A0A3Q0KCW7_SCHMA Loading...

WD_REPEATS_REGION domain-containing protein

AlphaFold DB (G4VGP3), UniProt , Accession A0A3Q0KCW7, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 255 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
1M74Confident91.6Very high244 Ų244111.7 Ų111.7100%1.20262%0.623SS**  0121.50-171.2175.8-92.700105.4
2E88.8Confident92.1Very high189 Ų189106.6 Ų106.688%0.88360%0.6SS**  trans-117.8147.6-178.8-66.7179.517600107.3L4E2-L4 PolarHBondContact O-N 3.46Å
3A88.2Confident92.6Very high85 Ų85104.2 Ų104.270%0.70258%0.581SS**  trans-75.3121.9174.100000108.2
4L89.1Confident93Very high114 Ų114102.5 Ų102.560%0.59757%0.574SS**SBendtrans-69.3-48.4176.6-179.661.5000111.1E2 E44E2-L4 PolarHBondContact O-N 3.46Å; L4-E44 VanDerWaalsContact CD1-OE2 3.31Å; L4-E44 WeakPolarHBondContact CD1-OE2 3.4Å; L4-E44 HydrophobicContact CD2-CB 3.83Å; L4-E44 HydrophobicContact CD2-CG 4.2Å; L4-E44 WeakPolarHBondContact CD2-OE2 3.24Å; L4-E44 HydrophobicContact CG-CB 4.5Å
5V91.8Very high93.4Very high69 Ų69102.4 Ų102.442%0.41857%0.565SS.*  trans-142.9149.3178.863.90000109.4L7 V46V5-L7 HydrophobicContact CG1-CD2 4.32Å; V5-L7 HydrophobicContact CG2-CD2 3.96Å; V5-V46 HydrophobicContact CG1-CG2 3.83Å
6T94.2Very high93.7Very high102 Ų10297.6 Ų97.663%0.62654%0.54SS*.  trans-118.3116.7171.6-620000108.6E8T6-E8 HydrophobicContact CG2-CG 4.31Å
7L95.6Very high93.9Very high65 Ų6597.2 Ų97.234%0.3454%0.541SS..  trans-84.7116.1179.5-51-176.5000109.7V5 W38 V46V5-L7 HydrophobicContact CG1-CD2 4.32Å; V5-L7 HydrophobicContact CG2-CD2 3.96Å; L7-W38 HydrophobicContact CB-CE3 4.37Å; L7-W38 HydrophobicContact CB-CH2 3.91Å; L7-W38 HydrophobicContact CB-CZ2 4.13Å; L7-W38 HydrophobicContact CB-CZ3 4.02Å; L7-W38 HydrophobicContact CD1-CD2 3.8Å; L7-W38 HydrophobicContact CD1-CE3 4.08Å; L7-W38 HydrophobicContact CD1-CG 4.01Å; L7-W38 HydrophobicContact CD2-CE3 4.26Å; L7-W38 HydrophobicContact CD2-CZ3 4.41Å; L7-W38 HydrophobicContact CG-CE3 4.46Å; L7-V46 HydrophobicContact CD1-CG1 3.92Å; L7-V46 HydrophobicContact CD2-CB 3.56Å; L7-V46 HydrophobicContact CD2-CG1 3.36Å; L7-V46 HydrophobicContact CD2-CG2 4.01Å; L7-V46 HydrophobicContact CG-CG1 4.29Å
8E95Very high94.2Very high163 Ų16392.9 Ų92.976%0.76252%0.52SS*.  trans-107.3146.2-179.1-61.7-173.8173.800110.9T6T6-E8 HydrophobicContact CG2-CG 4.31Å
9G95.1Very high94.4Very high38 Ų3894.8 Ų94.839%0.39252%0.518SS..  trans148.7-38.4172.900000114.4T11 W36G9-T11 PolarHBondContact O-N 3.28Å; G9-W36 VanDerWaalsContact C-CZ2 3.43Å; G9-W36 WeakPolarHBondContact O-CZ2 3.46Å
10H97.4Very high94.5Very high36 Ų3690.3 Ų90.317%0.16749%0.494CS..  trans-53.8132.7171.5-86.2-69.5000110.7V14 T28 D32 S34 W36H10-V14 HydrophobicContact CB-CG2 3.74Å; H10-T28 PolarHBondContact NE2-OG1 2.8Å; H10-D32 VanDerWaalsContact CA-OD2 3.22Å; H10-D32 WeakPolarHBondContact CA-OD2 3.34Å; H10-D32 IonicContact CE1-OD1 2.85Å; H10-D32 IonicContact CE1-OD2 2.86Å; H10-D32 IonicContact CG-OD2 3.01Å; H10-D32 IonicContact ND1-OD1 3.84Å; H10-D32 PolarHBondContact ND1-OD1 2.75Å; H10-D32 IonicContact ND1-OD2 3.8Å; H10-D32 PolarHBondContact ND1-OD2 3.38Å; H10-S34 PolarHBondContact CE1-OG 3.47Å; H10-S34 VanDerWaalsContact CE1-OG 3.29Å; H10-S34 PolarHBondContact ND1-OG 2.8Å; H10-W36 AromaticContact CE1-CD1 3.13Å; H10-W36 AromaticContact CE1-CG 3.88Å; H10-W36 AromaticContact CE1-NE1 3.42Å; H10-W36 PolarHBondContact CE1-NE1 2.8Å; H10-W36 AromaticContact ND1-CD1 3.72Å; H10-W36 AromaticContact ND1-NE1 3.49Å; H10-W36 PolarHBondContact ND1-NE1 2.81Å; H10-W36 AromaticContact NE2-CD1 3.47Å; H10-W36 AromaticContact NE2-CG 3.75Å; H10-W36 AromaticContact NE2-NE1 3.96Å
11T97.9Very high94.5Very high124 Ų12490 Ų9076%0.76150%0.497SS*.SBendtrans-97.22.5-172.959.30000113.5G9 D32G9-T11 PolarHBondContact O-N 3.28Å; T11-D32 PolarHBondContact N-OD2 3.47Å; T11-D32 WeakPolarHBondContact OG1-CB 3.45Å
12S98.1Very high95.4Very high50 Ų5080.8 Ų80.835%0.3546%0.456SS..SBendtrans-154.7-172.4178.7-150.40000109V14S12-V14 PolarHBondContact O-N 3.25Å
13E98.2Very high95.7Very high76 Ų7673.3 Ų73.336%0.35543%0.43SS..  trans-54.7121.7-178.4-5494.8133.600112.5K15 G30 R31E13-K15 HydrophobicContact CB-CD 4.43Å; E13-G30 CarbonylContact O-C 3.56Å; E13-G30 WeakPolarHBondContact O-CA 3.34Å; E13-R31 HydrophobicContact CB-CB 4.37Å; E13-R31 VanDerWaalsContact CD-CD 3.46Å; E13-R31 PolarHBondContact O-N 3.23Å; E13-R31 WeakPolarHBondContact OE1-CD 3.45Å; E13-R31 IonicContact OE1-CZ 3.5Å; E13-R31 IonicContact OE1-NH1 3.22Å; E13-R31 PolarHBondContact OE1-NH1 3.37Å; E13-R31 VanDerWaalsContact OE2-CB 3.3Å; E13-R31 WeakPolarHBondContact OE2-CB 3.37Å; E13-R31 WeakPolarHBondContact OE2-CD 3.37Å; E13-R31 IonicContact OE2-NH1 3.78Å
14V98.6Very high96Very high80 Ų8073.5 Ų73.549%0.48542%0.416SS..EExtended strand (participates in β ladder)trans-73127.9164.7-173.20000108.2H10 S12H10-V14 HydrophobicContact CB-CG2 3.74Å; S12-V14 PolarHBondContact O-N 3.25Å
15K98.2Very high96.4Very high101 Ų10168.8 Ų68.844%0.43939%0.391SS..EExtended strand (participates in β ladder)trans-107.4-27.3-174.2-67.4-58-176-173.90113.5E13 C29 K60E13-K15 HydrophobicContact CB-CD 4.43Å; K15-C29 PolarHBondContact N-O 3.45Å; K15-K60 HydrophobicContact CG-CD 4.32Å
16C98.3Very high96.6Very high25 Ų2566 Ų6617%0.16937%0.374CS..EExtended strand (participates in β ladder)trans-150.7151.3-177.6-164.60000110.7T28 C29 V62C16-T28 WeakPolarHBondContact O-CA 3.42Å; C16-C29 PolarHBondContact N-O 3.5Å; C16-C29 PolarHBondContact O-N 2.84Å; C16-C29 VanDerWaalsContact O-N 3.12Å; C16-V62 HydrophobicContact CB-CG2 4.06Å
17V98.3Very high96.8Very high92 Ų9261.2 Ų61.256%0.55834%0.344SS*.EExtended strand (participates in β ladder)trans-137141.2169.458.80000107.9I26 A27 T28V17-I26 HydrophobicContact CG2-CG2 3.52Å; V17-A27 CarbonylContact C-O 3.47Å; V17-A27 VanDerWaalsContact CA-O 3.28Å; V17-A27 WeakPolarHBondContact CA-O 3.36Å; V17-T28 HydrophobicContact CB-CG2 4.12Å; V17-T28 HydrophobicContact CG2-CG2 3.89Å
18A98.1Very high97Very high19 Ų1958.6 Ų58.616%0.15733%0.331CS..EExtended strand (participates in β ladder)trans-145.1136.2176.400000110.8I26 A27 V62 W64A18-I26 WeakPolarHBondContact O-CA 3.35Å; A18-A27 PolarHBondContact N-O 2.88Å; A18-A27 PolarHBondContact O-N 2.98Å; A18-V62 HydrophobicContact CB-CG2 4.06Å; A18-W64 PolarHBondContact O-NE1 3.32Å
19W97.7Very high97.2Very high129 Ų12950.8 Ų50.849%0.48930%0.295SS..EExtended strand (participates in β ladder)trans-83.3138.2170.9-76.989.6000110.7G23 I26 F40W19-G23 VanDerWaalsContact CZ3-O 3.28Å; W19-G23 WeakPolarHBondContact CZ3-O 3.35Å; W19-I26 HydrophobicContact CD2-CD1 4.42Å; W19-I26 HydrophobicContact CD2-CG1 3.87Å; W19-I26 HydrophobicContact CE3-CD1 4.33Å; W19-I26 HydrophobicContact CE3-CG1 3.68Å; W19-I26 HydrophobicContact CH2-CD1 3.53Å; W19-I26 HydrophobicContact CH2-CG1 3.82Å; W19-I26 HydrophobicContact CZ2-CD1 3.6Å; W19-I26 HydrophobicContact CZ2-CG1 3.98Å; W19-I26 HydrophobicContact CZ3-CD1 3.9Å; W19-I26 HydrophobicContact CZ3-CG1 3.64Å; W19-F40 HydrophobicContact CH2-CB 3.93Å; W19-F40 AromaticContact CH2-CD1 3.43Å; W19-F40 HydrophobicContact CH2-CD1 3.43Å; W19-F40 VanDerWaalsContact CH2-CD1 3.43Å; W19-F40 HydrophobicContact CH2-CD2 4.12Å; W19-F40 AromaticContact CH2-CE1 3.87Å; W19-F40 HydrophobicContact CH2-CE1 3.87Å; W19-F40 HydrophobicContact CH2-CE2 4.47Å; W19-F40 AromaticContact CH2-CG 3.54Å; W19-F40 HydrophobicContact CH2-CG 3.54Å; W19-F40 HydrophobicContact CH2-CZ 4.35Å; W19-F40 HydrophobicContact CZ3-CB 3.85Å; W19-F40 AromaticContact CZ3-CD1 3.62Å; W19-F40 HydrophobicContact CZ3-CD1 3.62Å; W19-F40 HydrophobicContact CZ3-CE1 4.38Å; W19-F40 AromaticContact CZ3-CG 3.86Å; W19-F40 HydrophobicContact CZ3-CG 3.86Å
20C96.9Very high97.3Very high5 Ų549 Ų493%0.03428%0.276CS..  trans-66.7141.5162.6-175.80000108.8S22 G23 L25 W64C20-S22 PolarHBondContact O-N 3.17Å; C20-S22 PolarHBondContact SG-OG 3.04Å; C20-G23 PolarHBondContact O-N 2.96Å; C20-L25 HydrophobicContact CB-CB 3.7Å; C20-L25 WeakPolarHBondContact CB-O 3.48Å; C20-L25 PolarHBondContact N-O 3.34Å; C20-W64 HydrophobicContact CB-CD2 3.68Å; C20-W64 HydrophobicContact CB-CE3 3.88Å; C20-W64 HydrophobicContact CB-CG 4.11Å; C20-W64 HydrophobicContact CB-CH2 4.29Å; C20-W64 HydrophobicContact CB-CZ2 4.11Å; C20-W64 HydrophobicContact CB-CZ3 4.17Å
21P95Very high97.4Very high84 Ų8453 Ų5355%0.54529%0.29SS..THydrogen-bonded Turntrans-56.4-19.5174.8-27.535.7000114.8G23P21-G23 PolarHBondContact O-N 3Å
22S93.5Very high97.4Very high50 Ų5047.9 Ų47.935%0.3526%0.258SS..THydrogen-bonded Turntrans-66.1-22.7172.963.70000113.2C20 H24C20-S22 PolarHBondContact O-N 3.17Å; C20-S22 PolarHBondContact SG-OG 3.04Å; S22-H24 PolarHBondContact O-CD2 3.41Å; S22-H24 VanDerWaalsContact O-CD2 3.27Å; S22-H24 PolarHBondContact O-N 2.98Å; S22-H24 PolarHBondContact OG-N 2.84Å
23G94Very high97.4Very high32 Ų3249.4 Ų49.433%0.3326%0.258SS..SBendtrans78.91.2-174.100000114.5W19 C20 P21W19-G23 VanDerWaalsContact CZ3-O 3.28Å; W19-G23 WeakPolarHBondContact CZ3-O 3.35Å; C20-G23 PolarHBondContact O-N 2.96Å; P21-G23 PolarHBondContact O-N 3Å
24H95.3Very high97.4Very high89 Ų8945.9 Ų45.941%0.41224%0.242SC..SBendtrans-108.8-8.5-175.7-61.7-61.1000114.3S22 E39 F40 D42S22-H24 PolarHBondContact O-CD2 3.41Å; S22-H24 VanDerWaalsContact O-CD2 3.27Å; S22-H24 PolarHBondContact O-N 2.98Å; S22-H24 PolarHBondContact OG-N 2.84Å; H24-E39 CarbonylContact O-C 3.56Å; H24-E39 WeakPolarHBondContact O-CA 3.35Å; H24-F40 WeakPolarHBondContact CA-O 3.33Å; H24-F40 PolarHBondContact O-N 2.96Å; H24-D42 IonicContact CE1-OD1 3.99Å
25L96.6Very high97.4Very high16 Ų1642 Ų428%0.08422%0.219CC..EExtended strand (participates in β ladder)trans-129.3142.3-179.3-68.7169.8000111.1C20 W38 E39 W64 E69 W90C20-L25 HydrophobicContact CB-CB 3.7Å; C20-L25 WeakPolarHBondContact CB-O 3.48Å; C20-L25 PolarHBondContact N-O 3.34Å; L25-W38 CarbonylContact C-O 3.56Å; L25-W38 WeakPolarHBondContact CA-O 3.4Å; L25-E39 HydrophobicContact CD2-CB 4.35Å; L25-W64 HydrophobicContact CB-CH2 3.85Å; L25-W64 HydrophobicContact CB-CZ2 3.91Å; L25-W64 HydrophobicContact CD1-CH2 3.95Å; L25-W64 HydrophobicContact CD1-CZ3 4.32Å; L25-E69 HydrophobicContact CD1-CG 4.29Å; L25-W90 HydrophobicContact CD1-CH2 4.48Å; L25-W90 HydrophobicContact CD1-CZ2 3.77Å
26I97.3Very high97.5Very high11 Ų1138.8 Ų38.86%0.05620%0.204CC..EExtended strand (participates in β ladder)trans-125.1136.8174.1-51.1169.9000107.6V17 A18 W19 T28 L37 W38 F40V17-I26 HydrophobicContact CG2-CG2 3.52Å; A18-I26 WeakPolarHBondContact O-CA 3.35Å; W19-I26 HydrophobicContact CD2-CD1 4.42Å; W19-I26 HydrophobicContact CD2-CG1 3.87Å; W19-I26 HydrophobicContact CE3-CD1 4.33Å; W19-I26 HydrophobicContact CE3-CG1 3.68Å; W19-I26 HydrophobicContact CH2-CD1 3.53Å; W19-I26 HydrophobicContact CH2-CG1 3.82Å; W19-I26 HydrophobicContact CZ2-CD1 3.6Å; W19-I26 HydrophobicContact CZ2-CG1 3.98Å; W19-I26 HydrophobicContact CZ3-CD1 3.9Å; W19-I26 HydrophobicContact CZ3-CG1 3.64Å; I26-T28 HydrophobicContact CG2-CG2 4.43Å; I26-L37 WeakPolarHBondContact O-CA 3.35Å; I26-W38 HydrophobicContact CB-CB 4.26Å; I26-W38 PolarHBondContact N-O 2.91Å; I26-W38 PolarHBondContact O-N 3.15Å; I26-F40 HydrophobicContact CD1-CB 4.18Å; I26-F40 HydrophobicContact CG1-CB 4.5Å
27A98.5Very high97.4Very high0 Ų037.6 Ų37.60%020%0.196CC..EExtended strand (participates in β ladder)trans-110.813816900000109.9V17 A18 W36 L37 V62 W64 L71V17-A27 CarbonylContact C-O 3.47Å; V17-A27 VanDerWaalsContact CA-O 3.28Å; V17-A27 WeakPolarHBondContact CA-O 3.36Å; A18-A27 PolarHBondContact N-O 2.88Å; A18-A27 PolarHBondContact O-N 2.98Å; A27-W36 CarbonylContact C-O 3.56Å; A27-W36 WeakPolarHBondContact CA-O 3.27Å; A27-L37 HydrophobicContact CB-CD1 4Å; A27-V62 HydrophobicContact CB-CB 4.21Å; A27-V62 HydrophobicContact CB-CG1 4.44Å; A27-V62 HydrophobicContact CB-CG2 4.1Å; A27-W64 HydrophobicContact CB-CZ2 3.78Å; A27-L71 HydrophobicContact CB-CD1 3.48Å; A27-L71 VanDerWaalsContact CB-CD1 3.48Å; A27-L71 HydrophobicContact CB-CD2 3.67Å; A27-L71 HydrophobicContact CB-CG 4.24Å
28T98.7Very high97.4Very high10 Ų1033.8 Ų33.86%0.06117%0.171CC..EExtended strand (participates in β ladder)trans-127.2153.2170.261.80000110.6H10 C16 V17 I26 V35 W36 W38H10-T28 PolarHBondContact NE2-OG1 2.8Å; C16-T28 WeakPolarHBondContact O-CA 3.42Å; V17-T28 HydrophobicContact CB-CG2 4.12Å; V17-T28 HydrophobicContact CG2-CG2 3.89Å; I26-T28 HydrophobicContact CG2-CG2 4.43Å; T28-V35 CarbonylContact O-C 3.51Å; T28-V35 WeakPolarHBondContact O-CA 3.29Å; T28-W36 PolarHBondContact N-O 3.13Å; T28-W36 PolarHBondContact O-N 3.17Å; T28-W36 WeakPolarHBondContact OG1-CB 3.42Å; T28-W38 PolarHBondContact OG1-NE1 2.99Å
29C98.7Very high97.3Very high0 Ų036.9 Ų36.90%018%0.182CC..EExtended strand (participates in β ladder)trans-148.4161.5175.676.70000112.4K15 C16 S34 V35 V59 V62K15-C29 PolarHBondContact N-O 3.45Å; C16-C29 PolarHBondContact N-O 3.5Å; C16-C29 PolarHBondContact O-N 2.84Å; C16-C29 VanDerWaalsContact O-N 3.12Å; C29-S34 VanDerWaalsContact CA-O 3.3Å; C29-S34 WeakPolarHBondContact CA-O 3.38Å; C29-S34 WeakPolarHBondContact CB-O 3.29Å; C29-V35 HydrophobicContact CB-CG2 4.09Å; C29-V59 HydrophobicContact CB-CB 3.78Å; C29-V59 HydrophobicContact CB-CG1 3.54Å; C29-V62 HydrophobicContact CB-CG1 3.73Å
30G98.3Very high97.3Very high0 Ų032.8 Ų32.80%017%0.168CC..EExtended strand (participates in β ladder)trans-164.3-170.2-175.400000117.7E13 D32 K33 S34 V59E13-G30 CarbonylContact O-C 3.56Å; E13-G30 WeakPolarHBondContact O-CA 3.34Å; G30-D32 PolarHBondContact O-N 3.19Å; G30-K33 PolarHBondContact O-N 3.23Å; G30-K33 VanDerWaalsContact O-N 3.16Å; G30-S34 PolarHBondContact N-O 3.11Å; G30-V59 PolarHBondContact O-N 3.24Å
31R98.5Very high97.1Very high121 Ų12135.5 Ų35.546%0.45718%0.182SC..THydrogen-bonded Turntrans-69.5-18.7180-175.1172.7-158.2-178.6-5.9113.5E13 K33 D58E13-R31 HydrophobicContact CB-CB 4.37Å; E13-R31 VanDerWaalsContact CD-CD 3.46Å; E13-R31 PolarHBondContact O-N 3.23Å; E13-R31 WeakPolarHBondContact OE1-CD 3.45Å; E13-R31 IonicContact OE1-CZ 3.5Å; E13-R31 IonicContact OE1-NH1 3.22Å; E13-R31 PolarHBondContact OE1-NH1 3.37Å; E13-R31 VanDerWaalsContact OE2-CB 3.3Å; E13-R31 WeakPolarHBondContact OE2-CB 3.37Å; E13-R31 WeakPolarHBondContact OE2-CD 3.37Å; E13-R31 IonicContact OE2-NH1 3.78Å; R31-K33 PolarHBondContact O-N 3.43Å; R31-K33 VanDerWaalsContact O-N 3.12Å; R31-D58 IonicContact NE-OD2 3.98Å
32D98.4Very high96.9Very high16 Ų1638.7 Ų38.79%0.08619%0.194CC..THydrogen-bonded Turntrans-73.99.717065.14.6000113.6H10 T11 G30 S34 Q53H10-D32 VanDerWaalsContact CA-OD2 3.22Å; H10-D32 WeakPolarHBondContact CA-OD2 3.34Å; H10-D32 IonicContact CE1-OD1 2.85Å; H10-D32 IonicContact CE1-OD2 2.86Å; H10-D32 IonicContact CG-OD2 3.01Å; H10-D32 IonicContact ND1-OD1 3.84Å; H10-D32 PolarHBondContact ND1-OD1 2.75Å; H10-D32 IonicContact ND1-OD2 3.8Å; H10-D32 PolarHBondContact ND1-OD2 3.38Å; T11-D32 PolarHBondContact N-OD2 3.47Å; T11-D32 WeakPolarHBondContact OG1-CB 3.45Å; G30-D32 PolarHBondContact O-N 3.19Å; D32-S34 PolarHBondContact O-N 2.91Å; D32-S34 PolarHBondContact OD1-N 3.28Å; D32-S34 PolarHBondContact OD1-OG 3.35Å; D32-S34 PolarHBondContact OD2-OG 3.23Å; D32-Q53 PolarHBondContact O-NE2 3.02Å
33K98.6Very high96.9Very high82 Ų8244 Ų4436%0.35721%0.214SC..SBendtrans69.113.3171.4-42.5175.4176.8-165.60113.3G30 R31 S56G30-K33 PolarHBondContact O-N 3.23Å; G30-K33 VanDerWaalsContact O-N 3.16Å; R31-K33 PolarHBondContact O-N 3.43Å; R31-K33 VanDerWaalsContact O-N 3.12Å; K33-S56 WeakPolarHBondContact CD-O 3.4Å; K33-S56 WeakPolarHBondContact CE-O 3.28Å; K33-S56 PolarHBondContact NZ-O 3.35Å
34S98.4Very high96.7Very high1 Ų147.5 Ų47.51%0.00722%0.222CC..  trans-106.8154.5-174.270.20000112.2H10 C29 G30 D32 W36 L52H10-S34 PolarHBondContact CE1-OG 3.47Å; H10-S34 VanDerWaalsContact CE1-OG 3.29Å; H10-S34 PolarHBondContact ND1-OG 2.8Å; C29-S34 VanDerWaalsContact CA-O 3.3Å; C29-S34 WeakPolarHBondContact CA-O 3.38Å; C29-S34 WeakPolarHBondContact CB-O 3.29Å; G30-S34 PolarHBondContact N-O 3.11Å; D32-S34 PolarHBondContact O-N 2.91Å; D32-S34 PolarHBondContact OD1-N 3.28Å; D32-S34 PolarHBondContact OD1-OG 3.35Å; D32-S34 PolarHBondContact OD2-OG 3.23Å; S34-W36 PolarHBondContact OG-NE1 3.22Å; S34-L52 CarbonylContact C-O 3.53Å; S34-L52 WeakPolarHBondContact CA-O 3.43Å
35V98.8Very high96.6Very high0 Ų048 Ų480%023%0.228CC..EExtended strand (participates in β ladder)trans-119.4123.7166.2177.70000106.2T28 C29 L37 L52 V59 V62 L71 Y83T28-V35 CarbonylContact O-C 3.51Å; T28-V35 WeakPolarHBondContact O-CA 3.29Å; C29-V35 HydrophobicContact CB-CG2 4.09Å; V35-L37 HydrophobicContact CG1-CD2 4.05Å; V35-L52 PolarHBondContact N-O 2.8Å; V35-L52 PolarHBondContact O-N 2.88Å; V35-V59 HydrophobicContact CG2-CG1 3.98Å; V35-V59 HydrophobicContact CG2-CG2 4.38Å; V35-V62 HydrophobicContact CG1-CG1 4.08Å; V35-V62 HydrophobicContact CG2-CG1 4.39Å; V35-L71 HydrophobicContact CG1-CD2 3.63Å; V35-Y83 WeakPolarHBondContact CG2-OH 3.34Å
36W98.5Very high96.6Very high33 Ų3348.8 Ų48.813%0.12523%0.233CC..EExtended strand (participates in β ladder)trans-110.6141.8179.1-66.750000108.7G9 H10 A27 T28 S34 W38 C48 S50 V51G9-W36 VanDerWaalsContact C-CZ2 3.43Å; G9-W36 WeakPolarHBondContact O-CZ2 3.46Å; H10-W36 AromaticContact CE1-CD1 3.13Å; H10-W36 AromaticContact CE1-CG 3.88Å; H10-W36 AromaticContact CE1-NE1 3.42Å; H10-W36 PolarHBondContact CE1-NE1 2.8Å; H10-W36 AromaticContact ND1-CD1 3.72Å; H10-W36 AromaticContact ND1-NE1 3.49Å; H10-W36 PolarHBondContact ND1-NE1 2.81Å; H10-W36 AromaticContact NE2-CD1 3.47Å; H10-W36 AromaticContact NE2-CG 3.75Å; H10-W36 AromaticContact NE2-NE1 3.96Å; A27-W36 CarbonylContact C-O 3.56Å; A27-W36 WeakPolarHBondContact CA-O 3.27Å; T28-W36 PolarHBondContact N-O 3.13Å; T28-W36 PolarHBondContact O-N 3.17Å; T28-W36 WeakPolarHBondContact OG1-CB 3.42Å; S34-W36 PolarHBondContact OG-NE1 3.22Å; W36-W38 HydrophobicContact CB-CZ2 3.95Å; W36-W38 HydrophobicContact CD2-CH2 4.37Å; W36-W38 AromaticContact CD2-CZ2 3.89Å; W36-W38 HydrophobicContact CD2-CZ2 3.89Å; W36-W38 AromaticContact CE3-CH2 3.36Å; W36-W38 HydrophobicContact CE3-CH2 3.36Å; W36-W38 AromaticContact CE3-CZ2 3.28Å; W36-W38 HydrophobicContact CE3-CZ2 3.28Å; W36-W38 HydrophobicContact CE3-CZ3 4.25Å; W36-W38 HydrophobicContact CG-CZ2 4.2Å; W36-W38 AromaticContact CZ3-CH2 3.7Å; W36-W38 HydrophobicContact CZ3-CH2 3.7Å; W36-W38 HydrophobicContact CZ3-CZ2 4.08Å; W36-C48 VanDerWaalsContact CE3-SG 3.53Å; W36-S50 WeakPolarHBondContact CA-O 3.41Å; W36-V51 HydrophobicContact CD2-CB 4.45Å; W36-V51 HydrophobicContact CD2-CG1 4.11Å; W36-V51 HydrophobicContact CD2-CG2 3.7Å; W36-V51 HydrophobicContact CE3-CG2 3.63Å; W36-V51 HydrophobicContact CG-CG1 4.4Å; W36-V51 HydrophobicContact CG-CG2 4.32Å; W36-V51 HydrophobicContact CH2-CG2 4.01Å; W36-V51 HydrophobicContact CZ2-CG1 3.91Å; W36-V51 HydrophobicContact CZ2-CG2 4.11Å; W36-V51 HydrophobicContact CZ3-CG2 3.8Å
37L98.2Very high96.5Very high0 Ų053.7 Ų53.70%026%0.255CS..EExtended strand (participates in β ladder)trans-113.5134173.5-76.3-60.2000108.1I26 A27 V35 V49 S50 L52 W64 L71 W90I26-L37 WeakPolarHBondContact O-CA 3.35Å; A27-L37 HydrophobicContact CB-CD1 4Å; V35-L37 HydrophobicContact CG1-CD2 4.05Å; L37-V49 HydrophobicContact CB-CG2 3.81Å; L37-V49 WeakPolarHBondContact O-CG2 3.35Å; L37-V49 PolarHBondContact O-N 2.85Å; L37-S50 PolarHBondContact N-O 2.84Å; L37-S50 PolarHBondContact O-N 3.14Å; L37-L52 HydrophobicContact CD2-CD1 4.12Å; L37-W64 HydrophobicContact CD1-CH2 3.55Å; L37-W64 HydrophobicContact CD1-CZ2 3.58Å; L37-L71 HydrophobicContact CD1-CD2 3.94Å; L37-L71 HydrophobicContact CD2-CD2 4.14Å; L37-W90 HydrophobicContact CD1-CD2 4.33Å; L37-W90 HydrophobicContact CD1-CE3 4.49Å; L37-W90 HydrophobicContact CD2-CB 4.49Å; L37-W90 HydrophobicContact CD2-CD2 4.45Å; L37-W90 HydrophobicContact CD2-CG 4.35Å; L37-W90 HydrophobicContact CG-CD2 3.83Å; L37-W90 HydrophobicContact CG-CE3 4.3Å; L37-W90 HydrophobicContact CG-CG 3.89Å
38W97.8Very high96.5Very high12 Ų1256.3 Ų56.35%0.04527%0.273CS..EExtended strand (participates in β ladder)trans-126.9138.2179.8-4381.6000108.6L7 L25 I26 T28 W36 V46 Q47 C48L7-W38 HydrophobicContact CB-CE3 4.37Å; L7-W38 HydrophobicContact CB-CH2 3.91Å; L7-W38 HydrophobicContact CB-CZ2 4.13Å; L7-W38 HydrophobicContact CB-CZ3 4.02Å; L7-W38 HydrophobicContact CD1-CD2 3.8Å; L7-W38 HydrophobicContact CD1-CE3 4.08Å; L7-W38 HydrophobicContact CD1-CG 4.01Å; L7-W38 HydrophobicContact CD2-CE3 4.26Å; L7-W38 HydrophobicContact CD2-CZ3 4.41Å; L7-W38 HydrophobicContact CG-CE3 4.46Å; L25-W38 CarbonylContact C-O 3.56Å; L25-W38 WeakPolarHBondContact CA-O 3.4Å; I26-W38 HydrophobicContact CB-CB 4.26Å; I26-W38 PolarHBondContact N-O 2.91Å; I26-W38 PolarHBondContact O-N 3.15Å; T28-W38 PolarHBondContact OG1-NE1 2.99Å; W36-W38 HydrophobicContact CB-CZ2 3.95Å; W36-W38 HydrophobicContact CD2-CH2 4.37Å; W36-W38 AromaticContact CD2-CZ2 3.89Å; W36-W38 HydrophobicContact CD2-CZ2 3.89Å; W36-W38 AromaticContact CE3-CH2 3.36Å; W36-W38 HydrophobicContact CE3-CH2 3.36Å; W36-W38 AromaticContact CE3-CZ2 3.28Å; W36-W38 HydrophobicContact CE3-CZ2 3.28Å; W36-W38 HydrophobicContact CE3-CZ3 4.25Å; W36-W38 HydrophobicContact CG-CZ2 4.2Å; W36-W38 AromaticContact CZ3-CH2 3.7Å; W36-W38 HydrophobicContact CZ3-CH2 3.7Å; W36-W38 HydrophobicContact CZ3-CZ2 4.08Å; W38-V46 HydrophobicContact CB-CG1 3.68Å; W38-V46 HydrophobicContact CD2-CG1 4.46Å; W38-V46 HydrophobicContact CE3-CG1 4.1Å; W38-V46 HydrophobicContact CG-CG1 4.35Å; W38-Q47 CarbonylContact C-O 3.6Å; W38-Q47 WeakPolarHBondContact CA-O 3.38Å; W38-C48 HydrophobicContact CD2-CB 4.47Å; W38-C48 HydrophobicContact CE3-CB 3.65Å; W38-C48 HydrophobicContact CH2-CB 4.34Å; W38-C48 HydrophobicContact CZ3-CB 3.58Å
39E96.2Very high96.4Very high83 Ų8358.3 Ų58.339%0.38829%0.285SS..EExtended strand (participates in β ladder)trans-93.9137.2169.2-172.5176.4-173.800108.7H24 L25 V46 Q47 V49H24-E39 CarbonylContact O-C 3.56Å; H24-E39 WeakPolarHBondContact O-CA 3.35Å; L25-E39 HydrophobicContact CD2-CB 4.35Å; E39-V46 VanDerWaalsContact O-CA 3.26Å; E39-V46 WeakPolarHBondContact O-CA 3.32Å; E39-Q47 HydrophobicContact CB-CG 3.92Å; E39-Q47 PolarHBondContact N-O 2.64Å; E39-Q47 PolarHBondContact O-N 3.02Å; E39-Q47 PolarHBondContact OE2-NE2 2.98Å; E39-V49 HydrophobicContact CB-CG1 3.72Å
40F96Very high96.3Very high44 Ų4458.7 Ų58.719%0.19329%0.288CS..EExtended strand (participates in β ladder)trans-122.2124.8176.2179.6-103000108.8W19 H24 I26 E44 D45 V46W19-F40 HydrophobicContact CH2-CB 3.93Å; W19-F40 AromaticContact CH2-CD1 3.43Å; W19-F40 HydrophobicContact CH2-CD1 3.43Å; W19-F40 VanDerWaalsContact CH2-CD1 3.43Å; W19-F40 HydrophobicContact CH2-CD2 4.12Å; W19-F40 AromaticContact CH2-CE1 3.87Å; W19-F40 HydrophobicContact CH2-CE1 3.87Å; W19-F40 HydrophobicContact CH2-CE2 4.47Å; W19-F40 AromaticContact CH2-CG 3.54Å; W19-F40 HydrophobicContact CH2-CG 3.54Å; W19-F40 HydrophobicContact CH2-CZ 4.35Å; W19-F40 HydrophobicContact CZ3-CB 3.85Å; W19-F40 AromaticContact CZ3-CD1 3.62Å; W19-F40 HydrophobicContact CZ3-CD1 3.62Å; W19-F40 HydrophobicContact CZ3-CE1 4.38Å; W19-F40 AromaticContact CZ3-CG 3.86Å; W19-F40 HydrophobicContact CZ3-CG 3.86Å; H24-F40 WeakPolarHBondContact CA-O 3.33Å; H24-F40 PolarHBondContact O-N 2.96Å; I26-F40 HydrophobicContact CD1-CB 4.18Å; I26-F40 HydrophobicContact CG1-CB 4.5Å; F40-E44 HydrophobicContact CE2-CB 4.15Å; F40-E44 HydrophobicContact CZ-CB 4.11Å; F40-E44 HydrophobicContact CZ-CG 4.21Å; F40-D45 WeakPolarHBondContact CA-O 3.13Å; F40-V46 HydrophobicContact CD2-CG2 3.56Å; F40-V46 HydrophobicContact CE2-CG2 4.25Å
41D94.2Very high96.3Very high61 Ų6161.9 Ų61.933%0.32631%0.307SS..  trans-105.7175.5-177.669.427000113.1E43 E44 D45D41-E43 PolarHBondContact O-N 2.97Å; D41-E43 WeakPolarHBondContact OD1-CA 3.28Å; D41-E43 WeakPolarHBondContact OD1-CB 3.25Å; D41-E43 PolarHBondContact OD1-N 2.8Å; D41-E44 PolarHBondContact O-N 3.38Å; D41-E44 VanDerWaalsContact O-N 3.14Å; D41-E44 PolarHBondContact OD1-N 3.23Å; D41-D45 PolarHBondContact N-O 2.8Å; D41-D45 VanDerWaalsContact N-O 3.15Å; D41-D45 PolarHBondContact OD1-N 3.07Å
42D91Very high96.3Very high151 Ų15157.2 Ų57.281%0.80729%0.291SS*.THydrogen-bonded Turntrans-71.2-13.4-179.5-64.1-31.2000113.1H24H24-D42 IonicContact CE1-OD1 3.99Å
43E92.4Very high96.2Very high162 Ų16262.9 Ų62.976%0.75732%0.317SS*.THydrogen-bonded Turntrans-86.96.8173.4-60.8-170.2-173.200111.7D41 D45D41-E43 PolarHBondContact O-N 2.97Å; D41-E43 WeakPolarHBondContact OD1-CA 3.28Å; D41-E43 WeakPolarHBondContact OD1-CB 3.25Å; D41-E43 PolarHBondContact OD1-N 2.8Å; E43-D45 PolarHBondContact O-N 3.26Å
44E90.1Very high96.1Very high105 Ų10561.1 Ų61.149%0.49131%0.314SS..SBendtrans63.619.9-176.8-53.3-178.5158.100113.9L4 F40 D41L4-E44 VanDerWaalsContact CD1-OE2 3.31Å; L4-E44 WeakPolarHBondContact CD1-OE2 3.4Å; L4-E44 HydrophobicContact CD2-CB 3.83Å; L4-E44 HydrophobicContact CD2-CG 4.2Å; L4-E44 WeakPolarHBondContact CD2-OE2 3.24Å; L4-E44 HydrophobicContact CG-CB 4.5Å; F40-E44 HydrophobicContact CE2-CB 4.15Å; F40-E44 HydrophobicContact CZ-CB 4.11Å; F40-E44 HydrophobicContact CZ-CG 4.21Å; D41-E44 PolarHBondContact O-N 3.38Å; D41-E44 VanDerWaalsContact O-N 3.14Å; D41-E44 PolarHBondContact OD1-N 3.23Å
45D93.3Very high96.1Very high101 Ų10161.5 Ų61.554%0.5432%0.316SS..  trans-84147.5174.3-84.1-26.4000110.6F40 D41 E43F40-D45 WeakPolarHBondContact CA-O 3.13Å; D41-D45 PolarHBondContact N-O 2.8Å; D41-D45 VanDerWaalsContact N-O 3.15Å; D41-D45 PolarHBondContact OD1-N 3.07Å; E43-D45 PolarHBondContact O-N 3.26Å
46V96.8Very high96.1Very high31 Ų3164.9 Ų64.919%0.18834%0.34CS..EExtended strand (participates in β ladder)trans-125.4127.5176.9-175.60000110.3V5 L7 W38 E39 F40V5-V46 HydrophobicContact CG1-CG2 3.83Å; L7-V46 HydrophobicContact CD1-CG1 3.92Å; L7-V46 HydrophobicContact CD2-CB 3.56Å; L7-V46 HydrophobicContact CD2-CG1 3.36Å; L7-V46 HydrophobicContact CD2-CG2 4.01Å; L7-V46 HydrophobicContact CG-CG1 4.29Å; W38-V46 HydrophobicContact CB-CG1 3.68Å; W38-V46 HydrophobicContact CD2-CG1 4.46Å; W38-V46 HydrophobicContact CE3-CG1 4.1Å; W38-V46 HydrophobicContact CG-CG1 4.35Å; E39-V46 VanDerWaalsContact O-CA 3.26Å; E39-V46 WeakPolarHBondContact O-CA 3.32Å; F40-V46 HydrophobicContact CD2-CG2 3.56Å; F40-V46 HydrophobicContact CE2-CG2 4.25Å
47Q95.9Very high96.1Very high114 Ų11467.4 Ų67.453%0.53335%0.353SS..EExtended strand (participates in β ladder)trans-121.1141.117262.7177.6-0.500112W38 E39 V49W38-Q47 CarbonylContact C-O 3.6Å; W38-Q47 WeakPolarHBondContact CA-O 3.38Å; E39-Q47 HydrophobicContact CB-CG 3.92Å; E39-Q47 PolarHBondContact N-O 2.64Å; E39-Q47 PolarHBondContact O-N 3.02Å; E39-Q47 PolarHBondContact OE2-NE2 2.98Å; Q47-V49 HydrophobicContact CG-CG1 4.01Å; Q47-V49 PolarHBondContact O-N 3.43Å
48C96.9Very high96.1Very high55 Ų5568.2 Ų68.237%0.37236%0.357SS..EExtended strand (participates in β ladder)trans-74.6120.5170-176.40000108.9W36 W38W36-C48 VanDerWaalsContact CE3-SG 3.53Å; W38-C48 HydrophobicContact CD2-CB 4.47Å; W38-C48 HydrophobicContact CE3-CB 3.65Å; W38-C48 HydrophobicContact CH2-CB 4.34Å; W38-C48 HydrophobicContact CZ3-CB 3.58Å
49V96.2Very high96.2Very high53 Ų5367.7 Ų67.732%0.32136%0.355SS..EExtended strand (participates in β ladder)trans-105.3-24.2-179.6-63.60000112.7L37 E39 Q47L37-V49 HydrophobicContact CB-CG2 3.81Å; L37-V49 WeakPolarHBondContact O-CG2 3.35Å; L37-V49 PolarHBondContact O-N 2.85Å; E39-V49 HydrophobicContact CB-CG1 3.72Å; Q47-V49 HydrophobicContact CG-CG1 4.01Å; Q47-V49 PolarHBondContact O-N 3.43Å
50S97.6Very high96.3Very high7 Ų765.1 Ų65.15%0.04934%0.343CS..EExtended strand (participates in β ladder)trans-155.3147.8174.9-165.50000112.9W36 L37 D89W36-S50 WeakPolarHBondContact CA-O 3.41Å; L37-S50 PolarHBondContact N-O 2.84Å; L37-S50 PolarHBondContact O-N 3.14Å; S50-D89 VanDerWaalsContact CB-OD1 3.28Å; S50-D89 WeakPolarHBondContact CB-OD1 3.4Å; S50-D89 PolarHBondContact OG-OD1 2.82Å
51V97.9Very high96.4Very high68 Ų6863.2 Ų63.241%0.41234%0.335SS..EExtended strand (participates in β ladder)trans-130.3112.4174.8-1770000109W36W36-V51 HydrophobicContact CD2-CB 4.45Å; W36-V51 HydrophobicContact CD2-CG1 4.11Å; W36-V51 HydrophobicContact CD2-CG2 3.7Å; W36-V51 HydrophobicContact CE3-CG2 3.63Å; W36-V51 HydrophobicContact CG-CG1 4.4Å; W36-V51 HydrophobicContact CG-CG2 4.32Å; W36-V51 HydrophobicContact CH2-CG2 4.01Å; W36-V51 HydrophobicContact CZ2-CG1 3.91Å; W36-V51 HydrophobicContact CZ2-CG2 4.11Å; W36-V51 HydrophobicContact CZ3-CG2 3.8Å
52L98.3Very high96.6Very high23 Ų2360.4 Ų60.412%0.1232%0.32CS..EExtended strand (participates in β ladder)trans-117.2129.4-172-56.9172.8000110.3S34 V35 L37 P54 Y83 W90S34-L52 CarbonylContact C-O 3.53Å; S34-L52 WeakPolarHBondContact CA-O 3.43Å; V35-L52 PolarHBondContact N-O 2.8Å; V35-L52 PolarHBondContact O-N 2.88Å; L37-L52 HydrophobicContact CD2-CD1 4.12Å; L52-P54 WeakPolarHBondContact O-CD 3.48Å; L52-Y83 HydrophobicContact CB-CE1 4.17Å; L52-Y83 HydrophobicContact CD1-CD1 3.4Å; L52-Y83 VanDerWaalsContact CD1-CD1 3.4Å; L52-Y83 HydrophobicContact CD1-CE1 3.59Å; L52-Y83 HydrophobicContact CD1-CG 4.42Å; L52-W90 HydrophobicContact CD1-CB 3.75Å; L52-W90 WeakPolarHBondContact CD2-O 3.24Å
53Q97.7Very high97Very high135 Ų13553.9 Ų53.963%0.63129%0.287SS*.  trans-120.856.1175.9-64.5-174-64.800112.6D32 H55D32-Q53 PolarHBondContact O-NE2 3.02Å; Q53-H55 VanDerWaalsContact C-N 3.31Å
54P96.7Very high97.3Very high45 Ų4547.2 Ų47.229%0.29225%0.254SS..  trans-79.8-16-178.334.5-37.8000113.3L52 N81 Y83 V92L52-P54 WeakPolarHBondContact O-CD 3.48Å; P54-N81 WeakPolarHBondContact CG-ND2 3.34Å; P54-Y83 HydrophobicContact CG-CE1 3.8Å; P54-Y83 WeakPolarHBondContact CG-OH 3.46Å; P54-V92 HydrophobicContact CB-CG2 3.51Å; P54-V92 HydrophobicContact CG-CG2 3.65Å
55H98.5Very high97.6Very high8 Ų843.7 Ų43.74%0.03724%0.238CC..  trans-87.7145178.7-74.8-68.2000111.3Q53 V59 S73 S75 D77 N81Q53-H55 VanDerWaalsContact C-N 3.31Å; H55-V59 HydrophobicContact CB-CG2 3.9Å; H55-S73 PolarHBondContact CD2-OG 2.9Å; H55-S73 PolarHBondContact NE2-OG 2.92Å; H55-S75 WeakPolarHBondContact CE1-CB 3.38Å; H55-S75 VanDerWaalsContact CG-CB 3.5Å; H55-S75 WeakPolarHBondContact ND1-CB 3.37Å; H55-D77 VanDerWaalsContact CA-OD2 3.24Å; H55-D77 WeakPolarHBondContact CA-OD2 3.39Å; H55-D77 WeakPolarHBondContact CB-OD2 3.42Å; H55-D77 IonicContact CE1-OD1 3.84Å; H55-D77 IonicContact CG-OD2 3.46Å; H55-D77 IonicContact ND1-OD1 3.69Å; H55-D77 PolarHBondContact ND1-OD1 2.72Å; H55-D77 IonicContact ND1-OD2 3.4Å; H55-D77 PolarHBondContact ND1-OD2 2.77Å; H55-N81 PolarHBondContact CD2-ND2 2.94Å; H55-N81 PolarHBondContact CE1-ND2 2.87Å; H55-N81 PolarHBondContact ND1-ND2 3.43Å; H55-N81 PolarHBondContact NE2-ND2 2.86Å
56S98.4Very high97.7Very high72 Ų7240.6 Ų40.650%0.50322%0.224SC..SBendtrans-91.5-8.7178.363.70000113.6K33 D77K33-S56 WeakPolarHBondContact CD-O 3.4Å; K33-S56 WeakPolarHBondContact CE-O 3.28Å; K33-S56 PolarHBondContact NZ-O 3.35Å; S56-D77 PolarHBondContact N-OD2 2.93Å; S56-D77 VanDerWaalsContact OG-CB 3.23Å; S56-D77 WeakPolarHBondContact OG-CB 3.39Å; S56-D77 PolarHBondContact OG-OD2 3.08Å
57Q98.7Very high97.5Very high85 Ų8545.7 Ų45.740%0.39725%0.245SC..SBendtrans-140.6177.9-178.9-63.6-66.1-12.400111V59 S75 D77Q57-V59 PolarHBondContact O-N 2.81Å; Q57-S75 PolarHBondContact O-OG 3.24Å; Q57-D77 HydrophobicContact CB-CB 4.06Å; Q57-D77 HydrophobicContact CG-CB 4.08Å
58D98.4Very high96.8Very high18 Ų1841.6 Ų41.610%0.09623%0.233CC..  trans-41.7132.6177.3-66.929.2000113R31 K60 S75 Y76R31-D58 IonicContact NE-OD2 3.98Å; D58-K60 HydrophobicContact CB-CD 4.33Å; D58-K60 IonicContact OD2-NZ 2.82Å; D58-K60 PolarHBondContact OD2-NZ 2.76Å; D58-S75 WeakPolarHBondContact O-CA 3.21Å; D58-S75 VanDerWaalsContact O-CB 3.3Å; D58-S75 WeakPolarHBondContact O-CB 3.43Å; D58-S75 PolarHBondContact O-OG 2.92Å; D58-Y76 HydrophobicContact CB-CD1 4.3Å; D58-Y76 HydrophobicContact CB-CD2 4.43Å; D58-Y76 HydrophobicContact CB-CG 4.05Å; D58-Y76 PolarHBondContact O-N 2.69Å
59V98.9Very high96.5Very high0 Ų043 Ų430%023%0.234CC..EExtended strand (participates in β ladder)trans-95.7127.4169-165.60000108.4C29 G30 V35 H55 Q57 T74C29-V59 HydrophobicContact CB-CB 3.78Å; C29-V59 HydrophobicContact CB-CG1 3.54Å; G30-V59 PolarHBondContact O-N 3.24Å; V35-V59 HydrophobicContact CG2-CG1 3.98Å; V35-V59 HydrophobicContact CG2-CG2 4.38Å; H55-V59 HydrophobicContact CB-CG2 3.9Å; Q57-V59 PolarHBondContact O-N 2.81Å; V59-T74 CarbonylContact C-O 3.5Å; V59-T74 WeakPolarHBondContact CA-O 3.47Å; V59-T74 VanDerWaalsContact CG1-O 3.26Å; V59-T74 WeakPolarHBondContact CG1-O 3.48Å
60K98.6Very high96.4Very high30 Ų3041.1 Ų41.113%0.1322%0.223CC..EExtended strand (participates in β ladder)trans-105.3-35-169.9-67.2-51.7-167.8-1690114.4K15 D58 T74 Y76 W104K15-K60 HydrophobicContact CG-CD 4.32Å; D58-K60 HydrophobicContact CB-CD 4.33Å; D58-K60 IonicContact OD2-NZ 2.82Å; D58-K60 PolarHBondContact OD2-NZ 2.76Å; K60-T74 PolarHBondContact N-O 2.88Å; K60-Y76 HydrophobicContact CD-CD1 4.2Å; K60-Y76 HydrophobicContact CD-CE1 3.96Å; K60-Y76 HydrophobicContact CG-CD1 3.76Å; K60-Y76 HydrophobicContact CG-CE1 3.78Å; K60-W104 HydrophobicContact CG-CE3 4.39Å
61S98.7Very high96.5Very high4 Ų440.8 Ų40.83%0.02822%0.22CC..EExtended strand (participates in β ladder)trans-139.5150.1177.4-173.80000110.6S73 T74 K105S61-S73 CarbonylContact O-C 3.53Å; S61-S73 VanDerWaalsContact O-CA 3.23Å; S61-S73 WeakPolarHBondContact O-CA 3.21Å; S61-T74 WeakPolarHBondContact CB-OG1 3.49Å; S61-T74 PolarHBondContact N-OG1 3.26Å; S61-T74 PolarHBondContact O-N 3.33Å; S61-K105 WeakPolarHBondContact OG-CD 3.22Å; S61-K105 PolarHBondContact OG-NZ 2.84Å
62V98.7Very high96.5Very high2 Ų237.6 Ų37.61%0.01220%0.201CC..EExtended strand (participates in β ladder)trans-121.1150.1160.1-780000109.6C16 A18 A27 C29 V35 L71 V72C16-V62 HydrophobicContact CB-CG2 4.06Å; A18-V62 HydrophobicContact CB-CG2 4.06Å; A27-V62 HydrophobicContact CB-CB 4.21Å; A27-V62 HydrophobicContact CB-CG1 4.44Å; A27-V62 HydrophobicContact CB-CG2 4.1Å; C29-V62 HydrophobicContact CB-CG1 3.73Å; V35-V62 HydrophobicContact CG1-CG1 4.08Å; V35-V62 HydrophobicContact CG2-CG1 4.39Å; V62-L71 HydrophobicContact CB-CD1 4.11Å; V62-L71 HydrophobicContact CG1-CD2 4.43Å; V62-V72 CarbonylContact C-O 3.55Å; V62-V72 WeakPolarHBondContact CA-O 3.37Å
63A98.5Very high96.5Very high13 Ų1336.5 Ų36.511%0.10720%0.195CC..EExtended strand (participates in β ladder)trans-150.8139.4173.800000110.9V72 A106A63-V72 HydrophobicContact CB-CG2 3.83Å; A63-V72 PolarHBondContact N-O 3.46Å; A63-V72 WeakPolarHBondContact O-CG2 3.49Å; A63-V72 PolarHBondContact O-N 3.39Å; A63-A106 WeakPolarHBondContact CB-O 3.46Å
64W98.4Very high96.6Very high22 Ų2230.1 Ų30.18%0.08317%0.166CC..EExtended strand (participates in β ladder)trans-91.9146.4177.5-68.995.8000111.1A18 C20 L25 A27 L37 L71 W90 F108A18-W64 PolarHBondContact O-NE1 3.32Å; C20-W64 HydrophobicContact CB-CD2 3.68Å; C20-W64 HydrophobicContact CB-CE3 3.88Å; C20-W64 HydrophobicContact CB-CG 4.11Å; C20-W64 HydrophobicContact CB-CH2 4.29Å; C20-W64 HydrophobicContact CB-CZ2 4.11Å; C20-W64 HydrophobicContact CB-CZ3 4.17Å; L25-W64 HydrophobicContact CB-CH2 3.85Å; L25-W64 HydrophobicContact CB-CZ2 3.91Å; L25-W64 HydrophobicContact CD1-CH2 3.95Å; L25-W64 HydrophobicContact CD1-CZ3 4.32Å; A27-W64 HydrophobicContact CB-CZ2 3.78Å; L37-W64 HydrophobicContact CD1-CH2 3.55Å; L37-W64 HydrophobicContact CD1-CZ2 3.58Å; W64-L71 HydrophobicContact CD2-CD1 3.73Å; W64-L71 HydrophobicContact CE3-CB 4.22Å; W64-L71 HydrophobicContact CE3-CD1 4.25Å; W64-L71 HydrophobicContact CG-CD1 4.03Å; W64-L71 HydrophobicContact CH2-CB 4.5Å; W64-L71 HydrophobicContact CZ2-CD1 4.1Å; W64-L71 HydrophobicContact CZ3-CB 4.21Å; W64-W90 AromaticContact CH2-CH2 3.7Å; W64-W90 HydrophobicContact CH2-CH2 3.7Å; W64-W90 HydrophobicContact CH2-CZ2 4.02Å; W64-W90 HydrophobicContact CH2-CZ3 4.23Å; W64-W90 AromaticContact CZ3-CH2 3.47Å; W64-W90 HydrophobicContact CZ3-CH2 3.47Å; W64-W90 VanDerWaalsContact CZ3-CH2 3.47Å; W64-W90 HydrophobicContact CZ3-CZ2 4.17Å; W64-W90 HydrophobicContact CZ3-CZ3 4.04Å; W64-F108 WeakPolarHBondContact O-CD2 3.32Å
65H97.3Very high96.7Very high32 Ų3228 Ų2815%0.14815%0.152CC..  trans-67.4140.1169-179.3-85.2000110.2H67 G68 V70 F108 G112H65-H67 VanDerWaalsContact C-N 3.26Å; H65-H67 PolarHBondContact ND1-N 2.86Å; H65-H67 PolarHBondContact O-N 3.46Å; H65-G68 PolarHBondContact ND1-N 3.39Å; H65-V70 HydrophobicContact CB-CB 3.73Å; H65-V70 HydrophobicContact CB-CG2 4.4Å; H65-V70 WeakPolarHBondContact CB-O 3.43Å; H65-V70 PolarHBondContact N-O 3.27Å; H65-F108 VanDerWaalsContact CA-CD2 3.45Å; H65-F108 HydrophobicContact CB-CD2 3.97Å; H65-F108 HydrophobicContact CB-CE2 3.8Å; H65-F108 HydrophobicContact CB-CG 4.37Å; H65-F108 HydrophobicContact CB-CZ 4.09Å; H65-F108 AromaticContact CD2-CD1 3.78Å; H65-F108 AromaticContact CD2-CE1 3.87Å; H65-G112 VanDerWaalsContact NE2-CA 3.29Å; H65-G112 WeakPolarHBondContact NE2-CA 3.41Å; H65-G112 PolarHBondContact NE2-O 3.18Å
66P95.6Very high96.7Very high36 Ų3631.5 Ų31.523%0.23417%0.165CC..THydrogen-bonded Turntrans-67.8-23.2-169.626-37.1000114.4P110P66-P110 WeakPolarHBondContact CG-O 3.49Å
67H90.9Very high96.7Very high138 Ų13829 Ų2964%0.63915%0.146SC*.THydrogen-bonded Turntrans-124.86-173-53.6-44.3000114.1H65 P110 S111H65-H67 VanDerWaalsContact C-N 3.26Å; H65-H67 PolarHBondContact ND1-N 2.86Å; H65-H67 PolarHBondContact O-N 3.46Å; H67-P110 PolarHBondContact NE2-O 3.04Å; H67-S111 PolarHBondContact CD2-O 3.47Å
68G82.5Confident96.7Very high27 Ų2727.4 Ų27.428%0.27814%0.14SC..SBendtrans-160.7161.3-174.800000112.2H65 V70H65-G68 PolarHBondContact ND1-N 3.39Å; G68-V70 PolarHBondContact O-N 2.92Å
69E90Very high96.7Very high84 Ų8429.8 Ų29.839%0.39315%0.15SC..SBendtrans-80.963.4-179.2-66.9178.815800110.1L25 W90L25-E69 HydrophobicContact CD1-CG 4.29Å; E69-W90 HydrophobicContact CB-CH2 4.09Å; E69-W90 WeakPolarHBondContact O-CH2 3.46Å
70V95.1Very high96.7Very high14 Ų1429.8 Ų29.89%0.08515%0.15CC..EExtended strand (participates in β ladder)trans-119.6121.6174.7-172.20000107.5H65 G68 V82 Y83 K84 F93 F108H65-V70 HydrophobicContact CB-CB 3.73Å; H65-V70 HydrophobicContact CB-CG2 4.4Å; H65-V70 WeakPolarHBondContact CB-O 3.43Å; H65-V70 PolarHBondContact N-O 3.27Å; G68-V70 PolarHBondContact O-N 2.92Å; V70-V82 HydrophobicContact CG1-CG1 3.46Å; V70-V82 VanDerWaalsContact CG1-CG1 3.46Å; V70-Y83 WeakPolarHBondContact CA-O 3.45Å; V70-K84 HydrophobicContact CB-CG 4.45Å; V70-K84 HydrophobicContact CG1-CG 4.35Å; V70-K84 HydrophobicContact CG2-CD 4.18Å; V70-K84 HydrophobicContact CG2-CG 3.92Å; V70-F93 HydrophobicContact CG1-CE1 3.99Å; V70-F93 HydrophobicContact CG1-CZ 4.01Å; V70-F108 HydrophobicContact CG1-CZ 4.38Å
71L98.2Very high96.7Very high0 Ų028.4 Ų28.40%014%0.144CC..EExtended strand (participates in β ladder)trans-103.7145.9178.1-176.772.4000109.4A27 V35 L37 V62 W64 V82 Y83 W90A27-L71 HydrophobicContact CB-CD1 3.48Å; A27-L71 VanDerWaalsContact CB-CD1 3.48Å; A27-L71 HydrophobicContact CB-CD2 3.67Å; A27-L71 HydrophobicContact CB-CG 4.24Å; V35-L71 HydrophobicContact CG1-CD2 3.63Å; L37-L71 HydrophobicContact CD1-CD2 3.94Å; L37-L71 HydrophobicContact CD2-CD2 4.14Å; V62-L71 HydrophobicContact CB-CD1 4.11Å; V62-L71 HydrophobicContact CG1-CD2 4.43Å; W64-L71 HydrophobicContact CD2-CD1 3.73Å; W64-L71 HydrophobicContact CE3-CB 4.22Å; W64-L71 HydrophobicContact CE3-CD1 4.25Å; W64-L71 HydrophobicContact CG-CD1 4.03Å; W64-L71 HydrophobicContact CH2-CB 4.5Å; W64-L71 HydrophobicContact CZ2-CD1 4.1Å; W64-L71 HydrophobicContact CZ3-CB 4.21Å; L71-V82 CarbonylContact O-C 3.57Å; L71-V82 VanDerWaalsContact O-CA 3.32Å; L71-V82 WeakPolarHBondContact O-CA 3.41Å; L71-Y83 HydrophobicContact CB-CD2 4.19Å; L71-Y83 HydrophobicContact CD2-CD2 4.14Å; L71-Y83 HydrophobicContact CG-CD2 4.22Å; L71-Y83 PolarHBondContact N-O 2.87Å; L71-Y83 PolarHBondContact O-N 2.88Å; L71-W90 HydrophobicContact CB-CZ3 4.24Å
72V98.6Very high96.7Very high1 Ų128.2 Ų28.21%0.00614%0.142CC..EExtended strand (participates in β ladder)trans-118.9148.5162.8-67.10000110.9V62 A63 I80 N81 V82 A106 F108 L115V62-V72 CarbonylContact C-O 3.55Å; V62-V72 WeakPolarHBondContact CA-O 3.37Å; A63-V72 HydrophobicContact CB-CG2 3.83Å; A63-V72 PolarHBondContact N-O 3.46Å; A63-V72 WeakPolarHBondContact O-CG2 3.49Å; A63-V72 PolarHBondContact O-N 3.39Å; V72-I80 HydrophobicContact CB-CG2 4.22Å; V72-N81 CarbonylContact C-O 3.56Å; V72-N81 VanDerWaalsContact CA-O 3.24Å; V72-N81 WeakPolarHBondContact CA-O 3.49Å; V72-V82 HydrophobicContact CG1-CB 4.36Å; V72-V82 HydrophobicContact CG1-CG1 3.87Å; V72-V82 HydrophobicContact CG1-CG2 4.15Å; V72-A106 HydrophobicContact CG2-CB 4.39Å; V72-F108 HydrophobicContact CB-CE2 4.33Å; V72-F108 HydrophobicContact CB-CZ 4.5Å; V72-F108 HydrophobicContact CG1-CE1 4.39Å; V72-F108 HydrophobicContact CG1-CE2 3.69Å; V72-F108 HydrophobicContact CG1-CZ 3.42Å; V72-F108 VanDerWaalsContact CG1-CZ 3.42Å; V72-F108 HydrophobicContact CG2-CD2 4.39Å; V72-F108 HydrophobicContact CG2-CE2 3.79Å; V72-F108 HydrophobicContact CG2-CZ 4.35Å; V72-L115 HydrophobicContact CG1-CD1 4.21Å; V72-L115 HydrophobicContact CG1-CD2 4Å; V72-L115 HydrophobicContact CG2-CD1 3.97Å
73S98.8Very high96.6Very high0 Ų028.1 Ų28.10%014%0.142CC..EExtended strand (participates in β ladder)trans-129.5149.8168.668.10000111.7H55 S61 I80 N81 Y83H55-S73 PolarHBondContact CD2-OG 2.9Å; H55-S73 PolarHBondContact NE2-OG 2.92Å; S61-S73 CarbonylContact O-C 3.53Å; S61-S73 VanDerWaalsContact O-CA 3.23Å; S61-S73 WeakPolarHBondContact O-CA 3.21Å; S73-I80 WeakPolarHBondContact O-CA 3.29Å; S73-I80 VanDerWaalsContact O-CG2 3.29Å; S73-I80 WeakPolarHBondContact O-CG2 3.2Å; S73-N81 PolarHBondContact N-O 2.86Å; S73-N81 PolarHBondContact O-N 2.85Å; S73-N81 VanDerWaalsContact O-N 3.08Å; S73-Y83 WeakPolarHBondContact OG-CE2 3.09Å; S73-Y83 PolarHBondContact OG-OH 3.18Å
74T98.9Very high96.5Very high1 Ų131.1 Ų31.11%0.00615%0.153CC..EExtended strand (participates in β ladder)trans-121.9146.6178.162.80000111.4V59 K60 S61 I80 V103 W104 A106V59-T74 CarbonylContact C-O 3.5Å; V59-T74 WeakPolarHBondContact CA-O 3.47Å; V59-T74 VanDerWaalsContact CG1-O 3.26Å; V59-T74 WeakPolarHBondContact CG1-O 3.48Å; K60-T74 PolarHBondContact N-O 2.88Å; S61-T74 WeakPolarHBondContact CB-OG1 3.49Å; S61-T74 PolarHBondContact N-OG1 3.26Å; S61-T74 PolarHBondContact O-N 3.33Å; T74-I80 HydrophobicContact CG2-CG1 4.24Å; T74-I80 HydrophobicContact CG2-CG2 4.42Å; T74-V103 VanDerWaalsContact CB-O 3.3Å; T74-V103 WeakPolarHBondContact CB-O 3.24Å; T74-V103 HydrophobicContact CG2-CB 4.36Å; T74-V103 HydrophobicContact CG2-CG1 3.65Å; T74-V103 PolarHBondContact OG1-O 3.11Å; T74-W104 PolarHBondContact OG1-O 3.24Å; T74-W104 VanDerWaalsContact OG1-O 3.13Å; T74-A106 HydrophobicContact CG2-CB 3.38Å
75S98.9Very high96.2Very high0 Ų034.9 Ų34.90%017%0.171CC..EExtended strand (participates in β ladder)trans-143.3160.8-171.9177.30000114.7H55 Q57 D58 D77 N78 K79 V103H55-S75 WeakPolarHBondContact CE1-CB 3.38Å; H55-S75 VanDerWaalsContact CG-CB 3.5Å; H55-S75 WeakPolarHBondContact ND1-CB 3.37Å; Q57-S75 PolarHBondContact O-OG 3.24Å; D58-S75 WeakPolarHBondContact O-CA 3.21Å; D58-S75 VanDerWaalsContact O-CB 3.3Å; D58-S75 WeakPolarHBondContact O-CB 3.43Å; D58-S75 PolarHBondContact O-OG 2.92Å; S75-D77 VanDerWaalsContact CB-OD1 3.22Å; S75-D77 WeakPolarHBondContact CB-OD1 3.47Å; S75-D77 PolarHBondContact O-N 3.31Å; S75-D77 PolarHBondContact OG-N 2.94Å; S75-D77 VanDerWaalsContact OG-N 3.15Å; S75-D77 PolarHBondContact OG-OD1 3.18Å; S75-N78 PolarHBondContact O-N 2.92Å; S75-K79 PolarHBondContact N-O 2.96Å; S75-V103 PolarHBondContact N-O 2.83Å; S75-V103 PolarHBondContact O-N 2.59Å
76Y98.7Very high95.8Very high83 Ų8339 Ų3933%0.32519%0.19SC..THydrogen-bonded Turntrans-60.6-14166.1-91.637000114D58 K60 N78 T102 W104D58-Y76 HydrophobicContact CB-CD1 4.3Å; D58-Y76 HydrophobicContact CB-CD2 4.43Å; D58-Y76 HydrophobicContact CB-CG 4.05Å; D58-Y76 PolarHBondContact O-N 2.69Å; K60-Y76 HydrophobicContact CD-CD1 4.2Å; K60-Y76 HydrophobicContact CD-CE1 3.96Å; K60-Y76 HydrophobicContact CG-CD1 3.76Å; K60-Y76 HydrophobicContact CG-CE1 3.78Å; Y76-N78 PolarHBondContact O-N 3.32Å; Y76-N78 PolarHBondContact O-OD1 2.94Å; Y76-T102 HydrophobicContact CD1-CG2 3.2Å; Y76-T102 HydrophobicContact CE1-CG2 3.34Å; Y76-T102 HydrophobicContact CG-CG2 4.06Å; Y76-W104 AromaticContact CE1-CH2 3.92Å; Y76-W104 HydrophobicContact CE1-CH2 3.92Å; Y76-W104 AromaticContact CE1-CZ2 3.95Å; Y76-W104 HydrophobicContact CE1-CZ2 3.95Å; Y76-W104 HydrophobicContact CE1-CZ3 4.28Å; Y76-W104 AromaticContact CZ-CH2 3.99Å; Y76-W104 WeakPolarHBondContact OH-CH2 3.36Å
77D98.7Very high95.3Very high20 Ų2044.7 Ų44.711%0.10722%0.217CC..THydrogen-bonded Turntrans-83.913.3174.2717.2000114.1H55 S56 Q57 S75 K79H55-D77 VanDerWaalsContact CA-OD2 3.24Å; H55-D77 WeakPolarHBondContact CA-OD2 3.39Å; H55-D77 WeakPolarHBondContact CB-OD2 3.42Å; H55-D77 IonicContact CE1-OD1 3.84Å; H55-D77 IonicContact CG-OD2 3.46Å; H55-D77 IonicContact ND1-OD1 3.69Å; H55-D77 PolarHBondContact ND1-OD1 2.72Å; H55-D77 IonicContact ND1-OD2 3.4Å; H55-D77 PolarHBondContact ND1-OD2 2.77Å; S56-D77 PolarHBondContact N-OD2 2.93Å; S56-D77 VanDerWaalsContact OG-CB 3.23Å; S56-D77 WeakPolarHBondContact OG-CB 3.39Å; S56-D77 PolarHBondContact OG-OD2 3.08Å; Q57-D77 HydrophobicContact CB-CB 4.06Å; Q57-D77 HydrophobicContact CG-CB 4.08Å; S75-D77 VanDerWaalsContact CB-OD1 3.22Å; S75-D77 WeakPolarHBondContact CB-OD1 3.47Å; S75-D77 PolarHBondContact O-N 3.31Å; S75-D77 PolarHBondContact OG-N 2.94Å; S75-D77 VanDerWaalsContact OG-N 3.15Å; S75-D77 PolarHBondContact OG-OD1 3.18Å; D77-K79 PolarHBondContact O-N 2.87Å; D77-K79 VanDerWaalsContact OD1-CB 3.32Å; D77-K79 WeakPolarHBondContact OD1-CB 3.4Å; D77-K79 PolarHBondContact OD1-N 2.85Å; D77-K79 VanDerWaalsContact OD1-N 3.16Å
78N98.7Very high95.2Very high50 Ų5045.1 Ų45.127%0.26722%0.224SC..SBendtrans69.69.5176.6-46-13.6000114.2S75 Y76 D100 S101 T102S75-N78 PolarHBondContact O-N 2.92Å; Y76-N78 PolarHBondContact O-N 3.32Å; Y76-N78 PolarHBondContact O-OD1 2.94Å; N78-D100 PolarHBondContact ND2-O 3.35Å; N78-S101 WeakPolarHBondContact CA-O 3.48Å; N78-S101 WeakPolarHBondContact CB-O 3.24Å; N78-S101 VanDerWaalsContact CG-CA 3.43Å; N78-S101 VanDerWaalsContact OD1-CA 3.24Å; N78-S101 WeakPolarHBondContact OD1-CA 3.25Å; N78-S101 PolarHBondContact OD1-O 3.27Å; N78-T102 PolarHBondContact OD1-N 3.1Å
79K98.6Very high95.7Very high68 Ų6847.9 Ų47.930%0.29623%0.233SC..  trans-109.8159.3-175.8-61.5165.7171.7-160.20111.9S75 D77 Q95 T97S75-K79 PolarHBondContact N-O 2.96Å; D77-K79 PolarHBondContact O-N 2.87Å; D77-K79 VanDerWaalsContact OD1-CB 3.32Å; D77-K79 WeakPolarHBondContact OD1-CB 3.4Å; D77-K79 PolarHBondContact OD1-N 2.85Å; D77-K79 VanDerWaalsContact OD1-N 3.16Å; K79-Q95 HydrophobicContact CB-CG 4.4Å; K79-Q95 HydrophobicContact CD-CG 4.27Å; K79-Q95 HydrophobicContact CG-CG 4.49Å; K79-T97 HydrophobicContact CG-CG2 4.46Å
80I98.8Very high96Very high1 Ų144.2 Ų44.21%0.00522%0.215CC..EExtended strand (participates in β ladder)trans-118.5128.2166-49.7170.8000106.5V72 S73 T74 Q95 L96 V103 A106 L115 S117 W127V72-I80 HydrophobicContact CB-CG2 4.22Å; S73-I80 WeakPolarHBondContact O-CA 3.29Å; S73-I80 VanDerWaalsContact O-CG2 3.29Å; S73-I80 WeakPolarHBondContact O-CG2 3.2Å; T74-I80 HydrophobicContact CG2-CG1 4.24Å; T74-I80 HydrophobicContact CG2-CG2 4.42Å; I80-Q95 CarbonylContact O-C 3.57Å; I80-L96 HydrophobicContact CB-CB 4.04Å; I80-L96 HydrophobicContact CB-CD1 4.15Å; I80-L96 HydrophobicContact CB-CG 4.23Å; I80-L96 HydrophobicContact CD1-CD1 4.34Å; I80-L96 HydrophobicContact CG2-CD1 4.14Å; I80-L96 PolarHBondContact N-O 3.08Å; I80-L96 PolarHBondContact O-N 3.14Å; I80-V103 HydrophobicContact CD1-CG1 4.15Å; I80-V103 HydrophobicContact CG1-CB 4.45Å; I80-V103 HydrophobicContact CG1-CG1 3.97Å; I80-V103 HydrophobicContact CG1-CG2 4.29Å; I80-A106 HydrophobicContact CD1-CB 4.45Å; I80-L115 HydrophobicContact CG2-CD2 4.28Å; I80-S117 WeakPolarHBondContact CD1-OG 3.44Å; I80-W127 HydrophobicContact CD1-CZ2 4.21Å
81N98.6Very high96Very high0 Ų045 Ų450%022%0.224CC..EExtended strand (participates in β ladder)trans-103.2142.3170.2-71.1-44000109.1P54 H55 V72 S73 Y83 V92 Q95P54-N81 WeakPolarHBondContact CG-ND2 3.34Å; H55-N81 PolarHBondContact CD2-ND2 2.94Å; H55-N81 PolarHBondContact CE1-ND2 2.87Å; H55-N81 PolarHBondContact ND1-ND2 3.43Å; H55-N81 PolarHBondContact NE2-ND2 2.86Å; V72-N81 CarbonylContact C-O 3.56Å; V72-N81 VanDerWaalsContact CA-O 3.24Å; V72-N81 WeakPolarHBondContact CA-O 3.49Å; S73-N81 PolarHBondContact N-O 2.86Å; S73-N81 PolarHBondContact O-N 2.85Å; S73-N81 VanDerWaalsContact O-N 3.08Å; N81-Y83 HydrophobicContact CB-CD2 4.46Å; N81-Y83 HydrophobicContact CB-CE1 4.38Å; N81-Y83 HydrophobicContact CB-CE2 3.61Å; N81-Y83 WeakPolarHBondContact CB-OH 3.2Å; N81-Y83 WeakPolarHBondContact O-CE2 3.38Å; N81-V92 HydrophobicContact CB-CG1 4.12Å; N81-V92 HydrophobicContact CB-CG2 4.11Å; N81-Q95 WeakPolarHBondContact OD1-CG 3.31Å; N81-Q95 PolarHBondContact OD1-NE2 3.2Å
82V97.9Very high96Very high0 Ų047.6 Ų47.60%024%0.239CC..EExtended strand (participates in β ladder)trans-113.9129.3174-157.20000107.4V70 L71 V72 F93 I94 L96V70-V82 HydrophobicContact CG1-CG1 3.46Å; V70-V82 VanDerWaalsContact CG1-CG1 3.46Å; L71-V82 CarbonylContact O-C 3.57Å; L71-V82 VanDerWaalsContact O-CA 3.32Å; L71-V82 WeakPolarHBondContact O-CA 3.41Å; V72-V82 HydrophobicContact CG1-CB 4.36Å; V72-V82 HydrophobicContact CG1-CG1 3.87Å; V72-V82 HydrophobicContact CG1-CG2 4.15Å; V82-F93 VanDerWaalsContact C-CE1 3.47Å; V82-F93 HydrophobicContact CB-CD1 4.33Å; V82-F93 HydrophobicContact CB-CE1 3.65Å; V82-F93 HydrophobicContact CB-CZ 3.88Å; V82-F93 HydrophobicContact CG1-CD1 4.42Å; V82-F93 HydrophobicContact CG1-CE1 3.33Å; V82-F93 HydrophobicContact CG1-CZ 3.39Å; V82-F93 WeakPolarHBondContact O-CD1 3.26Å; V82-F93 PolarHBondContact O-N 3.03Å; V82-F93 VanDerWaalsContact O-N 3.07Å; V82-I94 HydrophobicContact CB-CB 4.13Å; V82-I94 HydrophobicContact CG2-CB 4.05Å; V82-I94 HydrophobicContact CG2-CG2 4.17Å; V82-I94 PolarHBondContact N-O 2.97Å; V82-I94 PolarHBondContact O-N 3.36Å; V82-L96 HydrophobicContact CG2-CD1 4.18Å; V82-L96 HydrophobicContact CG2-CD2 4.31Å; V82-L96 HydrophobicContact CG2-CG 4.09Å
83Y97.6Very high95.7Very high0 Ų050 Ų500%025%0.249CC..EExtended strand (participates in β ladder)trans-119.8147-174.3-46.8-104.7000111V35 L52 P54 V70 L71 S73 N81 A91 V92 F93V35-Y83 WeakPolarHBondContact CG2-OH 3.34Å; L52-Y83 HydrophobicContact CB-CE1 4.17Å; L52-Y83 HydrophobicContact CD1-CD1 3.4Å; L52-Y83 VanDerWaalsContact CD1-CD1 3.4Å; L52-Y83 HydrophobicContact CD1-CE1 3.59Å; L52-Y83 HydrophobicContact CD1-CG 4.42Å; P54-Y83 HydrophobicContact CG-CE1 3.8Å; P54-Y83 WeakPolarHBondContact CG-OH 3.46Å; V70-Y83 WeakPolarHBondContact CA-O 3.45Å; L71-Y83 HydrophobicContact CB-CD2 4.19Å; L71-Y83 HydrophobicContact CD2-CD2 4.14Å; L71-Y83 HydrophobicContact CG-CD2 4.22Å; L71-Y83 PolarHBondContact N-O 2.87Å; L71-Y83 PolarHBondContact O-N 2.88Å; S73-Y83 WeakPolarHBondContact OG-CE2 3.09Å; S73-Y83 PolarHBondContact OG-OH 3.18Å; N81-Y83 HydrophobicContact CB-CD2 4.46Å; N81-Y83 HydrophobicContact CB-CE1 4.38Å; N81-Y83 HydrophobicContact CB-CE2 3.61Å; N81-Y83 WeakPolarHBondContact CB-OH 3.2Å; N81-Y83 WeakPolarHBondContact O-CE2 3.38Å; Y83-A91 VanDerWaalsContact CA-O 3.25Å; Y83-A91 WeakPolarHBondContact CA-O 3.35Å; Y83-V92 HydrophobicContact CD1-CG2 3.65Å; Y83-V92 HydrophobicContact CE1-CG2 3.32Å; Y83-F93 VanDerWaalsContact C-CE1 3.49Å
84K94.7Very high95.5Very high77 Ų7750.6 Ų50.634%0.33525%0.253SS..EExtended strand (participates in β ladder)trans-142.7153.9170.8-87.5177.8174.3-175.40107.6V70 A91 F93V70-K84 HydrophobicContact CB-CG 4.45Å; V70-K84 HydrophobicContact CG1-CG 4.35Å; V70-K84 HydrophobicContact CG2-CD 4.18Å; V70-K84 HydrophobicContact CG2-CG 3.92Å; K84-A91 PolarHBondContact N-O 3.15Å; K84-A91 PolarHBondContact O-N 3.02Å; K84-F93 HydrophobicContact CB-CD1 3.78Å; K84-F93 HydrophobicContact CB-CE1 3.99Å; K84-F93 HydrophobicContact CB-CG 4.48Å; K84-F93 HydrophobicContact CD-CD1 4.09Å; K84-F93 HydrophobicContact CD-CD2 4.47Å; K84-F93 HydrophobicContact CD-CE1 3.76Å; K84-F93 HydrophobicContact CD-CE2 4.17Å; K84-F93 HydrophobicContact CD-CG 4.45Å; K84-F93 HydrophobicContact CD-CZ 3.82Å; K84-F93 HydrophobicContact CG-CD1 3.85Å; K84-F93 HydrophobicContact CG-CE1 3.52Å; K84-F93 HydrophobicContact CG-CZ 4.06Å
85E93.8Very high95.4Very high101 Ų10154.3 Ų54.347%0.47227%0.27SS..EExtended strand (participates in β ladder)trans-67.4128.7165.3-170.4172.7-140.700109.6W90E85-W90 HydrophobicContact CB-CD2 4.38Å; E85-W90 HydrophobicContact CB-CZ2 4.11Å
86E88.1Confident95.4Very high117 Ų11754.6 Ų54.655%0.54727%0.271SS..EExtended strand (participates in β ladder)trans-121.1112169.9-71-165.5176.700108.9D88 D89E86-D88 PolarHBondContact O-N 2.87Å; E86-D89 PolarHBondContact N-O 2.91Å; E86-D89 PolarHBondContact O-N 2.84Å
87I85.6Confident95.3Very high157 Ų15755.1 Ų55.181%0.80528%0.283SS*.THydrogen-bonded Turntrans66-94.1-178-47.5171.7000110.4
88D87.5Confident95.2Very high147 Ų14755.9 Ų55.979%0.78630%0.296SS*.THydrogen-bonded Turntrans-131.715.7-173.7-58.8-47.1000111.8E86E86-D88 PolarHBondContact O-N 2.87Å
89D93.1Very high95.2Very high85 Ų8554 Ų5446%0.45529%0.285SS..EExtended strand (participates in β ladder)trans-148.6161175.1-162.11000110.8S50 E86S50-D89 VanDerWaalsContact CB-OD1 3.28Å; S50-D89 WeakPolarHBondContact CB-OD1 3.4Å; S50-D89 PolarHBondContact OG-OD1 2.82Å; E86-D89 PolarHBondContact N-O 2.91Å; E86-D89 PolarHBondContact O-N 2.84Å
90W96.7Very high95.2Very high7 Ų757.4 Ų57.43%0.02731%0.307CS..EExtended strand (participates in β ladder)trans-86.3137.5174.9-7471.3000110.8L25 L37 L52 W64 E69 L71 E85L25-W90 HydrophobicContact CD1-CH2 4.48Å; L25-W90 HydrophobicContact CD1-CZ2 3.77Å; L37-W90 HydrophobicContact CD1-CD2 4.33Å; L37-W90 HydrophobicContact CD1-CE3 4.49Å; L37-W90 HydrophobicContact CD2-CB 4.49Å; L37-W90 HydrophobicContact CD2-CD2 4.45Å; L37-W90 HydrophobicContact CD2-CG 4.35Å; L37-W90 HydrophobicContact CG-CD2 3.83Å; L37-W90 HydrophobicContact CG-CE3 4.3Å; L37-W90 HydrophobicContact CG-CG 3.89Å; L52-W90 HydrophobicContact CD1-CB 3.75Å; L52-W90 WeakPolarHBondContact CD2-O 3.24Å; W64-W90 AromaticContact CH2-CH2 3.7Å; W64-W90 HydrophobicContact CH2-CH2 3.7Å; W64-W90 HydrophobicContact CH2-CZ2 4.02Å; W64-W90 HydrophobicContact CH2-CZ3 4.23Å; W64-W90 AromaticContact CZ3-CH2 3.47Å; W64-W90 HydrophobicContact CZ3-CH2 3.47Å; W64-W90 VanDerWaalsContact CZ3-CH2 3.47Å; W64-W90 HydrophobicContact CZ3-CZ2 4.17Å; W64-W90 HydrophobicContact CZ3-CZ3 4.04Å; E69-W90 HydrophobicContact CB-CH2 4.09Å; E69-W90 WeakPolarHBondContact O-CH2 3.46Å; L71-W90 HydrophobicContact CB-CZ3 4.24Å; E85-W90 HydrophobicContact CB-CD2 4.38Å; E85-W90 HydrophobicContact CB-CZ2 4.11Å
91A96.7Very high95.2Very high31 Ų3158.8 Ų58.826%0.25632%0.316SS..EExtended strand (participates in β ladder)trans-133153.7177.200000111.4Y83 K84 F93Y83-A91 VanDerWaalsContact CA-O 3.25Å; Y83-A91 WeakPolarHBondContact CA-O 3.35Å; K84-A91 PolarHBondContact N-O 3.15Å; K84-A91 PolarHBondContact O-N 3.02Å; A91-F93 PolarHBondContact O-N 3.02Å
92V96.6Very high95.2Very high53 Ų5359.5 Ų59.532%0.32132%0.321SS..EExtended strand (participates in β ladder)trans-73108.9163.8178.20000107.7P54 N81 Y83 I94P54-V92 HydrophobicContact CB-CG2 3.51Å; P54-V92 HydrophobicContact CG-CG2 3.65Å; N81-V92 HydrophobicContact CB-CG1 4.12Å; N81-V92 HydrophobicContact CB-CG2 4.11Å; Y83-V92 HydrophobicContact CD1-CG2 3.65Å; Y83-V92 HydrophobicContact CE1-CG2 3.32Å; V92-I94 WeakPolarHBondContact CG1-O 3.41Å
93F92.2Very high95.3Very high51 Ų5159.5 Ų59.522%0.22432%0.321CS..EExtended strand (participates in β ladder)trans-92.4-26.9175.776.4-80.7000111.9V70 V82 Y83 K84 A91 W129V70-F93 HydrophobicContact CG1-CE1 3.99Å; V70-F93 HydrophobicContact CG1-CZ 4.01Å; V82-F93 VanDerWaalsContact C-CE1 3.47Å; V82-F93 HydrophobicContact CB-CD1 4.33Å; V82-F93 HydrophobicContact CB-CE1 3.65Å; V82-F93 HydrophobicContact CB-CZ 3.88Å; V82-F93 HydrophobicContact CG1-CD1 4.42Å; V82-F93 HydrophobicContact CG1-CE1 3.33Å; V82-F93 HydrophobicContact CG1-CZ 3.39Å; V82-F93 WeakPolarHBondContact O-CD1 3.26Å; V82-F93 PolarHBondContact O-N 3.03Å; V82-F93 VanDerWaalsContact O-N 3.07Å; Y83-F93 VanDerWaalsContact C-CE1 3.49Å; K84-F93 HydrophobicContact CB-CD1 3.78Å; K84-F93 HydrophobicContact CB-CE1 3.99Å; K84-F93 HydrophobicContact CB-CG 4.48Å; K84-F93 HydrophobicContact CD-CD1 4.09Å; K84-F93 HydrophobicContact CD-CD2 4.47Å; K84-F93 HydrophobicContact CD-CE1 3.76Å; K84-F93 HydrophobicContact CD-CE2 4.17Å; K84-F93 HydrophobicContact CD-CG 4.45Å; K84-F93 HydrophobicContact CD-CZ 3.82Å; K84-F93 HydrophobicContact CG-CD1 3.85Å; K84-F93 HydrophobicContact CG-CE1 3.52Å; K84-F93 HydrophobicContact CG-CZ 4.06Å; A91-F93 PolarHBondContact O-N 3.02Å; F93-W129 HydrophobicContact CE2-CH2 4Å; F93-W129 HydrophobicContact CE2-CZ3 4.18Å
94I95Very high95.3Very high14 Ų1462.6 Ų62.67%0.07233%0.332CS..EExtended strand (participates in β ladder)trans-138.5138174.9-66165.1000110.6V82 V92 L96 W129V82-I94 HydrophobicContact CB-CB 4.13Å; V82-I94 HydrophobicContact CG2-CB 4.05Å; V82-I94 HydrophobicContact CG2-CG2 4.17Å; V82-I94 PolarHBondContact N-O 2.97Å; V82-I94 PolarHBondContact O-N 3.36Å; V92-I94 WeakPolarHBondContact CG1-O 3.41Å; I94-L96 HydrophobicContact CG2-CD2 3.34Å; I94-L96 HydrophobicContact CG2-CG 4.34Å; I94-W129 HydrophobicContact CD1-CH2 3.99Å; I94-W129 HydrophobicContact CD1-CZ3 3.46Å; I94-W129 VanDerWaalsContact CD1-CZ3 3.46Å
95Q96.9Very high95.5Very high79 Ų7960.2 Ų60.237%0.36932%0.322SS..EExtended strand (participates in β ladder)trans-113.7122.1166.6179.7166105.400109.6K79 I80 N81 T97K79-Q95 HydrophobicContact CB-CG 4.4Å; K79-Q95 HydrophobicContact CD-CG 4.27Å; K79-Q95 HydrophobicContact CG-CG 4.49Å; I80-Q95 CarbonylContact O-C 3.57Å; N81-Q95 WeakPolarHBondContact OD1-CG 3.31Å; N81-Q95 PolarHBondContact OD1-NE2 3.2Å; Q95-T97 HydrophobicContact CG-CG2 4.34Å
96L98.2Very high95.7Very high5 Ų555.4 Ų55.43%0.02630%0.3CS..EExtended strand (participates in β ladder)trans-91.7119.9176.2-40.9179.9000109.3I80 V82 I94 L115 W127 W139I80-L96 HydrophobicContact CB-CB 4.04Å; I80-L96 HydrophobicContact CB-CD1 4.15Å; I80-L96 HydrophobicContact CB-CG 4.23Å; I80-L96 HydrophobicContact CD1-CD1 4.34Å; I80-L96 HydrophobicContact CG2-CD1 4.14Å; I80-L96 PolarHBondContact N-O 3.08Å; I80-L96 PolarHBondContact O-N 3.14Å; V82-L96 HydrophobicContact CG2-CD1 4.18Å; V82-L96 HydrophobicContact CG2-CD2 4.31Å; V82-L96 HydrophobicContact CG2-CG 4.09Å; I94-L96 HydrophobicContact CG2-CD2 3.34Å; I94-L96 HydrophobicContact CG2-CG 4.34Å; L96-L115 HydrophobicContact CD1-CD2 3.7Å; L96-W127 HydrophobicContact CB-CD2 4.45Å; L96-W127 HydrophobicContact CB-CE3 4.14Å; L96-W127 HydrophobicContact CB-CH2 3.98Å; L96-W127 HydrophobicContact CB-CZ2 4.29Å; L96-W127 HydrophobicContact CB-CZ3 3.89Å; L96-W127 HydrophobicContact CD1-CB 4.48Å; L96-W127 HydrophobicContact CD1-CD2 3.87Å; L96-W127 HydrophobicContact CD1-CE3 4.12Å; L96-W127 HydrophobicContact CD1-CG 4Å; L96-W127 HydrophobicContact CD2-CE3 4.44Å; L96-W127 HydrophobicContact CG-CE3 4.47Å; L96-W139 HydrophobicContact CD1-CB 4.26Å; L96-W139 HydrophobicContact CD2-CB 3.52Å; L96-W139 HydrophobicContact CD2-CG 4.35Å
97T97.2Very high96.2Very high95 Ų9551.7 Ų51.758%0.58328%0.282SS*.  trans-114.1139.9173.558.60000109.1K79 Q95K79-T97 HydrophobicContact CG-CG2 4.46Å; Q95-T97 HydrophobicContact CG-CG2 4.34Å
98G97.2Very high96.9Very high35 Ų3544.7 Ų44.736%0.36125%0.246SC..  trans158.5-18.1174.400000114.4K125G98-K125 VanDerWaalsContact C-CE 3.45Å; G98-K125 WeakPolarHBondContact O-CE 3.49Å; G98-K125 PolarHBondContact O-NZ 3.35Å
99H98.7Very high97.3Very high11 Ų1138 Ų385%0.05121%0.211CC..  trans-75.9144.3164.9-80.6-66.6000110.5V103 S117 S119 D121 C123H99-V103 HydrophobicContact CB-CG2 3.78Å; H99-S117 PolarHBondContact NE2-OG 2.91Å; H99-S119 VanDerWaalsContact CE1-CB 3.48Å; H99-S119 WeakPolarHBondContact CE1-CB 3.25Å; H99-S119 WeakPolarHBondContact ND1-CB 3.23Å; H99-D121 WeakPolarHBondContact CA-OD2 3.34Å; H99-D121 WeakPolarHBondContact CB-OD2 3.47Å; H99-D121 IonicContact CE1-OD1 3.31Å; H99-D121 IonicContact CE1-OD2 2.67Å; H99-D121 IonicContact CG-OD2 3.91Å; H99-D121 IonicContact ND1-OD1 3.69Å; H99-D121 PolarHBondContact ND1-OD1 2.84Å; H99-D121 IonicContact ND1-OD2 3.15Å; H99-D121 PolarHBondContact ND1-OD2 2.96Å; H99-C123 PolarHBondContact CE1-O 2.79Å
100D98.5Very high97.4Very high140 Ų14036.2 Ų36.275%0.74920%0.204SC*.SBendtrans-99.7-6.1-175.9-67.5-42.6000113N78 D121N78-D100 PolarHBondContact ND2-O 3.35Å; D100-D121 HydrophobicContact CB-CB 4.19Å; D100-D121 PolarHBondContact N-OD2 2.93Å
101S98.6Very high97.2Very high29 Ų2938.6 Ų38.620%0.20322%0.221CC..SBendtrans-146.4-178.3174.9-164.30000110.1N78 V103 S119 D120N78-S101 WeakPolarHBondContact CA-O 3.48Å; N78-S101 WeakPolarHBondContact CB-O 3.24Å; N78-S101 VanDerWaalsContact CG-CA 3.43Å; N78-S101 VanDerWaalsContact OD1-CA 3.24Å; N78-S101 WeakPolarHBondContact OD1-CA 3.25Å; N78-S101 PolarHBondContact OD1-O 3.27Å; S101-V103 PolarHBondContact O-N 2.84Å; S101-S119 PolarHBondContact O-OG 2.92Å; S101-D120 WeakPolarHBondContact OG-CB 3.37Å; S101-D120 PolarHBondContact OG-OD2 3.3Å
102T98.7Very high97.1Very high16 Ų1637.2 Ų37.210%0.09821%0.21CC..  trans-43130-176.3-72.20000112.5Y76 N78 W104 S119 D120Y76-T102 HydrophobicContact CD1-CG2 3.2Å; Y76-T102 HydrophobicContact CE1-CG2 3.34Å; Y76-T102 HydrophobicContact CG-CG2 4.06Å; N78-T102 PolarHBondContact OD1-N 3.1Å; T102-W104 HydrophobicContact CG2-CD2 4.08Å; T102-W104 HydrophobicContact CG2-CG 4.12Å; T102-W104 HydrophobicContact CG2-CZ2 4.29Å; T102-S119 CarbonylContact O-C 3.55Å; T102-S119 WeakPolarHBondContact O-CA 3.39Å; T102-S119 VanDerWaalsContact O-CB 3.22Å; T102-S119 WeakPolarHBondContact O-CB 3.3Å; T102-S119 PolarHBondContact O-OG 3.27Å; T102-D120 PolarHBondContact O-N 2.8Å
103V98.9Very high96.9Very high0 Ų038.5 Ų38.50%022%0.215CC..EExtended strand (participates in β ladder)trans-93.9114.8171.4-168.50000108.6T74 S75 I80 H99 S101 C118T74-V103 VanDerWaalsContact CB-O 3.3Å; T74-V103 WeakPolarHBondContact CB-O 3.24Å; T74-V103 HydrophobicContact CG2-CB 4.36Å; T74-V103 HydrophobicContact CG2-CG1 3.65Å; T74-V103 PolarHBondContact OG1-O 3.11Å; S75-V103 PolarHBondContact N-O 2.83Å; S75-V103 PolarHBondContact O-N 2.59Å; I80-V103 HydrophobicContact CD1-CG1 4.15Å; I80-V103 HydrophobicContact CG1-CB 4.45Å; I80-V103 HydrophobicContact CG1-CG1 3.97Å; I80-V103 HydrophobicContact CG1-CG2 4.29Å; H99-V103 HydrophobicContact CB-CG2 3.78Å; S101-V103 PolarHBondContact O-N 2.84Å; V103-C118 WeakPolarHBondContact CG1-O 3.02Å
104W98.8Very high97.1Very high64 Ų6436.5 Ų36.524%0.24221%0.207CC..EExtended strand (participates in β ladder)trans-85.1-44.3-174.3-75.394.3000112.3K60 T74 Y76 T102 C118 F154K60-W104 HydrophobicContact CG-CE3 4.39Å; T74-W104 PolarHBondContact OG1-O 3.24Å; T74-W104 VanDerWaalsContact OG1-O 3.13Å; Y76-W104 AromaticContact CE1-CH2 3.92Å; Y76-W104 HydrophobicContact CE1-CH2 3.92Å; Y76-W104 AromaticContact CE1-CZ2 3.95Å; Y76-W104 HydrophobicContact CE1-CZ2 3.95Å; Y76-W104 HydrophobicContact CE1-CZ3 4.28Å; Y76-W104 AromaticContact CZ-CH2 3.99Å; Y76-W104 WeakPolarHBondContact OH-CH2 3.36Å; T102-W104 HydrophobicContact CG2-CD2 4.08Å; T102-W104 HydrophobicContact CG2-CG 4.12Å; T102-W104 HydrophobicContact CG2-CZ2 4.29Å; W104-C118 PolarHBondContact N-O 2.84Å; W104-F154 WeakPolarHBondContact CB-O 3.5Å; W104-F154 AromaticContact CD2-CD1 3.84Å; W104-F154 HydrophobicContact CD2-CD1 3.84Å; W104-F154 HydrophobicContact CD2-CE1 4.37Å; W104-F154 AromaticContact CE2-CD1 3.84Å; W104-F154 AromaticContact CE2-CE1 3.92Å; W104-F154 HydrophobicContact CE3-CD1 4.18Å; W104-F154 HydrophobicContact CG-CD1 4.18Å; W104-F154 HydrophobicContact CH2-CD1 4.48Å; W104-F154 HydrophobicContact CH2-CE1 4.23Å; W104-F154 HydrophobicContact CZ2-CD1 4.19Å; W104-F154 AromaticContact CZ2-CE1 3.86Å; W104-F154 HydrophobicContact CZ2-CE1 3.86Å; W104-F154 HydrophobicContact CZ3-CD1 4.49Å
105K98.8Very high97.3Very high28 Ų2835.9 Ų35.912%0.12220%0.204CC..EExtended strand (participates in β ladder)trans-140.5146-175.9-169.474.2-174.1159.90110.6S61 S117 C118 D155 L156S61-K105 WeakPolarHBondContact OG-CD 3.22Å; S61-K105 PolarHBondContact OG-NZ 2.84Å; K105-S117 CarbonylContact O-C 3.54Å; K105-S117 VanDerWaalsContact O-CA 3.26Å; K105-S117 WeakPolarHBondContact O-CA 3.46Å; K105-C118 PolarHBondContact O-N 2.79Å; K105-D155 WeakPolarHBondContact CD-OD1 3Å; K105-D155 WeakPolarHBondContact CG-OD1 3.41Å; K105-L156 HydrophobicContact CB-CG 4.45Å; K105-L156 HydrophobicContact CG-CD1 4.34Å; K105-L156 HydrophobicContact CG-CG 4.18Å
106A98.8Very high97.4Very high0 Ų032.1 Ų32.10%019%0.186CC..EExtended strand (participates in β ladder)trans-138.3145.4160.400000109.8A63 V72 T74 I80 L115 A116A63-A106 WeakPolarHBondContact CB-O 3.46Å; V72-A106 HydrophobicContact CG2-CB 4.39Å; T74-A106 HydrophobicContact CG2-CB 3.38Å; I80-A106 HydrophobicContact CD1-CB 4.45Å; A106-L115 HydrophobicContact CB-CD1 4.04Å; A106-L115 HydrophobicContact CB-CG 4.38Å; A106-A116 CarbonylContact C-O 3.6Å; A106-A116 WeakPolarHBondContact CA-O 3.48Å; A106-A116 WeakPolarHBondContact CB-O 3.19Å
107E98.5Very high97.4Very high39 Ų3931.9 Ų31.918%0.18219%0.185CC..EExtended strand (participates in β ladder)trans-148.5134.9-177-168178.5115.600110A116 L156 W158E107-A116 PolarHBondContact N-O 3.46Å; E107-A116 PolarHBondContact O-N 2.91Å; E107-L156 HydrophobicContact CB-CD1 3.48Å; E107-L156 VanDerWaalsContact CB-CD1 3.48Å; E107-W158 PolarHBondContact O-NE1 3.35Å; E107-W158 PolarHBondContact OE1-N 3.37Å
108F98.3Very high97.5Very high10 Ų1027.3 Ų27.34%0.04416%0.157CC..EExtended strand (participates in β ladder)trans-74143.9172.6-68.6-78000110.4W64 H65 V70 V72 I114 L115 W139 W158W64-F108 WeakPolarHBondContact O-CD2 3.32Å; H65-F108 VanDerWaalsContact CA-CD2 3.45Å; H65-F108 HydrophobicContact CB-CD2 3.97Å; H65-F108 HydrophobicContact CB-CE2 3.8Å; H65-F108 HydrophobicContact CB-CG 4.37Å; H65-F108 HydrophobicContact CB-CZ 4.09Å; H65-F108 AromaticContact CD2-CD1 3.78Å; H65-F108 AromaticContact CD2-CE1 3.87Å; V70-F108 HydrophobicContact CG1-CZ 4.38Å; V72-F108 HydrophobicContact CB-CE2 4.33Å; V72-F108 HydrophobicContact CB-CZ 4.5Å; V72-F108 HydrophobicContact CG1-CE1 4.39Å; V72-F108 HydrophobicContact CG1-CE2 3.69Å; V72-F108 HydrophobicContact CG1-CZ 3.42Å; V72-F108 VanDerWaalsContact CG1-CZ 3.42Å; V72-F108 HydrophobicContact CG2-CD2 4.39Å; V72-F108 HydrophobicContact CG2-CE2 3.79Å; V72-F108 HydrophobicContact CG2-CZ 4.35Å; F108-I114 CarbonylContact C-O 3.53Å; F108-I114 WeakPolarHBondContact CA-O 3.2Å; F108-L115 HydrophobicContact CD1-CB 4.09Å; F108-L115 HydrophobicContact CD1-CD1 3.84Å; F108-L115 HydrophobicContact CD2-CD1 4.14Å; F108-L115 HydrophobicContact CE1-CB 4.11Å; F108-L115 HydrophobicContact CE1-CD1 3.88Å; F108-L115 HydrophobicContact CE1-CG 4.47Å; F108-L115 HydrophobicContact CE2-CD1 4.21Å; F108-L115 HydrophobicContact CG-CD1 3.99Å; F108-L115 HydrophobicContact CZ-CD1 4.1Å; F108-W139 HydrophobicContact CD1-CH2 4.02Å; F108-W139 HydrophobicContact CD1-CZ2 4.3Å; F108-W139 AromaticContact CE1-CH2 3.7Å; F108-W139 HydrophobicContact CE1-CH2 3.7Å; F108-W139 AromaticContact CE1-CZ2 3.54Å; F108-W139 HydrophobicContact CE1-CZ2 3.54Å; F108-W139 HydrophobicContact CZ-CZ2 4.49Å; F108-W158 VanDerWaalsContact O-CD1 3.25Å
109S96.9Very high97.6Very high6 Ų625.7 Ų25.74%0.04214%0.14CC..  trans-58.4157.4165.662.30000109.7S111 G112 D113 I114S109-S111 PolarHBondContact O-N 3.33Å; S109-S111 VanDerWaalsContact O-N 3.11Å; S109-S111 PolarHBondContact OG-OG 2.92Å; S109-G112 WeakPolarHBondContact O-CA 3.1Å; S109-G112 PolarHBondContact O-N 2.74Å; S109-G112 PolarHBondContact OG-N 3.18Å; S109-D113 PolarHBondContact OG-N 3.08Å; S109-I114 PolarHBondContact N-O 2.78Å; S109-I114 PolarHBondContact OG-N 3.3Å; S109-I114 PolarHBondContact OG-O 3.02Å
110P95Very high97.6Very high47 Ų4728 Ų2831%0.30515%0.152SC..THydrogen-bonded Turntrans-55.3-30.6177.6-29.336.4000114.4P66 H67 G112 W158 S159 P160P66-P110 WeakPolarHBondContact CG-O 3.49Å; H67-P110 PolarHBondContact NE2-O 3.04Å; P110-G112 VanDerWaalsContact C-N 3.32Å; P110-W158 HydrophobicContact CG-CB 4.43Å; P110-S159 WeakPolarHBondContact CG-O 3.21Å; P110-P160 WeakPolarHBondContact CG-O 3.37Å
111S93.5Very high97.6Very high57 Ų5722.6 Ų22.640%0.39912%0.124SC..THydrogen-bonded Turntrans-76.5-17.317473.40000114H67 S109 D113H67-S111 PolarHBondContact CD2-O 3.47Å; S109-S111 PolarHBondContact O-N 3.33Å; S109-S111 VanDerWaalsContact O-N 3.11Å; S109-S111 PolarHBondContact OG-OG 2.92Å; S111-D113 VanDerWaalsContact C-N 3.28Å; S111-D113 VanDerWaalsContact CB-OD2 3.29Å; S111-D113 WeakPolarHBondContact CB-OD2 3.34Å; S111-D113 PolarHBondContact O-N 3.11Å; S111-D113 PolarHBondContact OG-N 3.44Å; S111-D113 PolarHBondContact OG-OD2 3.42Å
112G94.3Very high97.6Very high2 Ų227.8 Ų27.82%0.02114%0.139CC..SBendtrans82.4-7.4-17600000115.2H65 S109 P110 I114 W139H65-G112 VanDerWaalsContact NE2-CA 3.29Å; H65-G112 WeakPolarHBondContact NE2-CA 3.41Å; H65-G112 PolarHBondContact NE2-O 3.18Å; S109-G112 WeakPolarHBondContact O-CA 3.1Å; S109-G112 PolarHBondContact O-N 2.74Å; S109-G112 PolarHBondContact OG-N 3.18Å; P110-G112 VanDerWaalsContact C-N 3.32Å; G112-I114 PolarHBondContact O-N 3.16Å; G112-W139 WeakPolarHBondContact O-CH2 3.45Å
113D92.7Very high97.6Very high81 Ų8127.8 Ų27.843%0.43314%0.139SC..SBendtrans-77.6-23.9-172.5-58.4-56.3000114.3S109 S111 W139 L184S109-D113 PolarHBondContact OG-N 3.08Å; S111-D113 VanDerWaalsContact C-N 3.28Å; S111-D113 VanDerWaalsContact CB-OD2 3.29Å; S111-D113 WeakPolarHBondContact CB-OD2 3.34Å; S111-D113 PolarHBondContact O-N 3.11Å; S111-D113 PolarHBondContact OG-N 3.44Å; S111-D113 PolarHBondContact OG-OD2 3.42Å; D113-W139 WeakPolarHBondContact O-CZ3 3.21Å; D113-L184 HydrophobicContact CB-CB 4.48Å; D113-L184 HydrophobicContact CB-CD2 3.92Å; D113-L184 WeakPolarHBondContact O-CD2 3.48Å
114I96.5Very high97.6Very high9 Ų927.8 Ų27.85%0.04614%0.139CC..EExtended strand (participates in β ladder)trans-122.2127.7-178.4-57.8178000108.9F108 S109 G112 L126 W127 I142 W158 M179 L184 L193F108-I114 CarbonylContact C-O 3.53Å; F108-I114 WeakPolarHBondContact CA-O 3.2Å; S109-I114 PolarHBondContact N-O 2.78Å; S109-I114 PolarHBondContact OG-N 3.3Å; S109-I114 PolarHBondContact OG-O 3.02Å; G112-I114 PolarHBondContact O-N 3.16Å; I114-L126 HydrophobicContact CG2-CB 4.03Å; I114-L126 HydrophobicContact CG2-CD2 4.27Å; I114-W127 WeakPolarHBondContact CA-O 3.32Å; I114-I142 HydrophobicContact CD1-CD1 4.44Å; I114-I142 HydrophobicContact CG1-CD1 4.38Å; I114-W158 HydrophobicContact CB-CZ2 4.35Å; I114-W158 HydrophobicContact CG2-CH2 4.18Å; I114-W158 HydrophobicContact CG2-CZ2 3.91Å; I114-M179 HydrophobicContact CD1-CE 3.74Å; I114-L184 HydrophobicContact CD1-CB 4.16Å; I114-L184 HydrophobicContact CG1-CB 4.12Å; I114-L184 HydrophobicContact CG1-CD1 4.31Å; I114-L184 HydrophobicContact CG1-CD2 4.47Å; I114-L193 HydrophobicContact CD1-CD2 4.2Å
115L98.3Very high97.6Very high0 Ų025.9 Ų25.90%013%0.133CC..EExtended strand (participates in β ladder)trans-95.5128.2164.718072.5000108.3V72 I80 L96 A106 F108 L126 W127 W139V72-L115 HydrophobicContact CG1-CD1 4.21Å; V72-L115 HydrophobicContact CG1-CD2 4Å; V72-L115 HydrophobicContact CG2-CD1 3.97Å; I80-L115 HydrophobicContact CG2-CD2 4.28Å; L96-L115 HydrophobicContact CD1-CD2 3.7Å; A106-L115 HydrophobicContact CB-CD1 4.04Å; A106-L115 HydrophobicContact CB-CG 4.38Å; F108-L115 HydrophobicContact CD1-CB 4.09Å; F108-L115 HydrophobicContact CD1-CD1 3.84Å; F108-L115 HydrophobicContact CD2-CD1 4.14Å; F108-L115 HydrophobicContact CE1-CB 4.11Å; F108-L115 HydrophobicContact CE1-CD1 3.88Å; F108-L115 HydrophobicContact CE1-CG 4.47Å; F108-L115 HydrophobicContact CE2-CD1 4.21Å; F108-L115 HydrophobicContact CG-CD1 3.99Å; F108-L115 HydrophobicContact CZ-CD1 4.1Å; L115-L126 CarbonylContact O-C 3.47Å; L115-L126 WeakPolarHBondContact O-CA 3.28Å; L115-W127 HydrophobicContact CB-CB 4.19Å; L115-W127 PolarHBondContact N-O 3.4Å; L115-W127 VanDerWaalsContact O-CD1 3.28Å; L115-W127 PolarHBondContact O-N 2.97Å; L115-W139 HydrophobicContact CB-CE3 4.19Å; L115-W139 HydrophobicContact CB-CH2 4.45Å; L115-W139 HydrophobicContact CB-CZ3 3.97Å
116A98.8Very high97.6Very high0 Ų024.5 Ų24.50%013%0.127CC..EExtended strand (participates in β ladder)trans-100.8140.4167.600000109.6A106 E107 K125 L126 L156 W158 L165A106-A116 CarbonylContact C-O 3.6Å; A106-A116 WeakPolarHBondContact CA-O 3.48Å; A106-A116 WeakPolarHBondContact CB-O 3.19Å; E107-A116 PolarHBondContact N-O 3.46Å; E107-A116 PolarHBondContact O-N 2.91Å; A116-K125 CarbonylContact C-O 3.33Å; A116-K125 WeakPolarHBondContact CA-O 3.38Å; A116-L126 HydrophobicContact CB-CD2 3.62Å; A116-L156 HydrophobicContact CB-CD1 4.17Å; A116-L156 HydrophobicContact CB-CD2 3.77Å; A116-W158 HydrophobicContact CB-CZ2 3.73Å; A116-L165 HydrophobicContact CB-CD1 4.12Å; A116-L165 HydrophobicContact CB-CD2 3.8Å
117S98.9Very high97.5Very high0 Ų025 Ų250%013%0.129CC..EExtended strand (participates in β ladder)trans-135.9142.9173.262.50000111.9I80 H99 K105 I124 K125 W127I80-S117 WeakPolarHBondContact CD1-OG 3.44Å; H99-S117 PolarHBondContact NE2-OG 2.91Å; K105-S117 CarbonylContact O-C 3.54Å; K105-S117 VanDerWaalsContact O-CA 3.26Å; K105-S117 WeakPolarHBondContact O-CA 3.46Å; S117-I124 CarbonylContact O-C 3.58Å; S117-I124 WeakPolarHBondContact O-CA 3.45Å; S117-I124 WeakPolarHBondContact O-CG2 3.41Å; S117-K125 PolarHBondContact N-O 2.92Å; S117-K125 PolarHBondContact O-N 2.96Å; S117-W127 PolarHBondContact OG-NE1 2.79Å
118C98.8Very high97.4Very high0 Ų023.1 Ų23.10%012%0.12CC..EExtended strand (participates in β ladder)trans-123.8150.617768.10000112.7V103 W104 K105 I124 I153 L156V103-C118 WeakPolarHBondContact CG1-O 3.02Å; W104-C118 PolarHBondContact N-O 2.84Å; K105-C118 PolarHBondContact O-N 2.79Å; C118-I124 HydrophobicContact CB-CG1 4.12Å; C118-I153 HydrophobicContact CB-CB 3.77Å; C118-I153 HydrophobicContact CB-CG2 3.46Å; C118-I153 VanDerWaalsContact CB-CG2 3.46Å; C118-I153 PolarHBondContact SG-O 2.96Å; C118-L156 HydrophobicContact CB-CD2 3.89Å
119S98.9Very high97.1Very high0 Ų025.5 Ų25.50%013%0.129CC..EExtended strand (participates in β ladder)trans-143.7163.6-167.3170.50000113.5H99 S101 T102 D121 R122 C123 I153H99-S119 VanDerWaalsContact CE1-CB 3.48Å; H99-S119 WeakPolarHBondContact CE1-CB 3.25Å; H99-S119 WeakPolarHBondContact ND1-CB 3.23Å; S101-S119 PolarHBondContact O-OG 2.92Å; T102-S119 CarbonylContact O-C 3.55Å; T102-S119 WeakPolarHBondContact O-CA 3.39Å; T102-S119 VanDerWaalsContact O-CB 3.22Å; T102-S119 WeakPolarHBondContact O-CB 3.3Å; T102-S119 PolarHBondContact O-OG 3.27Å; S119-D121 WeakPolarHBondContact CB-OD1 3.33Å; S119-D121 PolarHBondContact O-N 3.34Å; S119-D121 VanDerWaalsContact OG-CG 3.22Å; S119-D121 PolarHBondContact OG-N 3.13Å; S119-D121 PolarHBondContact OG-OD1 3.34Å; S119-R122 PolarHBondContact O-N 2.85Å; S119-R122 VanDerWaalsContact O-N 3.17Å; S119-C123 PolarHBondContact N-O 2.84Å; S119-I153 PolarHBondContact O-N 3.5Å; S119-I153 VanDerWaalsContact O-N 3.15Å
120D98.8Very high96.5Very high59 Ų5926.9 Ų26.932%0.31613%0.134SC..THydrogen-bonded Turntrans-63.8-16.6165.9-17562.5000114S101 T102 R122 T152S101-D120 WeakPolarHBondContact OG-CB 3.37Å; S101-D120 PolarHBondContact OG-OD2 3.3Å; T102-D120 PolarHBondContact O-N 2.8Å; D120-R122 PolarHBondContact O-N 2.92Å; D120-R122 VanDerWaalsContact O-N 3.08Å; D120-T152 HydrophobicContact CB-CG2 3.88Å; D120-T152 WeakPolarHBondContact OD1-CB 3.23Å; D120-T152 WeakPolarHBondContact OD1-CG2 3.41Å; D120-T152 PolarHBondContact OD1-OG1 3.35Å
121D98.7Very high95.1Very high27 Ų2725.6 Ų25.614%0.14413%0.13CC..THydrogen-bonded Turntrans-71.13.9169.37310.5000113.5H99 D100 S119 C123H99-D121 WeakPolarHBondContact CA-OD2 3.34Å; H99-D121 WeakPolarHBondContact CB-OD2 3.47Å; H99-D121 IonicContact CE1-OD1 3.31Å; H99-D121 IonicContact CE1-OD2 2.67Å; H99-D121 IonicContact CG-OD2 3.91Å; H99-D121 IonicContact ND1-OD1 3.69Å; H99-D121 PolarHBondContact ND1-OD1 2.84Å; H99-D121 IonicContact ND1-OD2 3.15Å; H99-D121 PolarHBondContact ND1-OD2 2.96Å; D100-D121 HydrophobicContact CB-CB 4.19Å; D100-D121 PolarHBondContact N-OD2 2.93Å; S119-D121 WeakPolarHBondContact CB-OD1 3.33Å; S119-D121 PolarHBondContact O-N 3.34Å; S119-D121 VanDerWaalsContact OG-CG 3.22Å; S119-D121 PolarHBondContact OG-N 3.13Å; S119-D121 PolarHBondContact OG-OD1 3.34Å; D121-C123 PolarHBondContact O-N 2.86Å; D121-C123 PolarHBondContact O-SG 2.94Å; D121-C123 WeakPolarHBondContact OD1-CA 3.44Å; D121-C123 WeakPolarHBondContact OD1-CB 3.26Å; D121-C123 PolarHBondContact OD1-N 2.95Å
122R98.7Very high93.5Very high138 Ų13827.4 Ų27.452%0.52115%0.148SC..SBendtrans67.718176.4-39.4168.5-149.9167.110.4113S119 D120 I150 R151S119-R122 PolarHBondContact O-N 2.85Å; S119-R122 VanDerWaalsContact O-N 3.17Å; D120-R122 PolarHBondContact O-N 2.92Å; D120-R122 VanDerWaalsContact O-N 3.08Å; R122-I150 WeakPolarHBondContact CD-O 3.5Å; R122-R151 WeakPolarHBondContact CG-O 3.36Å
123C98.6Very high91.7Very high16 Ų1632.6 Ų32.611%0.10818%0.183CC..  trans-114.7150.9178.9-57.40000111H99 S119 D121 T144 L145 T146H99-C123 PolarHBondContact CE1-O 2.79Å; S119-C123 PolarHBondContact N-O 2.84Å; D121-C123 PolarHBondContact O-N 2.86Å; D121-C123 PolarHBondContact O-SG 2.94Å; D121-C123 WeakPolarHBondContact OD1-CA 3.44Å; D121-C123 WeakPolarHBondContact OD1-CB 3.26Å; D121-C123 PolarHBondContact OD1-N 2.95Å; C123-T144 HydrophobicContact CB-CG2 3.92Å; C123-L145 WeakPolarHBondContact CA-O 3.18Å; C123-T146 PolarHBondContact SG-OG1 3.41Å; C123-T146 VanDerWaalsContact SG-OG1 3.35Å
124I98.9Very high89.9Confident0 Ų030.7 Ų30.70%018%0.176CC..EExtended strand (participates in β ladder)trans-104.4133160-58.3169.1000107.1S117 C118 L126 T144 L145 I153 L156 L165 S167 Y177S117-I124 CarbonylContact O-C 3.58Å; S117-I124 WeakPolarHBondContact O-CA 3.45Å; S117-I124 WeakPolarHBondContact O-CG2 3.41Å; C118-I124 HydrophobicContact CB-CG1 4.12Å; I124-L126 HydrophobicContact CG2-CD2 4.26Å; I124-T144 CarbonylContact O-C 3.55Å; I124-T144 WeakPolarHBondContact O-CA 3.42Å; I124-L145 HydrophobicContact CB-CB 4.17Å; I124-L145 HydrophobicContact CB-CD1 4.33Å; I124-L145 HydrophobicContact CB-CG 4.42Å; I124-L145 HydrophobicContact CG2-CD1 4.36Å; I124-L145 PolarHBondContact N-O 2.88Å; I124-L145 PolarHBondContact O-N 3.06Å; I124-I153 HydrophobicContact CD1-CD1 4.39Å; I124-I153 HydrophobicContact CG1-CD1 3.74Å; I124-L156 HydrophobicContact CG2-CD2 4.38Å; I124-L165 HydrophobicContact CG2-CD2 3.99Å; I124-S167 VanDerWaalsContact CD1-CB 3.49Å; I124-Y177 HydrophobicContact CD1-CD2 4.18Å; I124-Y177 HydrophobicContact CD1-CE2 3.37Å
125K98.8Very high88.3Confident24 Ų2441 Ų4110%0.10422%0.22CC..EExtended strand (participates in β ladder)trans-110135.5171-71.2177.2-172.4-83.10109.5G98 A116 S117 W127 A143 T144G98-K125 VanDerWaalsContact C-CE 3.45Å; G98-K125 WeakPolarHBondContact O-CE 3.49Å; G98-K125 PolarHBondContact O-NZ 3.35Å; A116-K125 CarbonylContact C-O 3.33Å; A116-K125 WeakPolarHBondContact CA-O 3.38Å; S117-K125 PolarHBondContact N-O 2.92Å; S117-K125 PolarHBondContact O-N 2.96Å; K125-W127 HydrophobicContact CB-CZ2 3.8Å; K125-W127 HydrophobicContact CD-CH2 4.08Å; K125-W127 HydrophobicContact CD-CZ2 3.67Å; K125-W127 HydrophobicContact CG-CZ2 4.37Å; K125-A143 WeakPolarHBondContact CA-O 3.31Å; K125-T144 HydrophobicContact CG-CG2 4.34Å; K125-T144 PolarHBondContact NZ-OG1 2.84Å
126L98.7Very high86.6Confident0 Ų044 Ų440%024%0.241CC..EExtended strand (participates in β ladder)trans-102.2132.4168.2-56.2-172.6000108I114 L115 A116 I124 C141 I142 A143 W158 L165 M179 L193 P197I114-L126 HydrophobicContact CG2-CB 4.03Å; I114-L126 HydrophobicContact CG2-CD2 4.27Å; L115-L126 CarbonylContact O-C 3.47Å; L115-L126 WeakPolarHBondContact O-CA 3.28Å; A116-L126 HydrophobicContact CB-CD2 3.62Å; I124-L126 HydrophobicContact CG2-CD2 4.26Å; L126-C141 CarbonylContact O-C 3.6Å; L126-C141 WeakPolarHBondContact O-CA 3.41Å; L126-I142 HydrophobicContact CB-CD1 4.32Å; L126-I142 HydrophobicContact CB-CG1 3.88Å; L126-I142 WeakPolarHBondContact O-CG1 3.29Å; L126-I142 PolarHBondContact O-N 2.69Å; L126-A143 HydrophobicContact CB-CB 4.19Å; L126-A143 HydrophobicContact CD1-CB 4.25Å; L126-A143 HydrophobicContact CG-CB 4.34Å; L126-A143 PolarHBondContact N-O 3.45Å; L126-A143 PolarHBondContact O-N 3.28Å; L126-W158 HydrophobicContact CD2-CH2 4.45Å; L126-W158 HydrophobicContact CD2-CZ2 4.29Å; L126-L165 HydrophobicContact CD2-CD2 3.95Å; L126-M179 HydrophobicContact CD1-CE 3.59Å; L126-M179 HydrophobicContact CD1-SD 3.89Å; L126-L193 HydrophobicContact CD1-CD1 4.16Å; L126-P197 HydrophobicContact CD1-CG 3.62Å
127W98Very high85.7Confident9 Ų948 Ų483%0.03427%0.266CS..EExtended strand (participates in β ladder)trans-117.3130.4179.2-43.882.7000108.2I80 L96 I114 L115 S117 K125 W139 V140 C141I80-W127 HydrophobicContact CD1-CZ2 4.21Å; L96-W127 HydrophobicContact CB-CD2 4.45Å; L96-W127 HydrophobicContact CB-CE3 4.14Å; L96-W127 HydrophobicContact CB-CH2 3.98Å; L96-W127 HydrophobicContact CB-CZ2 4.29Å; L96-W127 HydrophobicContact CB-CZ3 3.89Å; L96-W127 HydrophobicContact CD1-CB 4.48Å; L96-W127 HydrophobicContact CD1-CD2 3.87Å; L96-W127 HydrophobicContact CD1-CE3 4.12Å; L96-W127 HydrophobicContact CD1-CG 4Å; L96-W127 HydrophobicContact CD2-CE3 4.44Å; L96-W127 HydrophobicContact CG-CE3 4.47Å; I114-W127 WeakPolarHBondContact CA-O 3.32Å; L115-W127 HydrophobicContact CB-CB 4.19Å; L115-W127 PolarHBondContact N-O 3.4Å; L115-W127 VanDerWaalsContact O-CD1 3.28Å; L115-W127 PolarHBondContact O-N 2.97Å; S117-W127 PolarHBondContact OG-NE1 2.79Å; K125-W127 HydrophobicContact CB-CZ2 3.8Å; K125-W127 HydrophobicContact CD-CH2 4.08Å; K125-W127 HydrophobicContact CD-CZ2 3.67Å; K125-W127 HydrophobicContact CG-CZ2 4.37Å; W127-W139 HydrophobicContact CB-CB 4.32Å; W127-W139 HydrophobicContact CB-CE3 3.91Å; W127-W139 VanDerWaalsContact O-CZ3 3.24Å; W127-W139 WeakPolarHBondContact O-CZ3 3.3Å; W127-V140 CarbonylContact C-O 3.5Å; W127-V140 VanDerWaalsContact CA-O 3.24Å; W127-V140 WeakPolarHBondContact CA-O 3.23Å; W127-C141 HydrophobicContact CD2-CB 4.41Å; W127-C141 HydrophobicContact CE3-CB 3.77Å; W127-C141 HydrophobicContact CH2-CB 4.32Å; W127-C141 HydrophobicContact CZ3-CB 3.73Å
128G95.6Very high85.2Confident0 Ų049.6 Ų49.60%028%0.277CS..EExtended strand (participates in β ladder)trans-109.7144.9176.100000111.4W139 V140G128-W139 WeakPolarHBondContact O-CA 3.36Å; G128-V140 PolarHBondContact N-O 2.82Å; G128-V140 PolarHBondContact O-N 2.85Å
129W91.1Very high85Confident60 Ų6050.3 Ų50.323%0.22728%0.28CS..EExtended strand (participates in β ladder)trans-78.2129.3178.2-177.9-117.6000112.6F93 I94 G131 T137 S138 W139 H186F93-W129 HydrophobicContact CE2-CH2 4Å; F93-W129 HydrophobicContact CE2-CZ3 4.18Å; I94-W129 HydrophobicContact CD1-CH2 3.99Å; I94-W129 HydrophobicContact CD1-CZ3 3.46Å; I94-W129 VanDerWaalsContact CD1-CZ3 3.46Å; W129-G131 VanDerWaalsContact CE2-CA 3.47Å; W129-G131 VanDerWaalsContact NE1-CA 3.32Å; W129-T137 HydrophobicContact CZ2-CG2 4.27Å; W129-S138 VanDerWaalsContact CE3-O 3.24Å; W129-W139 HydrophobicContact CB-CD2 4.4Å; W129-W139 HydrophobicContact CB-CE3 4.3Å; W129-W139 HydrophobicContact CB-CH2 4.03Å; W129-W139 HydrophobicContact CB-CZ2 4.13Å; W129-W139 HydrophobicContact CB-CZ3 4.12Å; W129-W139 AromaticContact CE3-CD1 3.46Å; W129-W139 VanDerWaalsContact CE3-CD1 3.46Å; W129-W139 AromaticContact CE3-CD2 3.91Å; W129-W139 HydrophobicContact CE3-CD2 3.91Å; W129-W139 AromaticContact CE3-CE2 3.56Å; W129-W139 AromaticContact CE3-CG 3.81Å; W129-W139 HydrophobicContact CE3-CG 3.81Å; W129-W139 HydrophobicContact CE3-CZ2 4.2Å; W129-W139 AromaticContact CE3-NE1 3.27Å; W129-W139 VanDerWaalsContact CE3-NE1 3.27Å; W129-W139 AromaticContact CZ3-CD1 3.51Å; W129-W139 HydrophobicContact CZ3-CG 4.23Å; W129-W139 AromaticContact CZ3-NE1 3.48Å; W129-H186 PolarHBondContact O-NE2 2.99Å
130E84.9Confident84.7Confident35 Ų3552 Ų5216%0.16429%0.29CS..  trans-95.3-12.2179.6-164.9176.3-145.400113.2A132 S138 G189 P191E130-A132 PolarHBondContact O-N 2.81Å; E130-S138 WeakPolarHBondContact CB-O 3.35Å; E130-S138 PolarHBondContact N-O 3.03Å; E130-G189 WeakPolarHBondContact CG-O 3.12Å; E130-P191 HydrophobicContact CB-CG 4.2Å
131G64.8Low84.7Confident21 Ų2151.9 Ų51.922%0.21629%0.293CS..THydrogen-bonded Turntrans-82.836.3-15400000119.3W129W129-G131 VanDerWaalsContact CE2-CA 3.47Å; W129-G131 VanDerWaalsContact NE1-CA 3.32Å
132A61.9Low84.6Confident94 Ų9452.2 Ų52.278%0.77730%0.295SS*.THydrogen-bonded Turntrans-118-38.5169.500000113.9E130E130-A132 PolarHBondContact O-N 2.81Å
133C55.6Low84.5Confident112 Ų11246.3 Ų46.376%0.75728%0.276SS*.THydrogen-bonded Turntrans-111.8-3.7-174.3-64.30000113.4
134S55.8Low84.5Confident40 Ų4048.5 Ų48.528%0.2829%0.289SS..SBendtrans-101.9149.8-176.4171.50000111S136S134-S136 WeakPolarHBondContact CB-O 3.41Å; S134-S136 PolarHBondContact O-N 2.86Å; S134-S136 PolarHBondContact OG-N 2.87Å; S134-S136 PolarHBondContact OG-O 2.79Å; S134-S136 VanDerWaalsContact OG-O 3.04Å
135K61.3Low84.5Confident226 Ų22649 Ų4998%0.98329%0.291SS*.SBendtrans-66.4-12.9167.9-68.1-176.7179.2179.90112.3
136S64Low84.4Confident62 Ų6251.8 Ų51.843%0.43431%0.31SS..SBendtrans-115126.9179.8-169.20000110.1S134S134-S136 WeakPolarHBondContact CB-O 3.41Å; S134-S136 PolarHBondContact O-N 2.86Å; S134-S136 PolarHBondContact OG-N 2.87Å; S134-S136 PolarHBondContact OG-O 2.79Å; S134-S136 VanDerWaalsContact OG-O 3.04Å
137T78.8Confident84.3Confident85 Ų8554.8 Ų54.852%0.52134%0.341SS..  trans-93.597.2170.848.40000108.4W129W129-T137 HydrophobicContact CZ2-CG2 4.27Å
138S88.7Confident84.2Confident33 Ų3357.1 Ų57.123%0.23135%0.352CS..  trans-140.9164.3-180-155.80000112.7W129 E130W129-S138 VanDerWaalsContact CE3-O 3.24Å; E130-S138 WeakPolarHBondContact CB-O 3.35Å; E130-S138 PolarHBondContact N-O 3.03Å
139W93.6Very high84.4Confident15 Ų1557.4 Ų57.46%0.05735%0.353CS..EExtended strand (participates in β ladder)trans-102.1126.7164.8-73.891.8000108L96 F108 G112 D113 L115 W127 G128 W129L96-W139 HydrophobicContact CD1-CB 4.26Å; L96-W139 HydrophobicContact CD2-CB 3.52Å; L96-W139 HydrophobicContact CD2-CG 4.35Å; F108-W139 HydrophobicContact CD1-CH2 4.02Å; F108-W139 HydrophobicContact CD1-CZ2 4.3Å; F108-W139 AromaticContact CE1-CH2 3.7Å; F108-W139 HydrophobicContact CE1-CH2 3.7Å; F108-W139 AromaticContact CE1-CZ2 3.54Å; F108-W139 HydrophobicContact CE1-CZ2 3.54Å; F108-W139 HydrophobicContact CZ-CZ2 4.49Å; G112-W139 WeakPolarHBondContact O-CH2 3.45Å; D113-W139 WeakPolarHBondContact O-CZ3 3.21Å; L115-W139 HydrophobicContact CB-CE3 4.19Å; L115-W139 HydrophobicContact CB-CH2 4.45Å; L115-W139 HydrophobicContact CB-CZ3 3.97Å; W127-W139 HydrophobicContact CB-CB 4.32Å; W127-W139 HydrophobicContact CB-CE3 3.91Å; W127-W139 VanDerWaalsContact O-CZ3 3.24Å; W127-W139 WeakPolarHBondContact O-CZ3 3.3Å; G128-W139 WeakPolarHBondContact O-CA 3.36Å; W129-W139 HydrophobicContact CB-CD2 4.4Å; W129-W139 HydrophobicContact CB-CE3 4.3Å; W129-W139 HydrophobicContact CB-CH2 4.03Å; W129-W139 HydrophobicContact CB-CZ2 4.13Å; W129-W139 HydrophobicContact CB-CZ3 4.12Å; W129-W139 AromaticContact CE3-CD1 3.46Å; W129-W139 VanDerWaalsContact CE3-CD1 3.46Å; W129-W139 AromaticContact CE3-CD2 3.91Å; W129-W139 HydrophobicContact CE3-CD2 3.91Å; W129-W139 AromaticContact CE3-CE2 3.56Å; W129-W139 AromaticContact CE3-CG 3.81Å; W129-W139 HydrophobicContact CE3-CG 3.81Å; W129-W139 HydrophobicContact CE3-CZ2 4.2Å; W129-W139 AromaticContact CE3-NE1 3.27Å; W129-W139 VanDerWaalsContact CE3-NE1 3.27Å; W129-W139 AromaticContact CZ3-CD1 3.51Å; W129-W139 HydrophobicContact CZ3-CG 4.23Å; W129-W139 AromaticContact CZ3-NE1 3.48Å
140V94.5Very high84.7Confident37 Ų3759.1 Ų59.122%0.22437%0.365CS..EExtended strand (participates in β ladder)trans-115.3141.5-179.9-62.30000110.2W127 G128 I142 P191W127-V140 CarbonylContact C-O 3.5Å; W127-V140 VanDerWaalsContact CA-O 3.24Å; W127-V140 WeakPolarHBondContact CA-O 3.23Å; G128-V140 PolarHBondContact N-O 2.82Å; G128-V140 PolarHBondContact O-N 2.85Å; V140-I142 HydrophobicContact CG2-CG2 4.14Å; V140-I142 PolarHBondContact O-N 3.19Å; V140-I142 VanDerWaalsContact O-N 3.14Å; V140-P191 HydrophobicContact CG2-CG 3.33Å
141C96.8Very high85.3Confident56 Ų5663 Ų6338%0.37838%0.379SS..EExtended strand (participates in β ladder)trans-66.7114.2174.6-174.50000109.2L126 W127 A143L126-C141 CarbonylContact O-C 3.6Å; L126-C141 WeakPolarHBondContact O-CA 3.41Å; W127-C141 HydrophobicContact CD2-CB 4.41Å; W127-C141 HydrophobicContact CE3-CB 3.77Å; W127-C141 HydrophobicContact CH2-CB 4.32Å; W127-C141 HydrophobicContact CZ3-CB 3.73Å; C141-A143 PolarHBondContact SG-O 2.87Å; C141-A143 VanDerWaalsContact SG-O 3.35Å
142I96.9Very high87Confident33 Ų3362.8 Ų62.817%0.16937%0.373CS..EExtended strand (participates in β ladder)trans-99-22.9-177.758.1177.5000112.3I114 L126 V140 L184 P191 L193I114-I142 HydrophobicContact CD1-CD1 4.44Å; I114-I142 HydrophobicContact CG1-CD1 4.38Å; L126-I142 HydrophobicContact CB-CD1 4.32Å; L126-I142 HydrophobicContact CB-CG1 3.88Å; L126-I142 WeakPolarHBondContact O-CG1 3.29Å; L126-I142 PolarHBondContact O-N 2.69Å; V140-I142 HydrophobicContact CG2-CG2 4.14Å; V140-I142 PolarHBondContact O-N 3.19Å; V140-I142 VanDerWaalsContact O-N 3.14Å; I142-L184 HydrophobicContact CD1-CD1 3.34Å; I142-P191 HydrophobicContact CG2-CB 4.26Å; I142-P191 HydrophobicContact CG2-CG 4.31Å; I142-P191 WeakPolarHBondContact CG2-O 3.18Å; I142-L193 HydrophobicContact CD1-CD1 4.28Å; I142-L193 HydrophobicContact CD1-CD2 4.07Å; I142-L193 HydrophobicContact CD1-CG 3.95Å; I142-L193 HydrophobicContact CG1-CG 4.44Å
143A97.7Very high88.7Confident15 Ų1558.3 Ų58.312%0.12434%0.336CS..EExtended strand (participates in β ladder)trans-152.6150.1174.200000111K125 L126 C141 L193K125-A143 WeakPolarHBondContact CA-O 3.31Å; L126-A143 HydrophobicContact CB-CB 4.19Å; L126-A143 HydrophobicContact CD1-CB 4.25Å; L126-A143 HydrophobicContact CG-CB 4.34Å; L126-A143 PolarHBondContact N-O 3.45Å; L126-A143 PolarHBondContact O-N 3.28Å; C141-A143 PolarHBondContact SG-O 2.87Å; C141-A143 VanDerWaalsContact SG-O 3.35Å; A143-L193 HydrophobicContact CB-CD1 4.18Å
144T98.2Very high90.8Very high62 Ų6254.7 Ų54.738%0.3831%0.307SS..EExtended strand (participates in β ladder)trans-125.4113.7167.6-64.50000107.8C123 I124 K125C123-T144 HydrophobicContact CB-CG2 3.92Å; I124-T144 CarbonylContact O-C 3.55Å; I124-T144 WeakPolarHBondContact O-CA 3.42Å; K125-T144 HydrophobicContact CG-CG2 4.34Å; K125-T144 PolarHBondContact NZ-OG1 2.84Å
145L98.2Very high92.8Very high9 Ų953.1 Ų53.15%0.04730%0.296CS..EExtended strand (participates in β ladder)trans-90.2117.2175.8-43.9179.8000107.8C123 I124 F148 Y177 P197C123-L145 WeakPolarHBondContact CA-O 3.18Å; I124-L145 HydrophobicContact CB-CB 4.17Å; I124-L145 HydrophobicContact CB-CD1 4.33Å; I124-L145 HydrophobicContact CB-CG 4.42Å; I124-L145 HydrophobicContact CG2-CD1 4.36Å; I124-L145 PolarHBondContact N-O 2.88Å; I124-L145 PolarHBondContact O-N 3.06Å; L145-F148 HydrophobicContact CB-CD2 4.35Å; L145-F148 HydrophobicContact CB-CE2 4.28Å; L145-Y177 HydrophobicContact CD1-CD1 3.85Å; L145-Y177 HydrophobicContact CD1-CD2 4.04Å; L145-Y177 HydrophobicContact CD1-CE1 4.21Å; L145-Y177 HydrophobicContact CD1-CE2 4.4Å; L145-Y177 HydrophobicContact CD1-CG 3.76Å; L145-P197 HydrophobicContact CD1-CB 4.34Å; L145-P197 HydrophobicContact CD2-CB 4.01Å; L145-P197 HydrophobicContact CD2-CG 3.98Å
146T97.2Very high94.6Very high83 Ų8342.3 Ų42.351%0.50925%0.249SC..  trans-143.7159.3-174.7-1710000110.7C123 F148C123-T146 PolarHBondContact SG-OG1 3.41Å; C123-T146 VanDerWaalsContact SG-OG1 3.35Å; T146-F148 VanDerWaalsContact C-N 3.32Å
147G96.4Very high96.2Very high63 Ų6339.7 Ų39.765%0.64923%0.231SC*.SBendtrans86.4-5.8-178.500000115
148F97.1Very high97.1Very high59 Ų5936.1 Ų36.126%0.25921%0.208SC..SBendtrans-89.8-40.6179.2-54.4-62.7000112.8L145 T146 R173 Y177 L199L145-F148 HydrophobicContact CB-CD2 4.35Å; L145-F148 HydrophobicContact CB-CE2 4.28Å; T146-F148 VanDerWaalsContact C-N 3.32Å; F148-R173 PolarHBondContact O-NH1 3.2Å; F148-Y177 HydrophobicContact CB-CE1 4.25Å; F148-Y177 HydrophobicContact CD2-CD1 4.43Å; F148-Y177 AromaticContact CD2-CE1 3.45Å; F148-Y177 HydrophobicContact CD2-CE1 3.45Å; F148-Y177 VanDerWaalsContact CD2-CE1 3.45Å; F148-Y177 HydrophobicContact CE2-CD1 4.45Å; F148-Y177 AromaticContact CE2-CE1 3.86Å; F148-Y177 HydrophobicContact CE2-CE1 3.86Å; F148-Y177 AromaticContact CG-CE1 3.87Å; F148-Y177 HydrophobicContact CG-CE1 3.87Å; F148-L199 HydrophobicContact CD1-CB 4.03Å; F148-L199 HydrophobicContact CD1-CD1 4.16Å; F148-L199 HydrophobicContact CD1-CD2 3.69Å; F148-L199 HydrophobicContact CD1-CG 4.18Å; F148-L199 HydrophobicContact CE1-CB 3.64Å; F148-L199 HydrophobicContact CE1-CD2 3.95Å; F148-L199 HydrophobicContact CE1-CG 4.27Å; F148-L199 HydrophobicContact CG-CD1 4.37Å; F148-L199 HydrophobicContact CZ-CB 4.08Å
149H98.4Very high97.5Very high6 Ų634.6 Ų34.63%0.02820%0.197CC..  trans-97.1142168.2-75.3-84.7000110.9I153 S167 D171 C175H149-I153 HydrophobicContact CB-CD1 3.91Å; H149-I153 HydrophobicContact CB-CG1 3.69Å; H149-S167 PolarHBondContact NE2-OG 3.01Å; H149-D171 WeakPolarHBondContact CA-OD2 3.39Å; H149-D171 WeakPolarHBondContact CB-OD2 3.38Å; H149-D171 IonicContact CE1-OD1 3.02Å; H149-D171 IonicContact CG-OD1 3.3Å; H149-D171 IonicContact CG-OD2 3.87Å; H149-D171 VanDerWaalsContact ND1-CG 3.3Å; H149-D171 IonicContact ND1-OD1 3.98Å; H149-D171 PolarHBondContact ND1-OD1 3.43Å; H149-D171 IonicContact ND1-OD2 3.09Å; H149-D171 PolarHBondContact ND1-OD2 3.3Å; H149-C175 PolarHBondContact NE2-SG 2.92Å; H149-C175 VanDerWaalsContact NE2-SG 3.42Å
150I97.8Very high97.4Very high95 Ų9536 Ų3649%0.48721%0.208SC..SBendtrans-105.7-8.6178.358.7164.4000113R122 D171R122-I150 WeakPolarHBondContact CD-O 3.5Å; I150-D171 HydrophobicContact CD1-CB 4.34Å; I150-D171 HydrophobicContact CG1-CB 3.54Å; I150-D171 PolarHBondContact N-OD2 2.74Å
151R98.5Very high97.2Very high118 Ų11837 Ų3745%0.44521%0.212SC..SBendtrans-135.1-171.2171.1-59.3-177.262.1-145.8-5.8109.8R122 S170 D171 D210R122-R151 WeakPolarHBondContact CG-O 3.36Å; R151-S170 WeakPolarHBondContact CB-OG 3.32Å; R151-S170 WeakPolarHBondContact CD-O 3.17Å; R151-S170 VanDerWaalsContact CZ-CB 3.49Å; R151-S170 PolarHBondContact NE-OG 2.94Å; R151-S170 PolarHBondContact NH1-O 3.37Å; R151-D171 HydrophobicContact CB-CB 3.97Å; R151-D171 HydrophobicContact CG-CB 4.13Å; R151-D210 IonicContact NH1-OD1 3.57Å; R151-D210 PolarHBondContact NH1-OD1 3.31Å; R151-D210 VanDerWaalsContact NH1-OD1 3.09Å; R151-D210 IonicContact NH1-OD2 3.44Å
152T98.7Very high97Very high15 Ų1535.1 Ų35.19%0.09220%0.202CC..  trans-48.8136179.6-41.40000112.6D120 F154 G169 S170D120-T152 HydrophobicContact CB-CG2 3.88Å; D120-T152 WeakPolarHBondContact OD1-CB 3.23Å; D120-T152 WeakPolarHBondContact OD1-CG2 3.41Å; D120-T152 PolarHBondContact OD1-OG1 3.35Å; T152-F154 HydrophobicContact CG2-CD1 3.57Å; T152-F154 HydrophobicContact CG2-CE1 3.36Å; T152-F154 HydrophobicContact CG2-CZ 4.21Å; T152-G169 CarbonylContact O-C 3.57Å; T152-G169 WeakPolarHBondContact O-CA 3.41Å; T152-S170 VanDerWaalsContact CB-OG 3.31Å; T152-S170 WeakPolarHBondContact CB-OG 3.23Å; T152-S170 PolarHBondContact N-OG 3.03Å; T152-S170 PolarHBondContact O-N 3.35Å; T152-S170 PolarHBondContact O-OG 3.22Å; T152-S170 PolarHBondContact OG1-OG 3.25Å
153I98.9Very high96.8Very high1 Ų138.9 Ų38.91%0.00522%0.219CC..EExtended strand (participates in β ladder)trans-100.7115.3171-48.4176.4000107.6C118 S119 I124 H149 C168C118-I153 HydrophobicContact CB-CB 3.77Å; C118-I153 HydrophobicContact CB-CG2 3.46Å; C118-I153 VanDerWaalsContact CB-CG2 3.46Å; C118-I153 PolarHBondContact SG-O 2.96Å; S119-I153 PolarHBondContact O-N 3.5Å; S119-I153 VanDerWaalsContact O-N 3.15Å; I124-I153 HydrophobicContact CD1-CD1 4.39Å; I124-I153 HydrophobicContact CG1-CD1 3.74Å; H149-I153 HydrophobicContact CB-CD1 3.91Å; H149-I153 HydrophobicContact CB-CG1 3.69Å; I153-C168 VanDerWaalsContact CG2-O 3.31Å; I153-C168 WeakPolarHBondContact CG2-O 3.43Å
154F98.7Very high96.7Very high35 Ų3538.6 Ų38.615%0.15422%0.215CC..EExtended strand (participates in β ladder)trans-87.9-35.3-173.3-68.3-45000113.1W104 T152 C168 D210W104-F154 WeakPolarHBondContact CB-O 3.5Å; W104-F154 AromaticContact CD2-CD1 3.84Å; W104-F154 HydrophobicContact CD2-CD1 3.84Å; W104-F154 HydrophobicContact CD2-CE1 4.37Å; W104-F154 AromaticContact CE2-CD1 3.84Å; W104-F154 AromaticContact CE2-CE1 3.92Å; W104-F154 HydrophobicContact CE3-CD1 4.18Å; W104-F154 HydrophobicContact CG-CD1 4.18Å; W104-F154 HydrophobicContact CH2-CD1 4.48Å; W104-F154 HydrophobicContact CH2-CE1 4.23Å; W104-F154 HydrophobicContact CZ2-CD1 4.19Å; W104-F154 AromaticContact CZ2-CE1 3.86Å; W104-F154 HydrophobicContact CZ2-CE1 3.86Å; W104-F154 HydrophobicContact CZ3-CD1 4.49Å; T152-F154 HydrophobicContact CG2-CD1 3.57Å; T152-F154 HydrophobicContact CG2-CE1 3.36Å; T152-F154 HydrophobicContact CG2-CZ 4.21Å; F154-C168 PolarHBondContact N-O 3.25Å; F154-D210 HydrophobicContact CE2-CB 4.07Å
155D98.8Very high96.7Very high7 Ų735.6 Ų35.64%0.03720%0.197CC..EExtended strand (participates in β ladder)trans-148.7156-171.1-161.828.7000111.2K105 S167 C168 C213 V214 R215K105-D155 WeakPolarHBondContact CD-OD1 3Å; K105-D155 WeakPolarHBondContact CG-OD1 3.41Å; D155-S167 WeakPolarHBondContact O-CA 3.47Å; D155-C168 PolarHBondContact N-O 2.79Å; D155-C168 PolarHBondContact O-N 3.12Å; D155-C213 VanDerWaalsContact OD2-CA 3.29Å; D155-C213 WeakPolarHBondContact OD2-CA 3.24Å; D155-C213 PolarHBondContact OD2-SG 3.28Å; D155-V214 HydrophobicContact CB-CG1 4.45Å; D155-V214 PolarHBondContact OD2-N 3.15Å; D155-R215 VanDerWaalsContact CG-NH1 3.27Å; D155-R215 IonicContact OD1-CZ 3.66Å; D155-R215 IonicContact OD1-NH1 3.91Å; D155-R215 PolarHBondContact OD1-NH1 3.3Å; D155-R215 VanDerWaalsContact OD1-NH1 3.15Å; D155-R215 IonicContact OD1-NH2 2.74Å; D155-R215 PolarHBondContact OD1-NH2 3.28Å; D155-R215 IonicContact OD2-CZ 3.06Å; D155-R215 IonicContact OD2-NH1 3.44Å; D155-R215 PolarHBondContact OD2-NH1 3.27Å; D155-R215 IonicContact OD2-NH2 3.89Å; D155-R215 PolarHBondContact OD2-NH2 3.21Å
156L98.7Very high96.7Very high0 Ų035.2 Ų35.20%020%0.195CC..EExtended strand (participates in β ladder)trans-143.4159.6173.859.874.3000109.4K105 E107 A116 C118 I124 L165 A166 R215K105-L156 HydrophobicContact CB-CG 4.45Å; K105-L156 HydrophobicContact CG-CD1 4.34Å; K105-L156 HydrophobicContact CG-CG 4.18Å; E107-L156 HydrophobicContact CB-CD1 3.48Å; E107-L156 VanDerWaalsContact CB-CD1 3.48Å; A116-L156 HydrophobicContact CB-CD1 4.17Å; A116-L156 HydrophobicContact CB-CD2 3.77Å; C118-L156 HydrophobicContact CB-CD2 3.89Å; I124-L156 HydrophobicContact CG2-CD2 4.38Å; L156-L165 HydrophobicContact CB-CD1 4.22Å; L156-L165 HydrophobicContact CD1-CD1 4.22Å; L156-A166 CarbonylContact C-O 3.57Å; L156-A166 WeakPolarHBondContact CA-O 3.48Å; L156-A166 WeakPolarHBondContact CB-O 3.22Å; L156-R215 PolarHBondContact O-NH1 2.97Å
157S98.6Very high96.8Very high7 Ų731.2 Ų31.25%0.04917%0.171CC..EExtended strand (participates in β ladder)trans-156134.3175.9-1760000110.7A166 V214 W216S157-A166 PolarHBondContact N-O 2.78Å; S157-A166 PolarHBondContact O-N 3.3Å; S157-V214 VanDerWaalsContact CB-O 3.23Å; S157-V214 WeakPolarHBondContact CB-O 3.22Å; S157-W216 VanDerWaalsContact O-CD1 3.31Å; S157-W216 PolarHBondContact O-NE1 3.01Å
158W97.7Very high96.9Very high10 Ų1028.2 Ų28.24%0.03814%0.14CC..EExtended strand (participates in β ladder)trans-78.1142.1174-70.799.9000111.5E107 F108 P110 I114 A116 L126 G162 L165 M179E107-W158 PolarHBondContact O-NE1 3.35Å; E107-W158 PolarHBondContact OE1-N 3.37Å; F108-W158 VanDerWaalsContact O-CD1 3.25Å; P110-W158 HydrophobicContact CG-CB 4.43Å; I114-W158 HydrophobicContact CB-CZ2 4.35Å; I114-W158 HydrophobicContact CG2-CH2 4.18Å; I114-W158 HydrophobicContact CG2-CZ2 3.91Å; A116-W158 HydrophobicContact CB-CZ2 3.73Å; L126-W158 HydrophobicContact CD2-CH2 4.45Å; L126-W158 HydrophobicContact CD2-CZ2 4.29Å; W158-G162 WeakPolarHBondContact CZ3-O 3.3Å; W158-L165 HydrophobicContact CD2-CD1 3.8Å; W158-L165 HydrophobicContact CE3-CB 4.1Å; W158-L165 HydrophobicContact CE3-CD1 4.22Å; W158-L165 HydrophobicContact CG-CD1 4.06Å; W158-L165 HydrophobicContact CH2-CB 4.46Å; W158-L165 HydrophobicContact CZ2-CD1 4.34Å; W158-L165 HydrophobicContact CZ2-CD2 4.43Å; W158-L165 HydrophobicContact CZ3-CB 4.05Å; W158-M179 HydrophobicContact CH2-CE 4.12Å; W158-M179 HydrophobicContact CH2-CG 4.09Å; W158-M179 HydrophobicContact CH2-SD 3.88Å; W158-M179 HydrophobicContact CZ3-CG 3.6Å; W158-M179 HydrophobicContact CZ3-SD 3.97Å
159S95.2Very high97Very high0 Ų025.4 Ų25.40%013%0.127CC..  trans-62.3153.9165.260.50000109.9P110 D161 G162 Q163 L164P110-S159 WeakPolarHBondContact CG-O 3.21Å; S159-D161 WeakPolarHBondContact CB-OD1 3.41Å; S159-D161 PolarHBondContact O-N 2.74Å; S159-D161 VanDerWaalsContact O-N 3.1Å; S159-D161 PolarHBondContact OG-OD1 3.18Å; S159-G162 WeakPolarHBondContact O-CA 3.3Å; S159-G162 PolarHBondContact O-N 3.43Å; S159-Q163 PolarHBondContact OG-N 2.96Å; S159-L164 PolarHBondContact N-O 2.59Å; S159-L164 PolarHBondContact OG-N 3.23Å; S159-L164 PolarHBondContact OG-O 3.29Å
160P91.6Very high97Very high45 Ų4525.2 Ų25.229%0.29213%0.127SC..THydrogen-bonded Turntrans-58.2-27.7-177.4-28.236.2000114.7P110 Q217 R219P110-P160 WeakPolarHBondContact CG-O 3.37Å; P160-Q217 VanDerWaalsContact CG-O 3.25Å; P160-Q217 WeakPolarHBondContact CG-O 3.22Å; P160-R219 HydrophobicContact CB-CB 4.27Å; P160-R219 HydrophobicContact CB-CG 4.17Å; P160-R219 HydrophobicContact CG-CG 4.2Å
161D90.4Very high97Very high57 Ų5721.3 Ų21.331%0.30511%0.107SC..THydrogen-bonded Turntrans-88.6-2.2175.15521.1000113.9S159 Q163 R219S159-D161 WeakPolarHBondContact CB-OD1 3.41Å; S159-D161 PolarHBondContact O-N 2.74Å; S159-D161 VanDerWaalsContact O-N 3.1Å; S159-D161 PolarHBondContact OG-OD1 3.18Å; D161-Q163 HydrophobicContact CB-CG 4.29Å; D161-Q163 PolarHBondContact O-N 3.38Å; D161-Q163 PolarHBondContact OD1-N 3.16Å; D161-Q163 VanDerWaalsContact OD1-N 3.11Å; D161-R219 IonicContact OD2-CZ 3.99Å; D161-R219 IonicContact OD2-NH1 3.82Å; D161-R219 PolarHBondContact OD2-NH1 3.42Å; D161-R219 IonicContact OD2-NH2 3.39Å
162G93Very high97Very high17 Ų1717.2 Ų17.218%0.1759%0.094CC..SBendtrans70.86.2179.900000115W158 S159W158-G162 WeakPolarHBondContact CZ3-O 3.3Å; S159-G162 WeakPolarHBondContact O-CA 3.3Å; S159-G162 PolarHBondContact O-N 3.43Å
163Q93.4Very high97Very high113 Ų11318.6 Ų18.653%0.52810%0.097SC..SBendtrans-82.9-25-176.1-61.7-170.47.400113.3S159 D161 M179S159-Q163 PolarHBondContact OG-N 2.96Å; D161-Q163 HydrophobicContact CB-CG 4.29Å; D161-Q163 PolarHBondContact O-N 3.38Å; D161-Q163 PolarHBondContact OD1-N 3.16Å; D161-Q163 VanDerWaalsContact OD1-N 3.11Å; Q163-M179 WeakPolarHBondContact O-CB 3.22Å; Q163-M179 PolarHBondContact O-N 2.8Å
164L95.9Very high97Very high8 Ų818.7 Ų18.74%0.04210%0.098CC..EExtended strand (participates in β ladder)trans-120.1144.7178.7-55.7-179.7000110.6S159 I176 Y177 K178 W200 W216 L235S159-L164 PolarHBondContact N-O 2.59Å; S159-L164 PolarHBondContact OG-N 3.23Å; S159-L164 PolarHBondContact OG-O 3.29Å; L164-I176 HydrophobicContact CB-CG2 4.07Å; L164-I176 HydrophobicContact CD1-CG2 4.07Å; L164-I176 HydrophobicContact CD2-CG2 4.34Å; L164-I176 HydrophobicContact CG-CG2 4.4Å; L164-Y177 CarbonylContact C-O 3.51Å; L164-Y177 VanDerWaalsContact CA-O 3.25Å; L164-Y177 WeakPolarHBondContact CA-O 3.24Å; L164-K178 HydrophobicContact CD2-CB 3.8Å; L164-K178 HydrophobicContact CD2-CG 3.98Å; L164-W200 HydrophobicContact CD1-CE3 4.44Å; L164-W200 HydrophobicContact CD1-CZ3 4.33Å; L164-W200 HydrophobicContact CD2-CE3 4.43Å; L164-W216 HydrophobicContact CB-CH2 4.09Å; L164-W216 HydrophobicContact CB-CZ2 3.81Å; L164-W216 HydrophobicContact CD1-CH2 3.65Å; L164-W216 HydrophobicContact CD1-CZ2 4.25Å; L164-W216 HydrophobicContact CD1-CZ3 4.36Å; L164-L235 HydrophobicContact CD1-CD1 3.53Å
165L98.3Very high97Very high0 Ų017 Ų170%09%0.091CC..EExtended strand (participates in β ladder)trans-119.2122.6169.718064.5000108.4A116 I124 L126 L156 W158 I176 Y177A116-L165 HydrophobicContact CB-CD1 4.12Å; A116-L165 HydrophobicContact CB-CD2 3.8Å; I124-L165 HydrophobicContact CG2-CD2 3.99Å; L126-L165 HydrophobicContact CD2-CD2 3.95Å; L156-L165 HydrophobicContact CB-CD1 4.22Å; L156-L165 HydrophobicContact CD1-CD1 4.22Å; W158-L165 HydrophobicContact CD2-CD1 3.8Å; W158-L165 HydrophobicContact CE3-CB 4.1Å; W158-L165 HydrophobicContact CE3-CD1 4.22Å; W158-L165 HydrophobicContact CG-CD1 4.06Å; W158-L165 HydrophobicContact CH2-CB 4.46Å; W158-L165 HydrophobicContact CZ2-CD1 4.34Å; W158-L165 HydrophobicContact CZ2-CD2 4.43Å; W158-L165 HydrophobicContact CZ3-CB 4.05Å; L165-I176 CarbonylContact O-C 3.58Å; L165-I176 WeakPolarHBondContact O-CA 3.31Å; L165-Y177 HydrophobicContact CB-CD2 4.4Å; L165-Y177 HydrophobicContact CG-CD2 4.48Å; L165-Y177 PolarHBondContact N-O 2.95Å; L165-Y177 VanDerWaalsContact O-CD2 3.3Å; L165-Y177 WeakPolarHBondContact O-CD2 3.3Å; L165-Y177 PolarHBondContact O-N 3.15Å
166A98.5Very high96.9Very high0 Ų017 Ų170%09%0.09CC..EExtended strand (participates in β ladder)trans-94.5146.7172.200000110.4L156 S157 L174 C175 I176 V214 W216L156-A166 CarbonylContact C-O 3.57Å; L156-A166 WeakPolarHBondContact CA-O 3.48Å; L156-A166 WeakPolarHBondContact CB-O 3.22Å; S157-A166 PolarHBondContact N-O 2.78Å; S157-A166 PolarHBondContact O-N 3.3Å; A166-L174 HydrophobicContact CB-CD1 4.49Å; A166-C175 CarbonylContact C-O 3.56Å; A166-C175 WeakPolarHBondContact CA-O 3.29Å; A166-I176 HydrophobicContact CB-CD1 3.49Å; A166-I176 VanDerWaalsContact CB-CD1 3.49Å; A166-V214 HydrophobicContact CB-CG1 4.35Å; A166-V214 HydrophobicContact CB-CG2 3.76Å; A166-W216 HydrophobicContact CB-CZ2 3.89Å
167S98.8Very high96.9Very high0 Ų017.1 Ų17.10%09%0.091CC..EExtended strand (participates in β ladder)trans-140.5149.6170.569.70000112.3I124 H149 D155 C175 Y177I124-S167 VanDerWaalsContact CD1-CB 3.49Å; H149-S167 PolarHBondContact NE2-OG 3.01Å; D155-S167 WeakPolarHBondContact O-CA 3.47Å; S167-C175 PolarHBondContact N-O 3.33Å; S167-C175 PolarHBondContact O-N 3.22Å; S167-Y177 VanDerWaalsContact OG-CE2 3.32Å; S167-Y177 WeakPolarHBondContact OG-CE2 3.43Å; S167-Y177 PolarHBondContact OG-OH 2.83Å
168C98.7Very high96.8Very high0 Ų020.6 Ų20.60%011%0.105CC..EExtended strand (participates in β ladder)trans-144.2162.4176.271.60000112I153 F154 D155 R173 V211 C213 V214I153-C168 VanDerWaalsContact CG2-O 3.31Å; I153-C168 WeakPolarHBondContact CG2-O 3.43Å; F154-C168 PolarHBondContact N-O 3.25Å; D155-C168 PolarHBondContact N-O 2.79Å; D155-C168 PolarHBondContact O-N 3.12Å; C168-R173 WeakPolarHBondContact CA-O 3.34Å; C168-V211 HydrophobicContact CB-CB 3.83Å; C168-V211 HydrophobicContact CB-CG1 3.51Å; C168-V211 PolarHBondContact SG-O 2.94Å; C168-V211 VanDerWaalsContact SG-O 3.38Å; C168-C213 VanDerWaalsContact SG-C 3.59Å; C168-V214 HydrophobicContact CB-CB 4.33Å; C168-V214 HydrophobicContact CB-CG1 4.35Å
169G98.3Very high96.7Very high0 Ų020.9 Ų20.90%011%0.107CC..EExtended strand (participates in β ladder)trans-171.9-166.1-175.500000115.6T152 D171 N172 V211T152-G169 CarbonylContact O-C 3.57Å; T152-G169 WeakPolarHBondContact O-CA 3.41Å; G169-D171 PolarHBondContact O-N 3.42Å; G169-N172 PolarHBondContact O-N 3.49Å; G169-V211 WeakPolarHBondContact CA-O 3.45Å; G169-V211 PolarHBondContact N-O 3.22Å; G169-V211 PolarHBondContact O-N 3.35Å
170S98.5Very high96.7Very high1 Ų121.2 Ų21.21%0.00711%0.109CC..THydrogen-bonded Turntrans-74.9-1.6-174.865.50000114.1R151 T152 N172 D210R151-S170 WeakPolarHBondContact CB-OG 3.32Å; R151-S170 WeakPolarHBondContact CD-O 3.17Å; R151-S170 VanDerWaalsContact CZ-CB 3.49Å; R151-S170 PolarHBondContact NE-OG 2.94Å; R151-S170 PolarHBondContact NH1-O 3.37Å; T152-S170 VanDerWaalsContact CB-OG 3.31Å; T152-S170 WeakPolarHBondContact CB-OG 3.23Å; T152-S170 PolarHBondContact N-OG 3.03Å; T152-S170 PolarHBondContact O-N 3.35Å; T152-S170 PolarHBondContact O-OG 3.22Å; T152-S170 PolarHBondContact OG1-OG 3.25Å; S170-N172 VanDerWaalsContact C-N 3.28Å; S170-N172 PolarHBondContact O-OD1 3.17Å; S170-D210 VanDerWaalsContact CA-CG 3.49Å; S170-D210 WeakPolarHBondContact CA-OD1 3.21Å; S170-D210 VanDerWaalsContact CB-CG 3.47Å; S170-D210 WeakPolarHBondContact CB-OD1 3.22Å; S170-D210 WeakPolarHBondContact CB-OD2 3.13Å; S170-D210 VanDerWaalsContact O-OD1 3.07Å
171D98.3Very high96.6Very high14 Ų1424.8 Ų24.88%0.07514%0.135CC..THydrogen-bonded Turntrans-92.510.8171.457.86.8000113.4H149 I150 R151 G169 R173H149-D171 WeakPolarHBondContact CA-OD2 3.39Å; H149-D171 WeakPolarHBondContact CB-OD2 3.38Å; H149-D171 IonicContact CE1-OD1 3.02Å; H149-D171 IonicContact CG-OD1 3.3Å; H149-D171 IonicContact CG-OD2 3.87Å; H149-D171 VanDerWaalsContact ND1-CG 3.3Å; H149-D171 IonicContact ND1-OD1 3.98Å; H149-D171 PolarHBondContact ND1-OD1 3.43Å; H149-D171 IonicContact ND1-OD2 3.09Å; H149-D171 PolarHBondContact ND1-OD2 3.3Å; I150-D171 HydrophobicContact CD1-CB 4.34Å; I150-D171 HydrophobicContact CG1-CB 3.54Å; I150-D171 PolarHBondContact N-OD2 2.74Å; R151-D171 HydrophobicContact CB-CB 3.97Å; R151-D171 HydrophobicContact CG-CB 4.13Å; G169-D171 PolarHBondContact O-N 3.42Å; D171-R173 HydrophobicContact CB-CG 4.16Å; D171-R173 WeakPolarHBondContact O-CG 3.31Å; D171-R173 PolarHBondContact O-N 3.03Å; D171-R173 WeakPolarHBondContact OD1-CB 3.21Å; D171-R173 WeakPolarHBondContact OD1-CG 3.32Å; D171-R173 PolarHBondContact OD1-N 3.37Å; D171-R173 WeakPolarHBondContact OD2-CD 3.41Å; D171-R173 IonicContact OD2-NE 2.79Å
172N98.4Very high96.4Very high31 Ų3124.4 Ų24.417%0.16614%0.137CC..SBendtrans6712.1178.2-46.8-7.1000113.5G169 S170 A206 H207 S208 E209 D210G169-N172 PolarHBondContact O-N 3.49Å; S170-N172 VanDerWaalsContact C-N 3.28Å; S170-N172 PolarHBondContact O-OD1 3.17Å; N172-A206 WeakPolarHBondContact O-CB 3.15Å; N172-A206 PolarHBondContact O-N 3.36Å; N172-H207 WeakPolarHBondContact CB-O 3.26Å; N172-H207 PolarHBondContact O-N 2.89Å; N172-S208 VanDerWaalsContact ND2-C 3.33Å; N172-S208 PolarHBondContact ND2-O 3.08Å; N172-E209 VanDerWaalsContact CG-C 3.47Å; N172-E209 PolarHBondContact OD1-O 3.29Å; N172-E209 VanDerWaalsContact OD1-O 3.09Å; N172-D210 PolarHBondContact OD1-N 2.91Å
173R98.2Very high96.3Very high44 Ų4424.8 Ų24.817%0.16614%0.141CC..  trans-93147.5-173.8-57.2-179.8-179.9-170.5-5.3111.4F148 C168 D171 Y202 V203 P204F148-R173 PolarHBondContact O-NH1 3.2Å; C168-R173 WeakPolarHBondContact CA-O 3.34Å; D171-R173 HydrophobicContact CB-CG 4.16Å; D171-R173 WeakPolarHBondContact O-CG 3.31Å; D171-R173 PolarHBondContact O-N 3.03Å; D171-R173 WeakPolarHBondContact OD1-CB 3.21Å; D171-R173 WeakPolarHBondContact OD1-CG 3.32Å; D171-R173 PolarHBondContact OD1-N 3.37Å; D171-R173 WeakPolarHBondContact OD2-CD 3.41Å; D171-R173 IonicContact OD2-NE 2.79Å; R173-Y202 HydrophobicContact CB-CE2 4.41Å; R173-Y202 WeakPolarHBondContact CD-OH 3.34Å; R173-Y202 HydrophobicContact CG-CE2 4.38Å; R173-Y202 PolarHBondContact NE-OH 3.44Å; R173-Y202 PolarHBondContact NH1-OH 2.87Å; R173-V203 WeakPolarHBondContact CA-O 3.46Å; R173-P204 WeakPolarHBondContact CG-O 3.39Å
174L98.4Very high96.3Very high4 Ų420.9 Ų20.92%0.02112%0.123CC..EExtended strand (participates in β ladder)trans-114.3120.8161.3172.966.1000107.8A166 I176 V203 A206 V214 L237 T239 W249A166-L174 HydrophobicContact CB-CD1 4.49Å; L174-I176 HydrophobicContact CD1-CD1 4Å; L174-I176 HydrophobicContact CG-CD1 4.2Å; L174-V203 HydrophobicContact CB-CB 4.28Å; L174-V203 PolarHBondContact N-O 2.8Å; L174-V203 PolarHBondContact O-N 2.94Å; L174-A206 HydrophobicContact CB-CB 3.66Å; L174-V214 HydrophobicContact CD1-CG2 3.92Å; L174-L237 HydrophobicContact CD1-CD1 4.17Å; L174-L237 HydrophobicContact CD2-CD1 3.74Å; L174-L237 HydrophobicContact CD2-CD2 4.43Å; L174-T239 HydrophobicContact CD1-CG2 4.08Å; L174-T239 HydrophobicContact CD2-CG2 4.25Å; L174-W249 HydrophobicContact CD2-CD2 4.06Å; L174-W249 HydrophobicContact CD2-CG 4.01Å
175C98.5Very high96.1Very high0 Ų022.2 Ų22.20%013%0.13CC..EExtended strand (participates in β ladder)trans-114.3139.1174.7-580000109.5H149 A166 S167 Y177 L199H149-C175 PolarHBondContact NE2-SG 2.92Å; H149-C175 VanDerWaalsContact NE2-SG 3.42Å; A166-C175 CarbonylContact C-O 3.56Å; A166-C175 WeakPolarHBondContact CA-O 3.29Å; S167-C175 PolarHBondContact N-O 3.33Å; S167-C175 PolarHBondContact O-N 3.22Å; C175-Y177 HydrophobicContact CB-CE1 4.29Å; C175-Y177 HydrophobicContact CB-CE2 3.86Å; C175-Y177 VanDerWaalsContact CB-OH 3.29Å; C175-Y177 WeakPolarHBondContact CB-OH 3.3Å; C175-L199 HydrophobicContact CB-CD1 3.8Å
176I98Very high95.7Very high5 Ų526.7 Ų26.73%0.02615%0.151CC..EExtended strand (participates in β ladder)trans-122.4122.1174.7-48.6-63.2000107.6L164 L165 A166 L174 W200 G201 W216 L237 I251L164-I176 HydrophobicContact CB-CG2 4.07Å; L164-I176 HydrophobicContact CD1-CG2 4.07Å; L164-I176 HydrophobicContact CD2-CG2 4.34Å; L164-I176 HydrophobicContact CG-CG2 4.4Å; L165-I176 CarbonylContact O-C 3.58Å; L165-I176 WeakPolarHBondContact O-CA 3.31Å; A166-I176 HydrophobicContact CB-CD1 3.49Å; A166-I176 VanDerWaalsContact CB-CD1 3.49Å; L174-I176 HydrophobicContact CD1-CD1 4Å; L174-I176 HydrophobicContact CG-CD1 4.2Å; I176-W200 HydrophobicContact CB-CE3 4.36Å; I176-W200 HydrophobicContact CG2-CE3 3.92Å; I176-W200 HydrophobicContact CG2-CZ3 4.46Å; I176-W200 PolarHBondContact O-N 3.48Å; I176-G201 PolarHBondContact N-O 2.79Å; I176-G201 PolarHBondContact O-N 2.95Å; I176-W216 HydrophobicContact CD1-CH2 4.21Å; I176-W216 HydrophobicContact CD1-CZ2 3.98Å; I176-W216 HydrophobicContact CG2-CH2 4.08Å; I176-W216 HydrophobicContact CG2-CZ2 4.05Å; I176-L237 HydrophobicContact CD1-CD2 3.5Å; I176-L237 VanDerWaalsContact CD1-CD2 3.5Å; I176-L237 HydrophobicContact CG1-CD2 4.49Å; I176-I251 HydrophobicContact CD1-CD1 4.19Å; I176-I251 HydrophobicContact CG1-CD1 3.97Å
177Y98Very high95.2Very high3 Ų332.3 Ų32.31%0.01218%0.18CC..EExtended strand (participates in β ladder)trans-104.9134.2178.2-48.5-83.4000109.4I124 L145 F148 L164 L165 S167 C175 V198 L199I124-Y177 HydrophobicContact CD1-CD2 4.18Å; I124-Y177 HydrophobicContact CD1-CE2 3.37Å; L145-Y177 HydrophobicContact CD1-CD1 3.85Å; L145-Y177 HydrophobicContact CD1-CD2 4.04Å; L145-Y177 HydrophobicContact CD1-CE1 4.21Å; L145-Y177 HydrophobicContact CD1-CE2 4.4Å; L145-Y177 HydrophobicContact CD1-CG 3.76Å; F148-Y177 HydrophobicContact CB-CE1 4.25Å; F148-Y177 HydrophobicContact CD2-CD1 4.43Å; F148-Y177 AromaticContact CD2-CE1 3.45Å; F148-Y177 HydrophobicContact CD2-CE1 3.45Å; F148-Y177 VanDerWaalsContact CD2-CE1 3.45Å; F148-Y177 HydrophobicContact CE2-CD1 4.45Å; F148-Y177 AromaticContact CE2-CE1 3.86Å; F148-Y177 HydrophobicContact CE2-CE1 3.86Å; F148-Y177 AromaticContact CG-CE1 3.87Å; F148-Y177 HydrophobicContact CG-CE1 3.87Å; L164-Y177 CarbonylContact C-O 3.51Å; L164-Y177 VanDerWaalsContact CA-O 3.25Å; L164-Y177 WeakPolarHBondContact CA-O 3.24Å; L165-Y177 HydrophobicContact CB-CD2 4.4Å; L165-Y177 HydrophobicContact CG-CD2 4.48Å; L165-Y177 PolarHBondContact N-O 2.95Å; L165-Y177 VanDerWaalsContact O-CD2 3.3Å; L165-Y177 WeakPolarHBondContact O-CD2 3.3Å; L165-Y177 PolarHBondContact O-N 3.15Å; S167-Y177 VanDerWaalsContact OG-CE2 3.32Å; S167-Y177 WeakPolarHBondContact OG-CE2 3.43Å; S167-Y177 PolarHBondContact OG-OH 2.83Å; C175-Y177 HydrophobicContact CB-CE1 4.29Å; C175-Y177 HydrophobicContact CB-CE2 3.86Å; C175-Y177 VanDerWaalsContact CB-OH 3.29Å; C175-Y177 WeakPolarHBondContact CB-OH 3.3Å; Y177-V198 CarbonylContact C-O 3.53Å; Y177-V198 VanDerWaalsContact CA-O 3.23Å; Y177-V198 WeakPolarHBondContact CA-O 3.4Å; Y177-L199 HydrophobicContact CD1-CD1 4.07Å; Y177-L199 HydrophobicContact CE1-CD1 3.72Å
178K96.2Very high94.5Very high80 Ų8036.6 Ų36.635%0.34822%0.224SC..EExtended strand (participates in β ladder)trans-94124.8171.3-175.8170.7-176.5174.70109.1L164 P197 V198 W200L164-K178 HydrophobicContact CD2-CB 3.8Å; L164-K178 HydrophobicContact CD2-CG 3.98Å; K178-P197 VanDerWaalsContact O-CA 3.31Å; K178-P197 WeakPolarHBondContact O-CA 3.31Å; K178-V198 HydrophobicContact CB-CG2 3.99Å; K178-V198 PolarHBondContact N-O 2.67Å; K178-V198 PolarHBondContact O-N 3.46Å; K178-W200 HydrophobicContact CB-CB 3.66Å; K178-W200 HydrophobicContact CB-CG 3.93Å; K178-W200 HydrophobicContact CD-CG 4.34Å
179M96.5Very high93.8Very high16 Ų1637 Ų378%0.07923%0.228CC..PPolyproline II helixtrans-72.1151.4174-66.4-53.9-71.200110.7I114 L126 W158 Q163 L193 P197I114-M179 HydrophobicContact CD1-CE 3.74Å; L126-M179 HydrophobicContact CD1-CE 3.59Å; L126-M179 HydrophobicContact CD1-SD 3.89Å; W158-M179 HydrophobicContact CH2-CE 4.12Å; W158-M179 HydrophobicContact CH2-CG 4.09Å; W158-M179 HydrophobicContact CH2-SD 3.88Å; W158-M179 HydrophobicContact CZ3-CG 3.6Å; W158-M179 HydrophobicContact CZ3-SD 3.97Å; Q163-M179 WeakPolarHBondContact O-CB 3.22Å; Q163-M179 PolarHBondContact O-N 2.8Å; M179-L193 HydrophobicContact CE-CD1 4.03Å; M179-L193 HydrophobicContact CE-CD2 4.29Å; M179-P197 HydrophobicContact CE-CG 3.95Å; M179-P197 HydrophobicContact SD-CB 3.86Å; M179-P197 HydrophobicContact SD-CG 3.56Å; M179-P197 VanDerWaalsContact SD-CG 3.56Å
180P94.7Very high93.4Very high7 Ų743 Ų435%0.04525%0.254CS..PPolyproline II helixtrans-57.1140.6169.526.4-36.5000110.5S182 G183 L193 E195P180-S182 PolarHBondContact O-N 3.39Å; P180-S182 VanDerWaalsContact O-N 3.17Å; P180-G183 PolarHBondContact O-N 3.12Å; P180-L193 HydrophobicContact CG-CB 4.26Å; P180-L193 HydrophobicContact CG-CD2 4.06Å; P180-E195 HydrophobicContact CB-CG 3.6Å
181S89.3Confident93.2Very high121 Ų12143.1 Ų43.185%0.84626%0.255SS*.THydrogen-bonded Turntrans-62.5-23.5179.1-60.20000113.1G183S181-G183 PolarHBondContact O-N 3.48Å
182S87.7Confident93Very high48 Ų4844 Ų4434%0.33626%0.262SS..THydrogen-bonded Turntrans-66.8-20.1172.765.10000113.1P180P180-S182 PolarHBondContact O-N 3.39Å; P180-S182 VanDerWaalsContact O-N 3.17Å
183G90.6Very high92.8Very high25 Ų2543.7 Ų43.726%0.25826%0.26SS..  trans59.7-150.4-168.500000112.3P180 S181 L193P180-G183 PolarHBondContact O-N 3.12Å; S181-G183 PolarHBondContact O-N 3.48Å; G183-L193 WeakPolarHBondContact O-CD2 3.18Å
184L92.5Very high92.5Very high31 Ų3148.4 Ų48.416%0.16228%0.284CS..SBendtrans-73.2132172.8-168.570.2000110.6D113 I114 I142 P191 L193D113-L184 HydrophobicContact CB-CB 4.48Å; D113-L184 HydrophobicContact CB-CD2 3.92Å; D113-L184 WeakPolarHBondContact O-CD2 3.48Å; I114-L184 HydrophobicContact CD1-CB 4.16Å; I114-L184 HydrophobicContact CG1-CB 4.12Å; I114-L184 HydrophobicContact CG1-CD1 4.31Å; I114-L184 HydrophobicContact CG1-CD2 4.47Å; I142-L184 HydrophobicContact CD1-CD1 3.34Å; L184-P191 HydrophobicContact CD1-CB 3.96Å; L184-P191 HydrophobicContact CD2-CB 4.13Å; L184-P191 HydrophobicContact CG-CB 4.25Å; L184-L193 HydrophobicContact CD1-CD2 4.24Å
185I91.8Very high92.3Very high37 Ų3753.5 Ų53.519%0.1931%0.308CS..EExtended strand (participates in β ladder)trans-124.4159.7172.162.2152.8000111I187 P191 C192 E194I185-I187 HydrophobicContact CD1-CD1 3.94Å; I185-I187 HydrophobicContact CD1-CG1 3.94Å; I185-P191 CarbonylContact O-C 3.56Å; I185-P191 WeakPolarHBondContact O-CA 3.37Å; I185-C192 WeakPolarHBondContact CG1-O 3.49Å; I185-C192 PolarHBondContact N-O 2.8Å; I185-C192 PolarHBondContact O-N 3.42Å; I185-C192 VanDerWaalsContact O-O 3.1Å; I185-E194 HydrophobicContact CD1-CG 3.33Å; I185-E194 HydrophobicContact CG1-CG 4.02Å
186H90.5Very high92.1Very high94 Ų9458 Ų5844%0.43534%0.337SS..EExtended strand (participates in β ladder)trans-118114.1177.1-6575.9000111.4W129 K190W129-H186 PolarHBondContact O-NE2 2.99Å; H186-K190 WeakPolarHBondContact CA-O 3.42Å
187I87.3Confident92.1Very high117 Ų11758.1 Ų58.160%0.634%0.338SS*.EExtended strand (participates in β ladder)trans-103.4112.9174.4-59.2177.5000108.2I185 G189 K190I185-I187 HydrophobicContact CD1-CD1 3.94Å; I185-I187 HydrophobicContact CD1-CG1 3.94Å; I187-G189 PolarHBondContact O-N 3.36Å; I187-K190 PolarHBondContact N-O 2.97Å; I187-K190 PolarHBondContact O-N 3.06Å; I187-K190 VanDerWaalsContact O-N 3.17Å
188G85Confident92Very high90 Ų9061.8 Ų61.893%0.92836%0.361SS*.THydrogen-bonded Turntrans61.828.9-176.800000113.5K190G188-K190 VanDerWaalsContact C-N 3.3Å; G188-K190 PolarHBondContact O-N 2.81Å
189G84.2Confident92Very high9 Ų961 Ų619%0.09336%0.36CS..THydrogen-bonded Turntrans85.1-9.3-177.500000115E130 I187E130-G189 WeakPolarHBondContact CG-O 3.12Å; I187-G189 PolarHBondContact O-N 3.36Å
190K88.8Confident91.9Very high126 Ų12664.5 Ų64.555%0.54837%0.372SS..EExtended strand (participates in β ladder)trans-88.4127.4176.6-173.2178.3179.3-1790110.6H186 I187 G188H186-K190 WeakPolarHBondContact CA-O 3.42Å; I187-K190 PolarHBondContact N-O 2.97Å; I187-K190 PolarHBondContact O-N 3.06Å; I187-K190 VanDerWaalsContact O-N 3.17Å; G188-K190 VanDerWaalsContact C-N 3.3Å; G188-K190 PolarHBondContact O-N 2.81Å
191P93.6Very high91.9Very high3 Ų365.1 Ų65.12%0.01938%0.38CS..EExtended strand (participates in β ladder)trans-71.6139.9177.330.4-35.5000110.5E130 V140 I142 L184 I185E130-P191 HydrophobicContact CB-CG 4.2Å; V140-P191 HydrophobicContact CG2-CG 3.33Å; I142-P191 HydrophobicContact CG2-CB 4.26Å; I142-P191 HydrophobicContact CG2-CG 4.31Å; I142-P191 WeakPolarHBondContact CG2-O 3.18Å; L184-P191 HydrophobicContact CD1-CB 3.96Å; L184-P191 HydrophobicContact CD2-CB 4.13Å; L184-P191 HydrophobicContact CG-CB 4.25Å; I185-P191 CarbonylContact O-C 3.56Å; I185-P191 WeakPolarHBondContact O-CA 3.37Å
192C94.5Very high92.2Very high34 Ų3463.8 Ų63.823%0.2336%0.357CS..EExtended strand (participates in β ladder)trans-157.5167.7176.358.70000110.9I185I185-C192 WeakPolarHBondContact CG1-O 3.49Å; I185-C192 PolarHBondContact N-O 2.8Å; I185-C192 PolarHBondContact O-N 3.42Å; I185-C192 VanDerWaalsContact O-O 3.1Å
193L95.5Very high92.6Very high23 Ų2363.6 Ų63.612%0.1235%0.353CS..  trans-105.5138.3168.7-58.4176.7000107.8I114 L126 I142 A143 M179 P180 G183 L184 E195 P197I114-L193 HydrophobicContact CD1-CD2 4.2Å; L126-L193 HydrophobicContact CD1-CD1 4.16Å; I142-L193 HydrophobicContact CD1-CD1 4.28Å; I142-L193 HydrophobicContact CD1-CD2 4.07Å; I142-L193 HydrophobicContact CD1-CG 3.95Å; I142-L193 HydrophobicContact CG1-CG 4.44Å; A143-L193 HydrophobicContact CB-CD1 4.18Å; M179-L193 HydrophobicContact CE-CD1 4.03Å; M179-L193 HydrophobicContact CE-CD2 4.29Å; P180-L193 HydrophobicContact CG-CB 4.26Å; P180-L193 HydrophobicContact CG-CD2 4.06Å; G183-L193 WeakPolarHBondContact O-CD2 3.18Å; L184-L193 HydrophobicContact CD1-CD2 4.24Å; L193-E195 VanDerWaalsContact C-N 3.26Å; L193-E195 WeakPolarHBondContact CB-O 3.03Å; L193-E195 PolarHBondContact O-N 3.38Å; L193-P197 HydrophobicContact CD1-CG 3.97Å
194E92.1Very high92.9Very high143 Ų14365 Ų6567%0.66836%0.358SS*.SBendtrans-62.3-38.1176.6-69.6-169.5157.100111.7I185I185-E194 HydrophobicContact CD1-CG 3.33Å; I185-E194 HydrophobicContact CG1-CG 4.02Å
195E94Very high93.1Very high112 Ų11269.3 Ų69.352%0.52338%0.381SS..SBendtrans-137.1151.4175.562.5-175.6-18000109.9P180 L193P180-E195 HydrophobicContact CB-CG 3.6Å; L193-E195 VanDerWaalsContact C-N 3.26Å; L193-E195 WeakPolarHBondContact CB-O 3.03Å; L193-E195 PolarHBondContact O-N 3.38Å
196P93.7Very high93.4Very high94 Ų9467.6 Ų67.661%0.6137%0.372SS*.  trans-69150178.929.4-34.9000111V198P196-V198 PolarHBondContact O-N 3.4Å
197P97.4Very high93.8Very high8 Ų863.3 Ų63.35%0.05235%0.353CS..  trans-55.8139.7169.2-21.932.4000111.1L126 L145 K178 M179 L193L126-P197 HydrophobicContact CD1-CG 3.62Å; L145-P197 HydrophobicContact CD1-CB 4.34Å; L145-P197 HydrophobicContact CD2-CB 4.01Å; L145-P197 HydrophobicContact CD2-CG 3.98Å; K178-P197 VanDerWaalsContact O-CA 3.31Å; K178-P197 WeakPolarHBondContact O-CA 3.31Å; M179-P197 HydrophobicContact CE-CG 3.95Å; M179-P197 HydrophobicContact SD-CB 3.86Å; M179-P197 HydrophobicContact SD-CG 3.56Å; M179-P197 VanDerWaalsContact SD-CG 3.56Å; L193-P197 HydrophobicContact CD1-CG 3.97Å
198V96Very high94.3Very high80 Ų8061.4 Ų61.449%0.48535%0.35SS..EExtended strand (participates in β ladder)trans-104.1142.4-177.9-62.50000110.6Y177 K178 P196 W200Y177-V198 CarbonylContact C-O 3.53Å; Y177-V198 VanDerWaalsContact CA-O 3.23Å; Y177-V198 WeakPolarHBondContact CA-O 3.4Å; K178-V198 HydrophobicContact CB-CG2 3.99Å; K178-V198 PolarHBondContact N-O 2.67Å; K178-V198 PolarHBondContact O-N 3.46Å; P196-V198 PolarHBondContact O-N 3.4Å; V198-W200 PolarHBondContact O-N 3.15Å; V198-W200 VanDerWaalsContact O-N 3.08Å
199L96.6Very high94.9Very high63 Ų6362.1 Ų62.133%0.3333%0.329SS..EExtended strand (participates in β ladder)trans-66.7110.2168.8-176.375.5000108.4F148 C175 Y177 Y202F148-L199 HydrophobicContact CD1-CB 4.03Å; F148-L199 HydrophobicContact CD1-CD1 4.16Å; F148-L199 HydrophobicContact CD1-CD2 3.69Å; F148-L199 HydrophobicContact CD1-CG 4.18Å; F148-L199 HydrophobicContact CE1-CB 3.64Å; F148-L199 HydrophobicContact CE1-CD2 3.95Å; F148-L199 HydrophobicContact CE1-CG 4.27Å; F148-L199 HydrophobicContact CG-CD1 4.37Å; F148-L199 HydrophobicContact CZ-CB 4.08Å; C175-L199 HydrophobicContact CB-CD1 3.8Å; Y177-L199 HydrophobicContact CD1-CD1 4.07Å; Y177-L199 HydrophobicContact CE1-CD1 3.72Å; L199-Y202 HydrophobicContact CD2-CD2 4.28Å; L199-Y202 HydrophobicContact CD2-CG 4.17Å
200W94.7Very high95.6Very high90 Ų9063 Ų6334%0.34133%0.332SS..EExtended strand (participates in β ladder)trans-103.2-39.7-172.8-179.782.1000111.9L164 I176 K178 V198 I251L164-W200 HydrophobicContact CD1-CE3 4.44Å; L164-W200 HydrophobicContact CD1-CZ3 4.33Å; L164-W200 HydrophobicContact CD2-CE3 4.43Å; I176-W200 HydrophobicContact CB-CE3 4.36Å; I176-W200 HydrophobicContact CG2-CE3 3.92Å; I176-W200 HydrophobicContact CG2-CZ3 4.46Å; I176-W200 PolarHBondContact O-N 3.48Å; K178-W200 HydrophobicContact CB-CB 3.66Å; K178-W200 HydrophobicContact CB-CG 3.93Å; K178-W200 HydrophobicContact CD-CG 4.34Å; V198-W200 PolarHBondContact O-N 3.15Å; V198-W200 VanDerWaalsContact O-N 3.08Å; W200-I251 HydrophobicContact CE3-CG2 4.49Å; W200-I251 HydrophobicContact CH2-CG2 3.14Å; W200-I251 HydrophobicContact CZ2-CG2 4.48Å; W200-I251 HydrophobicContact CZ3-CB 4.46Å; W200-I251 HydrophobicContact CZ3-CD1 4.39Å; W200-I251 HydrophobicContact CZ3-CG2 3.15Å
201G93.9Very high96.1Very high19 Ų1957 Ų5720%0.19631%0.306CS..EExtended strand (participates in β ladder)trans-126.3142.7174.200000110.8I176I176-G201 PolarHBondContact N-O 2.79Å; I176-G201 PolarHBondContact O-N 2.95Å
202Y95.3Very high96.3Very high93 Ų9360 Ų6037%0.36532%0.322SS..EExtended strand (participates in β ladder)trans-151.4122.5-177.8178.6-113.2000111.7R173 L199 P204R173-Y202 HydrophobicContact CB-CE2 4.41Å; R173-Y202 WeakPolarHBondContact CD-OH 3.34Å; R173-Y202 HydrophobicContact CG-CE2 4.38Å; R173-Y202 PolarHBondContact NE-OH 3.44Å; R173-Y202 PolarHBondContact NH1-OH 2.87Å; L199-Y202 HydrophobicContact CD2-CD2 4.28Å; L199-Y202 HydrophobicContact CD2-CG 4.17Å; Y202-P204 HydrophobicContact CE1-CB 3.63Å; Y202-P204 HydrophobicContact CE1-CG 3.96Å
203V97.5Very high96.5Very high44 Ų4460.5 Ų60.527%0.26733%0.325SS..EExtended strand (participates in β ladder)trans-121.8100.8174.7-169.40000108.3R173 L174 N205 A206 W249R173-V203 WeakPolarHBondContact CA-O 3.46Å; L174-V203 HydrophobicContact CB-CB 4.28Å; L174-V203 PolarHBondContact N-O 2.8Å; L174-V203 PolarHBondContact O-N 2.94Å; V203-N205 VanDerWaalsContact C-N 3.27Å; V203-N205 PolarHBondContact O-N 2.82Å; V203-A206 HydrophobicContact CB-CB 4.18Å; V203-A206 HydrophobicContact CG1-CB 4.05Å; V203-W249 HydrophobicContact CG1-CH2 3.97Å; V203-W249 HydrophobicContact CG1-CZ3 3.96Å; V203-W249 HydrophobicContact CG2-CE3 4.43Å; V203-W249 HydrophobicContact CG2-CZ3 4.23Å
204P96.4Very high96.6Very high56 Ų5659.4 Ų59.436%0.36432%0.319SS..THydrogen-bonded Turntrans-67.4-24-172.522.2-32.1000114.5R173 Y202R173-P204 WeakPolarHBondContact CG-O 3.39Å; Y202-P204 HydrophobicContact CE1-CB 3.63Å; Y202-P204 HydrophobicContact CE1-CG 3.96Å
205N96.8Very high96.9Very high121 Ų12156.8 Ų56.865%0.64730%0.303SS*.THydrogen-bonded Turntrans-132.162.2176.4-59.3-78.1000107.6V203 H207V203-N205 VanDerWaalsContact C-N 3.27Å; V203-N205 PolarHBondContact O-N 2.82Å; N205-H207 PolarHBondContact O-N 2.75Å
206A97.6Very high97.1Very high0 Ų052.2 Ų52.20%028%0.281CS..SBendtrans-58.3-37.7177.300000110N172 L174 V203 K247 W249N172-A206 WeakPolarHBondContact O-CB 3.15Å; N172-A206 PolarHBondContact O-N 3.36Å; L174-A206 HydrophobicContact CB-CB 3.66Å; V203-A206 HydrophobicContact CB-CB 4.18Å; V203-A206 HydrophobicContact CG1-CB 4.05Å; A206-K247 WeakPolarHBondContact O-CD 3.36Å; A206-K247 PolarHBondContact O-NZ 3.2Å; A206-W249 HydrophobicContact CB-CH2 4.07Å; A206-W249 HydrophobicContact CB-CZ2 3.79Å; A206-W249 WeakPolarHBondContact O-CH2 3.17Å; A206-W249 WeakPolarHBondContact O-CZ2 3.34Å
207H98.5Very high97.1Very high4 Ų452.8 Ų52.82%0.01928%0.275CS..SBendtrans-132.3171.9172.7-75.5-98.1000111N172 N205 V211 T239 S241 D243 Y245N172-H207 WeakPolarHBondContact CB-O 3.26Å; N172-H207 PolarHBondContact O-N 2.89Å; N205-H207 PolarHBondContact O-N 2.75Å; H207-V211 HydrophobicContact CB-CG2 3.7Å; H207-T239 PolarHBondContact NE2-OG1 3.04Å; H207-S241 WeakPolarHBondContact CB-OG 3.38Å; H207-S241 WeakPolarHBondContact ND1-CB 3.18Å; H207-D243 WeakPolarHBondContact CB-OD2 3.39Å; H207-D243 IonicContact CE1-OD1 3.84Å; H207-D243 IonicContact CG-OD2 3.43Å; H207-D243 VanDerWaalsContact ND1-CG 3.32Å; H207-D243 IonicContact ND1-OD1 3.05Å; H207-D243 PolarHBondContact ND1-OD1 3Å; H207-D243 IonicContact ND1-OD2 2.9Å; H207-D243 PolarHBondContact ND1-OD2 2.9Å; H207-Y245 PolarHBondContact CE1-O 3.42Å
208S97.8Very high96.7Very high77 Ų7757.5 Ų57.554%0.53831%0.306SS..SBendtrans-87.7-14.6174.752.50000113.7N172 D243N172-S208 VanDerWaalsContact ND2-C 3.33Å; N172-S208 PolarHBondContact ND2-O 3.08Å; S208-D243 PolarHBondContact N-OD2 3.06Å; S208-D243 WeakPolarHBondContact OG-CB 3.49Å
209E98.5Very high95.8Very high105 Ų10558.1 Ų58.149%0.49130%0.3SS..SBendtrans-133.2-179.6177.6-59.9-67.2164.300109.8N172 V211 S241 D242 D243N172-E209 VanDerWaalsContact CG-C 3.47Å; N172-E209 PolarHBondContact OD1-O 3.29Å; N172-E209 VanDerWaalsContact OD1-O 3.09Å; E209-V211 PolarHBondContact O-N 3.23Å; E209-S241 PolarHBondContact O-OG 2.86Å; E209-S241 VanDerWaalsContact O-OG 3.06Å; E209-D242 HydrophobicContact CB-CB 3.92Å; E209-D243 HydrophobicContact CB-CB 4.02Å; E209-D243 HydrophobicContact CG-CB 3.98Å
210D98.6Very high94.1Very high29 Ų2957 Ų5716%0.15530%0.304CS..  trans-47.4130.6-178.1-76.915.7000111.9R151 F154 S170 N172 S241 D242R151-D210 IonicContact NH1-OD1 3.57Å; R151-D210 PolarHBondContact NH1-OD1 3.31Å; R151-D210 VanDerWaalsContact NH1-OD1 3.09Å; R151-D210 IonicContact NH1-OD2 3.44Å; F154-D210 HydrophobicContact CE2-CB 4.07Å; S170-D210 VanDerWaalsContact CA-CG 3.49Å; S170-D210 WeakPolarHBondContact CA-OD1 3.21Å; S170-D210 VanDerWaalsContact CB-CG 3.47Å; S170-D210 WeakPolarHBondContact CB-OD1 3.22Å; S170-D210 WeakPolarHBondContact CB-OD2 3.13Å; S170-D210 VanDerWaalsContact O-OD1 3.07Å; N172-D210 PolarHBondContact OD1-N 2.91Å; D210-S241 CarbonylContact O-C 3.48Å; D210-S241 WeakPolarHBondContact O-CA 3.35Å; D210-S241 WeakPolarHBondContact O-CB 3.47Å; D210-S241 PolarHBondContact O-OG 2.56Å; D210-D242 HydrophobicContact CB-CB 4.46Å; D210-D242 PolarHBondContact O-N 3.36Å
211V98.7Very high92.2Very high0 Ų059.2 Ų59.20%032%0.316CS..EExtended strand (participates in β ladder)trans-97.1110176.9-171.80000109.2C168 G169 H207 E209 T239C168-V211 HydrophobicContact CB-CB 3.83Å; C168-V211 HydrophobicContact CB-CG1 3.51Å; C168-V211 PolarHBondContact SG-O 2.94Å; C168-V211 VanDerWaalsContact SG-O 3.38Å; G169-V211 WeakPolarHBondContact CA-O 3.45Å; G169-V211 PolarHBondContact N-O 3.22Å; G169-V211 PolarHBondContact O-N 3.35Å; H207-V211 HydrophobicContact CB-CG2 3.7Å; E209-V211 PolarHBondContact O-N 3.23Å; V211-T239 HydrophobicContact CG1-CG2 4.23Å
212N98.5Very high90.2Very high66 Ų6660.8 Ų60.835%0.35332%0.32SS..EExtended strand (participates in β ladder)trans-88.1-28.5-168.5-66.1-52.5000114.4A240 D242N212-A240 PolarHBondContact N-O 2.75Å; N212-D242 PolarHBondContact ND2-N 2.9Å; N212-D242 PolarHBondContact ND2-OD1 3.45Å
213C97.9Very high88.3Confident44 Ų4464.7 Ų64.730%0.29735%0.347SS..EExtended strand (participates in β ladder)trans-145.9143.8-172.5-1750000111.1D155 C168 T239 A240D155-C213 VanDerWaalsContact OD2-CA 3.29Å; D155-C213 WeakPolarHBondContact OD2-CA 3.24Å; D155-C213 PolarHBondContact OD2-SG 3.28Å; C168-C213 VanDerWaalsContact SG-C 3.59Å; C213-T239 VanDerWaalsContact O-CA 3.25Å; C213-T239 WeakPolarHBondContact O-CA 3.38Å; C213-A240 HydrophobicContact CB-CB 4.44Å; C213-A240 PolarHBondContact N-O 3.46Å; C213-A240 PolarHBondContact O-N 3.41Å; C213-A240 VanDerWaalsContact O-N 3.08Å
214V98.6Very high86.3Confident0 Ų068.5 Ų68.50%037%0.366CS..EExtended strand (participates in β ladder)trans-137.5129.2171.860.90000110.8D155 S157 A166 C168 L174 L237 T238 T239D155-V214 HydrophobicContact CB-CG1 4.45Å; D155-V214 PolarHBondContact OD2-N 3.15Å; S157-V214 VanDerWaalsContact CB-O 3.23Å; S157-V214 WeakPolarHBondContact CB-O 3.22Å; A166-V214 HydrophobicContact CB-CG1 4.35Å; A166-V214 HydrophobicContact CB-CG2 3.76Å; C168-V214 HydrophobicContact CB-CB 4.33Å; C168-V214 HydrophobicContact CB-CG1 4.35Å; L174-V214 HydrophobicContact CD1-CG2 3.92Å; V214-L237 HydrophobicContact CG2-CD1 3.84Å; V214-T238 CarbonylContact C-O 3.52Å; V214-T238 VanDerWaalsContact CA-O 3.31Å; V214-T238 WeakPolarHBondContact CA-O 3.42Å; V214-T239 HydrophobicContact CB-CG2 4.19Å; V214-T239 HydrophobicContact CG2-CG2 3.97Å
215R98.3Very high84.2Confident88 Ų8868.2 Ų68.233%0.33237%0.373SS..EExtended strand (participates in β ladder)trans-138.1131.3177-67.5-67.8175.4-93.2-7.6111.5D155 L156 L237 T238D155-R215 VanDerWaalsContact CG-NH1 3.27Å; D155-R215 IonicContact OD1-CZ 3.66Å; D155-R215 IonicContact OD1-NH1 3.91Å; D155-R215 PolarHBondContact OD1-NH1 3.3Å; D155-R215 VanDerWaalsContact OD1-NH1 3.15Å; D155-R215 IonicContact OD1-NH2 2.74Å; D155-R215 PolarHBondContact OD1-NH2 3.28Å; D155-R215 IonicContact OD2-CZ 3.06Å; D155-R215 IonicContact OD2-NH1 3.44Å; D155-R215 PolarHBondContact OD2-NH1 3.27Å; D155-R215 IonicContact OD2-NH2 3.89Å; D155-R215 PolarHBondContact OD2-NH2 3.21Å; L156-R215 PolarHBondContact O-NH1 2.97Å; R215-L237 CarbonylContact O-C 3.51Å; R215-L237 VanDerWaalsContact O-CA 3.3Å; R215-L237 WeakPolarHBondContact O-CA 3.49Å; R215-T238 PolarHBondContact N-O 3.19Å; R215-T238 PolarHBondContact O-N 2.62Å; R215-T238 PolarHBondContact O-OG1 2.94Å
216W96.8Very high82.1Confident15 Ų1568.2 Ų68.26%0.05737%0.369CS..EExtended strand (participates in β ladder)trans-70.5148.8168.6-65.792.6000110.8S157 L164 A166 I176 P218 L235 L237 I251S157-W216 VanDerWaalsContact O-CD1 3.31Å; S157-W216 PolarHBondContact O-NE1 3.01Å; L164-W216 HydrophobicContact CB-CH2 4.09Å; L164-W216 HydrophobicContact CB-CZ2 3.81Å; L164-W216 HydrophobicContact CD1-CH2 3.65Å; L164-W216 HydrophobicContact CD1-CZ2 4.25Å; L164-W216 HydrophobicContact CD1-CZ3 4.36Å; A166-W216 HydrophobicContact CB-CZ2 3.89Å; I176-W216 HydrophobicContact CD1-CH2 4.21Å; I176-W216 HydrophobicContact CD1-CZ2 3.98Å; I176-W216 HydrophobicContact CG2-CH2 4.08Å; I176-W216 HydrophobicContact CG2-CZ2 4.05Å; W216-P218 WeakPolarHBondContact O-CD 3.46Å; W216-L235 HydrophobicContact CE3-CB 4.17Å; W216-L235 HydrophobicContact CZ3-CB 3.67Å; W216-L235 HydrophobicContact CZ3-CD1 4.05Å; W216-L235 HydrophobicContact CZ3-CG 4.42Å; W216-L237 HydrophobicContact CD2-CB 3.98Å; W216-L237 HydrophobicContact CD2-CD2 4.4Å; W216-L237 HydrophobicContact CE3-CB 3.8Å; W216-L237 HydrophobicContact CE3-CD2 4.14Å; W216-L237 HydrophobicContact CG-CB 4.4Å; W216-L237 HydrophobicContact CH2-CD2 3.7Å; W216-L237 HydrophobicContact CZ2-CD2 3.98Å; W216-L237 HydrophobicContact CZ3-CB 4.24Å; W216-L237 HydrophobicContact CZ3-CD2 3.77Å; W216-I251 HydrophobicContact CH2-CD1 3.58Å; W216-I251 HydrophobicContact CZ3-CD1 3.82Å
217Q94.4Very high80Confident106 Ų10671.1 Ų71.150%0.49539%0.39SS..PPolyproline II helixtrans-61.2125.4166.1-175.9-171.33.700108.4P160 I236P160-Q217 VanDerWaalsContact CG-O 3.25Å; P160-Q217 WeakPolarHBondContact CG-O 3.22Å; Q217-I236 HydrophobicContact CB-CB 4.03Å; Q217-I236 WeakPolarHBondContact CB-O 3.11Å; Q217-I236 PolarHBondContact N-O 2.82Å
218P89.1Confident78Confident108 Ų10876.8 Ų76.870%0.70142%0.416SS*.PPolyproline II helixtrans-60.4138.5169.5-20.132.4000109.7W216W216-P218 WeakPolarHBondContact O-CD 3.46Å
219R77.3Confident75.8Confident92 Ų9280.4 Ų80.435%0.34743%0.429SS..PPolyproline II helixtrans-79.2129.3168.3-77.6-172.5176.1153.82.5108.8P160 D161 L235P160-R219 HydrophobicContact CB-CB 4.27Å; P160-R219 HydrophobicContact CB-CG 4.17Å; P160-R219 HydrophobicContact CG-CG 4.2Å; D161-R219 IonicContact OD2-CZ 3.99Å; D161-R219 IonicContact OD2-NH1 3.82Å; D161-R219 PolarHBondContact OD2-NH1 3.42Å; D161-R219 IonicContact OD2-NH2 3.39Å; R219-L235 VanDerWaalsContact NH2-CD2 3.29Å
220G61.4Low73.5Confident41 Ų4179.3 Ų79.342%0.42343%0.43SS..PPolyproline II helixtrans-68132.516500000109E228G220-E228 PolarHBondContact O-N 2.85Å
221F54.3Low71.2Confident136 Ų13683.3 Ų83.360%0.59646%0.46SS*.BIsolated β-bridgetrans-95.4140.4161.2-65.1-85.9000106.9G225 H226F221-G225 WeakPolarHBondContact CD1-O 3.46Å; F221-H226 CarbonylContact C-O 3.55Å; F221-H226 VanDerWaalsContact CA-O 3.27Å; F221-H226 WeakPolarHBondContact CA-O 3.42Å
222D52.2Low69Low52 Ų5288.8 Ų88.828%0.27849%0.49SS..PPolyproline II helixtrans-63.7170.516976-1.1000110.3N224 G225 H226 E228D222-N224 PolarHBondContact O-N 2.98Å; D222-N224 WeakPolarHBondContact OD1-CA 3.25Å; D222-N224 WeakPolarHBondContact OD1-CB 3.39Å; D222-N224 PolarHBondContact OD1-N 3.24Å; D222-G225 PolarHBondContact O-N 3.32Å; D222-G225 PolarHBondContact OD1-N 3.39Å; D222-G225 VanDerWaalsContact OD1-N 3.15Å; D222-H226 PolarHBondContact N-O 2.88Å; D222-H226 WeakPolarHBondContact OD1-CA 3.27Å; D222-H226 WeakPolarHBondContact OD1-CB 2.85Å; D222-H226 IonicContact OD1-CD2 3.99Å; D222-H226 IonicContact OD1-CG 3.96Å; D222-H226 PolarHBondContact OD1-N 2.88Å; D222-H226 IonicContact OD2-CD2 3.92Å; D222-E228 HydrophobicContact CB-CG 4.42Å
223D54.9Low67.4Low175 Ų17588.9 Ų88.994%0.93650%0.495SS*.THydrogen-bonded Turntrans-57.2-15.1179.8-67-26.3000113.5
224N56.5Low66.5Low124 Ų12490.9 Ų90.966%0.66350%0.499SS*.THydrogen-bonded Turntrans-94.92.4177.8-54.5-58.1000113D222 H226D222-N224 PolarHBondContact O-N 2.98Å; D222-N224 WeakPolarHBondContact OD1-CA 3.25Å; D222-N224 WeakPolarHBondContact OD1-CB 3.39Å; D222-N224 PolarHBondContact OD1-N 3.24Å; N224-H226 PolarHBondContact O-N 3.21Å
225G51.1Low66.1Low49 Ų4991.3 Ų91.351%0.50550%0.502SS..SBendtrans73.811.5-175.600000113.5F221 D222F221-G225 WeakPolarHBondContact CD1-O 3.46Å; D222-G225 PolarHBondContact O-N 3.32Å; D222-G225 PolarHBondContact OD1-N 3.39Å; D222-G225 VanDerWaalsContact OD1-N 3.15Å
226H52.9Low65.9Low121 Ų12189.6 Ų89.656%0.5650%0.498SS*.PPolyproline II helixtrans-80.4136170.6-60.3-50.1000108.6F221 D222 N224 E228F221-H226 CarbonylContact C-O 3.55Å; F221-H226 VanDerWaalsContact CA-O 3.27Å; F221-H226 WeakPolarHBondContact CA-O 3.42Å; D222-H226 PolarHBondContact N-O 2.88Å; D222-H226 WeakPolarHBondContact OD1-CA 3.27Å; D222-H226 WeakPolarHBondContact OD1-CB 2.85Å; D222-H226 IonicContact OD1-CD2 3.99Å; D222-H226 IonicContact OD1-CG 3.96Å; D222-H226 PolarHBondContact OD1-N 2.88Å; D222-H226 IonicContact OD2-CD2 3.92Å; N224-H226 PolarHBondContact O-N 3.21Å; H226-E228 PolarHBondContact O-N 3.05Å; H226-E228 VanDerWaalsContact O-N 3.13Å
227S54.8Low65.8Low62 Ų6288.9 Ų88.943%0.43450%0.496SS..BIsolated β-bridgetrans-55.2126.2168.655.10000106.9D229S227-D229 PolarHBondContact O-N 3.29Å
228E56.5Low66Low123 Ų12385.8 Ų85.858%0.57548%0.484SS*.PPolyproline II helixtrans-49.5122171.7-75.9-171.8155.400107.2G220 D222 H226 T230G220-E228 PolarHBondContact O-N 2.85Å; D222-E228 HydrophobicContact CB-CG 4.42Å; H226-E228 PolarHBondContact O-N 3.05Å; H226-E228 VanDerWaalsContact O-N 3.13Å; E228-T230 PolarHBondContact O-N 3.49Å
229D50.1Low66.5Low152 Ų15280.7 Ų80.781%0.81345%0.451SS*.  trans-70.970.1-169.6-158.214.4000108.8S227 S231S227-D229 PolarHBondContact O-N 3.29Å; D229-S231 PolarHBondContact O-N 2.82Å
230T51.3Low67.5Low83 Ų8378 Ų7851%0.50945%0.448SS..  trans-77.688.8174.262.60000106E228 D232E228-T230 PolarHBondContact O-N 3.49Å; T230-D232 CarbonylContact O-C 3.52Å; T230-D232 PolarHBondContact O-N 3.08Å
231S49.2Very low69.3Low113 Ų11376.6 Ų76.679%0.7943%0.432SS*.SBendtrans-50.4-9.5165.646.80000113.9D229D229-S231 PolarHBondContact O-N 2.82Å
232D53.5Low71.4Confident115 Ų11575 Ų7562%0.61543%0.43SS*.SBendtrans-86.6105.2160.7-82.1-35.9000110.4T230 Q234T230-D232 CarbonylContact O-C 3.52Å; T230-D232 PolarHBondContact O-N 3.08Å; D232-Q234 HydrophobicContact CB-CB 4.39Å; D232-Q234 PolarHBondContact O-N 2.92Å
233C64Low73.6Confident68 Ų6873.8 Ų73.846%0.45942%0.424SS..  trans-63.927171.2-56.80000114.1L235 C253C233-L235 PolarHBondContact O-N 2.92Å; C233-C253 HydrophobicContact CB-CB 4.1Å; C233-C253 PolarHBondContact O-N 2.72Å; C233-C253 PolarHBondContact O-SG 3.35Å; C233-C253 VanDerWaalsContact O-SG 3.33Å
234Q79.9Confident75.6Confident85 Ų8568.7 Ų68.740%0.39741%0.412SS..EExtended strand (participates in β ladder)trans-87.3110.7-175.6-167174.4-9.900108.9D232 S250 I251D232-Q234 HydrophobicContact CB-CB 4.39Å; D232-Q234 PolarHBondContact O-N 2.92Å; Q234-S250 VanDerWaalsContact CD-OG 3.27Å; Q234-S250 WeakPolarHBondContact CG-OG 3.35Å; Q234-S250 VanDerWaalsContact NE2-CB 3.33Å; Q234-S250 PolarHBondContact NE2-OG 3.19Å; Q234-I251 WeakPolarHBondContact CA-O 3.48Å
235L88.7Confident77.6Confident9 Ų969.9 Ų69.95%0.04741%0.409CS..EExtended strand (participates in β ladder)trans-86.5141.6170.1-67.5171.7000109.2L164 W216 R219 C233 I251L164-L235 HydrophobicContact CD1-CD1 3.53Å; W216-L235 HydrophobicContact CE3-CB 4.17Å; W216-L235 HydrophobicContact CZ3-CB 3.67Å; W216-L235 HydrophobicContact CZ3-CD1 4.05Å; W216-L235 HydrophobicContact CZ3-CG 4.42Å; R219-L235 VanDerWaalsContact NH2-CD2 3.29Å; C233-L235 PolarHBondContact O-N 2.92Å; L235-I251 HydrophobicContact CB-CB 4.26Å; L235-I251 PolarHBondContact N-O 2.76Å; L235-I251 PolarHBondContact O-N 3.35Å
236I94.2Very high79.9Confident52 Ų5273.3 Ų73.327%0.26741%0.414SS..EExtended strand (participates in β ladder)trans-116.4138.6174.2-57-179.3000108.6Q217 F248 W249Q217-I236 HydrophobicContact CB-CB 4.03Å; Q217-I236 WeakPolarHBondContact CB-O 3.11Å; Q217-I236 PolarHBondContact N-O 2.82Å; I236-F248 HydrophobicContact CG2-CD1 4.13Å; I236-W249 VanDerWaalsContact CA-O 3.32Å; I236-W249 WeakPolarHBondContact CA-O 3.41Å
237L96Very high82Confident0 Ų070.9 Ų70.90%040%0.402CS..EExtended strand (participates in β ladder)trans-134.2156.7166.369.792000110.2L174 I176 V214 R215 W216 T239 W249 I251L174-L237 HydrophobicContact CD1-CD1 4.17Å; L174-L237 HydrophobicContact CD2-CD1 3.74Å; L174-L237 HydrophobicContact CD2-CD2 4.43Å; I176-L237 HydrophobicContact CD1-CD2 3.5Å; I176-L237 VanDerWaalsContact CD1-CD2 3.5Å; I176-L237 HydrophobicContact CG1-CD2 4.49Å; V214-L237 HydrophobicContact CG2-CD1 3.84Å; R215-L237 CarbonylContact O-C 3.51Å; R215-L237 VanDerWaalsContact O-CA 3.3Å; R215-L237 WeakPolarHBondContact O-CA 3.49Å; W216-L237 HydrophobicContact CD2-CB 3.98Å; W216-L237 HydrophobicContact CD2-CD2 4.4Å; W216-L237 HydrophobicContact CE3-CB 3.8Å; W216-L237 HydrophobicContact CE3-CD2 4.14Å; W216-L237 HydrophobicContact CG-CB 4.4Å; W216-L237 HydrophobicContact CH2-CD2 3.7Å; W216-L237 HydrophobicContact CZ2-CD2 3.98Å; W216-L237 HydrophobicContact CZ3-CB 4.24Å; W216-L237 HydrophobicContact CZ3-CD2 3.77Å; L237-T239 HydrophobicContact CD1-CG2 3.89Å; L237-W249 HydrophobicContact CD1-CB 4.04Å; L237-W249 HydrophobicContact CD1-CG 3.93Å; L237-W249 HydrophobicContact CG-CB 4Å; L237-W249 HydrophobicContact CG-CG 4.44Å; L237-W249 PolarHBondContact N-O 3.46Å; L237-W249 PolarHBondContact O-N 3.09Å; L237-I251 HydrophobicContact CD2-CD1 3.5Å
238T98.2Very high84.1Confident41 Ų4175.3 Ų75.325%0.25241%0.413SS..EExtended strand (participates in β ladder)trans-116.4146.3175.955.30000111.1V214 R215 K247 F248V214-T238 CarbonylContact C-O 3.52Å; V214-T238 VanDerWaalsContact CA-O 3.31Å; V214-T238 WeakPolarHBondContact CA-O 3.42Å; R215-T238 PolarHBondContact N-O 3.19Å; R215-T238 PolarHBondContact O-N 2.62Å; R215-T238 PolarHBondContact O-OG1 2.94Å; T238-K247 CarbonylContact C-O 3.55Å; T238-K247 VanDerWaalsContact CA-O 3.24Å; T238-K247 WeakPolarHBondContact CA-O 3.18Å; T238-F248 HydrophobicContact CG2-CD1 3.37Å; T238-F248 HydrophobicContact CG2-CD2 4.15Å; T238-F248 HydrophobicContact CG2-CE1 3.28Å; T238-F248 HydrophobicContact CG2-CE2 4.07Å; T238-F248 HydrophobicContact CG2-CG 3.82Å; T238-F248 HydrophobicContact CG2-CZ 3.65Å
239T98.7Very high86Confident2 Ų272.2 Ų72.21%0.01240%0.396CS..EExtended strand (participates in β ladder)trans-128.1148.5171.556.40000110.7L174 H207 V211 C213 V214 L237 I246 K247 W249L174-T239 HydrophobicContact CD1-CG2 4.08Å; L174-T239 HydrophobicContact CD2-CG2 4.25Å; H207-T239 PolarHBondContact NE2-OG1 3.04Å; V211-T239 HydrophobicContact CG1-CG2 4.23Å; C213-T239 VanDerWaalsContact O-CA 3.25Å; C213-T239 WeakPolarHBondContact O-CA 3.38Å; V214-T239 HydrophobicContact CB-CG2 4.19Å; V214-T239 HydrophobicContact CG2-CG2 3.97Å; L237-T239 HydrophobicContact CD1-CG2 3.89Å; T239-I246 CarbonylContact O-C 3.6Å; T239-I246 VanDerWaalsContact O-CA 3.27Å; T239-I246 WeakPolarHBondContact O-CA 3.22Å; T239-K247 PolarHBondContact N-O 3.05Å; T239-K247 PolarHBondContact O-N 2.94Å; T239-W249 PolarHBondContact OG1-NE1 3.09Å
240A98.7Very high88Confident34 Ų3467.9 Ų67.928%0.28138%0.378SS..EExtended strand (participates in β ladder)trans-129143.917400000110.4N212 C213 I246N212-A240 PolarHBondContact N-O 2.75Å; C213-A240 HydrophobicContact CB-CB 4.44Å; C213-A240 PolarHBondContact N-O 3.46Å; C213-A240 PolarHBondContact O-N 3.41Å; C213-A240 VanDerWaalsContact O-N 3.08Å; A240-I246 HydrophobicContact CB-CG1 4.24Å
241S98.7Very high89.5Confident12 Ų1265 Ų658%0.08436%0.359CS..EExtended strand (participates in β ladder)trans-141.9160.2-169.6171.20000112.8H207 E209 D210 D243 G244 Y245H207-S241 WeakPolarHBondContact CB-OG 3.38Å; H207-S241 WeakPolarHBondContact ND1-CB 3.18Å; E209-S241 PolarHBondContact O-OG 2.86Å; E209-S241 VanDerWaalsContact O-OG 3.06Å; D210-S241 CarbonylContact O-C 3.48Å; D210-S241 WeakPolarHBondContact O-CA 3.35Å; D210-S241 WeakPolarHBondContact O-CB 3.47Å; D210-S241 PolarHBondContact O-OG 2.56Å; S241-D243 VanDerWaalsContact CB-OD1 3.31Å; S241-D243 WeakPolarHBondContact CB-OD1 3.4Å; S241-D243 PolarHBondContact O-N 3.5Å; S241-D243 PolarHBondContact OG-N 2.7Å; S241-D243 PolarHBondContact OG-OD1 2.7Å; S241-G244 PolarHBondContact O-N 3.09Å; S241-G244 VanDerWaalsContact O-N 3.09Å; S241-Y245 PolarHBondContact N-O 3.23Å
242D98.6Very high90.9Very high104 Ų10467 Ų6756%0.55635%0.354SS*.THydrogen-bonded Turntrans-59.7-16.4170.1-77-5.8000113.5E209 D210 N212 G244E209-D242 HydrophobicContact CB-CB 3.92Å; D210-D242 HydrophobicContact CB-CB 4.46Å; D210-D242 PolarHBondContact O-N 3.36Å; N212-D242 PolarHBondContact ND2-N 2.9Å; N212-D242 PolarHBondContact ND2-OD1 3.45Å; D242-G244 PolarHBondContact O-N 3.34Å; D242-G244 VanDerWaalsContact O-N 3.14Å
243D98.3Very high91.5Very high26 Ų2663.8 Ų63.814%0.13934%0.34CS..THydrogen-bonded Turntrans-69.3-3.5172.271.28000113.6H207 S208 E209 S241 Y245H207-D243 WeakPolarHBondContact CB-OD2 3.39Å; H207-D243 IonicContact CE1-OD1 3.84Å; H207-D243 IonicContact CG-OD2 3.43Å; H207-D243 VanDerWaalsContact ND1-CG 3.32Å; H207-D243 IonicContact ND1-OD1 3.05Å; H207-D243 PolarHBondContact ND1-OD1 3Å; H207-D243 IonicContact ND1-OD2 2.9Å; H207-D243 PolarHBondContact ND1-OD2 2.9Å; S208-D243 PolarHBondContact N-OD2 3.06Å; S208-D243 WeakPolarHBondContact OG-CB 3.49Å; E209-D243 HydrophobicContact CB-CB 4.02Å; E209-D243 HydrophobicContact CG-CB 3.98Å; S241-D243 VanDerWaalsContact CB-OD1 3.31Å; S241-D243 WeakPolarHBondContact CB-OD1 3.4Å; S241-D243 PolarHBondContact O-N 3.5Å; S241-D243 PolarHBondContact OG-N 2.7Å; S241-D243 PolarHBondContact OG-OD1 2.7Å; D243-Y245 VanDerWaalsContact C-N 3.31Å; D243-Y245 HydrophobicContact CB-CD2 4.2Å; D243-Y245 WeakPolarHBondContact O-CD2 3.31Å; D243-Y245 WeakPolarHBondContact OD1-CB 3.21Å; D243-Y245 PolarHBondContact OD1-N 3.18Å
244G98.1Very high91.4Very high68 Ų6867.3 Ų67.370%0.70135%0.354SS*.SBendtrans82.84.6177.600000113.9S241 D242S241-G244 PolarHBondContact O-N 3.09Å; S241-G244 VanDerWaalsContact O-N 3.09Å; D242-G244 PolarHBondContact O-N 3.34Å; D242-G244 VanDerWaalsContact O-N 3.14Å
245Y98.4Very high89.9Confident149 Ų14975.5 Ų75.558%0.58439%0.392SS*.  trans-104147.9-179.7-61.3-66.6000112.8H207 S241 D243H207-Y245 PolarHBondContact CE1-O 3.42Å; S241-Y245 PolarHBondContact N-O 3.23Å; D243-Y245 VanDerWaalsContact C-N 3.31Å; D243-Y245 HydrophobicContact CB-CD2 4.2Å; D243-Y245 WeakPolarHBondContact O-CD2 3.31Å; D243-Y245 WeakPolarHBondContact OD1-CB 3.21Å; D243-Y245 PolarHBondContact OD1-N 3.18Å
246I98.6Very high89.9Confident120 Ų12078.8 Ų78.862%0.61541%0.41SS*.EExtended strand (participates in β ladder)trans-108.6126.9163.2-59.2169.5000106.9T239 A240 F248T239-I246 CarbonylContact O-C 3.6Å; T239-I246 VanDerWaalsContact O-CA 3.27Å; T239-I246 WeakPolarHBondContact O-CA 3.22Å; A240-I246 HydrophobicContact CB-CG1 4.24Å; I246-F248 HydrophobicContact CG2-CE2 4.21Å
247K98.6Very high89.7Confident71 Ų7180.2 Ų80.231%0.30942%0.417SS..EExtended strand (participates in β ladder)trans-115.3139.1178.7-69.1-179.4-173.2175.90110.5A206 T238 T239 W249A206-K247 WeakPolarHBondContact O-CD 3.36Å; A206-K247 PolarHBondContact O-NZ 3.2Å; T238-K247 CarbonylContact C-O 3.55Å; T238-K247 VanDerWaalsContact CA-O 3.24Å; T238-K247 WeakPolarHBondContact CA-O 3.18Å; T239-K247 PolarHBondContact N-O 3.05Å; T239-K247 PolarHBondContact O-N 2.94Å; K247-W249 HydrophobicContact CB-CZ2 3.89Å; K247-W249 HydrophobicContact CD-CH2 4.09Å; K247-W249 HydrophobicContact CD-CZ2 3.65Å; K247-W249 HydrophobicContact CG-CZ2 4.42Å
248F97.6Very high89.4Confident154 Ų15484.7 Ų84.768%0.67544%0.44SS*.EExtended strand (participates in β ladder)trans-100.8130.8170.5-72.4-107.3000107.9I236 T238 I246I236-F248 HydrophobicContact CG2-CD1 4.13Å; T238-F248 HydrophobicContact CG2-CD1 3.37Å; T238-F248 HydrophobicContact CG2-CD2 4.15Å; T238-F248 HydrophobicContact CG2-CE1 3.28Å; T238-F248 HydrophobicContact CG2-CE2 4.07Å; T238-F248 HydrophobicContact CG2-CG 3.82Å; T238-F248 HydrophobicContact CG2-CZ 3.65Å; I246-F248 HydrophobicContact CG2-CE2 4.21Å
249W96.6Very high88.8Confident58 Ų5887.2 Ų87.222%0.2245%0.451CS..EExtended strand (participates in β ladder)trans-116.5128.1179-50.485.1000108L174 V203 A206 I236 L237 T239 K247L174-W249 HydrophobicContact CD2-CD2 4.06Å; L174-W249 HydrophobicContact CD2-CG 4.01Å; V203-W249 HydrophobicContact CG1-CH2 3.97Å; V203-W249 HydrophobicContact CG1-CZ3 3.96Å; V203-W249 HydrophobicContact CG2-CE3 4.43Å; V203-W249 HydrophobicContact CG2-CZ3 4.23Å; A206-W249 HydrophobicContact CB-CH2 4.07Å; A206-W249 HydrophobicContact CB-CZ2 3.79Å; A206-W249 WeakPolarHBondContact O-CH2 3.17Å; A206-W249 WeakPolarHBondContact O-CZ2 3.34Å; I236-W249 VanDerWaalsContact CA-O 3.32Å; I236-W249 WeakPolarHBondContact CA-O 3.41Å; L237-W249 HydrophobicContact CD1-CB 4.04Å; L237-W249 HydrophobicContact CD1-CG 3.93Å; L237-W249 HydrophobicContact CG-CB 4Å; L237-W249 HydrophobicContact CG-CG 4.44Å; L237-W249 PolarHBondContact N-O 3.46Å; L237-W249 PolarHBondContact O-N 3.09Å; T239-W249 PolarHBondContact OG1-NE1 3.09Å; K247-W249 HydrophobicContact CB-CZ2 3.89Å; K247-W249 HydrophobicContact CD-CH2 4.09Å; K247-W249 HydrophobicContact CD-CZ2 3.65Å; K247-W249 HydrophobicContact CG-CZ2 4.42Å
250S91.3Very high88.2Confident62 Ų6292.6 Ų92.643%0.43448%0.479SS..EExtended strand (participates in β ladder)trans-97.7134.5168.2162.50000109Q234Q234-S250 VanDerWaalsContact CD-OG 3.27Å; Q234-S250 WeakPolarHBondContact CG-OG 3.35Å; Q234-S250 VanDerWaalsContact NE2-CB 3.33Å; Q234-S250 PolarHBondContact NE2-OG 3.19Å
251I84.5Confident87.5Confident21 Ų2196.5 Ų96.511%0.10849%0.492CS..EExtended strand (participates in β ladder)trans-119119.5177.8-72.2-178.5000107.2I176 W200 W216 Q234 L235 L237I176-I251 HydrophobicContact CD1-CD1 4.19Å; I176-I251 HydrophobicContact CG1-CD1 3.97Å; W200-I251 HydrophobicContact CE3-CG2 4.49Å; W200-I251 HydrophobicContact CH2-CG2 3.14Å; W200-I251 HydrophobicContact CZ2-CG2 4.48Å; W200-I251 HydrophobicContact CZ3-CB 4.46Å; W200-I251 HydrophobicContact CZ3-CD1 4.39Å; W200-I251 HydrophobicContact CZ3-CG2 3.15Å; W216-I251 HydrophobicContact CH2-CD1 3.58Å; W216-I251 HydrophobicContact CZ3-CD1 3.82Å; Q234-I251 WeakPolarHBondContact CA-O 3.48Å; L235-I251 HydrophobicContact CB-CB 4.26Å; L235-I251 PolarHBondContact N-O 2.76Å; L235-I251 PolarHBondContact O-N 3.35Å; L237-I251 HydrophobicContact CD2-CD1 3.5Å
252K78.3Confident86.7Confident157 Ų157102.5 Ų102.568%0.68352%0.521SS*.EExtended strand (participates in β ladder)trans-87.7120.4170.2-65.7-171.2177.4-1700107.9D254K252-D254 PolarHBondContact O-N 3.14Å
253C65.9Low85.8Confident47 Ų47102.4 Ų102.432%0.31852%0.519SS..  trans-75.8112.7166.8-55.40000106.7C233C233-C253 HydrophobicContact CB-CB 4.1Å; C233-C253 PolarHBondContact O-N 2.72Å; C233-C253 PolarHBondContact O-SG 3.35Å; C233-C253 VanDerWaalsContact O-SG 3.33Å
254D62.6Low84.8Confident142 Ų142108.8 Ų108.876%0.75955%0.55SS**  trans-64.9132.2165.1-66.5-31.7000107.7K252K252-D254 PolarHBondContact O-N 3.14Å
255E47Very low83.6Confident256 Ų256112.5 Ų112.5100%1.19654%0.536SS*.  trans-580175.6-69.7-17716200112.9

Retrieved 255 of 255 residues in 239.7 ms (Link to these results)

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