188 VanDerWaalsContact C-CD 3.42Å; P188-V190 PolarHBondContact O-N 3.24Å; P188-T206 HydrophobicContact CG-CG2 3.88Å; P188-D208 HydrophobicContact CB-CB 4.2Å; P188-D208 HydrophobicContact CG-CB 4.44Å
189P98.5Very high95.9Very high51 Ų5151 Ų5133%0.33128%0.277SS..  trans-52.6126.6178.2-25.833.5000111.7Y164 S191 T206 L207Y164-P189 HydrophobicContact CD1-CB 3.81Å; P189-S191 PolarHBondContact O-N 2.81Å; P189-T206 WeakPolarHBondContact O-CA 3.48Å; P189-L207 HydrophobicContact CB-CB 4.37Å; P189-L207 HydrophobicContact CB-CD1 4.02Å; P189-L207 HydrophobicContact CB-CG 4.21Å; P189-L207 PolarHBondContact O-N 3.49Å
190V98.8Very high95.9Very high6 Ų652.8 Ų52.84%0.03628%0.28CS..EExtended strand (participates in β ladder)trans-87.5114.4179.7-1750000108.3T148 S163 G166 P188 A204 A205 T206T148-V190 WeakPolarHBondContact CB-O 3.21Å; T148-V190 WeakPolarHBondContact CG2-O 3.21Å; T148-V190 PolarHBondContact OG1-O 2.83Å; S163-V190 CarbonylContact C-O 3.58Å; S163-V190 PolarHBondContact O-N 3.2Å; G166-V190 VanDerWaalsContact C-CG2 3.49Å; G166-V190 WeakPolarHBondContact O-CG2 3.41Å; P188-V190 PolarHBondContact O-N 3.24Å; V190-A204 HydrophobicContact CG1-CB 4.27Å; V190-A205 CarbonylContact C-O 3.55Å; V190-A205 WeakPolarHBondContact CA-O 3.19Å; V190-A205 VanDerWaalsContact CG1-O 3.27Å; V190-A205 WeakPolarHBondContact CG1-O 3.35Å; V190-T206 HydrophobicContact CB-CG2 4.38Å; V190-T206 HydrophobicContact CG2-CG2 3.87Å
191S98.7Very high95.9Very high0 Ų052.5 Ų52.50%028%0.278CS..EExtended strand (participates in β ladder)trans-90.9-19.6-171.775.30000113T148 P189 A205 L207 N230 C234T148-S191 WeakPolarHBondContact CB-O 3.32Å; P189-S191 PolarHBondContact O-N 2.81Å; S191-A205 PolarHBondContact N-O 3.43Å; S191-A205 WeakPolarHBondContact OG-CB 3.36Å; S191-A205 PolarHBondContact OG-O 3.28Å; S191-L207 VanDerWaalsContact CB-CD2 3.45Å; S191-N230 PolarHBondContact OG-OD1 3.28Å; S191-C234 WeakPolarHBondContact O-CB 3.45Å; S191-C234 PolarHBondContact O-SG 3.33Å
192F98.9Very high95.9Very high17 Ų1749.3 Ų49.38%0.07526%0.258CS..EExtended strand (participates in β ladder)trans-159150.7178.1-176.7-102000112.1A149 K194 A204 A205 I235 F236 A237A149-F192 HydrophobicContact CB-CD2 3.96Å; A149-F192 HydrophobicContact CB-CE2 4.4Å; F192-K194 HydrophobicContact CE1-CB 4.03Å; F192-K194 HydrophobicContact CE1-CD 3.73Å; F192-K194 HydrophobicContact CE1-CG 3.86Å; F192-K194 HydrophobicContact CZ-CB 4.13Å; F192-K194 HydrophobicContact CZ-CD 3.93Å; F192-K194 HydrophobicContact CZ-CG 4.29Å; F192-A204 CarbonylContact O-C 3.58Å; F192-A204 VanDerWaalsContact O-CA 3.27Å; F192-A204 WeakPolarHBondContact O-CA 3.23Å; F192-A205 HydrophobicContact CB-CB 3.85Å; F192-A205 PolarHBondContact N-O 3.3Å; F192-A205 PolarHBondContact O-N 2.66Å; F192-I235 WeakPolarHBondContact CB-O 3.39Å; F192-F236 HydrophobicContact CD2-CD1 4.11Å; F192-F236 HydrophobicContact CD2-CG 4.44Å; F192-F236 HydrophobicContact CE2-CB 4.3Å; F192-F236 AromaticContact CE2-CD1 3.39Å; F192-F236 HydrophobicContact CE2-CD1 3.39Å; F192-F236 AromaticContact CE2-CE1 3.96Å; F192-F236 HydrophobicContact CE2-CE1 3.96Å; F192-F236 HydrophobicContact CE2-CG 4.06Å; F192-F236 HydrophobicContact CZ-CD1 4.05Å; F192-A237 HydrophobicContact CD1-CB 4.1Å; F192-A237 HydrophobicContact CE1-CB 4.24Å; F192-A237 WeakPolarHBondContact CE1-O 3.36Å
193V98.9Very high96Very high1 Ų148.8 Ų48.81%0.00626%0.256CS..EExtended strand (participates in β ladder)trans-148.2142.7169.273.40000112.2A149 A160 S162 I202 L203 A204A149-V193 HydrophobicContact CB-CG1 4.1Å; A160-V193 HydrophobicContact CB-CG1 4.23Å; A160-V193 HydrophobicContact CB-CG2 4.32Å; S162-V193 WeakPolarHBondContact OG-CG1 3.41Å; V193-I202 HydrophobicContact CG2-CB 4.19Å; V193-I202 HydrophobicContact CG2-CD1 3.93Å; V193-I202 HydrophobicContact CG2-CG1 4.49Å; V193-L203 CarbonylContact C-O 3.56Å; V193-L203 VanDerWaalsContact CA-O 3.29Å; V193-L203 WeakPolarHBondContact CA-O 3.44Å; V193-A204 HydrophobicContact CG2-CB 4.4Å
194K98.9Very high96.3Very high48 Ų4844.1 Ų44.121%0.20923%0.232CC..EExtended strand (participates in β ladder)trans-151.1154.2166.873.1-173.7-66164.90112.8N151 F192 I202 L203 A237 N238 F239N151-K194 HydrophobicContact CB-CB 4.25Å; F192-K194 HydrophobicContact CE1-CB 4.03Å; F192-K194 HydrophobicContact CE1-CD 3.73Å; F192-K194 HydrophobicContact CE1-CG 3.86Å; F192-K194 HydrophobicContact CZ-CB 4.13Å; F192-K194 HydrophobicContact CZ-CD 3.93Å; F192-K194 HydrophobicContact CZ-CG 4.29Å; K194-I202 CarbonylContact O-C 3.53Å; K194-I202 VanDerWaalsContact O-CA 3.26Å; K194-I202 WeakPolarHBondContact O-CA 3.42Å; K194-L203 PolarHBondContact N-O 3.09Å; K194-L203 PolarHBondContact O-N 3.03Å; K194-A237 WeakPolarHBondContact CD-O 3.11Å; K194-N238 PolarHBondContact NZ-OD1 3.22Å; K194-F239 HydrophobicContact CD-CD2 4.39Å; K194-F239 HydrophobicContact CG-CD2 4.46Å; K194-F239 HydrophobicContact CG-CE2 4.16Å
195F98.8Very high96.9Very high8 Ų842.4 Ų42.44%0.03522%0.223CC..EExtended strand (participates in β ladder)trans-69.3150.5168.9-74.6-79.8000111.8N151 N153 L158 A160 I170 Y201 I202 Y216N151-F195 PolarHBondContact OD1-N 2.59Å; N153-F195 HydrophobicContact CB-CD1 4.05Å; N153-F195 HydrophobicContact CB-CD2 3.71Å; N153-F195 HydrophobicContact CB-CE1 4.12Å; N153-F195 HydrophobicContact CB-CE2 3.74Å; N153-F195 HydrophobicContact CB-CG 3.85Å; N153-F195 HydrophobicContact CB-CZ 3.97Å; L158-F195 HydrophobicContact CB-CE2 4.34Å; L158-F195 HydrophobicContact CB-CZ 3.88Å; L158-F195 HydrophobicContact CD1-CZ 4.49Å; A160-F195 HydrophobicContact CB-CD2 3.99Å; A160-F195 HydrophobicContact CB-CE2 3.49Å; A160-F195 VanDerWaalsContact CB-CE2 3.49Å; A160-F195 HydrophobicContact CB-CZ 3.89Å; I170-F195 HydrophobicContact CD1-CE1 4.29Å; I170-F195 HydrophobicContact CD1-CZ 3.95Å; I170-F195 HydrophobicContact CG2-CZ 4.41Å; F195-Y201 CarbonylContact C-O 3.59Å; F195-Y201 WeakPolarHBondContact CA-O 3.17Å; F195-I202 HydrophobicContact CD1-CG2 3.53Å; F195-I202 HydrophobicContact CE1-CG2 3.66Å; F195-I202 HydrophobicContact CG-CG2 4.13Å; F195-I202 HydrophobicContact CZ-CG2 4.37Å; F195-Y216 HydrophobicContact CD1-CE1 4.17Å; F195-Y216 HydrophobicContact CE1-CD1 4.17Å; F195-Y216 AromaticContact CE1-CE1 3.81Å; F195-Y216 HydrophobicContact CE1-CE1 3.81Å
196S98.6Very high97.6Very high6 Ų635 Ų354%0.04218%0.184CC..  trans-67.1153.8164.460.40000110.6N198 G199 K200 Y201 F239S196-N198 PolarHBondContact O-N 3.32Å; S196-N198 PolarHBondContact OG-OD1 3.14Å; S196-G199 WeakPolarHBondContact O-CA 3.42Å; S196-G199 PolarHBondContact O-N 3.07Å; S196-K200 PolarHBondContact OG-N 3.42Å; S196-Y201 PolarHBondContact N-O 2.99Å; S196-Y201 PolarHBondContact OG-N 2.92Å; S196-Y201 PolarHBondContact OG-O 2.91Å; S196-F239 VanDerWaalsContact CA-CE2 3.5Å
197P97.5Very high98Very high72 Ų7229.6 Ų29.647%0.46815%0.154SC..THydrogen-bonded Turntrans-57.5-26.3-178.1-29.637.4000115R154 F239 V241R154-P197 WeakPolarHBondContact CD-O 3.15Å; P197-F239 HydrophobicContact CG-CB 4.09Å; P197-V241 HydrophobicContact CG-CG1 4.07Å
198N96.6Very high98.2Very high79 Ų7929.8 Ų29.842%0.42216%0.155SC..THydrogen-bonded Turntrans-87.4-2175.566.18.4000114.1S196 K200S196-N198 PolarHBondContact O-N 3.32Å; S196-N198 PolarHBondContact OG-OD1 3.14Å; N198-K200 VanDerWaalsContact C-N 3.25Å; N198-K200 PolarHBondContact O-N 3.1Å; N198-K200 PolarHBondContact OD1-N 3.18Å; N198-K200 VanDerWaalsContact OD1-N 3.09Å
199G96.3Very high98.3Very high9 Ų929.9 Ų29.99%0.09316%0.157CC..SBendtrans72.65.3178.900000115.9S196 Y216S196-G199 WeakPolarHBondContact O-CA 3.42Å; S196-G199 PolarHBondContact O-N 3.07Å; G199-Y216 VanDerWaalsContact O-CE1 3.27Å; G199-Y216 WeakPolarHBondContact O-CE1 3.43Å; G199-Y216 PolarHBondContact O-OH 3.45Å
200K97Very high98.3Very high131 Ų13128.8 Ų28.857%0.5715%0.15SC*.SBendtrans-87.9-22.7-175.8-67.1-173.2176.8-176.80114.3S196 N198 Y216S196-K200 PolarHBondContact OG-N 3.42Å; N198-K200 VanDerWaalsContact C-N 3.25Å; N198-K200 PolarHBondContact O-N 3.1Å; N198-K200 PolarHBondContact OD1-N 3.18Å; N198-K200 VanDerWaalsContact OD1-N 3.09Å; K200-Y216 WeakPolarHBondContact O-CE1 3.46Å
201Y98.4Very high98.3Very high77 Ų7728.5 Ų28.530%0.30215%0.148SC..  trans-130.4163.4-175.1-47.3-64.4000110.2F195 S196 L213 W214 D215 L222F195-Y201 CarbonylContact C-O 3.59Å; F195-Y201 WeakPolarHBondContact CA-O 3.17Å; S196-Y201 PolarHBondContact N-O 2.99Å; S196-Y201 PolarHBondContact OG-N 2.92Å; S196-Y201 PolarHBondContact OG-O 2.91Å; Y201-L213 HydrophobicContact CG-CD1 4.44Å; Y201-W214 WeakPolarHBondContact CA-O 3.47Å; Y201-W214 WeakPolarHBondContact CB-O 3.28Å; Y201-D215 HydrophobicContact CD1-CB 4.48Å; Y201-L222 HydrophobicContact CD1-CD1 3.82Å; Y201-L222 HydrophobicContact CE1-CD1 3.69Å
202I98.7Very high98.3Very high0 Ų029.2 Ų29.20%015%0.151CC..EExtended strand (participates in β ladder)trans-119.7145.8162.165.7170.8000109.5C168 I170 L182 V193 K194 F195 L213 W214 Y216C168-I202 HydrophobicContact CB-CD1 4.27Å; I170-I202 HydrophobicContact CD1-CG2 4.25Å; L182-I202 HydrophobicContact CD1-CD1 3.31Å; L182-I202 HydrophobicContact CD1-CG1 4.23Å; V193-I202 HydrophobicContact CG2-CB 4.19Å; V193-I202 HydrophobicContact CG2-CD1 3.93Å; V193-I202 HydrophobicContact CG2-CG1 4.49Å; K194-I202 CarbonylContact O-C 3.53Å; K194-I202 VanDerWaalsContact O-CA 3.26Å; K194-I202 WeakPolarHBondContact O-CA 3.42Å; F195-I202 HydrophobicContact CD1-CG2 3.53Å; F195-I202 HydrophobicContact CE1-CG2 3.66Å; F195-I202 HydrophobicContact CG-CG2 4.13Å; F195-I202 HydrophobicContact CZ-CG2 4.37Å; I202-L213 WeakPolarHBondContact O-CA 3.45Å; I202-W214 HydrophobicContact CD1-CB 4.34Å; I202-W214 HydrophobicContact CG1-CB 3.7Å; I202-W214 HydrophobicContact CG1-CG 4.42Å; I202-W214 PolarHBondContact N-O 2.89Å; I202-W214 PolarHBondContact O-N 3.02Å; I202-Y216 HydrophobicContact CG2-CD1 4.12Å
203L98.8Very high98.2Very high0 Ų028.8 Ų28.80%015%0.15CC..EExtended strand (participates in β ladder)trans-103.6123.4167.3-179.468.8000107.5V193 K194 L211 K212 Y225 A237 F239 I247V193-L203 CarbonylContact C-O 3.56Å; V193-L203 VanDerWaalsContact CA-O 3.29Å; V193-L203 WeakPolarHBondContact CA-O 3.44Å; K194-L203 PolarHBondContact N-O 3.09Å; K194-L203 PolarHBondContact O-N 3.03Å; L203-L211 HydrophobicContact CD1-CB 4.36Å; L203-L211 HydrophobicContact CD1-CD2 4.39Å; L203-L211 HydrophobicContact CG-CD2 4.34Å; L203-K212 WeakPolarHBondContact CA-O 3.45Å; L203-Y225 HydrophobicContact CD1-CE2 4.25Å; L203-A237 HydrophobicContact CD2-CB 3.67Å; L203-A237 HydrophobicContact CG-CB 4.47Å; L203-F239 HydrophobicContact CB-CE2 3.64Å; L203-F239 HydrophobicContact CB-CZ 3.58Å; L203-F239 HydrophobicContact CD2-CE2 4.26Å; L203-F239 HydrophobicContact CD2-CZ 4.42Å; L203-I247 HydrophobicContact CD1-CD1 4.38Å; L203-I247 HydrophobicContact CD1-CG2 4.37Å; L203-I247 HydrophobicContact CD2-CD1 4.22Å; L203-I247 HydrophobicContact CD2-CG2 3.95Å
204A98.7Very high98.2Very high4 Ų429.8 Ų29.83%0.03315%0.153CC..EExtended strand (participates in β ladder)trans-117.4140176.700000110.1V190 F192 V193 L211 K212V190-A204 HydrophobicContact CG1-CB 4.27Å; F192-A204 CarbonylContact O-C 3.58Å; F192-A204 VanDerWaalsContact O-CA 3.27Å; F192-A204 WeakPolarHBondContact O-CA 3.23Å; V193-A204 HydrophobicContact CG2-CB 4.4Å; A204-L211 CarbonylContact O-C 3.56Å; A204-L211 WeakPolarHBondContact O-CA 3.21Å; A204-K212 PolarHBondContact N-O 2.9Å; A204-K212 PolarHBondContact O-N 2.91Å
205A98.8Very high98.2Very high0 Ų028.1 Ų28.10%015%0.147CC..EExtended strand (participates in β ladder)trans-108.1139.417100000109.3V190 S191 F192 L211V190-A205 CarbonylContact C-O 3.55Å; V190-A205 WeakPolarHBondContact CA-O 3.19Å; V190-A205 VanDerWaalsContact CG1-O 3.27Å; V190-A205 WeakPolarHBondContact CG1-O 3.35Å; S191-A205 PolarHBondContact N-O 3.43Å; S191-A205 WeakPolarHBondContact OG-CB 3.36Å; S191-A205 PolarHBondContact OG-O 3.28Å; F192-A205 HydrophobicContact CB-CB 3.85Å; F192-A205 PolarHBondContact N-O 3.3Å; F192-A205 PolarHBondContact O-N 2.66Å; A205-L211 HydrophobicContact CB-CD2 3.42Å; A205-L211 VanDerWaalsContact CB-CD2 3.42Å; A205-L211 HydrophobicContact CB-CG 4.39Å
206T98.6Very high98.1Very high6 Ų629.2 Ų29.24%0.03715%0.151CC..EExtended strand (participates in β ladder)trans-126.1150.3-179.441.30000110.3P188 P189 V190 D208 S209 C210P188-T206 HydrophobicContact CG-CG2 3.88Å; P189-T206 WeakPolarHBondContact O-CA 3.48Å; V190-T206 HydrophobicContact CB-CG2 4.38Å; V190-T206 HydrophobicContact CG2-CG2 3.87Å; T206-D208 WeakPolarHBondContact CB-OD1 3.46Å; T206-D208 PolarHBondContact O-N 2.65Å; T206-D208 PolarHBondContact OG1-OD1 2.8Å; T206-S209 PolarHBondContact O-N 3.36Å; T206-C210 PolarHBondContact N-O 3.17Å; T206-C210 PolarHBondContact OG1-O 3.27Å
207L98.4Very high98Very high32 Ų3233.1 Ų33.117%0.16817%0.174CC..THydrogen-bonded Turntrans-7625.4-177.8-63.5-170.8000114.3Y164 P189 S191 N230 Y233Y164-L207 HydrophobicContact CD1-CD1 4.3Å; Y164-L207 HydrophobicContact CE1-CD1 3.94Å; P189-L207 HydrophobicContact CB-CB 4.37Å; P189-L207 HydrophobicContact CB-CD1 4.02Å; P189-L207 HydrophobicContact CB-CG 4.21Å; P189-L207 PolarHBondContact O-N 3.49Å; S191-L207 VanDerWaalsContact CB-CD2 3.45Å; L207-N230 CarbonylContact C-O 3.54Å; L207-N230 VanDerWaalsContact C-O 3.31Å; L207-N230 WeakPolarHBondContact CA-O 3.29Å; L207-Y233 WeakPolarHBondContact CD2-O 3.27Å
208D97.9Very high97.9Very high60 Ų6035.9 Ų35.932%0.32118%0.179SC..THydrogen-bonded Turntrans-109.523.7170.164.2-14000110.6P188 T206 C210 K212P188-D208 HydrophobicContact CB-CB 4.2Å; P188-D208 HydrophobicContact CG-CB 4.44Å; T206-D208 WeakPolarHBondContact CB-OD1 3.46Å; T206-D208 PolarHBondContact O-N 2.65Å; T206-D208 PolarHBondContact OG1-OD1 2.8Å; D208-C210 VanDerWaalsContact C-N 3.26Å; D208-C210 PolarHBondContact O-N 2.79Å; D208-C210 VanDerWaalsContact OD1-CB 3.31Å; D208-C210 WeakPolarHBondContact OD1-CB 3.24Å; D208-C210 PolarHBondContact OD1-N 3.06Å; D208-K212 IonicContact OD2-NZ 2.74Å; D208-K212 PolarHBondContact OD2-NZ 3.48Å
209S98.4Very high97.8Very high21 Ų2133.7 Ų33.715%0.14718%0.175CC..THydrogen-bonded Turntrans57.832.4-176.2-62.40000114.6T206 H228 N230T206-S209 PolarHBondContact O-N 3.36Å; S209-H228 WeakPolarHBondContact CB-O 3.39Å; S209-H228 PolarHBondContact O-CE1 2.98Å; S209-N230 WeakPolarHBondContact CA-O 3.42Å; S209-N230 PolarHBondContact N-O 2.87Å; S209-N230 PolarHBondContact OG-N 2.89Å; S209-N230 PolarHBondContact OG-O 2.96Å
210C98Very high97.8Very high28 Ų2839.1 Ų39.119%0.18919%0.193CC..EExtended strand (participates in β ladder)trans-119142.6178.6-67.40000113.2T206 D208 K212 I224T206-C210 PolarHBondContact N-O 3.17Å; T206-C210 PolarHBondContact OG1-O 3.27Å; D208-C210 VanDerWaalsContact C-N 3.26Å; D208-C210 PolarHBondContact O-N 2.79Å; D208-C210 VanDerWaalsContact OD1-CB 3.31Å; D208-C210 WeakPolarHBondContact OD1-CB 3.24Å; D208-C210 PolarHBondContact OD1-N 3.06Å; C210-K212 HydrophobicContact CB-CG 4.45Å; C210-I224 HydrophobicContact CB-CG2 4.33Å
211L98.7Very high97.8Very high0 Ų035.1 Ų35.10%018%0.181CC..EExtended strand (participates in β ladder)trans-111.2132.4162.3-77.3162.5000109L203 A204 A205 I224 Y225 A237 I247 W259L203-L211 HydrophobicContact CD1-CB 4.36Å; L203-L211 HydrophobicContact CD1-CD2 4.39Å; L203-L211 HydrophobicContact CG-CD2 4.34Å; A204-L211 CarbonylContact O-C 3.56Å; A204-L211 WeakPolarHBondContact O-CA 3.21Å; A205-L211 HydrophobicContact CB-CD2 3.42Å; A205-L211 VanDerWaalsContact CB-CD2 3.42Å; A205-L211 HydrophobicContact CB-CG 4.39Å; L211-I224 CarbonylContact O-C 3.57Å; L211-I224 WeakPolarHBondContact O-CA 3.46Å; L211-Y225 HydrophobicContact CB-CD2 4.01Å; L211-Y225 PolarHBondContact N-O 2.93Å; L211-Y225 WeakPolarHBondContact O-CD2 3.36Å; L211-Y225 PolarHBondContact O-N 3.31Å; L211-A237 HydrophobicContact CD1-CB 4.27Å; L211-A237 HydrophobicContact CD2-CB 3.54Å; L211-I247 HydrophobicContact CD1-CG2 4.16Å; L211-W259 HydrophobicContact CD1-CH2 4Å; L211-W259 HydrophobicContact CD1-CZ3 3.88Å
212K98.5Very high97.7Very high14 Ų1434.2 Ų34.26%0.06118%0.181CC..EExtended strand (participates in β ladder)trans-125.6126.6-174.4-57.7-177.1-167.7176.70110.1D184 L203 A204 D208 C210 W214 K223 I224D184-K212 WeakPolarHBondContact OD2-CD 3.34Å; D184-K212 WeakPolarHBondContact OD2-CE 3.39Å; D184-K212 IonicContact OD2-NZ 2.73Å; D184-K212 PolarHBondContact OD2-NZ 2.75Å; L203-K212 WeakPolarHBondContact CA-O 3.45Å; A204-K212 PolarHBondContact N-O 2.9Å; A204-K212 PolarHBondContact O-N 2.91Å; D208-K212 IonicContact OD2-NZ 2.74Å; D208-K212 PolarHBondContact OD2-NZ 3.48Å; C210-K212 HydrophobicContact CB-CG 4.45Å; K212-W214 VanDerWaalsContact CB-NE1 3.35Å; K212-K223 CarbonylContact C-O 3.54Å; K212-K223 WeakPolarHBondContact CA-O 3.22Å; K212-I224 HydrophobicContact CG-CG1 4.26Å; K212-I224 HydrophobicContact CG-CG2 4.4Å
213L98.6Very high97.7Very high8 Ų836.6 Ų36.64%0.04219%0.191CC..EExtended strand (participates in β ladder)trans-95.2119.2173.1-173.873.2000109.2Y201 I202 L222 K223 Y225 F239Y201-L213 HydrophobicContact CG-CD1 4.44Å; I202-L213 WeakPolarHBondContact O-CA 3.45Å; L213-L222 WeakPolarHBondContact O-CB 3.41Å; L213-L222 PolarHBondContact O-N 2.91Å; L213-K223 HydrophobicContact CB-CB 3.99Å; L213-K223 HydrophobicContact CB-CG 4.44Å; L213-K223 HydrophobicContact CD2-CG 4.16Å; L213-K223 PolarHBondContact N-O 2.82Å; L213-K223 PolarHBondContact O-N 2.97Å; L213-Y225 HydrophobicContact CB-CE2 4.14Å; L213-F239 HydrophobicContact CD1-CE1 3.7Å; L213-F239 HydrophobicContact CD1-CZ 3.62Å
214W98.5Very high97.6Very high22 Ų2240.8 Ų40.88%0.08321%0.212CC..EExtended strand (participates in β ladder)trans-111.4141.6-175.6-69.979.8000112.4L182 D184 Y201 I202 K212 Y216 R220 C221L182-W214 HydrophobicContact CD2-CE3 4.49Å; D184-W214 HydrophobicContact CB-CZ2 4.26Å; Y201-W214 WeakPolarHBondContact CA-O 3.47Å; Y201-W214 WeakPolarHBondContact CB-O 3.28Å; I202-W214 HydrophobicContact CD1-CB 4.34Å; I202-W214 HydrophobicContact CG1-CB 3.7Å; I202-W214 HydrophobicContact CG1-CG 4.42Å; I202-W214 PolarHBondContact N-O 2.89Å; I202-W214 PolarHBondContact O-N 3.02Å; K212-W214 VanDerWaalsContact CB-NE1 3.35Å; W214-Y216 PolarHBondContact O-N 3.09Å; W214-R220 WeakPolarHBondContact CA-O 3.22Å; W214-C221 HydrophobicContact CD2-CB 4Å; W214-C221 HydrophobicContact CE3-CB 4.17Å; W214-C221 HydrophobicContact CH2-CB 3.98Å; W214-C221 HydrophobicContact CZ2-CB 3.82Å; W214-C221 HydrophobicContact CZ3-CB 4.15Å
215D98Very high97.6Very high13 Ų1340.6 Ų40.67%0.0721%0.211CC..EExtended strand (participates in β ladder)trans-87.296.7156.9-175.6-25.5000107.5Y201 T217 K218 G219 R220 L222Y201-D215 HydrophobicContact CD1-CB 4.48Å; D215-T217 PolarHBondContact O-N 3.47Å; D215-T217 PolarHBondContact OD1-N 2.97Å; D215-T217 PolarHBondContact OD1-OG1 3.44Å; D215-K218 HydrophobicContact CB-CB 4.31Å; D215-K218 PolarHBondContact O-N 3.35Å; D215-K218 PolarHBondContact OD1-N 3.39Å; D215-K218 VanDerWaalsContact OD1-N 3.13Å; D215-K218 WeakPolarHBondContact OD2-CD 3.49Å; D215-K218 WeakPolarHBondContact OD2-CE 3.42Å; D215-K218 WeakPolarHBondContact OD2-CG 3.33Å; D215-K218 IonicContact OD2-NZ 3.4Å; D215-G219 PolarHBondContact O-N 3.41Å; D215-R220 HydrophobicContact CB-CG 4.14Å; D215-R220 PolarHBondContact N-O 3.41Å; D215-R220 PolarHBondContact O-N 3.35Å; D215-L222 HydrophobicContact CB-CD1 3.99Å; D215-L222 HydrophobicContact CB-CD2 4.18Å; D215-L222 HydrophobicContact CB-CG 4.1Å
216Y97.3Very high97.6Very high32 Ų3242.1 Ų42.113%0.12523%0.227CC..THydrogen-bonded Turntrans-67.7-24.9-175.468.7-89000112.6L158 I170 F195 G199 K200 I202 W214 G219L158-Y216 HydrophobicContact CD1-CE2 3.95Å; I170-Y216 HydrophobicContact CG1-CD2 4.17Å; I170-Y216 HydrophobicContact CG1-CG 4.43Å; F195-Y216 HydrophobicContact CD1-CE1 4.17Å; F195-Y216 HydrophobicContact CE1-CD1 4.17Å; F195-Y216 AromaticContact CE1-CE1 3.81Å; F195-Y216 HydrophobicContact CE1-CE1 3.81Å; G199-Y216 VanDerWaalsContact O-CE1 3.27Å; G199-Y216 WeakPolarHBondContact O-CE1 3.43Å; G199-Y216 PolarHBondContact O-OH 3.45Å; K200-Y216 WeakPolarHBondContact O-CE1 3.46Å; I202-Y216 HydrophobicContact CG2-CD1 4.12Å; W214-Y216 PolarHBondContact O-N 3.09Å; Y216-G219 PolarHBondContact O-N 2.78Å
217T96.5Very high97.6Very high87 Ų8744.5 Ų44.553%0.53425%0.252SS..THydrogen-bonded Turntrans-68.9-43.2177.668.60000110.8D215D215-T217 PolarHBondContact O-N 3.47Å; D215-T217 PolarHBondContact OD1-N 2.97Å; D215-T217 PolarHBondContact OD1-OG1 3.44Å
218K95.9Very high97.6Very high131 Ų13143.4 Ų43.457%0.5725%0.246SC*.THydrogen-bonded Turntrans-85.1-12.6177.3-61.7-176.2-167.8178.50113.4D215 R220D215-K218 HydrophobicContact CB-CB 4.31Å; D215-K218 PolarHBondContact O-N 3.35Å; D215-K218 PolarHBondContact OD1-N 3.39Å; D215-K218 VanDerWaalsContact OD1-N 3.13Å; D215-K218 WeakPolarHBondContact OD2-CD 3.49Å; D215-K218 WeakPolarHBondContact OD2-CE 3.42Å; D215-K218 WeakPolarHBondContact OD2-CG 3.33Å; D215-K218 IonicContact OD2-NZ 3.4Å; K218-R220 HydrophobicContact CB-CG 3.97Å
219G94.4Very high97.7Very high32 Ų3245.1 Ų45.133%0.3325%0.251SS..THydrogen-bonded Turntrans65.734.8-177.700000113.5D215 Y216D215-G219 PolarHBondContact O-N 3.41Å; Y216-G219 PolarHBondContact O-N 2.78Å
220R95Very high97.7Very high124 Ų12444.1 Ų44.147%0.46824%0.244SC..EExtended strand (participates in β ladder)trans-127.7139.5-175.869.3-177.1-175.8167.77.4112.8W214 D215 K218 L222W214-R220 WeakPolarHBondContact CA-O 3.22Å; D215-R220 HydrophobicContact CB-CG 4.14Å; D215-R220 PolarHBondContact N-O 3.41Å; D215-R220 PolarHBondContact O-N 3.35Å; K218-R220 HydrophobicContact CB-CG 3.97Å; R220-L222 HydrophobicContact CG-CD2 3.94Å
221C97Very high97.7Very high47 Ų4748.1 Ų48.132%0.31826%0.26SS..EExtended strand (participates in β ladder)trans-71.5130.6168.1-174.20000109.4W214W214-C221 HydrophobicContact CD2-CB 4Å; W214-C221 HydrophobicContact CE3-CB 4.17Å; W214-C221 HydrophobicContact CH2-CB 3.98Å; W214-C221 HydrophobicContact CZ2-CB 3.82Å; W214-C221 HydrophobicContact CZ3-CB 4.15Å
222L97.5Very high97.7Very high58 Ų5854.5 Ų54.530%0.30429%0.287SS..EExtended strand (participates in β ladder)trans-103.1-37.9-179.1-60.8-178.1000112.5Y201 L213 D215 R220Y201-L222 HydrophobicContact CD1-CD1 3.82Å; Y201-L222 HydrophobicContact CE1-CD1 3.69Å; L213-L222 WeakPolarHBondContact O-CB 3.41Å; L213-L222 PolarHBondContact O-N 2.91Å; D215-L222 HydrophobicContact CB-CD1 3.99Å; D215-L222 HydrophobicContact CB-CD2 4.18Å; D215-L222 HydrophobicContact CB-CG 4.1Å; R220-L222 HydrophobicContact CG-CD2 3.94Å
223K98Very high97.7Very high50 Ų5057.1 Ų57.122%0.21730%0.297CS..EExtended strand (participates in β ladder)trans-146.3144.1-173.1-54-72.1177.7166.40109.4K212 L213 Y225 Q262 K264K212-K223 CarbonylContact C-O 3.54Å; K212-K223 WeakPolarHBondContact CA-O 3.22Å; L213-K223 HydrophobicContact CB-CB 3.99Å; L213-K223 HydrophobicContact CB-CG 4.44Å; L213-K223 HydrophobicContact CD2-CG 4.16Å; L213-K223 PolarHBondContact N-O 2.82Å; L213-K223 PolarHBondContact O-N 2.97Å; K223-Y225 HydrophobicContact CB-CE2 4.06Å; K223-Q262 VanDerWaalsContact CE-OE1 3.28Å; K223-Q262 PolarHBondContact NZ-O 3.29Å; K223-K264 HydrophobicContact CB-CD 4.27Å; K223-K264 HydrophobicContact CB-CG 4.21Å; K223-K264 HydrophobicContact CD-CD 3.95Å; K223-K264 HydrophobicContact CD-CG 3.97Å
224I98.2Very high97.7Very high87 Ų8757.1 Ų57.145%0.44630%0.298SS..EExtended strand (participates in β ladder)trans-125.3131.2174.2-54.5178.7000107.3C210 L211 K212 K264C210-I224 HydrophobicContact CB-CG2 4.33Å; L211-I224 CarbonylContact O-C 3.57Å; L211-I224 WeakPolarHBondContact O-CA 3.46Å; K212-I224 HydrophobicContact CG-CG1 4.26Å; K212-I224 HydrophobicContact CG-CG2 4.4Å; I224-K264 WeakPolarHBondContact O-CD 3.49Å
225Y98.7Very high97.7Very high1 Ų156.1 Ų56.10%0.00429%0.294CS..EExtended strand (participates in β ladder)trans-116.2121.9176.3-43.5-90.8000108.3L203 L211 L213 K223 I247 W259 L261 K264L203-Y225 HydrophobicContact CD1-CE2 4.25Å; L211-Y225 HydrophobicContact CB-CD2 4.01Å; L211-Y225 PolarHBondContact N-O 2.93Å; L211-Y225 WeakPolarHBondContact O-CD2 3.36Å; L211-Y225 PolarHBondContact O-N 3.31Å; L213-Y225 HydrophobicContact CB-CE2 4.14Å; K223-Y225 HydrophobicContact CB-CE2 4.06Å; Y225-I247 HydrophobicContact CD1-CG1 4.46Å; Y225-I247 HydrophobicContact CD2-CG1 4.34Å; Y225-I247 HydrophobicContact CE1-CG1 3.93Å; Y225-I247 HydrophobicContact CE2-CG1 3.8Å; Y225-W259 HydrophobicContact CD1-CB 3.71Å; Y225-W259 AromaticContact CD1-CG 3.99Å; Y225-W259 HydrophobicContact CD1-CG 3.99Å; Y225-W259 HydrophobicContact CE1-CB 4.32Å; Y225-W259 HydrophobicContact CG-CB 4.47Å; Y225-W259 HydrophobicContact CG-CG 4.38Å; Y225-L261 PolarHBondContact OH-O 3.15Å; Y225-K264 HydrophobicContact CD1-CB 3.86Å; Y225-K264 HydrophobicContact CD1-CG 4.19Å; Y225-K264 HydrophobicContact CE1-CB 4.07Å; Y225-K264 HydrophobicContact CE1-CG 3.98Å
226G98.3Very high97.8Very high32 Ų3256.7 Ų56.733%0.3330%0.296SS..  trans-125-173.8179.400000112.2W259G226-W259 PolarHBondContact O-NE1 2.83Å
227G98.2Very high97.8Very high55 Ų5555.1 Ų55.157%0.56729%0.29SS*.SBendtrans93-5.9176.400000115.6Y257G227-Y257 VanDerWaalsContact O-CE1 3.23Å; G227-Y257 WeakPolarHBondContact O-CE1 3.27Å; G227-Y257 VanDerWaalsContact O-CZ 3.32Å; G227-Y257 PolarHBondContact O-OH 3.48Å
228H98.6Very high98Very high10 Ų1051.7 Ų51.75%0.04627%0.268CS..SBendtrans-90.4168.3161.970.5-66.1000109.3S209 Y257 W259S209-H228 WeakPolarHBondContact CB-O 3.39Å; S209-H228 PolarHBondContact O-CE1 2.98Å; H228-Y257 HydrophobicContact CB-CD1 4.23Å; H228-Y257 HydrophobicContact CB-CD2 3.73Å; H228-Y257 HydrophobicContact CB-CE1 4.31Å; H228-Y257 HydrophobicContact CB-CE2 3.85Å; H228-Y257 HydrophobicContact CB-CG 3.93Å; H228-W259 HydrophobicContact CB-CH2 3.89Å; H228-W259 HydrophobicContact CB-CZ2 3.88Å; H228-W259 AromaticContact CG-CH2 3.77Å; H228-W259 AromaticContact CG-CZ2 3.89Å; H228-W259 AromaticContact ND1-CH2 3.67Å; H228-W259 AromaticContact ND1-CZ2 3.51Å
229K98.8Very high98.1Very high95 Ų9546.3 Ų46.341%0.41325%0.245SC..  trans-104.8124.8169.2-171.4176.3-179171.60110.7E231 S251 E252K229-E231 WeakPolarHBondContact CE-OE2 3.31Å; K229-E231 IonicContact NZ-OE2 3.82Å; K229-S251 WeakPolarHBondContact CA-OG 3.46Å; K229-S251 PolarHBondContact N-OG 2.58Å; K229-S251 PolarHBondContact O-OG 3.25Å; K229-E252 HydrophobicContact CB-CB 4.24Å; K229-E252 HydrophobicContact CD-CB 4.22Å; K229-E252 HydrophobicContact CG-CB 4.05Å; K229-E252 PolarHBondContact O-N 2.88Å
230N98.8Very high98.2Very high0 Ų044.9 Ų44.90%023%0.23CC..  trans-152.5102.1168.1-174.3-163.3000110.9S191 L207 S209 Y233 I235 E252S191-N230 PolarHBondContact OG-OD1 3.28Å; L207-N230 CarbonylContact C-O 3.54Å; L207-N230 VanDerWaalsContact C-O 3.31Å; L207-N230 WeakPolarHBondContact CA-O 3.29Å; S209-N230 WeakPolarHBondContact CA-O 3.42Å; S209-N230 PolarHBondContact N-O 2.87Å; S209-N230 PolarHBondContact OG-N 2.89Å; S209-N230 PolarHBondContact OG-O 2.96Å; N230-Y233 PolarHBondContact ND2-O 2.78Å; N230-Y233 PolarHBondContact OD1-O 2.96Å; N230-I235 HydrophobicContact CB-CD1 4.24Å; N230-E252 WeakPolarHBondContact CA-OE1 3.37Å; N230-E252 PolarHBondContact ND2-OE1 3.5Å
231E98.6Very high98.2Very high113 Ų11341.9 Ų41.953%0.52823%0.225SC..SBendtrans-128.2-10.4-174.9-64.1170.1175.300112.7K229 E252K229-E231 WeakPolarHBondContact CE-OE2 3.31Å; K229-E231 IonicContact NZ-OE2 3.82Å; E231-E252 VanDerWaalsContact N-CD 3.27Å; E231-E252 PolarHBondContact N-OE1 3.39Å; E231-E252 PolarHBondContact N-OE2 2.85Å; E231-E252 VanDerWaalsContact N-OE2 3.13Å
232K98.6Very high98Very high133 Ų13341.9 Ų41.958%0.57822%0.224SC*.SBendtrans-133-42.8-173.4-177.8178.3175.7-1680114.3E252K232-E252 PolarHBondContact N-OE1 2.78Å
233Y98.7Very high97.6Very high70 Ų7040.5 Ų40.528%0.27522%0.223SC..SBendtrans-98.6151.2-168.4-64.2-81.7000113.1L207 N230 I235 E252 V276 L278 L294L207-Y233 WeakPolarHBondContact CD2-O 3.27Å; N230-Y233 PolarHBondContact ND2-O 2.78Å; N230-Y233 PolarHBondContact OD1-O 2.96Å; Y233-I235 PolarHBondContact O-N 2.93Å; Y233-E252 HydrophobicContact CD2-CG 3.98Å; Y233-E252 PolarHBondContact N-OE1 2.83Å; Y233-V276 HydrophobicContact CD2-CG1 4.02Å; Y233-V276 HydrophobicContact CD2-CG2 4.24Å; Y233-V276 HydrophobicContact CE2-CG1 4.49Å; Y233-V276 HydrophobicContact CE2-CG2 3.94Å; Y233-V276 HydrophobicContact CG-CG1 4.41Å; Y233-L278 HydrophobicContact CD1-CD1 4.48Å; Y233-L278 HydrophobicContact CG-CD1 4.49Å; Y233-L294 HydrophobicContact CD1-CD1 3.88Å; Y233-L294 HydrophobicContact CD2-CD1 4.39Å; Y233-L294 HydrophobicContact CE1-CD1 3.45Å; Y233-L294 VanDerWaalsContact CE1-CD1 3.45Å; Y233-L294 HydrophobicContact CE2-CD1 4.02Å; Y233-L294 HydrophobicContact CG-CD1 4.33Å
234C98.7Very high97.3Very high8 Ų839.2 Ų39.25%0.05423%0.225CC..  trans-7984.5169.4-68.90000110.6F106 Y164 S191 L278F106-C234 HydrophobicContact CE1-CB 3.67Å; F106-C234 HydrophobicContact CZ-CB 3.73Å; Y164-C234 PolarHBondContact OH-SG 3.32Å; S191-C234 WeakPolarHBondContact O-CB 3.45Å; S191-C234 PolarHBondContact O-SG 3.33Å; C234-L278 WeakPolarHBondContact O-CD1 3.43Å
235I98.8Very high97.1Very high0 Ų040.7 Ų40.70%023%0.228CC..  trans-84.4130.3-176.2-61.2-177000110.7F192 N230 Y233 E252 V276 L278F192-I235 WeakPolarHBondContact CB-O 3.39Å; N230-I235 HydrophobicContact CB-CD1 4.24Å; Y233-I235 PolarHBondContact O-N 2.93Å; I235-E252 HydrophobicContact CD1-CG 3.92Å; I235-V276 HydrophobicContact CD1-CG1 4.25Å; I235-L278 WeakPolarHBondContact CA-O 3.4Å; I235-L278 HydrophobicContact CG1-CD1 4.46Å
236F98.8Very high97.1Very high25 Ų2541.1 Ų41.111%0.1123%0.229CC..  trans-71.6132.2176.8-67.3-102.1000111.5S22 F192 L278 C279 T280S22-F236 WeakPolarHBondContact O-CE2 3.14Å; F192-F236 HydrophobicContact CD2-CD1 4.11Å; F192-F236 HydrophobicContact CD2-CG 4.44Å; F192-F236 HydrophobicContact CE2-CB 4.3Å; F192-F236 AromaticContact CE2-CD1 3.39Å; F192-F236 HydrophobicContact CE2-CD1 3.39Å; F192-F236 AromaticContact CE2-CE1 3.96Å; F192-F236 HydrophobicContact CE2-CE1 3.96Å; F192-F236 HydrophobicContact CE2-CG 4.06Å; F192-F236 HydrophobicContact CZ-CD1 4.05Å; F236-L278 PolarHBondContact N-O 2.96Å; F236-L278 VanDerWaalsContact N-O 3.11Å; F236-C279 HydrophobicContact CB-CB 4.44Å; F236-C279 HydrophobicContact CD2-CB 3.51Å; F236-C279 HydrophobicContact CE2-CB 4.03Å; F236-C279 HydrophobicContact CG-CB 4.18Å; F236-T280 PolarHBondContact O-OG1 2.96Å
237A98.8Very high97.1Very high0 Ų039.6 Ų39.60%021%0.214CC..EExtended strand (participates in β ladder)trans-116.9152.817200000112.2F192 K194 L203 L211 V248F192-A237 HydrophobicContact CD1-CB 4.1Å; F192-A237 HydrophobicContact CE1-CB 4.24Å; F192-A237 WeakPolarHBondContact CE1-O 3.36Å; K194-A237 WeakPolarHBondContact CD-O 3.11Å; L203-A237 HydrophobicContact CD2-CB 3.67Å; L203-A237 HydrophobicContact CG-CB 4.47Å; L211-A237 HydrophobicContact CD1-CB 4.27Å; L211-A237 HydrophobicContact CD2-CB 3.54Å; A237-V248 CarbonylContact C-O 3.56Å; A237-V248 VanDerWaalsContact CA-O 3.28Å; A237-V248 WeakPolarHBondContact CA-O 3.26Å
238N98.8Very high97.1Very high15 Ų1537 Ų378%0.0819%0.187CC..EExtended strand (participates in β ladder)trans-140.5154.6-170.1-67.2-72.5000113.6K194 I247 V248 T280K194-N238 PolarHBondContact NZ-OD1 3.22Å; N238-I247 CarbonylContact O-C 3.54Å; N238-I247 WeakPolarHBondContact O-CA 3.36Å; N238-V248 HydrophobicContact CB-CB 4.36Å; N238-V248 PolarHBondContact N-O 2.99Å; N238-V248 PolarHBondContact O-N 3.04Å; N238-T280 PolarHBondContact ND2-O 3.21Å; N238-T280 PolarHBondContact ND2-OG1 3.04Å
239F98.5Very high97.1Very high18 Ų1836.5 Ų36.58%0.07919%0.185CC..EExtended strand (participates in β ladder)trans-95.6113.5164.7-64.1-89.5000108.5K194 S196 P197 L203 L213 V241 I247 L261K194-F239 HydrophobicContact CD-CD2 4.39Å; K194-F239 HydrophobicContact CG-CD2 4.46Å; K194-F239 HydrophobicContact CG-CE2 4.16Å; S196-F239 VanDerWaalsContact CA-CE2 3.5Å; P197-F239 HydrophobicContact CG-CB 4.09Å; L203-F239 HydrophobicContact CB-CE2 3.64Å; L203-F239 HydrophobicContact CB-CZ 3.58Å; L203-F239 HydrophobicContact CD2-CE2 4.26Å; L203-F239 HydrophobicContact CD2-CZ 4.42Å; L213-F239 HydrophobicContact CD1-CE1 3.7Å; L213-F239 HydrophobicContact CD1-CZ 3.62Å; F239-V241 HydrophobicContact CB-CG1 4.17Å; F239-I247 HydrophobicContact CD1-CD1 3.55Å; F239-I247 HydrophobicContact CE1-CD1 3.63Å; F239-I247 HydrophobicContact CG-CD1 4.34Å; F239-I247 HydrophobicContact CZ-CD1 4.47Å; F239-L261 HydrophobicContact CD1-CD1 3.83Å; F239-L261 HydrophobicContact CE1-CD1 4.06Å
240S97.3Very high97.1Very high2 Ų232 Ų321%0.01417%0.165CC..EExtended strand (participates in β ladder)trans-83.2123.7166175.90000108.7G244 K245 W246S240-G244 VanDerWaalsContact O-O 3.13Å; S240-K245 WeakPolarHBondContact O-CA 3.27Å; S240-W246 PolarHBondContact N-O 2.93Å; S240-W246 PolarHBondContact O-N 2.97Å; S240-W246 VanDerWaalsContact O-N 3.1Å
241V95.2Very high97.1Very high60 Ų6032 Ų3236%0.36417%0.165SC..  trans-131.3-3.9-172.1-63.80000115.4P197 F239 K245P197-V241 HydrophobicContact CG-CG1 4.07Å; F239-V241 HydrophobicContact CB-CG1 4.17Å; V241-K245 HydrophobicContact CB-CD 4.44Å; V241-K245 HydrophobicContact CG1-CD 4.37Å; V241-K245 PolarHBondContact O-NZ 3Å
242T93.2Very high97.1Very high48 Ų4828 Ų2829%0.29415%0.146SC..SBendtrans-74.3-41.3-176.247.70000112.8H283 P284 M286 N287T242-H283 WeakPolarHBondContact CG2-O 3.38Å; T242-P284 WeakPolarHBondContact CG2-O 3.31Å; T242-M286 PolarHBondContact OG1-O 2.51Å; T242-N287 VanDerWaalsContact CB-OD1 3.26Å; T242-N287 WeakPolarHBondContact CB-OD1 3.29Å; T242-N287 PolarHBondContact OG1-OD1 3.05Å
243G88.6Confident97.1Very high28 Ų2824.1 Ų24.129%0.28913%0.132SC..SBendtrans-108.3-118.5171.200000110.4N287G243-N287 WeakPolarHBondContact CA-OD1 3.47Å; G243-N287 PolarHBondContact N-OD1 3.32Å
244G90.1Very high97.1Very high24 Ų2423.1 Ų23.125%0.24713%0.131CC..SBendtrans-60.7163.3168.500000113.4S240 W246S240-G244 VanDerWaalsContact O-O 3.13Å; G244-W246 PolarHBondContact O-N 2.84Å
245K95.2Very high97.1Very high117 Ų11723.3 Ų23.351%0.50913%0.133SC..  trans-94.298.7-179.7-56.1-53.4179.2-166.70109.6S240 V241 L261S240-K245 WeakPolarHBondContact O-CA 3.27Å; V241-K245 HydrophobicContact CB-CD 4.44Å; V241-K245 HydrophobicContact CG1-CD 4.37Å; V241-K245 PolarHBondContact O-NZ 3Å; K245-L261 HydrophobicContact CB-CB 4.23Å; K245-L261 WeakPolarHBondContact O-CB 3.23Å; K245-L261 PolarHBondContact O-N 3.01Å; K245-L261 VanDerWaalsContact O-N 3.09Å
246W97.6Very high97.1Very high10 Ų1023.4 Ų23.44%0.03813%0.133CC..EExtended strand (participates in β ladder)trans-116.3148.2-175.1-38.3121.8000112E4 P6 S240 G244 V248 W259 N260 V267E4-W246 WeakPolarHBondContact O-CZ2 3.22Å; P6-W246 HydrophobicContact CB-CZ2 4.37Å; P6-W246 HydrophobicContact CG-CD2 4.38Å; P6-W246 HydrophobicContact CG-CZ2 4.14Å; S240-W246 PolarHBondContact N-O 2.93Å; S240-W246 PolarHBondContact O-N 2.97Å; S240-W246 VanDerWaalsContact O-N 3.1Å; G244-W246 PolarHBondContact O-N 2.84Å; W246-V248 HydrophobicContact CB-CG2 4.42Å; W246-W259 CarbonylContact C-O 3.55Å; W246-W259 WeakPolarHBondContact CA-O 3.33Å; W246-N260 HydrophobicContact CE3-CB 4.34Å; W246-N260 HydrophobicContact CZ3-CB 3.96Å; W246-V267 HydrophobicContact CD2-CG2 4.4Å; W246-V267 HydrophobicContact CE3-CG2 3.92Å; W246-V267 HydrophobicContact CZ3-CG1 4.12Å; W246-V267 HydrophobicContact CZ3-CG2 4.12Å
247I98.7Very high97.1Very high0 Ų022.9 Ų22.90%013%0.131CC..EExtended strand (participates in β ladder)trans-91.7133.9157.1-57.7-55.4000107.3L203 L211 Y225 N238 F239 L258 W259 L261L203-I247 HydrophobicContact CD1-CD1 4.38Å; L203-I247 HydrophobicContact CD1-CG2 4.37Å; L203-I247 HydrophobicContact CD2-CD1 4.22Å; L203-I247 HydrophobicContact CD2-CG2 3.95Å; L211-I247 HydrophobicContact CD1-CG2 4.16Å; Y225-I247 HydrophobicContact CD1-CG1 4.46Å; Y225-I247 HydrophobicContact CD2-CG1 4.34Å; Y225-I247 HydrophobicContact CE1-CG1 3.93Å; Y225-I247 HydrophobicContact CE2-CG1 3.8Å; N238-I247 CarbonylContact O-C 3.54Å; N238-I247 WeakPolarHBondContact O-CA 3.36Å; F239-I247 HydrophobicContact CD1-CD1 3.55Å; F239-I247 HydrophobicContact CE1-CD1 3.63Å; F239-I247 HydrophobicContact CG-CD1 4.34Å; F239-I247 HydrophobicContact CZ-CD1 4.47Å; I247-L258 CarbonylContact O-C 3.45Å; I247-L258 WeakPolarHBondContact O-CA 3.36Å; I247-W259 HydrophobicContact CB-CB 4.41Å; I247-W259 HydrophobicContact CB-CE3 4.31Å; I247-W259 HydrophobicContact CG2-CE3 4.16Å; I247-W259 PolarHBondContact N-O 2.97Å; I247-W259 PolarHBondContact O-N 2.83Å; I247-L261 HydrophobicContact CD1-CD1 3.95Å; I247-L261 HydrophobicContact CD1-CG 4.37Å
248V98.8Very high97.1Very high0 Ų022.9 Ų22.90%013%0.131CC..EExtended strand (participates in β ladder)trans-123.4131.8179.3-173.60000108.6A237 N238 W246 I256 Y257 L258 I289A237-V248 CarbonylContact C-O 3.56Å; A237-V248 VanDerWaalsContact CA-O 3.28Å; A237-V248 WeakPolarHBondContact CA-O 3.26Å; N238-V248 HydrophobicContact CB-CB 4.36Å; N238-V248 PolarHBondContact N-O 2.99Å; N238-V248 PolarHBondContact O-N 3.04Å; W246-V248 HydrophobicContact CB-CG2 4.42Å; V248-I256 HydrophobicContact CG1-CG2 3.79Å; V248-Y257 WeakPolarHBondContact CA-O 3.42Å; V248-L258 HydrophobicContact CG2-CG 4.19Å; V248-I289 HydrophobicContact CG1-CD1 3.91Å; V248-I289 HydrophobicContact CG1-CG1 4.47Å; V248-I289 HydrophobicContact CG1-CG2 4.29Å; V248-I289 HydrophobicContact CG2-CD1 4.08Å
249S98.9Very high97.1Very high1 Ų122.2 Ų22.21%0.00713%0.127CC..EExtended strand (participates in β ladder)trans-145.3150.4174.3-171.50000111I256 Y257S249-I256 WeakPolarHBondContact O-CA 3.34Å; S249-Y257 PolarHBondContact N-O 2.86Å; S249-Y257 PolarHBondContact O-N 2.79Å
250G98.9Very high97.1Very high0 Ų022.2 Ų22.20%013%0.128CC..EExtended strand (participates in β ladder)trans-72.5179.2161.800000111.4C255 V277G250-C255 CarbonylContact C-O 3.48Å; G250-V277 WeakPolarHBondContact CA-O 3.37Å
251S98.9Very high97.1Very high0 Ų024.3 Ų24.30%014%0.138CC..  trans-155.5157.3177.4-172.50000111.8K229 D253 N254 C255 V277K229-S251 WeakPolarHBondContact CA-OG 3.46Å; K229-S251 PolarHBondContact N-OG 2.58Å; K229-S251 PolarHBondContact O-OG 3.25Å; S251-D253 WeakPolarHBondContact CB-OD1 3.48Å; S251-D253 PolarHBondContact O-N 3.45Å; S251-D253 PolarHBondContact OG-OD1 2.8Å; S251-D253 VanDerWaalsContact OG-OD1 3.09Å; S251-N254 PolarHBondContact O-N 3.32Å; S251-C255 PolarHBondContact N-O 3.1Å; S251-V277 PolarHBondContact N-O 3.35Å; S251-V277 PolarHBondContact O-N 3.01Å
252E98.9Very high97.1Very high29 Ų2927.3 Ų27.314%0.13615%0.148CC..THydrogen-bonded Turntrans-72.6-6.9175.4-60.3177.1-177.100113.8K229 N230 E231 K232 Y233 I235 N254 V276K229-E252 HydrophobicContact CB-CB 4.24Å; K229-E252 HydrophobicContact CD-CB 4.22Å; K229-E252 HydrophobicContact CG-CB 4.05Å; K229-E252 PolarHBondContact O-N 2.88Å; N230-E252 WeakPolarHBondContact CA-OE1 3.37Å; N230-E252 PolarHBondContact ND2-OE1 3.5Å; E231-E252 VanDerWaalsContact N-CD 3.27Å; E231-E252 PolarHBondContact N-OE1 3.39Å; E231-E252 PolarHBondContact N-OE2 2.85Å; E231-E252 VanDerWaalsContact N-OE2 3.13Å; K232-E252 PolarHBondContact N-OE1 2.78Å; Y233-E252 HydrophobicContact CD2-CG 3.98Å; Y233-E252 PolarHBondContact N-OE1 2.83Å; I235-E252 HydrophobicContact CD1-CG 3.92Å; E252-N254 VanDerWaalsContact C-N 3.26Å; E252-V276 HydrophobicContact CB-CG1 4.47Å; E252-V276 HydrophobicContact CB-CG2 4.26Å; E252-V276 HydrophobicContact CG-CG1 4.06Å; E252-V276 HydrophobicContact CG-CG2 4.44Å
253D98.7Very high97.3Very high51 Ų5128.1 Ų28.127%0.27315%0.153SC..THydrogen-bonded Turntrans-9320.5171.679.8-19.5000112.9S251 C255 Y257 K269S251-D253 WeakPolarHBondContact CB-OD1 3.48Å; S251-D253 PolarHBondContact O-N 3.45Å; S251-D253 PolarHBondContact OG-OD1 2.8Å; S251-D253 VanDerWaalsContact OG-OD1 3.09Å; D253-C255 PolarHBondContact O-N 3.35Å; D253-C255 PolarHBondContact O-SG 3.31Å; D253-C255 VanDerWaalsContact O-SG 3.4Å; D253-C255 WeakPolarHBondContact OD1-CB 3.46Å; D253-C255 PolarHBondContact OD1-N 2.79Å; D253-Y257 PolarHBondContact OD2-OH 3.33Å; D253-K269 IonicContact OD2-NZ 3.27Å; D253-K269 PolarHBondContact OD2-NZ 3.37Å
254N98.7Very high97.8Very high49 Ų4931.6 Ų31.626%0.26216%0.161SC..SBendtrans66.813.6177.3-46.9-12.7000114.7S251 E252 N274 D275 V276 V277S251-N254 PolarHBondContact O-N 3.32Å; E252-N254 VanDerWaalsContact C-N 3.26Å; N254-N274 PolarHBondContact ND2-O 2.79Å; N254-D275 WeakPolarHBondContact CA-O 3.49Å; N254-D275 WeakPolarHBondContact CB-O 3.24Å; N254-D275 VanDerWaalsContact CG-C 3.43Å; N254-D275 WeakPolarHBondContact OD1-CA 3.34Å; N254-D275 PolarHBondContact OD1-O 3.19Å; N254-V276 PolarHBondContact OD1-N 3.19Å; N254-V276 VanDerWaalsContact OD1-N 3.16Å; N254-V277 WeakPolarHBondContact O-CG2 3.44Å
255C98.8Very high98.1Very high13 Ų1336.5 Ų36.59%0.08818%0.177CC..  trans-111.2163.7-178.3-61.70000113G250 S251 D253 Y257 K269 L270G250-C255 CarbonylContact C-O 3.48Å; S251-C255 PolarHBondContact N-O 3.1Å; D253-C255 PolarHBondContact O-N 3.35Å; D253-C255 PolarHBondContact O-SG 3.31Å; D253-C255 VanDerWaalsContact O-SG 3.4Å; D253-C255 WeakPolarHBondContact OD1-CB 3.46Å; D253-C255 PolarHBondContact OD1-N 2.79Å; C255-Y257 HydrophobicContact CB-CD2 4.29Å; C255-Y257 HydrophobicContact CB-CE2 3.92Å; C255-K269 HydrophobicContact CB-CD 4.31Å; C255-K269 HydrophobicContact CB-CG 3.96Å; C255-K269 WeakPolarHBondContact SG-CE 3.16Å; C255-L270 WeakPolarHBondContact CA-O 3.23Å; C255-L270 WeakPolarHBondContact CB-O 3.33Å
256I98.8Very high98.3Very high1 Ų134.6 Ų34.61%0.00517%0.172CC..EExtended strand (participates in β ladder)trans-108132.5167.4-54.2148.7000107.5V248 S249 L258 K269 L270 V277 T280 S291 W303V248-I256 HydrophobicContact CG1-CG2 3.79Å; S249-I256 WeakPolarHBondContact O-CA 3.34Å; I256-L258 HydrophobicContact CG2-CD1 4.14Å; I256-K269 CarbonylContact O-C 3.56Å; I256-K269 WeakPolarHBondContact O-CA 3.27Å; I256-L270 HydrophobicContact CB-CB 4.08Å; I256-L270 HydrophobicContact CB-CD1 4.27Å; I256-L270 HydrophobicContact CB-CG 4.4Å; I256-L270 HydrophobicContact CD1-CB 4.21Å; I256-L270 HydrophobicContact CD1-CD1 4.18Å; I256-L270 HydrophobicContact CG2-CD1 4.36Å; I256-L270 PolarHBondContact N-O 3.41Å; I256-L270 PolarHBondContact O-N 3.29Å; I256-V277 HydrophobicContact CG1-CG1 3.92Å; I256-V277 HydrophobicContact CG1-CG2 4.39Å; I256-T280 HydrophobicContact CG1-CG2 4.28Å; I256-T280 HydrophobicContact CG2-CG2 4.04Å; I256-S291 VanDerWaalsContact CD1-CB 3.46Å; I256-S291 WeakPolarHBondContact CD1-OG 3.19Å; I256-W303 HydrophobicContact CD1-CD2 4.21Å; I256-W303 HydrophobicContact CD1-CZ2 3.58Å
257Y98.8Very high98.3Very high15 Ų1535.5 Ų35.56%0.05918%0.178CC..EExtended strand (participates in β ladder)trans-110.5137.3-179.9-79-106000110.6G227 H228 V248 S249 D253 C255 W259 I266 K269G227-Y257 VanDerWaalsContact O-CE1 3.23Å; G227-Y257 WeakPolarHBondContact O-CE1 3.27Å; G227-Y257 VanDerWaalsContact O-CZ 3.32Å; G227-Y257 PolarHBondContact O-OH 3.48Å; H228-Y257 HydrophobicContact CB-CD1 4.23Å; H228-Y257 HydrophobicContact CB-CD2 3.73Å; H228-Y257 HydrophobicContact CB-CE1 4.31Å; H228-Y257 HydrophobicContact CB-CE2 3.85Å; H228-Y257 HydrophobicContact CB-CG 3.93Å; V248-Y257 WeakPolarHBondContact CA-O 3.42Å; S249-Y257 PolarHBondContact N-O 2.86Å; S249-Y257 PolarHBondContact O-N 2.79Å; D253-Y257 PolarHBondContact OD2-OH 3.33Å; C255-Y257 HydrophobicContact CB-CD2 4.29Å; C255-Y257 HydrophobicContact CB-CE2 3.92Å; Y257-W259 HydrophobicContact CD1-CH2 4.33Å; Y257-W259 AromaticContact CD1-CZ2 3.9Å; Y257-W259 HydrophobicContact CD1-CZ2 3.9Å; Y257-W259 AromaticContact CG-CH2 3.88Å; Y257-W259 HydrophobicContact CG-CH2 3.88Å; Y257-W259 AromaticContact CG-CZ2 3.94Å; Y257-W259 HydrophobicContact CG-CZ2 3.94Å; Y257-W259 WeakPolarHBondContact O-CZ3 3.42Å; Y257-I266 HydrophobicContact CD1-CD1 3.9Å; Y257-I266 HydrophobicContact CD1-CG1 4.19Å; Y257-I266 HydrophobicContact CD1-CG2 4.21Å; Y257-I266 HydrophobicContact CE1-CD1 3.84Å; Y257-K269 HydrophobicContact CE1-CD 4.13Å; Y257-K269 HydrophobicContact CE2-CD 4.25Å; Y257-K269 HydrophobicContact CE2-CG 4.42Å; Y257-K269 PolarHBondContact OH-NZ 2.99Å
258L98.5Very high98.2Very high0 Ų037.2 Ų37.20%019%0.186CC..EExtended strand (participates in β ladder)trans-118.6126.8172.7-71.478.5000108.7P6 Y8 I247 V248 I256 I266 V267 Q268 L270 I289P6-L258 HydrophobicContact CB-CD2 4.43Å; P6-L258 HydrophobicContact CG-CD2 4.01Å; Y8-L258 HydrophobicContact CD2-CD2 3.41Å; Y8-L258 VanDerWaalsContact CD2-CD2 3.41Å; Y8-L258 HydrophobicContact CE2-CD2 3.59Å; Y8-L258 HydrophobicContact CG-CD2 4.41Å; I247-L258 CarbonylContact O-C 3.45Å; I247-L258 WeakPolarHBondContact O-CA 3.36Å; V248-L258 HydrophobicContact CG2-CG 4.19Å; I256-L258 HydrophobicContact CG2-CD1 4.14Å; L258-I266 CarbonylContact O-C 3.58Å; L258-I266 WeakPolarHBondContact O-CA 3.19Å; L258-V267 HydrophobicContact CB-CG2 3.91Å; L258-V267 WeakPolarHBondContact O-CG2 3.17Å; L258-V267 PolarHBondContact O-N 3.29Å; L258-Q268 HydrophobicContact CB-CB 4.17Å; L258-Q268 HydrophobicContact CD1-CB 4.42Å; L258-Q268 PolarHBondContact N-O 3.44Å; L258-Q268 PolarHBondContact O-N 3.38Å; L258-L270 HydrophobicContact CD1-CD1 3.93Å; L258-L270 HydrophobicContact CD1-CG 4.02Å; L258-I289 HydrophobicContact CD1-CD1 4.32Å; L258-I289 HydrophobicContact CD2-CD1 3.97Å; L258-I289 HydrophobicContact CG-CD1 4.36Å
259W98.6Very high98.2Very high0 Ų041.9 Ų41.90%021%0.206CC..EExtended strand (participates in β ladder)trans-115.4145.5174.6-60.6-99.4000111.5L211 Y225 G226 H228 W246 I247 Y257 L261 E265 I266L211-W259 HydrophobicContact CD1-CH2 4Å; L211-W259 HydrophobicContact CD1-CZ3 3.88Å; Y225-W259 HydrophobicContact CD1-CB 3.71Å; Y225-W259 AromaticContact CD1-CG 3.99Å; Y225-W259 HydrophobicContact CD1-CG 3.99Å; Y225-W259 HydrophobicContact CE1-CB 4.32Å; Y225-W259 HydrophobicContact CG-CB 4.47Å; Y225-W259 HydrophobicContact CG-CG 4.38Å; G226-W259 PolarHBondContact O-NE1 2.83Å; H228-W259 HydrophobicContact CB-CH2 3.89Å; H228-W259 HydrophobicContact CB-CZ2 3.88Å; H228-W259 AromaticContact CG-CH2 3.77Å; H228-W259 AromaticContact CG-CZ2 3.89Å; H228-W259 AromaticContact ND1-CH2 3.67Å; H228-W259 AromaticContact ND1-CZ2 3.51Å; W246-W259 CarbonylContact C-O 3.55Å; W246-W259 WeakPolarHBondContact CA-O 3.33Å; I247-W259 HydrophobicContact CB-CB 4.41Å; I247-W259 HydrophobicContact CB-CE3 4.31Å; I247-W259 HydrophobicContact CG2-CE3 4.16Å; I247-W259 PolarHBondContact N-O 2.97Å; I247-W259 PolarHBondContact O-N 2.83Å; Y257-W259 HydrophobicContact CD1-CH2 4.33Å; Y257-W259 AromaticContact CD1-CZ2 3.9Å; Y257-W259 HydrophobicContact CD1-CZ2 3.9Å; Y257-W259 AromaticContact CG-CH2 3.88Å; Y257-W259 HydrophobicContact CG-CH2 3.88Å; Y257-W259 AromaticContact CG-CZ2 3.94Å; Y257-W259 HydrophobicContact CG-CZ2 3.94Å; Y257-W259 WeakPolarHBondContact O-CZ3 3.42Å; W259-L261 PolarHBondContact O-N 3.21Å; W259-E265 CarbonylContact C-O 3.31Å; W259-E265 WeakPolarHBondContact CA-O 3.43Å; W259-I266 VanDerWaalsContact CD1-CG1 3.48Å; W259-I266 HydrophobicContact CG-CG1 4.38Å
260N97.6Very high98.2Very high18 Ų1842.2 Ų42.210%0.09621%0.208CC..EExtended strand (participates in β ladder)trans-63.5121.8163-172.6-59.8000109.8W246 Q262 T263 K264 E265 V267W246-N260 HydrophobicContact CE3-CB 4.34Å; W246-N260 HydrophobicContact CZ3-CB 3.96Å; N260-Q262 PolarHBondContact O-N 3.14Å; N260-Q262 VanDerWaalsContact O-N 3.16Å; N260-Q262 WeakPolarHBondContact OD1-CA 3.43Å; N260-Q262 PolarHBondContact OD1-N 3.09Å; N260-T263 VanDerWaalsContact CB-OG1 3.22Å; N260-T263 WeakPolarHBondContact CB-OG1 3.34Å; N260-T263 PolarHBondContact OD1-N 3.23Å; N260-K264 VanDerWaalsContact O-CA 3.22Å; N260-K264 WeakPolarHBondContact O-CA 3.38Å; N260-K264 PolarHBondContact O-N 2.56Å; N260-E265 PolarHBondContact N-O 2.91Å; N260-V267 HydrophobicContact CB-CG1 3.84Å
261L97.4Very high98.1Very high46 Ų4646.5 Ų46.524%0.24124%0.238CC..THydrogen-bonded Turntrans-59.2-30.3-177.5-177.4148.2000112.8Y225 F239 K245 I247 W259Y225-L261 PolarHBondContact OH-O 3.15Å; F239-L261 HydrophobicContact CD1-CD1 3.83Å; F239-L261 HydrophobicContact CE1-CD1 4.06Å; K245-L261 HydrophobicContact CB-CB 4.23Å; K245-L261 WeakPolarHBondContact O-CB 3.23Å; K245-L261 PolarHBondContact O-N 3.01Å; K245-L261 VanDerWaalsContact O-N 3.09Å; I247-L261 HydrophobicContact CD1-CD1 3.95Å; I247-L261 HydrophobicContact CD1-CG 4.37Å; W259-L261 PolarHBondContact O-N 3.21Å
262Q96.4Very high98.1Very high123 Ų12348.1 Ų48.158%0.57526%0.255SS*.THydrogen-bonded Turntrans-95.3-47.6-176.5-171.766.1-34.400113.2K223 N260K223-Q262 VanDerWaalsContact CE-OE1 3.28Å; K223-Q262 PolarHBondContact NZ-O 3.29Å; N260-Q262 PolarHBondContact O-N 3.14Å; N260-Q262 VanDerWaalsContact O-N 3.16Å; N260-Q262 WeakPolarHBondContact OD1-CA 3.43Å; N260-Q262 PolarHBondContact OD1-N 3.09Å
263T97.3Very high98.1Very high65 Ų6547.2 Ų47.240%0.39925%0.251SS..THydrogen-bonded Turntrans-80.4-21.6-178.173.20000112.5N260 E265N260-T263 VanDerWaalsContact CB-OG1 3.22Å; N260-T263 WeakPolarHBondContact CB-OG1 3.34Å; N260-T263 PolarHBondContact OD1-N 3.23Å; T263-E265 PolarHBondContact O-N 3Å; T263-E265 PolarHBondContact OG1-N 2.75Å; T263-E265 PolarHBondContact OG1-OE2 2.77Å
264K98Very high98.1Very high102 Ų10250.9 Ų50.944%0.44327%0.27SS..  trans69.65.8-176.3-44.1160-71.6168.20114.2K223 I224 Y225 N260K223-K264 HydrophobicContact CB-CD 4.27Å; K223-K264 HydrophobicContact CB-CG 4.21Å; K223-K264 HydrophobicContact CD-CD 3.95Å; K223-K264 HydrophobicContact CD-CG 3.97Å; I224-K264 WeakPolarHBondContact O-CD 3.49Å; Y225-K264 HydrophobicContact CD1-CB 3.86Å; Y225-K264 HydrophobicContact CD1-CG 4.19Å; Y225-K264 HydrophobicContact CE1-CB 4.07Å; Y225-K264 HydrophobicContact CE1-CG 3.98Å; N260-K264 VanDerWaalsContact O-CA 3.22Å; N260-K264 WeakPolarHBondContact O-CA 3.38Å; N260-K264 PolarHBondContact O-N 2.56Å
265E97.8Very high98.1Very high127 Ų12750.5 Ų50.559%0.59327%0.268SS*.  trans-73.9142.4178.8-66.3165.6152.700110.2W259 N260 T263 V267W259-E265 CarbonylContact C-O 3.31Å; W259-E265 WeakPolarHBondContact CA-O 3.43Å; N260-E265 PolarHBondContact N-O 2.91Å; T263-E265 PolarHBondContact O-N 3Å; T263-E265 PolarHBondContact OG1-N 2.75Å; T263-E265 PolarHBondContact OG1-OE2 2.77Å; E265-V267 PolarHBondContact O-N 3.15Å
266I98.1Very high98.1Very high77 Ų7750.4 Ų50.440%0.39527%0.267SS..EExtended strand (participates in β ladder)trans-67.1116.5168.2-64164.2000107Y257 L258 W259Y257-I266 HydrophobicContact CD1-CD1 3.9Å; Y257-I266 HydrophobicContact CD1-CG1 4.19Å; Y257-I266 HydrophobicContact CD1-CG2 4.21Å; Y257-I266 HydrophobicContact CE1-CD1 3.84Å; L258-I266 CarbonylContact O-C 3.58Å; L258-I266 WeakPolarHBondContact O-CA 3.19Å; W259-I266 VanDerWaalsContact CD1-CG1 3.48Å; W259-I266 HydrophobicContact CG-CG1 4.38Å
267V97.3Very high98.1Very high28 Ų2850.3 Ų50.317%0.1727%0.267CS..EExtended strand (participates in β ladder)trans-97.1-24.1179.6-660000111.9V5 P6 W246 L258 N260 E265V5-V267 HydrophobicContact CG1-CB 4.33Å; V5-V267 VanDerWaalsContact CG1-O 3.25Å; V5-V267 WeakPolarHBondContact CG1-O 3.15Å; P6-V267 HydrophobicContact CG-CB 4.39Å; P6-V267 HydrophobicContact CG-CG2 3.7Å; W246-V267 HydrophobicContact CD2-CG2 4.4Å; W246-V267 HydrophobicContact CE3-CG2 3.92Å; W246-V267 HydrophobicContact CZ3-CG1 4.12Å; W246-V267 HydrophobicContact CZ3-CG2 4.12Å; L258-V267 HydrophobicContact CB-CG2 3.91Å; L258-V267 WeakPolarHBondContact O-CG2 3.17Å; L258-V267 PolarHBondContact O-N 3.29Å; N260-V267 HydrophobicContact CB-CG1 3.84Å; E265-V267 PolarHBondContact O-N 3.15Å
268Q97.8Very high98.1Very high36 Ų3650.7 Ų50.717%0.16827%0.269CS..EExtended strand (participates in β ladder)trans-158143.9175.8-154.9177.82.400111.1P6 Y8 L258 L270P6-Q268 HydrophobicContact CG-CB 4.33Å; P6-Q268 PolarHBondContact O-OE1 2.84Å; P6-Q268 VanDerWaalsContact O-OE1 3.14Å; Y8-Q268 VanDerWaalsContact N-NE2 3.15Å; Y8-Q268 PolarHBondContact O-NE2 2.9Å; L258-Q268 HydrophobicContact CB-CB 4.17Å; L258-Q268 HydrophobicContact CD1-CB 4.42Å; L258-Q268 PolarHBondContact N-O 3.44Å; L258-Q268 PolarHBondContact O-N 3.38Å; Q268-L270 HydrophobicContact CG-CD2 3.92Å
269K98.3Very high98.1Very high98 Ų9850.7 Ų50.743%0.42627%0.269SS..EExtended strand (participates in β ladder)trans-122121.8169.8-179.5174.3178.7162.60108.3D253 C255 I256 Y257D253-K269 IonicContact OD2-NZ 3.27Å; D253-K269 PolarHBondContact OD2-NZ 3.37Å; C255-K269 HydrophobicContact CB-CD 4.31Å; C255-K269 HydrophobicContact CB-CG 3.96Å; C255-K269 WeakPolarHBondContact SG-CE 3.16Å; I256-K269 CarbonylContact O-C 3.56Å; I256-K269 WeakPolarHBondContact O-CA 3.27Å; Y257-K269 HydrophobicContact CE1-CD 4.13Å; Y257-K269 HydrophobicContact CE2-CD 4.25Å; Y257-K269 HydrophobicContact CE2-CG 4.42Å; Y257-K269 PolarHBondContact OH-NZ 2.99Å
270L98.5Very high98.1Very high8 Ų850.7 Ų50.74%0.04227%0.27CS..EExtended strand (participates in β ladder)trans-101.4125.3179.8-47.5176.2000109.4Y8 C255 I256 L258 Q268 W303Y8-L270 WeakPolarHBondContact O-CD2 3.36Å; C255-L270 WeakPolarHBondContact CA-O 3.23Å; C255-L270 WeakPolarHBondContact CB-O 3.33Å; I256-L270 HydrophobicContact CB-CB 4.08Å; I256-L270 HydrophobicContact CB-CD1 4.27Å; I256-L270 HydrophobicContact CB-CG 4.4Å; I256-L270 HydrophobicContact CD1-CB 4.21Å; I256-L270 HydrophobicContact CD1-CD1 4.18Å; I256-L270 HydrophobicContact CG2-CD1 4.36Å; I256-L270 PolarHBondContact N-O 3.41Å; I256-L270 PolarHBondContact O-N 3.29Å; L258-L270 HydrophobicContact CD1-CD1 3.93Å; L258-L270 HydrophobicContact CD1-CG 4.02Å; Q268-L270 HydrophobicContact CG-CD2 3.92Å; L270-W303 HydrophobicContact CB-CD2 4.43Å; L270-W303 HydrophobicContact CB-CE3 4.03Å; L270-W303 HydrophobicContact CB-CH2 4.14Å; L270-W303 HydrophobicContact CB-CZ3 3.88Å; L270-W303 HydrophobicContact CD1-CB 4.15Å; L270-W303 HydrophobicContact CD1-CD2 3.81Å; L270-W303 HydrophobicContact CD1-CE3 3.91Å; L270-W303 HydrophobicContact CD1-CG 3.9Å; L270-W303 HydrophobicContact CD2-CE3 4.46Å; L270-W303 HydrophobicContact CG-CE3 4.36Å
271S97.8Very high98.2Very high90 Ų9050.1 Ų50.163%0.62927%0.267SS*.  trans-111.8149.2176.155.50000110.5W303S271-W303 VanDerWaalsContact O-CH2 3.32Å; S271-W303 WeakPolarHBondContact O-CH2 3.46Å
272G97.8Very high98.2Very high34 Ų3449.2 Ų49.235%0.35127%0.265SS..  trans152.7-12.6175.600000115.1K301G272-K301 WeakPolarHBondContact O-CE 3.23Å; G272-K301 PolarHBondContact O-NZ 3.21Å; G272-K301 VanDerWaalsContact O-NZ 3.1Å
273H98.7Very high98.3Very high10 Ų1043.5 Ų43.55%0.04624%0.238CC..  trans-83.6153.7166.5-79.1-68.8000111.1V277 S291 S293 D297 T299H273-V277 HydrophobicContact CB-CG2 3.87Å; H273-S291 PolarHBondContact NE2-OG 2.83Å; H273-S293 VanDerWaalsContact ND1-CB 3.32Å; H273-S293 WeakPolarHBondContact ND1-CB 3.33Å; H273-D297 WeakPolarHBondContact CA-OD2 3.49Å; H273-D297 WeakPolarHBondContact CB-OD2 3.19Å; H273-D297 IonicContact CE1-OD1 2.66Å; H273-D297 IonicContact CG-OD2 2.79Å; H273-D297 IonicContact ND1-OD1 3.99Å; H273-D297 PolarHBondContact ND1-OD1 3.11Å; H273-D297 IonicContact ND1-OD2 3.68Å; H273-D297 PolarHBondContact ND1-OD2 2.83Å; H273-T299 PolarHBondContact CE1-O 2.9Å
274N98.5Very high98.3Very high129 Ų12942.7 Ų42.769%0.6923%0.234SC*.SBendtrans-107.40.6-178-64.6-43.7000113.6N254 D297N254-N274 PolarHBondContact ND2-O 2.79Å; N274-D297 HydrophobicContact CB-CB 4.38Å; N274-D297 PolarHBondContact N-OD2 3.41Å
275D98.7Very high98.2Very high41 Ų4142.6 Ų42.622%0.21924%0.235CC..SBendtrans-147.8174.6175.2-162.9-0.8000108.8N254 V277 S293 L294 E295 G296 D297N254-D275 WeakPolarHBondContact CA-O 3.49Å; N254-D275 WeakPolarHBondContact CB-O 3.24Å; N254-D275 VanDerWaalsContact CG-C 3.43Å; N254-D275 WeakPolarHBondContact OD1-CA 3.34Å; N254-D275 PolarHBondContact OD1-O 3.19Å; D275-V277 PolarHBondContact O-N 2.63Å; D275-S293 PolarHBondContact O-OG 2.62Å; D275-L294 HydrophobicContact CB-CB 4.43Å; D275-L294 VanDerWaalsContact OD2-CB 3.28Å; D275-L294 WeakPolarHBondContact OD2-CB 3.18Å; D275-E295 PolarHBondContact OD2-N 2.97Å; D275-G296 WeakPolarHBondContact OD2-CA 3.33Å; D275-G296 PolarHBondContact OD2-N 2.83Å; D275-D297 HydrophobicContact CB-CB 3.91Å
276V98.9Very high98.2Very high10 Ų1041 Ų416%0.06123%0.229CC..  trans-46.6129.2-178.3175.50000110.8Y233 I235 E252 N254 L278 S293 L294Y233-V276 HydrophobicContact CD2-CG1 4.02Å; Y233-V276 HydrophobicContact CD2-CG2 4.24Å; Y233-V276 HydrophobicContact CE2-CG1 4.49Å; Y233-V276 HydrophobicContact CE2-CG2 3.94Å; Y233-V276 HydrophobicContact CG-CG1 4.41Å; I235-V276 HydrophobicContact CD1-CG1 4.25Å; E252-V276 HydrophobicContact CB-CG1 4.47Å; E252-V276 HydrophobicContact CB-CG2 4.26Å; E252-V276 HydrophobicContact CG-CG1 4.06Å; E252-V276 HydrophobicContact CG-CG2 4.44Å; N254-V276 PolarHBondContact OD1-N 3.19Å; N254-V276 VanDerWaalsContact OD1-N 3.16Å; V276-L278 PolarHBondContact O-N 2.77Å; V276-L278 VanDerWaalsContact O-N 3.16Å; V276-S293 VanDerWaalsContact O-CA 3.27Å; V276-S293 WeakPolarHBondContact O-CA 3.37Å; V276-S293 WeakPolarHBondContact O-CB 3.29Å; V276-S293 PolarHBondContact O-OG 3.13Å; V276-L294 HydrophobicContact CB-CB 4.45Å; V276-L294 HydrophobicContact CB-CD1 3.62Å; V276-L294 HydrophobicContact CB-CG 3.9Å; V276-L294 HydrophobicContact CG1-CD1 4.04Å; V276-L294 HydrophobicContact CG1-CG 4.35Å; V276-L294 HydrophobicContact CG2-CD1 4.02Å; V276-L294 PolarHBondContact O-N 2.83Å; V276-L294 VanDerWaalsContact O-N 3.12Å
277V98.9Very high98.2Very high0 Ų038.8 Ų38.80%022%0.218CC..EExtended strand (participates in β ladder)trans-83.393.7172.6-176.30000107.9G250 S251 N254 I256 H273 D275 T280G250-V277 WeakPolarHBondContact CA-O 3.37Å; S251-V277 PolarHBondContact N-O 3.35Å; S251-V277 PolarHBondContact O-N 3.01Å; N254-V277 WeakPolarHBondContact O-CG2 3.44Å; I256-V277 HydrophobicContact CG1-CG1 3.92Å; I256-V277 HydrophobicContact CG1-CG2 4.39Å; H273-V277 HydrophobicContact CB-CG2 3.87Å; D275-V277 PolarHBondContact O-N 2.63Å; V277-T280 HydrophobicContact CG1-CG2 4.12Å
278L98.8Very high98.2Very high22 Ų2237.9 Ų37.912%0.11521%0.211CC..EExtended strand (participates in β ladder)trans-73.1-38.1-175.2-178.265.5000112.1Y233 C234 I235 F236 V276 G292 L294Y233-L278 HydrophobicContact CD1-CD1 4.48Å; Y233-L278 HydrophobicContact CG-CD1 4.49Å; C234-L278 WeakPolarHBondContact O-CD1 3.43Å; I235-L278 WeakPolarHBondContact CA-O 3.4Å; I235-L278 HydrophobicContact CG1-CD1 4.46Å; F236-L278 PolarHBondContact N-O 2.96Å; F236-L278 VanDerWaalsContact N-O 3.11Å; V276-L278 PolarHBondContact O-N 2.77Å; V276-L278 VanDerWaalsContact O-N 3.16Å; L278-G292 PolarHBondContact N-O 2.85Å; L278-G292 VanDerWaalsContact N-O 3.09Å; L278-L294 HydrophobicContact CB-CD2 3.8Å; L278-L294 HydrophobicContact CB-CG 4.23Å; L278-L294 HydrophobicContact CD2-CD2 3.59Å; L278-L294 HydrophobicContact CG-CD2 4.16Å
279C98.8Very high98.2Very high0 Ų036.1 Ų36.10%020%0.203CC..EExtended strand (participates in β ladder)trans-132.3144-173.358.40000112.4V24 F236 S291 G292V24-C279 HydrophobicContact CG2-CB 4.31Å; F236-C279 HydrophobicContact CB-CB 4.44Å; F236-C279 HydrophobicContact CD2-CB 3.51Å; F236-C279 HydrophobicContact CE2-CB 4.03Å; F236-C279 HydrophobicContact CG-CB 4.18Å; C279-S291 CarbonylContact O-C 3.56Å; C279-S291 VanDerWaalsContact O-CA 3.26Å; C279-S291 WeakPolarHBondContact O-CA 3.37Å; C279-G292 PolarHBondContact N-O 3.33Å; C279-G292 PolarHBondContact O-N 3.19Å; C279-G292 VanDerWaalsContact SG-CA 3.55Å
280T98.9Very high98.3Very high1 Ų131.5 Ų31.51%0.00618%0.183CC..EExtended strand (participates in β ladder)trans-132155.9168.360.50000109.8F236 N238 I256 V277 A290F236-T280 PolarHBondContact O-OG1 2.96Å; N238-T280 PolarHBondContact ND2-O 3.21Å; N238-T280 PolarHBondContact ND2-OG1 3.04Å; I256-T280 HydrophobicContact CG1-CG2 4.28Å; I256-T280 HydrophobicContact CG2-CG2 4.04Å; V277-T280 HydrophobicContact CG1-CG2 4.12Å; T280-A290 CarbonylContact C-O 3.54Å; T280-A290 WeakPolarHBondContact CA-O 3.24Å
281A98.8Very high98.3Very high5 Ų531.1 Ų31.14%0.04118%0.181CC..EExtended strand (participates in β ladder)trans-144.3145.117000000110.3V24 F26 I289 A290V24-A281 HydrophobicContact CG2-CB 4.18Å; V24-A281 WeakPolarHBondContact O-CB 3.36Å; F26-A281 HydrophobicContact CD2-CB 3.95Å; F26-A281 HydrophobicContact CE2-CB 4.28Å; A281-I289 CarbonylContact O-C 3.58Å; A281-I289 VanDerWaalsContact O-CA 3.28Å; A281-I289 WeakPolarHBondContact O-CA 3.37Å; A281-A290 PolarHBondContact N-O 2.95Å; A281-A290 PolarHBondContact O-N 3.33Å
282C98.6Very high98.3Very high28 Ų2826.8 Ų26.819%0.18915%0.151CC..EExtended strand (participates in β ladder)trans-103137.9173.1-60.90000109.6
283H98.6Very high98.4Very high3 Ų325.2 Ų25.21%0.01413%0.134CC..  trans-70.1142.3178.6-176-73.5000111.1F26 G30 Y48 T242 Q285 M286 M288F26-H283 HydrophobicContact CD1-CB 4.4Å; F26-H283 AromaticContact CD1-CD2 3.69Å; F26-H283 HydrophobicContact CD2-CB 4.01Å; F26-H283 HydrophobicContact CE1-CB 4.37Å; F26-H283 AromaticContact CE1-CD2 3.83Å; F26-H283 HydrophobicContact CE2-CB 3.96Å; F26-H283 HydrophobicContact CG-CB 4.22Å; F26-H283 HydrophobicContact CZ-CB 4.15Å; G30-H283 WeakPolarHBondContact CA-NE2 3.21Å; G30-H283 PolarHBondContact O-NE2 2.89Å; Y48-H283 AromaticContact CE1-NE2 3.79Å; Y48-H283 AromaticContact CZ-NE2 3.92Å; T242-H283 WeakPolarHBondContact CG2-O 3.38Å; H283-Q285 PolarHBondContact CE1-OE1 2.81Å; H283-Q285 PolarHBondContact ND1-N 2.8Å; H283-Q285 VanDerWaalsContact ND1-N 3.12Å; H283-Q285 PolarHBondContact O-N 3.46Å; H283-M286 HydrophobicContact CB-CB 4.46Å; H283-M286 PolarHBondContact ND1-N 2.88Å; H283-M286 VanDerWaalsContact ND1-N 3.11Å; H283-M288 HydrophobicContact CB-CB 3.73Å; H283-M288 HydrophobicContact CB-CG 4.44Å; H283-M288 PolarHBondContact N-O 2.94Å
284P97.4Very high98.4Very high47 Ų4725.5 Ų25.531%0.30514%0.136SC..SBendtrans-68.8-28.3-171.715.4-21.7000114.9S27 E28 T242S27-P284 WeakPolarHBondContact O-CG 3.44Å; E28-P284 WeakPolarHBondContact O-CG 3.35Å; T242-P284 WeakPolarHBondContact CG2-O 3.31Å
285Q96.2Very high98.4Very high101 Ų10123.4 Ų23.447%0.47212%0.122SC..SBendtrans-121.4-9.2-178.3-52.983.38.600116.2E28 H283E28-Q285 PolarHBondContact O-NE2 2.9Å; H283-Q285 PolarHBondContact CE1-OE1 2.81Å; H283-Q285 PolarHBondContact ND1-N 2.8Å; H283-Q285 VanDerWaalsContact ND1-N 3.12Å; H283-Q285 PolarHBondContact O-N 3.46Å
286M97Very high98.3Very high94 Ų9424.2 Ų24.246%0.46314%0.141SC..SBendtrans-127.8153.7-170.5-60.7-63.8-7100109.3Y48 T242 H283 M288Y48-M286 HydrophobicContact CE1-CG 4.24Å; T242-M286 PolarHBondContact OG1-O 2.51Å; H283-M286 HydrophobicContact CB-CB 4.46Å; H283-M286 PolarHBondContact ND1-N 2.88Å; H283-M286 VanDerWaalsContact ND1-N 3.11Å; M286-M288 HydrophobicContact CB-CG 3.71Å; M286-M288 HydrophobicContact CB-SD 3.87Å; M286-M288 HydrophobicContact CG-SD 4.38Å; M286-M288 PolarHBondContact O-N 2.85Å
287N97.1Very high98.3Very high30 Ų3024.7 Ų24.716%0.1614%0.143CC..SBendtrans-76.370.1173.6-59.6-26.2000109.9Y8 T242 G243 T304 S305 K307Y8-N287 VanDerWaalsContact CE1-O 3.27Å; Y8-N287 WeakPolarHBondContact CE1-O 3.4Å; T242-N287 VanDerWaalsContact CB-OD1 3.26Å; T242-N287 WeakPolarHBondContact CB-OD1 3.29Å; T242-N287 PolarHBondContact OG1-OD1 3.05Å; G243-N287 WeakPolarHBondContact CA-OD1 3.47Å; G243-N287 PolarHBondContact N-OD1 3.32Å; N287-T304 WeakPolarHBondContact O-CA 3.24Å; N287-S305 PolarHBondContact O-N 2.61Å; N287-K307 PolarHBondContact ND2-O 3.38Å; N287-K307 PolarHBondContact ND2-OXT 2.55Å
288M98Very high98.3Very high8 Ų827.8 Ų27.84%0.03916%0.156CC..EExtended strand (participates in β ladder)trans-129.6138.7-179.3-52.7179.755.900110.5A47 Y48 H283 M286 I302 W303 T304A47-M288 WeakPolarHBondContact O-CE 3.15Å; Y48-M288 HydrophobicContact CD1-SD 4.44Å; H283-M288 HydrophobicContact CB-CB 3.73Å; H283-M288 HydrophobicContact CB-CG 4.44Å; H283-M288 PolarHBondContact N-O 2.94Å; M286-M288 HydrophobicContact CB-CG 3.71Å; M286-M288 HydrophobicContact CB-SD 3.87Å; M286-M288 HydrophobicContact CG-SD 4.38Å; M286-M288 PolarHBondContact O-N 2.85Å; M288-I302 HydrophobicContact CE-CG2 3.61Å; M288-W303 CarbonylContact C-O 3.44Å; M288-W303 VanDerWaalsContact CA-O 3.26Å; M288-W303 WeakPolarHBondContact CA-O 3.26Å; M288-T304 HydrophobicContact CB-CG2 4.5Å; M288-T304 HydrophobicContact CE-CG2 4.09Å; M288-T304 HydrophobicContact CG-CG2 3.89Å; M288-T304 HydrophobicContact SD-CG2 4.49Å
289I98.7Very high98.3Very high0 Ų027.8 Ų27.80%016%0.157CC..EExtended strand (participates in β ladder)trans-120.2134.8173.7-66.1165.2000107.9Y8 V248 L258 A281 I302 W303Y8-I289 HydrophobicContact CD1-CB 4.49Å; Y8-I289 HydrophobicContact CD1-CD1 3.85Å; Y8-I289 HydrophobicContact CD1-CG1 4.16Å; Y8-I289 HydrophobicContact CD2-CD1 4.01Å; Y8-I289 HydrophobicContact CE1-CB 4.29Å; Y8-I289 HydrophobicContact CE1-CD1 3.61Å; Y8-I289 HydrophobicContact CE1-CG1 3.65Å; Y8-I289 HydrophobicContact CE2-CD1 3.8Å; Y8-I289 HydrophobicContact CG-CD1 4.04Å; V248-I289 HydrophobicContact CG1-CD1 3.91Å; V248-I289 HydrophobicContact CG1-CG1 4.47Å; V248-I289 HydrophobicContact CG1-CG2 4.29Å; V248-I289 HydrophobicContact CG2-CD1 4.08Å; L258-I289 HydrophobicContact CD1-CD1 4.32Å; L258-I289 HydrophobicContact CD2-CD1 3.97Å; L258-I289 HydrophobicContact CG-CD1 4.36Å; A281-I289 CarbonylContact O-C 3.58Å; A281-I289 VanDerWaalsContact O-CA 3.28Å; A281-I289 WeakPolarHBondContact O-CA 3.37Å; I289-I302 WeakPolarHBondContact O-CA 3.3Å; I289-W303 HydrophobicContact CB-CB 4.32Å; I289-W303 PolarHBondContact N-O 3.08Å; I289-W303 PolarHBondContact O-N 3.19Å
290A98.9Very high98.3Very high0 Ų027.9 Ų27.90%016%0.158CC..EExtended strand (participates in β ladder)trans-103.4142.9163.200000109V24 F26 L33 T280 A281 K301 I302V24-A290 HydrophobicContact CG2-CB 4.1Å; F26-A290 HydrophobicContact CE2-CB 3.68Å; F26-A290 HydrophobicContact CZ-CB 3.69Å; L33-A290 HydrophobicContact CD1-CB 3.68Å; L33-A290 HydrophobicContact CD2-CB 3.86Å; L33-A290 HydrophobicContact CG-CB 4.47Å; T280-A290 CarbonylContact C-O 3.54Å; T280-A290 WeakPolarHBondContact CA-O 3.24Å; A281-A290 PolarHBondContact N-O 2.95Å; A281-A290 PolarHBondContact O-N 3.33Å; A290-K301 CarbonylContact C-O 3.56Å; A290-K301 WeakPolarHBondContact CA-O 3.36Å; A290-I302 HydrophobicContact CB-CD1 3.7Å
291S98.9Very high98.3Very high0 Ų028.7 Ų28.70%016%0.161CC..EExtended strand (participates in β ladder)trans-134.6141.1173.760.20000111.1I256 H273 C279 I300 K301 W303I256-S291 VanDerWaalsContact CD1-CB 3.46Å; I256-S291 WeakPolarHBondContact CD1-OG 3.19Å; H273-S291 PolarHBondContact NE2-OG 2.83Å; C279-S291 CarbonylContact O-C 3.56Å; C279-S291 VanDerWaalsContact O-CA 3.26Å; C279-S291 WeakPolarHBondContact O-CA 3.37Å; S291-I300 CarbonylContact O-C 3.55Å; S291-I300 WeakPolarHBondContact O-CA 3.45Å; S291-I300 VanDerWaalsContact O-CG2 3.28Å; S291-I300 WeakPolarHBondContact O-CG2 3.22Å; S291-K301 PolarHBondContact N-O 3.37Å; S291-K301 PolarHBondContact O-N 2.93Å; S291-W303 PolarHBondContact OG-NE1 2.91Å
292G98.8Very high98.3Very high0 Ų028.6 Ų28.60%016%0.16CC..EExtended strand (participates in β ladder)trans-124145.3174.800000111.2L278 C279L278-G292 PolarHBondContact N-O 2.85Å; L278-G292 VanDerWaalsContact N-O 3.09Å; C279-G292 PolarHBondContact N-O 3.33Å; C279-G292 PolarHBondContact O-N 3.19Å; C279-G292 VanDerWaalsContact SG-CA 3.55Å
293S98.8Very high98.3Very high0 Ų027.6 Ų27.60%015%0.152CC..EExtended strand (participates in β ladder)trans-123162.1-173.8-177.70000113.1V21 H273 D275 V276 D297 T299V21-S293 PolarHBondContact N-O 3.31Å; H273-S293 VanDerWaalsContact ND1-CB 3.32Å; H273-S293 WeakPolarHBondContact ND1-CB 3.33Å; D275-S293 PolarHBondContact O-OG 2.62Å; V276-S293 VanDerWaalsContact O-CA 3.27Å; V276-S293 WeakPolarHBondContact O-CA 3.37Å; V276-S293 WeakPolarHBondContact O-CB 3.29Å; V276-S293 PolarHBondContact O-OG 3.13Å; S293-D297 VanDerWaalsContact OG-CB 3.27Å; S293-D297 WeakPolarHBondContact OG-CB 3.32Å; S293-T299 PolarHBondContact N-O 2.67Å
294L98.7Very high98.3Very high17 Ų1728 Ų289%0.08916%0.155CC..  trans-72-168.7-176.1-68.4-169.1000113.5A20 Y233 D275 V276 L278 G296 D297 K298A20-L294 HydrophobicContact CB-CD2 4.19Å; Y233-L294 HydrophobicContact CD1-CD1 3.88Å; Y233-L294 HydrophobicContact CD2-CD1 4.39Å; Y233-L294 HydrophobicContact CE1-CD1 3.45Å; Y233-L294 VanDerWaalsContact CE1-CD1 3.45Å; Y233-L294 HydrophobicContact CE2-CD1 4.02Å; Y233-L294 HydrophobicContact CG-CD1 4.33Å; D275-L294 HydrophobicContact CB-CB 4.43Å; D275-L294 VanDerWaalsContact OD2-CB 3.28Å; D275-L294 WeakPolarHBondContact OD2-CB 3.18Å; V276-L294 HydrophobicContact CB-CB 4.45Å; V276-L294 HydrophobicContact CB-CD1 3.62Å; V276-L294 HydrophobicContact CB-CG 3.9Å; V276-L294 HydrophobicContact CG1-CD1 4.04Å; V276-L294 HydrophobicContact CG1-CG 4.35Å; V276-L294 HydrophobicContact CG2-CD1 4.02Å; V276-L294 PolarHBondContact O-N 2.83Å; V276-L294 VanDerWaalsContact O-N 3.12Å; L278-L294 HydrophobicContact CB-CD2 3.8Å; L278-L294 HydrophobicContact CB-CG 4.23Å; L278-L294 HydrophobicContact CD2-CD2 3.59Å; L278-L294 HydrophobicContact CG-CD2 4.16Å; L294-G296 VanDerWaalsContact C-N 3.29Å; L294-G296 PolarHBondContact O-N 3.13Å; L294-D297 PolarHBondContact O-N 2.77Å; L294-D297 VanDerWaalsContact O-N 3.08Å; L294-K298 PolarHBondContact O-N 3.19Å
295E98.2Very high98.2Very high84 Ų8426.4 Ų26.439%0.39315%0.145SC..THydrogen-bonded Turntrans-61.8-29.2-166.1-16965.5-150.600113.9K19 A20 D275 D297 K298K19-E295 WeakPolarHBondContact CA-OE2 3.41Å; K19-E295 VanDerWaalsContact CB-OE2 3.32Å; K19-E295 WeakPolarHBondContact CB-OE2 3.37Å; A20-E295 HydrophobicContact CB-CB 4.28Å; A20-E295 PolarHBondContact N-OE2 2.75Å; D275-E295 PolarHBondContact OD2-N 2.97Å; E295-D297 PolarHBondContact O-N 3.09Å; E295-K298 WeakPolarHBondContact O-CE 3.36Å; E295-K298 VanDerWaalsContact O-CG 3.28Å; E295-K298 WeakPolarHBondContact O-CG 3.46Å; E295-K298 WeakPolarHBondContact OE1-CE 3.09Å; E295-K298 IonicContact OE1-NZ 4Å; E295-K298 PolarHBondContact OE1-NZ 2.62Å
296G97.9Very high97.8Very high59 Ų5927.6 Ų27.661%0.60815%0.154SC*.THydrogen-bonded Turntrans-71.2-15.4176.700000114.2D275 L294D275-G296 WeakPolarHBondContact OD2-CA 3.33Å; D275-G296 PolarHBondContact OD2-N 2.83Å; L294-G296 VanDerWaalsContact C-N 3.29Å; L294-G296 PolarHBondContact O-N 3.13Å
297D98.6Very high96.7Very high20 Ų2028.6 Ų28.611%0.10716%0.156CC..THydrogen-bonded Turntrans-122.6-54.1-176.2-179-56000112.3H273 N274 D275 S293 L294 E295 T299H273-D297 WeakPolarHBondContact CA-OD2 3.49Å; H273-D297 WeakPolarHBondContact CB-OD2 3.19Å; H273-D297 IonicContact CE1-OD1 2.66Å; H273-D297 IonicContact CG-OD2 2.79Å; H273-D297 IonicContact ND1-OD1 3.99Å; H273-D297 PolarHBondContact ND1-OD1 3.11Å; H273-D297 IonicContact ND1-OD2 3.68Å; H273-D297 PolarHBondContact ND1-OD2 2.83Å; N274-D297 HydrophobicContact CB-CB 4.38Å; N274-D297 PolarHBondContact N-OD2 3.41Å; D275-D297 HydrophobicContact CB-CB 3.91Å; S293-D297 VanDerWaalsContact OG-CB 3.27Å; S293-D297 WeakPolarHBondContact OG-CB 3.32Å; L294-D297 PolarHBondContact O-N 2.77Å; L294-D297 VanDerWaalsContact O-N 3.08Å; E295-D297 PolarHBondContact O-N 3.09Å; D297-T299 WeakPolarHBondContact O-CG2 3.12Å; D297-T299 PolarHBondContact O-N 3.24Å; D297-T299 VanDerWaalsContact O-N 3.09Å; D297-T299 WeakPolarHBondContact OD1-CA 3.2Å; D297-T299 WeakPolarHBondContact OD1-CB 3.48Å; D297-T299 WeakPolarHBondContact OD1-CG2 3.49Å; D297-T299 PolarHBondContact OD1-N 2.86Å; D297-T299 PolarHBondContact OD1-OG1 3.11Å
298K98.7Very high96.7Very high64 Ų6428.5 Ų28.528%0.27816%0.156SC..  trans62.55.2178.2-44.3176.1-175.9-160.60115.8T18 L294 E295T18-K298 PolarHBondContact O-NZ 2.81Å; L294-K298 PolarHBondContact O-N 3.19Å; E295-K298 WeakPolarHBondContact O-CE 3.36Å; E295-K298 VanDerWaalsContact O-CG 3.28Å; E295-K298 WeakPolarHBondContact O-CG 3.46Å; E295-K298 WeakPolarHBondContact OE1-CE 3.09Å; E295-K298 IonicContact OE1-NZ 4Å; E295-K298 PolarHBondContact OE1-NZ 2.62Å
299T98.9Very high96.6Very high22 Ų2229.6 Ų29.614%0.13516%0.162CC..  trans-93.4160.7179.875.40000111.9T13 T15 H273 S293 D297T13-T299 HydrophobicContact CG2-CG2 4.05Å; T15-T299 HydrophobicContact CG2-CG2 3.97Å; H273-T299 PolarHBondContact CE1-O 2.9Å; S293-T299 PolarHBondContact N-O 2.67Å; D297-T299 WeakPolarHBondContact O-CG2 3.12Å; D297-T299 PolarHBondContact O-N 3.24Å; D297-T299 VanDerWaalsContact O-N 3.09Å; D297-T299 WeakPolarHBondContact OD1-CA 3.2Å; D297-T299 WeakPolarHBondContact OD1-CB 3.48Å; D297-T299 WeakPolarHBondContact OD1-CG2 3.49Å; D297-T299 PolarHBondContact OD1-N 2.86Å; D297-T299 PolarHBondContact OD1-OG1 3.11Å
300I98.9Very high96.5Very high2 Ų231.2 Ų31.21%0.0117%0.171CC..EExtended strand (participates in β ladder)trans-111.9138.7164.5-56.5152.9000107.1L14 V21 V24 L33 S35 W45 S291L14-I300 HydrophobicContact CB-CB 3.96Å; L14-I300 WeakPolarHBondContact CB-O 3.38Å; L14-I300 HydrophobicContact CD1-CB 3.79Å; L14-I300 HydrophobicContact CD1-CG2 3.54Å; L14-I300 PolarHBondContact N-O 2.84Å; L14-I300 PolarHBondContact O-N 3.18Å; V21-I300 HydrophobicContact CG1-CD1 4.29Å; V21-I300 HydrophobicContact CG1-CG1 3.95Å; V21-I300 HydrophobicContact CG2-CD1 4.48Å; V21-I300 HydrophobicContact CG2-CG1 4.04Å; V24-I300 HydrophobicContact CG1-CD1 4.16Å; V24-I300 HydrophobicContact CG1-CG1 3.97Å; V24-I300 HydrophobicContact CG1-CG2 3.96Å; L33-I300 HydrophobicContact CD2-CG2 3.94Å; S35-I300 WeakPolarHBondContact OG-CD1 3.35Å; W45-I300 HydrophobicContact CZ2-CD1 4.21Å; S291-I300 CarbonylContact O-C 3.55Å; S291-I300 WeakPolarHBondContact O-CA 3.45Å; S291-I300 VanDerWaalsContact O-CG2 3.28Å; S291-I300 WeakPolarHBondContact O-CG2 3.22Å
301K98.9Very high96.4Very high19 Ų1933.1 Ų33.18%0.08318%0.181CC..EExtended strand (participates in β ladder)trans-119.1139.4177.5-70.4175.9-167.9-85.70110.7L10 F12 T13 G272 A290 S291 W303L10-K301 HydrophobicContact CD1-CB 3.64Å; L10-K301 HydrophobicContact CD1-CD 3.99Å; L10-K301 HydrophobicContact CD1-CG 3.84Å; F12-K301 WeakPolarHBondContact O-CA 3.26Å; T13-K301 HydrophobicContact CG2-CG 4.36Å; T13-K301 PolarHBondContact OG1-NZ 3.49Å; G272-K301 WeakPolarHBondContact O-CE 3.23Å; G272-K301 PolarHBondContact O-NZ 3.21Å; G272-K301 VanDerWaalsContact O-NZ 3.1Å; A290-K301 CarbonylContact C-O 3.56Å; A290-K301 WeakPolarHBondContact CA-O 3.36Å; S291-K301 PolarHBondContact N-O 3.37Å; S291-K301 PolarHBondContact O-N 2.93Å; K301-W303 HydrophobicContact CB-CZ2 3.78Å; K301-W303 HydrophobicContact CD-CH2 4.18Å; K301-W303 HydrophobicContact CD-CZ2 3.68Å; K301-W303 HydrophobicContact CG-CZ2 4.36Å
302I98.7Very high96.2Very high2 Ų235.1 Ų35.11%0.0119%0.192CC..EExtended strand (participates in β ladder)trans-108.2125.2174.4-53.6-58.7000108.5K11 F12 L14 L33 M288 I289 A290 T304K11-I302 PolarHBondContact N-O 2.85Å; F12-I302 HydrophobicContact CB-CB 4.12Å; F12-I302 HydrophobicContact CB-CG1 4.24Å; F12-I302 HydrophobicContact CD2-CB 3.98Å; F12-I302 HydrophobicContact CD2-CG1 4.3Å; F12-I302 HydrophobicContact CD2-CG2 4.14Å; F12-I302 PolarHBondContact N-O 2.78Å; F12-I302 PolarHBondContact O-N 3.48Å; L14-I302 HydrophobicContact CD1-CD1 3.71Å; L14-I302 HydrophobicContact CD1-CG1 3.63Å; L14-I302 HydrophobicContact CG-CG1 4.46Å; L33-I302 HydrophobicContact CD2-CD1 3.74Å; M288-I302 HydrophobicContact CE-CG2 3.61Å; I289-I302 WeakPolarHBondContact O-CA 3.3Å; A290-I302 HydrophobicContact CB-CD1 3.7Å; I302-T304 HydrophobicContact CG2-CG2 4.47Å
303W98.6Very high96Very high7 Ų737.5 Ų37.53%0.02721%0.205CC..EExtended strand (participates in β ladder)trans-115.7138.2-179.4-4380.2000108.7Y8 F9 L10 I256 L270 S271 M288 I289 S291 K301Y8-W303 HydrophobicContact CD1-CB 4.06Å; F9-W303 CarbonylContact O-C 3.54Å; F9-W303 WeakPolarHBondContact O-CA 3.22Å; L10-W303 HydrophobicContact CB-CE3 3.86Å; L10-W303 HydrophobicContact CB-CH2 4.44Å; L10-W303 HydrophobicContact CB-CZ3 3.76Å; L10-W303 HydrophobicContact CD1-CD2 4.27Å; L10-W303 HydrophobicContact CD1-CE3 4.25Å; L10-W303 HydrophobicContact CD1-CH2 4.26Å; L10-W303 HydrophobicContact CD1-CZ2 4.27Å; L10-W303 HydrophobicContact CD1-CZ3 4.25Å; I256-W303 HydrophobicContact CD1-CD2 4.21Å; I256-W303 HydrophobicContact CD1-CZ2 3.58Å; L270-W303 HydrophobicContact CB-CD2 4.43Å; L270-W303 HydrophobicContact CB-CE3 4.03Å; L270-W303 HydrophobicContact CB-CH2 4.14Å; L270-W303 HydrophobicContact CB-CZ3 3.88Å; L270-W303 HydrophobicContact CD1-CB 4.15Å; L270-W303 HydrophobicContact CD1-CD2 3.81Å; L270-W303 HydrophobicContact CD1-CE3 3.91Å; L270-W303 HydrophobicContact CD1-CG 3.9Å; L270-W303 HydrophobicContact CD2-CE3 4.46Å; L270-W303 HydrophobicContact CG-CE3 4.36Å; S271-W303 VanDerWaalsContact O-CH2 3.32Å; S271-W303 WeakPolarHBondContact O-CH2 3.46Å; M288-W303 CarbonylContact C-O 3.44Å; M288-W303 VanDerWaalsContact CA-O 3.26Å; M288-W303 WeakPolarHBondContact CA-O 3.26Å; I289-W303 HydrophobicContact CB-CB 4.32Å; I289-W303 PolarHBondContact N-O 3.08Å; I289-W303 PolarHBondContact O-N 3.19Å; S291-W303 PolarHBondContact OG-NE1 2.91Å; K301-W303 HydrophobicContact CB-CZ2 3.78Å; K301-W303 HydrophobicContact CD-CH2 4.18Å; K301-W303 HydrophobicContact CD-CZ2 3.68Å; K301-W303 HydrophobicContact CG-CZ2 4.36Å
304T97.7Very high95.8Very high13 Ų1340.1 Ų40.18%0.0822%0.22CC..EExtended strand (participates in β ladder)trans-128.5142.6179.756.90000110.9Y8 F9 K11 N287 M288 I302Y8-T304 CarbonylContact C-O 3.55Å; Y8-T304 VanDerWaalsContact CA-O 3.27Å; Y8-T304 WeakPolarHBondContact CA-O 3.33Å; F9-T304 WeakPolarHBondContact CD1-O 3.24Å; F9-T304 WeakPolarHBondContact CE1-O 3.34Å; F9-T304 WeakPolarHBondContact CZ-OG1 3.34Å; F9-T304 PolarHBondContact N-O 3.19Å; F9-T304 PolarHBondContact O-N 3Å; K11-T304 HydrophobicContact CB-CG2 4.02Å; K11-T304 HydrophobicContact CD-CG2 3.51Å; K11-T304 HydrophobicContact CG-CG2 4.4Å; N287-T304 WeakPolarHBondContact O-CA 3.24Å; M288-T304 HydrophobicContact CB-CG2 4.5Å; M288-T304 HydrophobicContact CE-CG2 4.09Å; M288-T304 HydrophobicContact CG-CG2 3.89Å; M288-T304 HydrophobicContact SD-CG2 4.49Å; I302-T304 HydrophobicContact CG2-CG2 4.47Å
305S96Very high95.6Very high12 Ų1241.9 Ų41.98%0.08423%0.23CC..  trans-113136.9173.4173.50000108.7N7 N287 K307N7-S305 PolarHBondContact N-OG 2.72Å; N7-S305 PolarHBondContact OD1-OG 3.41Å; N287-S305 PolarHBondContact O-N 2.61Å; S305-K307 VanDerWaalsContact C-N 3.28Å; S305-K307 PolarHBondContact OG-N 3.31Å; S305-K307 PolarHBondContact OG-O 2.77Å
306D87.4Confident95.4Very high126 Ų12638.4 Ų38.467%0.67422%0.216SC*.  trans-83.2-13.8175.1-56.8-43.4000111.7N7 F9N7-D306 PolarHBondContact OD1-N 3.49Å; N7-D306 VanDerWaalsContact OD1-N 3.11Å; F9-D306 WeakPolarHBondContact CE1-OD2 3.29Å
307K74.9Confident95.2Very high115 Ų11536.5 Ų36.550%0.518%0.181SC..  trans-1010175.4-61.1177.1173.5-132.70111.4E4 V5 N7 N287 S305E4-K307 HydrophobicContact CB-CD 4.25Å; E4-K307 WeakPolarHBondContact OE2-CD 3.33Å; E4-K307 WeakPolarHBondContact OE2-CE 3.2Å; E4-K307 IonicContact OE2-NZ 2.77Å; E4-K307 PolarHBondContact OE2-NZ 3.18Å; V5-K307 WeakPolarHBondContact O-CD 3.43Å; N7-K307 HydrophobicContact CB-CD 4.41Å; N7-K307 WeakPolarHBondContact OD1-CG 3.14Å; N7-K307 PolarHBondContact OD1-N 3.05Å; N287-K307 PolarHBondContact ND2-O 3.38Å; N287-K307 PolarHBondContact ND2-OXT 2.55Å; S305-K307 VanDerWaalsContact C-N 3.28Å; S305-K307 PolarHBondContact OG-N 3.31Å; S305-K307 PolarHBondContact OG-O 2.77Å

Retrieved 307 of 307 residues in 274.8 ms (Link to these results)

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