A0A5K4E9E0_SCHMA Loading...

Putative 4-hydroxyphenylpyruvate dioxygenase

AlphaFold DB , UniProt , Accession A0A5K4E9E0, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 143 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1M33.2Very low48.8Very low240 Ų240141.4 Ų141.4100%1.18274%0.74SS**  0105.60-79.2-173.4-76.700106.7E3M1-E3 PolarHBondContact O-N 3.47Å
2S35.2Very low51Low118 Ų118137.3 Ų137.383%0.82572%0.715SS**  trans-68.7107.2176.848.50000108.4L4S2-L4 PolarHBondContact O-N 3.32Å
3E38.1Very low53.4Low182 Ų182133.8 Ų133.885%0.8570%0.702SS**  trans-57.2125.5168.4-85.5175.215000108.2M1 V5M1-E3 PolarHBondContact O-N 3.47Å; E3-V5 PolarHBondContact O-N 3.11Å
4L38.1Very low55.8Low133 Ų133128.5 Ų128.570%0.69668%0.678SS**  trans-53.8105.3169.7-98.778.4000107.7S2 F6S2-L4 PolarHBondContact O-N 3.32Å; L4-F6 HydrophobicContact CB-CD2 3.92Å; L4-F6 HydrophobicContact CB-CE2 3.96Å; L4-F6 HydrophobicContact CD2-CD2 4.07Å; L4-F6 HydrophobicContact CD2-CE1 4.49Å; L4-F6 HydrophobicContact CD2-CE2 3.34Å; L4-F6 HydrophobicContact CD2-CZ 3.59Å; L4-F6 HydrophobicContact CG-CE2 4.3Å; L4-F6 PolarHBondContact O-N 2.8Å
5V39Very low57.4Low128 Ų128131 Ų13178%0.77668%0.675SS**  trans-69.683.2162.2-174.70000105.6E3 N7E3-V5 PolarHBondContact O-N 3.11Å; V5-N7 PolarHBondContact O-N 3.2Å
6F42.9Very low59Low151 Ų151124.2 Ų124.266%0.66264%0.639SS**  trans-61.6100.7160.7-84.9-80.3000105.3L4 H8L4-F6 HydrophobicContact CB-CD2 3.92Å; L4-F6 HydrophobicContact CB-CE2 3.96Å; L4-F6 HydrophobicContact CD2-CD2 4.07Å; L4-F6 HydrophobicContact CD2-CE1 4.49Å; L4-F6 HydrophobicContact CD2-CE2 3.34Å; L4-F6 HydrophobicContact CD2-CZ 3.59Å; L4-F6 HydrophobicContact CG-CE2 4.3Å; L4-F6 PolarHBondContact O-N 2.8Å; F6-H8 PolarHBondContact O-N 3.17Å
7N44.3Very low60.6Low152 Ų152121.2 Ų121.281%0.81362%0.624SS**  trans-72.752.2177.1-145.89.3000108.8V5 K9V5-N7 PolarHBondContact O-N 3.2Å; N7-K9 PolarHBondContact O-N 2.81Å; N7-K9 VanDerWaalsContact O-N 3.09Å
8H55.7Low61.9Low161 Ų161121.8 Ų121.875%0.74562%0.623SS**  trans-67.9110.8176.7-108-50.5000106.3F6F6-H8 PolarHBondContact O-N 3.17Å
9K61.7Low63Low151 Ų151119 Ų11966%0.65761%0.612SS**PPolyproline II helixtrans-46127.3165.3-76.6178.4179.6172.50107.2N7 S11 E138N7-K9 PolarHBondContact O-N 2.81Å; N7-K9 VanDerWaalsContact O-N 3.09Å; K9-S11 PolarHBondContact O-N 2.99Å; K9-E138 IonicContact NZ-OE1 3.99Å
10P69.9Low64Low77 Ų77115.1 Ų115.150%0.559%0.593SS.*PPolyproline II helixtrans-56.5141.4-177.720.1-30.3000109.9T14P10-T14 HydrophobicContact CB-CG2 3.95Å
11S78.1Confident65.1Low62 Ų62115 Ų11543%0.43460%0.602SS.*PPolyproline II helixtrans-58.9158.6176.9730000110.8K9 V13 T14 R15K9-S11 PolarHBondContact O-N 2.99Å; S11-V13 PolarHBondContact O-N 3.25Å; S11-T14 PolarHBondContact O-N 2.98Å; S11-T14 VanDerWaalsContact O-N 3.1Å; S11-T14 PolarHBondContact OG-N 3.12Å; S11-T14 VanDerWaalsContact OG-N 3.13Å; S11-T14 PolarHBondContact OG-OG1 3.28Å; S11-T14 VanDerWaalsContact OG-OG1 3.12Å; S11-R15 PolarHBondContact O-N 2.87Å
12Q76.1Confident67.8Low93 Ų93104.6 Ų104.644%0.43556%0.556SS.*Hα-helixtrans-55.3-37.5176.7-165.8-157.456.100111.6R15 F16Q12-R15 PolarHBondContact O-N 2.98Å; Q12-F16 WeakPolarHBondContact O-CB 3.46Å; Q12-F16 PolarHBondContact O-N 3.31Å
13V82.3Confident70.4Confident91 Ų91104.7 Ų104.755%0.55255%0.554SS**Hα-helixtrans-64.6-49.4175.6178.50000111.2S11 R15 F16 L17S11-V13 PolarHBondContact O-N 3.25Å; V13-R15 VanDerWaalsContact C-N 3.3Å; V13-R15 PolarHBondContact O-N 3.1Å; V13-F16 PolarHBondContact O-N 3.15Å; V13-L17 HydrophobicContact CG1-CD1 4.1Å; V13-L17 HydrophobicContact CG1-CG 4.42Å; V13-L17 WeakPolarHBondContact O-CG 3.04Å; V13-L17 PolarHBondContact O-N 3.28Å
14T86.1Confident72.9Confident60 Ų6098.4 Ų98.437%0.36854%0.538SS..Hα-helixtrans-60-42.7178.1-61.30000111.2P10 S11 L17 Q18P10-T14 HydrophobicContact CB-CG2 3.95Å; S11-T14 PolarHBondContact O-N 2.98Å; S11-T14 VanDerWaalsContact O-N 3.1Å; S11-T14 PolarHBondContact OG-N 3.12Å; S11-T14 VanDerWaalsContact OG-N 3.13Å; S11-T14 PolarHBondContact OG-OG1 3.28Å; S11-T14 VanDerWaalsContact OG-OG1 3.12Å; T14-L17 PolarHBondContact O-N 3.04Å; T14-Q18 VanDerWaalsContact O-CG 3.31Å; T14-Q18 WeakPolarHBondContact O-CG 3.49Å; T14-Q18 PolarHBondContact O-N 3.4Å
15R80.3Confident75.4Confident166 Ų16697.8 Ų97.863%0.62654%0.535SS*.Hα-helixtrans-63.1-43.2177.4-171.6174.7-176.6177.10.6111.5S11 Q12 V13 Q18 V19S11-R15 PolarHBondContact O-N 2.87Å; Q12-R15 PolarHBondContact O-N 2.98Å; V13-R15 VanDerWaalsContact C-N 3.3Å; V13-R15 PolarHBondContact O-N 3.1Å; R15-Q18 PolarHBondContact O-N 3.37Å; R15-V19 WeakPolarHBondContact O-CB 3.42Å; R15-V19 VanDerWaalsContact O-CG2 3.29Å; R15-V19 WeakPolarHBondContact O-CG2 3.33Å; R15-V19 PolarHBondContact O-N 3.17Å
16F82.2Confident77.7Confident22 Ų2293.4 Ų93.410%0.09651%0.506CS..Hα-helixtrans-61.1-48.9175.4173.2-106.1000111.6Q12 V13 Q18 V19 N20 Q26Q12-F16 WeakPolarHBondContact O-CB 3.46Å; Q12-F16 PolarHBondContact O-N 3.31Å; V13-F16 PolarHBondContact O-N 3.15Å; F16-Q18 VanDerWaalsContact C-N 3.25Å; F16-Q18 PolarHBondContact O-N 2.92Å; F16-V19 PolarHBondContact O-N 2.79Å; F16-V19 VanDerWaalsContact O-N 3.17Å; F16-N20 HydrophobicContact CD2-CB 4.19Å; F16-N20 HydrophobicContact CE1-CB 4.24Å; F16-N20 HydrophobicContact CE2-CB 3.76Å; F16-N20 HydrophobicContact CZ-CB 3.79Å; F16-N20 WeakPolarHBondContact O-CB 3.2Å; F16-N20 PolarHBondContact O-N 3.29Å; F16-Q26 HydrophobicContact CB-CG 4.49Å; F16-Q26 HydrophobicContact CD1-CB 4.29Å; F16-Q26 HydrophobicContact CD2-CB 3.83Å; F16-Q26 HydrophobicContact CD2-CG 3.62Å; F16-Q26 HydrophobicContact CE1-CB 4.17Å; F16-Q26 HydrophobicContact CE2-CB 3.7Å; F16-Q26 HydrophobicContact CE2-CG 3.95Å; F16-Q26 HydrophobicContact CG-CB 4.12Å; F16-Q26 HydrophobicContact CG-CG 3.97Å; F16-Q26 HydrophobicContact CZ-CB 3.88Å
17L86.4Confident80Confident74 Ų7489.7 Ų89.739%0.38749%0.49SS..Hα-helixtrans-59.8-36.6179.5-68.8173.9000112.5V13 T14 S21 G22V13-L17 HydrophobicContact CG1-CD1 4.1Å; V13-L17 HydrophobicContact CG1-CG 4.42Å; V13-L17 WeakPolarHBondContact O-CG 3.04Å; V13-L17 PolarHBondContact O-N 3.28Å; T14-L17 PolarHBondContact O-N 3.04Å; L17-S21 WeakPolarHBondContact O-CA 3.31Å; L17-S21 PolarHBondContact O-N 3.26Å; L17-S21 VanDerWaalsContact O-N 3.11Å; L17-G22 WeakPolarHBondContact CD2-O 3.17Å; L17-G22 PolarHBondContact O-N 3Å
18Q85.3Confident82.4Confident132 Ų13286.3 Ų86.362%0.61747%0.471SS*.Hα-helixtrans-67.8-46.8175.2-73.6174.5-17.600112.1T14 R15 F16 S21T14-Q18 VanDerWaalsContact O-CG 3.31Å; T14-Q18 WeakPolarHBondContact O-CG 3.49Å; T14-Q18 PolarHBondContact O-N 3.4Å; R15-Q18 PolarHBondContact O-N 3.37Å; F16-Q18 VanDerWaalsContact C-N 3.25Å; F16-Q18 PolarHBondContact O-N 2.92Å; Q18-S21 PolarHBondContact O-N 3.46Å
19V81.3Confident84.3Confident68 Ų6880.5 Ų80.541%0.41245%0.454SS..Hα-helixtrans-68-46.4-178.9169.30000111.1R15 F16 S21 K108R15-V19 WeakPolarHBondContact O-CB 3.42Å; R15-V19 VanDerWaalsContact O-CG2 3.29Å; R15-V19 WeakPolarHBondContact O-CG2 3.33Å; R15-V19 PolarHBondContact O-N 3.17Å; F16-V19 PolarHBondContact O-N 2.79Å; F16-V19 VanDerWaalsContact O-N 3.17Å; V19-S21 PolarHBondContact O-N 3.19Å; V19-K108 WeakPolarHBondContact CG1-O 3.43Å
20N84.5Confident86Confident41 Ų4176 Ų7622%0.21944%0.437CS..THydrogen-bonded Turntrans-77.6-4.5-179.5-171.569.1000113.4F16 G22 P23F16-N20 HydrophobicContact CD2-CB 4.19Å; F16-N20 HydrophobicContact CE1-CB 4.24Å; F16-N20 HydrophobicContact CE2-CB 3.76Å; F16-N20 HydrophobicContact CZ-CB 3.79Å; F16-N20 WeakPolarHBondContact O-CB 3.2Å; F16-N20 PolarHBondContact O-N 3.29Å; N20-G22 VanDerWaalsContact C-N 3.26Å; N20-G22 PolarHBondContact ND2-O 3.43Å; N20-G22 PolarHBondContact O-N 2.91Å; N20-P23 PolarHBondContact ND2-O 2.84Å; N20-P23 VanDerWaalsContact ND2-O 3.12Å
21S87.2Confident87.3Confident114 Ų11476.8 Ų76.880%0.79745%0.451SS*.THydrogen-bonded Turntrans5637.1-176.7-560000113.6L17 Q18 V19L17-S21 WeakPolarHBondContact O-CA 3.31Å; L17-S21 PolarHBondContact O-N 3.26Å; L17-S21 VanDerWaalsContact O-N 3.11Å; Q18-S21 PolarHBondContact O-N 3.46Å; V19-S21 PolarHBondContact O-N 3.19Å
22G88.8Confident88.2Confident21 Ų2175.9 Ų75.922%0.21644%0.44CS..SBendtrans138.4-171.9-177.900000113.9L17 N20L17-G22 WeakPolarHBondContact CD2-O 3.17Å; L17-G22 PolarHBondContact O-N 3Å; N20-G22 VanDerWaalsContact C-N 3.26Å; N20-G22 PolarHBondContact ND2-O 3.43Å; N20-G22 PolarHBondContact O-N 2.91Å
23P91Very high89.2Confident120 Ų12079.2 Ų79.278%0.77946%0.461SS*.SBendtrans-67.3154.517630.5-35.3000111.7N20N20-P23 PolarHBondContact ND2-O 2.84Å; N20-P23 VanDerWaalsContact ND2-O 3.12Å
24G90.1Very high89.9Confident50 Ų5078.2 Ų78.252%0.51545%0.453SS..  trans176.2-175.5-178.800000112.6
25L89.6Confident90.4Very high119 Ų11975.3 Ų75.362%0.62344%0.435SS*.  trans-84.2114.4174.3-177.268000109.5H27 F111L25-H27 WeakPolarHBondContact CD1-O 3.13Å; L25-F111 HydrophobicContact CD2-CD2 4.46Å; L25-F111 HydrophobicContact CD2-CE2 3.73Å; L25-F111 HydrophobicContact CD2-CZ 4.48Å; L25-F111 HydrophobicContact CG-CD2 4.33Å; L25-F111 HydrophobicContact CG-CE2 3.91Å
26Q88.1Confident91.3Very high37 Ų3769.5 Ų69.517%0.17342%0.416CS..  trans-82.8-40.6178.3-175.3-166.752.500112.3F16 F111 F112F16-Q26 HydrophobicContact CB-CG 4.49Å; F16-Q26 HydrophobicContact CD1-CB 4.29Å; F16-Q26 HydrophobicContact CD2-CB 3.83Å; F16-Q26 HydrophobicContact CD2-CG 3.62Å; F16-Q26 HydrophobicContact CE1-CB 4.17Å; F16-Q26 HydrophobicContact CE2-CB 3.7Å; F16-Q26 HydrophobicContact CE2-CG 3.95Å; F16-Q26 HydrophobicContact CG-CB 4.12Å; F16-Q26 HydrophobicContact CG-CG 3.97Å; F16-Q26 HydrophobicContact CZ-CB 3.88Å; Q26-F111 VanDerWaalsContact O-CA 3.26Å; Q26-F111 WeakPolarHBondContact O-CA 3.43Å; Q26-F111 WeakPolarHBondContact O-CD2 3.28Å; Q26-F112 HydrophobicContact CG-CE1 4.02Å; Q26-F112 PolarHBondContact O-N 3.15Å
27H91.4Very high92Very high72 Ų7273 Ų7333%0.33344%0.435SS..EExtended strand (participates in β ladder)trans-155.1165.3-179.567.8-87.9000112.1L25 F112L25-H27 WeakPolarHBondContact CD1-O 3.13Å; H27-F112 WeakPolarHBondContact CA-O 3.31Å; H27-F112 HydrophobicContact CB-CD1 4Å; H27-F112 HydrophobicContact CB-CD2 3.67Å; H27-F112 HydrophobicContact CB-CE1 3.77Å; H27-F112 HydrophobicContact CB-CE2 3.41Å; H27-F112 VanDerWaalsContact CB-CE2 3.41Å; H27-F112 HydrophobicContact CB-CG 3.96Å; H27-F112 HydrophobicContact CB-CZ 3.47Å; H27-F112 VanDerWaalsContact CB-CZ 3.47Å; H27-F112 WeakPolarHBondContact CB-O 3.45Å; H27-F112 AromaticContact CG-CE2 3.68Å; H27-F112 AromaticContact CG-CZ 3.58Å; H27-F112 AromaticContact ND1-CZ 3.66Å
28M94.3Very high92.6Very high81 Ų8170.4 Ų70.440%0.39943%0.425SS..EExtended strand (participates in β ladder)trans-127.8122.9173.7178.2173.75700109.6L30 F111 F112 M113 E114M28-L30 HydrophobicContact CE-CD2 3.93Å; M28-L30 HydrophobicContact CG-CD2 4.01Å; M28-L30 HydrophobicContact SD-CD2 4.01Å; M28-F111 HydrophobicContact CB-CE2 4.3Å; M28-F111 HydrophobicContact CB-CZ 3.99Å; M28-F112 PolarHBondContact N-O 3.41Å; M28-M113 HydrophobicContact CE-CG 4.3Å; M28-M113 HydrophobicContact CE-SD 3.95Å; M28-M113 WeakPolarHBondContact O-CA 3.35Å; M28-E114 PolarHBondContact O-N 3.44Å
29G95Very high93.2Very high39 Ų3964.1 Ų64.140%0.40240%0.395SS..EExtended strand (participates in β ladder)trans-85128.4170.100000111.1E114G29-E114 CarbonylContact C-O 3.57Å; G29-E114 WeakPolarHBondContact CA-O 3.26Å
30L97.6Very high94Very high56 Ų5662.6 Ų62.629%0.29339%0.39SS..EExtended strand (participates in β ladder)trans-108.6122.2178-60.6178.5000108.8M28 M113 E114 L115 I116M28-L30 HydrophobicContact CE-CD2 3.93Å; M28-L30 HydrophobicContact CG-CD2 4.01Å; M28-L30 HydrophobicContact SD-CD2 4.01Å; L30-M113 HydrophobicContact CD1-SD 3.98Å; L30-E114 PolarHBondContact N-O 3.43Å; L30-L115 HydrophobicContact CB-CD2 4.1Å; L30-L115 HydrophobicContact CD1-CD2 3.99Å; L30-I116 PolarHBondContact O-N 3.21Å
31A97Very high94.6Very high95 Ų9564.1 Ų64.179%0.78540%0.401SS*.EExtended strand (participates in β ladder)trans-71.7128.8173.500000110I116A31-I116 CarbonylContact C-O 3.56Å; A31-I116 WeakPolarHBondContact CA-O 3.29Å
32I97.9Very high95.1Very high43 Ų4360.3 Ų60.322%0.22137%0.374CS..  trans-134.9135.6-175.1-60.2-61.7000109.1N34 I35 A38 L115 I116 E117I32-N34 VanDerWaalsContact CG2-C 3.46Å; I32-N34 WeakPolarHBondContact CG2-O 3.46Å; I32-I35 HydrophobicContact CG2-CB 4.37Å; I32-A38 HydrophobicContact CD1-CB 4.43Å; I32-A38 HydrophobicContact CG1-CB 4.49Å; I32-A38 HydrophobicContact CG2-CB 3.56Å; I32-L115 HydrophobicContact CD1-CD2 4.45Å; I32-L115 HydrophobicContact CG1-CB 4Å; I32-L115 HydrophobicContact CG1-CD2 4.2Å; I32-I116 PolarHBondContact N-O 3.3Å; I32-E117 VanDerWaalsContact O-CA 3.25Å; I32-E117 WeakPolarHBondContact O-CA 3.01Å; I32-E117 VanDerWaalsContact O-CB 3.25Å; I32-E117 WeakPolarHBondContact O-CB 3.46Å; I32-E117 WeakPolarHBondContact O-CG 3.48Å
33D96.4Very high95.5Very high163 Ų16363.8 Ų63.887%0.87238%0.381SS*.SBendtrans-82.2-30.6179-64.5-30.6000113.2E117D33-E117 VanDerWaalsContact O-CD 3.29Å
34N97.2Very high95.8Very high69 Ų6965.8 Ų65.837%0.36938%0.379SS..  trans-136.493.5175.9-177.6-22.6000110.1I32 I36 D37 A38 E117I32-N34 VanDerWaalsContact CG2-C 3.46Å; I32-N34 WeakPolarHBondContact CG2-O 3.46Å; N34-I36 VanDerWaalsContact C-N 3.32Å; N34-I36 PolarHBondContact O-N 2.9Å; N34-I36 PolarHBondContact OD1-N 3.45Å; N34-D37 PolarHBondContact ND2-OD2 3.3Å; N34-D37 PolarHBondContact O-N 2.82Å; N34-D37 PolarHBondContact OD1-N 2.9Å; N34-A38 WeakPolarHBondContact O-CB 3.43Å; N34-A38 PolarHBondContact O-N 3.03Å; N34-E117 WeakPolarHBondContact CA-OE2 3.34Å
35I98.1Very high96.2Very high0 Ų069.3 Ų69.30%039%0.387CS..Hα-helixtrans-71.4-26.5-174.2-165.8173.1000112.7I32 A39 I81 L98 I100 L115 E117I32-I35 HydrophobicContact CG2-CB 4.37Å; I35-A39 WeakPolarHBondContact O-CB 3.39Å; I35-A39 PolarHBondContact O-N 3.13Å; I35-I81 HydrophobicContact CD1-CG2 4.45Å; I35-I81 HydrophobicContact CG1-CD1 4.48Å; I35-I81 HydrophobicContact CG2-CD1 3.74Å; I35-I81 HydrophobicContact CG2-CG1 4.38Å; I35-I81 HydrophobicContact CG2-CG2 4.28Å; I35-L98 HydrophobicContact CD1-CB 4.28Å; I35-L98 HydrophobicContact CG2-CB 3.96Å; I35-L98 HydrophobicContact CG2-CD2 3.87Å; I35-I100 HydrophobicContact CD1-CG2 4.01Å; I35-I100 HydrophobicContact CG1-CG2 4.09Å; I35-L115 HydrophobicContact CD1-CB 4.05Å; I35-L115 WeakPolarHBondContact CD1-O 3.23Å; I35-L115 HydrophobicContact CG1-CB 3.97Å; I35-E117 HydrophobicContact CB-CB 3.83Å; I35-E117 HydrophobicContact CG2-CB 3.91Å; I35-E117 WeakPolarHBondContact CG2-OE2 3.46Å; I35-E117 PolarHBondContact N-OE2 3.06Å
36I97.6Very high96.5Very high44 Ų4466.4 Ų66.423%0.22639%0.385CS..Hα-helixtrans-64.4-52.3175.5-65.7171.8000109.5N34 A39 A40 K75 I81N34-I36 VanDerWaalsContact C-N 3.32Å; N34-I36 PolarHBondContact O-N 2.9Å; N34-I36 PolarHBondContact OD1-N 3.45Å; I36-A39 PolarHBondContact O-N 3.1Å; I36-A40 WeakPolarHBondContact O-CB 3.31Å; I36-A40 PolarHBondContact O-N 3.21Å; I36-K75 HydrophobicContact CD1-CB 4.22Å; I36-K75 HydrophobicContact CD1-CD 4.37Å; I36-I81 HydrophobicContact CB-CD1 4.28Å; I36-I81 HydrophobicContact CG1-CD1 3.49Å; I36-I81 VanDerWaalsContact CG1-CD1 3.49Å
37D97.8Very high96.9Very high94 Ų9467.1 Ų67.150%0.50339%0.39SS..Hα-helixtrans-69-37.8-178.8-69.2-16.6000111.6N34 A40 T41N34-D37 PolarHBondContact ND2-OD2 3.3Å; N34-D37 PolarHBondContact O-N 2.82Å; N34-D37 PolarHBondContact OD1-N 2.9Å; D37-A40 PolarHBondContact O-N 3.38Å; D37-T41 WeakPolarHBondContact O-CB 3.23Å; D37-T41 PolarHBondContact O-N 2.96Å; D37-T41 PolarHBondContact O-OG1 2.9Å
38A98.3Very high97.1Very high20 Ų2070.4 Ų70.417%0.16540%0.403CS..Hα-helixtrans-63.7-47175.200000111.7I32 N34 A40 T41 C42 L115I32-A38 HydrophobicContact CD1-CB 4.43Å; I32-A38 HydrophobicContact CG1-CB 4.49Å; I32-A38 HydrophobicContact CG2-CB 3.56Å; N34-A38 WeakPolarHBondContact O-CB 3.43Å; N34-A38 PolarHBondContact O-N 3.03Å; A38-A40 VanDerWaalsContact C-N 3.33Å; A38-A40 PolarHBondContact O-N 3.31Å; A38-T41 PolarHBondContact O-N 3.46Å; A38-C42 WeakPolarHBondContact O-CB 3.33Å; A38-C42 PolarHBondContact O-N 2.8Å; A38-C42 PolarHBondContact O-SG 2.98Å; A38-L115 HydrophobicContact CB-CD1 4.13Å
39A97.9Very high97.2Very high0 Ų067 Ų670%039%0.386CS..Hα-helixtrans-62.1-40.9177.100000111.6I35 I36 C42 R43 F49 I100I35-A39 WeakPolarHBondContact O-CB 3.39Å; I35-A39 PolarHBondContact O-N 3.13Å; I36-A39 PolarHBondContact O-N 3.1Å; A39-C42 PolarHBondContact O-N 2.93Å; A39-R43 WeakPolarHBondContact O-CG 3.34Å; A39-R43 PolarHBondContact O-N 2.85Å; A39-F49 HydrophobicContact CB-CE2 4.4Å; A39-F49 HydrophobicContact CB-CZ 4.4Å; A39-I100 HydrophobicContact CB-CD1 4.2Å; A39-I100 HydrophobicContact CB-CG2 4.34Å
40A97.9Very high97.1Very high36 Ų3668.3 Ų68.330%0.29838%0.383SS..Hα-helixtrans-61.1-45.2174.300000111.8I36 D37 A38 R43 Q44I36-A40 WeakPolarHBondContact O-CB 3.31Å; I36-A40 PolarHBondContact O-N 3.21Å; D37-A40 PolarHBondContact O-N 3.38Å; A38-A40 VanDerWaalsContact C-N 3.33Å; A38-A40 PolarHBondContact O-N 3.31Å; A40-R43 PolarHBondContact O-N 2.84Å; A40-Q44 WeakPolarHBondContact O-CG 3.41Å; A40-Q44 PolarHBondContact O-N 2.77Å
41T98.2Very high96.8Very high74 Ų7471.2 Ų71.245%0.45440%0.403SS..Hα-helixtrans-63.1-44.8177.6-58.90000111.4D37 A38 R43 Q44 N45D37-T41 WeakPolarHBondContact O-CB 3.23Å; D37-T41 PolarHBondContact O-N 2.96Å; D37-T41 PolarHBondContact O-OG1 2.9Å; A38-T41 PolarHBondContact O-N 3.46Å; T41-R43 PolarHBondContact O-N 2.92Å; T41-Q44 PolarHBondContact O-N 3.49Å; T41-N45 PolarHBondContact O-N 3.47Å; T41-N45 VanDerWaalsContact O-N 3.15Å; T41-N45 PolarHBondContact O-ND2 3.43Å
42C97.6Very high96.6Very high34 Ų3467 Ų6723%0.2337%0.368CS..Hα-helixtrans-57.9-46.2175-74.10000111.7A38 A39 Q44 N45 G46 I47 F49A38-C42 WeakPolarHBondContact O-CB 3.33Å; A38-C42 PolarHBondContact O-N 2.8Å; A38-C42 PolarHBondContact O-SG 2.98Å; A39-C42 PolarHBondContact O-N 2.93Å; C42-Q44 PolarHBondContact O-N 3.05Å; C42-N45 CarbonylContact O-C 3.56Å; C42-N45 PolarHBondContact O-N 3.5Å; C42-N45 VanDerWaalsContact O-N 3.1Å; C42-G46 PolarHBondContact O-N 2.98Å; C42-I47 HydrophobicContact CB-CB 3.9Å; C42-I47 HydrophobicContact CB-CG1 4.1Å; C42-I47 HydrophobicContact CB-CG2 4.29Å; C42-I47 WeakPolarHBondContact O-CB 3.37Å; C42-I47 WeakPolarHBondContact O-CG1 3.36Å; C42-I47 PolarHBondContact O-N 2.7Å; C42-F49 HydrophobicContact CB-CE2 3.65Å; C42-F49 HydrophobicContact CB-CZ 3.51Å
43R97Very high96.4Very high94 Ų9465.8 Ų65.836%0.35536%0.364SS..Hα-helixtrans-60.7-43.6177.4-75.4-178.61781073.1112.5A39 A40 T41 N45 G46 F49 S79A39-R43 WeakPolarHBondContact O-CG 3.34Å; A39-R43 PolarHBondContact O-N 2.85Å; A40-R43 PolarHBondContact O-N 2.84Å; T41-R43 PolarHBondContact O-N 2.92Å; R43-N45 PolarHBondContact O-N 2.86Å; R43-G46 PolarHBondContact O-N 2.9Å; R43-F49 HydrophobicContact CG-CD2 3.86Å; R43-F49 HydrophobicContact CG-CE2 3.9Å; R43-S79 VanDerWaalsContact CZ-O 3.24Å; R43-S79 PolarHBondContact NH1-O 2.87Å; R43-S79 PolarHBondContact NH2-O 3.43Å
44Q97.8Very high96.3Very high161 Ų16162.1 Ų62.175%0.75234%0.344SS*.Hα-helixtrans-60.5-29.8176.5-70.6170.929.500112.2A40 T41 C42 G46A40-Q44 WeakPolarHBondContact O-CG 3.41Å; A40-Q44 PolarHBondContact O-N 2.77Å; T41-Q44 PolarHBondContact O-N 3.49Å; C42-Q44 PolarHBondContact O-N 3.05Å; Q44-G46 VanDerWaalsContact C-N 3.32Å
45N97.9Very high96.1Very high125 Ų12560.3 Ų60.367%0.66834%0.335SS*.THydrogen-bonded Turntrans-9113.8176.2-71.2-83.4000113.6T41 C42 R43T41-N45 PolarHBondContact O-N 3.47Å; T41-N45 VanDerWaalsContact O-N 3.15Å; T41-N45 PolarHBondContact O-ND2 3.43Å; C42-N45 CarbonylContact O-C 3.56Å; C42-N45 PolarHBondContact O-N 3.5Å; C42-N45 VanDerWaalsContact O-N 3.1Å; R43-N45 PolarHBondContact O-N 2.86Å
46G96.3Very high96Very high58 Ų5860.3 Ų60.360%0.59834%0.335SS*.THydrogen-bonded Turntrans85.57.117300000115.5C42 R43 Q44C42-G46 PolarHBondContact O-N 2.98Å; R43-G46 PolarHBondContact O-N 2.9Å; Q44-G46 VanDerWaalsContact C-N 3.32Å
47I96Very high95.9Very high52 Ų5258.6 Ų58.627%0.26733%0.326SS..  trans-73.6129.9173.4-55.5-59.9000109.6C42 F49 T102C42-I47 HydrophobicContact CB-CB 3.9Å; C42-I47 HydrophobicContact CB-CG1 4.1Å; C42-I47 HydrophobicContact CB-CG2 4.29Å; C42-I47 WeakPolarHBondContact O-CB 3.37Å; C42-I47 WeakPolarHBondContact O-CG1 3.36Å; C42-I47 PolarHBondContact O-N 2.7Å; I47-F49 HydrophobicContact CG2-CE1 4.43Å; I47-F49 HydrophobicContact CG2-CE2 4.14Å; I47-F49 HydrophobicContact CG2-CZ 4.05Å; I47-T102 HydrophobicContact CG2-CG2 3.68Å
48K95.6Very high95.7Very high140 Ų14059.9 Ų59.961%0.60933%0.329SS*.  trans-98141.3174.7-62.1-178.8-178.8-179.90110.4T102 E103K48-T102 CarbonylContact O-C 3.52Å; K48-T102 VanDerWaalsContact O-CA 3.31Å; K48-T102 WeakPolarHBondContact O-CA 3.29Å; K48-E103 HydrophobicContact CB-CB 4.28Å; K48-E103 HydrophobicContact CB-CG 3.97Å; K48-E103 WeakPolarHBondContact CB-OE2 3.05Å; K48-E103 VanDerWaalsContact CD-OE2 3.23Å; K48-E103 WeakPolarHBondContact CD-OE2 3.5Å; K48-E103 PolarHBondContact O-N 3.35Å
49F95.8Very high95.4Very high11 Ų1161 Ų615%0.04833%0.334CS..BIsolated β-bridgetrans-115.5151.8177.7-66.4-82.1000110.2A39 C42 R43 I47 T51 I100 F101 T102 L115A39-F49 HydrophobicContact CB-CE2 4.4Å; A39-F49 HydrophobicContact CB-CZ 4.4Å; C42-F49 HydrophobicContact CB-CE2 3.65Å; C42-F49 HydrophobicContact CB-CZ 3.51Å; R43-F49 HydrophobicContact CG-CD2 3.86Å; R43-F49 HydrophobicContact CG-CE2 3.9Å; I47-F49 HydrophobicContact CG2-CE1 4.43Å; I47-F49 HydrophobicContact CG2-CE2 4.14Å; I47-F49 HydrophobicContact CG2-CZ 4.05Å; F49-T51 PolarHBondContact O-N 3.21Å; F49-I100 HydrophobicContact CB-CD1 3.85Å; F49-I100 HydrophobicContact CB-CG1 4.04Å; F49-I100 HydrophobicContact CD1-CB 4.36Å; F49-I100 HydrophobicContact CD1-CD1 3.7Å; F49-I100 HydrophobicContact CD1-CG1 3.57Å; F49-I100 HydrophobicContact CD1-CG2 4.06Å; F49-I100 HydrophobicContact CD2-CD1 4.14Å; F49-I100 HydrophobicContact CE1-CD1 4.25Å; F49-I100 HydrophobicContact CE1-CG1 4.21Å; F49-I100 HydrophobicContact CE1-CG2 3.82Å; F49-I100 HydrophobicContact CG-CD1 3.63Å; F49-I100 HydrophobicContact CG-CG1 3.93Å; F49-F101 CarbonylContact C-O 3.57Å; F49-F101 VanDerWaalsContact CA-O 3.29Å; F49-F101 WeakPolarHBondContact CA-O 3.13Å; F49-F101 WeakPolarHBondContact CB-O 3.3Å; F49-F101 WeakPolarHBondContact CD1-O 3.37Å; F49-T102 HydrophobicContact CD1-CG2 4.08Å; F49-T102 HydrophobicContact CE1-CG2 3.8Å; F49-L115 HydrophobicContact CE1-CD1 4.18Å; F49-L115 HydrophobicContact CE1-CG 4.4Å; F49-L115 HydrophobicContact CZ-CD1 4.06Å
50I92.3Very high95.1Very high65 Ų6561 Ų6133%0.33333%0.334SS..PPolyproline II helixtrans-61.7127.3170.2-66171.7000108.3F101I50-F101 HydrophobicContact CD1-CB 3.95Å; I50-F101 HydrophobicContact CG1-CB 4.49Å; I50-F101 PolarHBondContact N-O 3.36Å
51T92.1Very high94.8Very high117 Ų11762.8 Ų62.872%0.71834%0.344SS*.PPolyproline II helixtrans-87.1117175.4-57.80000109.4F49F49-T51 PolarHBondContact O-N 3.21Å
52A93Very high94.5Very high6 Ų666.8 Ų66.85%0.0536%0.358CS..PPolyproline II helixtrans-73.6137.8169.600000110.4Y56 Y57 L82 L133A52-Y56 HydrophobicContact CB-CD1 4.37Å; A52-Y56 HydrophobicContact CB-CG 4.28Å; A52-Y57 HydrophobicContact CB-CE2 3.93Å; A52-L82 HydrophobicContact CB-CD2 3.69Å; A52-L133 HydrophobicContact CB-CD1 3.64Å
53P93Very high94Very high19 Ų1968.3 Ų68.312%0.12336%0.359CS..PPolyproline II helixtrans-64.1156.2175.1-22.134.2000112.5V55 Y56 A136 L137P53-V55 HydrophobicContact CB-CG1 4.21Å; P53-V55 PolarHBondContact O-N 3.12Å; P53-Y56 VanDerWaalsContact O-CB 3.23Å; P53-Y56 WeakPolarHBondContact O-CB 3.43Å; P53-Y56 PolarHBondContact O-N 2.63Å; P53-A136 HydrophobicContact CG-CB 4.31Å; P53-L137 HydrophobicContact CG-CD2 3.79Å; P53-L137 HydrophobicContact CG-CG 4.24Å
54D94.4Very high93.8Very high86 Ų8664.2 Ų64.246%0.4634%0.344SS..Hα-helixtrans-55.5-37.4-178.4-83.49.4000113.4Y56 Y57 E58 K77D54-Y56 PolarHBondContact O-N 3.09Å; D54-Y56 VanDerWaalsContact O-N 3.11Å; D54-Y57 PolarHBondContact O-N 3.12Å; D54-E58 WeakPolarHBondContact O-CG 3.41Å; D54-E58 PolarHBondContact O-N 3.46Å; D54-K77 VanDerWaalsContact CG-CE 3.44Å; D54-K77 WeakPolarHBondContact OD1-CE 3.43Å; D54-K77 IonicContact OD1-NZ 2.81Å; D54-K77 PolarHBondContact OD1-NZ 3.46Å; D54-K77 IonicContact OD2-NZ 3.99Å; D54-K77 PolarHBondContact OD2-NZ 2.59Å
55V93.6Very high93.5Very high30 Ų3060.1 Ų60.118%0.18233%0.327CS..Hα-helixtrans-58-26.6178.372.80000113.3P53 Y57 T59 A136 I139P53-V55 HydrophobicContact CB-CG1 4.21Å; P53-V55 PolarHBondContact O-N 3.12Å; V55-Y57 VanDerWaalsContact C-N 3.34Å; V55-Y57 PolarHBondContact O-N 2.88Å; V55-T59 HydrophobicContact CG2-CG2 4.32Å; V55-T59 WeakPolarHBondContact O-CG2 3.49Å; V55-T59 PolarHBondContact O-N 3.31Å; V55-T59 PolarHBondContact O-OG1 2.73Å; V55-A136 HydrophobicContact CG1-CB 3.7Å; V55-I139 HydrophobicContact CG1-CB 4.37Å; V55-I139 HydrophobicContact CG1-CG2 4.28Å; V55-I139 HydrophobicContact CG2-CG2 4.35Å
56Y95.1Very high93.2Very high1 Ų155.2 Ų55.20%0.00430%0.3CS..Hα-helixtrans-60.5-45.7173.5173.2-88.4000111.2A52 P53 D54 T59 L60 R63 L82 V83 N129 A132A52-Y56 HydrophobicContact CB-CD1 4.37Å; A52-Y56 HydrophobicContact CB-CG 4.28Å; P53-Y56 VanDerWaalsContact O-CB 3.23Å; P53-Y56 WeakPolarHBondContact O-CB 3.43Å; P53-Y56 PolarHBondContact O-N 2.63Å; D54-Y56 PolarHBondContact O-N 3.09Å; D54-Y56 VanDerWaalsContact O-N 3.11Å; Y56-T59 PolarHBondContact O-OG1 2.75Å; Y56-T59 VanDerWaalsContact O-OG1 3.14Å; Y56-L60 HydrophobicContact CE1-CD1 4.14Å; Y56-L60 HydrophobicContact CE1-CD2 4.46Å; Y56-L60 PolarHBondContact O-N 2.82Å; Y56-R63 PolarHBondContact O-NH2 2.92Å; Y56-L82 HydrophobicContact CD1-CD2 3.87Å; Y56-L82 HydrophobicContact CD2-CD2 4.21Å; Y56-L82 HydrophobicContact CE1-CB 4.44Å; Y56-L82 HydrophobicContact CE1-CD2 3.49Å; Y56-L82 VanDerWaalsContact CE1-CD2 3.49Å; Y56-L82 HydrophobicContact CE2-CD2 3.81Å; Y56-L82 HydrophobicContact CG-CD2 4.24Å; Y56-L82 VanDerWaalsContact CZ-CD2 3.45Å; Y56-L82 VanDerWaalsContact OH-CA 3.28Å; Y56-L82 WeakPolarHBondContact OH-CA 3.25Å; Y56-L82 WeakPolarHBondContact OH-CB 3.25Å; Y56-V83 PolarHBondContact OH-N 2.81Å; Y56-V83 PolarHBondContact OH-O 2.95Å; Y56-N129 PolarHBondContact OH-OD1 2.86Å; Y56-A132 HydrophobicContact CD2-CB 4.31Å; Y56-A132 HydrophobicContact CE2-CB 4.05Å
57Y95.8Very high93Very high7 Ų761.7 Ų61.73%0.02731%0.312CS..Hα-helixtrans-77.4-36.2-177.7-59.3-75.5000111.7A52 D54 V55 T59 L60 L73 L76 K77 G80A52-Y57 HydrophobicContact CB-CE2 3.93Å; D54-Y57 PolarHBondContact O-N 3.12Å; V55-Y57 VanDerWaalsContact C-N 3.34Å; V55-Y57 PolarHBondContact O-N 2.88Å; Y57-T59 PolarHBondContact O-N 3.05Å; Y57-L60 WeakPolarHBondContact O-CB 3.43Å; Y57-L60 PolarHBondContact O-N 2.89Å; Y57-L60 VanDerWaalsContact O-N 3.13Å; Y57-L73 HydrophobicContact CD1-CD1 4.42Å; Y57-L76 HydrophobicContact CE1-CB 4.38Å; Y57-K77 HydrophobicContact CD1-CB 3.84Å; Y57-K77 HydrophobicContact CD1-CG 4.41Å; Y57-K77 HydrophobicContact CD2-CB 4.04Å; Y57-K77 HydrophobicContact CD2-CD 4.21Å; Y57-K77 HydrophobicContact CD2-CG 3.67Å; Y57-K77 VanDerWaalsContact CE1-CA 3.43Å; Y57-K77 HydrophobicContact CE1-CB 4.14Å; Y57-K77 HydrophobicContact CE2-CB 4.3Å; Y57-K77 HydrophobicContact CE2-CG 4Å; Y57-K77 HydrophobicContact CG-CB 3.79Å; Y57-K77 HydrophobicContact CG-CD 4.31Å; Y57-K77 HydrophobicContact CG-CG 3.89Å; Y57-G80 WeakPolarHBondContact OH-CA 3.48Å
58E93.4Very high92.8Very high122 Ų12265.5 Ų65.557%0.5733%0.329SS*.Hα-helixtrans-59.3-35.9175.7-68.5170.7-175.300112.1D54D54-E58 WeakPolarHBondContact O-CG 3.41Å; D54-E58 PolarHBondContact O-N 3.46Å
59T91.6Very high92.6Very high44 Ų4459.8 Ų59.827%0.2730%0.304SS..THydrogen-bonded Turntrans-91.9-4.7179600000113.5V55 Y56 Y57 S61 Q62 R63V55-T59 HydrophobicContact CG2-CG2 4.32Å; V55-T59 WeakPolarHBondContact O-CG2 3.49Å; V55-T59 PolarHBondContact O-N 3.31Å; V55-T59 PolarHBondContact O-OG1 2.73Å; Y56-T59 PolarHBondContact O-OG1 2.75Å; Y56-T59 VanDerWaalsContact O-OG1 3.14Å; Y57-T59 PolarHBondContact O-N 3.05Å; T59-S61 PolarHBondContact O-N 3.43Å; T59-Q62 WeakPolarHBondContact O-CB 3.4Å; T59-Q62 PolarHBondContact O-N 3.33Å; T59-R63 PolarHBondContact O-NE 3.3Å
60L93.2Very high92.5Very high0 Ų064.1 Ų64.10%034%0.336CS..Hα-helixtrans-66.1-40.7-173.6-170.364.3000112.4Y56 Y57 Q62 R63 I64 L66 L73 L76 V83Y56-L60 HydrophobicContact CE1-CD1 4.14Å; Y56-L60 HydrophobicContact CE1-CD2 4.46Å; Y56-L60 PolarHBondContact O-N 2.82Å; Y57-L60 WeakPolarHBondContact O-CB 3.43Å; Y57-L60 PolarHBondContact O-N 2.89Å; Y57-L60 VanDerWaalsContact O-N 3.13Å; L60-Q62 PolarHBondContact O-N 2.72Å; L60-R63 PolarHBondContact O-N 2.96Å; L60-I64 HydrophobicContact CD1-CD1 3.8Å; L60-I64 HydrophobicContact CD1-CG1 4.33Å; L60-I64 PolarHBondContact O-N 2.94Å; L60-L66 HydrophobicContact CD2-CD2 4.05Å; L60-L66 HydrophobicContact CG-CD2 4.18Å; L60-L73 HydrophobicContact CB-CD1 4.29Å; L60-L73 HydrophobicContact CD2-CD1 3.92Å; L60-L76 HydrophobicContact CD2-CD1 4Å; L60-V83 HydrophobicContact CD1-CB 4.42Å; L60-V83 HydrophobicContact CD2-CG2 4.37Å
61S91.4Very high92.6Very high73 Ų7361.6 Ų61.651%0.5132%0.323SS..Hα-helixtrans-66.1-21.5179.661.70000113.6T59 R63T59-S61 PolarHBondContact O-N 3.43Å; S61-R63 VanDerWaalsContact C-N 3.3Å
62Q90.8Very high92.7Very high157 Ų15759.5 Ų59.573%0.73431%0.307SS*.Hα-helixtrans-76.2-24.7174.7-57.4175.25.300111.6T59 L60T59-Q62 WeakPolarHBondContact O-CB 3.4Å; T59-Q62 PolarHBondContact O-N 3.33Å; L60-Q62 PolarHBondContact O-N 2.72Å
63R88.8Confident92.9Very high67 Ų6761.8 Ų61.825%0.25332%0.318SS..Hα-helixtrans-98.5-33.8-175.7-64179.1-70.3134.4-5.8111.7Y56 T59 L60 S61 K85Y56-R63 PolarHBondContact O-NH2 2.92Å; T59-R63 PolarHBondContact O-NE 3.3Å; L60-R63 PolarHBondContact O-N 2.96Å; S61-R63 VanDerWaalsContact C-N 3.3Å; R63-K85 WeakPolarHBondContact O-CD 3.2Å; R63-K85 WeakPolarHBondContact O-CE 3.34Å; R63-K85 PolarHBondContact O-NZ 2.69Å
64I91.2Very high93Very high8 Ų866.6 Ų66.64%0.04134%0.339CS..SBendtrans-131138.3-167.6-55.5-173000110.8L60 L66 L71 V83 K85L60-I64 HydrophobicContact CD1-CD1 3.8Å; L60-I64 HydrophobicContact CD1-CG1 4.33Å; L60-I64 PolarHBondContact O-N 2.94Å; I64-L66 VanDerWaalsContact C-N 3.31Å; I64-L66 HydrophobicContact CB-CD2 4.26Å; I64-L66 HydrophobicContact CG2-CD2 4.1Å; I64-L66 PolarHBondContact O-N 3.19Å; I64-L71 HydrophobicContact CG2-CD1 3.89Å; I64-V83 HydrophobicContact CD1-CB 3.77Å; I64-V83 HydrophobicContact CD1-CG1 3.67Å; I64-V83 WeakPolarHBondContact CD1-O 3.38Å; I64-K85 HydrophobicContact CD1-CB 4.38Å; I64-K85 HydrophobicContact CG1-CB 4.16Å; I64-K85 HydrophobicContact CG1-CD 4.32Å; I64-K85 HydrophobicContact CG1-CG 4.33Å; I64-K85 HydrophobicContact CG2-CB 4.45Å
65N92.2Very high93.1Very high75 Ų7568 Ų6840%0.40134%0.341SS..  trans-77.782.4172.6-167.6-12.4000110.9K67 E68 F69N65-K67 VanDerWaalsContact C-N 3.31Å; N65-K67 PolarHBondContact O-N 3.09Å; N65-E68 HydrophobicContact CB-CB 4.23Å; N65-E68 VanDerWaalsContact CG-CB 3.47Å; N65-E68 WeakPolarHBondContact ND2-CB 3.4Å; N65-E68 PolarHBondContact ND2-OE2 2.9Å; N65-E68 PolarHBondContact OD1-N 2.72Å; N65-F69 HydrophobicContact CB-CD2 4.45Å; N65-F69 WeakPolarHBondContact O-CD2 3.38Å; N65-F69 PolarHBondContact O-N 2.85Å
66L92.3Very high93.3Very high21 Ų2166.7 Ų66.711%0.1133%0.333CS..THydrogen-bonded Turntrans-59.3-40.3-175.1-63179.9000113.1L60 I64 S70 L71 L73 L76L60-L66 HydrophobicContact CD2-CD2 4.05Å; L60-L66 HydrophobicContact CG-CD2 4.18Å; I64-L66 VanDerWaalsContact C-N 3.31Å; I64-L66 HydrophobicContact CB-CD2 4.26Å; I64-L66 HydrophobicContact CG2-CD2 4.1Å; I64-L66 PolarHBondContact O-N 3.19Å; L66-S70 PolarHBondContact O-N 2.91Å; L66-S70 VanDerWaalsContact O-N 3.16Å; L66-L71 HydrophobicContact CB-CB 4.21Å; L66-L71 HydrophobicContact CD2-CB 3.7Å; L66-L71 HydrophobicContact CD2-CD1 3.9Å; L66-L71 HydrophobicContact CD2-CG 4.47Å; L66-L71 PolarHBondContact O-N 2.87Å; L66-L73 HydrophobicContact CD1-CB 4.09Å; L66-L73 HydrophobicContact CD1-CD1 4.03Å; L66-L73 HydrophobicContact CD1-CG 4.44Å; L66-L76 HydrophobicContact CD2-CD1 4.44Å
67K91.5Very high93.3Very high195 Ų19569.8 Ų69.885%0.84835%0.347SS*.THydrogen-bonded Turntrans-68.9-46-175.2-175.5178.7178.3-1780111.8N65 F69 S70N65-K67 VanDerWaalsContact C-N 3.31Å; N65-K67 PolarHBondContact O-N 3.09Å; K67-F69 VanDerWaalsContact C-N 3.26Å; K67-F69 PolarHBondContact O-N 2.83Å; K67-S70 PolarHBondContact O-N 3.22Å
68E90.8Very high93.3Very high132 Ų13274.4 Ų74.462%0.61738%0.376SS*.THydrogen-bonded Turntrans-63.2-35.7-179.9-176.3174.4-170.900111.8N65N65-E68 HydrophobicContact CB-CB 4.23Å; N65-E68 VanDerWaalsContact CG-CB 3.47Å; N65-E68 WeakPolarHBondContact ND2-CB 3.4Å; N65-E68 PolarHBondContact ND2-OE2 2.9Å; N65-E68 PolarHBondContact OD1-N 2.72Å
69F92Very high93.4Very high20 Ų2069.3 Ų69.39%0.08835%0.353CS..THydrogen-bonded Turntrans-95.912.8-177.6-72.7-93.7000114.1N65 K67 L71 Q93N65-F69 HydrophobicContact CB-CD2 4.45Å; N65-F69 WeakPolarHBondContact O-CD2 3.38Å; N65-F69 PolarHBondContact O-N 2.85Å; K67-F69 VanDerWaalsContact C-N 3.26Å; K67-F69 PolarHBondContact O-N 2.83Å; F69-L71 HydrophobicContact CB-CD1 3.9Å; F69-L71 HydrophobicContact CB-CG 4.1Å; F69-L71 PolarHBondContact O-N 3.27Å; F69-Q93 VanDerWaalsContact CD2-CD 3.44Å; F69-Q93 HydrophobicContact CD2-CG 3.96Å; F69-Q93 HydrophobicContact CE1-CG 4.06Å; F69-Q93 HydrophobicContact CE2-CB 3.71Å; F69-Q93 VanDerWaalsContact CE2-CD 3.43Å; F69-Q93 HydrophobicContact CE2-CG 3.41Å; F69-Q93 VanDerWaalsContact CE2-CG 3.41Å; F69-Q93 HydrophobicContact CZ-CB 3.93Å; F69-Q93 HydrophobicContact CZ-CG 3.49Å; F69-Q93 VanDerWaalsContact CZ-CG 3.49Å; F69-Q93 VanDerWaalsContact CZ-O 3.32Å; F69-Q93 WeakPolarHBondContact CZ-O 3.14Å
70S93.7Very high93.6Very high102 Ų10267.7 Ų67.771%0.71335%0.345SS*.THydrogen-bonded Turntrans52.142178.3-56.90000113.2L66 K67 R119L66-S70 PolarHBondContact O-N 2.91Å; L66-S70 VanDerWaalsContact O-N 3.16Å; K67-S70 PolarHBondContact O-N 3.22Å; S70-R119 PolarHBondContact O-NH1 2.78Å
71L94Very high93.9Very high11 Ų1167.7 Ų67.76%0.05835%0.345CS..  trans-98.7109.9178-65.4166.2000109.1I64 L66 F69 L73 L76 V83 L98I64-L71 HydrophobicContact CG2-CD1 3.89Å; L66-L71 HydrophobicContact CB-CB 4.21Å; L66-L71 HydrophobicContact CD2-CB 3.7Å; L66-L71 HydrophobicContact CD2-CD1 3.9Å; L66-L71 HydrophobicContact CD2-CG 4.47Å; L66-L71 PolarHBondContact O-N 2.87Å; F69-L71 HydrophobicContact CB-CD1 3.9Å; F69-L71 HydrophobicContact CB-CG 4.1Å; F69-L71 PolarHBondContact O-N 3.27Å; L71-L73 PolarHBondContact O-N 2.78Å; L71-L76 HydrophobicContact CB-CD1 4.11Å; L71-V83 HydrophobicContact CD1-CG1 3.86Å; L71-V83 HydrophobicContact CD2-CG1 4.42Å; L71-L98 HydrophobicContact CD2-CD1 3.99Å; L71-L98 HydrophobicContact CD2-CD2 4.14Å; L71-L98 HydrophobicContact CD2-CG 4.33Å
72D95.7Very high94.1Very high74 Ų7464.4 Ų64.440%0.39632%0.322SS..  trans-83.9111.6179-178.7-32.9000109.9E74 K75 L76D72-E74 VanDerWaalsContact C-N 3.32Å; D72-E74 PolarHBondContact O-N 3.46Å; D72-E74 PolarHBondContact OD1-N 3.03Å; D72-K75 HydrophobicContact CB-CB 4.01Å; D72-K75 HydrophobicContact CB-CD 3.96Å; D72-K75 HydrophobicContact CB-CG 4.07Å; D72-K75 PolarHBondContact O-N 3.31Å; D72-K75 PolarHBondContact OD1-N 3.21Å; D72-K75 VanDerWaalsContact OD1-N 3.11Å; D72-K75 WeakPolarHBondContact OD2-CD 3.5Å; D72-K75 WeakPolarHBondContact OD2-CE 3.29Å; D72-K75 IonicContact OD2-NZ 2.69Å; D72-L76 VanDerWaalsContact O-CG 3.26Å; D72-L76 WeakPolarHBondContact O-CG 3.14Å; D72-L76 PolarHBondContact O-N 2.74Å
73L95.9Very high94.4Very high53 Ų5357 Ų5728%0.27729%0.287SS..Hα-helixtrans-58.9-41.1-175.3-176.160.1000112.9Y57 L60 L66 L71 L76 K77Y57-L73 HydrophobicContact CD1-CD1 4.42Å; L60-L73 HydrophobicContact CB-CD1 4.29Å; L60-L73 HydrophobicContact CD2-CD1 3.92Å; L66-L73 HydrophobicContact CD1-CB 4.09Å; L66-L73 HydrophobicContact CD1-CD1 4.03Å; L66-L73 HydrophobicContact CD1-CG 4.44Å; L71-L73 PolarHBondContact O-N 2.78Å; L73-L76 PolarHBondContact O-N 2.89Å; L73-K77 WeakPolarHBondContact O-CB 3.4Å; L73-K77 PolarHBondContact O-N 2.83Å
74E95.7Very high94.7Very high121 Ų12154.5 Ų54.557%0.56528%0.279SS*.Hα-helixtrans-69.6-40.3-178.4-70.8-58.1131.500110.8D72 K77 T78D72-E74 VanDerWaalsContact C-N 3.32Å; D72-E74 PolarHBondContact O-N 3.46Å; D72-E74 PolarHBondContact OD1-N 3.03Å; E74-K77 PolarHBondContact O-N 3.36Å; E74-T78 WeakPolarHBondContact O-CB 3.43Å; E74-T78 VanDerWaalsContact O-CG2 3.3Å; E74-T78 WeakPolarHBondContact O-CG2 3.42Å; E74-T78 PolarHBondContact O-N 2.85Å; E74-T78 PolarHBondContact O-OG1 3.3Å
75K96.5Very high94.8Very high114 Ų11457.5 Ų57.550%0.49629%0.292SS..Hα-helixtrans-64.2-41.3173.8-69.5-177.6-172.8175.90112.1I36 D72 T78 S79I36-K75 HydrophobicContact CD1-CB 4.22Å; I36-K75 HydrophobicContact CD1-CD 4.37Å; D72-K75 HydrophobicContact CB-CB 4.01Å; D72-K75 HydrophobicContact CB-CD 3.96Å; D72-K75 HydrophobicContact CB-CG 4.07Å; D72-K75 PolarHBondContact O-N 3.31Å; D72-K75 PolarHBondContact OD1-N 3.21Å; D72-K75 VanDerWaalsContact OD1-N 3.11Å; D72-K75 WeakPolarHBondContact OD2-CD 3.5Å; D72-K75 WeakPolarHBondContact OD2-CE 3.29Å; D72-K75 IonicContact OD2-NZ 2.69Å; K75-T78 WeakPolarHBondContact CA-OG1 3.3Å; K75-T78 PolarHBondContact O-OG1 3.45Å; K75-S79 WeakPolarHBondContact O-CB 3.19Å; K75-S79 PolarHBondContact O-N 3.05Å; K75-S79 PolarHBondContact O-OG 3.14Å
76L97.1Very high94.9Very high3 Ų355.9 Ų55.92%0.01628%0.282CS..Hα-helixtrans-60.9-49.9175.8-69.9170.1000110.7Y57 L60 L66 L71 D72 L73 S79 G80 I81 V83 L98Y57-L76 HydrophobicContact CE1-CB 4.38Å; L60-L76 HydrophobicContact CD2-CD1 4Å; L66-L76 HydrophobicContact CD2-CD1 4.44Å; L71-L76 HydrophobicContact CB-CD1 4.11Å; D72-L76 VanDerWaalsContact O-CG 3.26Å; D72-L76 WeakPolarHBondContact O-CG 3.14Å; D72-L76 PolarHBondContact O-N 2.74Å; L73-L76 PolarHBondContact O-N 2.89Å; L76-S79 CarbonylContact O-C 3.57Å; L76-S79 PolarHBondContact O-N 3.46Å; L76-G80 PolarHBondContact O-N 2.91Å; L76-I81 HydrophobicContact CD2-CB 3.8Å; L76-I81 HydrophobicContact CD2-CG2 3.58Å; L76-I81 PolarHBondContact O-N 2.86Å; L76-V83 HydrophobicContact CD1-CG2 3.6Å; L76-V83 HydrophobicContact CD2-CG2 3.67Å; L76-V83 HydrophobicContact CG-CG2 4.26Å; L76-L98 HydrophobicContact CD2-CD2 4.22Å
77K96.6Very high94.9Very high66 Ų6658.5 Ų58.529%0.28730%0.296SS..Hα-helixtrans-58.5-55.7179.2-177.9173-177.7177.40112.3D54 Y57 L73 E74 S79 G80D54-K77 VanDerWaalsContact CG-CE 3.44Å; D54-K77 WeakPolarHBondContact OD1-CE 3.43Å; D54-K77 IonicContact OD1-NZ 2.81Å; D54-K77 PolarHBondContact OD1-NZ 3.46Å; D54-K77 IonicContact OD2-NZ 3.99Å; D54-K77 PolarHBondContact OD2-NZ 2.59Å; Y57-K77 HydrophobicContact CD1-CB 3.84Å; Y57-K77 HydrophobicContact CD1-CG 4.41Å; Y57-K77 HydrophobicContact CD2-CB 4.04Å; Y57-K77 HydrophobicContact CD2-CD 4.21Å; Y57-K77 HydrophobicContact CD2-CG 3.67Å; Y57-K77 VanDerWaalsContact CE1-CA 3.43Å; Y57-K77 HydrophobicContact CE1-CB 4.14Å; Y57-K77 HydrophobicContact CE2-CB 4.3Å; Y57-K77 HydrophobicContact CE2-CG 4Å; Y57-K77 HydrophobicContact CG-CB 3.79Å; Y57-K77 HydrophobicContact CG-CD 4.31Å; Y57-K77 HydrophobicContact CG-CG 3.89Å; L73-K77 WeakPolarHBondContact O-CB 3.4Å; L73-K77 PolarHBondContact O-N 2.83Å; E74-K77 PolarHBondContact O-N 3.36Å; K77-S79 PolarHBondContact O-N 2.95Å; K77-G80 PolarHBondContact O-N 3.36Å; K77-G80 VanDerWaalsContact O-N 3.09Å
78T95.3Very high94.8Very high105 Ų10551.6 Ų51.664%0.64427%0.268SS*.Hα-helixtrans-62.4-32.6-179.752.60000112.7E74 K75E74-T78 WeakPolarHBondContact O-CB 3.43Å; E74-T78 VanDerWaalsContact O-CG2 3.3Å; E74-T78 WeakPolarHBondContact O-CG2 3.42Å; E74-T78 PolarHBondContact O-N 2.85Å; E74-T78 PolarHBondContact O-OG1 3.3Å; K75-T78 WeakPolarHBondContact CA-OG1 3.3Å; K75-T78 PolarHBondContact O-OG1 3.45Å
79S96.1Very high94.9Very high14 Ų1453.9 Ų53.910%0.09829%0.285CS..Hα-helixtrans-84.5-8.3177.7-56.80000113.5R43 K75 L76 K77 I81 I100R43-S79 VanDerWaalsContact CZ-O 3.24Å; R43-S79 PolarHBondContact NH1-O 2.87Å; R43-S79 PolarHBondContact NH2-O 3.43Å; K75-S79 WeakPolarHBondContact O-CB 3.19Å; K75-S79 PolarHBondContact O-N 3.05Å; K75-S79 PolarHBondContact O-OG 3.14Å; L76-S79 CarbonylContact O-C 3.57Å; L76-S79 PolarHBondContact O-N 3.46Å; K77-S79 PolarHBondContact O-N 2.95Å; S79-I81 VanDerWaalsContact CB-CD1 3.47Å; S79-I81 PolarHBondContact O-N 2.93Å; S79-I100 WeakPolarHBondContact O-CD1 3.24Å
80G95.7Very high94.9Very high10 Ų1060.3 Ų60.310%0.10332%0.315CS..THydrogen-bonded Turntrans70.517.1-175.100000114.1Y57 L76 K77 I100Y57-G80 WeakPolarHBondContact OH-CA 3.48Å; L76-G80 PolarHBondContact O-N 2.91Å; K77-G80 PolarHBondContact O-N 3.36Å; K77-G80 VanDerWaalsContact O-N 3.09Å; G80-I100 WeakPolarHBondContact O-CG1 3.46Å
81I97.8Very high94.8Very high0 Ų057.5 Ų57.50%030%0.302CS..  trans-86.9130.1-173-66.5159.2000109.8I35 I36 L76 S79 L98 I100I35-I81 HydrophobicContact CD1-CG2 4.45Å; I35-I81 HydrophobicContact CG1-CD1 4.48Å; I35-I81 HydrophobicContact CG2-CD1 3.74Å; I35-I81 HydrophobicContact CG2-CG1 4.38Å; I35-I81 HydrophobicContact CG2-CG2 4.28Å; I36-I81 HydrophobicContact CB-CD1 4.28Å; I36-I81 HydrophobicContact CG1-CD1 3.49Å; I36-I81 VanDerWaalsContact CG1-CD1 3.49Å; L76-I81 HydrophobicContact CD2-CB 3.8Å; L76-I81 HydrophobicContact CD2-CG2 3.58Å; L76-I81 PolarHBondContact O-N 2.86Å; S79-I81 VanDerWaalsContact CB-CD1 3.47Å; S79-I81 PolarHBondContact O-N 2.93Å; I81-L98 HydrophobicContact CG2-CB 3.89Å; I81-L98 HydrophobicContact CG2-CD2 4.18Å; I81-L98 HydrophobicContact CG2-CG 4.2Å; I81-I100 HydrophobicContact CG1-CB 4.4Å; I81-I100 HydrophobicContact CG1-CD1 4.44Å
82L97.1Very high94.7Very high5 Ų561.1 Ų61.13%0.02632%0.322CS..EExtended strand (participates in β ladder)trans-95.3151.5178-52178.4000109.7A52 Y56 L98 Q99 F101 N129 L133A52-L82 HydrophobicContact CB-CD2 3.69Å; Y56-L82 HydrophobicContact CD1-CD2 3.87Å; Y56-L82 HydrophobicContact CD2-CD2 4.21Å; Y56-L82 HydrophobicContact CE1-CB 4.44Å; Y56-L82 HydrophobicContact CE1-CD2 3.49Å; Y56-L82 VanDerWaalsContact CE1-CD2 3.49Å; Y56-L82 HydrophobicContact CE2-CD2 3.81Å; Y56-L82 HydrophobicContact CG-CD2 4.24Å; Y56-L82 VanDerWaalsContact CZ-CD2 3.45Å; Y56-L82 VanDerWaalsContact OH-CA 3.28Å; Y56-L82 WeakPolarHBondContact OH-CA 3.25Å; Y56-L82 WeakPolarHBondContact OH-CB 3.25Å; L82-L98 CarbonylContact O-C 3.59Å; L82-L98 VanDerWaalsContact O-CA 3.3Å; L82-L98 WeakPolarHBondContact O-CA 3.37Å; L82-Q99 WeakPolarHBondContact CB-O 3.33Å; L82-Q99 PolarHBondContact N-O 3.28Å; L82-Q99 PolarHBondContact O-N 3.37Å; L82-F101 HydrophobicContact CD1-CD2 3.83Å; L82-F101 HydrophobicContact CD1-CE2 3.72Å; L82-N129 WeakPolarHBondContact CB-ND2 3.27Å; L82-N129 VanDerWaalsContact CB-OD1 3.29Å; L82-N129 WeakPolarHBondContact CB-OD1 3.35Å; L82-L133 HydrophobicContact CD1-CB 4.34Å; L82-L133 HydrophobicContact CD1-CD1 4.25Å; L82-L133 HydrophobicContact CD1-CD2 3.86Å; L82-L133 HydrophobicContact CD1-CG 4.37Å; L82-L133 HydrophobicContact CD2-CD1 4.23Å
83V96.7Very high94.6Very high0 Ų058.9 Ų58.90%031%0.309CS..EExtended strand (participates in β ladder)trans-131.6130.4-178.9-167.60000110.4Y56 L60 I64 L71 L76 L97 L98 N129Y56-V83 PolarHBondContact OH-N 2.81Å; Y56-V83 PolarHBondContact OH-O 2.95Å; L60-V83 HydrophobicContact CD1-CB 4.42Å; L60-V83 HydrophobicContact CD2-CG2 4.37Å; I64-V83 HydrophobicContact CD1-CB 3.77Å; I64-V83 HydrophobicContact CD1-CG1 3.67Å; I64-V83 WeakPolarHBondContact CD1-O 3.38Å; L71-V83 HydrophobicContact CD1-CG1 3.86Å; L71-V83 HydrophobicContact CD2-CG1 4.42Å; L76-V83 HydrophobicContact CD1-CG2 3.6Å; L76-V83 HydrophobicContact CD2-CG2 3.67Å; L76-V83 HydrophobicContact CG-CG2 4.26Å; V83-L97 CarbonylContact C-O 3.6Å; V83-L97 WeakPolarHBondContact CA-O 3.3Å; V83-L98 HydrophobicContact CG1-CD1 4.39Å; V83-L98 HydrophobicContact CG2-CG 4.26Å; V83-N129 PolarHBondContact N-OD1 3.18Å; V83-N129 PolarHBondContact O-OD1 3.49Å
84D95.2Very high94.4Very high16 Ų1660.1 Ų60.19%0.08632%0.315CS..EExtended strand (participates in β ladder)trans-105153.9160.1-149.3-16.2000110.5S96 L97 G126 E127 N128 N129D84-S96 CarbonylContact O-C 3.56Å; D84-S96 VanDerWaalsContact O-CA 3.27Å; D84-S96 WeakPolarHBondContact O-CA 3.46Å; D84-L97 HydrophobicContact CB-CB 4.22Å; D84-L97 PolarHBondContact N-O 2.94Å; D84-L97 PolarHBondContact O-N 2.89Å; D84-G126 WeakPolarHBondContact OD2-CA 3.33Å; D84-E127 PolarHBondContact OD2-N 3.35Å; D84-N128 WeakPolarHBondContact OD1-CB 3.32Å; D84-N128 PolarHBondContact OD1-ND2 2.88Å; D84-N128 PolarHBondContact OD2-N 3.37Å; D84-N128 PolarHBondContact OD2-ND2 3.13Å; D84-N129 HydrophobicContact CB-CB 3.93Å
85K93.7Very high94.4Very high71 Ų7154.4 Ų54.431%0.30929%0.288SS..EExtended strand (participates in β ladder)trans-106.6140.8172.165.5175.3179.9-178.80110.3R63 I64 L87 Q93R63-K85 WeakPolarHBondContact O-CD 3.2Å; R63-K85 WeakPolarHBondContact O-CE 3.34Å; R63-K85 PolarHBondContact O-NZ 2.69Å; I64-K85 HydrophobicContact CD1-CB 4.38Å; I64-K85 HydrophobicContact CG1-CB 4.16Å; I64-K85 HydrophobicContact CG1-CD 4.32Å; I64-K85 HydrophobicContact CG1-CG 4.33Å; I64-K85 HydrophobicContact CG2-CB 4.45Å; K85-L87 HydrophobicContact CD-CD2 3.69Å; K85-L87 HydrophobicContact CD-CG 4.4Å; K85-L87 HydrophobicContact CG-CD2 4.09Å; K85-L87 HydrophobicContact CG-CG 4.46Å; K85-Q93 HydrophobicContact CB-CG 3.91Å
86E92.9Very high94.3Very high40 Ų4049 Ų4919%0.18726%0.264CS..EExtended strand (participates in β ladder)trans-98.6130.3168.5-166.6154.6154.400109Q93 I94 G95 S122 T123 G124E86-Q93 CarbonylContact O-C 3.56Å; E86-Q93 WeakPolarHBondContact O-CA 3.15Å; E86-I94 HydrophobicContact CB-CG1 4.26Å; E86-I94 HydrophobicContact CG-CD1 4.3Å; E86-I94 HydrophobicContact CG-CG1 4.17Å; E86-I94 WeakPolarHBondContact O-CG1 3.38Å; E86-I94 PolarHBondContact O-N 3.23Å; E86-G95 PolarHBondContact N-O 2.85Å; E86-G95 PolarHBondContact O-N 3.48Å; E86-S122 VanDerWaalsContact OE2-C 3.22Å; E86-S122 WeakPolarHBondContact OE2-CA 3.07Å; E86-S122 WeakPolarHBondContact OE2-CB 3.27Å; E86-T123 VanDerWaalsContact CD-N 3.31Å; E86-T123 PolarHBondContact OE1-N 3.23Å; E86-T123 PolarHBondContact OE1-OG1 3.17Å; E86-T123 PolarHBondContact OE2-N 3.27Å; E86-G124 PolarHBondContact OE2-N 3.44Å
87L92Very high94.3Very high77 Ų7749 Ų4940%0.40327%0.265SS..EExtended strand (participates in β ladder)trans-108.3146.3179.7-57-176.3000110.1K85 G91 N92 Q93K85-L87 HydrophobicContact CD-CD2 3.69Å; K85-L87 HydrophobicContact CD-CG 4.4Å; K85-L87 HydrophobicContact CG-CD2 4.09Å; K85-L87 HydrophobicContact CG-CG 4.46Å; L87-G91 WeakPolarHBondContact CD2-O 3.06Å; L87-N92 CarbonylContact C-O 3.55Å; L87-N92 VanDerWaalsContact CA-O 3.27Å; L87-N92 WeakPolarHBondContact CA-O 3.4Å; L87-Q93 HydrophobicContact CD2-CB 4.07Å
88N91.4Very high94.4Very high49 Ų4946 Ų4626%0.26225%0.251SS..  trans-79.4179.5163.2726.5000111.1E90 G91 N92 I94N88-E90 PolarHBondContact O-N 3.39Å; N88-E90 VanDerWaalsContact O-N 3.09Å; N88-E90 WeakPolarHBondContact OD1-CA 3.29Å; N88-E90 WeakPolarHBondContact OD1-CB 3.48Å; N88-E90 PolarHBondContact OD1-N 3.15Å; N88-G91 PolarHBondContact O-N 3.46Å; N88-G91 PolarHBondContact OD1-N 2.95Å; N88-N92 PolarHBondContact N-O 3.38Å; N88-N92 PolarHBondContact OD1-N 3.39Å; N88-N92 PolarHBondContact OD1-O 3Å; N88-I94 HydrophobicContact CB-CD1 4.32Å; N88-I94 HydrophobicContact CB-CG2 3.85Å
89N91.9Very high94.5Very high180 Ų18041 Ų4196%0.96322%0.221SC*.THydrogen-bonded Turntrans-62.5-16.3179.5-65.1-24.3000114.4
90E92.9Very high94.5Very high155 Ų15540.4 Ų40.472%0.72422%0.217SC*.THydrogen-bonded Turntrans-92.4-1.3177.8-63161.4-153.800112N88 N92N88-E90 PolarHBondContact O-N 3.39Å; N88-E90 VanDerWaalsContact O-N 3.09Å; N88-E90 WeakPolarHBondContact OD1-CA 3.29Å; N88-E90 WeakPolarHBondContact OD1-CB 3.48Å; N88-E90 PolarHBondContact OD1-N 3.15Å; E90-N92 VanDerWaalsContact C-N 3.33Å; E90-N92 PolarHBondContact OE2-ND2 2.94Å
91G91.2Very high94.5Very high43 Ų4340.6 Ų40.644%0.44322%0.215SC..SBendtrans828.5-178.200000114.3L87 N88L87-G91 WeakPolarHBondContact CD2-O 3.06Å; N88-G91 PolarHBondContact O-N 3.46Å; N88-G91 PolarHBondContact OD1-N 2.95Å
92N91.4Very high94.4Very high88 Ų8840.7 Ų40.747%0.47122%0.215SC..  trans-83.4135.7177.8-64-45.1000110.2L87 N88 E90 I94L87-N92 CarbonylContact C-O 3.55Å; L87-N92 VanDerWaalsContact CA-O 3.27Å; L87-N92 WeakPolarHBondContact CA-O 3.4Å; N88-N92 PolarHBondContact N-O 3.38Å; N88-N92 PolarHBondContact OD1-N 3.39Å; N88-N92 PolarHBondContact OD1-O 3Å; E90-N92 VanDerWaalsContact C-N 3.33Å; E90-N92 PolarHBondContact OE2-ND2 2.94Å; N92-I94 PolarHBondContact O-N 2.94Å
93Q92.6Very high94.1Very high27 Ų2744.5 Ų44.513%0.12623%0.233CC..EExtended strand (participates in β ladder)trans-66.3129.1175.5-174.3174.6-25.300109.5F69 K85 E86 L87 S96F69-Q93 VanDerWaalsContact CD2-CD 3.44Å; F69-Q93 HydrophobicContact CD2-CG 3.96Å; F69-Q93 HydrophobicContact CE1-CG 4.06Å; F69-Q93 HydrophobicContact CE2-CB 3.71Å; F69-Q93 VanDerWaalsContact CE2-CD 3.43Å; F69-Q93 HydrophobicContact CE2-CG 3.41Å; F69-Q93 VanDerWaalsContact CE2-CG 3.41Å; F69-Q93 HydrophobicContact CZ-CB 3.93Å; F69-Q93 HydrophobicContact CZ-CG 3.49Å; F69-Q93 VanDerWaalsContact CZ-CG 3.49Å; F69-Q93 VanDerWaalsContact CZ-O 3.32Å; F69-Q93 WeakPolarHBondContact CZ-O 3.14Å; K85-Q93 HydrophobicContact CB-CG 3.91Å; E86-Q93 CarbonylContact O-C 3.56Å; E86-Q93 WeakPolarHBondContact O-CA 3.15Å; L87-Q93 HydrophobicContact CD2-CB 4.07Å; Q93-S96 PolarHBondContact NE2-OG 3.42Å
94I93.6Very high93.8Very high79 Ų7948.4 Ų48.441%0.40526%0.258SS..EExtended strand (participates in β ladder)trans-119.1-19.5179.258.1169.3000112.7E86 N88 N92 N120E86-I94 HydrophobicContact CB-CG1 4.26Å; E86-I94 HydrophobicContact CG-CD1 4.3Å; E86-I94 HydrophobicContact CG-CG1 4.17Å; E86-I94 WeakPolarHBondContact O-CG1 3.38Å; E86-I94 PolarHBondContact O-N 3.23Å; N88-I94 HydrophobicContact CB-CD1 4.32Å; N88-I94 HydrophobicContact CB-CG2 3.85Å; N92-I94 PolarHBondContact O-N 2.94Å; I94-N120 VanDerWaalsContact O-CB 3.23Å; I94-N120 WeakPolarHBondContact O-CB 3.18Å
95G94.7Very high93.4Very high0 Ų050.5 Ų50.50%027%0.269CS..EExtended strand (participates in β ladder)trans-162.4-179.8176.700000113.3E86E86-G95 PolarHBondContact N-O 2.85Å; E86-G95 PolarHBondContact O-N 3.48Å
96S95.5Very high92.9Very high0 Ų052.5 Ų52.50%028%0.278CS..EExtended strand (participates in β ladder)trans-139.9145.4-179.2-57.40000110.7D84 Q93 R119 S122D84-S96 CarbonylContact O-C 3.56Å; D84-S96 VanDerWaalsContact O-CA 3.27Å; D84-S96 WeakPolarHBondContact O-CA 3.46Å; Q93-S96 PolarHBondContact NE2-OG 3.42Å; S96-R119 PolarHBondContact N-O 3.18Å; S96-R119 PolarHBondContact O-N 2.66Å; S96-S122 WeakPolarHBondContact O-CB 3.48Å; S96-S122 PolarHBondContact O-OG 3.28Å
97L96.5Very high92Very high5 Ų560.5 Ų60.53%0.02632%0.316CS..EExtended strand (participates in β ladder)trans-114.5117.2172.2-173.373.1000107.6V83 D84 Q99 I116 R118 G126V83-L97 CarbonylContact C-O 3.6Å; V83-L97 WeakPolarHBondContact CA-O 3.3Å; D84-L97 HydrophobicContact CB-CB 4.22Å; D84-L97 PolarHBondContact N-O 2.94Å; D84-L97 PolarHBondContact O-N 2.89Å; L97-Q99 HydrophobicContact CD2-CG 4Å; L97-Q99 HydrophobicContact CG-CG 3.97Å; L97-I116 HydrophobicContact CD1-CG2 3.39Å; L97-I116 HydrophobicContact CG-CG2 4.24Å; L97-R118 HydrophobicContact CD1-CG 3.5Å; L97-G126 VanDerWaalsContact CD2-N 3.34Å
98L97.6Very high90.9Very high1 Ų165 Ų651%0.00533%0.332CS..EExtended strand (participates in β ladder)trans-99.6131.6176.1-72.769.9000108.1I35 L71 L76 I81 L82 V83 I116 E117 R119I35-L98 HydrophobicContact CD1-CB 4.28Å; I35-L98 HydrophobicContact CG2-CB 3.96Å; I35-L98 HydrophobicContact CG2-CD2 3.87Å; L71-L98 HydrophobicContact CD2-CD1 3.99Å; L71-L98 HydrophobicContact CD2-CD2 4.14Å; L71-L98 HydrophobicContact CD2-CG 4.33Å; L76-L98 HydrophobicContact CD2-CD2 4.22Å; I81-L98 HydrophobicContact CG2-CB 3.89Å; I81-L98 HydrophobicContact CG2-CD2 4.18Å; I81-L98 HydrophobicContact CG2-CG 4.2Å; L82-L98 CarbonylContact O-C 3.59Å; L82-L98 VanDerWaalsContact O-CA 3.3Å; L82-L98 WeakPolarHBondContact O-CA 3.37Å; V83-L98 HydrophobicContact CG1-CD1 4.39Å; V83-L98 HydrophobicContact CG2-CG 4.26Å; L98-I116 WeakPolarHBondContact O-CA 3.33Å; L98-E117 HydrophobicContact CB-CB 4.22Å; L98-E117 PolarHBondContact N-O 3.25Å; L98-E117 PolarHBondContact O-N 2.81Å; L98-R119 HydrophobicContact CD1-CG 4.07Å
99Q97.7Very high89.8Confident2 Ų265.8 Ų65.81%0.00934%0.336CS..EExtended strand (participates in β ladder)trans-134.6144.1-175.1-61.2167.6-76.300110.4L82 L97 F101 E114 L115 F125 N129L82-Q99 WeakPolarHBondContact CB-O 3.33Å; L82-Q99 PolarHBondContact N-O 3.28Å; L82-Q99 PolarHBondContact O-N 3.37Å; L97-Q99 HydrophobicContact CD2-CG 4Å; L97-Q99 HydrophobicContact CG-CG 3.97Å; Q99-F101 HydrophobicContact CB-CE2 4.21Å; Q99-F101 HydrophobicContact CB-CZ 4.23Å; Q99-E114 VanDerWaalsContact CD-OE1 3.28Å; Q99-E114 WeakPolarHBondContact CG-OE1 3.26Å; Q99-E114 PolarHBondContact NE2-OE1 3.16Å; Q99-L115 WeakPolarHBondContact CA-O 3.34Å; Q99-F125 PolarHBondContact NE2-O 3.06Å; Q99-N129 PolarHBondContact OE1-ND2 3.14Å
100I97Very high89.2Confident1 Ų158.3 Ų58.31%0.00530%0.302CS..EExtended strand (participates in β ladder)trans-142.8137.3163.6-167.4175.8000109.5I35 A39 F49 S79 G80 I81 E114 L115I35-I100 HydrophobicContact CD1-CG2 4.01Å; I35-I100 HydrophobicContact CG1-CG2 4.09Å; A39-I100 HydrophobicContact CB-CD1 4.2Å; A39-I100 HydrophobicContact CB-CG2 4.34Å; F49-I100 HydrophobicContact CB-CD1 3.85Å; F49-I100 HydrophobicContact CB-CG1 4.04Å; F49-I100 HydrophobicContact CD1-CB 4.36Å; F49-I100 HydrophobicContact CD1-CD1 3.7Å; F49-I100 HydrophobicContact CD1-CG1 3.57Å; F49-I100 HydrophobicContact CD1-CG2 4.06Å; F49-I100 HydrophobicContact CD2-CD1 4.14Å; F49-I100 HydrophobicContact CE1-CD1 4.25Å; F49-I100 HydrophobicContact CE1-CG1 4.21Å; F49-I100 HydrophobicContact CE1-CG2 3.82Å; F49-I100 HydrophobicContact CG-CD1 3.63Å; F49-I100 HydrophobicContact CG-CG1 3.93Å; S79-I100 WeakPolarHBondContact O-CD1 3.24Å; G80-I100 WeakPolarHBondContact O-CG1 3.46Å; I81-I100 HydrophobicContact CG1-CB 4.4Å; I81-I100 HydrophobicContact CG1-CD1 4.44Å; I100-E114 WeakPolarHBondContact O-CA 3.3Å; I100-L115 HydrophobicContact CG2-CB 3.84Å; I100-L115 HydrophobicContact CG2-CD1 4.03Å; I100-L115 HydrophobicContact CG2-CG 4.06Å; I100-L115 PolarHBondContact N-O 3.06Å; I100-L115 VanDerWaalsContact N-O 3.12Å; I100-L115 PolarHBondContact O-N 3.11Å
101F95.2Very high88.9Confident14 Ų1452.2 Ų52.26%0.06127%0.273CS..EExtended strand (participates in β ladder)trans-109.1130.6-172.3-60.6-79.2000110.4F49 I50 L82 Q99 F112 E114 I130 L133F49-F101 CarbonylContact C-O 3.57Å; F49-F101 VanDerWaalsContact CA-O 3.29Å; F49-F101 WeakPolarHBondContact CA-O 3.13Å; F49-F101 WeakPolarHBondContact CB-O 3.3Å; F49-F101 WeakPolarHBondContact CD1-O 3.37Å; I50-F101 HydrophobicContact CD1-CB 3.95Å; I50-F101 HydrophobicContact CG1-CB 4.49Å; I50-F101 PolarHBondContact N-O 3.36Å; L82-F101 HydrophobicContact CD1-CD2 3.83Å; L82-F101 HydrophobicContact CD1-CE2 3.72Å; Q99-F101 HydrophobicContact CB-CE2 4.21Å; Q99-F101 HydrophobicContact CB-CZ 4.23Å; F101-F112 HydrophobicContact CD1-CD2 4.08Å; F101-F112 AromaticContact CD1-CE2 3.64Å; F101-F112 HydrophobicContact CD1-CE2 3.64Å; F101-F112 HydrophobicContact CE1-CE2 4.17Å; F101-E114 HydrophobicContact CD1-CB 3.81Å; F101-E114 HydrophobicContact CD1-CG 3.72Å; F101-E114 HydrophobicContact CE1-CB 3.89Å; F101-E114 HydrophobicContact CE1-CG 3.45Å; F101-E114 VanDerWaalsContact CE1-CG 3.45Å; F101-E114 HydrophobicContact CZ-CG 4.16Å; F101-I130 HydrophobicContact CZ-CD1 4.37Å; F101-I130 HydrophobicContact CZ-CG1 4.08Å; F101-L133 HydrophobicContact CD2-CD2 4.5Å
102T95.1Very high89Confident2 Ų251.5 Ų51.51%0.01226%0.258CS..BIsolated β-bridgetrans-66.6155.9170.871.40000109.9I47 K48 F49 L105 M113I47-T102 HydrophobicContact CG2-CG2 3.68Å; K48-T102 CarbonylContact O-C 3.52Å; K48-T102 VanDerWaalsContact O-CA 3.31Å; K48-T102 WeakPolarHBondContact O-CA 3.29Å; F49-T102 HydrophobicContact CD1-CG2 4.08Å; F49-T102 HydrophobicContact CE1-CG2 3.8Å; T102-L105 HydrophobicContact CG2-CD2 4.44Å; T102-M113 HydrophobicContact CG2-CB 3.93Å; T102-M113 PolarHBondContact N-O 3.06Å; T102-M113 PolarHBondContact OG1-N 3.49Å; T102-M113 PolarHBondContact OG1-O 3Å
103E92.4Very high89.2Confident84 Ų8449.3 Ų49.339%0.39325%0.245SC..PPolyproline II helixtrans-58.8161.1155.5-68.1-176.7173.200109.7K48 L105K48-E103 HydrophobicContact CB-CB 4.28Å; K48-E103 HydrophobicContact CB-CG 3.97Å; K48-E103 WeakPolarHBondContact CB-OE2 3.05Å; K48-E103 VanDerWaalsContact CD-OE2 3.23Å; K48-E103 WeakPolarHBondContact CD-OE2 3.5Å; K48-E103 PolarHBondContact O-N 3.35Å; E103-L105 PolarHBondContact O-N 3.17Å
104P88.5Confident89.3Confident82 Ų8248.6 Ų48.653%0.53224%0.241SC..PPolyproline II helixtrans-51.8125.9171.9-27.736000111.6F111P104-F111 CarbonylContact C-O 3.44Å; P104-F111 WeakPolarHBondContact CA-O 3.45Å
105L87.8Confident89.5Confident60 Ų6045.1 Ų45.131%0.31422%0.224SC..SBendtrans-80.3-26.5-175.1-61174.1000112.3T102 E103 F111 M113T102-L105 HydrophobicContact CG2-CD2 4.44Å; E103-L105 PolarHBondContact O-N 3.17Å; L105-F111 HydrophobicContact CB-CD1 4.44Å; L105-F111 HydrophobicContact CD1-CD1 4.01Å; L105-F111 HydrophobicContact CD1-CE1 3.87Å; L105-F111 PolarHBondContact N-O 2.99Å; L105-M113 HydrophobicContact CD1-CB 4.3Å; L105-M113 HydrophobicContact CD1-CE 3.6Å; L105-M113 HydrophobicContact CD1-CG 3.65Å; L105-M113 HydrophobicContact CD1-SD 4.07Å
106F83.4Confident89.7Confident114 Ų11446.4 Ų46.450%0.523%0.23SC..SBendtrans-122.2133.7178.4-48.4-56.1000109.7K108 F111F106-K108 PolarHBondContact O-N 3.49Å; F106-F111 HydrophobicContact CD2-CB 3.9Å; F106-F111 AromaticContact CD2-CD1 3.91Å; F106-F111 HydrophobicContact CD2-CD1 3.91Å; F106-F111 HydrophobicContact CD2-CG 4.26Å; F106-F111 HydrophobicContact CE2-CB 4.33Å; F106-F111 AromaticContact CE2-CD1 3.52Å; F106-F111 HydrophobicContact CE2-CD1 3.52Å; F106-F111 HydrophobicContact CE2-CE1 4.2Å; F106-F111 HydrophobicContact CE2-CG 4.2Å
107Q72.9Confident89.8Confident208 Ų20847.1 Ų47.197%0.97223%0.234SC*.THydrogen-bonded Turntrans-59.4-30.9-175.1-72.1-178.84.400113.8
108K70.2Confident89.8Confident170 Ų17051.9 Ų51.974%0.73925%0.251SS*.THydrogen-bonded Turntrans-96.3-27-169.4-73-172.4176-179.80115V19 F106V19-K108 WeakPolarHBondContact CG1-O 3.43Å; F106-K108 PolarHBondContact O-N 3.49Å
109D68.2Low89.7Confident67 Ų6754.4 Ų54.436%0.35826%0.261SS..THydrogen-bonded Turntrans-106.8-12.5-163.1-48.9-29.5000112.4F111D109-F111 PolarHBondContact O-N 3.23Å
110G78.6Confident89.5Confident23 Ų2359.4 Ų59.424%0.23729%0.287CS..  trans6710.7-174.100000113.4F112G110-F112 PolarHBondContact O-N 3.36Å
111F87.7Confident88.9Confident26 Ų2668 Ų6811%0.11433%0.328CS..  trans-64.7130-180177.2-99.1000111.2L25 Q26 M28 P104 L105 F106 D109 M113L25-F111 HydrophobicContact CD2-CD2 4.46Å; L25-F111 HydrophobicContact CD2-CE2 3.73Å; L25-F111 HydrophobicContact CD2-CZ 4.48Å; L25-F111 HydrophobicContact CG-CD2 4.33Å; L25-F111 HydrophobicContact CG-CE2 3.91Å; Q26-F111 VanDerWaalsContact O-CA 3.26Å; Q26-F111 WeakPolarHBondContact O-CA 3.43Å; Q26-F111 WeakPolarHBondContact O-CD2 3.28Å; M28-F111 HydrophobicContact CB-CE2 4.3Å; M28-F111 HydrophobicContact CB-CZ 3.99Å; P104-F111 CarbonylContact C-O 3.44Å; P104-F111 WeakPolarHBondContact CA-O 3.45Å; L105-F111 HydrophobicContact CB-CD1 4.44Å; L105-F111 HydrophobicContact CD1-CD1 4.01Å; L105-F111 HydrophobicContact CD1-CE1 3.87Å; L105-F111 PolarHBondContact N-O 2.99Å; F106-F111 HydrophobicContact CD2-CB 3.9Å; F106-F111 AromaticContact CD2-CD1 3.91Å; F106-F111 HydrophobicContact CD2-CD1 3.91Å; F106-F111 HydrophobicContact CD2-CG 4.26Å; F106-F111 HydrophobicContact CE2-CB 4.33Å; F106-F111 AromaticContact CE2-CD1 3.52Å; F106-F111 HydrophobicContact CE2-CD1 3.52Å; F106-F111 HydrophobicContact CE2-CE1 4.2Å; F106-F111 HydrophobicContact CE2-CG 4.2Å; D109-F111 PolarHBondContact O-N 3.23Å; F111-M113 HydrophobicContact CE1-CG 4.12Å; F111-M113 HydrophobicContact CZ-CG 4.31Å
112F92.1Very high88.7Confident29 Ų2967.6 Ų67.613%0.12733%0.327CS..EExtended strand (participates in β ladder)trans-131.7163.817665.1-89.7000111.3Q26 H27 M28 F101 G110Q26-F112 HydrophobicContact CG-CE1 4.02Å; Q26-F112 PolarHBondContact O-N 3.15Å; H27-F112 WeakPolarHBondContact CA-O 3.31Å; H27-F112 HydrophobicContact CB-CD1 4Å; H27-F112 HydrophobicContact CB-CD2 3.67Å; H27-F112 HydrophobicContact CB-CE1 3.77Å; H27-F112 HydrophobicContact CB-CE2 3.41Å; H27-F112 VanDerWaalsContact CB-CE2 3.41Å; H27-F112 HydrophobicContact CB-CG 3.96Å; H27-F112 HydrophobicContact CB-CZ 3.47Å; H27-F112 VanDerWaalsContact CB-CZ 3.47Å; H27-F112 WeakPolarHBondContact CB-O 3.45Å; H27-F112 AromaticContact CG-CE2 3.68Å; H27-F112 AromaticContact CG-CZ 3.58Å; H27-F112 AromaticContact ND1-CZ 3.66Å; M28-F112 PolarHBondContact N-O 3.41Å; F101-F112 HydrophobicContact CD1-CD2 4.08Å; F101-F112 AromaticContact CD1-CE2 3.64Å; F101-F112 HydrophobicContact CD1-CE2 3.64Å; F101-F112 HydrophobicContact CE1-CE2 4.17Å; G110-F112 PolarHBondContact O-N 3.36Å
113M94.9Very high88.5Confident42 Ų4272.3 Ų72.321%0.20736%0.355CS..EExtended strand (participates in β ladder)trans-109.1152.4170.9-72.3-174.1-5700110.2M28 L30 T102 L105 F111M28-M113 HydrophobicContact CE-CG 4.3Å; M28-M113 HydrophobicContact CE-SD 3.95Å; M28-M113 WeakPolarHBondContact O-CA 3.35Å; L30-M113 HydrophobicContact CD1-SD 3.98Å; T102-M113 HydrophobicContact CG2-CB 3.93Å; T102-M113 PolarHBondContact N-O 3.06Å; T102-M113 PolarHBondContact OG1-N 3.49Å; T102-M113 PolarHBondContact OG1-O 3Å; L105-M113 HydrophobicContact CD1-CB 4.3Å; L105-M113 HydrophobicContact CD1-CE 3.6Å; L105-M113 HydrophobicContact CD1-CG 3.65Å; L105-M113 HydrophobicContact CD1-SD 4.07Å; F111-M113 HydrophobicContact CE1-CG 4.12Å; F111-M113 HydrophobicContact CZ-CG 4.31Å
114E95.9Very high88.3Confident11 Ų1169.6 Ų69.65%0.05135%0.35CS..EExtended strand (participates in β ladder)trans-122.2131.7173.3179.6-170.3171.400108.4M28 G29 L30 Q99 I100 F101 I116M28-E114 PolarHBondContact O-N 3.44Å; G29-E114 CarbonylContact C-O 3.57Å; G29-E114 WeakPolarHBondContact CA-O 3.26Å; L30-E114 PolarHBondContact N-O 3.43Å; Q99-E114 VanDerWaalsContact CD-OE1 3.28Å; Q99-E114 WeakPolarHBondContact CG-OE1 3.26Å; Q99-E114 PolarHBondContact NE2-OE1 3.16Å; I100-E114 WeakPolarHBondContact O-CA 3.3Å; F101-E114 HydrophobicContact CD1-CB 3.81Å; F101-E114 HydrophobicContact CD1-CG 3.72Å; F101-E114 HydrophobicContact CE1-CB 3.89Å; F101-E114 HydrophobicContact CE1-CG 3.45Å; F101-E114 VanDerWaalsContact CE1-CG 3.45Å; F101-E114 HydrophobicContact CZ-CG 4.16Å; E114-I116 HydrophobicContact CG-CD1 4.16Å; E114-I116 HydrophobicContact CG-CG1 3.69Å; E114-I116 WeakPolarHBondContact OE1-CD1 3.36Å; E114-I116 VanDerWaalsContact OE1-CG1 3.3Å; E114-I116 WeakPolarHBondContact OE1-CG1 3.49Å
115L98Very high88.2Confident7 Ų773.6 Ų73.64%0.03736%0.36CS..EExtended strand (participates in β ladder)trans-95.5134.2167.3-49.2-176.9000108.5L30 I32 I35 A38 F49 Q99 I100L30-L115 HydrophobicContact CB-CD2 4.1Å; L30-L115 HydrophobicContact CD1-CD2 3.99Å; I32-L115 HydrophobicContact CD1-CD2 4.45Å; I32-L115 HydrophobicContact CG1-CB 4Å; I32-L115 HydrophobicContact CG1-CD2 4.2Å; I35-L115 HydrophobicContact CD1-CB 4.05Å; I35-L115 WeakPolarHBondContact CD1-O 3.23Å; I35-L115 HydrophobicContact CG1-CB 3.97Å; A38-L115 HydrophobicContact CB-CD1 4.13Å; F49-L115 HydrophobicContact CE1-CD1 4.18Å; F49-L115 HydrophobicContact CE1-CG 4.4Å; F49-L115 HydrophobicContact CZ-CD1 4.06Å; Q99-L115 WeakPolarHBondContact CA-O 3.34Å; I100-L115 HydrophobicContact CG2-CB 3.84Å; I100-L115 HydrophobicContact CG2-CD1 4.03Å; I100-L115 HydrophobicContact CG2-CG 4.06Å; I100-L115 PolarHBondContact N-O 3.06Å; I100-L115 VanDerWaalsContact N-O 3.12Å; I100-L115 PolarHBondContact O-N 3.11Å
116I97.7Very high88.3Confident26 Ų2670.9 Ų70.913%0.13335%0.346CS..EExtended strand (participates in β ladder)trans-129.9119.1-172.2-54.2178.7000109.5L30 A31 I32 L97 L98 E114 R118L30-I116 PolarHBondContact O-N 3.21Å; A31-I116 CarbonylContact C-O 3.56Å; A31-I116 WeakPolarHBondContact CA-O 3.29Å; I32-I116 PolarHBondContact N-O 3.3Å; L97-I116 HydrophobicContact CD1-CG2 3.39Å; L97-I116 HydrophobicContact CG-CG2 4.24Å; L98-I116 WeakPolarHBondContact O-CA 3.33Å; E114-I116 HydrophobicContact CG-CD1 4.16Å; E114-I116 HydrophobicContact CG-CG1 3.69Å; E114-I116 WeakPolarHBondContact OE1-CD1 3.36Å; E114-I116 VanDerWaalsContact OE1-CG1 3.3Å; E114-I116 WeakPolarHBondContact OE1-CG1 3.49Å; I116-R118 HydrophobicContact CG2-CG 4.27Å
117E97.6Very high88.4Confident16 Ų1672 Ų728%0.07535%0.353CS..EExtended strand (participates in β ladder)trans-111.3123.8167.3178.1-173.1138.500109.6I32 D33 N34 I35 L98 R119I32-E117 VanDerWaalsContact O-CA 3.25Å; I32-E117 WeakPolarHBondContact O-CA 3.01Å; I32-E117 VanDerWaalsContact O-CB 3.25Å; I32-E117 WeakPolarHBondContact O-CB 3.46Å; I32-E117 WeakPolarHBondContact O-CG 3.48Å; D33-E117 VanDerWaalsContact O-CD 3.29Å; N34-E117 WeakPolarHBondContact CA-OE2 3.34Å; I35-E117 HydrophobicContact CB-CB 3.83Å; I35-E117 HydrophobicContact CG2-CB 3.91Å; I35-E117 WeakPolarHBondContact CG2-OE2 3.46Å; I35-E117 PolarHBondContact N-OE2 3.06Å; L98-E117 HydrophobicContact CB-CB 4.22Å; L98-E117 PolarHBondContact N-O 3.25Å; L98-E117 PolarHBondContact O-N 2.81Å; E117-R119 HydrophobicContact CG-CG 4.44Å; E117-R119 IonicContact OE1-CZ 3.83Å; E117-R119 IonicContact OE1-NE 2.81Å; E117-R119 PolarHBondContact OE1-NE 2.92Å; E117-R119 IonicContact OE1-NH2 3.2Å; E117-R119 PolarHBondContact OE1-NH2 3.28Å; E117-R119 IonicContact OE2-NH2 3.25Å
118R96.9Very high89Confident105 Ų10566.8 Ų66.840%0.39633%0.332SS..EExtended strand (participates in β ladder)trans-100.4119.5178.2-72.1174179.5-72.4-6.1109.4L97 I116 S122 T123 G124L97-R118 HydrophobicContact CD1-CG 3.5Å; I116-R118 HydrophobicContact CG2-CG 4.27Å; R118-S122 WeakPolarHBondContact CB-OG 3.18Å; R118-S122 WeakPolarHBondContact CD-O 3.27Å; R118-S122 PolarHBondContact NH1-O 3.24Å; R118-T123 VanDerWaalsContact NH1-C 3.3Å; R118-G124 VanDerWaalsContact CZ-O 3.27Å; R118-G124 PolarHBondContact NH1-O 3.31Å; R118-G124 PolarHBondContact NH2-O 3.37Å
119R95.5Very high89.7Confident54 Ų5458.7 Ų58.720%0.20430%0.297CS..EExtended strand (participates in β ladder)trans-105.5144.3175.7-63.8-173.3179.9-173.4-0.8110.9S70 S96 L98 E117 Q121 S122S70-R119 PolarHBondContact O-NH1 2.78Å; S96-R119 PolarHBondContact N-O 3.18Å; S96-R119 PolarHBondContact O-N 2.66Å; L98-R119 HydrophobicContact CD1-CG 4.07Å; E117-R119 HydrophobicContact CG-CG 4.44Å; E117-R119 IonicContact OE1-CZ 3.83Å; E117-R119 IonicContact OE1-NE 2.81Å; E117-R119 PolarHBondContact OE1-NE 2.92Å; E117-R119 IonicContact OE1-NH2 3.2Å; E117-R119 PolarHBondContact OE1-NH2 3.28Å; E117-R119 IonicContact OE2-NH2 3.25Å; R119-Q121 VanDerWaalsContact C-N 3.26Å; R119-Q121 PolarHBondContact O-N 3.37Å; R119-S122 PolarHBondContact O-N 2.74Å; R119-S122 PolarHBondContact O-OG 3.47Å
120N93.3Very high90.5Very high106 Ų10658.1 Ų58.157%0.56729%0.293SS*.THydrogen-bonded Turntrans53.441.5177.6-54.670.7000112.9I94 S122I94-N120 VanDerWaalsContact O-CB 3.23Å; I94-N120 WeakPolarHBondContact O-CB 3.18Å; N120-S122 VanDerWaalsContact C-N 3.26Å; N120-S122 PolarHBondContact O-N 3.29Å
121Q86Confident90.8Very high182 Ų18261.4 Ų61.485%0.8531%0.305SS*.THydrogen-bonded Turntrans60.929.3177.3-54.7177-25.400114.4R119 T123R119-Q121 VanDerWaalsContact C-N 3.26Å; R119-Q121 PolarHBondContact O-N 3.37Å; Q121-T123 WeakPolarHBondContact O-CG2 3.2Å; Q121-T123 PolarHBondContact O-N 3.31Å
122S90Very high90.7Very high6 Ų660.7 Ų60.74%0.04230%0.304CS..  trans-55.8131.9173.458.50000111.9E86 S96 R118 R119 N120E86-S122 VanDerWaalsContact OE2-C 3.22Å; E86-S122 WeakPolarHBondContact OE2-CA 3.07Å; E86-S122 WeakPolarHBondContact OE2-CB 3.27Å; S96-S122 WeakPolarHBondContact O-CB 3.48Å; S96-S122 PolarHBondContact O-OG 3.28Å; R118-S122 WeakPolarHBondContact CB-OG 3.18Å; R118-S122 WeakPolarHBondContact CD-O 3.27Å; R118-S122 PolarHBondContact NH1-O 3.24Å; R119-S122 PolarHBondContact O-N 2.74Å; R119-S122 PolarHBondContact O-OG 3.47Å; N120-S122 VanDerWaalsContact C-N 3.26Å; N120-S122 PolarHBondContact O-N 3.29Å
123T90.3Very high90.3Very high100 Ų10059.8 Ų59.861%0.61330%0.3SS*.  trans-110.4-11.3-178.364.80000113.7E86 R118 Q121E86-T123 VanDerWaalsContact CD-N 3.31Å; E86-T123 PolarHBondContact OE1-N 3.23Å; E86-T123 PolarHBondContact OE1-OG1 3.17Å; E86-T123 PolarHBondContact OE2-N 3.27Å; R118-T123 VanDerWaalsContact NH1-C 3.3Å; Q121-T123 WeakPolarHBondContact O-CG2 3.2Å; Q121-T123 PolarHBondContact O-N 3.31Å
124G88.4Confident89.6Confident28 Ų2863.7 Ų63.729%0.28931%0.313SS..  trans-67173.2-178.300000115.3E86 R118E86-G124 PolarHBondContact OE2-N 3.44Å; R118-G124 VanDerWaalsContact CZ-O 3.27Å; R118-G124 PolarHBondContact NH1-O 3.31Å; R118-G124 PolarHBondContact NH2-O 3.37Å
125F87.7Confident89Confident166 Ų16668.9 Ų68.973%0.72834%0.337SS*.  trans-108.3-0-176.4-66.5-79.4000114.9Q99Q99-F125 PolarHBondContact NE2-O 3.06Å
126G88.2Confident88.2Confident3 Ų368.8 Ų68.83%0.03134%0.337CS..  trans82.523.1175.200000115.2D84 L97 N128 N129 I130D84-G126 WeakPolarHBondContact OD2-CA 3.33Å; L97-G126 VanDerWaalsContact CD2-N 3.34Å; G126-N128 VanDerWaalsContact C-N 3.3Å; G126-N128 PolarHBondContact O-N 2.91Å; G126-N129 VanDerWaalsContact O-CB 3.24Å; G126-N129 WeakPolarHBondContact O-CB 3.37Å; G126-N129 PolarHBondContact O-N 2.94Å; G126-I130 PolarHBondContact O-N 3.16Å
127E86Confident87.2Confident138 Ų13869.5 Ų69.565%0.64534%0.341SS*.Hα-helixtrans-57.7-40.7-175.2-66-178.1177.700112.7D84 N129 I130 N131D84-E127 PolarHBondContact OD2-N 3.35Å; E127-N129 PolarHBondContact O-N 3.23Å; E127-I130 PolarHBondContact O-N 3.2Å; E127-N131 PolarHBondContact O-N 3.41Å; E127-N131 PolarHBondContact O-ND2 3.46Å
128N85.9Confident86.2Confident98 Ų9873.7 Ų73.752%0.52436%0.361SS..Hα-helixtrans-67.5-29.1179.6-54.5-55.6000111.4D84 G126 A132D84-N128 WeakPolarHBondContact OD1-CB 3.32Å; D84-N128 PolarHBondContact OD1-ND2 2.88Å; D84-N128 PolarHBondContact OD2-N 3.37Å; D84-N128 PolarHBondContact OD2-ND2 3.13Å; G126-N128 VanDerWaalsContact C-N 3.3Å; G126-N128 PolarHBondContact O-N 2.91Å; N128-A132 VanDerWaalsContact O-CB 3.27Å; N128-A132 WeakPolarHBondContact O-CB 3.46Å; N128-A132 PolarHBondContact O-N 2.9Å
129N85.6Confident84.9Confident0 Ų072.7 Ų72.70%036%0.362CS..Hα-helixtrans-72.4-42.2-177.9-164.326.2000112Y56 L82 V83 D84 Q99 G126 E127 A132 L133Y56-N129 PolarHBondContact OH-OD1 2.86Å; L82-N129 WeakPolarHBondContact CB-ND2 3.27Å; L82-N129 VanDerWaalsContact CB-OD1 3.29Å; L82-N129 WeakPolarHBondContact CB-OD1 3.35Å; V83-N129 PolarHBondContact N-OD1 3.18Å; V83-N129 PolarHBondContact O-OD1 3.49Å; D84-N129 HydrophobicContact CB-CB 3.93Å; Q99-N129 PolarHBondContact OE1-ND2 3.14Å; G126-N129 VanDerWaalsContact O-CB 3.24Å; G126-N129 WeakPolarHBondContact O-CB 3.37Å; G126-N129 PolarHBondContact O-N 2.94Å; E127-N129 PolarHBondContact O-N 3.23Å; N129-A132 PolarHBondContact O-N 3.24Å; N129-L133 WeakPolarHBondContact O-CB 3.23Å; N129-L133 PolarHBondContact O-N 3.31Å
130I83.6Confident83Confident55 Ų5572.9 Ų72.928%0.28237%0.372SS..Hα-helixtrans-63.2-44.8173.9-64.9174000110.1F101 G126 E127 L133 W134F101-I130 HydrophobicContact CZ-CD1 4.37Å; F101-I130 HydrophobicContact CZ-CG1 4.08Å; G126-I130 PolarHBondContact O-N 3.16Å; E127-I130 PolarHBondContact O-N 3.2Å; I130-L133 WeakPolarHBondContact O-CB 3.32Å; I130-L133 PolarHBondContact O-N 2.95Å; I130-W134 PolarHBondContact O-N 3.11Å
131N85.8Confident81.4Confident91 Ų9174.7 Ų74.749%0.48738%0.377SS..Hα-helixtrans-61.3-47.6177.6-68.9-24000111.8E127 L133 W134 E135E127-N131 PolarHBondContact O-N 3.41Å; E127-N131 PolarHBondContact O-ND2 3.46Å; N131-L133 VanDerWaalsContact C-N 3.3Å; N131-L133 PolarHBondContact O-N 3.48Å; N131-W134 PolarHBondContact O-N 3.4Å; N131-W134 VanDerWaalsContact O-N 3.14Å; N131-E135 WeakPolarHBondContact O-CG 3.03Å; N131-E135 PolarHBondContact O-N 2.82Å
132A85.1Confident80Confident11 Ų1172.1 Ų72.19%0.09137%0.374CS..Hα-helixtrans-63.3-34.3177.900000113Y56 N128 N129 A136Y56-A132 HydrophobicContact CD2-CB 4.31Å; Y56-A132 HydrophobicContact CE2-CB 4.05Å; N128-A132 VanDerWaalsContact O-CB 3.27Å; N128-A132 WeakPolarHBondContact O-CB 3.46Å; N128-A132 PolarHBondContact O-N 2.9Å; N129-A132 PolarHBondContact O-N 3.24Å; A132-A136 VanDerWaalsContact O-CB 3.3Å; A132-A136 WeakPolarHBondContact O-CB 3.12Å; A132-A136 PolarHBondContact O-N 2.95Å
133L83.2Confident78Confident11 Ų1181.1 Ų81.16%0.05842%0.421CS..Hα-helixtrans-63.3-45.8172.9177.966.9000111A52 L82 F101 N129 I130 N131 A136 L137A52-L133 HydrophobicContact CB-CD1 3.64Å; L82-L133 HydrophobicContact CD1-CB 4.34Å; L82-L133 HydrophobicContact CD1-CD1 4.25Å; L82-L133 HydrophobicContact CD1-CD2 3.86Å; L82-L133 HydrophobicContact CD1-CG 4.37Å; L82-L133 HydrophobicContact CD2-CD1 4.23Å; F101-L133 HydrophobicContact CD2-CD2 4.5Å; N129-L133 WeakPolarHBondContact O-CB 3.23Å; N129-L133 PolarHBondContact O-N 3.31Å; I130-L133 WeakPolarHBondContact O-CB 3.32Å; I130-L133 PolarHBondContact O-N 2.95Å; N131-L133 VanDerWaalsContact C-N 3.3Å; N131-L133 PolarHBondContact O-N 3.48Å; L133-A136 PolarHBondContact O-N 2.96Å; L133-L137 HydrophobicContact CD1-CD1 4.41Å; L133-L137 HydrophobicContact CG-CD1 4.11Å; L133-L137 VanDerWaalsContact O-CG 3.29Å; L133-L137 WeakPolarHBondContact O-CG 3.42Å; L133-L137 PolarHBondContact O-N 3.46Å
134W81.2Confident77.4Confident123 Ų12380.2 Ų80.247%0.46641%0.411SS..Hα-helixtrans-64.1-46178.2-73.6118.5000112.3I130 N131 A136 L137 E138I130-W134 PolarHBondContact O-N 3.11Å; N131-W134 PolarHBondContact O-N 3.4Å; N131-W134 VanDerWaalsContact O-N 3.14Å; W134-A136 VanDerWaalsContact C-N 3.3Å; W134-A136 PolarHBondContact O-N 3.03Å; W134-L137 HydrophobicContact CE3-CD1 3.87Å; W134-L137 HydrophobicContact CZ3-CD1 4.01Å; W134-L137 WeakPolarHBondContact O-CB 3.39Å; W134-L137 PolarHBondContact O-N 3.09Å; W134-L137 VanDerWaalsContact O-N 3.15Å; W134-E138 WeakPolarHBondContact O-CG 3.44Å; W134-E138 PolarHBondContact O-N 3.33Å
135E84Confident76.8Confident120 Ų12082.9 Ų82.956%0.56142%0.418SS*.Hα-helixtrans-57.5-44.4175.3-71.8173.6-17300111.2N131 L137 E138 I139N131-E135 WeakPolarHBondContact O-CG 3.03Å; N131-E135 PolarHBondContact O-N 2.82Å; E135-L137 PolarHBondContact O-N 2.97Å; E135-E138 PolarHBondContact O-N 3.4Å; E135-I139 VanDerWaalsContact O-CG1 3.31Å; E135-I139 WeakPolarHBondContact O-CG1 3.47Å; E135-I139 PolarHBondContact O-N 3.33Å
136A80.3Confident76.2Confident5 Ų578.3 Ų78.34%0.04140%0.4CS..Hα-helixtrans-62.1-41.4176.100000112.5P53 V55 A132 L133 W134 E138 I139 S140P53-A136 HydrophobicContact CG-CB 4.31Å; V55-A136 HydrophobicContact CG1-CB 3.7Å; A132-A136 VanDerWaalsContact O-CB 3.3Å; A132-A136 WeakPolarHBondContact O-CB 3.12Å; A132-A136 PolarHBondContact O-N 2.95Å; L133-A136 PolarHBondContact O-N 2.96Å; W134-A136 VanDerWaalsContact C-N 3.3Å; W134-A136 PolarHBondContact O-N 3.03Å; A136-E138 VanDerWaalsContact C-N 3.31Å; A136-E138 PolarHBondContact O-N 3.47Å; A136-I139 PolarHBondContact O-N 3.26Å; A136-S140 WeakPolarHBondContact O-CB 3.49Å; A136-S140 PolarHBondContact O-N 3.29Å
137L76Confident75.5Confident41 Ų4182.8 Ų82.822%0.21542%0.422CS..Hα-helixtrans-64.5-34.3176-73.7168.3000112.4P53 L133 W134 E135 Q141P53-L137 HydrophobicContact CG-CD2 3.79Å; P53-L137 HydrophobicContact CG-CG 4.24Å; L133-L137 HydrophobicContact CD1-CD1 4.41Å; L133-L137 HydrophobicContact CG-CD1 4.11Å; L133-L137 VanDerWaalsContact O-CG 3.29Å; L133-L137 WeakPolarHBondContact O-CG 3.42Å; L133-L137 PolarHBondContact O-N 3.46Å; W134-L137 HydrophobicContact CE3-CD1 3.87Å; W134-L137 HydrophobicContact CZ3-CD1 4.01Å; W134-L137 WeakPolarHBondContact O-CB 3.39Å; W134-L137 PolarHBondContact O-N 3.09Å; W134-L137 VanDerWaalsContact O-N 3.15Å; E135-L137 PolarHBondContact O-N 2.97Å; L137-Q141 WeakPolarHBondContact O-CG 3.38Å; L137-Q141 PolarHBondContact O-N 2.71Å; L137-Q141 PolarHBondContact O-NE2 3.39Å
138E76.9Confident74.9Confident104 Ų10479.3 Ų79.349%0.48641%0.408SS..Hα-helixtrans-73.5-43.8176.3-70.6-171.1156.600112.3K9 W134 E135 A136 S140 Q141 T142K9-E138 IonicContact NZ-OE1 3.99Å; W134-E138 WeakPolarHBondContact O-CG 3.44Å; W134-E138 PolarHBondContact O-N 3.33Å; E135-E138 PolarHBondContact O-N 3.4Å; A136-E138 VanDerWaalsContact C-N 3.31Å; A136-E138 PolarHBondContact O-N 3.47Å; E138-S140 VanDerWaalsContact C-N 3.29Å; E138-S140 PolarHBondContact O-N 2.7Å; E138-Q141 PolarHBondContact O-N 3.32Å; E138-Q141 VanDerWaalsContact O-N 3.15Å; E138-T142 PolarHBondContact O-OG1 2.92Å
139I70.1Confident74.1Confident84 Ų8478.1 Ų78.143%0.43140%0.4SS..Hα-helixtrans-57.8-45.6173.9-67.4164.6000110V55 E135 A136 Q141 T142 L143V55-I139 HydrophobicContact CG1-CB 4.37Å; V55-I139 HydrophobicContact CG1-CG2 4.28Å; V55-I139 HydrophobicContact CG2-CG2 4.35Å; E135-I139 VanDerWaalsContact O-CG1 3.31Å; E135-I139 WeakPolarHBondContact O-CG1 3.47Å; E135-I139 PolarHBondContact O-N 3.33Å; A136-I139 PolarHBondContact O-N 3.26Å; I139-Q141 PolarHBondContact O-N 2.97Å; I139-T142 PolarHBondContact O-N 2.97Å; I139-L143 HydrophobicContact CG2-CD1 4.47Å; I139-L143 PolarHBondContact O-N 3.19Å
140S55.4Low73.3Confident59 Ų5983.6 Ų83.641%0.41343%0.429SS..Hα-helixtrans-65.1-20.9179.8-175.70000114.4A136 E138 T142A136-S140 WeakPolarHBondContact O-CB 3.49Å; A136-S140 PolarHBondContact O-N 3.29Å; E138-S140 VanDerWaalsContact C-N 3.29Å; E138-S140 PolarHBondContact O-N 2.7Å; S140-T142 VanDerWaalsContact C-N 3.34Å
141Q58.9Low72.5Confident144 Ų14485.8 Ų85.867%0.67344%0.44SS*.THydrogen-bonded Turntrans-84-11.2175.4-77.8167.366.800113L137 E138 I139L137-Q141 WeakPolarHBondContact O-CG 3.38Å; L137-Q141 PolarHBondContact O-N 2.71Å; L137-Q141 PolarHBondContact O-NE2 3.39Å; E138-Q141 PolarHBondContact O-N 3.32Å; E138-Q141 VanDerWaalsContact O-N 3.15Å; I139-Q141 PolarHBondContact O-N 2.97Å
142T56.6Low71.4Confident127 Ų12785.4 Ų85.478%0.77944%0.437SS*.THydrogen-bonded Turntrans-101.8-11.6-177.2-47.50000112.4E138 I139 S140E138-T142 PolarHBondContact O-OG1 2.92Å; I139-T142 PolarHBondContact O-N 2.97Å; S140-T142 VanDerWaalsContact C-N 3.34Å
143L49.2Very low70.2Confident196 Ų19692.2 Ų92.2100%1.02647%0.468SS*.  trans-87.80172.5-66.3172000110.9I139I139-L143 HydrophobicContact CG2-CD1 4.47Å; I139-L143 PolarHBondContact O-N 3.19Å

Retrieved 143 of 143 residues in 196.4 ms (Link to these results)

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