A0A087Y2E2_POEFO Loading...

D-dopachrome decarboxylase

Tautomerization of D-dopachrome with decarboxylation to give 5,6-dihydroxyindole (DHI).

AlphaFold DB , UniProt , Accession A0A087Y2E2, Species POEFO (Poecilia formosa, Amazon molly), Gene n/a, Length 118 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
1M92.8Very high98Very high21 Ų2131.8 Ų31.810%0.10317%0.168CC..  083.70-62.4-55.7-166.700108.5F3 R37 I65 V108 K110 M115M1-F3 HydrophobicContact CB-CE2 4.42Å; M1-R37 HydrophobicContact SD-CB 4.21Å; M1-R37 HydrophobicContact SD-CG 4.48Å; M1-I65 HydrophobicContact CB-CD1 4.37Å; M1-V108 HydrophobicContact CB-CG1 4Å; M1-V108 HydrophobicContact CG-CG1 4.16Å; M1-K110 HydrophobicContact CE-CD 3.32Å; M1-K110 HydrophobicContact SD-CD 4.43Å; M1-M115 HydrophobicContact CE-CE 4.02Å; M1-M115 HydrophobicContact CE-SD 3.33Å; M1-M115 WeakPolarHBondContact CE-SD 3.13Å; M1-M115 HydrophobicContact CG-CG 3.99Å; M1-M115 HydrophobicContact CG-SD 3.96Å
2P97.6Very high98Very high0 Ų034.7 Ų34.70%020%0.199CC..  trans-81.8143.6173.1-20.438.9000111.6L31 K33 R37 M38 N39 S63 A64P2-L31 HydrophobicContact CB-CD1 3.69Å; P2-L31 HydrophobicContact CG-CD1 3.83Å; P2-K33 HydrophobicContact CG-CB 3.88Å; P2-K33 HydrophobicContact CG-CG 3.67Å; P2-R37 VanDerWaalsContact CD-O 3.27Å; P2-R37 WeakPolarHBondContact CD-O 3.35Å; P2-M38 HydrophobicContact CB-CE 4.06Å; P2-M38 HydrophobicContact CB-SD 3.82Å; P2-M38 HydrophobicContact CG-CE 4.33Å; P2-M38 HydrophobicContact CG-SD 3.52Å; P2-M38 VanDerWaalsContact CG-SD 3.52Å; P2-N39 PolarHBondContact O-N 3.37Å; P2-N39 PolarHBondContact O-ND2 3.44Å; P2-S63 CarbonylContact C-O 3.6Å; P2-S63 VanDerWaalsContact CA-O 3.26Å; P2-S63 WeakPolarHBondContact CA-O 3.26Å; P2-A64 HydrophobicContact CB-CB 4.16Å; P2-A64 HydrophobicContact CG-CB 4.26Å
3F98.6Very high97.9Very high81 Ų8140.2 Ų40.236%0.35524%0.241SC..EExtended strand (participates in β ladder)trans-117.4120.5167-61.2-96.1000107M1 N39 S63 L103 V108M1-F3 HydrophobicContact CB-CE2 4.42Å; F3-N39 HydrophobicContact CD1-CB 3.87Å; F3-N39 HydrophobicContact CE1-CB 4.26Å; F3-N39 HydrophobicContact CG-CB 4.49Å; F3-S63 PolarHBondContact N-O 3.49Å; F3-S63 PolarHBondContact O-N 3.04Å; F3-L103 HydrophobicContact CD2-CD1 3.85Å; F3-L103 HydrophobicContact CE2-CD1 4.18Å; F3-V108 HydrophobicContact CE2-CG1 3.87Å; F3-V108 HydrophobicContact CE2-CG2 4Å; F3-V108 HydrophobicContact CZ-CG1 3.93Å
4V98.6Very high97.9Very high2 Ų240.5 Ų40.51%0.01225%0.246CC..EExtended strand (participates in β ladder)trans-117.4118.9179.3-174.20000107.7F23 T27 M38 N39 M40 V41 V60 S61V4-F23 HydrophobicContact CG1-CE1 3.93Å; V4-F23 HydrophobicContact CG1-CZ 3.92Å; V4-T27 HydrophobicContact CG2-CG2 3.78Å; V4-M38 HydrophobicContact CG2-CE 4.13Å; V4-N39 PolarHBondContact N-O 2.8Å; V4-M40 HydrophobicContact CB-CE 4.06Å; V4-M40 HydrophobicContact CG1-CE 3.98Å; V4-M40 HydrophobicContact CG2-CE 4.47Å; V4-M40 VanDerWaalsContact O-CA 3.31Å; V4-M40 WeakPolarHBondContact O-CA 3.49Å; V4-V41 PolarHBondContact O-N 3.3Å; V4-V60 HydrophobicContact CG1-CG1 3.94Å; V4-S61 WeakPolarHBondContact CA-O 3.34Å
5V98.8Very high97.9Very high45 Ų4539.1 Ų39.127%0.27324%0.236SC..EExtended strand (participates in β ladder)trans-113.5124.7174.5-178.30000107.5E7 V41 V60 S61V5-E7 HydrophobicContact CG1-CG 4.14Å; V5-V41 WeakPolarHBondContact CA-O 3.19Å; V5-V60 CarbonylContact O-C 3.52Å; V5-V60 WeakPolarHBondContact O-CA 3.45Å; V5-S61 PolarHBondContact N-O 2.66Å; V5-S61 PolarHBondContact O-N 3.23Å
6L98.8Very high97.9Very high0 Ų040.6 Ų40.60%025%0.248CC..EExtended strand (participates in β ladder)trans-110.4122.5173.1-172.8153.9000108.8F15 F19 F23 V41 V42 H43 V58 V60 L85L6-F15 HydrophobicContact CD1-CE1 4.47Å; L6-F15 HydrophobicContact CD2-CD1 4.34Å; L6-F15 HydrophobicContact CD2-CE1 3.59Å; L6-F15 HydrophobicContact CD2-CZ 3.87Å; L6-F19 HydrophobicContact CD1-CE1 4.26Å; L6-F19 HydrophobicContact CD1-CZ 4.07Å; L6-F23 HydrophobicContact CB-CE1 4.22Å; L6-F23 HydrophobicContact CD1-CD1 4.13Å; L6-F23 HydrophobicContact CD1-CE1 3.62Å; L6-F23 HydrophobicContact CD1-CZ 4.23Å; L6-V41 PolarHBondContact N-O 2.97Å; L6-V42 HydrophobicContact CB-CG2 4.26Å; L6-V42 HydrophobicContact CD2-CG1 3.88Å; L6-V42 CarbonylContact O-C 3.49Å; L6-V42 WeakPolarHBondContact O-CA 3.17Å; L6-H43 PolarHBondContact O-N 3.1Å; L6-V58 HydrophobicContact CD1-CG1 4.01Å; L6-V58 HydrophobicContact CD2-CG1 4.08Å; L6-V58 HydrophobicContact CG-CG1 3.72Å; L6-V60 HydrophobicContact CG-CG2 4.49Å; L6-L85 HydrophobicContact CD1-CD2 3.78Å
7E98.8Very high97.8Very high71 Ų7146.1 Ų46.133%0.33227%0.271SS..EExtended strand (participates in β ladder)trans-113.7132.5175.6-67.7-179.8116.400108.8V5 H43 L46 M48 V58 L59V5-E7 HydrophobicContact CG1-CG 4.14Å; E7-H43 HydrophobicContact CG-CB 4.21Å; E7-L46 HydrophobicContact CB-CD1 3.87Å; E7-L46 HydrophobicContact CG-CD1 4.03Å; E7-M48 HydrophobicContact CB-CE 4.11Å; E7-M48 HydrophobicContact CB-SD 4.37Å; E7-V58 WeakPolarHBondContact O-CA 3.36Å; E7-L59 HydrophobicContact CB-CB 4.47Å; E7-L59 PolarHBondContact N-O 3Å; E7-L59 PolarHBondContact O-N 3.19Å
8S98.8Very high97.8Very high0 Ų048.5 Ų48.50%028%0.282CS..EExtended strand (participates in β ladder)trans-150.1149.8-179-169.90000112.9L10 H43 P44 G45 L46 M48 C57S8-L10 VanDerWaalsContact C-N 3.27Å; S8-L10 WeakPolarHBondContact OG-CB 3.12Å; S8-L10 WeakPolarHBondContact OG-CG 3.49Å; S8-L10 PolarHBondContact OG-N 3.49Å; S8-L10 VanDerWaalsContact OG-N 3.11Å; S8-H43 PolarHBondContact N-O 2.78Å; S8-P44 CarbonylContact O-C 3.54Å; S8-G45 PolarHBondContact O-N 3.22Å; S8-L46 PolarHBondContact O-N 2.75Å; S8-M48 WeakPolarHBondContact CA-SD 3.46Å; S8-M48 PolarHBondContact N-SD 3.04Å; S8-M48 VanDerWaalsContact N-SD 3.42Å; S8-C57 WeakPolarHBondContact CB-O 3.3Å; S8-C57 PolarHBondContact OG-O 3.13Å
9N98.6Very high97.8Very high39 Ų3946.2 Ų46.221%0.20927%0.268CS..SBendtrans-82.8-3.7167.663.5-4.3000113L46 M48 C54 A55 P56 C57N9-L46 VanDerWaalsContact CA-O 3.25Å; N9-L46 WeakPolarHBondContact CA-O 3.31Å; N9-L46 WeakPolarHBondContact CB-O 3.27Å; N9-M48 HydrophobicContact CB-CB 4.19Å; N9-M48 HydrophobicContact CB-CG 4.42Å; N9-M48 PolarHBondContact N-SD 3.12Å; N9-M48 VanDerWaalsContact N-SD 3.37Å; N9-C54 PolarHBondContact ND2-O 3.13Å; N9-A55 PolarHBondContact ND2-O 3.42Å; N9-P56 WeakPolarHBondContact OD1-CA 3.16Å; N9-C57 PolarHBondContact OD1-N 2.93Å; N9-C57 PolarHBondContact OD1-O 3.27Å
10L98.6Very high97.8Very high23 Ų2346.8 Ų46.812%0.1227%0.27CS..SBendtrans-65.9148.7171.9-70.3172.8000111S8 F15 P44 G45 P56 L89S8-L10 VanDerWaalsContact C-N 3.27Å; S8-L10 WeakPolarHBondContact OG-CB 3.12Å; S8-L10 WeakPolarHBondContact OG-CG 3.49Å; S8-L10 PolarHBondContact OG-N 3.49Å; S8-L10 VanDerWaalsContact OG-N 3.11Å; L10-F15 HydrophobicContact CB-CE2 3.73Å; L10-F15 HydrophobicContact CB-CZ 3.85Å; L10-F15 HydrophobicContact CD1-CZ 4.04Å; L10-P44 WeakPolarHBondContact O-CB 3.32Å; L10-G45 PolarHBondContact O-N 3.06Å; L10-P56 HydrophobicContact CD2-CB 3.92Å; L10-P56 HydrophobicContact CD2-CG 4.41Å; L10-L89 HydrophobicContact CD1-CB 4.21Å; L10-L89 HydrophobicContact CD1-CD1 4.21Å; L10-L89 HydrophobicContact CD1-CD2 4.18Å; L10-L89 HydrophobicContact CD1-CG 4.44Å
11P98.2Very high97.8Very high68 Ų6850.5 Ų50.544%0.44228%0.283SS..  trans-65.4157.1178.329.5-35.9000111.6S13 S14 F15P11-S13 PolarHBondContact O-N 3.02Å; P11-S13 VanDerWaalsContact O-N 3.1Å; P11-S14 VanDerWaalsContact O-CB 3.3Å; P11-S14 WeakPolarHBondContact O-CB 3.46Å; P11-S14 PolarHBondContact O-N 3.07Å; P11-S14 PolarHBondContact O-OG 3.48Å; P11-F15 WeakPolarHBondContact O-CD2 3.35Å
12A97.9Very high98.1Very high66 Ų6654.1 Ų54.155%0.54530%0.296SS..G310 helixtrans-57.7-28.5178.700000113.3S14 F15 P44A12-S14 PolarHBondContact O-N 3.29Å; A12-F15 PolarHBondContact O-N 3.29Å; A12-P44 HydrophobicContact CB-CB 4.09Å; A12-P44 HydrophobicContact CB-CG 3.64Å
13S97.5Very high98.1Very high106 Ų10654.1 Ų54.174%0.74130%0.296SS*.G310 helixtrans-63.2-18175.752.60000114P11 F15P11-S13 PolarHBondContact O-N 3.02Å; P11-S13 VanDerWaalsContact O-N 3.1Å; S13-F15 VanDerWaalsContact C-N 3.25Å; S13-F15 PolarHBondContact O-N 3.47Å
14S97.6Very high98.1Very high45 Ų4551.4 Ų51.432%0.31529%0.286SS..G310 helixtrans-74.7-13.1173.2-61.60000113.4P11 A12P11-S14 VanDerWaalsContact O-CB 3.3Å; P11-S14 WeakPolarHBondContact O-CB 3.46Å; P11-S14 PolarHBondContact O-N 3.07Å; P11-S14 PolarHBondContact O-OG 3.48Å; A12-S14 PolarHBondContact O-N 3.29Å
15F97.9Very high98.1Very high20 Ų2053.6 Ų53.69%0.08830%0.301CS..SBendtrans-12372.3-172-53.6-76.3000111L6 L10 P11 A12 S13 F19 L20 V42 P44 L89L6-F15 HydrophobicContact CD1-CE1 4.47Å; L6-F15 HydrophobicContact CD2-CD1 4.34Å; L6-F15 HydrophobicContact CD2-CE1 3.59Å; L6-F15 HydrophobicContact CD2-CZ 3.87Å; L10-F15 HydrophobicContact CB-CE2 3.73Å; L10-F15 HydrophobicContact CB-CZ 3.85Å; L10-F15 HydrophobicContact CD1-CZ 4.04Å; P11-F15 WeakPolarHBondContact O-CD2 3.35Å; A12-F15 PolarHBondContact O-N 3.29Å; S13-F15 VanDerWaalsContact C-N 3.25Å; S13-F15 PolarHBondContact O-N 3.47Å; F15-F19 HydrophobicContact CB-CD1 4.35Å; F15-F19 AromaticContact CD1-CD1 3.91Å; F15-F19 HydrophobicContact CD1-CD1 3.91Å; F15-F19 AromaticContact CD1-CE1 3.6Å; F15-F19 HydrophobicContact CD1-CE1 3.6Å; F15-F19 HydrophobicContact CD1-CE2 4.49Å; F15-F19 HydrophobicContact CD1-CG 4.5Å; F15-F19 AromaticContact CD1-CZ 3.92Å; F15-F19 HydrophobicContact CD1-CZ 3.92Å; F15-F19 HydrophobicContact CE1-CE1 4.24Å; F15-F19 HydrophobicContact CE1-CZ 4.18Å; F15-L20 HydrophobicContact CB-CD1 4.43Å; F15-V42 HydrophobicContact CB-CG1 3.97Å; F15-V42 HydrophobicContact CD1-CG1 3.82Å; F15-V42 HydrophobicContact CD2-CG1 3.92Å; F15-V42 HydrophobicContact CE1-CG1 4.26Å; F15-V42 HydrophobicContact CE2-CG1 4.34Å; F15-V42 HydrophobicContact CG-CG1 3.62Å; F15-V42 HydrophobicContact CZ-CG1 4.49Å; F15-P44 HydrophobicContact CD2-CB 3.72Å; F15-P44 HydrophobicContact CE2-CB 3.79Å; F15-L89 HydrophobicContact CD1-CD2 4.43Å; F15-L89 HydrophobicContact CE1-CD1 3.97Å; F15-L89 HydrophobicContact CE1-CD2 3.96Å
16S97.4Very high98.1Very high62 Ų6253.4 Ų53.443%0.43430%0.301SS..  trans-68.1165.7177.270.20000112.4D18 F19 L20S16-D18 PolarHBondContact O-N 3.4Å; S16-D18 PolarHBondContact OG-N 2.64Å; S16-F19 WeakPolarHBondContact O-CB 3.36Å; S16-F19 PolarHBondContact O-N 3.36Å; S16-F19 VanDerWaalsContact O-N 3.13Å; S16-F19 PolarHBondContact OG-N 3.37Å; S16-F19 VanDerWaalsContact OG-N 3.13Å; S16-L20 WeakPolarHBondContact O-CD1 3.43Å; S16-L20 PolarHBondContact O-N 2.95Å; S16-L20 VanDerWaalsContact O-N 3.07Å
17E97.1Very high98.1Very high135 Ų13553.4 Ų53.463%0.63130%0.301SS*.Hα-helixtrans-58.6-35.7172.6-169.6-173.2153.700112.3L20 K21E17-L20 PolarHBondContact O-N 2.68Å; E17-K21 WeakPolarHBondContact O-CG 3.44Å; E17-K21 PolarHBondContact O-N 3.42Å; E17-K21 WeakPolarHBondContact OE1-CE 3.37Å; E17-K21 IonicContact OE1-NZ 2.66Å; E17-K21 PolarHBondContact OE1-NZ 2.65Å
18D97.8Very high98Very high89 Ų8950.2 Ų50.248%0.47629%0.286SS..Hα-helixtrans-64-42.7175.1-175.569000111.8S16 L20 K21 R22S16-D18 PolarHBondContact O-N 3.4Å; S16-D18 PolarHBondContact OG-N 2.64Å; D18-L20 VanDerWaalsContact C-N 3.33Å; D18-L20 PolarHBondContact O-N 2.99Å; D18-K21 PolarHBondContact O-N 2.81Å; D18-R22 WeakPolarHBondContact O-CB 3.24Å; D18-R22 WeakPolarHBondContact O-CG 3.22Å; D18-R22 PolarHBondContact O-N 3.38Å; D18-R22 WeakPolarHBondContact OD2-CD 3.33Å; D18-R22 IonicContact OD2-NH1 2.68Å
19F98Very high98Very high4 Ų453.5 Ų53.52%0.01831%0.314CS..Hα-helixtrans-55.2-49.4172172.3-84.9000110.8L6 F15 S16 K21 R22 F23 F84 L85 E88 L89L6-F19 HydrophobicContact CD1-CE1 4.26Å; L6-F19 HydrophobicContact CD1-CZ 4.07Å; F15-F19 HydrophobicContact CB-CD1 4.35Å; F15-F19 AromaticContact CD1-CD1 3.91Å; F15-F19 HydrophobicContact CD1-CD1 3.91Å; F15-F19 AromaticContact CD1-CE1 3.6Å; F15-F19 HydrophobicContact CD1-CE1 3.6Å; F15-F19 HydrophobicContact CD1-CE2 4.49Å; F15-F19 HydrophobicContact CD1-CG 4.5Å; F15-F19 AromaticContact CD1-CZ 3.92Å; F15-F19 HydrophobicContact CD1-CZ 3.92Å; F15-F19 HydrophobicContact CE1-CE1 4.24Å; F15-F19 HydrophobicContact CE1-CZ 4.18Å; S16-F19 WeakPolarHBondContact O-CB 3.36Å; S16-F19 PolarHBondContact O-N 3.36Å; S16-F19 VanDerWaalsContact O-N 3.13Å; S16-F19 PolarHBondContact OG-N 3.37Å; S16-F19 VanDerWaalsContact OG-N 3.13Å; F19-K21 VanDerWaalsContact C-N 3.35Å; F19-K21 PolarHBondContact O-N 2.87Å; F19-R22 PolarHBondContact O-N 2.95Å; F19-F23 HydrophobicContact CE1-CB 4.16Å; F19-F23 HydrophobicContact CE1-CD1 4.02Å; F19-F23 HydrophobicContact CE1-CG 4.34Å; F19-F23 HydrophobicContact CZ-CB 4.4Å; F19-F23 HydrophobicContact CZ-CD1 4.31Å; F19-F23 HydrophobicContact CZ-CG 4.4Å; F19-F23 WeakPolarHBondContact O-CB 3.3Å; F19-F23 PolarHBondContact O-N 2.97Å; F19-F84 HydrophobicContact CD2-CE1 4.39Å; F19-F84 HydrophobicContact CD2-CZ 4.31Å; F19-F84 AromaticContact CE2-CE1 3.81Å; F19-F84 HydrophobicContact CE2-CE1 3.81Å; F19-F84 HydrophobicContact CE2-CZ 4.17Å; F19-F84 HydrophobicContact CZ-CE1 4.11Å; F19-L85 HydrophobicContact CE2-CD2 4.42Å; F19-L85 HydrophobicContact CZ-CD2 3.94Å; F19-E88 HydrophobicContact CD2-CB 4.49Å; F19-E88 HydrophobicContact CD2-CG 3.48Å; F19-E88 VanDerWaalsContact CD2-CG 3.48Å; F19-E88 HydrophobicContact CE2-CB 4.2Å; F19-E88 HydrophobicContact CE2-CG 3.66Å; F19-L89 HydrophobicContact CD2-CD2 4.31Å; F19-L89 HydrophobicContact CE2-CD1 4.32Å; F19-L89 HydrophobicContact CE2-CD2 3.76Å; F19-L89 HydrophobicContact CE2-CG 4.03Å; F19-L89 HydrophobicContact CZ-CD1 4.32Å; F19-L89 HydrophobicContact CZ-CD2 4.35Å
20L97.4Very high98Very high59 Ų5951.9 Ų51.931%0.30931%0.306SS..Hα-helixtrans-59.8-43.9-179.8-87.482.5000111.7F15 S16 E17 D18 F23 C24 V42F15-L20 HydrophobicContact CB-CD1 4.43Å; S16-L20 WeakPolarHBondContact O-CD1 3.43Å; S16-L20 PolarHBondContact O-N 2.95Å; S16-L20 VanDerWaalsContact O-N 3.07Å; E17-L20 PolarHBondContact O-N 2.68Å; D18-L20 VanDerWaalsContact C-N 3.33Å; D18-L20 PolarHBondContact O-N 2.99Å; L20-F23 PolarHBondContact O-N 3.41Å; L20-C24 VanDerWaalsContact O-CB 3.24Å; L20-C24 WeakPolarHBondContact O-CB 3.16Å; L20-C24 PolarHBondContact O-N 3.47Å; L20-V42 HydrophobicContact CD1-CG2 4.18Å; L20-V42 HydrophobicContact CD2-CG2 4.49Å; L20-V42 HydrophobicContact CG-CG2 4.16Å
21K97.8Very high98Very high124 Ų12451 Ų5154%0.53930%0.301SS..Hα-helixtrans-64-46.8179-73.4175.2-176.8166.20111.8E17 D18 F19 C24 S25E17-K21 WeakPolarHBondContact O-CG 3.44Å; E17-K21 PolarHBondContact O-N 3.42Å; E17-K21 WeakPolarHBondContact OE1-CE 3.37Å; E17-K21 IonicContact OE1-NZ 2.66Å; E17-K21 PolarHBondContact OE1-NZ 2.65Å; D18-K21 PolarHBondContact O-N 2.81Å; F19-K21 VanDerWaalsContact C-N 3.35Å; F19-K21 PolarHBondContact O-N 2.87Å; K21-C24 WeakPolarHBondContact O-CB 3.24Å; K21-C24 PolarHBondContact O-N 2.81Å; K21-S25 PolarHBondContact O-N 3.11Å
22R98.4Very high98Very high98 Ų9851 Ų5137%0.3731%0.313SS..Hα-helixtrans-65.5-40.7178.3-70.6173.556.4-151.8-13.5111.7D18 F19 S25 V26 F84 E88D18-R22 WeakPolarHBondContact O-CB 3.24Å; D18-R22 WeakPolarHBondContact O-CG 3.22Å; D18-R22 PolarHBondContact O-N 3.38Å; D18-R22 WeakPolarHBondContact OD2-CD 3.33Å; D18-R22 IonicContact OD2-NH1 2.68Å; F19-R22 PolarHBondContact O-N 2.95Å; R22-S25 PolarHBondContact O-N 3.31Å; R22-V26 WeakPolarHBondContact O-CG2 3.42Å; R22-V26 PolarHBondContact O-N 2.95Å; R22-F84 HydrophobicContact CB-CE2 3.95Å; R22-F84 HydrophobicContact CB-CZ 4.06Å; R22-E88 IonicContact CZ-OE1 3.38Å; R22-E88 VanDerWaalsContact CZ-OE1 3.32Å; R22-E88 IonicContact CZ-OE2 3.32Å; R22-E88 IonicContact NH1-OE1 3.74Å; R22-E88 PolarHBondContact NH1-OE1 3.29Å; R22-E88 IonicContact NH1-OE2 3.42Å; R22-E88 PolarHBondContact NH1-OE2 3.44Å; R22-E88 VanDerWaalsContact NH2-CD 3.26Å; R22-E88 IonicContact NH2-OE1 3.4Å; R22-E88 PolarHBondContact NH2-OE1 2.84Å; R22-E88 IonicContact NH2-OE2 2.64Å; R22-E88 PolarHBondContact NH2-OE2 3.4Å
23F98.3Very high97.9Very high0 Ų050.4 Ų50.40%030%0.298CS..Hα-helixtrans-66.5-40177.4-173.6-147.4000111.8V4 L6 F19 L20 T27 M40 V60 I81 F84 L85V4-F23 HydrophobicContact CG1-CE1 3.93Å; V4-F23 HydrophobicContact CG1-CZ 3.92Å; L6-F23 HydrophobicContact CB-CE1 4.22Å; L6-F23 HydrophobicContact CD1-CD1 4.13Å; L6-F23 HydrophobicContact CD1-CE1 3.62Å; L6-F23 HydrophobicContact CD1-CZ 4.23Å; F19-F23 HydrophobicContact CE1-CB 4.16Å; F19-F23 HydrophobicContact CE1-CD1 4.02Å; F19-F23 HydrophobicContact CE1-CG 4.34Å; F19-F23 HydrophobicContact CZ-CB 4.4Å; F19-F23 HydrophobicContact CZ-CD1 4.31Å; F19-F23 HydrophobicContact CZ-CG 4.4Å; F19-F23 WeakPolarHBondContact O-CB 3.3Å; F19-F23 PolarHBondContact O-N 2.97Å; L20-F23 PolarHBondContact O-N 3.41Å; F23-T27 WeakPolarHBondContact CD2-OG1 3.36Å; F23-T27 WeakPolarHBondContact CE2-OG1 3.49Å; F23-T27 WeakPolarHBondContact O-CB 3.44Å; F23-T27 PolarHBondContact O-N 3.41Å; F23-T27 PolarHBondContact O-OG1 3.31Å; F23-M40 HydrophobicContact CB-CE 4.13Å; F23-M40 HydrophobicContact CB-SD 4.04Å; F23-M40 HydrophobicContact CD1-CE 3.29Å; F23-M40 HydrophobicContact CD1-SD 3.39Å; F23-M40 WeakPolarHBondContact CD1-SD 3.39Å; F23-M40 HydrophobicContact CD2-CE 4.35Å; F23-M40 HydrophobicContact CE1-CE 3.62Å; F23-M40 HydrophobicContact CE1-SD 4.09Å; F23-M40 HydrophobicContact CG-CE 3.68Å; F23-M40 HydrophobicContact CG-SD 3.99Å; F23-M40 HydrophobicContact CZ-CE 4.27Å; F23-V60 HydrophobicContact CZ-CG1 4.27Å; F23-I81 HydrophobicContact CE2-CG2 4Å; F23-I81 HydrophobicContact CZ-CG2 4.4Å; F23-F84 HydrophobicContact CB-CD1 4.41Å; F23-F84 HydrophobicContact CB-CE1 3.55Å; F23-F84 HydrophobicContact CB-CZ 3.91Å; F23-F84 AromaticContact CD2-CD1 3.65Å; F23-F84 HydrophobicContact CD2-CD1 3.65Å; F23-F84 AromaticContact CD2-CE1 3.63Å; F23-F84 HydrophobicContact CD2-CE1 3.63Å; F23-F84 HydrophobicContact CE2-CD1 4.39Å; F23-F84 HydrophobicContact CG-CD1 4.31Å; F23-F84 AromaticContact CG-CE1 3.81Å; F23-F84 HydrophobicContact CG-CE1 3.81Å; F23-L85 HydrophobicContact CD2-CD2 4.41Å; F23-L85 HydrophobicContact CE2-CD1 4.46Å; F23-L85 HydrophobicContact CE2-CD2 4.2Å; F23-L85 HydrophobicContact CE2-CG 4.37Å; F23-L85 HydrophobicContact CZ-CD1 4.42Å; F23-L85 HydrophobicContact CZ-CD2 4.31Å
24C98.3Very high97.9Very high23 Ų2348.7 Ų48.716%0.15529%0.285CS..Hα-helixtrans-57.7-50.2171.7-177.90000110.8L20 K21 T27 A28 M38 M40L20-C24 VanDerWaalsContact O-CB 3.24Å; L20-C24 WeakPolarHBondContact O-CB 3.16Å; L20-C24 PolarHBondContact O-N 3.47Å; K21-C24 WeakPolarHBondContact O-CB 3.24Å; K21-C24 PolarHBondContact O-N 2.81Å; C24-T27 PolarHBondContact O-N 3.26Å; C24-A28 WeakPolarHBondContact O-CB 3.1Å; C24-A28 PolarHBondContact O-N 3.34Å; C24-M38 WeakPolarHBondContact SG-CB 3.31Å; C24-M40 HydrophobicContact CB-CE 4.3Å; C24-M40 HydrophobicContact CB-SD 4.42Å
25S98.3Very high97.9Very high48 Ų4851.6 Ų51.634%0.33629%0.293SS..Hα-helixtrans-60.7-48.2-179.3-167.10000112.7K21 R22 T27 A28 A29 E35K21-S25 PolarHBondContact O-N 3.11Å; R22-S25 PolarHBondContact O-N 3.31Å; S25-T27 PolarHBondContact O-N 3.44Å; S25-A28 PolarHBondContact O-N 3.13Å; S25-A29 WeakPolarHBondContact O-CB 3.31Å; S25-A29 PolarHBondContact O-N 2.79Å; S25-E35 VanDerWaalsContact CA-OE1 3.3Å; S25-E35 WeakPolarHBondContact CA-OE1 3.4Å; S25-E35 WeakPolarHBondContact CB-OE1 3.46Å; S25-E35 PolarHBondContact OG-OE1 3.42Å
26V98.4Very high97.7Very high42 Ų4256.5 Ų56.526%0.25532%0.321SS..Hα-helixtrans-60.9-45.2176.9169.50000111.2R22 A29 A30 F84R22-V26 WeakPolarHBondContact O-CG2 3.42Å; R22-V26 PolarHBondContact O-N 2.95Å; V26-A29 PolarHBondContact O-N 2.98Å; V26-A30 VanDerWaalsContact O-CB 3.31Å; V26-A30 WeakPolarHBondContact O-CB 3.35Å; V26-A30 PolarHBondContact O-N 2.86Å; V26-F84 HydrophobicContact CB-CB 4.5Å; V26-F84 HydrophobicContact CB-CD2 4.44Å; V26-F84 HydrophobicContact CB-CG 4.39Å; V26-F84 HydrophobicContact CG1-CB 3.88Å; V26-F84 HydrophobicContact CG1-CG 4.29Å; V26-F84 HydrophobicContact CG2-CB 4.39Å; V26-F84 HydrophobicContact CG2-CD2 3.75Å; V26-F84 HydrophobicContact CG2-CE2 4.31Å; V26-F84 HydrophobicContact CG2-CG 4.16Å
27T98.3Very high97.6Very high0 Ų058.4 Ų58.40%032%0.318CS..Hα-helixtrans-70-37.2-178.5-50.90000111.7V4 F23 C24 S25 A30 L31 M38 I81V4-T27 HydrophobicContact CG2-CG2 3.78Å; F23-T27 WeakPolarHBondContact CD2-OG1 3.36Å; F23-T27 WeakPolarHBondContact CE2-OG1 3.49Å; F23-T27 WeakPolarHBondContact O-CB 3.44Å; F23-T27 PolarHBondContact O-N 3.41Å; F23-T27 PolarHBondContact O-OG1 3.31Å; C24-T27 PolarHBondContact O-N 3.26Å; S25-T27 PolarHBondContact O-N 3.44Å; T27-A30 PolarHBondContact O-N 2.88Å; T27-L31 HydrophobicContact CG2-CD1 3.86Å; T27-L31 HydrophobicContact CG2-CG 4.23Å; T27-L31 WeakPolarHBondContact O-CB 3.42Å; T27-L31 VanDerWaalsContact O-CG 3.25Å; T27-L31 WeakPolarHBondContact O-CG 3.32Å; T27-L31 PolarHBondContact O-N 3.28Å; T27-M38 HydrophobicContact CG2-CE 3.82Å; T27-I81 HydrophobicContact CG2-CD1 3.91Å; T27-I81 HydrophobicContact CG2-CG1 4.26Å
28A98.5Very high97.7Very high3 Ų353 Ų533%0.02529%0.293CS..Hα-helixtrans-60.9-49174.300000111.3C24 S25 A30 L31 G32 K33 E35 M38C24-A28 WeakPolarHBondContact O-CB 3.1Å; C24-A28 PolarHBondContact O-N 3.34Å; S25-A28 PolarHBondContact O-N 3.13Å; A28-A30 VanDerWaalsContact C-N 3.31Å; A28-A30 PolarHBondContact O-N 2.97Å; A28-L31 PolarHBondContact O-N 2.9Å; A28-G32 PolarHBondContact O-N 2.69Å; A28-K33 CarbonylContact C-O 3.53Å; A28-K33 WeakPolarHBondContact CB-O 3.25Å; A28-K33 PolarHBondContact O-N 2.93Å; A28-E35 HydrophobicContact CB-CG 3.73Å; A28-M38 HydrophobicContact CB-CE 4.23Å; A28-M38 HydrophobicContact CB-CG 3.86Å; A28-M38 HydrophobicContact CB-SD 3.91Å
29A98.4Very high97.7Very high70 Ų7052.1 Ų52.158%0.57929%0.289SS*.Hα-helixtrans-64.5-34.4175.800000112.5S25 V26S25-A29 WeakPolarHBondContact O-CB 3.31Å; S25-A29 PolarHBondContact O-N 2.79Å; V26-A29 PolarHBondContact O-N 2.98Å
30A98.2Very high97.6Very high5 Ų553.9 Ų53.94%0.04130%0.297CS..Hα-helixtrans-64.5-48.9174.600000111.3V26 T27 A28 G32 H77 K80 I81V26-A30 VanDerWaalsContact O-CB 3.31Å; V26-A30 WeakPolarHBondContact O-CB 3.35Å; V26-A30 PolarHBondContact O-N 2.86Å; T27-A30 PolarHBondContact O-N 2.88Å; A28-A30 VanDerWaalsContact C-N 3.31Å; A28-A30 PolarHBondContact O-N 2.97Å; A30-G32 VanDerWaalsContact C-N 3.32Å; A30-G32 PolarHBondContact O-N 3.42Å; A30-H77 PolarHBondContact O-CE1 3.03Å; A30-H77 PolarHBondContact O-ND1 3.2Å; A30-K80 HydrophobicContact CB-CB 3.9Å; A30-K80 HydrophobicContact CB-CD 3.75Å; A30-K80 HydrophobicContact CB-CG 4.48Å; A30-I81 HydrophobicContact CB-CG1 4.31Å
31L98.1Very high97.7Very high4 Ų454.4 Ų54.42%0.02130%0.303CS..Hα-helixtrans-80-8-176.6-63.7177.5000114.2P2 T27 A28 K33 M38 V62 V67 T68 H77P2-L31 HydrophobicContact CB-CD1 3.69Å; P2-L31 HydrophobicContact CG-CD1 3.83Å; T27-L31 HydrophobicContact CG2-CD1 3.86Å; T27-L31 HydrophobicContact CG2-CG 4.23Å; T27-L31 WeakPolarHBondContact O-CB 3.42Å; T27-L31 VanDerWaalsContact O-CG 3.25Å; T27-L31 WeakPolarHBondContact O-CG 3.32Å; T27-L31 PolarHBondContact O-N 3.28Å; A28-L31 PolarHBondContact O-N 2.9Å; L31-K33 VanDerWaalsContact C-N 3.27Å; L31-K33 HydrophobicContact CB-CB 4.43Å; L31-K33 HydrophobicContact CB-CG 3.98Å; L31-K33 PolarHBondContact O-N 3.37Å; L31-M38 HydrophobicContact CD1-CE 4.27Å; L31-V62 HydrophobicContact CD1-CG1 3.93Å; L31-V62 HydrophobicContact CD2-CG1 4.04Å; L31-V67 HydrophobicContact CB-CG2 4.32Å; L31-V67 HydrophobicContact CD2-CG2 4.18Å; L31-T68 HydrophobicContact CD2-CG2 4.28Å; L31-H77 HydrophobicContact CD2-CB 4.4Å
32G97.9Very high97.7Very high68 Ų6849.7 Ų49.770%0.70128%0.284SS*.THydrogen-bonded Turntrans61.635.8-172.900000112.5A28 A30A28-G32 PolarHBondContact O-N 2.69Å; A30-G32 VanDerWaalsContact C-N 3.32Å; A30-G32 PolarHBondContact O-N 3.42Å
33K97.4Very high97.7Very high53 Ų5348.9 Ų48.923%0.2328%0.284CS..  trans-116.1147.4179.5-62.6-66.4-171.3-172.30109.5P2 A28 L31 M38 I65P2-K33 HydrophobicContact CG-CB 3.88Å; P2-K33 HydrophobicContact CG-CG 3.67Å; A28-K33 CarbonylContact C-O 3.53Å; A28-K33 WeakPolarHBondContact CB-O 3.25Å; A28-K33 PolarHBondContact O-N 2.93Å; L31-K33 VanDerWaalsContact C-N 3.27Å; L31-K33 HydrophobicContact CB-CB 4.43Å; L31-K33 HydrophobicContact CB-CG 3.98Å; L31-K33 PolarHBondContact O-N 3.37Å; K33-M38 HydrophobicContact CB-SD 4.26Å; K33-I65 WeakPolarHBondContact CE-O 3.48Å; K33-I65 PolarHBondContact NZ-O 3.01Å
34P96.9Very high97.7Very high71 Ų7151 Ų5146%0.46130%0.298SS..  trans-72144.5178.232.4-36.9000110.8D36 R37P34-D36 VanDerWaalsContact C-N 3.26Å; P34-D36 VanDerWaalsContact CB-OD1 3.31Å; P34-D36 WeakPolarHBondContact CB-OD1 3.29Å; P34-D36 WeakPolarHBondContact CG-OD1 3.38Å; P34-D36 PolarHBondContact O-N 2.93Å; P34-R37 HydrophobicContact CG-CB 4.01Å; P34-R37 HydrophobicContact CG-CG 3.54Å; P34-R37 PolarHBondContact O-N 3Å
35E96.3Very high97.7Very high106 Ų10652.4 Ų52.450%0.49532%0.317SS..G310 helixtrans-59.2-35.5-175.7-69.5-174.6-176.100112.7S25 A28 R37 M38S25-E35 VanDerWaalsContact CA-OE1 3.3Å; S25-E35 WeakPolarHBondContact CA-OE1 3.4Å; S25-E35 WeakPolarHBondContact CB-OE1 3.46Å; S25-E35 PolarHBondContact OG-OE1 3.42Å; A28-E35 HydrophobicContact CB-CG 3.73Å; E35-R37 PolarHBondContact O-N 3.03Å; E35-M38 VanDerWaalsContact O-CB 3.32Å; E35-M38 WeakPolarHBondContact O-CB 3.48Å; E35-M38 WeakPolarHBondContact O-CG 3.39Å; E35-M38 PolarHBondContact O-N 2.96Å
36D95.4Very high97.7Very high123 Ų12352.8 Ų52.866%0.65832%0.315SS*.G310 helixtrans-67.5-6177.977.3-32.1000114.1P34P34-D36 VanDerWaalsContact C-N 3.26Å; P34-D36 VanDerWaalsContact CB-OD1 3.31Å; P34-D36 WeakPolarHBondContact CB-OD1 3.29Å; P34-D36 WeakPolarHBondContact CG-OD1 3.38Å; P34-D36 PolarHBondContact O-N 2.93Å
37R95.3Very high97.7Very high102 Ų10257.1 Ų57.139%0.38534%0.344SS..G310 helixtrans-107.8-1174.8-62-67178.7137.52.2113.3M1 P2 P34 E35 N39M1-R37 HydrophobicContact SD-CB 4.21Å; M1-R37 HydrophobicContact SD-CG 4.48Å; P2-R37 VanDerWaalsContact CD-O 3.27Å; P2-R37 WeakPolarHBondContact CD-O 3.35Å; P34-R37 HydrophobicContact CG-CB 4.01Å; P34-R37 HydrophobicContact CG-CG 3.54Å; P34-R37 PolarHBondContact O-N 3Å; E35-R37 PolarHBondContact O-N 3.03Å; R37-N39 PolarHBondContact O-ND2 3.47Å
38M97.9Very high97.7Very high21 Ų2158.3 Ų58.310%0.10335%0.35CS..  trans-79.5141.5179.2-59.5-62.7-70.900110.7P2 V4 C24 T27 A28 L31 K33 E35P2-M38 HydrophobicContact CB-CE 4.06Å; P2-M38 HydrophobicContact CB-SD 3.82Å; P2-M38 HydrophobicContact CG-CE 4.33Å; P2-M38 HydrophobicContact CG-SD 3.52Å; P2-M38 VanDerWaalsContact CG-SD 3.52Å; V4-M38 HydrophobicContact CG2-CE 4.13Å; C24-M38 WeakPolarHBondContact SG-CB 3.31Å; T27-M38 HydrophobicContact CG2-CE 3.82Å; A28-M38 HydrophobicContact CB-CE 4.23Å; A28-M38 HydrophobicContact CB-CG 3.86Å; A28-M38 HydrophobicContact CB-SD 3.91Å; L31-M38 HydrophobicContact CD1-CE 4.27Å; K33-M38 HydrophobicContact CB-SD 4.26Å; E35-M38 VanDerWaalsContact O-CB 3.32Å; E35-M38 WeakPolarHBondContact O-CB 3.48Å; E35-M38 WeakPolarHBondContact O-CG 3.39Å; E35-M38 PolarHBondContact O-N 2.96Å
39N97.8Very high97.7Very high71 Ų7163.4 Ų63.438%0.3838%0.376SS..EExtended strand (participates in β ladder)trans-123.5128.7169.5-50.3-88000106.9P2 F3 V4 R37P2-N39 PolarHBondContact O-N 3.37Å; P2-N39 PolarHBondContact O-ND2 3.44Å; F3-N39 HydrophobicContact CD1-CB 3.87Å; F3-N39 HydrophobicContact CE1-CB 4.26Å; F3-N39 HydrophobicContact CG-CB 4.49Å; V4-N39 PolarHBondContact N-O 2.8Å; R37-N39 PolarHBondContact O-ND2 3.47Å
40M96.9Very high97.6Very high41 Ų4160.7 Ų60.720%0.20235%0.352CS..EExtended strand (participates in β ladder)trans-134.9134-175.3-175.1166.4-76.800110.7V4 F23 C24V4-M40 HydrophobicContact CB-CE 4.06Å; V4-M40 HydrophobicContact CG1-CE 3.98Å; V4-M40 HydrophobicContact CG2-CE 4.47Å; V4-M40 VanDerWaalsContact O-CA 3.31Å; V4-M40 WeakPolarHBondContact O-CA 3.49Å; F23-M40 HydrophobicContact CB-CE 4.13Å; F23-M40 HydrophobicContact CB-SD 4.04Å; F23-M40 HydrophobicContact CD1-CE 3.29Å; F23-M40 HydrophobicContact CD1-SD 3.39Å; F23-M40 WeakPolarHBondContact CD1-SD 3.39Å; F23-M40 HydrophobicContact CD2-CE 4.35Å; F23-M40 HydrophobicContact CE1-CE 3.62Å; F23-M40 HydrophobicContact CE1-SD 4.09Å; F23-M40 HydrophobicContact CG-CE 3.68Å; F23-M40 HydrophobicContact CG-SD 3.99Å; F23-M40 HydrophobicContact CZ-CE 4.27Å; C24-M40 HydrophobicContact CB-CE 4.3Å; C24-M40 HydrophobicContact CB-SD 4.42Å
41V98.1Very high97.5Very high69 Ų6964.4 Ų64.442%0.41839%0.391SS..EExtended strand (participates in β ladder)trans-132.8139173.9-176.70000108.7V4 V5 L6 H43V4-V41 PolarHBondContact O-N 3.3Å; V5-V41 WeakPolarHBondContact CA-O 3.19Å; L6-V41 PolarHBondContact N-O 2.97Å; V41-H43 VanDerWaalsContact CG1-CE1 3.47Å; V41-H43 WeakPolarHBondContact CG1-CE1 3.42Å; V41-H43 WeakPolarHBondContact CG1-NE2 3.39Å
42V98.4Very high97.4Very high26 Ų2667.3 Ų67.316%0.15842%0.422CS..EExtended strand (participates in β ladder)trans-120.2127.2174.8-179.30000109L6 F15 L20 P44L6-V42 HydrophobicContact CB-CG2 4.26Å; L6-V42 HydrophobicContact CD2-CG1 3.88Å; L6-V42 CarbonylContact O-C 3.49Å; L6-V42 WeakPolarHBondContact O-CA 3.17Å; F15-V42 HydrophobicContact CB-CG1 3.97Å; F15-V42 HydrophobicContact CD1-CG1 3.82Å; F15-V42 HydrophobicContact CD2-CG1 3.92Å; F15-V42 HydrophobicContact CE1-CG1 4.26Å; F15-V42 HydrophobicContact CE2-CG1 4.34Å; F15-V42 HydrophobicContact CG-CG1 3.62Å; F15-V42 HydrophobicContact CZ-CG1 4.49Å; L20-V42 HydrophobicContact CD1-CG2 4.18Å; L20-V42 HydrophobicContact CD2-CG2 4.49Å; L20-V42 HydrophobicContact CG-CG2 4.16Å; V42-P44 WeakPolarHBondContact O-CD 3.43Å
43H98.6Very high97.4Very high80 Ų8066.4 Ų66.437%0.3740%0.404SS..EExtended strand (participates in β ladder)trans-11293.4174.4-58.5-70.6000109.3L6 E7 S8 V41 L46L6-H43 PolarHBondContact O-N 3.1Å; E7-H43 HydrophobicContact CG-CB 4.21Å; S8-H43 PolarHBondContact N-O 2.78Å; V41-H43 VanDerWaalsContact CG1-CE1 3.47Å; V41-H43 WeakPolarHBondContact CG1-CE1 3.42Å; V41-H43 WeakPolarHBondContact CG1-NE2 3.39Å; H43-L46 HydrophobicContact CB-CD1 3.78Å; H43-L46 HydrophobicContact CB-CG 4.32Å
44P98.5Very high97.4Very high44 Ų4468 Ų6829%0.28642%0.422SS..  trans-85.3165.8178.535.2-35.5000112.4S8 L10 A12 F15 V42 L46S8-P44 CarbonylContact O-C 3.54Å; L10-P44 WeakPolarHBondContact O-CB 3.32Å; A12-P44 HydrophobicContact CB-CB 4.09Å; A12-P44 HydrophobicContact CB-CG 3.64Å; F15-P44 HydrophobicContact CD2-CB 3.72Å; F15-P44 HydrophobicContact CE2-CB 3.79Å; V42-P44 WeakPolarHBondContact O-CD 3.43Å; P44-L46 VanDerWaalsContact C-N 3.3Å; P44-L46 PolarHBondContact O-N 2.92Å
45G98.3Very high97.4Very high53 Ų5366.6 Ų66.655%0.54642%0.416SS..SBendtrans69.521.6170.500000115.1S8 L10S8-G45 PolarHBondContact O-N 3.22Å; L10-G45 PolarHBondContact O-N 3.06Å
46L98.7Very high97.5Very high57 Ų5764.8 Ų64.830%0.29841%0.414SS..  trans-79.7148.3-178.4-60.5-179.6000112.2E7 S8 N9 H43 P44 M48E7-L46 HydrophobicContact CB-CD1 3.87Å; E7-L46 HydrophobicContact CG-CD1 4.03Å; S8-L46 PolarHBondContact O-N 2.75Å; N9-L46 VanDerWaalsContact CA-O 3.25Å; N9-L46 WeakPolarHBondContact CA-O 3.31Å; N9-L46 WeakPolarHBondContact CB-O 3.27Å; H43-L46 HydrophobicContact CB-CD1 3.78Å; H43-L46 HydrophobicContact CB-CG 4.32Å; P44-L46 VanDerWaalsContact C-N 3.3Å; P44-L46 PolarHBondContact O-N 2.92Å; L46-M48 HydrophobicContact CB-CG 3.81Å; L46-M48 HydrophobicContact CB-SD 4.04Å; L46-M48 HydrophobicContact CD1-SD 4.48Å; L46-M48 PolarHBondContact O-N 2.78Å
47P98.1Very high97.7Very high133 Ų13359 Ų5986%0.86438%0.382SS*.  trans-71.8108.8166.629.7-32.2000109.5
48M98.4Very high97.8Very high24 Ų2454.1 Ų54.112%0.11836%0.364CS..  trans-130.7146-174.4-62.2179.670.700112.4E7 S8 N9 L46 C54 L59E7-M48 HydrophobicContact CB-CE 4.11Å; E7-M48 HydrophobicContact CB-SD 4.37Å; S8-M48 WeakPolarHBondContact CA-SD 3.46Å; S8-M48 PolarHBondContact N-SD 3.04Å; S8-M48 VanDerWaalsContact N-SD 3.42Å; N9-M48 HydrophobicContact CB-CB 4.19Å; N9-M48 HydrophobicContact CB-CG 4.42Å; N9-M48 PolarHBondContact N-SD 3.12Å; N9-M48 VanDerWaalsContact N-SD 3.37Å; L46-M48 HydrophobicContact CB-CG 3.81Å; L46-M48 HydrophobicContact CB-SD 4.04Å; L46-M48 HydrophobicContact CD1-SD 4.48Å; L46-M48 PolarHBondContact O-N 2.78Å; M48-C54 WeakPolarHBondContact O-CA 3.4Å; M48-L59 HydrophobicContact CE-CB 3.97Å; M48-L59 HydrophobicContact CE-CD1 3.68Å; M48-L59 HydrophobicContact CE-CG 3.5Å; M48-L59 VanDerWaalsContact CE-CG 3.5Å
49L97.8Very high97.8Very high111 Ų11156 Ų5658%0.58137%0.374SS*.  trans-131.3122.5172-179.4146.5000108.5S53L49-S53 WeakPolarHBondContact CA-O 3.31Å
50V97.4Very high97.9Very high13 Ų1352.6 Ų52.68%0.07936%0.356CS..BIsolated β-bridgetrans-124.5130.1177.2173.80000107.5G52 S53 C57 L59 R95 V97V50-G52 PolarHBondContact O-N 2.86Å; V50-G52 VanDerWaalsContact O-N 3.13Å; V50-S53 PolarHBondContact N-O 3.28Å; V50-S53 PolarHBondContact O-N 3.21Å; V50-S53 VanDerWaalsContact O-O 3.11Å; V50-C57 HydrophobicContact CB-CB 4Å; V50-C57 HydrophobicContact CG2-CB 3.8Å; V50-L59 HydrophobicContact CG2-CD2 3.96Å; V50-L59 HydrophobicContact CG2-CG 4.33Å; V50-R95 PolarHBondContact O-NH1 3.2Å; V50-V97 HydrophobicContact CG1-CG2 4.04Å
51G94.6Very high98Very high83 Ų8351.9 Ų51.986%0.85636%0.355SS*.THydrogen-bonded Turntrans55.232.6179.200000114.5
52G96.1Very high98Very high65 Ų6548.6 Ų48.667%0.6734%0.335SS*.THydrogen-bonded Turntrans83.63.1-179.300000115.7V50V50-G52 PolarHBondContact O-N 2.86Å; V50-G52 VanDerWaalsContact O-N 3.13Å
53S97.3Very high98Very high48 Ų4848.4 Ų48.434%0.33634%0.335SS..BIsolated β-bridgetrans-128.9143.2-177.8168.10000112.5L49 V50 A55 R95L49-S53 WeakPolarHBondContact CA-O 3.31Å; V50-S53 PolarHBondContact N-O 3.28Å; V50-S53 PolarHBondContact O-N 3.21Å; V50-S53 VanDerWaalsContact O-O 3.11Å; S53-A55 WeakPolarHBondContact OG-CB 3.48Å; S53-A55 PolarHBondContact OG-N 3.08Å; S53-A55 VanDerWaalsContact OG-N 3.12Å; S53-R95 PolarHBondContact O-NH2 3.31Å
54C97.7Very high98Very high87 Ų8744.6 Ų44.659%0.58832%0.317SS*.  trans-92.910.6173.8-57.20000113.4N9 M48N9-C54 PolarHBondContact ND2-O 3.13Å; M48-C54 WeakPolarHBondContact O-CA 3.4Å
55A97.8Very high97.9Very high42 Ų4243.3 Ų43.335%0.34731%0.308SS..SBendtrans-56.5162.9171.600000111.2N9 S53 C57 R95N9-A55 PolarHBondContact ND2-O 3.42Å; S53-A55 WeakPolarHBondContact OG-CB 3.48Å; S53-A55 PolarHBondContact OG-N 3.08Å; S53-A55 VanDerWaalsContact OG-N 3.12Å; A55-C57 PolarHBondContact O-N 3.02Å; A55-R95 PolarHBondContact O-NH2 2.89Å
56P98.4Very high97.7Very high68 Ų6843.8 Ų43.844%0.44230%0.303SS..SBendtrans-43.6127.9176.8-33.438.8000112.7N9 L10 L91 R95N9-P56 WeakPolarHBondContact OD1-CA 3.16Å; L10-P56 HydrophobicContact CD2-CB 3.92Å; L10-P56 HydrophobicContact CD2-CG 4.41Å; P56-L91 HydrophobicContact CB-CD2 3.51Å; P56-R95 WeakPolarHBondContact O-CB 3.42Å; P56-R95 PolarHBondContact O-NE 3.05Å
57C98.6Very high97.6Very high0 Ų042.1 Ų42.10%030%0.295CS..  trans-155.2163.8-176.363.50000112.9S8 N9 V50 A55 R95S8-C57 WeakPolarHBondContact CB-O 3.3Å; S8-C57 PolarHBondContact OG-O 3.13Å; N9-C57 PolarHBondContact OD1-N 2.93Å; N9-C57 PolarHBondContact OD1-O 3.27Å; V50-C57 HydrophobicContact CB-CB 4Å; V50-C57 HydrophobicContact CG2-CB 3.8Å; A55-C57 PolarHBondContact O-N 3.02Å; C57-R95 CarbonylContact C-O 3.35Å; C57-R95 VanDerWaalsContact CA-O 3.27Å; C57-R95 WeakPolarHBondContact CA-O 3.24Å; C57-R95 HydrophobicContact CB-CB 4.27Å; C57-R95 VanDerWaalsContact CB-O 3.31Å; C57-R95 WeakPolarHBondContact CB-O 3.31Å
58V98.4Very high97.6Very high0 Ų036 Ų360%026%0.255CS..EExtended strand (participates in β ladder)trans-138134.7179.51730000110.1L6 E7 V60 L85 L89 L91 R95 I96 V97L6-V58 HydrophobicContact CD1-CG1 4.01Å; L6-V58 HydrophobicContact CD2-CG1 4.08Å; L6-V58 HydrophobicContact CG-CG1 3.72Å; E7-V58 WeakPolarHBondContact O-CA 3.36Å; V58-V60 HydrophobicContact CG1-CG2 3.63Å; V58-L85 HydrophobicContact CG1-CD1 4.38Å; V58-L89 HydrophobicContact CG2-CD1 3.69Å; V58-L91 HydrophobicContact CB-CD1 4.22Å; V58-L91 HydrophobicContact CG2-CD1 3.54Å; V58-R95 PolarHBondContact N-O 2.81Å; V58-I96 HydrophobicContact CB-CG1 4.39Å; V58-I96 WeakPolarHBondContact O-CA 3.31Å; V58-V97 PolarHBondContact O-N 3.26Å; V58-V97 VanDerWaalsContact O-N 3.09Å
59L98.6Very high97.5Very high60 Ų6038.6 Ų38.631%0.31427%0.269SS..EExtended strand (participates in β ladder)trans-110134.6162.3-62.1179.7000108.4E7 M48 V50 V97E7-L59 HydrophobicContact CB-CB 4.47Å; E7-L59 PolarHBondContact N-O 3Å; E7-L59 PolarHBondContact O-N 3.19Å; M48-L59 HydrophobicContact CE-CB 3.97Å; M48-L59 HydrophobicContact CE-CD1 3.68Å; M48-L59 HydrophobicContact CE-CG 3.5Å; M48-L59 VanDerWaalsContact CE-CG 3.5Å; V50-L59 HydrophobicContact CG2-CD2 3.96Å; V50-L59 HydrophobicContact CG2-CG 4.33Å; L59-V97 WeakPolarHBondContact CA-O 3.49Å; L59-V97 HydrophobicContact CD2-CB 3.66Å; L59-V97 HydrophobicContact CD2-CG1 4.49Å; L59-V97 HydrophobicContact CD2-CG2 4.13Å
60V98.6Very high97.5Very high1 Ų135.5 Ų35.51%0.00626%0.255CS..EExtended strand (participates in β ladder)trans-122.5128.1175.9-170.70000109.6V4 V5 L6 F23 V58 V62 L85 V97 I98 Q99V4-V60 HydrophobicContact CG1-CG1 3.94Å; V5-V60 CarbonylContact O-C 3.52Å; V5-V60 WeakPolarHBondContact O-CA 3.45Å; L6-V60 HydrophobicContact CG-CG2 4.49Å; F23-V60 HydrophobicContact CZ-CG1 4.27Å; V58-V60 HydrophobicContact CG1-CG2 3.63Å; V60-V62 HydrophobicContact CG1-CG2 3.81Å; V60-L85 HydrophobicContact CG2-CD1 3.62Å; V60-V97 PolarHBondContact N-O 2.86Å; V60-I98 HydrophobicContact CB-CG1 4.25Å; V60-I98 HydrophobicContact CB-CG2 4.28Å; V60-I98 CarbonylContact O-C 3.5Å; V60-I98 VanDerWaalsContact O-CA 3.32Å; V60-I98 WeakPolarHBondContact O-CA 3.36Å; V60-Q99 PolarHBondContact O-N 3.42Å
61S98.7Very high97.6Very high26 Ų2638.3 Ų38.318%0.18228%0.279CS..EExtended strand (participates in β ladder)trans-105.7122.9168-65.70000109.1V4 V5 Q99V4-S61 WeakPolarHBondContact CA-O 3.34Å; V5-S61 PolarHBondContact N-O 2.66Å; V5-S61 PolarHBondContact O-N 3.23Å; S61-Q99 WeakPolarHBondContact CA-O 3.33Å
62V98.7Very high97.7Very high0 Ų040.5 Ų40.50%027%0.268CS..EExtended strand (participates in β ladder)trans-116.6104.5179.1-175.70000108.6L31 V60 T68 I81 I98 Q99 F100 L101L31-V62 HydrophobicContact CD1-CG1 3.93Å; L31-V62 HydrophobicContact CD2-CG1 4.04Å; V60-V62 HydrophobicContact CG1-CG2 3.81Å; V62-T68 HydrophobicContact CG1-CG2 4.2Å; V62-I81 HydrophobicContact CG2-CD1 4.12Å; V62-I98 HydrophobicContact CG2-CG2 3.92Å; V62-Q99 PolarHBondContact N-O 3.24Å; V62-F100 HydrophobicContact CB-CD1 3.8Å; V62-F100 HydrophobicContact CB-CE1 4.04Å; V62-F100 HydrophobicContact CG1-CD1 4.12Å; V62-F100 HydrophobicContact CG1-CE1 4.27Å; V62-F100 HydrophobicContact CG2-CD1 4.39Å; V62-F100 HydrophobicContact CG2-CE1 4.17Å; V62-F100 WeakPolarHBondContact O-CA 3.39Å; V62-L101 PolarHBondContact O-N 3.1Å
63S98.6Very high97.8Very high21 Ų2140.8 Ų40.815%0.14725%0.25CS..EExtended strand (participates in β ladder)trans-108.4122.5178.5-45.50000110.5P2 F3 L101P2-S63 CarbonylContact C-O 3.6Å; P2-S63 VanDerWaalsContact CA-O 3.26Å; P2-S63 WeakPolarHBondContact CA-O 3.26Å; F3-S63 PolarHBondContact N-O 3.49Å; F3-S63 PolarHBondContact O-N 3.04Å; S63-L101 WeakPolarHBondContact CA-O 3.34Å; S63-L101 WeakPolarHBondContact OG-CD1 3.47Å
64A98.1Very high97.9Very high0 Ų039.9 Ų39.90%024%0.242CC..EExtended strand (participates in β ladder)trans-150.7159.8-178.100000112.8P2 V67 T68 L101 E102 L103P2-A64 HydrophobicContact CB-CB 4.16Å; P2-A64 HydrophobicContact CG-CB 4.26Å; A64-V67 HydrophobicContact CB-CG2 3.47Å; A64-V67 VanDerWaalsContact CB-CG2 3.47Å; A64-T68 HydrophobicContact CB-CG2 4.11Å; A64-T68 PolarHBondContact N-OG1 3.04Å; A64-T68 PolarHBondContact O-OG1 2.88Å; A64-T68 VanDerWaalsContact O-OG1 3.04Å; A64-L101 PolarHBondContact N-O 3.06Å; A64-L101 VanDerWaalsContact N-O 3.16Å; A64-E102 VanDerWaalsContact O-OE2 3.06Å; A64-L103 PolarHBondContact O-N 2.99Å
65I97.5Very high97.9Very high18 Ų1843.5 Ų43.59%0.09225%0.248CC..EExtended strand (participates in β ladder)trans-88.4121.7176.6-58.5165.8000110M1 K33 V67 L103 P105 V108 M115M1-I65 HydrophobicContact CB-CD1 4.37Å; K33-I65 WeakPolarHBondContact CE-O 3.48Å; K33-I65 PolarHBondContact NZ-O 3.01Å; I65-V67 PolarHBondContact O-N 2.84Å; I65-L103 WeakPolarHBondContact CA-O 3.27Å; I65-L103 HydrophobicContact CG1-CB 3.85Å; I65-P105 HydrophobicContact CG2-CG 4.03Å; I65-V108 HydrophobicContact CD1-CB 4.35Å; I65-V108 HydrophobicContact CD1-CG2 3.98Å; I65-V108 HydrophobicContact CG1-CG2 4.35Å; I65-M115 HydrophobicContact CD1-CB 4.28Å; I65-M115 HydrophobicContact CD1-CG 4.35Å
66S93.9Very high98Very high62 Ų6247.3 Ų47.343%0.43426%0.258SS..SBendtrans63.713.5170.8-45.50000116.7K73 E102S66-K73 PolarHBondContact O-NZ 2.88Å; S66-E102 WeakPolarHBondContact CA-OE1 3.46Å; S66-E102 PolarHBondContact N-OE1 3.26Å; S66-E102 PolarHBondContact N-OE2 2.89Å
67V96.9Very high98Very high22 Ų2244.6 Ų44.613%0.13324%0.24CC..SBendtrans-125.8-2.7-179-61.90000112.7L31 A64 I65 H77L31-V67 HydrophobicContact CB-CG2 4.32Å; L31-V67 HydrophobicContact CD2-CG2 4.18Å; A64-V67 HydrophobicContact CB-CG2 3.47Å; A64-V67 VanDerWaalsContact CB-CG2 3.47Å; I65-V67 PolarHBondContact O-N 2.84Å; V67-H77 PolarHBondContact O-CD2 2.95Å; V67-H77 VanDerWaalsContact O-CD2 3.24Å; V67-H77 PolarHBondContact O-NE2 2.89Å
68T96.8Very high98Very high5 Ų546.4 Ų46.43%0.03125%0.252CS..SBendtrans-12016.5179.341.80000112.5L31 V62 A64 N74 F100 L101 E102L31-T68 HydrophobicContact CD2-CG2 4.28Å; V62-T68 HydrophobicContact CG1-CG2 4.2Å; A64-T68 HydrophobicContact CB-CG2 4.11Å; A64-T68 PolarHBondContact N-OG1 3.04Å; A64-T68 PolarHBondContact O-OG1 2.88Å; A64-T68 VanDerWaalsContact O-OG1 3.04Å; T68-N74 VanDerWaalsContact CA-OD1 3.27Å; T68-N74 WeakPolarHBondContact CA-OD1 3.31Å; T68-N74 PolarHBondContact O-ND2 3.03Å; T68-F100 HydrophobicContact CG2-CB 4.26Å; T68-F100 HydrophobicContact CG2-CD1 3.77Å; T68-F100 HydrophobicContact CG2-CG 4.47Å; T68-L101 PolarHBondContact OG1-O 3.04Å; T68-E102 PolarHBondContact N-OE2 3.33Å; T68-E102 VanDerWaalsContact N-OE2 3.13Å; T68-E102 WeakPolarHBondContact OG1-CA 3.27Å; T68-E102 PolarHBondContact OG1-OE2 3.13Å
69D96.9Very high98Very high78 Ų7849.7 Ų49.742%0.41728%0.279SS..SBendtrans-89.4-12.5-16956.8-34.8000114.8K73 E102D69-K73 VanDerWaalsContact CG-NZ 3.33Å; D69-K73 VanDerWaalsContact OD1-CD 3.26Å; D69-K73 WeakPolarHBondContact OD1-CD 3.36Å; D69-K73 WeakPolarHBondContact OD1-CE 3.33Å; D69-K73 IonicContact OD1-NZ 2.68Å; D69-K73 PolarHBondContact OD1-NZ 3.41Å; D69-K73 IonicContact OD2-NZ 3.14Å; D69-K73 PolarHBondContact OD2-NZ 2.94Å; D69-K73 VanDerWaalsContact OD2-NZ 3.14Å; D69-E102 HydrophobicContact CB-CB 4.38Å; D69-E102 HydrophobicContact CB-CG 3.84Å; D69-E102 PolarHBondContact N-OE2 3.3Å
70T98.1Very high98Very high47 Ų4751.9 Ų51.929%0.28829%0.286SS..SBendtrans-134.5155.8-178.180.20000113.2E72 K73 N74T70-E72 VanDerWaalsContact C-N 3.33Å; T70-E72 PolarHBondContact O-N 3.47Å; T70-K73 WeakPolarHBondContact OG1-CG 3.25Å; T70-K73 PolarHBondContact OG1-N 3.45Å; T70-N74 VanDerWaalsContact O-CB 3.31Å; T70-N74 WeakPolarHBondContact O-CB 3.4Å; T70-N74 PolarHBondContact O-N 2.89Å; T70-N74 VanDerWaalsContact O-N 3.08Å; T70-N74 PolarHBondContact O-ND2 2.99Å
71A98.3Very high97.9Very high71 Ų7151.8 Ų51.859%0.58729%0.286SS*.Hα-helixtrans-64-38.2177.900000112N74 K75A71-N74 PolarHBondContact O-N 3.09Å; A71-K75 VanDerWaalsContact O-CB 3.27Å; A71-K75 WeakPolarHBondContact O-CB 3.4Å; A71-K75 PolarHBondContact O-N 3.03Å
72E98.4Very high97.9Very high130 Ų13052.8 Ų52.861%0.60729%0.287SS*.Hα-helixtrans-65.2-47.8-178.8-65.469.3-151.800111.4T70 K75 E76T70-E72 VanDerWaalsContact C-N 3.33Å; T70-E72 PolarHBondContact O-N 3.47Å; E72-K75 WeakPolarHBondContact O-CB 3.48Å; E72-K75 PolarHBondContact O-N 3.13Å; E72-E76 PolarHBondContact O-N 2.73Å
73K98.3Very high97.9Very high71 Ų7154.1 Ų54.131%0.30930%0.301SS..Hα-helixtrans-61.3-49.7175.4-69.8175.9-174.2171.60110.6S66 D69 T70 K75 E76 H77S66-K73 PolarHBondContact O-NZ 2.88Å; D69-K73 VanDerWaalsContact CG-NZ 3.33Å; D69-K73 VanDerWaalsContact OD1-CD 3.26Å; D69-K73 WeakPolarHBondContact OD1-CD 3.36Å; D69-K73 WeakPolarHBondContact OD1-CE 3.33Å; D69-K73 IonicContact OD1-NZ 2.68Å; D69-K73 PolarHBondContact OD1-NZ 3.41Å; D69-K73 IonicContact OD2-NZ 3.14Å; D69-K73 PolarHBondContact OD2-NZ 2.94Å; D69-K73 VanDerWaalsContact OD2-NZ 3.14Å; T70-K73 WeakPolarHBondContact OG1-CG 3.25Å; T70-K73 PolarHBondContact OG1-N 3.45Å; K73-K75 VanDerWaalsContact C-N 3.28Å; K73-K75 PolarHBondContact O-N 3.33Å; K73-E76 PolarHBondContact O-N 2.93Å; K73-E76 VanDerWaalsContact O-N 3.09Å; K73-H77 PolarHBondContact O-CD2 2.99Å; K73-H77 PolarHBondContact O-N 3.29Å; K73-H77 PolarHBondContact O-ND1 3.22Å
74N98.6Very high97.8Very high29 Ų2954 Ų5416%0.15530%0.298CS..Hα-helixtrans-63.7-32.3-178.2-71.2-20.7000112.6T68 T70 A71 H77 S78 F100T68-N74 VanDerWaalsContact CA-OD1 3.27Å; T68-N74 WeakPolarHBondContact CA-OD1 3.31Å; T68-N74 PolarHBondContact O-ND2 3.03Å; T70-N74 VanDerWaalsContact O-CB 3.31Å; T70-N74 WeakPolarHBondContact O-CB 3.4Å; T70-N74 PolarHBondContact O-N 2.89Å; T70-N74 VanDerWaalsContact O-N 3.08Å; T70-N74 PolarHBondContact O-ND2 2.99Å; A71-N74 PolarHBondContact O-N 3.09Å; N74-H77 PolarHBondContact O-N 2.98Å; N74-S78 WeakPolarHBondContact O-CB 3.48Å; N74-S78 PolarHBondContact O-N 3.27Å; N74-F100 HydrophobicContact CB-CB 4.49Å; N74-F100 HydrophobicContact CB-CD1 4.5Å; N74-F100 HydrophobicContact CB-CD2 3.74Å; N74-F100 HydrophobicContact CB-CE2 4.03Å; N74-F100 HydrophobicContact CB-CG 3.99Å; N74-F100 VanDerWaalsContact CG-CG 3.5Å; N74-F100 WeakPolarHBondContact ND2-CB 3.43Å; N74-F100 WeakPolarHBondContact OD1-CD1 3.49Å; N74-F100 WeakPolarHBondContact OD1-CG 3.26Å
75K98.6Very high97.8Very high163 Ų16354 Ų5471%0.70930%0.298SS*.Hα-helixtrans-60.3-47.7171.8178.2-174.3175.9-1750111.4A71 E72 K73 A79A71-K75 VanDerWaalsContact O-CB 3.27Å; A71-K75 WeakPolarHBondContact O-CB 3.4Å; A71-K75 PolarHBondContact O-N 3.03Å; E72-K75 WeakPolarHBondContact O-CB 3.48Å; E72-K75 PolarHBondContact O-N 3.13Å; K73-K75 VanDerWaalsContact C-N 3.28Å; K73-K75 PolarHBondContact O-N 3.33Å; K75-A79 PolarHBondContact O-N 3.35Å; K75-A79 VanDerWaalsContact O-N 3.11Å
76E98.4Very high97.8Very high121 Ų12154.8 Ų54.857%0.56530%0.303SS*.Hα-helixtrans-68.2-40.8178.8-66.8-177.8-173.800112.4E72 K73 K80E72-E76 PolarHBondContact O-N 2.73Å; K73-E76 PolarHBondContact O-N 2.93Å; K73-E76 VanDerWaalsContact O-N 3.09Å; E76-K80 PolarHBondContact O-N 3.4Å
77H98.6Very high97.9Very high12 Ų1260 Ų606%0.05632%0.318CS..Hα-helixtrans-62.3-48176.1-59.7-23.5000111.2A30 L31 V67 K73 N74 A79 K80 I81 F100A30-H77 PolarHBondContact O-CE1 3.03Å; A30-H77 PolarHBondContact O-ND1 3.2Å; L31-H77 HydrophobicContact CD2-CB 4.4Å; V67-H77 PolarHBondContact O-CD2 2.95Å; V67-H77 VanDerWaalsContact O-CD2 3.24Å; V67-H77 PolarHBondContact O-NE2 2.89Å; K73-H77 PolarHBondContact O-CD2 2.99Å; K73-H77 PolarHBondContact O-N 3.29Å; K73-H77 PolarHBondContact O-ND1 3.22Å; N74-H77 PolarHBondContact O-N 2.98Å; H77-A79 PolarHBondContact O-N 2.82Å; H77-K80 PolarHBondContact O-N 3.31Å; H77-I81 WeakPolarHBondContact O-CB 3.46Å; H77-I81 WeakPolarHBondContact O-CG1 2.99Å; H77-I81 PolarHBondContact O-N 3.17Å; H77-F100 HydrophobicContact CB-CE1 3.72Å; H77-F100 HydrophobicContact CB-CZ 3.92Å
78S98.6Very high97.9Very high38 Ų3862 Ų6227%0.26633%0.326SS..Hα-helixtrans-55.9-50.6177.8-176.90000110.8N74 K80 I81 F82N74-S78 WeakPolarHBondContact O-CB 3.48Å; N74-S78 PolarHBondContact O-N 3.27Å; S78-K80 VanDerWaalsContact C-N 3.3Å; S78-K80 PolarHBondContact O-N 3.45Å; S78-I81 PolarHBondContact O-N 3.16Å; S78-F82 WeakPolarHBondContact O-CB 3.35Å; S78-F82 PolarHBondContact O-N 3.5Å
79A98.3Very high97.9Very high69 Ų6962.9 Ų62.957%0.5733%0.33SS*.Hα-helixtrans-55.7-42-179.300000113.3K75 H77 G83K75-A79 PolarHBondContact O-N 3.35Å; K75-A79 VanDerWaalsContact O-N 3.11Å; H77-A79 PolarHBondContact O-N 2.82Å; A79-G83 PolarHBondContact O-N 3.11Å; A79-G83 VanDerWaalsContact O-N 3.1Å
80K98.3Very high97.8Very high105 Ų10564.3 Ų64.346%0.45735%0.346SS..Hα-helixtrans-72.1-48.7179.8-68.7173.3-179.4173.20112.3A30 E76 H77 S78 F84A30-K80 HydrophobicContact CB-CB 3.9Å; A30-K80 HydrophobicContact CB-CD 3.75Å; A30-K80 HydrophobicContact CB-CG 4.48Å; E76-K80 PolarHBondContact O-N 3.4Å; H77-K80 PolarHBondContact O-N 3.31Å; S78-K80 VanDerWaalsContact C-N 3.3Å; S78-K80 PolarHBondContact O-N 3.45Å; K80-F84 PolarHBondContact O-N 2.87Å
81I98.3Very high97.7Very high0 Ų062.7 Ų62.70%034%0.336CS..Hα-helixtrans-64.7-48.6-178.4-69.2167.9000110.2F23 T27 A30 V62 H77 S78 F84 L85 I98 F100F23-I81 HydrophobicContact CE2-CG2 4Å; F23-I81 HydrophobicContact CZ-CG2 4.4Å; T27-I81 HydrophobicContact CG2-CD1 3.91Å; T27-I81 HydrophobicContact CG2-CG1 4.26Å; A30-I81 HydrophobicContact CB-CG1 4.31Å; V62-I81 HydrophobicContact CG2-CD1 4.12Å; H77-I81 WeakPolarHBondContact O-CB 3.46Å; H77-I81 WeakPolarHBondContact O-CG1 2.99Å; H77-I81 PolarHBondContact O-N 3.17Å; S78-I81 PolarHBondContact O-N 3.16Å; I81-F84 PolarHBondContact O-N 2.89Å; I81-L85 HydrophobicContact CG2-CD1 3.9Å; I81-L85 WeakPolarHBondContact O-CG 3.26Å; I81-L85 PolarHBondContact O-N 2.79Å; I81-I98 HydrophobicContact CB-CD1 3.99Å; I81-I98 HydrophobicContact CG2-CD1 3.62Å; I81-I98 HydrophobicContact CG2-CG1 4.48Å; I81-F100 HydrophobicContact CD1-CE1 4.42Å
82F97.9Very high97.4Very high46 Ų4661.9 Ų61.920%0.20233%0.329CS..Hα-helixtrans-61.1-48.3179.4-170-84.1000111.1S78 F84 L85 T86 E93 I96 I98S78-F82 WeakPolarHBondContact O-CB 3.35Å; S78-F82 PolarHBondContact O-N 3.5Å; F82-F84 PolarHBondContact O-N 2.82Å; F82-L85 PolarHBondContact O-N 3.48Å; F82-L85 VanDerWaalsContact O-N 3.08Å; F82-T86 WeakPolarHBondContact CD1-OG1 3.16Å; F82-T86 WeakPolarHBondContact CE1-OG1 3.46Å; F82-T86 WeakPolarHBondContact O-CB 3.48Å; F82-T86 PolarHBondContact O-N 3.2Å; F82-T86 PolarHBondContact O-OG1 2.79Å; F82-E93 HydrophobicContact CE1-CB 4.08Å; F82-E93 HydrophobicContact CE1-CG 4Å; F82-E93 WeakPolarHBondContact CE2-O 3.33Å; F82-E93 HydrophobicContact CZ-CB 3.77Å; F82-E93 HydrophobicContact CZ-CG 4.23Å; F82-E93 WeakPolarHBondContact CZ-O 3.11Å; F82-I96 HydrophobicContact CD2-CB 3.84Å; F82-I96 HydrophobicContact CD2-CG2 3.68Å; F82-I96 HydrophobicContact CE2-CB 3.61Å; F82-I96 HydrophobicContact CE2-CD1 4.43Å; F82-I96 HydrophobicContact CE2-CG2 3.99Å; F82-I96 HydrophobicContact CZ-CB 4.44Å; F82-I98 HydrophobicContact CB-CD1 4.21Å
83G97.6Very high96.9Very high28 Ų2862.7 Ų62.729%0.28933%0.333SS..Hα-helixtrans-59.8-31.6178.700000113.9A79 K87A79-G83 PolarHBondContact O-N 3.11Å; A79-G83 VanDerWaalsContact O-N 3.1Å; G83-K87 WeakPolarHBondContact O-CD 3.41Å; G83-K87 VanDerWaalsContact O-CG 3.31Å; G83-K87 WeakPolarHBondContact O-CG 3.19Å
84F98Very high96.7Very high20 Ų2064.6 Ų64.69%0.08835%0.346CS..Hα-helixtrans-69.2-52.5170.8170.4-94.1000111.4F19 R22 F23 V26 K80 I81 F82 T86 K87 E88F19-F84 HydrophobicContact CD2-CE1 4.39Å; F19-F84 HydrophobicContact CD2-CZ 4.31Å; F19-F84 AromaticContact CE2-CE1 3.81Å; F19-F84 HydrophobicContact CE2-CE1 3.81Å; F19-F84 HydrophobicContact CE2-CZ 4.17Å; F19-F84 HydrophobicContact CZ-CE1 4.11Å; R22-F84 HydrophobicContact CB-CE2 3.95Å; R22-F84 HydrophobicContact CB-CZ 4.06Å; F23-F84 HydrophobicContact CB-CD1 4.41Å; F23-F84 HydrophobicContact CB-CE1 3.55Å; F23-F84 HydrophobicContact CB-CZ 3.91Å; F23-F84 AromaticContact CD2-CD1 3.65Å; F23-F84 HydrophobicContact CD2-CD1 3.65Å; F23-F84 AromaticContact CD2-CE1 3.63Å; F23-F84 HydrophobicContact CD2-CE1 3.63Å; F23-F84 HydrophobicContact CE2-CD1 4.39Å; F23-F84 HydrophobicContact CG-CD1 4.31Å; F23-F84 AromaticContact CG-CE1 3.81Å; F23-F84 HydrophobicContact CG-CE1 3.81Å; V26-F84 HydrophobicContact CB-CB 4.5Å; V26-F84 HydrophobicContact CB-CD2 4.44Å; V26-F84 HydrophobicContact CB-CG 4.39Å; V26-F84 HydrophobicContact CG1-CB 3.88Å; V26-F84 HydrophobicContact CG1-CG 4.29Å; V26-F84 HydrophobicContact CG2-CB 4.39Å; V26-F84 HydrophobicContact CG2-CD2 3.75Å; V26-F84 HydrophobicContact CG2-CE2 4.31Å; V26-F84 HydrophobicContact CG2-CG 4.16Å; K80-F84 PolarHBondContact O-N 2.87Å; I81-F84 PolarHBondContact O-N 2.89Å; F82-F84 PolarHBondContact O-N 2.82Å; F84-T86 PolarHBondContact O-N 3.09Å; F84-K87 PolarHBondContact O-N 3.3Å; F84-E88 HydrophobicContact CE1-CB 4.27Å; F84-E88 HydrophobicContact CE1-CG 4.34Å; F84-E88 HydrophobicContact CE2-CB 4.4Å; F84-E88 HydrophobicContact CE2-CG 4.31Å; F84-E88 HydrophobicContact CZ-CB 4.18Å; F84-E88 HydrophobicContact CZ-CG 3.91Å; F84-E88 VanDerWaalsContact O-CB 3.24Å; F84-E88 WeakPolarHBondContact O-CB 3.49Å; F84-E88 PolarHBondContact O-N 2.83Å
85L97.9Very high96.7Very high0 Ų063.8 Ų63.80%034%0.341CS..Hα-helixtrans-63.4-41.5-175.6-68.2171.9000112.9L6 F19 F23 V58 V60 I81 F82 K87 E88 L89 I96L6-L85 HydrophobicContact CD1-CD2 3.78Å; F19-L85 HydrophobicContact CE2-CD2 4.42Å; F19-L85 HydrophobicContact CZ-CD2 3.94Å; F23-L85 HydrophobicContact CD2-CD2 4.41Å; F23-L85 HydrophobicContact CE2-CD1 4.46Å; F23-L85 HydrophobicContact CE2-CD2 4.2Å; F23-L85 HydrophobicContact CE2-CG 4.37Å; F23-L85 HydrophobicContact CZ-CD1 4.42Å; F23-L85 HydrophobicContact CZ-CD2 4.31Å; V58-L85 HydrophobicContact CG1-CD1 4.38Å; V60-L85 HydrophobicContact CG2-CD1 3.62Å; I81-L85 HydrophobicContact CG2-CD1 3.9Å; I81-L85 WeakPolarHBondContact O-CG 3.26Å; I81-L85 PolarHBondContact O-N 2.79Å; F82-L85 PolarHBondContact O-N 3.48Å; F82-L85 VanDerWaalsContact O-N 3.08Å; L85-K87 VanDerWaalsContact C-N 3.31Å; L85-K87 PolarHBondContact O-N 2.91Å; L85-E88 PolarHBondContact O-N 3.5Å; L85-L89 HydrophobicContact CD2-CD1 4.03Å; L85-L89 WeakPolarHBondContact O-CB 3.46Å; L85-L89 PolarHBondContact O-N 2.85Å; L85-I96 HydrophobicContact CB-CD1 3.8Å; L85-I96 HydrophobicContact CD1-CG2 4.1Å
86T96.6Very high96.6Very high33 Ų3356.5 Ų56.520%0.20231%0.31CS..Hα-helixtrans-57.1-45.8176.3-59.60000111.3F82 F84 S90 L91 I96F82-T86 WeakPolarHBondContact CD1-OG1 3.16Å; F82-T86 WeakPolarHBondContact CE1-OG1 3.46Å; F82-T86 WeakPolarHBondContact O-CB 3.48Å; F82-T86 PolarHBondContact O-N 3.2Å; F82-T86 PolarHBondContact O-OG1 2.79Å; F84-T86 PolarHBondContact O-N 3.09Å; T86-S90 WeakPolarHBondContact O-CA 3.4Å; T86-S90 PolarHBondContact O-N 3.09Å; T86-S90 VanDerWaalsContact O-N 3.13Å; T86-L91 WeakPolarHBondContact CG2-O 3.32Å; T86-L91 PolarHBondContact O-N 3.47Å; T86-I96 WeakPolarHBondContact OG1-CD1 3.31Å
87K96Very high96.6Very high172 Ų17254.2 Ų54.275%0.74830%0.304SS*.Hα-helixtrans-71.7-46.8179.8-70.1176.5-177.8178.70111.9G83 F84 L85G83-K87 WeakPolarHBondContact O-CD 3.41Å; G83-K87 VanDerWaalsContact O-CG 3.31Å; G83-K87 WeakPolarHBondContact O-CG 3.19Å; F84-K87 PolarHBondContact O-N 3.3Å; L85-K87 VanDerWaalsContact C-N 3.31Å; L85-K87 PolarHBondContact O-N 2.91Å
88E96.9Very high96.6Very high65 Ų6555 Ų5530%0.30431%0.308SS..Hα-helixtrans-72.6-35.9-170.8-162.862.9-170.200112.7F19 R22 F84 L85F19-E88 HydrophobicContact CD2-CB 4.49Å; F19-E88 HydrophobicContact CD2-CG 3.48Å; F19-E88 VanDerWaalsContact CD2-CG 3.48Å; F19-E88 HydrophobicContact CE2-CB 4.2Å; F19-E88 HydrophobicContact CE2-CG 3.66Å; R22-E88 IonicContact CZ-OE1 3.38Å; R22-E88 VanDerWaalsContact CZ-OE1 3.32Å; R22-E88 IonicContact CZ-OE2 3.32Å; R22-E88 IonicContact NH1-OE1 3.74Å; R22-E88 PolarHBondContact NH1-OE1 3.29Å; R22-E88 IonicContact NH1-OE2 3.42Å; R22-E88 PolarHBondContact NH1-OE2 3.44Å; R22-E88 VanDerWaalsContact NH2-CD 3.26Å; R22-E88 IonicContact NH2-OE1 3.4Å; R22-E88 PolarHBondContact NH2-OE1 2.84Å; R22-E88 IonicContact NH2-OE2 2.64Å; R22-E88 PolarHBondContact NH2-OE2 3.4Å; F84-E88 HydrophobicContact CE1-CB 4.27Å; F84-E88 HydrophobicContact CE1-CG 4.34Å; F84-E88 HydrophobicContact CE2-CB 4.4Å; F84-E88 HydrophobicContact CE2-CG 4.31Å; F84-E88 HydrophobicContact CZ-CB 4.18Å; F84-E88 HydrophobicContact CZ-CG 3.91Å; F84-E88 VanDerWaalsContact O-CB 3.24Å; F84-E88 WeakPolarHBondContact O-CB 3.49Å; F84-E88 PolarHBondContact O-N 2.83Å; L85-E88 PolarHBondContact O-N 3.5Å
89L96.6Very high96.6Very high23 Ų2358.3 Ų58.312%0.1232%0.32CS..Hα-helixtrans-103.80.4-177.3-57.9175.7000112.9L10 F15 F19 V58 L85 L91L10-L89 HydrophobicContact CD1-CB 4.21Å; L10-L89 HydrophobicContact CD1-CD1 4.21Å; L10-L89 HydrophobicContact CD1-CD2 4.18Å; L10-L89 HydrophobicContact CD1-CG 4.44Å; F15-L89 HydrophobicContact CD1-CD2 4.43Å; F15-L89 HydrophobicContact CE1-CD1 3.97Å; F15-L89 HydrophobicContact CE1-CD2 3.96Å; F19-L89 HydrophobicContact CD2-CD2 4.31Å; F19-L89 HydrophobicContact CE2-CD1 4.32Å; F19-L89 HydrophobicContact CE2-CD2 3.76Å; F19-L89 HydrophobicContact CE2-CG 4.03Å; F19-L89 HydrophobicContact CZ-CD1 4.32Å; F19-L89 HydrophobicContact CZ-CD2 4.35Å; V58-L89 HydrophobicContact CG2-CD1 3.69Å; L85-L89 HydrophobicContact CD2-CD1 4.03Å; L85-L89 WeakPolarHBondContact O-CB 3.46Å; L85-L89 PolarHBondContact O-N 2.85Å; L89-L91 VanDerWaalsContact C-N 3.27Å; L89-L91 HydrophobicContact CB-CD1 3.86Å; L89-L91 HydrophobicContact CB-CG 3.82Å; L89-L91 HydrophobicContact CD1-CD1 4.15Å; L89-L91 PolarHBondContact O-N 2.88Å
90S95.8Very high96.7Very high107 Ų10757 Ų5775%0.74830%0.301SS*.THydrogen-bonded Turntrans52.743.1-179.2-58.10000113T86T86-S90 WeakPolarHBondContact O-CA 3.4Å; T86-S90 PolarHBondContact O-N 3.09Å; T86-S90 VanDerWaalsContact O-N 3.13Å
91L95.3Very high96.6Very high13 Ų1355.2 Ų55.27%0.06830%0.296CS..  trans-96.8147.4-178.2-65175.8000111.4P56 V58 T86 L89 R95 I96P56-L91 HydrophobicContact CB-CD2 3.51Å; V58-L91 HydrophobicContact CB-CD1 4.22Å; V58-L91 HydrophobicContact CG2-CD1 3.54Å; T86-L91 WeakPolarHBondContact CG2-O 3.32Å; T86-L91 PolarHBondContact O-N 3.47Å; L89-L91 VanDerWaalsContact C-N 3.27Å; L89-L91 HydrophobicContact CB-CD1 3.86Å; L89-L91 HydrophobicContact CB-CG 3.82Å; L89-L91 HydrophobicContact CD1-CD1 4.15Å; L89-L91 PolarHBondContact O-N 2.88Å; L91-R95 HydrophobicContact CB-CB 4.39Å; L91-I96 HydrophobicContact CB-CD1 4.12Å; L91-I96 HydrophobicContact CB-CG1 4.28Å; L91-I96 HydrophobicContact CD1-CD1 4.26Å; L91-I96 HydrophobicContact CD1-CG1 3.91Å
92A92.6Very high96.6Very high55 Ų5557.8 Ų57.846%0.45531%0.308SS..  trans-70.1155169.300000111.3D94 R95A92-D94 VanDerWaalsContact CB-OD1 3.26Å; A92-D94 WeakPolarHBondContact CB-OD1 3.27Å; A92-D94 PolarHBondContact O-N 3.18Å; A92-R95 HydrophobicContact CB-CG 3.99Å; A92-R95 VanDerWaalsContact O-CB 3.31Å; A92-R95 WeakPolarHBondContact O-CB 3.48Å; A92-R95 PolarHBondContact O-N 3.06Å
93E88.7Confident96.6Very high147 Ų14757 Ų5769%0.68731%0.306SS*.G310 helixtrans-62.5-30.6-172.6-62.5-171.8174.900113.1F82 R95F82-E93 HydrophobicContact CE1-CB 4.08Å; F82-E93 HydrophobicContact CE1-CG 4Å; F82-E93 WeakPolarHBondContact CE2-O 3.33Å; F82-E93 HydrophobicContact CZ-CB 3.77Å; F82-E93 HydrophobicContact CZ-CG 4.23Å; F82-E93 WeakPolarHBondContact CZ-O 3.11Å; E93-R95 PolarHBondContact O-N 3Å
94D93.3Very high96.6Very high110 Ų11059.8 Ų59.859%0.58831%0.311SS*.G310 helixtrans-75.8-1.2177.468.7-54000113.7A92A92-D94 VanDerWaalsContact CB-OD1 3.26Å; A92-D94 WeakPolarHBondContact CB-OD1 3.27Å; A92-D94 PolarHBondContact O-N 3.18Å
95R97.7Very high96.6Very high13 Ų1360.7 Ų60.75%0.04932%0.32CS..G310 helixtrans-104.2-0-174.2-52.4-54-60.8162.12114.5V50 S53 A55 P56 C57 V58 L91 A92 E93V50-R95 PolarHBondContact O-NH1 3.2Å; S53-R95 PolarHBondContact O-NH2 3.31Å; A55-R95 PolarHBondContact O-NH2 2.89Å; P56-R95 WeakPolarHBondContact O-CB 3.42Å; P56-R95 PolarHBondContact O-NE 3.05Å; C57-R95 CarbonylContact C-O 3.35Å; C57-R95 VanDerWaalsContact CA-O 3.27Å; C57-R95 WeakPolarHBondContact CA-O 3.24Å; C57-R95 HydrophobicContact CB-CB 4.27Å; C57-R95 VanDerWaalsContact CB-O 3.31Å; C57-R95 WeakPolarHBondContact CB-O 3.31Å; V58-R95 PolarHBondContact N-O 2.81Å; L91-R95 HydrophobicContact CB-CB 4.39Å; A92-R95 HydrophobicContact CB-CG 3.99Å; A92-R95 VanDerWaalsContact O-CB 3.31Å; A92-R95 WeakPolarHBondContact O-CB 3.48Å; A92-R95 PolarHBondContact O-N 3.06Å; E93-R95 PolarHBondContact O-N 3Å
96I98.2Very high96.6Very high9 Ų966.1 Ų66.15%0.04635%0.345CS..EExtended strand (participates in β ladder)trans-121.3127.8179.4-59.9161.7000108.5V58 F82 L85 T86 L91 I98V58-I96 HydrophobicContact CB-CG1 4.39Å; V58-I96 WeakPolarHBondContact O-CA 3.31Å; F82-I96 HydrophobicContact CD2-CB 3.84Å; F82-I96 HydrophobicContact CD2-CG2 3.68Å; F82-I96 HydrophobicContact CE2-CB 3.61Å; F82-I96 HydrophobicContact CE2-CD1 4.43Å; F82-I96 HydrophobicContact CE2-CG2 3.99Å; F82-I96 HydrophobicContact CZ-CB 4.44Å; L85-I96 HydrophobicContact CB-CD1 3.8Å; L85-I96 HydrophobicContact CD1-CG2 4.1Å; T86-I96 WeakPolarHBondContact OG1-CD1 3.31Å; L91-I96 HydrophobicContact CB-CD1 4.12Å; L91-I96 HydrophobicContact CB-CG1 4.28Å; L91-I96 HydrophobicContact CD1-CD1 4.26Å; L91-I96 HydrophobicContact CD1-CG1 3.91Å; I96-I98 HydrophobicContact CG2-CG1 4.39Å
97V98.3Very high96.7Very high74 Ų7470 Ų7045%0.44836%0.361SS..EExtended strand (participates in β ladder)trans-128.6137.5173.6-1750000109.2V50 V58 L59 V60V50-V97 HydrophobicContact CG1-CG2 4.04Å; V58-V97 PolarHBondContact O-N 3.26Å; V58-V97 VanDerWaalsContact O-N 3.09Å; L59-V97 WeakPolarHBondContact CA-O 3.49Å; L59-V97 HydrophobicContact CD2-CB 3.66Å; L59-V97 HydrophobicContact CD2-CG1 4.49Å; L59-V97 HydrophobicContact CD2-CG2 4.13Å; V60-V97 PolarHBondContact N-O 2.86Å
98I98.6Very high96.8Very high27 Ų2762.1 Ų62.114%0.13833%0.327CS..EExtended strand (participates in β ladder)trans-120.5124.6-179-51171.3000109.1V60 V62 I81 F82 I96 F100V60-I98 HydrophobicContact CB-CG1 4.25Å; V60-I98 HydrophobicContact CB-CG2 4.28Å; V60-I98 CarbonylContact O-C 3.5Å; V60-I98 VanDerWaalsContact O-CA 3.32Å; V60-I98 WeakPolarHBondContact O-CA 3.36Å; V62-I98 HydrophobicContact CG2-CG2 3.92Å; I81-I98 HydrophobicContact CB-CD1 3.99Å; I81-I98 HydrophobicContact CG2-CD1 3.62Å; I81-I98 HydrophobicContact CG2-CG1 4.48Å; F82-I98 HydrophobicContact CB-CD1 4.21Å; I96-I98 HydrophobicContact CG2-CG1 4.39Å; I98-F100 HydrophobicContact CB-CE2 4.11Å; I98-F100 HydrophobicContact CB-CZ 4.3Å; I98-F100 HydrophobicContact CG2-CD1 4.45Å; I98-F100 HydrophobicContact CG2-CD2 4.18Å; I98-F100 HydrophobicContact CG2-CE1 3.94Å; I98-F100 HydrophobicContact CG2-CE2 3.63Å; I98-F100 HydrophobicContact CG2-CZ 3.49Å; I98-F100 VanDerWaalsContact CG2-CZ 3.49Å
99Q98.6Very high96.8Very high109 Ų10961.8 Ų61.851%0.50934%0.341SS..EExtended strand (participates in β ladder)trans-100.6127.5170-172.6179.239.300109.3V60 S61 V62 L101V60-Q99 PolarHBondContact O-N 3.42Å; S61-Q99 WeakPolarHBondContact CA-O 3.33Å; V62-Q99 PolarHBondContact N-O 3.24Å; Q99-L101 HydrophobicContact CG-CD2 4.22Å; Q99-L101 HydrophobicContact CG-CG 4.15Å
100F98.7Very high96.8Very high42 Ų4264.6 Ų64.618%0.18435%0.352CS..EExtended strand (participates in β ladder)trans-104131.7173.9-63.7-81.4000109.9V62 T68 N74 H77 I81 I98V62-F100 HydrophobicContact CB-CD1 3.8Å; V62-F100 HydrophobicContact CB-CE1 4.04Å; V62-F100 HydrophobicContact CG1-CD1 4.12Å; V62-F100 HydrophobicContact CG1-CE1 4.27Å; V62-F100 HydrophobicContact CG2-CD1 4.39Å; V62-F100 HydrophobicContact CG2-CE1 4.17Å; V62-F100 WeakPolarHBondContact O-CA 3.39Å; T68-F100 HydrophobicContact CG2-CB 4.26Å; T68-F100 HydrophobicContact CG2-CD1 3.77Å; T68-F100 HydrophobicContact CG2-CG 4.47Å; N74-F100 HydrophobicContact CB-CB 4.49Å; N74-F100 HydrophobicContact CB-CD1 4.5Å; N74-F100 HydrophobicContact CB-CD2 3.74Å; N74-F100 HydrophobicContact CB-CE2 4.03Å; N74-F100 HydrophobicContact CB-CG 3.99Å; N74-F100 VanDerWaalsContact CG-CG 3.5Å; N74-F100 WeakPolarHBondContact ND2-CB 3.43Å; N74-F100 WeakPolarHBondContact OD1-CD1 3.49Å; N74-F100 WeakPolarHBondContact OD1-CG 3.26Å; H77-F100 HydrophobicContact CB-CE1 3.72Å; H77-F100 HydrophobicContact CB-CZ 3.92Å; I81-F100 HydrophobicContact CD1-CE1 4.42Å; I98-F100 HydrophobicContact CB-CE2 4.11Å; I98-F100 HydrophobicContact CB-CZ 4.3Å; I98-F100 HydrophobicContact CG2-CD1 4.45Å; I98-F100 HydrophobicContact CG2-CD2 4.18Å; I98-F100 HydrophobicContact CG2-CE1 3.94Å; I98-F100 HydrophobicContact CG2-CE2 3.63Å; I98-F100 HydrophobicContact CG2-CZ 3.49Å; I98-F100 VanDerWaalsContact CG2-CZ 3.49Å
101L98.2Very high96.8Very high66 Ų6668.3 Ų68.335%0.34636%0.355SS..EExtended strand (participates in β ladder)trans-129.5106.5-174.4-65.5166000109.6V62 S63 A64 T68 Q99 L103V62-L101 PolarHBondContact O-N 3.1Å; S63-L101 WeakPolarHBondContact CA-O 3.34Å; S63-L101 WeakPolarHBondContact OG-CD1 3.47Å; A64-L101 PolarHBondContact N-O 3.06Å; A64-L101 VanDerWaalsContact N-O 3.16Å; T68-L101 PolarHBondContact OG1-O 3.04Å; Q99-L101 HydrophobicContact CG-CD2 4.22Å; Q99-L101 HydrophobicContact CG-CG 4.15Å; L101-L103 PolarHBondContact O-N 2.68Å
102E97.7Very high96.9Very high54 Ų5472 Ų7225%0.25240%0.397SS..EExtended strand (participates in β ladder)trans-69.1130.1176.6179.557.8-161.100111.4A64 S66 T68 D69A64-E102 VanDerWaalsContact O-OE2 3.06Å; S66-E102 WeakPolarHBondContact CA-OE1 3.46Å; S66-E102 PolarHBondContact N-OE1 3.26Å; S66-E102 PolarHBondContact N-OE2 2.89Å; T68-E102 PolarHBondContact N-OE2 3.33Å; T68-E102 VanDerWaalsContact N-OE2 3.13Å; T68-E102 WeakPolarHBondContact OG1-CA 3.27Å; T68-E102 PolarHBondContact OG1-OE2 3.13Å; D69-E102 HydrophobicContact CB-CB 4.38Å; D69-E102 HydrophobicContact CB-CG 3.84Å; D69-E102 PolarHBondContact N-OE2 3.3Å
103L98Very high97.2Very high30 Ų3071.9 Ų71.916%0.15739%0.39CS..EExtended strand (participates in β ladder)trans-109.5142.9176.9-62.2178.6000111F3 A64 I65 L101 V108F3-L103 HydrophobicContact CD2-CD1 3.85Å; F3-L103 HydrophobicContact CE2-CD1 4.18Å; A64-L103 PolarHBondContact O-N 2.99Å; I65-L103 WeakPolarHBondContact CA-O 3.27Å; I65-L103 HydrophobicContact CG1-CB 3.85Å; L101-L103 PolarHBondContact O-N 2.68Å; L103-V108 HydrophobicContact CB-CG2 4.44Å; L103-V108 HydrophobicContact CD1-CG2 3.9Å
104Q97.4Very high97.6Very high86 Ų8666.8 Ų66.840%0.40237%0.369SS..  trans-93.2150.1168.1-61-56.9-54.300110.8H106 Q107Q104-H106 WeakPolarHBondContact CB-CE1 3.42Å; Q104-H106 PolarHBondContact O-N 3.24Å; Q104-H106 VanDerWaalsContact O-N 3.1Å; Q104-Q107 HydrophobicContact CB-CG 4.26Å; Q104-Q107 WeakPolarHBondContact O-CB 3.36Å; Q104-Q107 PolarHBondContact O-N 2.99Å
105P97.9Very high97.8Very high40 Ų4063 Ų6326%0.2635%0.348SS..G310 helixtrans-54-34.1-179.2-26.933.8000114.5I65 Q107 V108 M115I65-P105 HydrophobicContact CG2-CG 4.03Å; P105-Q107 PolarHBondContact O-N 2.89Å; P105-V108 PolarHBondContact O-N 3.31Å; P105-M115 HydrophobicContact CB-CB 4Å; P105-M115 VanDerWaalsContact O-CB 3.31Å; P105-M115 WeakPolarHBondContact O-CB 3.16Å; P105-M115 PolarHBondContact O-N 3.1Å
106H97.8Very high97.8Very high114 Ų11465.1 Ų65.153%0.52837%0.365SS..G310 helixtrans-71.7-13.5179.361.5-101000113.6Q104 S116Q104-H106 WeakPolarHBondContact CB-CE1 3.42Å; Q104-H106 PolarHBondContact O-N 3.24Å; Q104-H106 VanDerWaalsContact O-N 3.1Å; H106-S116 WeakPolarHBondContact CA-OG 3.31Å; H106-S116 WeakPolarHBondContact CB-OG 3.4Å; H106-S116 PolarHBondContact N-OG 2.92Å; H106-S116 VanDerWaalsContact N-OG 3.08Å
107Q98.1Very high97.7Very high114 Ų11472.4 Ų72.453%0.53340%0.397SS..G310 helixtrans-87-8.8178.5-60.9176.7-5000112.6Q104 P105Q104-Q107 HydrophobicContact CB-CG 4.26Å; Q104-Q107 WeakPolarHBondContact O-CB 3.36Å; Q104-Q107 PolarHBondContact O-N 2.99Å; P105-Q107 PolarHBondContact O-N 2.89Å
108V98.1Very high97.4Very high6 Ų675 Ų754%0.03641%0.407CS..  trans-115112.7-176.6-177.80000110.3M1 F3 I65 L103 P105 V114 M115M1-V108 HydrophobicContact CB-CG1 4Å; M1-V108 HydrophobicContact CG-CG1 4.16Å; F3-V108 HydrophobicContact CE2-CG1 3.87Å; F3-V108 HydrophobicContact CE2-CG2 4Å; F3-V108 HydrophobicContact CZ-CG1 3.93Å; I65-V108 HydrophobicContact CD1-CB 4.35Å; I65-V108 HydrophobicContact CD1-CG2 3.98Å; I65-V108 HydrophobicContact CG1-CG2 4.35Å; L103-V108 HydrophobicContact CB-CG2 4.44Å; L103-V108 HydrophobicContact CD1-CG2 3.9Å; P105-V108 PolarHBondContact O-N 3.31Å; V108-V114 CarbonylContact O-C 3.54Å; V108-V114 VanDerWaalsContact O-CA 3.31Å; V108-V114 WeakPolarHBondContact O-CA 3.3Å; V108-M115 HydrophobicContact CB-CB 4.46Å; V108-M115 HydrophobicContact CB-CG 3.83Å; V108-M115 HydrophobicContact CG1-CG 3.81Å; V108-M115 PolarHBondContact O-N 3.27Å
109G97.7Very high97.4Very high59 Ų5977.4 Ų77.461%0.60842%0.421SS*.EExtended strand (participates in β ladder)trans-85.5136174.200000112.8T113G109-T113 CarbonylContact C-O 3.59Å; G109-T113 VanDerWaalsContact CA-O 3.24Å; G109-T113 WeakPolarHBondContact CA-O 3.37Å
110K95.9Very high97.3Very high81 Ų8175.7 Ų75.735%0.35242%0.416SS..EExtended strand (participates in β ladder)trans-154.6146.6170.2-160.6177.9177.3165.70110.3M1 G112 T113 M115 L118M1-K110 HydrophobicContact CE-CD 3.32Å; M1-K110 HydrophobicContact SD-CD 4.43Å; K110-G112 PolarHBondContact O-N 3.08Å; K110-T113 PolarHBondContact N-O 3.48Å; K110-T113 PolarHBondContact O-N 3.46Å; K110-T113 VanDerWaalsContact O-N 3.09Å; K110-T113 VanDerWaalsContact O-O 3.08Å; K110-M115 HydrophobicContact CB-SD 4.25Å; K110-L118 HydrophobicContact CB-CD1 4.12Å
111K96.1Very high97.2Very high185 Ų18577.6 Ų77.680%0.80443%0.429SS*.THydrogen-bonded Turntrans51.937.3177.6-61.5-177178.2-175.60113.7T113K111-T113 VanDerWaalsContact C-N 3.31Å; K111-T113 PolarHBondContact O-N 3.18Å
112G97.6Very high97.2Very high92 Ų9278.2 Ų78.295%0.94843%0.434SS*.THydrogen-bonded Turntrans74.911.1178.600000115.8K110K110-G112 PolarHBondContact O-N 3.08Å
113T98.3Very high97.1Very high52 Ų5279.8 Ų79.832%0.31945%0.445SS..EExtended strand (participates in β ladder)trans-139.2-168.3172.8-170.60000110.1G109 K110 K111 L118G109-T113 CarbonylContact C-O 3.59Å; G109-T113 VanDerWaalsContact CA-O 3.24Å; G109-T113 WeakPolarHBondContact CA-O 3.37Å; K110-T113 PolarHBondContact N-O 3.48Å; K110-T113 PolarHBondContact O-N 3.46Å; K110-T113 VanDerWaalsContact O-N 3.09Å; K110-T113 VanDerWaalsContact O-O 3.08Å; K111-T113 VanDerWaalsContact C-N 3.31Å; K111-T113 PolarHBondContact O-N 3.18Å; T113-L118 HydrophobicContact CG2-CD1 3.75Å; T113-L118 HydrophobicContact CG2-CD2 3.7Å; T113-L118 HydrophobicContact CG2-CG 3.53Å
114V98.3Very high97.1Very high40 Ų4083.1 Ų83.124%0.24246%0.464CS..EExtended strand (participates in β ladder)trans-108.6159.3173.1-63.30000112V108 S116 F117V108-V114 CarbonylContact O-C 3.54Å; V108-V114 VanDerWaalsContact O-CA 3.31Å; V108-V114 WeakPolarHBondContact O-CA 3.3Å; V114-S116 PolarHBondContact O-N 3.26Å; V114-F117 HydrophobicContact CG2-CD2 3.48Å; V114-F117 VanDerWaalsContact CG2-CD2 3.48Å; V114-F117 HydrophobicContact CG2-CE2 3.64Å; V114-F117 PolarHBondContact O-N 3.08Å
115M97.3Very high97Very high29 Ų2982.9 Ų82.914%0.14347%0.469CS..G310 helixtrans-62.6-15.6-178.3-69.3-55.9-38.300114.2M1 I65 P105 V108 K110 F117 L118M1-M115 HydrophobicContact CE-CE 4.02Å; M1-M115 HydrophobicContact CE-SD 3.33Å; M1-M115 WeakPolarHBondContact CE-SD 3.13Å; M1-M115 HydrophobicContact CG-CG 3.99Å; M1-M115 HydrophobicContact CG-SD 3.96Å; I65-M115 HydrophobicContact CD1-CB 4.28Å; I65-M115 HydrophobicContact CD1-CG 4.35Å; P105-M115 HydrophobicContact CB-CB 4Å; P105-M115 VanDerWaalsContact O-CB 3.31Å; P105-M115 WeakPolarHBondContact O-CB 3.16Å; P105-M115 PolarHBondContact O-N 3.1Å; V108-M115 HydrophobicContact CB-CB 4.46Å; V108-M115 HydrophobicContact CB-CG 3.83Å; V108-M115 HydrophobicContact CG1-CG 3.81Å; V108-M115 PolarHBondContact O-N 3.27Å; K110-M115 HydrophobicContact CB-SD 4.25Å; M115-F117 PolarHBondContact O-N 2.68Å; M115-L118 HydrophobicContact CE-CB 3.61Å; M115-L118 HydrophobicContact CE-CD1 4.29Å; M115-L118 PolarHBondContact O-N 3.14Å; M115-L118 HydrophobicContact SD-CB 4.22Å; M115-L118 HydrophobicContact SD-CD1 3.8Å
116S97.3Very high97Very high59 Ų5986.2 Ų86.241%0.41349%0.485SS..G310 helixtrans-62.7-19.4170.7-60.80000114.1H106 V114H106-S116 WeakPolarHBondContact CA-OG 3.31Å; H106-S116 WeakPolarHBondContact CB-OG 3.4Å; H106-S116 PolarHBondContact N-OG 2.92Å; H106-S116 VanDerWaalsContact N-OG 3.08Å; V114-S116 PolarHBondContact O-N 3.26Å
117F97Very high96.9Very high162 Ų16283.8 Ų83.871%0.71148%0.481SS*.G310 helixtrans-118.518.2-177.2-54-71.7000113V114 M115V114-F117 HydrophobicContact CG2-CD2 3.48Å; V114-F117 VanDerWaalsContact CG2-CD2 3.48Å; V114-F117 HydrophobicContact CG2-CE2 3.64Å; V114-F117 PolarHBondContact O-N 3.08Å; M115-F117 PolarHBondContact O-N 2.68Å
118L91.5Very high96.8Very high127 Ų12781.1 Ų81.167%0.66548%0.477SS*.  trans-128.50-177.2-70.6178.7000112.7K110 T113 M115K110-L118 HydrophobicContact CB-CD1 4.12Å; T113-L118 HydrophobicContact CG2-CD1 3.75Å; T113-L118 HydrophobicContact CG2-CD2 3.7Å; T113-L118 HydrophobicContact CG2-CG 3.53Å; M115-L118 HydrophobicContact CE-CB 3.61Å; M115-L118 HydrophobicContact CE-CD1 4.29Å; M115-L118 PolarHBondContact O-N 3.14Å; M115-L118 HydrophobicContact SD-CB 4.22Å; M115-L118 HydrophobicContact SD-CD1 3.8Å

Retrieved 118 of 118 residues in 313 ms (Link to these results)

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