A0A077ZCC7_TRITR Loading...

PNP UDP 1 domain containing protein

AlphaFold DB , UniProt , Accession A0A077ZCC7, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 239 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
1M82.7Confident96.6Very high162 Ų16266.5 Ų66.580%0.79838%0.378SS*.  0128.60-173.9-179.4-67.600105.8E9M1-E9 WeakPolarHBondContact CA-OE1 3.43Å; M1-E9 WeakPolarHBondContact CA-OE2 3.45Å; M1-E9 PolarHBondContact N-OE2 3.16Å
2A95.4Very high96.8Very high41 Ų4164.3 Ų64.334%0.33936%0.364SS..  trans-52.6150.1173.600000112.5A8 E9A2-A8 VanDerWaalsContact CA-O 3.28Å; A2-A8 WeakPolarHBondContact CA-O 3.39Å; A2-A8 PolarHBondContact N-O 3.44Å; A2-E9 PolarHBondContact N-OE1 3.05Å; A2-E9 VanDerWaalsContact N-OE1 3.13Å
3T98.3Very high96.9Very high16 Ų1659.8 Ų59.810%0.09834%0.338CS..  trans-108.6168.6176.358.40000109.9H5 I6 E76 D80 F81T3-H5 PolarHBondContact O-N 3.21Å; T3-H5 VanDerWaalsContact O-N 3.1Å; T3-I6 PolarHBondContact N-O 3.48Å; T3-I6 PolarHBondContact O-N 3.04Å; T3-I6 VanDerWaalsContact OG1-CB 3.29Å; T3-I6 WeakPolarHBondContact OG1-CB 3.22Å; T3-I6 PolarHBondContact OG1-N 2.77Å; T3-I6 VanDerWaalsContact OG1-N 3.14Å; T3-I6 PolarHBondContact OG1-O 3.39Å; T3-E76 WeakPolarHBondContact CB-OE2 3.25Å; T3-E76 HydrophobicContact CG2-CB 4.15Å; T3-E76 HydrophobicContact CG2-CG 4.18Å; T3-E76 PolarHBondContact OG1-OE2 2.98Å; T3-D80 HydrophobicContact CG2-CB 3.48Å; T3-D80 VanDerWaalsContact CG2-CB 3.48Å; T3-F81 HydrophobicContact CG2-CE2 3.58Å; T3-F81 HydrophobicContact CG2-CZ 3.93Å
4P98.1Very high97.1Very high107 Ų10755.8 Ų55.870%0.69532%0.316SS*.SBendtrans-58.9-23.2-179.1-26.335.8000115.2
5H98.8Very high97.2Very high38 Ų3856.5 Ų56.518%0.17632%0.319CS..SBendtrans-120.2-4.9-177.9-46.285.9000114.2T3 V43 I72 Y73 E76T3-H5 PolarHBondContact O-N 3.21Å; T3-H5 VanDerWaalsContact O-N 3.1Å; H5-V43 WeakPolarHBondContact O-CB 3.49Å; H5-I72 HydrophobicContact CB-CG2 4.07Å; H5-I72 WeakPolarHBondContact ND1-CG2 3.2Å; H5-Y73 HydrophobicContact CB-CD1 4.31Å; H5-Y73 HydrophobicContact CB-CE1 3.81Å; H5-E76 WeakPolarHBondContact CB-OE2 3.42Å; H5-E76 IonicContact CE1-OE1 2.62Å; H5-E76 IonicContact CG-OE1 3.81Å; H5-E76 IonicContact CG-OE2 2.93Å; H5-E76 PolarHBondContact N-OE2 3.34Å; H5-E76 IonicContact ND1-OE1 2.94Å; H5-E76 PolarHBondContact ND1-OE1 3.14Å; H5-E76 IonicContact ND1-OE2 3.83Å
6I98.8Very high97.3Very high0 Ų053 Ų530%030%0.299CS..  trans-133.7110.9178.6-46.6-177.6000110.2T3 A8 F13 N41 M61 Y73 E76 L77 F81T3-I6 PolarHBondContact N-O 3.48Å; T3-I6 PolarHBondContact O-N 3.04Å; T3-I6 VanDerWaalsContact OG1-CB 3.29Å; T3-I6 WeakPolarHBondContact OG1-CB 3.22Å; T3-I6 PolarHBondContact OG1-N 2.77Å; T3-I6 VanDerWaalsContact OG1-N 3.14Å; T3-I6 PolarHBondContact OG1-O 3.39Å; I6-A8 VanDerWaalsContact C-N 3.33Å; I6-A8 HydrophobicContact CG2-CB 3.98Å; I6-A8 PolarHBondContact O-N 2.83Å; I6-F13 HydrophobicContact CG2-CE2 3.63Å; I6-F13 HydrophobicContact CG2-CZ 3.78Å; I6-N41 WeakPolarHBondContact CA-OD1 3.38Å; I6-N41 HydrophobicContact CG2-CB 4.02Å; I6-M61 HydrophobicContact CD1-CE 4.1Å; I6-M61 HydrophobicContact CD1-SD 4.15Å; I6-M61 HydrophobicContact CG1-CE 4.05Å; I6-Y73 HydrophobicContact CD1-CD1 4.41Å; I6-Y73 HydrophobicContact CG1-CD1 4.26Å; I6-E76 HydrophobicContact CD1-CB 4.03Å; I6-L77 HydrophobicContact CD1-CD2 3.91Å; I6-L77 HydrophobicContact CD1-CG 3.94Å; I6-F81 HydrophobicContact CB-CE2 3.74Å; I6-F81 HydrophobicContact CB-CZ 3.85Å; I6-F81 HydrophobicContact CD1-CD2 4.26Å; I6-F81 HydrophobicContact CD1-CE2 3.89Å; I6-F81 HydrophobicContact CG1-CE2 4.29Å; I6-F81 HydrophobicContact CG2-CE1 4.49Å; I6-F81 HydrophobicContact CG2-CE2 3.88Å; I6-F81 HydrophobicContact CG2-CZ 3.77Å
7N98.2Very high97.4Very high108 Ų10849.9 Ų49.958%0.57828%0.281SS*.  trans-90.468.2177.3-173.939.4000111.2N41 V43N7-N41 PolarHBondContact N-OD1 2.86Å; N7-V43 HydrophobicContact CB-CG2 3.43Å; N7-V43 VanDerWaalsContact CB-CG2 3.43Å
8A98.4Very high97.5Very high4 Ų447.1 Ų47.13%0.03327%0.266CS..  trans-136.9175.6177.500000110A2 I6 D12 F13 V40 F81A2-A8 VanDerWaalsContact CA-O 3.28Å; A2-A8 WeakPolarHBondContact CA-O 3.39Å; A2-A8 PolarHBondContact N-O 3.44Å; I6-A8 VanDerWaalsContact C-N 3.33Å; I6-A8 HydrophobicContact CG2-CB 3.98Å; I6-A8 PolarHBondContact O-N 2.83Å; A8-D12 HydrophobicContact CB-CB 4.02Å; A8-F13 HydrophobicContact CB-CD2 4.48Å; A8-F13 HydrophobicContact CB-CE2 3.82Å; A8-V40 WeakPolarHBondContact CB-O 3.29Å; A8-F81 HydrophobicContact CB-CE1 3.78Å; A8-F81 HydrophobicContact CB-CZ 4.27Å; A8-F81 WeakPolarHBondContact O-CE1 3.23Å
9E97.8Very high97.5Very high99 Ų9944.6 Ų44.646%0.46325%0.252SS..  trans-116.1165.1175.3-67.5-61.9143.200112.5M1 A2 G11 D12M1-E9 WeakPolarHBondContact CA-OE1 3.43Å; M1-E9 WeakPolarHBondContact CA-OE2 3.45Å; M1-E9 PolarHBondContact N-OE2 3.16Å; A2-E9 PolarHBondContact N-OE1 3.05Å; A2-E9 VanDerWaalsContact N-OE1 3.13Å; E9-G11 PolarHBondContact O-N 3.08Å; E9-D12 PolarHBondContact N-OD2 3.02Å; E9-D12 VanDerWaalsContact O-CB 3.31Å; E9-D12 WeakPolarHBondContact O-CB 3.31Å; E9-D12 PolarHBondContact O-N 3.16Å
10M97.9Very high97.6Very high119 Ų11942.4 Ų42.459%0.58624%0.239SC*.THydrogen-bonded Turntrans-57.2131.1174.6176.961.978.900109.6D80 F81M10-D80 WeakPolarHBondContact CE-O 3.2Å; M10-F81 VanDerWaalsContact SD-C 3.54Å
11G97.9Very high97.6Very high38 Ų3841 Ų4139%0.39224%0.235SC..THydrogen-bonded Turntrans92.4-9.8-176.100000114.9E9 K57E9-G11 PolarHBondContact O-N 3.08Å; G11-K57 PolarHBondContact O-NZ 2.85Å
12D98.6Very high98.3Very high39 Ų3935.8 Ų35.821%0.20921%0.21CC..SBendtrans-68.4-36.7172.7-83.3-40.1000112.7A8 E9 R38 V40 T50A8-D12 HydrophobicContact CB-CB 4.02Å; E9-D12 PolarHBondContact N-OD2 3.02Å; E9-D12 VanDerWaalsContact O-CB 3.31Å; E9-D12 WeakPolarHBondContact O-CB 3.31Å; E9-D12 PolarHBondContact O-N 3.16Å; D12-R38 PolarHBondContact O-NH2 3.29Å; D12-R38 IonicContact OD1-CZ 2.91Å; D12-R38 IonicContact OD1-NH1 2.7Å; D12-R38 PolarHBondContact OD1-NH1 3.13Å; D12-R38 IonicContact OD1-NH2 3.45Å; D12-R38 PolarHBondContact OD1-NH2 2.92Å; D12-V40 HydrophobicContact CB-CB 4.32Å; D12-V40 HydrophobicContact CB-CG1 4.42Å; D12-T50 WeakPolarHBondContact O-CB 3.28Å; D12-T50 WeakPolarHBondContact O-CG2 3.37Å; D12-T50 PolarHBondContact O-OG1 3.45Å
13F98.9Very high98.4Very high6 Ų635.1 Ų35.13%0.02620%0.202CC..SBendtrans-85.4151.8171.4-68.5-88.7000111.4I6 A8 V17 V40 S59 M61 L77 F81 V83I6-F13 HydrophobicContact CG2-CE2 3.63Å; I6-F13 HydrophobicContact CG2-CZ 3.78Å; A8-F13 HydrophobicContact CB-CD2 4.48Å; A8-F13 HydrophobicContact CB-CE2 3.82Å; F13-V17 HydrophobicContact CD1-CG2 4.15Å; F13-V40 HydrophobicContact CD1-CG2 4.28Å; F13-V40 HydrophobicContact CE1-CG2 3.7Å; F13-V40 HydrophobicContact CE2-CG2 4.04Å; F13-V40 HydrophobicContact CZ-CG2 3.57Å; F13-S59 WeakPolarHBondContact CA-OG 3.35Å; F13-M61 HydrophobicContact CE1-CB 4.36Å; F13-M61 HydrophobicContact CE1-SD 3.85Å; F13-M61 HydrophobicContact CZ-SD 3.78Å; F13-L77 HydrophobicContact CD1-CD2 3.65Å; F13-L77 HydrophobicContact CD2-CD2 3.94Å; F13-L77 HydrophobicContact CE1-CD2 3.65Å; F13-L77 HydrophobicContact CE2-CD2 3.94Å; F13-L77 HydrophobicContact CG-CD2 3.8Å; F13-L77 HydrophobicContact CZ-CD2 3.79Å; F13-F81 HydrophobicContact CB-CB 4.45Å; F13-F81 HydrophobicContact CD2-CB 4Å; F13-F81 AromaticContact CD2-CD1 3.81Å; F13-F81 HydrophobicContact CD2-CD1 3.81Å; F13-F81 HydrophobicContact CD2-CE1 4.46Å; F13-F81 AromaticContact CD2-CG 3.84Å; F13-F81 HydrophobicContact CD2-CG 3.84Å; F13-F81 HydrophobicContact CE2-CD1 4.17Å; F13-F81 HydrophobicContact CE2-CE1 4.41Å; F13-F81 HydrophobicContact CE2-CG 4.25Å; F13-V83 HydrophobicContact CB-CG2 4.13Å
14A98.8Very high98.4Very high4 Ų438.6 Ų38.63%0.03322%0.219CC..  trans-70.2165.5159.800000110V16 K57 S59A14-V16 PolarHBondContact O-N 3.18Å; A14-K57 HydrophobicContact CB-CB 4.48Å; A14-K57 HydrophobicContact CB-CD 4.41Å; A14-K57 HydrophobicContact CB-CG 4.05Å; A14-K57 VanDerWaalsContact CB-O 3.31Å; A14-K57 WeakPolarHBondContact CB-O 3.32Å; A14-S59 PolarHBondContact N-OG 3.27Å
15D98.7Very high98.3Very high67 Ų6734.4 Ų34.436%0.35819%0.19SC..SBendtrans-68-13.1170.366.6-34.9000113.3R56 K84 K85D15-R56 VanDerWaalsContact CG-NH2 3.31Å; D15-R56 IonicContact OD1-CZ 3.89Å; D15-R56 IonicContact OD1-NH1 3.44Å; D15-R56 PolarHBondContact OD1-NH1 3.48Å; D15-R56 IonicContact OD1-NH2 3.04Å; D15-R56 PolarHBondContact OD1-NH2 3.1Å; D15-R56 IonicContact OD2-NH2 3.76Å; D15-R56 PolarHBondContact OD2-NH2 3.04Å; D15-K84 HydrophobicContact CB-CB 4.48Å; D15-K84 HydrophobicContact CB-CG 4.14Å; D15-K84 PolarHBondContact O-N 3.12Å; D15-K85 PolarHBondContact O-N 2.94Å
16V98.9Very high98.3Very high0 Ų032.6 Ų32.60%018%0.181CC..EExtended strand (participates in β ladder)trans-123.4128.4174.7-174.50000109.8A14 L18 R56 I58 S59 K85 I87 V233A14-V16 PolarHBondContact O-N 3.18Å; V16-L18 HydrophobicContact CG1-CD1 4.48Å; V16-R56 VanDerWaalsContact CG2-CZ 3.5Å; V16-I58 HydrophobicContact CB-CD1 4.29Å; V16-I58 HydrophobicContact CG1-CD1 4.47Å; V16-S59 PolarHBondContact O-N 3.36Å; V16-K85 WeakPolarHBondContact CA-O 3.46Å; V16-K85 HydrophobicContact CB-CB 4.5Å; V16-K85 HydrophobicContact CG1-CB 4.18Å; V16-K85 HydrophobicContact CG2-CB 4.03Å; V16-K85 HydrophobicContact CG2-CD 4.05Å; V16-K85 HydrophobicContact CG2-CG 4.39Å; V16-I87 HydrophobicContact CG1-CD1 4.37Å; V16-V233 HydrophobicContact CB-CG1 4.45Å; V16-V233 HydrophobicContact CG1-CG1 4.41Å; V16-V233 HydrophobicContact CG1-CG2 3.73Å; V16-V233 HydrophobicContact CG2-CG1 4Å
17V99Very high98.3Very high0 Ų036.7 Ų36.70%020%0.199CC..EExtended strand (participates in β ladder)trans-122122.8177.2-171.40000109.8F13 M19 S59 M61 L77 V83 K85 I86 I87F13-V17 HydrophobicContact CD1-CG2 4.15Å; V17-M19 HydrophobicContact CB-CG 4.37Å; V17-M19 HydrophobicContact CG1-CG 3.74Å; V17-M19 HydrophobicContact CG1-SD 4.49Å; V17-S59 WeakPolarHBondContact CA-O 3.17Å; V17-M61 HydrophobicContact CG1-CB 4.17Å; V17-L77 HydrophobicContact CB-CD1 4.42Å; V17-L77 HydrophobicContact CG1-CD1 4.18Å; V17-L77 HydrophobicContact CG2-CD1 4.31Å; V17-L77 HydrophobicContact CG2-CD2 4.42Å; V17-V83 HydrophobicContact CB-CG1 4.31Å; V17-V83 HydrophobicContact CG2-CB 4.29Å; V17-V83 HydrophobicContact CG2-CG1 3.65Å; V17-V83 HydrophobicContact CG2-CG2 3.58Å; V17-K85 PolarHBondContact N-O 2.82Å; V17-I86 HydrophobicContact CB-CD1 4.15Å; V17-I87 PolarHBondContact O-N 2.89Å
18L98.9Very high98.2Very high0 Ų033.5 Ų33.50%018%0.179CC..EExtended strand (participates in β ladder)trans-79.1134.7164.1-88.863.6000109V16 I58 S59 V60 M61 I87 V89 I226 A229 L230V16-L18 HydrophobicContact CG1-CD1 4.48Å; L18-I58 HydrophobicContact CD1-CG2 4.32Å; L18-S59 PolarHBondContact N-O 3.44Å; L18-V60 HydrophobicContact CB-CB 4.34Å; L18-V60 HydrophobicContact CB-CG2 4.14Å; L18-V60 CarbonylContact O-C 3.59Å; L18-V60 WeakPolarHBondContact O-CA 3.47Å; L18-V60 WeakPolarHBondContact O-CG2 3.48Å; L18-M61 PolarHBondContact O-N 3.33Å; L18-I87 CarbonylContact C-O 3.53Å; L18-I87 VanDerWaalsContact CA-O 3.28Å; L18-I87 WeakPolarHBondContact CA-O 3.41Å; L18-I87 HydrophobicContact CD1-CB 4.26Å; L18-I87 HydrophobicContact CD1-CD1 4.27Å; L18-I87 HydrophobicContact CG-CB 4.33Å; L18-V89 HydrophobicContact CB-CG2 4.34Å; L18-V89 HydrophobicContact CD2-CG1 4.36Å; L18-V89 HydrophobicContact CG-CG1 4.35Å; L18-I226 HydrophobicContact CD2-CG2 4.5Å; L18-A229 HydrophobicContact CD2-CB 3.77Å; L18-A229 HydrophobicContact CG-CB 4.14Å; L18-L230 HydrophobicContact CD1-CD2 4.46Å; L18-L230 HydrophobicContact CD2-CD2 3.9Å; L18-L230 HydrophobicContact CD2-CG 4.03Å
19M98.9Very high98.2Very high0 Ų033.3 Ų33.30%018%0.178CC..EExtended strand (participates in β ladder)trans-131.4100.3-176.8-55.7-167.484.800112.8V17 M61 H63 T74 L77 I86 I87 R88 V89V17-M19 HydrophobicContact CB-CG 4.37Å; V17-M19 HydrophobicContact CG1-CG 3.74Å; V17-M19 HydrophobicContact CG1-SD 4.49Å; M19-M61 VanDerWaalsContact CA-O 3.24Å; M19-M61 WeakPolarHBondContact CA-O 3.35Å; M19-M61 WeakPolarHBondContact CB-O 3.45Å; M19-M61 HydrophobicContact CE-CB 4.4Å; M19-H63 HydrophobicContact CB-CB 4.46Å; M19-H63 HydrophobicContact CE-CB 3.76Å; M19-H63 PolarHBondContact O-CD2 2.87Å; M19-T74 HydrophobicContact SD-CG2 3.7Å; M19-L77 HydrophobicContact CE-CD1 3.55Å; M19-L77 HydrophobicContact SD-CD1 3.73Å; M19-I86 HydrophobicContact CG-CG2 4.24Å; M19-I86 HydrophobicContact SD-CD1 4Å; M19-I86 HydrophobicContact SD-CG2 3.93Å; M19-I87 PolarHBondContact N-O 2.89Å; M19-R88 VanDerWaalsContact O-CA 3.31Å; M19-R88 WeakPolarHBondContact O-CA 3.44Å; M19-V89 PolarHBondContact O-N 3.4Å
20P98.5Very high98.3Very high0 Ų028.7 Ų28.70%016%0.156CC..  trans-76.3161.9160.433.4-35.8000111R25 A26 I29 M61 G62 H63 V89P20-R25 HydrophobicContact CB-CB 3.97Å; P20-R25 HydrophobicContact CB-CG 4.04Å; P20-R25 HydrophobicContact CG-CB 4.15Å; P20-R25 HydrophobicContact CG-CG 4.41Å; P20-A26 HydrophobicContact CG-CB 3.79Å; P20-I29 HydrophobicContact CB-CD1 4.45Å; P20-I29 HydrophobicContact CG-CD1 4.01Å; P20-M61 WeakPolarHBondContact CD-O 3.42Å; P20-G62 CarbonylContact O-C 3.59Å; P20-G62 VanDerWaalsContact O-CA 3.26Å; P20-G62 WeakPolarHBondContact O-CA 3.34Å; P20-H63 VanDerWaalsContact C-CD2 3.45Å; P20-H63 PolarHBondContact O-CD2 3.28Å; P20-H63 VanDerWaalsContact O-CD2 3.23Å; P20-H63 PolarHBondContact O-N 3.45Å; P20-V89 WeakPolarHBondContact CA-O 3.13Å; P20-V89 HydrophobicContact CB-CG2 4.19Å
21G98.2Very high98.3Very high14 Ų1429.2 Ų29.214%0.14416%0.158CC..SBendtrans-71.2-38.2171.900000113H63 G64G21-H63 WeakPolarHBondContact CA-CE1 3.32Å; G21-H63 WeakPolarHBondContact CA-NE2 3.5Å; G21-H63 PolarHBondContact N-NE2 3.25Å; G21-G64 VanDerWaalsContact CA-O 3.29Å; G21-G64 WeakPolarHBondContact CA-O 3.32Å; G21-G64 WeakPolarHBondContact O-CA 3.43Å; G21-G64 PolarHBondContact O-N 3.34Å
22D97.5Very high98.3Very high51 Ų5130.7 Ų30.727%0.27316%0.159SC..SBendtrans-85119.5-178.8176.710.1000111.4L24 R25 A26D22-L24 PolarHBondContact O-N 2.91Å; D22-L24 WeakPolarHBondContact OD1-CB 3.18Å; D22-L24 PolarHBondContact OD1-N 3.47Å; D22-R25 HydrophobicContact CB-CB 3.97Å; D22-R25 WeakPolarHBondContact O-CA 3.47Å; D22-R25 WeakPolarHBondContact O-CB 3.06Å; D22-R25 PolarHBondContact O-N 2.7Å; D22-A26 PolarHBondContact O-N 2.96Å; D22-A26 VanDerWaalsContact O-N 3.08Å
23P98.1Very high98.3Very high27 Ų2730.3 Ų30.318%0.17516%0.156CC..Hα-helixtrans-63.5-25.5175.626.7-34.6000113.3R25 A26 K27 G45 M46 L47P23-R25 VanDerWaalsContact C-N 3.3Å; P23-A26 WeakPolarHBondContact O-CB 3.48Å; P23-A26 PolarHBondContact O-N 2.93Å; P23-K27 PolarHBondContact O-N 3.11Å; P23-G45 WeakPolarHBondContact CB-O 3.48Å; P23-G45 WeakPolarHBondContact CG-O 3.28Å; P23-M46 HydrophobicContact CB-SD 4.06Å; P23-M46 HydrophobicContact CG-SD 4.22Å; P23-L47 HydrophobicContact CB-CB 4.01Å; P23-L47 HydrophobicContact CB-CG 4.18Å
24L97Very high98.3Very high89 Ų8930.8 Ų30.847%0.46616%0.158SC..Hα-helixtrans-71.8-28.9173.4-57.2-179.3000111.7D22 Y28 L47D22-L24 PolarHBondContact O-N 2.91Å; D22-L24 WeakPolarHBondContact OD1-CB 3.18Å; D22-L24 PolarHBondContact OD1-N 3.47Å; L24-Y28 PolarHBondContact O-N 3.02Å; L24-L47 HydrophobicContact CD2-CD1 4.49Å
25R96.7Very high98.3Very high20 Ų2036.5 Ų36.58%0.07518%0.184CC..Hα-helixtrans-71.4-35.6168.6-166.3-178.4-55.2165.64.7111.3P20 D22 P23 K27 Y28 I29 R218P20-R25 HydrophobicContact CB-CB 3.97Å; P20-R25 HydrophobicContact CB-CG 4.04Å; P20-R25 HydrophobicContact CG-CB 4.15Å; P20-R25 HydrophobicContact CG-CG 4.41Å; D22-R25 HydrophobicContact CB-CB 3.97Å; D22-R25 WeakPolarHBondContact O-CA 3.47Å; D22-R25 WeakPolarHBondContact O-CB 3.06Å; D22-R25 PolarHBondContact O-N 2.7Å; P23-R25 VanDerWaalsContact C-N 3.3Å; R25-K27 VanDerWaalsContact C-N 3.32Å; R25-K27 PolarHBondContact O-N 3.2Å; R25-Y28 WeakPolarHBondContact O-CB 3.35Å; R25-Y28 PolarHBondContact O-N 2.93Å; R25-I29 HydrophobicContact CG-CD1 4.18Å; R25-I29 WeakPolarHBondContact O-CD1 3.44Å; R25-I29 VanDerWaalsContact O-CG1 3.25Å; R25-I29 WeakPolarHBondContact O-CG1 3.33Å; R25-I29 PolarHBondContact O-N 2.94Å; R25-R218 PolarHBondContact NE-O 3.2Å; R25-R218 PolarHBondContact NH2-O 2.86Å; R25-R218 VanDerWaalsContact NH2-O 3.15Å
26A98.3Very high98.3Very high0 Ų040.5 Ų40.50%021%0.206CC..Hα-helixtrans-60.7-44.317300000111.2P20 D22 P23 I29 A30 V60P20-A26 HydrophobicContact CG-CB 3.79Å; D22-A26 PolarHBondContact O-N 2.96Å; D22-A26 VanDerWaalsContact O-N 3.08Å; P23-A26 WeakPolarHBondContact O-CB 3.48Å; P23-A26 PolarHBondContact O-N 2.93Å; A26-I29 PolarHBondContact O-N 2.6Å; A26-A30 PolarHBondContact O-N 2.98Å; A26-V60 HydrophobicContact CB-CG2 4Å; A26-V60 WeakPolarHBondContact O-CG1 3.29Å
27K98.2Very high98.3Very high86 Ų8642.7 Ų42.737%0.37422%0.223SC..Hα-helixtrans-58.9-48.7172.5-177.9174.6176.21760112.2P23 R25 I29 A30 E31 L47 F49P23-K27 PolarHBondContact O-N 3.11Å; R25-K27 VanDerWaalsContact C-N 3.32Å; R25-K27 PolarHBondContact O-N 3.2Å; K27-I29 VanDerWaalsContact C-N 3.31Å; K27-I29 PolarHBondContact O-N 3.46Å; K27-A30 PolarHBondContact O-N 3.21Å; K27-E31 WeakPolarHBondContact CE-OE1 3.48Å; K27-E31 HydrophobicContact CG-CG 4.37Å; K27-E31 IonicContact NZ-OE1 2.72Å; K27-E31 WeakPolarHBondContact O-CG 3.42Å; K27-E31 PolarHBondContact O-N 3.47Å; K27-L47 HydrophobicContact CB-CD1 4.07Å; K27-L47 HydrophobicContact CD-CD1 4.23Å; K27-F49 VanDerWaalsContact CA-CE2 3.42Å; K27-F49 HydrophobicContact CB-CE2 3.73Å; K27-F49 HydrophobicContact CB-CZ 3.83Å; K27-F49 HydrophobicContact CD-CZ 4.49Å; K27-F49 HydrophobicContact CG-CE2 4.29Å; K27-F49 HydrophobicContact CG-CZ 3.91Å
28Y97.7Very high98.3Very high40 Ų4047.8 Ų47.816%0.15724%0.243CC..Hα-helixtrans-55.5-45.4176.2171.4-102000112.4L24 R25 E31 T32 F33 Q219 T220 N223L24-Y28 PolarHBondContact O-N 3.02Å; R25-Y28 WeakPolarHBondContact O-CB 3.35Å; R25-Y28 PolarHBondContact O-N 2.93Å; Y28-E31 PolarHBondContact O-N 3.05Å; Y28-T32 WeakPolarHBondContact CD2-OG1 3.32Å; Y28-T32 HydrophobicContact CE2-CG2 4.48Å; Y28-T32 WeakPolarHBondContact CE2-OG1 3.45Å; Y28-T32 WeakPolarHBondContact O-CB 3.34Å; Y28-T32 PolarHBondContact O-N 3.46Å; Y28-T32 PolarHBondContact O-OG1 3.05Å; Y28-F33 HydrophobicContact CE1-CE2 4.24Å; Y28-Q219 VanDerWaalsContact CD1-O 3.27Å; Y28-Q219 WeakPolarHBondContact CD1-O 3.36Å; Y28-T220 HydrophobicContact CD2-CG2 4.04Å; Y28-T220 HydrophobicContact CE2-CG2 4.05Å; Y28-T220 PolarHBondContact OH-O 3.39Å; Y28-N223 WeakPolarHBondContact CE1-OD1 3.31Å; Y28-N223 PolarHBondContact OH-ND2 2.94Å; Y28-N223 PolarHBondContact OH-OD1 3.46Å
29I98.6Very high98.3Very high1 Ų152.3 Ų52.31%0.00526%0.264CS..Hα-helixtrans-63.2-44.9179-67.8160.5000110.7P20 R25 A26 K27 T32 F33 V60 V89 I226P20-I29 HydrophobicContact CB-CD1 4.45Å; P20-I29 HydrophobicContact CG-CD1 4.01Å; R25-I29 HydrophobicContact CG-CD1 4.18Å; R25-I29 WeakPolarHBondContact O-CD1 3.44Å; R25-I29 VanDerWaalsContact O-CG1 3.25Å; R25-I29 WeakPolarHBondContact O-CG1 3.33Å; R25-I29 PolarHBondContact O-N 2.94Å; A26-I29 PolarHBondContact O-N 2.6Å; K27-I29 VanDerWaalsContact C-N 3.31Å; K27-I29 PolarHBondContact O-N 3.46Å; I29-T32 PolarHBondContact O-N 3.05Å; I29-F33 HydrophobicContact CG2-CD2 4.27Å; I29-F33 WeakPolarHBondContact O-CB 3.31Å; I29-F33 PolarHBondContact O-N 3.35Å; I29-V60 HydrophobicContact CB-CG1 4.45Å; I29-V60 HydrophobicContact CB-CG2 3.97Å; I29-V60 HydrophobicContact CD1-CG2 3.94Å; I29-V60 HydrophobicContact CG2-CB 4.2Å; I29-V60 HydrophobicContact CG2-CG1 4.23Å; I29-V60 HydrophobicContact CG2-CG2 3.86Å; I29-V89 HydrophobicContact CD1-CG2 4.08Å; I29-I226 HydrophobicContact CD1-CD1 3.53Å; I29-I226 HydrophobicContact CD1-CG1 4.28Å; I29-I226 HydrophobicContact CG1-CD1 3.87Å; I29-I226 HydrophobicContact CG1-CG1 4.06Å; I29-I226 HydrophobicContact CG1-CG2 4.31Å; I29-I226 HydrophobicContact CG2-CG2 3.94Å
30A98.7Very high98.3Very high1 Ų153 Ų531%0.00827%0.268CS..Hα-helixtrans-60-49.1178.600000111.6A26 K27 T32 L34 A37 F49 V60A26-A30 PolarHBondContact O-N 2.98Å; K27-A30 PolarHBondContact O-N 3.21Å; A30-T32 VanDerWaalsContact C-N 3.33Å; A30-T32 PolarHBondContact O-N 3.28Å; A30-L34 HydrophobicContact CB-CD1 4.46Å; A30-L34 WeakPolarHBondContact O-CB 3.25Å; A30-L34 PolarHBondContact O-N 3.32Å; A30-L34 VanDerWaalsContact O-N 3.14Å; A30-A37 HydrophobicContact CB-CB 4.21Å; A30-F49 HydrophobicContact CB-CB 3.6Å; A30-F49 HydrophobicContact CB-CD1 4.07Å; A30-F49 HydrophobicContact CB-CD2 3.84Å; A30-F49 HydrophobicContact CB-CG 3.56Å; A30-V60 HydrophobicContact CB-CG1 3.76Å
31E98.3Very high98.3Very high131 Ų13153.1 Ų53.161%0.61227%0.269SS*.Hα-helixtrans-69.4-28.5-178.2-68.8175.1161.100113.4K27 Y28K27-E31 WeakPolarHBondContact CE-OE1 3.48Å; K27-E31 HydrophobicContact CG-CG 4.37Å; K27-E31 IonicContact NZ-OE1 2.72Å; K27-E31 WeakPolarHBondContact O-CG 3.42Å; K27-E31 PolarHBondContact O-N 3.47Å; Y28-E31 PolarHBondContact O-N 3.05Å
32T98.2Very high98.3Very high69 Ų6956.6 Ų56.642%0.42328%0.284SS..Hα-helixtrans-93.6-35.2-173.9-54.70000112.9Y28 I29 A30Y28-T32 WeakPolarHBondContact CD2-OG1 3.32Å; Y28-T32 HydrophobicContact CE2-CG2 4.48Å; Y28-T32 WeakPolarHBondContact CE2-OG1 3.45Å; Y28-T32 WeakPolarHBondContact O-CB 3.34Å; Y28-T32 PolarHBondContact O-N 3.46Å; Y28-T32 PolarHBondContact O-OG1 3.05Å; I29-T32 PolarHBondContact O-N 3.05Å; A30-T32 VanDerWaalsContact C-N 3.33Å; A30-T32 PolarHBondContact O-N 3.28Å
33F98.5Very high98.3Very high31 Ų3155.9 Ų55.914%0.13628%0.281CS..Hα-helixtrans-117.6-19.8-169.4-61.8-89000114.3Y28 I29 Y53 N223 I226 K227 L230Y28-F33 HydrophobicContact CE1-CE2 4.24Å; I29-F33 HydrophobicContact CG2-CD2 4.27Å; I29-F33 WeakPolarHBondContact O-CB 3.31Å; I29-F33 PolarHBondContact O-N 3.35Å; F33-Y53 WeakPolarHBondContact O-CD2 3.45Å; F33-N223 HydrophobicContact CZ-CB 3.96Å; F33-I226 HydrophobicContact CD1-CG2 4.15Å; F33-I226 HydrophobicContact CD2-CB 4.49Å; F33-I226 HydrophobicContact CD2-CG2 3.64Å; F33-I226 HydrophobicContact CE1-CB 4.43Å; F33-I226 HydrophobicContact CE1-CG2 4.17Å; F33-I226 HydrophobicContact CE2-CB 4.03Å; F33-I226 HydrophobicContact CE2-CG1 4.4Å; F33-I226 HydrophobicContact CE2-CG2 3.66Å; F33-I226 HydrophobicContact CG-CG2 3.9Å; F33-I226 HydrophobicContact CZ-CB 3.99Å; F33-I226 HydrophobicContact CZ-CG2 3.93Å; F33-K227 HydrophobicContact CE1-CG 4Å; F33-L230 HydrophobicContact CB-CD1 3.62Å; F33-L230 HydrophobicContact CD1-CD1 3.95Å; F33-L230 HydrophobicContact CG-CD1 3.93Å
34L98.8Very high98.3Very high15 Ų1564 Ų648%0.07931%0.308CS..  trans-104.1133.8-176.1-54.3-175.3000111.3A30 A37 T52 I58 V60 L230A30-L34 HydrophobicContact CB-CD1 4.46Å; A30-L34 WeakPolarHBondContact O-CB 3.25Å; A30-L34 PolarHBondContact O-N 3.32Å; A30-L34 VanDerWaalsContact O-N 3.14Å; L34-A37 HydrophobicContact CB-CB 4.08Å; L34-T52 WeakPolarHBondContact CA-O 3.45Å; L34-I58 HydrophobicContact CD1-CG2 4.44Å; L34-I58 HydrophobicContact CD2-CB 3.98Å; L34-I58 HydrophobicContact CD2-CG2 3.99Å; L34-V60 HydrophobicContact CD1-CG1 4.02Å; L34-L230 HydrophobicContact CD2-CD2 4.36Å
35E98.8Very high98.4Very high124 Ų12461.8 Ų61.858%0.57931%0.307SS*.EExtended strand (participates in β ladder)trans-80.9148.1166.3-64.9173.6-179.500109.6A37 G51 T52E35-A37 PolarHBondContact O-N 3.3Å; E35-A37 VanDerWaalsContact O-N 3.08Å; E35-G51 CarbonylContact O-C 3.5Å; E35-G51 VanDerWaalsContact O-CA 3.3Å; E35-G51 WeakPolarHBondContact O-CA 3.22Å; E35-T52 PolarHBondContact N-O 3.03Å; E35-T52 PolarHBondContact O-N 3.46Å; E35-T52 PolarHBondContact O-OG1 3.48Å
36D98.4Very high98.5Very high152 Ų15261.7 Ų61.781%0.81331%0.308SS*.EExtended strand (participates in β ladder)trans49.935.3178.9-58.5-40.1000114.2R38D36-R38 PolarHBondContact O-N 3.04Å
37A98.7Very high98.5Very high45 Ų4562.9 Ų62.937%0.37231%0.314SS..EExtended strand (participates in β ladder)trans-65.9126.6-179.100000111.4A30 L34 E35 T50A30-A37 HydrophobicContact CB-CB 4.21Å; L34-A37 HydrophobicContact CB-CB 4.08Å; E35-A37 PolarHBondContact O-N 3.3Å; E35-A37 VanDerWaalsContact O-N 3.08Å; A37-T50 WeakPolarHBondContact CA-O 3.2Å
38R98.7Very high98.5Very high108 Ų10858.8 Ų58.841%0.40830%0.296SS..EExtended strand (participates in β ladder)trans-119.9143172.365.5179.2-178.697.1-3.9110.9D12 D36 V40 F49 T50D12-R38 PolarHBondContact O-NH2 3.29Å; D12-R38 IonicContact OD1-CZ 2.91Å; D12-R38 IonicContact OD1-NH1 2.7Å; D12-R38 PolarHBondContact OD1-NH1 3.13Å; D12-R38 IonicContact OD1-NH2 3.45Å; D12-R38 PolarHBondContact OD1-NH2 2.92Å; D36-R38 PolarHBondContact O-N 3.04Å; R38-V40 HydrophobicContact CG-CG1 4.12Å; R38-F49 CarbonylContact O-C 3.35Å; R38-F49 WeakPolarHBondContact O-CA 3.46Å; R38-T50 PolarHBondContact N-O 3.18Å; R38-T50 PolarHBondContact O-N 2.94Å
39E98.8Very high98.6Very high94 Ų9457.7 Ų57.744%0.43929%0.292SS..EExtended strand (participates in β ladder)trans-68.4132.5169.4-170.6176.8113.900109.5N42 G48 F49E39-N42 WeakPolarHBondContact OE1-CB 3.31Å; E39-N42 PolarHBondContact OE1-ND2 3.29Å; E39-G48 CarbonylContact C-O 3.51Å; E39-G48 WeakPolarHBondContact CA-O 3.39Å; E39-F49 HydrophobicContact CB-CD1 3.97Å; E39-F49 HydrophobicContact CB-CE1 3.76Å; E39-F49 HydrophobicContact CG-CD1 4.47Å; E39-F49 HydrophobicContact CG-CE1 4.06Å; E39-F49 HydrophobicContact CG-CZ 4.46Å
40V98.8Very high98.6Very high14 Ų1457.9 Ų57.99%0.08529%0.293CS..EExtended strand (participates in β ladder)trans-120.4-15.6178.8-53.20000112.7A8 D12 F13 R38 G48A8-V40 WeakPolarHBondContact CB-O 3.29Å; D12-V40 HydrophobicContact CB-CB 4.32Å; D12-V40 HydrophobicContact CB-CG1 4.42Å; F13-V40 HydrophobicContact CD1-CG2 4.28Å; F13-V40 HydrophobicContact CE1-CG2 3.7Å; F13-V40 HydrophobicContact CE2-CG2 4.04Å; F13-V40 HydrophobicContact CZ-CG2 3.57Å; R38-V40 HydrophobicContact CG-CG1 4.12Å; V40-G48 PolarHBondContact N-O 3.07Å
41N98.8Very high98.6Very high3 Ų358.1 Ų58.12%0.01630%0.296CS..EExtended strand (participates in β ladder)trans-149.7145.6174.3-174.855000111.7I6 N7 V43 M46 L47 G48 M61I6-N41 WeakPolarHBondContact CA-OD1 3.38Å; I6-N41 HydrophobicContact CG2-CB 4.02Å; N7-N41 PolarHBondContact N-OD1 2.86Å; N41-V43 WeakPolarHBondContact OD1-CG2 3.45Å; N41-V43 PolarHBondContact OD1-N 3.06Å; N41-M46 PolarHBondContact ND2-O 2.95Å; N41-L47 WeakPolarHBondContact O-CA 3.25Å; N41-G48 PolarHBondContact N-O 2.72Å; N41-G48 PolarHBondContact O-N 3.45Å; N41-M61 WeakPolarHBondContact ND2-CE 3.21Å
42N98.3Very high98.6Very high87 Ų8753.5 Ų53.547%0.46528%0.277SS..  trans-145.512170.159.125.8000113.6E39 R44 G45 L47E39-N42 WeakPolarHBondContact OE1-CB 3.31Å; E39-N42 PolarHBondContact OE1-ND2 3.29Å; N42-R44 PolarHBondContact O-N 2.81Å; N42-G45 WeakPolarHBondContact O-CA 3.47Å; N42-G45 PolarHBondContact O-N 2.77Å; N42-L47 HydrophobicContact CB-CD2 3.99Å
43V98Very high98.7Very high36 Ų3651.7 Ų51.722%0.21826%0.262CS..G310 helixtrans-56.7131.3176.11740000109.5H5 N7 N41 G45 M46H5-V43 WeakPolarHBondContact O-CB 3.49Å; N7-V43 HydrophobicContact CB-CG2 3.43Å; N7-V43 VanDerWaalsContact CB-CG2 3.43Å; N41-V43 WeakPolarHBondContact OD1-CG2 3.45Å; N41-V43 PolarHBondContact OD1-N 3.06Å; V43-G45 PolarHBondContact O-N 2.83Å; V43-G45 VanDerWaalsContact O-N 3.11Å; V43-M46 WeakPolarHBondContact O-CB 3.48Å; V43-M46 PolarHBondContact O-N 2.92Å
44R98.2Very high98.6Very high198 Ų19856.2 Ų56.275%0.74728%0.282SS*.G310 helixtrans57.617.5-174.4-60.9170.6178.6-85.12.1114.6N42 M46N42-R44 PolarHBondContact O-N 2.81Å; R44-M46 PolarHBondContact O-N 3.5Å
45G98Very high98.6Very high42 Ų4258.6 Ų58.643%0.43331%0.31SS..G310 helixtrans72.611.3-171.900000113.7P23 N42 V43 L47P23-G45 WeakPolarHBondContact CB-O 3.48Å; P23-G45 WeakPolarHBondContact CG-O 3.28Å; N42-G45 WeakPolarHBondContact O-CA 3.47Å; N42-G45 PolarHBondContact O-N 2.77Å; V43-G45 PolarHBondContact O-N 2.83Å; V43-G45 VanDerWaalsContact O-N 3.11Å; G45-L47 VanDerWaalsContact C-N 3.31Å; G45-L47 PolarHBondContact O-N 3Å
46M98.8Very high98.6Very high18 Ų1854 Ų549%0.08929%0.287CS..  trans-82.678178.5-161.460.764.200110.7P23 N41 V43 R44 G48 M61 G62 Y73P23-M46 HydrophobicContact CB-SD 4.06Å; P23-M46 HydrophobicContact CG-SD 4.22Å; N41-M46 PolarHBondContact ND2-O 2.95Å; V43-M46 WeakPolarHBondContact O-CB 3.48Å; V43-M46 PolarHBondContact O-N 2.92Å; R44-M46 PolarHBondContact O-N 3.5Å; M46-G48 PolarHBondContact O-N 3.29Å; M46-M61 HydrophobicContact CB-CE 4.31Å; M46-M61 HydrophobicContact CG-CE 3.82Å; M46-G62 WeakPolarHBondContact CG-O 3.34Å; M46-G62 VanDerWaalsContact SD-CA 3.51Å; M46-G62 VanDerWaalsContact SD-O 3.34Å; M46-Y73 HydrophobicContact CB-CE1 4.04Å; M46-Y73 HydrophobicContact CE-CE2 3.97Å; M46-Y73 HydrophobicContact CG-CD1 4.4Å; M46-Y73 HydrophobicContact CG-CE1 3.79Å; M46-Y73 HydrophobicContact CG-CE2 4.07Å
47L98.8Very high98.6Very high26 Ų2651 Ų5114%0.13627%0.267CS..  trans-58.4131.9-173.4-58.6176.4000112P23 L24 K27 N41 N42 G45 F49 M61 G62P23-L47 HydrophobicContact CB-CB 4.01Å; P23-L47 HydrophobicContact CB-CG 4.18Å; L24-L47 HydrophobicContact CD2-CD1 4.49Å; K27-L47 HydrophobicContact CB-CD1 4.07Å; K27-L47 HydrophobicContact CD-CD1 4.23Å; N41-L47 WeakPolarHBondContact O-CA 3.25Å; N42-L47 HydrophobicContact CB-CD2 3.99Å; G45-L47 VanDerWaalsContact C-N 3.31Å; G45-L47 PolarHBondContact O-N 3Å; L47-F49 HydrophobicContact CB-CE2 3.62Å; L47-F49 HydrophobicContact CB-CZ 4.04Å; L47-F49 HydrophobicContact CD1-CE2 4.4Å; L47-F49 HydrophobicContact CD1-CZ 4.27Å; L47-M61 WeakPolarHBondContact O-CA 3.28Å; L47-G62 PolarHBondContact O-N 3.26Å
48G98.9Very high98.6Very high0 Ų049 Ų490%025%0.25CC..EExtended strand (participates in β ladder)trans-129.7141.4172.800000110.7E39 V40 N41 M46 V60E39-G48 CarbonylContact C-O 3.51Å; E39-G48 WeakPolarHBondContact CA-O 3.39Å; V40-G48 PolarHBondContact N-O 3.07Å; N41-G48 PolarHBondContact N-O 2.72Å; N41-G48 PolarHBondContact O-N 3.45Å; M46-G48 PolarHBondContact O-N 3.29Å; G48-V60 CarbonylContact C-O 3.57Å; G48-V60 WeakPolarHBondContact CA-O 3.33Å
49F98.9Very high98.6Very high16 Ų1643.9 Ų43.97%0.0723%0.231CC..EExtended strand (participates in β ladder)trans-134.8154.2-177.9-56.8-92.6000111.1K27 A30 R38 E39 L47 S59 V60K27-F49 VanDerWaalsContact CA-CE2 3.42Å; K27-F49 HydrophobicContact CB-CE2 3.73Å; K27-F49 HydrophobicContact CB-CZ 3.83Å; K27-F49 HydrophobicContact CD-CZ 4.49Å; K27-F49 HydrophobicContact CG-CE2 4.29Å; K27-F49 HydrophobicContact CG-CZ 3.91Å; A30-F49 HydrophobicContact CB-CB 3.6Å; A30-F49 HydrophobicContact CB-CD1 4.07Å; A30-F49 HydrophobicContact CB-CD2 3.84Å; A30-F49 HydrophobicContact CB-CG 3.56Å; R38-F49 CarbonylContact O-C 3.35Å; R38-F49 WeakPolarHBondContact O-CA 3.46Å; E39-F49 HydrophobicContact CB-CD1 3.97Å; E39-F49 HydrophobicContact CB-CE1 3.76Å; E39-F49 HydrophobicContact CG-CD1 4.47Å; E39-F49 HydrophobicContact CG-CE1 4.06Å; E39-F49 HydrophobicContact CG-CZ 4.46Å; L47-F49 HydrophobicContact CB-CE2 3.62Å; L47-F49 HydrophobicContact CB-CZ 4.04Å; L47-F49 HydrophobicContact CD1-CE2 4.4Å; L47-F49 HydrophobicContact CD1-CZ 4.27Å; F49-S59 CarbonylContact O-C 3.54Å; F49-S59 WeakPolarHBondContact O-CA 3.17Å; F49-S59 WeakPolarHBondContact O-CB 3.48Å; F49-V60 HydrophobicContact CB-CG1 4.03Å; F49-V60 HydrophobicContact CD2-CG1 4.41Å; F49-V60 PolarHBondContact N-O 3.43Å; F49-V60 PolarHBondContact O-N 3.11Å
50T98.9Very high98.7Very high5 Ų539.4 Ų39.43%0.03121%0.21CC..EExtended strand (participates in β ladder)trans-134133.5170.9-62.20000109D12 A37 R38 K57 I58 S59D12-T50 WeakPolarHBondContact O-CB 3.28Å; D12-T50 WeakPolarHBondContact O-CG2 3.37Å; D12-T50 PolarHBondContact O-OG1 3.45Å; A37-T50 WeakPolarHBondContact CA-O 3.2Å; R38-T50 PolarHBondContact N-O 3.18Å; R38-T50 PolarHBondContact O-N 2.94Å; T50-K57 HydrophobicContact CG2-CD 4.35Å; T50-K57 VanDerWaalsContact CG2-CE 3.44Å; T50-K57 HydrophobicContact CG2-CG 3.98Å; T50-I58 WeakPolarHBondContact CA-O 3.46Å; T50-S59 PolarHBondContact OG1-OG 2.95Å
51G98.9Very high98.7Very high6 Ų638.7 Ų38.76%0.06221%0.206CC..EExtended strand (participates in β ladder)trans-154.4-153.4175.600000110.2E35 K57 I58E35-G51 CarbonylContact O-C 3.5Å; E35-G51 VanDerWaalsContact O-CA 3.3Å; E35-G51 WeakPolarHBondContact O-CA 3.22Å; G51-K57 CarbonylContact O-C 3.6Å; G51-K57 WeakPolarHBondContact O-CA 3.5Å; G51-I58 PolarHBondContact N-O 3.26Å; G51-I58 PolarHBondContact O-N 2.89Å
52T98.9Very high98.7Very high34 Ų3438.6 Ų38.621%0.20921%0.205CC..EExtended strand (participates in β ladder)trans-127.9141.5176.350.90000112.6L34 E35 R56L34-T52 WeakPolarHBondContact CA-O 3.45Å; E35-T52 PolarHBondContact N-O 3.03Å; E35-T52 PolarHBondContact O-N 3.46Å; E35-T52 PolarHBondContact O-OG1 3.48Å; T52-R56 CarbonylContact C-O 3.6Å; T52-R56 VanDerWaalsContact CA-O 3.25Å; T52-R56 WeakPolarHBondContact CA-O 3.39Å
53Y98.8Very high98.7Very high31 Ų3134.4 Ų34.412%0.12218%0.183CC..EExtended strand (participates in β ladder)trans-116.7115.4167.8-178.9-106.2000108.8F33 G55 R56 L230 E231 L234F33-Y53 WeakPolarHBondContact O-CD2 3.45Å; Y53-G55 PolarHBondContact O-N 3.38Å; Y53-R56 PolarHBondContact N-O 2.85Å; Y53-R56 WeakPolarHBondContact O-CB 3.45Å; Y53-R56 PolarHBondContact O-N 3.23Å; Y53-L230 HydrophobicContact CD1-CB 3.71Å; Y53-L230 HydrophobicContact CD1-CD2 4.44Å; Y53-L230 HydrophobicContact CD1-CG 4.44Å; Y53-L230 HydrophobicContact CD2-CB 4.46Å; Y53-L230 HydrophobicContact CD2-CD1 3.81Å; Y53-L230 HydrophobicContact CE1-CB 3.63Å; Y53-L230 HydrophobicContact CE2-CB 4.4Å; Y53-L230 HydrophobicContact CE2-CD1 3.87Å; Y53-L230 HydrophobicContact CG-CB 4.12Å; Y53-L230 HydrophobicContact CG-CD1 4.12Å; Y53-L230 HydrophobicContact CG-CD2 4.17Å; Y53-L230 HydrophobicContact CG-CG 4.38Å; Y53-E231 PolarHBondContact OH-OE1 3.18Å; Y53-E231 VanDerWaalsContact OH-OE1 3.07Å; Y53-L234 HydrophobicContact CD1-CD1 3.9Å; Y53-L234 HydrophobicContact CD1-CG 4.36Å; Y53-L234 HydrophobicContact CE1-CD1 3.8Å
54K98.3Very high98.7Very high127 Ų12733.2 Ų33.255%0.55218%0.177SC*.THydrogen-bonded Turntrans49.444.6-174.2-56.2-173.6-171.2168.10112.7R56 E231 L234K54-R56 PolarHBondContact O-N 2.84Å; K54-E231 WeakPolarHBondContact CE-OE1 3.44Å; K54-E231 IonicContact NZ-OE1 3.16Å; K54-E231 PolarHBondContact NZ-OE1 2.68Å; K54-E231 IonicContact NZ-OE2 3.67Å; K54-E231 PolarHBondContact NZ-OE2 3.46Å; K54-L234 HydrophobicContact CB-CD1 4.2Å; K54-L234 HydrophobicContact CD-CD1 3.73Å; K54-L234 HydrophobicContact CG-CD1 4.34Å
55G98.2Very high98.7Very high64 Ų6431.4 Ų31.466%0.6618%0.179SC*.THydrogen-bonded Turntrans78.2-7.8-178.200000115.8Y53Y53-G55 PolarHBondContact O-N 3.38Å
56R98.6Very high98.8Very high28 Ų2829.7 Ų29.711%0.10616%0.162CC..EExtended strand (participates in β ladder)trans-88.4121.5178.1-162.5-75.2-172.3-153.8-14.9110D15 V16 T52 Y53 K54 I58 V233 L234 D237D15-R56 VanDerWaalsContact CG-NH2 3.31Å; D15-R56 IonicContact OD1-CZ 3.89Å; D15-R56 IonicContact OD1-NH1 3.44Å; D15-R56 PolarHBondContact OD1-NH1 3.48Å; D15-R56 IonicContact OD1-NH2 3.04Å; D15-R56 PolarHBondContact OD1-NH2 3.1Å; D15-R56 IonicContact OD2-NH2 3.76Å; D15-R56 PolarHBondContact OD2-NH2 3.04Å; V16-R56 VanDerWaalsContact CG2-CZ 3.5Å; T52-R56 CarbonylContact C-O 3.6Å; T52-R56 VanDerWaalsContact CA-O 3.25Å; T52-R56 WeakPolarHBondContact CA-O 3.39Å; Y53-R56 PolarHBondContact N-O 2.85Å; Y53-R56 WeakPolarHBondContact O-CB 3.45Å; Y53-R56 PolarHBondContact O-N 3.23Å; K54-R56 PolarHBondContact O-N 2.84Å; R56-I58 PolarHBondContact O-N 3.32Å; R56-V233 VanDerWaalsContact NE-CG1 3.34Å; R56-L234 HydrophobicContact CB-CD2 3.56Å; R56-L234 HydrophobicContact CG-CD2 3.82Å; R56-D237 VanDerWaalsContact CG-OD2 3.28Å; R56-D237 WeakPolarHBondContact CG-OD2 3.37Å; R56-D237 IonicContact CZ-OD2 3.87Å; R56-D237 IonicContact NE-OD2 3.63Å; R56-D237 PolarHBondContact NE-OD2 3.1Å; R56-D237 IonicContact NH2-OD1 3.61Å; R56-D237 IonicContact NH2-OD2 2.83Å
57K98.8Very high98.8Very high90 Ų9028.9 Ų28.939%0.39116%0.158SC..EExtended strand (participates in β ladder)trans-60.9118.6177.6-168.2-175.4177.1-173.10110.4G11 A14 T50 G51G11-K57 PolarHBondContact O-NZ 2.85Å; A14-K57 HydrophobicContact CB-CB 4.48Å; A14-K57 HydrophobicContact CB-CD 4.41Å; A14-K57 HydrophobicContact CB-CG 4.05Å; A14-K57 VanDerWaalsContact CB-O 3.31Å; A14-K57 WeakPolarHBondContact CB-O 3.32Å; T50-K57 HydrophobicContact CG2-CD 4.35Å; T50-K57 VanDerWaalsContact CG2-CE 3.44Å; T50-K57 HydrophobicContact CG2-CG 3.98Å; G51-K57 CarbonylContact O-C 3.6Å; G51-K57 WeakPolarHBondContact O-CA 3.5Å
58I98.9Very high98.8Very high2 Ų231.7 Ų31.71%0.0118%0.177CC..EExtended strand (participates in β ladder)trans-127.4143.1180-69.4-71.7000108.6V16 L18 L34 T50 G51 R56 L230 V233V16-I58 HydrophobicContact CB-CD1 4.29Å; V16-I58 HydrophobicContact CG1-CD1 4.47Å; L18-I58 HydrophobicContact CD1-CG2 4.32Å; L34-I58 HydrophobicContact CD1-CG2 4.44Å; L34-I58 HydrophobicContact CD2-CB 3.98Å; L34-I58 HydrophobicContact CD2-CG2 3.99Å; T50-I58 WeakPolarHBondContact CA-O 3.46Å; G51-I58 PolarHBondContact N-O 3.26Å; G51-I58 PolarHBondContact O-N 2.89Å; R56-I58 PolarHBondContact O-N 3.32Å; I58-L230 HydrophobicContact CG1-CD2 4.26Å; I58-L230 HydrophobicContact CG2-CD2 3.91Å; I58-V233 HydrophobicContact CD1-CB 4.26Å; I58-V233 HydrophobicContact CD1-CG1 3.85Å; I58-V233 HydrophobicContact CD1-CG2 4.24Å
59S99Very high98.8Very high0 Ų033 Ų330%019%0.187CC..EExtended strand (participates in β ladder)trans-109.2153167.4-67.20000111.4F13 A14 V16 V17 L18 F49 T50F13-S59 WeakPolarHBondContact CA-OG 3.35Å; A14-S59 PolarHBondContact N-OG 3.27Å; V16-S59 PolarHBondContact O-N 3.36Å; V17-S59 WeakPolarHBondContact CA-O 3.17Å; L18-S59 PolarHBondContact N-O 3.44Å; F49-S59 CarbonylContact O-C 3.54Å; F49-S59 WeakPolarHBondContact O-CA 3.17Å; F49-S59 WeakPolarHBondContact O-CB 3.48Å; T50-S59 PolarHBondContact OG1-OG 2.95Å
60V99Very high98.8Very high0 Ų032.2 Ų32.20%018%0.183CC..EExtended strand (participates in β ladder)trans-137132.117160.90000110L18 A26 I29 A30 L34 G48 F49L18-V60 HydrophobicContact CB-CB 4.34Å; L18-V60 HydrophobicContact CB-CG2 4.14Å; L18-V60 CarbonylContact O-C 3.59Å; L18-V60 WeakPolarHBondContact O-CA 3.47Å; L18-V60 WeakPolarHBondContact O-CG2 3.48Å; A26-V60 HydrophobicContact CB-CG2 4Å; A26-V60 WeakPolarHBondContact O-CG1 3.29Å; I29-V60 HydrophobicContact CB-CG1 4.45Å; I29-V60 HydrophobicContact CB-CG2 3.97Å; I29-V60 HydrophobicContact CD1-CG2 3.94Å; I29-V60 HydrophobicContact CG2-CB 4.2Å; I29-V60 HydrophobicContact CG2-CG1 4.23Å; I29-V60 HydrophobicContact CG2-CG2 3.86Å; A30-V60 HydrophobicContact CB-CG1 3.76Å; L34-V60 HydrophobicContact CD1-CG1 4.02Å; G48-V60 CarbonylContact C-O 3.57Å; G48-V60 WeakPolarHBondContact CA-O 3.33Å; F49-V60 HydrophobicContact CB-CG1 4.03Å; F49-V60 HydrophobicContact CD2-CG1 4.41Å; F49-V60 PolarHBondContact N-O 3.43Å; F49-V60 PolarHBondContact O-N 3.11Å
61M98.9Very high98.8Very high0 Ų032.9 Ų32.90%019%0.188CC..EExtended strand (participates in β ladder)trans-149.3141.7-176.7-177.8177.3168.500112.2I6 F13 V17 L18 M19 P20 N41 M46 L47 Y73 L77I6-M61 HydrophobicContact CD1-CE 4.1Å; I6-M61 HydrophobicContact CD1-SD 4.15Å; I6-M61 HydrophobicContact CG1-CE 4.05Å; F13-M61 HydrophobicContact CE1-CB 4.36Å; F13-M61 HydrophobicContact CE1-SD 3.85Å; F13-M61 HydrophobicContact CZ-SD 3.78Å; V17-M61 HydrophobicContact CG1-CB 4.17Å; L18-M61 PolarHBondContact O-N 3.33Å; M19-M61 VanDerWaalsContact CA-O 3.24Å; M19-M61 WeakPolarHBondContact CA-O 3.35Å; M19-M61 WeakPolarHBondContact CB-O 3.45Å; M19-M61 HydrophobicContact CE-CB 4.4Å; P20-M61 WeakPolarHBondContact CD-O 3.42Å; N41-M61 WeakPolarHBondContact ND2-CE 3.21Å; M46-M61 HydrophobicContact CB-CE 4.31Å; M46-M61 HydrophobicContact CG-CE 3.82Å; L47-M61 WeakPolarHBondContact O-CA 3.28Å; M61-Y73 HydrophobicContact CE-CD1 3.52Å; M61-Y73 HydrophobicContact CE-CE1 3.87Å; M61-Y73 HydrophobicContact CE-CG 4.32Å; M61-L77 HydrophobicContact SD-CD2 4.48Å
62G98.7Very high98.8Very high0 Ų035.7 Ų35.70%020%0.201CC..  trans-63148171.900000112.7P20 M46 L47P20-G62 CarbonylContact O-C 3.59Å; P20-G62 VanDerWaalsContact O-CA 3.26Å; P20-G62 WeakPolarHBondContact O-CA 3.34Å; M46-G62 WeakPolarHBondContact CG-O 3.34Å; M46-G62 VanDerWaalsContact SD-CA 3.51Å; M46-G62 VanDerWaalsContact SD-O 3.34Å; L47-G62 PolarHBondContact O-N 3.26Å
63H98.9Very high98.8Very high0 Ų034.6 Ų34.60%019%0.193CC..  trans-117.31173.36859.1000114.5M19 P20 G21 S69 C70 Y73 R88 E182M19-H63 HydrophobicContact CB-CB 4.46Å; M19-H63 HydrophobicContact CE-CB 3.76Å; M19-H63 PolarHBondContact O-CD2 2.87Å; P20-H63 VanDerWaalsContact C-CD2 3.45Å; P20-H63 PolarHBondContact O-CD2 3.28Å; P20-H63 VanDerWaalsContact O-CD2 3.23Å; P20-H63 PolarHBondContact O-N 3.45Å; G21-H63 WeakPolarHBondContact CA-CE1 3.32Å; G21-H63 WeakPolarHBondContact CA-NE2 3.5Å; G21-H63 PolarHBondContact N-NE2 3.25Å; H63-S69 CarbonylContact O-C 3.49Å; H63-S69 PolarHBondContact O-OG 2.78Å; H63-C70 HydrophobicContact CB-CB 3.97Å; H63-C70 PolarHBondContact O-N 3.3Å; H63-Y73 WeakPolarHBondContact O-CD2 3.28Å; H63-R88 PolarHBondContact CE1-NH1 2.96Å; H63-R88 PolarHBondContact NE2-NH1 2.96Å; H63-E182 VanDerWaalsContact CE1-CG 3.44Å; H63-E182 WeakPolarHBondContact CE1-CG 3.38Å; H63-E182 IonicContact CE1-OE1 3.63Å; H63-E182 IonicContact CE1-OE2 3.95Å
64G98.5Very high98.8Very high10 Ų1033.1 Ų33.110%0.10319%0.188CC..  trans72.2-161.1-173.700000113.2G21 S69G21-G64 VanDerWaalsContact CA-O 3.29Å; G21-G64 WeakPolarHBondContact CA-O 3.32Å; G21-G64 WeakPolarHBondContact O-CA 3.43Å; G21-G64 PolarHBondContact O-N 3.34Å; G64-S69 WeakPolarHBondContact CA-OG 3.41Å
65M98.8Very high98.8Very high160 Ų16030.4 Ų30.479%0.78818%0.176SC*.SBendtrans-116.6140.4179.6-65.6-177.7-65.100111S69 E182M65-S69 WeakPolarHBondContact O-CB 3.44Å; M65-E182 VanDerWaalsContact CA-OE1 3.26Å; M65-E182 WeakPolarHBondContact CA-OE1 3.33Å
66G98.8Very high98.8Very high7 Ų728 Ų287%0.07215%0.147CC..SBendtrans86.5151.6179.200000114.3P68 S69 C70 M181 E182G66-P68 VanDerWaalsContact C-CD 3.47Å; G66-P68 VanDerWaalsContact C-N 3.32Å; G66-S69 PolarHBondContact O-N 2.87Å; G66-C70 PolarHBondContact O-N 3.22Å; G66-C70 VanDerWaalsContact O-N 3.13Å; G66-M181 CarbonylContact C-O 3.49Å; G66-M181 WeakPolarHBondContact CA-O 3.47Å; G66-E182 PolarHBondContact N-OE1 3.44Å
67I98.9Very high98.9Very high0 Ų026.6 Ų26.60%014%0.142CC..Hα-helixtrans-49.2-44.1177.4-75.2172.4000112.9S69 C70 S71 T112 V116 M181 A184I67-S69 VanDerWaalsContact C-N 3.34Å; I67-S69 PolarHBondContact O-N 2.57Å; I67-C70 PolarHBondContact O-SG 3.49Å; I67-C70 VanDerWaalsContact O-SG 3.33Å; I67-S71 WeakPolarHBondContact O-CB 3.38Å; I67-S71 PolarHBondContact O-N 3.45Å; I67-S71 PolarHBondContact O-OG 3.14Å; I67-T112 WeakPolarHBondContact CD1-OG1 3.47Å; I67-V116 HydrophobicContact CG2-CB 4.33Å; I67-V116 HydrophobicContact CG2-CG1 3.81Å; I67-V116 HydrophobicContact CG2-CG2 3.65Å; I67-M181 WeakPolarHBondContact CG1-O 3.47Å; I67-M181 PolarHBondContact N-O 2.93Å; I67-A184 HydrophobicContact CD1-CB 4.42Å
68P98.8Very high98.9Very high85 Ų8523.1 Ų23.155%0.55213%0.127SC*.Hα-helixtrans-61.2-39.9178.6-26.936.6000113.4G66 I72G66-P68 VanDerWaalsContact C-CD 3.47Å; G66-P68 VanDerWaalsContact C-N 3.32Å; P68-I72 WeakPolarHBondContact O-CG1 3.3Å
69S98.9Very high98.9Very high28 Ų2825.9 Ų25.920%0.19615%0.145CC..Hα-helixtrans-68.9-53.5-180-177.60000111.2H63 G64 M65 G66 I67 S71 I72 Y73H63-S69 CarbonylContact O-C 3.49Å; H63-S69 PolarHBondContact O-OG 2.78Å; G64-S69 WeakPolarHBondContact CA-OG 3.41Å; M65-S69 WeakPolarHBondContact O-CB 3.44Å; G66-S69 PolarHBondContact O-N 2.87Å; I67-S69 VanDerWaalsContact C-N 3.34Å; I67-S69 PolarHBondContact O-N 2.57Å; S69-S71 PolarHBondContact O-N 3.27Å; S69-I72 PolarHBondContact O-N 2.88Å; S69-Y73 WeakPolarHBondContact O-CD2 3.38Å
70C98.9Very high98.8Very high0 Ų028.7 Ų28.70%016%0.159CC..Hα-helixtrans-65.2-30.4-177.571.50000112.3H63 G66 I67 I72 Y73 T74 E182 I186H63-C70 HydrophobicContact CB-CB 3.97Å; H63-C70 PolarHBondContact O-N 3.3Å; G66-C70 PolarHBondContact O-N 3.22Å; G66-C70 VanDerWaalsContact O-N 3.13Å; I67-C70 PolarHBondContact O-SG 3.49Å; I67-C70 VanDerWaalsContact O-SG 3.33Å; C70-I72 VanDerWaalsContact C-N 3.32Å; C70-I72 PolarHBondContact O-N 3.32Å; C70-Y73 PolarHBondContact O-N 3.12Å; C70-T74 WeakPolarHBondContact O-CB 3.38Å; C70-T74 WeakPolarHBondContact O-CG2 3.49Å; C70-T74 PolarHBondContact O-N 3.26Å; C70-T74 PolarHBondContact O-OG1 2.9Å; C70-E182 HydrophobicContact CB-CB 4.15Å; C70-E182 HydrophobicContact CB-CG 3.85Å; C70-I186 HydrophobicContact CB-CD1 4.24Å; C70-I186 HydrophobicContact CB-CG1 4.05Å
71S98.9Very high98.8Very high18 Ų1828.9 Ų28.913%0.12616%0.16CC..Hα-helixtrans-64.4-34.4178.3-63.50000112.8I67 S69 T74 K75I67-S71 WeakPolarHBondContact O-CB 3.38Å; I67-S71 PolarHBondContact O-N 3.45Å; I67-S71 PolarHBondContact O-OG 3.14Å; S69-S71 PolarHBondContact O-N 3.27Å; S71-T74 PolarHBondContact O-OG1 3.02Å; S71-K75 WeakPolarHBondContact O-CB 3.16Å; S71-K75 PolarHBondContact O-N 3.34Å; S71-K75 VanDerWaalsContact O-N 3.12Å
72I98.9Very high98.8Very high65 Ų6530 Ų3033%0.33317%0.171SC..Hα-helixtrans-65.1-56.5176.9-70.5167.3000110.1H5 P68 S69 C70 T74 K75 E76H5-I72 HydrophobicContact CB-CG2 4.07Å; H5-I72 WeakPolarHBondContact ND1-CG2 3.2Å; P68-I72 WeakPolarHBondContact O-CG1 3.3Å; S69-I72 PolarHBondContact O-N 2.88Å; C70-I72 VanDerWaalsContact C-N 3.32Å; C70-I72 PolarHBondContact O-N 3.32Å; I72-T74 PolarHBondContact O-N 3.19Å; I72-K75 PolarHBondContact O-N 3.34Å; I72-E76 WeakPolarHBondContact O-CG 3.46Å; I72-E76 PolarHBondContact O-N 2.92Å
73Y98.9Very high98.8Very high11 Ų1130 Ų304%0.04317%0.171CC..Hα-helixtrans-65.7-43.2-174.3-63.5-70.2000111.8H5 I6 M46 M61 H63 S69 C70 E76 L77H5-Y73 HydrophobicContact CB-CD1 4.31Å; H5-Y73 HydrophobicContact CB-CE1 3.81Å; I6-Y73 HydrophobicContact CD1-CD1 4.41Å; I6-Y73 HydrophobicContact CG1-CD1 4.26Å; M46-Y73 HydrophobicContact CB-CE1 4.04Å; M46-Y73 HydrophobicContact CE-CE2 3.97Å; M46-Y73 HydrophobicContact CG-CD1 4.4Å; M46-Y73 HydrophobicContact CG-CE1 3.79Å; M46-Y73 HydrophobicContact CG-CE2 4.07Å; M61-Y73 HydrophobicContact CE-CD1 3.52Å; M61-Y73 HydrophobicContact CE-CE1 3.87Å; M61-Y73 HydrophobicContact CE-CG 4.32Å; H63-Y73 WeakPolarHBondContact O-CD2 3.28Å; S69-Y73 WeakPolarHBondContact O-CD2 3.38Å; C70-Y73 PolarHBondContact O-N 3.12Å; Y73-E76 PolarHBondContact O-N 3.2Å; Y73-L77 WeakPolarHBondContact O-CB 3.49Å; Y73-L77 WeakPolarHBondContact O-CG 3.36Å; Y73-L77 PolarHBondContact O-N 2.72Å
74T99Very high98.8Very high1 Ų136.1 Ų36.11%0.00620%0.198CC..Hα-helixtrans-64.9-41.3178.550.30000111.9M19 C70 S71 I72 I78 I86 I186M19-T74 HydrophobicContact SD-CG2 3.7Å; C70-T74 WeakPolarHBondContact O-CB 3.38Å; C70-T74 WeakPolarHBondContact O-CG2 3.49Å; C70-T74 PolarHBondContact O-N 3.26Å; C70-T74 PolarHBondContact O-OG1 2.9Å; S71-T74 PolarHBondContact O-OG1 3.02Å; I72-T74 PolarHBondContact O-N 3.19Å; T74-I78 WeakPolarHBondContact O-CB 3.45Å; T74-I78 VanDerWaalsContact O-CD1 3.28Å; T74-I78 WeakPolarHBondContact O-CD1 3.39Å; T74-I78 WeakPolarHBondContact O-CG1 3.3Å; T74-I78 PolarHBondContact O-N 3.13Å; T74-I86 HydrophobicContact CG2-CD1 4.43Å; T74-I86 HydrophobicContact CG2-CG1 4.3Å; T74-I86 HydrophobicContact CG2-CG2 4.06Å; T74-I186 HydrophobicContact CG2-CD1 4.44Å; T74-I186 HydrophobicContact CG2-CG1 4.1Å; T74-I186 HydrophobicContact CG2-CG2 4.26Å
75K98.9Very high98.8Very high70 Ų7037.5 Ų37.530%0.30420%0.201SC..Hα-helixtrans-56.7-52.9173177-88.2173.4-153.30110.7S71 I72 L77 I78 T79 D80 V189 F193S71-K75 WeakPolarHBondContact O-CB 3.16Å; S71-K75 PolarHBondContact O-N 3.34Å; S71-K75 VanDerWaalsContact O-N 3.12Å; I72-K75 PolarHBondContact O-N 3.34Å; K75-L77 PolarHBondContact O-N 3.18Å; K75-I78 PolarHBondContact O-N 2.9Å; K75-T79 VanDerWaalsContact CE-OG1 3.32Å; K75-T79 WeakPolarHBondContact CE-OG1 3.27Å; K75-T79 HydrophobicContact CG-CG2 4.45Å; K75-T79 PolarHBondContact NZ-OG1 3.21Å; K75-T79 PolarHBondContact O-N 3.21Å; K75-T79 PolarHBondContact O-OG1 3.28Å; K75-D80 IonicContact NZ-OD2 3.73Å; K75-D80 PolarHBondContact NZ-OD2 3.48Å; K75-V189 HydrophobicContact CB-CG1 4.19Å; K75-F193 HydrophobicContact CB-CD2 4.4Å; K75-F193 HydrophobicContact CB-CE2 4.05Å; K75-F193 HydrophobicContact CG-CD2 4.15Å; K75-F193 HydrophobicContact CG-CE1 4.16Å; K75-F193 HydrophobicContact CG-CE2 3.64Å; K75-F193 HydrophobicContact CG-CZ 3.65Å
76E98.9Very high98.8Very high12 Ų1229.9 Ų29.96%0.05616%0.164CC..Hα-helixtrans-63.1-44.5-175-73.3178.8-178.800111.2T3 H5 I6 I72 Y73 I78 T79 D80 F81T3-E76 WeakPolarHBondContact CB-OE2 3.25Å; T3-E76 HydrophobicContact CG2-CB 4.15Å; T3-E76 HydrophobicContact CG2-CG 4.18Å; T3-E76 PolarHBondContact OG1-OE2 2.98Å; H5-E76 WeakPolarHBondContact CB-OE2 3.42Å; H5-E76 IonicContact CE1-OE1 2.62Å; H5-E76 IonicContact CG-OE1 3.81Å; H5-E76 IonicContact CG-OE2 2.93Å; H5-E76 PolarHBondContact N-OE2 3.34Å; H5-E76 IonicContact ND1-OE1 2.94Å; H5-E76 PolarHBondContact ND1-OE1 3.14Å; H5-E76 IonicContact ND1-OE2 3.83Å; I6-E76 HydrophobicContact CD1-CB 4.03Å; I72-E76 WeakPolarHBondContact O-CG 3.46Å; I72-E76 PolarHBondContact O-N 2.92Å; Y73-E76 PolarHBondContact O-N 3.2Å; E76-I78 VanDerWaalsContact C-N 3.31Å; E76-I78 PolarHBondContact O-N 3.08Å; E76-T79 PolarHBondContact O-N 2.93Å; E76-D80 WeakPolarHBondContact O-CB 3.36Å; E76-D80 PolarHBondContact O-N 3.15Å; E76-F81 WeakPolarHBondContact O-CD2 3.47Å; E76-F81 PolarHBondContact O-N 3.44Å
77L98.9Very high98.8Very high0 Ų029.7 Ų29.70%016%0.161CC..Hα-helixtrans-54.3-45.7173.7-74.9174.3000112.5I6 F13 V17 M19 M61 Y73 K75 F81 G82 V83 I86I6-L77 HydrophobicContact CD1-CD2 3.91Å; I6-L77 HydrophobicContact CD1-CG 3.94Å; F13-L77 HydrophobicContact CD1-CD2 3.65Å; F13-L77 HydrophobicContact CD2-CD2 3.94Å; F13-L77 HydrophobicContact CE1-CD2 3.65Å; F13-L77 HydrophobicContact CE2-CD2 3.94Å; F13-L77 HydrophobicContact CG-CD2 3.8Å; F13-L77 HydrophobicContact CZ-CD2 3.79Å; V17-L77 HydrophobicContact CB-CD1 4.42Å; V17-L77 HydrophobicContact CG1-CD1 4.18Å; V17-L77 HydrophobicContact CG2-CD1 4.31Å; V17-L77 HydrophobicContact CG2-CD2 4.42Å; M19-L77 HydrophobicContact CE-CD1 3.55Å; M19-L77 HydrophobicContact SD-CD1 3.73Å; M61-L77 HydrophobicContact SD-CD2 4.48Å; Y73-L77 WeakPolarHBondContact O-CB 3.49Å; Y73-L77 WeakPolarHBondContact O-CG 3.36Å; Y73-L77 PolarHBondContact O-N 2.72Å; K75-L77 PolarHBondContact O-N 3.18Å; L77-F81 HydrophobicContact CD2-CD2 4.34Å; L77-F81 CarbonylContact O-C 3.44Å; L77-F81 WeakPolarHBondContact O-CA 3.38Å; L77-F81 WeakPolarHBondContact O-CB 3.31Å; L77-F81 PolarHBondContact O-N 3.44Å; L77-G82 PolarHBondContact O-N 3.48Å; L77-V83 HydrophobicContact CB-CB 4.07Å; L77-V83 HydrophobicContact CB-CG2 3.82Å; L77-V83 HydrophobicContact CD2-CG2 4.08Å; L77-V83 HydrophobicContact CG-CG2 4.47Å; L77-V83 WeakPolarHBondContact O-CB 3.5Å; L77-V83 WeakPolarHBondContact O-CG2 3.41Å; L77-V83 PolarHBondContact O-N 2.96Å; L77-I86 HydrophobicContact CD1-CD1 4.17Å
78I98.8Very high98.8Very high16 Ų1629.9 Ų29.98%0.08216%0.162CC..Hα-helixtrans-70.4-51.3-178.3-67.1161.7000111T74 K75 E76 V189 F193 A195T74-I78 WeakPolarHBondContact O-CB 3.45Å; T74-I78 VanDerWaalsContact O-CD1 3.28Å; T74-I78 WeakPolarHBondContact O-CD1 3.39Å; T74-I78 WeakPolarHBondContact O-CG1 3.3Å; T74-I78 PolarHBondContact O-N 3.13Å; K75-I78 PolarHBondContact O-N 2.9Å; E76-I78 VanDerWaalsContact C-N 3.31Å; E76-I78 PolarHBondContact O-N 3.08Å; I78-V189 HydrophobicContact CD1-CG1 3.96Å; I78-F193 HydrophobicContact CG2-CB 3.79Å; I78-A195 HydrophobicContact CB-CB 4.44Å; I78-A195 HydrophobicContact CD1-CB 3.54Å; I78-A195 HydrophobicContact CG1-CB 3.67Å; I78-A195 HydrophobicContact CG2-CB 3.87Å
79T98.7Very high98.8Very high61 Ų6125.9 Ų25.937%0.37414%0.136SC..Hα-helixtrans-81-33.6-168.557.30000113.7K75 E76 F193K75-T79 VanDerWaalsContact CE-OG1 3.32Å; K75-T79 WeakPolarHBondContact CE-OG1 3.27Å; K75-T79 HydrophobicContact CG-CG2 4.45Å; K75-T79 PolarHBondContact NZ-OG1 3.21Å; K75-T79 PolarHBondContact O-N 3.21Å; K75-T79 PolarHBondContact O-OG1 3.28Å; E76-T79 PolarHBondContact O-N 2.93Å; T79-F193 HydrophobicContact CG2-CB 4.23Å; T79-F193 HydrophobicContact CG2-CD1 3.61Å; T79-F193 HydrophobicContact CG2-CE1 4.24Å; T79-F193 HydrophobicContact CG2-CG 4.02Å
80D98.6Very high98.8Very high58 Ų5824.6 Ų24.631%0.3113%0.127SC..Hα-helixtrans-113.2-21.8-169.3-62.5-96.6000112.8T3 M10 K75 E76T3-D80 HydrophobicContact CG2-CB 3.48Å; T3-D80 VanDerWaalsContact CG2-CB 3.48Å; M10-D80 WeakPolarHBondContact CE-O 3.2Å; K75-D80 IonicContact NZ-OD2 3.73Å; K75-D80 PolarHBondContact NZ-OD2 3.48Å; E76-D80 WeakPolarHBondContact O-CB 3.36Å; E76-D80 PolarHBondContact O-N 3.15Å
81F98.7Very high98.7Very high5 Ų526.1 Ų26.12%0.02214%0.138CC..Hα-helixtrans-114.22.2-179.6-58.4-76.8000114.2T3 I6 A8 M10 F13 E76 L77 V83T3-F81 HydrophobicContact CG2-CE2 3.58Å; T3-F81 HydrophobicContact CG2-CZ 3.93Å; I6-F81 HydrophobicContact CB-CE2 3.74Å; I6-F81 HydrophobicContact CB-CZ 3.85Å; I6-F81 HydrophobicContact CD1-CD2 4.26Å; I6-F81 HydrophobicContact CD1-CE2 3.89Å; I6-F81 HydrophobicContact CG1-CE2 4.29Å; I6-F81 HydrophobicContact CG2-CE1 4.49Å; I6-F81 HydrophobicContact CG2-CE2 3.88Å; I6-F81 HydrophobicContact CG2-CZ 3.77Å; A8-F81 HydrophobicContact CB-CE1 3.78Å; A8-F81 HydrophobicContact CB-CZ 4.27Å; A8-F81 WeakPolarHBondContact O-CE1 3.23Å; M10-F81 VanDerWaalsContact SD-C 3.54Å; F13-F81 HydrophobicContact CB-CB 4.45Å; F13-F81 HydrophobicContact CD2-CB 4Å; F13-F81 AromaticContact CD2-CD1 3.81Å; F13-F81 HydrophobicContact CD2-CD1 3.81Å; F13-F81 HydrophobicContact CD2-CE1 4.46Å; F13-F81 AromaticContact CD2-CG 3.84Å; F13-F81 HydrophobicContact CD2-CG 3.84Å; F13-F81 HydrophobicContact CE2-CD1 4.17Å; F13-F81 HydrophobicContact CE2-CE1 4.41Å; F13-F81 HydrophobicContact CE2-CG 4.25Å; E76-F81 WeakPolarHBondContact O-CD2 3.47Å; E76-F81 PolarHBondContact O-N 3.44Å; L77-F81 HydrophobicContact CD2-CD2 4.34Å; L77-F81 CarbonylContact O-C 3.44Å; L77-F81 WeakPolarHBondContact O-CA 3.38Å; L77-F81 WeakPolarHBondContact O-CB 3.31Å; L77-F81 PolarHBondContact O-N 3.44Å; F81-V83 HydrophobicContact CB-CG2 4.39Å; F81-V83 PolarHBondContact O-N 2.87Å
82G98.4Very high98.7Very high22 Ų2225.4 Ų25.423%0.22713%0.133CC..  trans71.115.7172.100000114.6L77 K84L77-G82 PolarHBondContact O-N 3.48Å; G82-K84 WeakPolarHBondContact O-CD 3.36Å; G82-K84 VanDerWaalsContact O-CE 3.25Å; G82-K84 WeakPolarHBondContact O-CE 3.28Å; G82-K84 PolarHBondContact O-N 2.67Å
83V98.8Very high98.6Very high1 Ų122.5 Ų22.51%0.00612%0.118CC..  trans-62.5133.1177.6178.20000110F13 V17 L77 F81 I86F13-V83 HydrophobicContact CB-CG2 4.13Å; V17-V83 HydrophobicContact CB-CG1 4.31Å; V17-V83 HydrophobicContact CG2-CB 4.29Å; V17-V83 HydrophobicContact CG2-CG1 3.65Å; V17-V83 HydrophobicContact CG2-CG2 3.58Å; L77-V83 HydrophobicContact CB-CB 4.07Å; L77-V83 HydrophobicContact CB-CG2 3.82Å; L77-V83 HydrophobicContact CD2-CG2 4.08Å; L77-V83 HydrophobicContact CG-CG2 4.47Å; L77-V83 WeakPolarHBondContact O-CB 3.5Å; L77-V83 WeakPolarHBondContact O-CG2 3.41Å; L77-V83 PolarHBondContact O-N 2.96Å; F81-V83 HydrophobicContact CB-CG2 4.39Å; F81-V83 PolarHBondContact O-N 2.87Å; V83-I86 HydrophobicContact CG1-CD1 3.59Å; V83-I86 HydrophobicContact CG1-CG1 4.41Å
84K98.8Very high98.6Very high128 Ų12822 Ų2256%0.55712%0.116SC*.  trans-106-34-174.8-56.3-54.6179.8-169.30113D15 G82 K196D15-K84 HydrophobicContact CB-CB 4.48Å; D15-K84 HydrophobicContact CB-CG 4.14Å; D15-K84 PolarHBondContact O-N 3.12Å; G82-K84 WeakPolarHBondContact O-CD 3.36Å; G82-K84 VanDerWaalsContact O-CE 3.25Å; G82-K84 WeakPolarHBondContact O-CE 3.28Å; G82-K84 PolarHBondContact O-N 2.67Å; K84-K196 PolarHBondContact O-N 2.9Å
85K98.9Very high98.4Very high39 Ų3921.9 Ų21.917%0.1712%0.116CC..EExtended strand (participates in β ladder)trans-129.6130.4-179.3-55.9173.8-179.1169.10110.3D15 V16 V17 M134 K196D15-K85 PolarHBondContact O-N 2.94Å; V16-K85 WeakPolarHBondContact CA-O 3.46Å; V16-K85 HydrophobicContact CB-CB 4.5Å; V16-K85 HydrophobicContact CG1-CB 4.18Å; V16-K85 HydrophobicContact CG2-CB 4.03Å; V16-K85 HydrophobicContact CG2-CD 4.05Å; V16-K85 HydrophobicContact CG2-CG 4.39Å; V17-K85 PolarHBondContact N-O 2.82Å; K85-M134 HydrophobicContact CB-CE 3.86Å; K85-M134 HydrophobicContact CB-SD 3.97Å; K85-M134 HydrophobicContact CD-SD 4.3Å; K85-M134 HydrophobicContact CG-CE 4.46Å; K85-M134 HydrophobicContact CG-SD 4.02Å; K85-K196 CarbonylContact C-O 3.38Å; K85-K196 WeakPolarHBondContact CA-O 3.48Å; K85-K196 HydrophobicContact CG-CB 4.24Å
86I99Very high98.3Very high1 Ų119.4 Ų19.41%0.00511%0.106CC..EExtended strand (participates in β ladder)trans-108.9125.9171.3-61-64.3000108.7V17 M19 T74 L77 V83 I186 K196 A197 L198V17-I86 HydrophobicContact CB-CD1 4.15Å; M19-I86 HydrophobicContact CG-CG2 4.24Å; M19-I86 HydrophobicContact SD-CD1 4Å; M19-I86 HydrophobicContact SD-CG2 3.93Å; T74-I86 HydrophobicContact CG2-CD1 4.43Å; T74-I86 HydrophobicContact CG2-CG1 4.3Å; T74-I86 HydrophobicContact CG2-CG2 4.06Å; L77-I86 HydrophobicContact CD1-CD1 4.17Å; V83-I86 HydrophobicContact CG1-CD1 3.59Å; V83-I86 HydrophobicContact CG1-CG1 4.41Å; I86-I186 HydrophobicContact CB-CG2 4.44Å; I86-I186 HydrophobicContact CG2-CG2 3.9Å; I86-K196 PolarHBondContact N-O 3.36Å; I86-A197 HydrophobicContact CB-CB 4.36Å; I86-A197 CarbonylContact O-C 3.58Å; I86-A197 VanDerWaalsContact O-CA 3.25Å; I86-A197 WeakPolarHBondContact O-CA 3.41Å; I86-L198 PolarHBondContact O-N 2.96Å
87I99Very high98.1Very high2 Ų222.3 Ų22.31%0.0113%0.126CC..EExtended strand (participates in β ladder)trans-115100.3169.9-55.3176.3000108.2V16 V17 L18 M19 V89 M134 L198 I200 A229 V233V16-I87 HydrophobicContact CG1-CD1 4.37Å; V17-I87 PolarHBondContact O-N 2.89Å; L18-I87 CarbonylContact C-O 3.53Å; L18-I87 VanDerWaalsContact CA-O 3.28Å; L18-I87 WeakPolarHBondContact CA-O 3.41Å; L18-I87 HydrophobicContact CD1-CB 4.26Å; L18-I87 HydrophobicContact CD1-CD1 4.27Å; L18-I87 HydrophobicContact CG-CB 4.33Å; M19-I87 PolarHBondContact N-O 2.89Å; I87-V89 HydrophobicContact CG2-CG1 4.15Å; I87-V89 PolarHBondContact O-N 2.79Å; I87-M134 HydrophobicContact CD1-CE 4.04Å; I87-M134 HydrophobicContact CG1-CE 3.38Å; I87-L198 CarbonylContact C-O 3.53Å; I87-L198 WeakPolarHBondContact CA-O 3.49Å; I87-I200 HydrophobicContact CG2-CD1 4.26Å; I87-I200 HydrophobicContact CG2-CG1 4.41Å; I87-A229 HydrophobicContact CG2-CB 3.9Å; I87-V233 HydrophobicContact CD1-CG2 3.56Å
88R98.9Very high98Very high5 Ų527.1 Ų27.12%0.01915%0.148CC..EExtended strand (participates in β ladder)trans-67.8129.1169.4173.6178.3151.772.8-7.9109.1M19 H63 E180 E182 I186 L198 T199 I200M19-R88 VanDerWaalsContact O-CA 3.31Å; M19-R88 WeakPolarHBondContact O-CA 3.44Å; H63-R88 PolarHBondContact CE1-NH1 2.96Å; H63-R88 PolarHBondContact NE2-NH1 2.96Å; R88-E180 IonicContact CZ-OE2 3.03Å; R88-E180 IonicContact NE-OE2 3.41Å; R88-E180 PolarHBondContact NE-OE2 2.77Å; R88-E180 IonicContact NH2-OE2 3.76Å; R88-E180 PolarHBondContact NH2-OE2 3.24Å; R88-E182 IonicContact CZ-OE2 3.12Å; R88-E182 IonicContact NE-OE2 3.79Å; R88-E182 IonicContact NH1-OE2 2.77Å; R88-E182 PolarHBondContact NH1-OE2 3.23Å; R88-E182 IonicContact NH2-OE2 2.75Å; R88-E182 PolarHBondContact NH2-OE2 3.32Å; R88-I186 HydrophobicContact CB-CD1 3.81Å; R88-I186 HydrophobicContact CG-CD1 4.16Å; R88-L198 PolarHBondContact N-O 2.74Å; R88-T199 HydrophobicContact CB-CG2 4.04Å; R88-T199 HydrophobicContact CG-CG2 3.82Å; R88-I200 PolarHBondContact O-N 2.7Å; R88-I200 VanDerWaalsContact O-O 3.13Å
89V98.8Very high97.9Very high0 Ų026.3 Ų26.30%014%0.144CC..EExtended strand (participates in β ladder)trans-119.580.7178-74.10000109.1L18 M19 P20 I29 I87 I200 M225 I226 A229L18-V89 HydrophobicContact CB-CG2 4.34Å; L18-V89 HydrophobicContact CD2-CG1 4.36Å; L18-V89 HydrophobicContact CG-CG1 4.35Å; M19-V89 PolarHBondContact O-N 3.4Å; P20-V89 WeakPolarHBondContact CA-O 3.13Å; P20-V89 HydrophobicContact CB-CG2 4.19Å; I29-V89 HydrophobicContact CD1-CG2 4.08Å; I87-V89 HydrophobicContact CG2-CG1 4.15Å; I87-V89 PolarHBondContact O-N 2.79Å; V89-I200 CarbonylContact C-O 3.53Å; V89-I200 WeakPolarHBondContact CA-O 3.41Å; V89-M225 HydrophobicContact CB-CE 3.78Å; V89-M225 HydrophobicContact CB-CG 4.32Å; V89-M225 HydrophobicContact CB-SD 3.93Å; V89-M225 HydrophobicContact CG1-CG 4.15Å; V89-M225 HydrophobicContact CG1-SD 4.33Å; V89-I226 HydrophobicContact CB-CD1 3.75Å; V89-I226 HydrophobicContact CG1-CD1 3.99Å; V89-I226 HydrophobicContact CG2-CD1 3.83Å; V89-A229 HydrophobicContact CG1-CB 3.71Å
90G98.1Very high97.7Very high1 Ų128.8 Ų28.81%0.0115%0.15CC..EExtended strand (participates in β ladder)trans-101.1-172.5-166.600000115I200 C201 T202 M225G90-I200 PolarHBondContact N-O 3.48Å; G90-C201 WeakPolarHBondContact O-CA 3.33Å; G90-T202 PolarHBondContact O-N 3.33Å; G90-T202 VanDerWaalsContact O-N 3.13Å; G90-M225 WeakPolarHBondContact O-CE 3.46Å; G90-M225 VanDerWaalsContact O-SD 3.39Å
91S97.4Very high97.4Very high33 Ų3328.4 Ų28.423%0.23115%0.147CC..EExtended strand (participates in β ladder)trans-125.3152.6165.154.40000109.3T202S91-T202 VanDerWaalsContact CA-O 3.26Å; S91-T202 WeakPolarHBondContact CA-O 3.43Å
92C98Very high97.1Very high3 Ų334.9 Ų34.92%0.0217%0.172CC..EExtended strand (participates in β ladder)trans-141.6157.2178.963.60000112.7V105 V179 E180 C201 T202 V203 S204C92-V105 VanDerWaalsContact SG-CG2 3.59Å; C92-V179 CarbonylContact C-O 3.57Å; C92-V179 WeakPolarHBondContact CA-O 3.38Å; C92-V179 VanDerWaalsContact CB-O 3.26Å; C92-V179 WeakPolarHBondContact CB-O 3.49Å; C92-E180 HydrophobicContact CB-CB 4.04Å; C92-C201 HydrophobicContact CB-CB 3.9Å; C92-C201 VanDerWaalsContact SG-CB 3.59Å; C92-T202 PolarHBondContact N-O 2.93Å; C92-T202 VanDerWaalsContact N-O 3.08Å; C92-V203 WeakPolarHBondContact O-CA 3.46Å; C92-S204 PolarHBondContact O-N 3.34Å; C92-S204 PolarHBondContact O-OG 3.34Å
93G97.6Very high97Very high3 Ų335.7 Ų35.73%0.03117%0.17CC..EExtended strand (participates in β ladder)trans-92.9129.2170.300000111.9G178 V179 D205G93-G178 CarbonylContact O-C 3.51Å; G93-G178 WeakPolarHBondContact O-CA 3.43Å; G93-V179 PolarHBondContact N-O 2.94Å; G93-V179 PolarHBondContact O-N 2.62Å; G93-D205 CarbonylContact C-O 3.54Å; G93-D205 VanDerWaalsContact CA-O 3.32Å; G93-D205 WeakPolarHBondContact CA-O 3.48Å; G93-D205 WeakPolarHBondContact CA-OD2 3.19Å
94A98Very high96.9Very high0 Ų035.9 Ų35.90%017%0.172CC..EExtended strand (participates in β ladder)trans-81.8141.6176.700000112.2V99 V203 D205 H206 I207A94-V99 HydrophobicContact CB-CB 4.03Å; A94-V99 HydrophobicContact CB-CG1 3.75Å; A94-V203 HydrophobicContact CB-CG1 3.73Å; A94-D205 PolarHBondContact N-O 2.91Å; A94-H206 HydrophobicContact CB-CB 4.45Å; A94-H206 PolarHBondContact O-ND1 3.45Å; A94-I207 PolarHBondContact O-N 3.36Å
95V96.3Very high96.9Very high0 Ų029.8 Ų29.80%015%0.145CC..  trans-110.1-27.6169-63.90000112.7F168 M171 E172 I176 V179 I207V95-F168 HydrophobicContact CG1-CB 4.31Å; V95-F168 HydrophobicContact CG1-CD1 3.97Å; V95-M171 HydrophobicContact CG2-CB 4.17Å; V95-E172 HydrophobicContact CB-CB 4.4Å; V95-E172 HydrophobicContact CG2-CB 4.27Å; V95-I176 HydrophobicContact CG2-CB 4.42Å; V95-I176 WeakPolarHBondContact CG2-O 3.26Å; V95-V179 HydrophobicContact CG1-CG2 4.01Å; V95-I207 HydrophobicContact CG1-CB 4.44Å; V95-I207 HydrophobicContact CG1-CD1 3.82Å
96L96.7Very high96.9Very high17 Ų1727.9 Ų27.99%0.08914%0.137CC..SBendtrans-77.9128-178.9-71.3170.1000111.5H98 V99 E172 I176 L177 H206L96-H98 PolarHBondContact O-N 2.97Å; L96-V99 HydrophobicContact CB-CB 4.32Å; L96-V99 HydrophobicContact CB-CG2 3.78Å; L96-V99 HydrophobicContact CD1-CG2 4.14Å; L96-V99 PolarHBondContact O-N 2.6Å; L96-E172 HydrophobicContact CD2-CG 4.06Å; L96-I176 WeakPolarHBondContact CD1-O 3.34Å; L96-I176 WeakPolarHBondContact CG-O 3.33Å; L96-L177 HydrophobicContact CD1-CD2 3.87Å; L96-H206 PolarHBondContact O-NE2 3.2Å
97P94.8Very high96.9Very high74 Ų7427.9 Ų27.948%0.48114%0.137SC..THydrogen-bonded Turntrans-58.6-23.6-176.2-27.333.9000115.7K100 E172P97-K100 PolarHBondContact O-NZ 2.9Å; P97-E172 WeakPolarHBondContact CD-OE1 3.22Å
98H95.2Very high96.9Very high100 Ų10032.6 Ų32.646%0.46316%0.16SC..THydrogen-bonded Turntrans-93.2-4.2-178.464.3-88.6000113.7L96 R150L96-H98 PolarHBondContact O-N 2.97Å; H98-R150 PolarHBondContact O-NH2 2.81Å
99V96.4Very high96.9Very high0 Ų032.6 Ų32.60%016%0.162CC..  trans-92125.2173.1177.90000108.1A94 L96 D103 L177 V203 H206A94-V99 HydrophobicContact CB-CB 4.03Å; A94-V99 HydrophobicContact CB-CG1 3.75Å; L96-V99 HydrophobicContact CB-CB 4.32Å; L96-V99 HydrophobicContact CB-CG2 3.78Å; L96-V99 HydrophobicContact CD1-CG2 4.14Å; L96-V99 PolarHBondContact O-N 2.6Å; V99-D103 HydrophobicContact CG1-CB 4.3Å; V99-L177 HydrophobicContact CG2-CD2 4.36Å; V99-V203 HydrophobicContact CG1-CG2 3.67Å; V99-H206 PolarHBondContact O-CD2 3.3Å
100K94.4Very high96.9Very high113 Ų11333 Ų3349%0.49117%0.165SC..  trans-109.8160-170.2-56.8-54-176.8-172.40112.2P97 R102 D103 V203P97-K100 PolarHBondContact O-NZ 2.9Å; K100-R102 PolarHBondContact O-N 2.95Å; K100-D103 PolarHBondContact N-OD2 2.72Å; K100-D103 VanDerWaalsContact O-CB 3.23Å; K100-D103 WeakPolarHBondContact O-CB 3.48Å; K100-D103 PolarHBondContact O-N 2.79Å; K100-V203 VanDerWaalsContact O-CB 3.31Å; K100-V203 WeakPolarHBondContact O-CB 3.3Å; K100-V203 WeakPolarHBondContact O-CG1 3.5Å
101L93.2Very high97Very high50 Ų5035.3 Ų35.326%0.26218%0.18SC..THydrogen-bonded Turntrans-52.7139.1169.1-68.8-170.2000110D103 V203 D205 E211L101-D103 PolarHBondContact O-N 3.2Å; L101-V203 HydrophobicContact CD2-CG1 4.34Å; L101-D205 VanDerWaalsContact CD2-CA 3.47Å; L101-E211 HydrophobicContact CD1-CB 3.84Å; L101-E211 HydrophobicContact CD2-CB 4.5Å; L101-E211 HydrophobicContact CG-CB 4.21Å
102R92.3Very high97Very high141 Ų14135.7 Ų35.753%0.53218%0.182SC..THydrogen-bonded Turntrans70.6-0.6-175.9-50179.5175.2-153-2.4115.8K100 V104 V203 E217K100-R102 PolarHBondContact O-N 2.95Å; R102-V104 PolarHBondContact O-N 2.92Å; R102-V203 PolarHBondContact N-O 3.25Å; R102-E217 IonicContact NH2-OE1 3.18Å; R102-E217 PolarHBondContact NH2-OE1 2.88Å
103D95.8Very high97.1Very high38 Ų3839.2 Ų39.220%0.20320%0.2CC..  trans-56.1141.3167-80.98.7000109.5V99 K100 L101 R150 T202 V203V99-D103 HydrophobicContact CG1-CB 4.3Å; K100-D103 PolarHBondContact N-OD2 2.72Å; K100-D103 VanDerWaalsContact O-CB 3.23Å; K100-D103 WeakPolarHBondContact O-CB 3.48Å; K100-D103 PolarHBondContact O-N 2.79Å; L101-D103 PolarHBondContact O-N 3.2Å; D103-R150 IonicContact OD2-CZ 2.57Å; D103-R150 IonicContact OD2-NE 3.34Å; D103-R150 PolarHBondContact OD2-NE 2.77Å; D103-R150 IonicContact OD2-NH2 3.46Å; D103-T202 WeakPolarHBondContact O-CA 3.34Å; D103-V203 HydrophobicContact CB-CB 4.44Å; D103-V203 HydrophobicContact CB-CG2 3.94Å; D103-V203 PolarHBondContact O-N 2.98Å
104V98Very high97.1Very high5 Ų539.7 Ų39.73%0.0320%0.203CC..EExtended strand (participates in β ladder)trans-93.8128.1170.9-179.80000108.8R102 I147 A149 R150 I200 I228R102-V104 PolarHBondContact O-N 2.92Å; V104-I147 HydrophobicContact CG2-CG2 4.06Å; V104-A149 HydrophobicContact CB-CB 4.36Å; V104-A149 HydrophobicContact CG1-CB 4.24Å; V104-A149 WeakPolarHBondContact O-CA 3.47Å; V104-R150 PolarHBondContact O-N 2.87Å; V104-I200 HydrophobicContact CG1-CG2 3.52Å; V104-I228 HydrophobicContact CB-CD1 4.5Å; V104-I228 HydrophobicContact CG1-CD1 3.97Å; V104-I228 HydrophobicContact CG2-CD1 4.34Å
105V98.5Very high97.2Very high0 Ų046.3 Ų46.30%023%0.232CC..EExtended strand (participates in β ladder)trans-117.4134176.3-59.40000110.2C92 R150 L154 L177 I200 C201 V203C92-V105 VanDerWaalsContact SG-CG2 3.59Å; V105-R150 CarbonylContact C-O 3.45Å; V105-R150 WeakPolarHBondContact CA-O 3.46Å; V105-R150 HydrophobicContact CG1-CB 4.41Å; V105-L154 HydrophobicContact CG2-CD2 3.83Å; V105-L177 HydrophobicContact CB-CB 4.43Å; V105-L177 HydrophobicContact CG1-CB 4.1Å; V105-L177 HydrophobicContact CG1-CD1 4.49Å; V105-I200 CarbonylContact O-C 3.51Å; V105-I200 WeakPolarHBondContact O-CA 3.2Å; V105-C201 HydrophobicContact CG2-CB 3.62Å; V105-C201 WeakPolarHBondContact CG2-O 3.42Å; V105-C201 PolarHBondContact N-O 2.95Å; V105-C201 PolarHBondContact O-N 2.98Å; V105-V203 HydrophobicContact CG1-CG2 4.13Å
106I98.9Very high97.3Very high0 Ų048 Ų480%024%0.242CC..EExtended strand (participates in β ladder)trans-110110.7177.9-61.1174.7000106.8M108 V135 A138 V139 A149 R150 V151 G152 L198 I200I106-M108 PolarHBondContact O-N 3.11Å; I106-M108 VanDerWaalsContact O-N 3.11Å; I106-V135 HydrophobicContact CG2-CG1 4.21Å; I106-A138 HydrophobicContact CD1-CB 3.91Å; I106-V139 HydrophobicContact CD1-CG2 3.91Å; I106-A149 HydrophobicContact CD1-CB 3.72Å; I106-A149 HydrophobicContact CG1-CB 4.17Å; I106-R150 PolarHBondContact N-O 2.89Å; I106-V151 HydrophobicContact CB-CG2 4.16Å; I106-V151 HydrophobicContact CD1-CG2 4.34Å; I106-V151 HydrophobicContact CG2-CG2 4.49Å; I106-V151 WeakPolarHBondContact O-CA 3.41Å; I106-G152 PolarHBondContact O-N 3.37Å; I106-G152 VanDerWaalsContact O-N 3.11Å; I106-L198 HydrophobicContact CG2-CD1 3.89Å; I106-I200 HydrophobicContact CG1-CG2 4.32Å
107G98.9Very high97.4Very high1 Ų147.6 Ų47.61%0.0124%0.24CC..EExtended strand (participates in β ladder)trans-79.790.1-176.800000111.6G109 G152 Y187 T199G107-G109 PolarHBondContact O-N 3.33Å; G107-G152 CarbonylContact C-O 3.56Å; G107-G152 WeakPolarHBondContact CA-O 3.32Å; G107-Y187 PolarHBondContact O-OH 2.77Å; G107-T199 PolarHBondContact N-O 2.91Å
108M98.9Very high97.6Very high101 Ų10149.4 Ų49.450%0.49824%0.237SC..EExtended strand (participates in β ladder)trans-66.4-26.4173.767.8-178.8-64.700112.1I106 I129 A130 V135 V151 G152I106-M108 PolarHBondContact O-N 3.11Å; I106-M108 VanDerWaalsContact O-N 3.11Å; M108-I129 WeakPolarHBondContact O-CA 3.46Å; M108-A130 PolarHBondContact O-N 2.96Å; M108-V135 HydrophobicContact CB-CG2 4.38Å; M108-V151 HydrophobicContact CB-CG1 3.82Å; M108-V151 HydrophobicContact CG-CG1 4.07Å; M108-V151 HydrophobicContact SD-CG1 3.91Å; M108-G152 WeakPolarHBondContact CG-O 3.45Å; M108-G152 PolarHBondContact N-O 3.11Å
109G98.9Very high97.7Very high4 Ų450.9 Ų50.94%0.04125%0.247CC..EExtended strand (participates in β ladder)trans-142.2162.1171.400000111.1G107 A128 N153 L154G107-G109 PolarHBondContact O-N 3.33Å; G109-A128 CarbonylContact C-O 3.52Å; G109-A128 VanDerWaalsContact CA-O 3.32Å; G109-A128 WeakPolarHBondContact CA-O 3.4Å; G109-N153 VanDerWaalsContact CA-OD1 3.3Å; G109-N153 WeakPolarHBondContact CA-OD1 3.38Å; G109-N153 WeakPolarHBondContact O-CA 3.45Å; G109-N153 PolarHBondContact O-OD1 2.89Å; G109-L154 PolarHBondContact O-N 2.88Å
110A99Very high97.8Very high9 Ų955 Ų557%0.07426%0.262CS..EExtended strand (participates in β ladder)trans-135.5115.2177.600000110.7A128 L154 A183 A184 Y187A110-A128 PolarHBondContact N-O 3.13Å; A110-L154 CarbonylContact C-O 3.55Å; A110-L154 WeakPolarHBondContact CA-O 3.44Å; A110-L154 HydrophobicContact CB-CB 4.48Å; A110-A183 HydrophobicContact CB-CB 3.64Å; A110-A184 HydrophobicContact CB-CB 3.81Å; A110-Y187 HydrophobicContact CB-CD2 3.89Å; A110-Y187 HydrophobicContact CB-CE2 3.91Å
111C98.9Very high98.1Very high49 Ų4954.3 Ų54.333%0.33126%0.259SS..EExtended strand (participates in β ladder)trans-70.3163.7164.7-620000109.8L154 F155 S156 I176C111-L154 PolarHBondContact N-O 3.42Å; C111-F155 HydrophobicContact CB-CB 4.5Å; C111-F155 HydrophobicContact CB-CD2 3.61Å; C111-F155 HydrophobicContact CB-CE2 4.22Å; C111-F155 HydrophobicContact CB-CG 4.37Å; C111-S156 PolarHBondContact O-N 2.84Å; C111-I176 HydrophobicContact CB-CD1 4.29Å
112T98.9Very high98.3Very high42 Ų4260.3 Ų60.326%0.25828%0.284SS..EExtended strand (participates in β ladder)trans-161152175.5-173.20000111.4I67 S114 S156 A184I67-T112 WeakPolarHBondContact CD1-OG1 3.47Å; T112-S114 WeakPolarHBondContact OG1-CB 3.24Å; T112-S114 PolarHBondContact OG1-N 2.89Å; T112-S156 WeakPolarHBondContact CA-O 3.46Å; T112-S156 WeakPolarHBondContact CB-O 3.45Å; T112-S156 PolarHBondContact OG1-O 3.08Å; T112-A184 HydrophobicContact CG2-CB 3.83Å
113D98.7Very high98.6Very high77 Ų7758.5 Ų58.541%0.41228%0.284SS..SBendtrans-90.2-5.5164.953.510.3000112.6F155 A157 D158D113-F155 HydrophobicContact CB-CE1 4.35Å; D113-F155 HydrophobicContact CB-CZ 3.96Å; D113-A157 WeakPolarHBondContact OD1-CA 3.49Å; D113-D158 PolarHBondContact OD1-N 2.94Å
114S98.8Very high98.7Very high12 Ų1262.7 Ų62.78%0.08430%0.303CS..  trans-73.5145.2-179.2-164.90000112.9T112 V116 D158T112-S114 WeakPolarHBondContact OG1-CB 3.24Å; T112-S114 PolarHBondContact OG1-N 2.89Å; S114-V116 VanDerWaalsContact C-N 3.35Å; S114-V116 PolarHBondContact O-N 3.35Å; S114-D158 WeakPolarHBondContact CA-OD2 3.34Å; S114-D158 WeakPolarHBondContact CB-OD2 3.34Å; S114-D158 PolarHBondContact OG-OD1 3.45Å; S114-D158 PolarHBondContact OG-OD2 3.43Å
115K98.8Very high98.8Very high140 Ų14068.6 Ų68.661%0.60933%0.334SS*.SBendtrans-80.7-8.3177.6-77.4-172.874.4172.50114.6N117 R118 I119K115-N117 VanDerWaalsContact C-N 3.32Å; K115-N117 PolarHBondContact O-N 2.92Å; K115-R118 WeakPolarHBondContact O-CB 3.4Å; K115-R118 PolarHBondContact O-N 3.29Å; K115-R118 VanDerWaalsContact O-N 3.13Å; K115-I119 HydrophobicContact CB-CD1 4.43Å; K115-I119 WeakPolarHBondContact O-CG1 3.45Å; K115-I119 PolarHBondContact O-N 2.95Å
116V98.9Very high98.8Very high34 Ų3471.7 Ų71.721%0.20635%0.348CS..Hα-helixtrans-57.4-41.9-168.2-63.60000113.5I67 S114 I119 R120I67-V116 HydrophobicContact CG2-CB 4.33Å; I67-V116 HydrophobicContact CG2-CG1 3.81Å; I67-V116 HydrophobicContact CG2-CG2 3.65Å; S114-V116 VanDerWaalsContact C-N 3.35Å; S114-V116 PolarHBondContact O-N 3.35Å; V116-I119 PolarHBondContact O-N 2.81Å; V116-R120 WeakPolarHBondContact O-CG 3.41Å; V116-R120 PolarHBondContact O-N 2.92Å
117N98.8Very high98.8Very high9 Ų975.3 Ų75.35%0.04838%0.377CS..Hα-helixtrans-78.1-29.7-177.5-69.4-21.7000112K115 I119 R120 F121 F126 A184K115-N117 VanDerWaalsContact C-N 3.32Å; K115-N117 PolarHBondContact O-N 2.92Å; N117-I119 VanDerWaalsContact C-N 3.33Å; N117-R120 PolarHBondContact O-N 3.08Å; N117-R120 PolarHBondContact OD1-NH1 3.18Å; N117-F121 WeakPolarHBondContact O-CB 3.42Å; N117-F121 PolarHBondContact O-N 3.44Å; N117-F126 HydrophobicContact CB-CB 4.15Å; N117-F126 HydrophobicContact CB-CD1 3.98Å; N117-F126 HydrophobicContact CB-CG 4.45Å; N117-A184 PolarHBondContact ND2-O 3.45Å
118R98.8Very high98.8Very high113 Ų11375.5 Ų75.543%0.42638%0.379SS..Hα-helixtrans-63.5-39.8169.4-72.6-169.4176.7-160.9-2.3111.7K115 R120 F121 K122 D123 D125K115-R118 WeakPolarHBondContact O-CB 3.4Å; K115-R118 PolarHBondContact O-N 3.29Å; K115-R118 VanDerWaalsContact O-N 3.13Å; R118-R120 PolarHBondContact O-N 2.91Å; R118-F121 CarbonylContact O-C 3.51Å; R118-F121 PolarHBondContact O-N 3.49Å; R118-K122 PolarHBondContact O-N 3.01Å; R118-K122 VanDerWaalsContact O-N 3.12Å; R118-D123 WeakPolarHBondContact CD-OD1 3.3Å; R118-D123 PolarHBondContact O-N 3.07Å; R118-D125 IonicContact CZ-OD1 3.54Å; R118-D125 IonicContact NE-OD1 3.16Å; R118-D125 IonicContact NH2-OD1 2.72Å; R118-D125 PolarHBondContact NH2-OD1 3.37Å
119I98.8Very high98.8Very high130 Ų13076 Ų7667%0.66738%0.382SS*.Hα-helixtrans-60.8-45.8174.7-66.9166.4000110.7K115 V116 N117 F121K115-I119 HydrophobicContact CB-CD1 4.43Å; K115-I119 WeakPolarHBondContact O-CG1 3.45Å; K115-I119 PolarHBondContact O-N 2.95Å; V116-I119 PolarHBondContact O-N 2.81Å; N117-I119 VanDerWaalsContact C-N 3.33Å; I119-F121 VanDerWaalsContact C-N 3.32Å; I119-F121 PolarHBondContact O-N 3.47Å
120R98.7Very high98.8Very high87 Ų8776.4 Ų76.433%0.32839%0.385SS..Hα-helixtrans-64.1-35.4176.5-68.2170.4176.7122.72.1113V116 N117 R118 E192V116-R120 WeakPolarHBondContact O-CG 3.41Å; V116-R120 PolarHBondContact O-N 2.92Å; N117-R120 PolarHBondContact O-N 3.08Å; N117-R120 PolarHBondContact OD1-NH1 3.18Å; R118-R120 PolarHBondContact O-N 2.91Å; R120-E192 IonicContact CZ-OE2 2.74Å; R120-E192 IonicContact NE-OE2 3.4Å; R120-E192 PolarHBondContact NE-OE2 3.41Å; R120-E192 IonicContact NH2-OE2 3.74Å; R120-E192 PolarHBondContact NH2-OE2 2.97Å
121F98.7Very high98.8Very high98 Ų9877.5 Ų77.543%0.4339%0.39SS..THydrogen-bonded Turntrans-111.727.9-166.5-151.1-122.7000113.8N117 R118 I119 D123 H124 F126N117-F121 WeakPolarHBondContact O-CB 3.42Å; N117-F121 PolarHBondContact O-N 3.44Å; R118-F121 CarbonylContact O-C 3.51Å; R118-F121 PolarHBondContact O-N 3.49Å; I119-F121 VanDerWaalsContact C-N 3.32Å; I119-F121 PolarHBondContact O-N 3.47Å; F121-D123 VanDerWaalsContact C-N 3.31Å; F121-D123 PolarHBondContact O-N 3.16Å; F121-H124 HydrophobicContact CD1-CB 3.68Å; F121-H124 HydrophobicContact CE1-CB 4.06Å; F121-H124 WeakPolarHBondContact O-CB 3.38Å; F121-H124 PolarHBondContact O-N 3.41Å; F121-H124 VanDerWaalsContact O-N 3.14Å; F121-F126 HydrophobicContact CB-CB 3.98Å; F121-F126 HydrophobicContact CD1-CB 3.86Å; F121-F126 HydrophobicContact CD2-CD2 4.27Å; F121-F126 HydrophobicContact CE2-CD2 4.46Å; F121-F126 HydrophobicContact CG-CB 3.94Å; F121-F126 HydrophobicContact CG-CD2 4.36Å
122K98.5Very high98.8Very high177 Ų17782 Ų8277%0.7740%0.404SS*.THydrogen-bonded Turntrans53.544.1176-58.2-178.465.9-176.90113.8R118 H124R118-K122 PolarHBondContact O-N 3.01Å; R118-K122 VanDerWaalsContact O-N 3.12Å; K122-H124 PolarHBondContact O-N 3.28Å
123D98.4Very high98.8Very high102 Ų10282.5 Ų82.555%0.54541%0.405SS..THydrogen-bonded Turntrans64.611.7179.5-149.643.3000115.5R118 F121R118-D123 WeakPolarHBondContact CD-OD1 3.3Å; R118-D123 PolarHBondContact O-N 3.07Å; F121-D123 VanDerWaalsContact C-N 3.31Å; F121-D123 PolarHBondContact O-N 3.16Å
124H98.7Very high98.8Very high127 Ų12779.3 Ų79.359%0.58839%0.388SS*.SBendtrans-85.4166.6168.1-62.5-53.9000112.2F121 K122 F126F121-H124 HydrophobicContact CD1-CB 3.68Å; F121-H124 HydrophobicContact CE1-CB 4.06Å; F121-H124 WeakPolarHBondContact O-CB 3.38Å; F121-H124 PolarHBondContact O-N 3.41Å; F121-H124 VanDerWaalsContact O-N 3.14Å; K122-H124 PolarHBondContact O-N 3.28Å; H124-F126 PolarHBondContact O-N 3.31Å
125D98.9Very high98.8Very high129 Ų12979.6 Ų79.669%0.6939%0.389SS*.  trans-81.9103179.4-68.6-12.4000110.5R118R118-D125 IonicContact CZ-OD1 3.54Å; R118-D125 IonicContact NE-OD1 3.16Å; R118-D125 IonicContact NH2-OD1 2.72Å; R118-D125 PolarHBondContact NH2-OD1 3.37Å
126F98.9Very high98.8Very high65 Ų6576.9 Ų76.929%0.28538%0.375SS..  trans-83120.6171.5174.6-102.7000110.2N117 F121 H124 A128 A191N117-F126 HydrophobicContact CB-CB 4.15Å; N117-F126 HydrophobicContact CB-CD1 3.98Å; N117-F126 HydrophobicContact CB-CG 4.45Å; F121-F126 HydrophobicContact CB-CB 3.98Å; F121-F126 HydrophobicContact CD1-CB 3.86Å; F121-F126 HydrophobicContact CD2-CD2 4.27Å; F121-F126 HydrophobicContact CE2-CD2 4.46Å; F121-F126 HydrophobicContact CG-CB 3.94Å; F121-F126 HydrophobicContact CG-CD2 4.36Å; H124-F126 PolarHBondContact O-N 3.31Å; F126-A128 HydrophobicContact CD1-CB 4.05Å; F126-A128 HydrophobicContact CE1-CB 3.91Å; F126-A128 PolarHBondContact O-N 3.37Å; F126-A128 VanDerWaalsContact O-N 3.08Å; F126-A191 HydrophobicContact CE2-CB 4.42Å; F126-A191 HydrophobicContact CZ-CB 3.75Å
127A98.9Very high98.8Very high75 Ų7575.6 Ų75.662%0.6237%0.367SS*.  trans-74.996.2172.200000109.9I129A127-I129 HydrophobicContact CB-CG2 4.39Å; A127-I129 PolarHBondContact O-N 3.01Å; A127-I129 VanDerWaalsContact O-N 3.13Å
128A98.9Very high98.8Very high5 Ų575.1 Ų75.14%0.04137%0.365CS..  trans-71.8104.7176.800000110.1G109 A110 F126 A184 Y187G109-A128 CarbonylContact C-O 3.52Å; G109-A128 VanDerWaalsContact CA-O 3.32Å; G109-A128 WeakPolarHBondContact CA-O 3.4Å; A110-A128 PolarHBondContact N-O 3.13Å; F126-A128 HydrophobicContact CD1-CB 4.05Å; F126-A128 HydrophobicContact CE1-CB 3.91Å; F126-A128 PolarHBondContact O-N 3.37Å; F126-A128 VanDerWaalsContact O-N 3.08Å; A128-A184 HydrophobicContact CB-CB 4.26Å; A128-Y187 HydrophobicContact CB-CD2 4.39Å; A128-Y187 WeakPolarHBondContact O-CD2 3.31Å
129I99Very high98.8Very high111 Ų11172.2 Ų72.257%0.56936%0.359SS*.BIsolated β-bridgetrans-120.1152.4-173.458.7173.7000112.2M108 A127M108-I129 WeakPolarHBondContact O-CA 3.46Å; A127-I129 HydrophobicContact CB-CG2 4.39Å; A127-I129 PolarHBondContact O-N 3.01Å; A127-I129 VanDerWaalsContact O-N 3.13Å
130A98.9Very high98.8Very high13 Ų1369.4 Ų69.411%0.10735%0.346CS..  trans-75.1163.8169.800000111.6M108 F132 V135 Y187 A197 L198M108-A130 PolarHBondContact O-N 2.96Å; A130-F132 PolarHBondContact O-N 3.36Å; A130-V135 HydrophobicContact CB-CG2 3.62Å; A130-Y187 HydrophobicContact CB-CE1 4.2Å; A130-Y187 HydrophobicContact CB-CE2 4.29Å; A130-A197 CarbonylContact C-O 3.59Å; A130-A197 WeakPolarHBondContact CA-O 3.49Å; A130-A197 WeakPolarHBondContact CB-O 3.2Å; A130-L198 HydrophobicContact CB-CD1 3.91Å
131D98.9Very high98.8Very high33 Ų3365.4 Ų65.418%0.17633%0.331CS..  trans-68129.3167.3176.6-96.5000110.3D133 M134 V135 K196 A197D131-D133 PolarHBondContact O-N 3.23Å; D131-D133 PolarHBondContact OD1-N 3.37Å; D131-M134 HydrophobicContact CB-CB 4.12Å; D131-M134 HydrophobicContact CB-CG 4.02Å; D131-M134 HydrophobicContact CB-SD 4Å; D131-M134 PolarHBondContact O-N 3.49Å; D131-M134 WeakPolarHBondContact OD1-CG 3.45Å; D131-M134 PolarHBondContact OD1-N 3.23Å; D131-V135 WeakPolarHBondContact O-CG2 3.2Å; D131-V135 PolarHBondContact O-N 3.48Å; D131-K196 HydrophobicContact CB-CB 3.82Å; D131-K196 HydrophobicContact CB-CD 4.38Å; D131-K196 HydrophobicContact CB-CG 4.09Å; D131-K196 IonicContact OD1-NZ 2.77Å; D131-K196 PolarHBondContact OD1-NZ 3.28Å; D131-K196 VanDerWaalsContact OD2-CD 3.29Å; D131-K196 WeakPolarHBondContact OD2-CD 3.18Å; D131-K196 VanDerWaalsContact OD2-CE 3.22Å; D131-K196 WeakPolarHBondContact OD2-CE 3.37Å; D131-K196 WeakPolarHBondContact OD2-CG 3.23Å; D131-K196 IonicContact OD2-NZ 3.33Å; D131-K196 PolarHBondContact OD2-NZ 3.42Å; D131-A197 PolarHBondContact N-O 3.47Å
132F98.8Very high98.8Very high142 Ų14260.8 Ų60.862%0.62331%0.311SS*.Hα-helixtrans-60.3-45.8-174.6171.1-100.1000112.9A130 M134 V135 R136A130-F132 PolarHBondContact O-N 3.36Å; F132-M134 VanDerWaalsContact C-N 3.32Å; F132-M134 PolarHBondContact O-N 2.74Å; F132-V135 WeakPolarHBondContact O-CB 3.41Å; F132-V135 PolarHBondContact O-N 2.67Å; F132-R136 PolarHBondContact O-N 3.33Å
133D98.8Very high98.8Very high53 Ų5360.4 Ų60.428%0.28331%0.309SS..Hα-helixtrans-65.9-39.2-178.8-62.6-50.9000110.3D131 V135 R136 N137 K196D131-D133 PolarHBondContact O-N 3.23Å; D131-D133 PolarHBondContact OD1-N 3.37Å; D133-V135 VanDerWaalsContact C-N 3.34Å; D133-V135 PolarHBondContact O-N 3.1Å; D133-R136 PolarHBondContact O-N 3Å; D133-R136 IonicContact OD1-CZ 2.79Å; D133-R136 IonicContact OD1-NH1 3.92Å; D133-R136 PolarHBondContact OD1-NH1 3.46Å; D133-R136 IonicContact OD1-NH2 2.91Å; D133-R136 PolarHBondContact OD1-NH2 3.04Å; D133-N137 VanDerWaalsContact O-CB 3.31Å; D133-N137 WeakPolarHBondContact O-CB 3.34Å; D133-N137 PolarHBondContact O-N 3.18Å; D133-N137 PolarHBondContact O-ND2 2.79Å; D133-N137 VanDerWaalsContact O-ND2 3.08Å; D133-K196 IonicContact OD2-NZ 3.39Å
134M98.9Very high98.8Very high10 Ų1059.8 Ų59.85%0.04932%0.318CS..Hα-helixtrans-61.2-40.8173.2-66.8-178.869.600112.5K85 I87 D131 F132 N137 A138 K196 L198K85-M134 HydrophobicContact CB-CE 3.86Å; K85-M134 HydrophobicContact CB-SD 3.97Å; K85-M134 HydrophobicContact CD-SD 4.3Å; K85-M134 HydrophobicContact CG-CE 4.46Å; K85-M134 HydrophobicContact CG-SD 4.02Å; I87-M134 HydrophobicContact CD1-CE 4.04Å; I87-M134 HydrophobicContact CG1-CE 3.38Å; D131-M134 HydrophobicContact CB-CB 4.12Å; D131-M134 HydrophobicContact CB-CG 4.02Å; D131-M134 HydrophobicContact CB-SD 4Å; D131-M134 PolarHBondContact O-N 3.49Å; D131-M134 WeakPolarHBondContact OD1-CG 3.45Å; D131-M134 PolarHBondContact OD1-N 3.23Å; F132-M134 VanDerWaalsContact C-N 3.32Å; F132-M134 PolarHBondContact O-N 2.74Å; M134-N137 PolarHBondContact O-N 3.28Å; M134-A138 WeakPolarHBondContact O-CB 3.42Å; M134-A138 PolarHBondContact O-N 3.02Å; M134-K196 HydrophobicContact SD-CB 3.57Å; M134-K196 VanDerWaalsContact SD-CB 3.57Å; M134-L198 HydrophobicContact CB-CB 4.07Å; M134-L198 HydrophobicContact CB-CD2 4.3Å; M134-L198 HydrophobicContact CE-CB 3.78Å
135V98.9Very high98.8Very high19 Ų1956.8 Ų56.812%0.11531%0.306CS..Hα-helixtrans-60.8-49.9173.7172.20000110.7I106 M108 A130 D131 F132 D133 N137 A138 V139 V151 L198I106-V135 HydrophobicContact CG2-CG1 4.21Å; M108-V135 HydrophobicContact CB-CG2 4.38Å; A130-V135 HydrophobicContact CB-CG2 3.62Å; D131-V135 WeakPolarHBondContact O-CG2 3.2Å; D131-V135 PolarHBondContact O-N 3.48Å; F132-V135 WeakPolarHBondContact O-CB 3.41Å; F132-V135 PolarHBondContact O-N 2.67Å; D133-V135 VanDerWaalsContact C-N 3.34Å; D133-V135 PolarHBondContact O-N 3.1Å; V135-N137 VanDerWaalsContact C-N 3.35Å; V135-N137 PolarHBondContact O-N 3Å; V135-A138 PolarHBondContact O-N 3.29Å; V135-V139 WeakPolarHBondContact O-CG2 3.46Å; V135-V139 PolarHBondContact O-N 3.22Å; V135-V151 HydrophobicContact CG1-CG1 4.01Å; V135-L198 HydrophobicContact CG2-CD1 3.67Å
136R98.8Very high98.7Very high83 Ų8353.9 Ų53.931%0.31331%0.307SS..Hα-helixtrans-57.1-48.8178178.8178.968-134.6-9111.2F132 D133 A138 V139 D140 E239F132-R136 PolarHBondContact O-N 3.33Å; D133-R136 PolarHBondContact O-N 3Å; D133-R136 IonicContact OD1-CZ 2.79Å; D133-R136 IonicContact OD1-NH1 3.92Å; D133-R136 PolarHBondContact OD1-NH1 3.46Å; D133-R136 IonicContact OD1-NH2 2.91Å; D133-R136 PolarHBondContact OD1-NH2 3.04Å; R136-A138 VanDerWaalsContact C-N 3.28Å; R136-A138 PolarHBondContact O-N 3.01Å; R136-V139 WeakPolarHBondContact O-CB 3.31Å; R136-V139 PolarHBondContact O-N 3Å; R136-V139 VanDerWaalsContact O-N 3.1Å; R136-D140 PolarHBondContact O-N 3.49Å; R136-E239 IonicContact CZ-OE1 3.52Å; R136-E239 IonicContact NE-OE1 2.86Å; R136-E239 IonicContact NH2-OE1 3.44Å; R136-E239 PolarHBondContact NH2-OE1 3.34Å; R136-E239 IonicContact NH2-OE2 3.31Å; R136-E239 PolarHBondContact NH2-OE2 3.15Å; R136-E239 VanDerWaalsContact NH2-OE2 3.16Å
137N98.9Very high98.6Very high6 Ų652.1 Ų52.13%0.03230%0.3CS..Hα-helixtrans-61.1-37.4-178.7-68.8-23.5000112.1D133 M134 V135 A141 S232 L235 G236D133-N137 VanDerWaalsContact O-CB 3.31Å; D133-N137 WeakPolarHBondContact O-CB 3.34Å; D133-N137 PolarHBondContact O-N 3.18Å; D133-N137 PolarHBondContact O-ND2 2.79Å; D133-N137 VanDerWaalsContact O-ND2 3.08Å; M134-N137 PolarHBondContact O-N 3.28Å; V135-N137 VanDerWaalsContact C-N 3.35Å; V135-N137 PolarHBondContact O-N 3Å; N137-A141 VanDerWaalsContact O-CB 3.22Å; N137-A141 WeakPolarHBondContact O-CB 3.19Å; N137-A141 PolarHBondContact O-N 2.85Å; N137-S232 WeakPolarHBondContact CB-O 3.46Å; N137-L235 HydrophobicContact CB-CB 4.28Å; N137-L235 WeakPolarHBondContact O-CD1 3.45Å; N137-G236 WeakPolarHBondContact ND2-CA 3.39Å
138A98.9Very high98.4Very high0 Ų055.9 Ų55.90%031%0.31CS..Hα-helixtrans-68.9-39.2174.800000112.6I106 M134 V135 R136 A142 L198 I200 I228I106-A138 HydrophobicContact CD1-CB 3.91Å; M134-A138 WeakPolarHBondContact O-CB 3.42Å; M134-A138 PolarHBondContact O-N 3.02Å; V135-A138 PolarHBondContact O-N 3.29Å; R136-A138 VanDerWaalsContact C-N 3.28Å; R136-A138 PolarHBondContact O-N 3.01Å; A138-A142 WeakPolarHBondContact O-CB 3.37Å; A138-A142 PolarHBondContact O-N 2.83Å; A138-L198 HydrophobicContact CB-CD2 3.68Å; A138-I200 HydrophobicContact CB-CD1 4Å; A138-I228 HydrophobicContact CB-CG2 4.12Å; A138-I228 WeakPolarHBondContact O-CG2 3.47Å
139V98.8Very high98.4Very high52 Ų5257.2 Ų57.232%0.31532%0.321SS..Hα-helixtrans-62.7-46.6174.5171.50000111I106 V135 R136 A142 K143 V151I106-V139 HydrophobicContact CD1-CG2 3.91Å; V135-V139 WeakPolarHBondContact O-CG2 3.46Å; V135-V139 PolarHBondContact O-N 3.22Å; R136-V139 WeakPolarHBondContact O-CB 3.31Å; R136-V139 PolarHBondContact O-N 3Å; R136-V139 VanDerWaalsContact O-N 3.1Å; V139-A142 PolarHBondContact O-N 3.3Å; V139-K143 WeakPolarHBondContact O-CB 3.42Å; V139-K143 PolarHBondContact O-N 2.86Å; V139-V151 HydrophobicContact CG2-CG2 3.44Å; V139-V151 VanDerWaalsContact CG2-CG2 3.44Å
140D98.8Very high98.4Very high71 Ų7156.5 Ų56.538%0.3831%0.312SS..Hα-helixtrans-66.7-39.3-179.9-72.6-23.6000111.7R136 K143 A144 L235R136-D140 PolarHBondContact O-N 3.49Å; D140-K143 PolarHBondContact O-N 3.22Å; D140-A144 WeakPolarHBondContact O-CB 3.47Å; D140-A144 PolarHBondContact O-N 2.97Å; D140-L235 HydrophobicContact CB-CD1 3.85Å
141A98.7Very high98.4Very high2 Ų258.9 Ų58.92%0.01732%0.324CS..Hα-helixtrans-61.9-46.2172.900000112N137 K143 A144 L145 I228 E231 L235N137-A141 VanDerWaalsContact O-CB 3.22Å; N137-A141 WeakPolarHBondContact O-CB 3.19Å; N137-A141 PolarHBondContact O-N 2.85Å; A141-K143 VanDerWaalsContact C-N 3.35Å; A141-K143 PolarHBondContact O-N 2.99Å; A141-A144 PolarHBondContact O-N 3.01Å; A141-L145 WeakPolarHBondContact O-CB 3.33Å; A141-L145 VanDerWaalsContact O-CG 3.28Å; A141-L145 WeakPolarHBondContact O-CG 3.22Å; A141-L145 PolarHBondContact O-N 2.52Å; A141-I228 HydrophobicContact CB-CG2 4.33Å; A141-E231 HydrophobicContact CB-CB 3.9Å; A141-L235 HydrophobicContact CB-CD1 4.04Å
142A98.5Very high98.3Very high2 Ų257.9 Ų57.92%0.01732%0.322CS..Hα-helixtrans-59.7-46.217700000111.5A138 V139 A144 L145 G146 I147 A149 I228A138-A142 WeakPolarHBondContact O-CB 3.37Å; A138-A142 PolarHBondContact O-N 2.83Å; V139-A142 PolarHBondContact O-N 3.3Å; A142-A144 PolarHBondContact O-N 3.28Å; A142-L145 CarbonylContact O-C 3.56Å; A142-L145 PolarHBondContact O-N 2.78Å; A142-G146 PolarHBondContact O-N 2.96Å; A142-G146 VanDerWaalsContact O-N 3.08Å; A142-I147 CarbonylContact C-O 3.55Å; A142-I147 PolarHBondContact O-N 3.41Å; A142-A149 HydrophobicContact CB-CB 3.83Å; A142-I228 HydrophobicContact CB-CD1 3.69Å; A142-I228 HydrophobicContact CB-CG1 3.93Å; A142-I228 HydrophobicContact CB-CG2 4.34Å
143K98.5Very high98.4Very high168 Ų16854.3 Ų54.373%0.7331%0.309SS*.Hα-helixtrans-60-44.2176.2-174.7179.5179.4-178.10112.4V139 D140 A141 L145 G146V139-K143 WeakPolarHBondContact O-CB 3.42Å; V139-K143 PolarHBondContact O-N 2.86Å; D140-K143 PolarHBondContact O-N 3.22Å; A141-K143 VanDerWaalsContact C-N 3.35Å; A141-K143 PolarHBondContact O-N 2.99Å; K143-L145 VanDerWaalsContact C-N 3.27Å; K143-L145 PolarHBondContact O-N 2.86Å; K143-G146 PolarHBondContact O-N 2.82Å; K143-G146 VanDerWaalsContact O-N 3.16Å
144A98.5Very high98.4Very high89 Ų8951.8 Ų51.874%0.73630%0.296SS*.Hα-helixtrans-65.2-30.9178.300000112.8D140 A141 A142 G146D140-A144 WeakPolarHBondContact O-CB 3.47Å; D140-A144 PolarHBondContact O-N 2.97Å; A141-A144 PolarHBondContact O-N 3.01Å; A142-A144 PolarHBondContact O-N 3.28Å; A144-G146 VanDerWaalsContact C-N 3.33Å
145L98Very high98.4Very high64 Ų6451.7 Ų51.734%0.33530%0.296SS..Hα-helixtrans-83.7-5.9176.2-68.1167.7000113.5A141 A142 K143 I147 K227 I228 E231A141-L145 WeakPolarHBondContact O-CB 3.33Å; A141-L145 VanDerWaalsContact O-CG 3.28Å; A141-L145 WeakPolarHBondContact O-CG 3.22Å; A141-L145 PolarHBondContact O-N 2.52Å; A142-L145 CarbonylContact O-C 3.56Å; A142-L145 PolarHBondContact O-N 2.78Å; K143-L145 VanDerWaalsContact C-N 3.27Å; K143-L145 PolarHBondContact O-N 2.86Å; L145-I147 VanDerWaalsContact C-N 3.3Å; L145-I147 HydrophobicContact CB-CD1 3.63Å; L145-I147 HydrophobicContact CB-CG1 4.04Å; L145-I147 HydrophobicContact CD1-CD1 3.96Å; L145-I147 HydrophobicContact CG-CD1 4.42Å; L145-K227 HydrophobicContact CD1-CB 3.75Å; L145-I228 HydrophobicContact CD1-CG1 3.91Å; L145-E231 HydrophobicContact CD1-CG 4.26Å
146G97.8Very high98.4Very high69 Ų6950.8 Ų50.871%0.71129%0.29SS*.THydrogen-bonded Turntrans68.628.3-174.900000113.4A142 K143 A144A142-G146 PolarHBondContact O-N 2.96Å; A142-G146 VanDerWaalsContact O-N 3.08Å; K143-G146 PolarHBondContact O-N 2.82Å; K143-G146 VanDerWaalsContact O-N 3.16Å; A144-G146 VanDerWaalsContact C-N 3.33Å
147I96.5Very high98.4Very high27 Ų2747.2 Ų47.214%0.13828%0.278CS..  trans-104.5126.4178.4-60.3158.2000108.7V104 A142 L145 A149 D224 I228V104-I147 HydrophobicContact CG2-CG2 4.06Å; A142-I147 CarbonylContact C-O 3.55Å; A142-I147 PolarHBondContact O-N 3.41Å; L145-I147 VanDerWaalsContact C-N 3.3Å; L145-I147 HydrophobicContact CB-CD1 3.63Å; L145-I147 HydrophobicContact CB-CG1 4.04Å; L145-I147 HydrophobicContact CD1-CD1 3.96Å; L145-I147 HydrophobicContact CG-CD1 4.42Å; I147-A149 PolarHBondContact O-N 2.96Å; I147-D224 HydrophobicContact CD1-CB 3.63Å; I147-D224 HydrophobicContact CG1-CB 4.29Å; I147-I228 HydrophobicContact CB-CD1 4.13Å; I147-I228 HydrophobicContact CD1-CD1 3.96Å; I147-I228 HydrophobicContact CD1-CG1 3.98Å; I147-I228 HydrophobicContact CG2-CD1 3.81Å
148D95.5Very high98.3Very high155 Ų15550 Ų5083%0.82929%0.293SS*.  trans-72.9124.3171.9-73.1-33.9000110.1
149A98Very high98.3Very high33 Ų3354.5 Ų54.527%0.27332%0.317SS..EExtended strand (participates in β ladder)trans-125.6130.9175.800000110.6V104 I106 A142 I147V104-A149 HydrophobicContact CB-CB 4.36Å; V104-A149 HydrophobicContact CG1-CB 4.24Å; V104-A149 WeakPolarHBondContact O-CA 3.47Å; I106-A149 HydrophobicContact CD1-CB 3.72Å; I106-A149 HydrophobicContact CG1-CB 4.17Å; A142-A149 HydrophobicContact CB-CB 3.83Å; I147-A149 PolarHBondContact O-N 2.96Å
150R98.3Very high98.3Very high96 Ų9658.6 Ų58.636%0.36233%0.33SS..EExtended strand (participates in β ladder)trans-91.7130.7176.4-59.5179.1-177.4-72.3-3.4109.4H98 D103 V104 V105 I106 L177H98-R150 PolarHBondContact O-NH2 2.81Å; D103-R150 IonicContact OD2-CZ 2.57Å; D103-R150 IonicContact OD2-NE 3.34Å; D103-R150 PolarHBondContact OD2-NE 2.77Å; D103-R150 IonicContact OD2-NH2 3.46Å; V104-R150 PolarHBondContact O-N 2.87Å; V105-R150 CarbonylContact C-O 3.45Å; V105-R150 WeakPolarHBondContact CA-O 3.46Å; V105-R150 HydrophobicContact CG1-CB 4.41Å; I106-R150 PolarHBondContact N-O 2.89Å; R150-L177 HydrophobicContact CB-CD1 3.84Å
151V98.8Very high98.2Very high62 Ų6264.9 Ų64.938%0.37635%0.35SS..EExtended strand (participates in β ladder)trans-103.8129.8174.7-173.30000109.1I106 M108 V135 V139I106-V151 HydrophobicContact CB-CG2 4.16Å; I106-V151 HydrophobicContact CD1-CG2 4.34Å; I106-V151 HydrophobicContact CG2-CG2 4.49Å; I106-V151 WeakPolarHBondContact O-CA 3.41Å; M108-V151 HydrophobicContact CB-CG1 3.82Å; M108-V151 HydrophobicContact CG-CG1 4.07Å; M108-V151 HydrophobicContact SD-CG1 3.91Å; V135-V151 HydrophobicContact CG1-CG1 4.01Å; V139-V151 HydrophobicContact CG2-CG2 3.44Å; V139-V151 VanDerWaalsContact CG2-CG2 3.44Å
152G98.7Very high98.1Very high13 Ų1366.8 Ų66.813%0.13436%0.363CS..EExtended strand (participates in β ladder)trans175.9-158.2-179.900000113.1I106 G107 M108I106-G152 PolarHBondContact O-N 3.37Å; I106-G152 VanDerWaalsContact O-N 3.11Å; G107-G152 CarbonylContact C-O 3.56Å; G107-G152 WeakPolarHBondContact CA-O 3.32Å; M108-G152 WeakPolarHBondContact CG-O 3.45Å; M108-G152 PolarHBondContact N-O 3.11Å
153N98.9Very high98Very high66 Ų6672.2 Ų72.235%0.35340%0.398SS..EExtended strand (participates in β ladder)trans-87.6136.8-179.7-82.9-22.7000112.3G109 I176 L177G109-N153 VanDerWaalsContact CA-OD1 3.3Å; G109-N153 WeakPolarHBondContact CA-OD1 3.38Å; G109-N153 WeakPolarHBondContact O-CA 3.45Å; G109-N153 PolarHBondContact O-OD1 2.89Å; N153-I176 HydrophobicContact CB-CD1 3.73Å; N153-L177 PolarHBondContact O-N 3.35Å
154L98.9Very high97.9Very high1 Ų168 Ų681%0.00538%0.384CS..EExtended strand (participates in β ladder)trans-92.2164.1160.8-63.5172.7000110V105 G109 A110 C111 G178 E180 A183 T199V105-L154 HydrophobicContact CG2-CD2 3.83Å; G109-L154 PolarHBondContact O-N 2.88Å; A110-L154 CarbonylContact C-O 3.55Å; A110-L154 WeakPolarHBondContact CA-O 3.44Å; A110-L154 HydrophobicContact CB-CB 4.48Å; C111-L154 PolarHBondContact N-O 3.42Å; L154-G178 CarbonylContact C-O 3.54Å; L154-G178 VanDerWaalsContact CA-O 3.3Å; L154-G178 WeakPolarHBondContact CA-O 3.2Å; L154-G178 WeakPolarHBondContact CD2-O 3.49Å; L154-E180 HydrophobicContact CB-CG 4.28Å; L154-E180 HydrophobicContact CD1-CG 4.07Å; L154-E180 HydrophobicContact CD2-CG 4.45Å; L154-A183 HydrophobicContact CD1-CB 3.94Å; L154-T199 HydrophobicContact CD1-CG2 3.59Å
155F98.9Very high97.6Very high8 Ų865.7 Ų65.74%0.03537%0.369CS..EExtended strand (participates in β ladder)trans-119.9117.8164.6-172.2-78.8000109.6C111 D113 A157 M167 M171 I176 G178 V179 E180C111-F155 HydrophobicContact CB-CB 4.5Å; C111-F155 HydrophobicContact CB-CD2 3.61Å; C111-F155 HydrophobicContact CB-CE2 4.22Å; C111-F155 HydrophobicContact CB-CG 4.37Å; D113-F155 HydrophobicContact CB-CE1 4.35Å; D113-F155 HydrophobicContact CB-CZ 3.96Å; F155-A157 HydrophobicContact CD1-CB 4.06Å; F155-A157 HydrophobicContact CE1-CB 3.94Å; F155-M167 HydrophobicContact CD2-CE 4.47Å; F155-M167 HydrophobicContact CE2-CE 3.5Å; F155-M167 VanDerWaalsContact CE2-CE 3.5Å; F155-M167 HydrophobicContact CZ-CE 3.83Å; F155-M171 HydrophobicContact CB-SD 4Å; F155-M171 HydrophobicContact CD1-CE 3.42Å; F155-M171 VanDerWaalsContact CD1-CE 3.42Å; F155-M171 HydrophobicContact CD1-SD 4.01Å; F155-M171 HydrophobicContact CD2-CE 3.88Å; F155-M171 HydrophobicContact CD2-CG 4.05Å; F155-M171 HydrophobicContact CD2-SD 4.11Å; F155-M171 HydrophobicContact CE1-CE 3.41Å; F155-M171 VanDerWaalsContact CE1-CE 3.41Å; F155-M171 HydrophobicContact CE2-CE 3.89Å; F155-M171 HydrophobicContact CG-CE 3.66Å; F155-M171 HydrophobicContact CG-CG 4.29Å; F155-M171 HydrophobicContact CG-SD 3.77Å; F155-M171 HydrophobicContact CZ-CE 3.65Å; F155-I176 HydrophobicContact CB-CG1 4.47Å; F155-I176 HydrophobicContact CB-CG2 3.73Å; F155-G178 PolarHBondContact N-O 3.12Å; F155-V179 HydrophobicContact CD1-CG1 4.3Å; F155-V179 CarbonylContact O-C 3.51Å; F155-V179 WeakPolarHBondContact O-CA 3.46Å; F155-E180 PolarHBondContact O-N 2.92Å
156S98.9Very high97.5Very high0 Ų069.8 Ų69.80%039%0.387CS..EExtended strand (participates in β ladder)trans-9298.5177.4-53.40000110.4C111 T112 E180 A183 A184C111-S156 PolarHBondContact O-N 2.84Å; T112-S156 WeakPolarHBondContact CA-O 3.46Å; T112-S156 WeakPolarHBondContact CB-O 3.45Å; T112-S156 PolarHBondContact OG1-O 3.08Å; S156-E180 CarbonylContact C-O 3.57Å; S156-E180 VanDerWaalsContact CA-O 3.26Å; S156-E180 WeakPolarHBondContact CA-O 3.32Å; S156-E180 WeakPolarHBondContact CA-OE1 3.15Å; S156-E180 VanDerWaalsContact CB-OE1 3.25Å; S156-E180 WeakPolarHBondContact CB-OE1 3.45Å; S156-E180 PolarHBondContact OG-OE1 2.77Å; S156-A183 PolarHBondContact OG-N 2.94Å; S156-A184 WeakPolarHBondContact OG-CB 3.42Å; S156-A184 PolarHBondContact OG-N 2.96Å
157A98.8Very high97.5Very high8 Ų869.2 Ų69.27%0.06637%0.366CS..  trans-85.6136.6-17900000112.1D113 F155 L159 V179 E180 M181D113-A157 WeakPolarHBondContact OD1-CA 3.49Å; F155-A157 HydrophobicContact CD1-CB 4.06Å; F155-A157 HydrophobicContact CE1-CB 3.94Å; A157-L159 VanDerWaalsContact C-N 3.35Å; A157-V179 HydrophobicContact CB-CG1 4.2Å; A157-E180 PolarHBondContact N-O 2.86Å; A157-M181 WeakPolarHBondContact O-CE 3.48Å; A157-M181 WeakPolarHBondContact O-CG 3.35Å
158D98.7Very high97.5Very high64 Ų6469.8 Ų69.834%0.34237%0.368SS..SBendtrans-76.2-25.6167.9-87.7-15.4000111.6D113 S114D113-D158 PolarHBondContact OD1-N 2.94Å; S114-D158 WeakPolarHBondContact CA-OD2 3.34Å; S114-D158 WeakPolarHBondContact CB-OD2 3.34Å; S114-D158 PolarHBondContact OG-OD1 3.45Å; S114-D158 PolarHBondContact OG-OD2 3.43Å
159L98.3Very high97.6Very high95 Ų9566.5 Ų66.550%0.49735%0.35SS..  trans-113.9106.1-177.9-61.3179.4000111.9A157 Y161A157-L159 VanDerWaalsContact C-N 3.35Å; L159-Y161 VanDerWaalsContact C-N 3.33Å; L159-Y161 PolarHBondContact O-N 3.14Å
160F97.3Very high97.6Very high137 Ų13768 Ų6860%0.60136%0.356SS*.SBendtrans-61.6-42.4171.2-172.5-88.3000111.8S162 M181F160-S162 PolarHBondContact O-N 3.2Å; F160-M181 HydrophobicContact CB-CE 4.3Å; F160-M181 HydrophobicContact CB-SD 4Å; F160-M181 HydrophobicContact CD2-SD 4.02Å
161Y96.8Very high97.6Very high203 Ų20363.9 Ų63.980%0.79634%0.341SS*.SBendtrans-9671.7173.4-59.2-70.6000109.5L159L159-Y161 VanDerWaalsContact C-N 3.33Å; L159-Y161 PolarHBondContact O-N 3.14Å
162S96.7Very high97.6Very high42 Ų4263.8 Ų63.829%0.29434%0.336SS..  trans-63.3129.9-179.3-179.10000111.3F160 D164F160-S162 PolarHBondContact O-N 3.2Å; S162-D164 VanDerWaalsContact C-N 3.25Å; S162-D164 PolarHBondContact OG-N 3.42Å; S162-D164 VanDerWaalsContact OG-N 3.09Å; S162-D164 PolarHBondContact OG-O 2.93Å; S162-D164 VanDerWaalsContact OG-O 3.06Å
163P96.6Very high97.6Very high116 Ų11671.3 Ų71.375%0.75337%0.365SS*.SBendtrans-75.8-17169.132.9-35.1000112.4
164D96Very high97.6Very high79 Ų7976.5 Ų76.542%0.42238%0.381SS..  trans-98.590.5179.1-175.2-3.3000109.5S162 E166 M167S162-D164 VanDerWaalsContact C-N 3.25Å; S162-D164 PolarHBondContact OG-N 3.42Å; S162-D164 VanDerWaalsContact OG-N 3.09Å; S162-D164 PolarHBondContact OG-O 2.93Å; S162-D164 VanDerWaalsContact OG-O 3.06Å; D164-E166 PolarHBondContact OD1-N 2.92Å; D164-M167 HydrophobicContact CB-CB 4.36Å; D164-M167 PolarHBondContact OD1-N 3.34Å; D164-M167 VanDerWaalsContact OD1-N 3.09Å
165G92.5Very high97.5Very high42 Ų4278 Ų7843%0.43340%0.397SS..SBendtrans-73-26.4176.100000113.5M167 F168G165-M167 PolarHBondContact O-N 2.92Å; G165-F168 WeakPolarHBondContact O-CD2 3.25Å; G165-F168 PolarHBondContact O-N 3.38Å
166E96.4Very high97.5Very high150 Ų15077.9 Ų77.970%0.70140%0.397SS*.THydrogen-bonded Turntrans-68.3-25.9179.1-64.5-173.1176.100111.2D164 F168 D169 V170D164-E166 PolarHBondContact OD1-N 2.92Å; E166-F168 PolarHBondContact O-N 2.86Å; E166-F168 VanDerWaalsContact O-N 3.17Å; E166-D169 WeakPolarHBondContact O-CA 3.26Å; E166-D169 VanDerWaalsContact O-CB 3.29Å; E166-D169 WeakPolarHBondContact O-CB 3.36Å; E166-D169 PolarHBondContact O-N 3.45Å; E166-V170 PolarHBondContact O-N 2.72Å
167M97.7Very high97.5Very high57 Ų5778.8 Ų78.828%0.28140%0.401SS..Hα-helixtrans-56.7-31.2174-168.959.6-173.400112.7F155 D164 G165 D169 V170 M171F155-M167 HydrophobicContact CD2-CE 4.47Å; F155-M167 HydrophobicContact CE2-CE 3.5Å; F155-M167 VanDerWaalsContact CE2-CE 3.5Å; F155-M167 HydrophobicContact CZ-CE 3.83Å; D164-M167 HydrophobicContact CB-CB 4.36Å; D164-M167 PolarHBondContact OD1-N 3.34Å; D164-M167 VanDerWaalsContact OD1-N 3.09Å; G165-M167 PolarHBondContact O-N 2.92Å; M167-D169 VanDerWaalsContact C-N 3.3Å; M167-D169 PolarHBondContact O-N 3.4Å; M167-V170 WeakPolarHBondContact O-CB 3.46Å; M167-V170 PolarHBondContact O-N 3.02Å; M167-V170 HydrophobicContact SD-CB 4.15Å; M167-V170 HydrophobicContact SD-CG1 4.42Å; M167-V170 HydrophobicContact SD-CG2 4.49Å; M167-M171 HydrophobicContact CB-CE 4.4Å; M167-M171 HydrophobicContact CE-CE 4.39Å; M167-M171 HydrophobicContact CG-CE 3.57Å; M167-M171 VanDerWaalsContact O-CG 3.3Å; M167-M171 WeakPolarHBondContact O-CG 3.26Å; M167-M171 PolarHBondContact O-N 3.04Å
168F97Very high97.5Very high39 Ų3978.4 Ų78.417%0.17140%0.398CS..Hα-helixtrans-66.3-31.4175-62.8-58.3000112.6V95 G165 E166 V170 M171 E172 V179 I207 R208V95-F168 HydrophobicContact CG1-CB 4.31Å; V95-F168 HydrophobicContact CG1-CD1 3.97Å; G165-F168 WeakPolarHBondContact O-CD2 3.25Å; G165-F168 PolarHBondContact O-N 3.38Å; E166-F168 PolarHBondContact O-N 2.86Å; E166-F168 VanDerWaalsContact O-N 3.17Å; F168-V170 VanDerWaalsContact C-N 3.33Å; F168-M171 HydrophobicContact CD1-CE 4.16Å; F168-M171 HydrophobicContact CD1-SD 3.87Å; F168-M171 HydrophobicContact CE1-CE 4.27Å; F168-M171 HydrophobicContact CE1-SD 4.32Å; F168-M171 PolarHBondContact O-N 2.72Å; F168-E172 WeakPolarHBondContact O-CB 3.31Å; F168-E172 PolarHBondContact O-N 3.23Å; F168-V179 HydrophobicContact CD1-CG2 4.5Å; F168-V179 HydrophobicContact CE1-CG2 4.39Å; F168-I207 HydrophobicContact CD1-CD1 4.05Å; F168-I207 HydrophobicContact CD1-CG2 4.25Å; F168-I207 HydrophobicContact CD2-CG2 4.05Å; F168-I207 HydrophobicContact CE1-CD1 3.76Å; F168-I207 HydrophobicContact CE1-CG2 4.31Å; F168-I207 HydrophobicContact CE2-CG2 4.1Å; F168-I207 HydrophobicContact CG-CG2 4.12Å; F168-I207 HydrophobicContact CZ-CD1 4.4Å; F168-I207 HydrophobicContact CZ-CG2 4.24Å; F168-R208 VanDerWaalsContact C-NH2 3.25Å; F168-R208 PolarHBondContact O-NH2 3.45Å
169D97.5Very high97.5Very high85 Ų8576.2 Ų76.246%0.45539%0.387SS..Hα-helixtrans-67-38.3173.7-56.4-19000110.8E166 M167 E172 K173 R208E166-D169 WeakPolarHBondContact O-CA 3.26Å; E166-D169 VanDerWaalsContact O-CB 3.29Å; E166-D169 WeakPolarHBondContact O-CB 3.36Å; E166-D169 PolarHBondContact O-N 3.45Å; M167-D169 VanDerWaalsContact C-N 3.3Å; M167-D169 PolarHBondContact O-N 3.4Å; D169-E172 PolarHBondContact O-N 2.87Å; D169-K173 VanDerWaalsContact O-CB 3.3Å; D169-K173 WeakPolarHBondContact O-CB 3.44Å; D169-K173 PolarHBondContact O-N 3.45Å; D169-R208 VanDerWaalsContact CA-NH2 3.26Å; D169-R208 IonicContact OD1-CZ 2.64Å; D169-R208 IonicContact OD1-NH1 3.01Å; D169-R208 PolarHBondContact OD1-NH1 2.98Å; D169-R208 IonicContact OD1-NH2 2.75Å; D169-R208 PolarHBondContact OD1-NH2 2.83Å
170V98.6Very high97.5Very high64 Ų6472 Ų7239%0.38837%0.365SS..Hα-helixtrans-64.8-47.7173.9-1780000110.3E166 M167 F168 E172 K173 Y174E166-V170 PolarHBondContact O-N 2.72Å; M167-V170 WeakPolarHBondContact O-CB 3.46Å; M167-V170 PolarHBondContact O-N 3.02Å; M167-V170 HydrophobicContact SD-CB 4.15Å; M167-V170 HydrophobicContact SD-CG1 4.42Å; M167-V170 HydrophobicContact SD-CG2 4.49Å; F168-V170 VanDerWaalsContact C-N 3.33Å; V170-E172 VanDerWaalsContact C-N 3.31Å; V170-E172 PolarHBondContact O-N 3.13Å; V170-K173 PolarHBondContact O-N 3.39Å; V170-Y174 HydrophobicContact CG1-CD2 3.83Å; V170-Y174 HydrophobicContact CG1-CE2 4.01Å; V170-Y174 WeakPolarHBondContact O-CD2 3.29Å; V170-Y174 PolarHBondContact O-N 3.4Å
171M98.5Very high97.6Very high10 Ų1067 Ų675%0.04934%0.344CS..Hα-helixtrans-57.5-44.4177-68.3-179.5-156.900111.7V95 F155 M167 F168 Y174 G175 I176 V179V95-M171 HydrophobicContact CG2-CB 4.17Å; F155-M171 HydrophobicContact CB-SD 4Å; F155-M171 HydrophobicContact CD1-CE 3.42Å; F155-M171 VanDerWaalsContact CD1-CE 3.42Å; F155-M171 HydrophobicContact CD1-SD 4.01Å; F155-M171 HydrophobicContact CD2-CE 3.88Å; F155-M171 HydrophobicContact CD2-CG 4.05Å; F155-M171 HydrophobicContact CD2-SD 4.11Å; F155-M171 HydrophobicContact CE1-CE 3.41Å; F155-M171 VanDerWaalsContact CE1-CE 3.41Å; F155-M171 HydrophobicContact CE2-CE 3.89Å; F155-M171 HydrophobicContact CG-CE 3.66Å; F155-M171 HydrophobicContact CG-CG 4.29Å; F155-M171 HydrophobicContact CG-SD 3.77Å; F155-M171 HydrophobicContact CZ-CE 3.65Å; M167-M171 HydrophobicContact CB-CE 4.4Å; M167-M171 HydrophobicContact CE-CE 4.39Å; M167-M171 HydrophobicContact CG-CE 3.57Å; M167-M171 VanDerWaalsContact O-CG 3.3Å; M167-M171 WeakPolarHBondContact O-CG 3.26Å; M167-M171 PolarHBondContact O-N 3.04Å; F168-M171 HydrophobicContact CD1-CE 4.16Å; F168-M171 HydrophobicContact CD1-SD 3.87Å; F168-M171 HydrophobicContact CE1-CE 4.27Å; F168-M171 HydrophobicContact CE1-SD 4.32Å; F168-M171 PolarHBondContact O-N 2.72Å; M171-Y174 PolarHBondContact O-N 3.11Å; M171-G175 PolarHBondContact O-N 2.85Å; M171-G175 VanDerWaalsContact O-N 3.16Å; M171-I176 HydrophobicContact CB-CB 3.95Å; M171-I176 HydrophobicContact CB-CG1 3.83Å; M171-I176 HydrophobicContact CB-CG2 4.45Å; M171-I176 HydrophobicContact CG-CG1 4.19Å; M171-I176 WeakPolarHBondContact O-CB 3.36Å; M171-I176 WeakPolarHBondContact O-CG1 3.41Å; M171-I176 PolarHBondContact O-N 2.94Å; M171-V179 HydrophobicContact SD-CG2 3.57Å; M171-V179 VanDerWaalsContact SD-CG2 3.57Å
172E98Very high97.7Very high61 Ų6157.8 Ų57.829%0.28531%0.308SS..Hα-helixtrans-62.2-47.6176.7-172.1178165.200111.6V95 L96 P97 F168 D169 V170 Y174 G175 R208V95-E172 HydrophobicContact CB-CB 4.4Å; V95-E172 HydrophobicContact CG2-CB 4.27Å; L96-E172 HydrophobicContact CD2-CG 4.06Å; P97-E172 WeakPolarHBondContact CD-OE1 3.22Å; F168-E172 WeakPolarHBondContact O-CB 3.31Å; F168-E172 PolarHBondContact O-N 3.23Å; D169-E172 PolarHBondContact O-N 2.87Å; V170-E172 VanDerWaalsContact C-N 3.31Å; V170-E172 PolarHBondContact O-N 3.13Å; E172-Y174 VanDerWaalsContact C-N 3.27Å; E172-Y174 PolarHBondContact O-N 2.91Å; E172-G175 PolarHBondContact O-N 2.81Å; E172-G175 VanDerWaalsContact O-N 3.08Å; E172-R208 IonicContact OE2-CZ 2.79Å; E172-R208 IonicContact OE2-NE 3.1Å; E172-R208 PolarHBondContact OE2-NE 3.43Å; E172-R208 IonicContact OE2-NH2 3.2Å; E172-R208 PolarHBondContact OE2-NH2 3.32Å
173K98.4Very high97.8Very high171 Ų17155.8 Ų55.874%0.74329%0.294SS*.Hα-helixtrans-57.8-38178.5178.4-179.9178.2-179.70113D169 V170D169-K173 VanDerWaalsContact O-CB 3.3Å; D169-K173 WeakPolarHBondContact O-CB 3.44Å; D169-K173 PolarHBondContact O-N 3.45Å; V170-K173 PolarHBondContact O-N 3.39Å
174Y98.7Very high97.9Very high174 Ų17450.2 Ų50.268%0.68226%0.258SS*.THydrogen-bonded Turntrans-92.17.8-179.8-75.5-82.5000113.9V170 M171 E172V170-Y174 HydrophobicContact CG1-CD2 3.83Å; V170-Y174 HydrophobicContact CG1-CE2 4.01Å; V170-Y174 WeakPolarHBondContact O-CD2 3.29Å; V170-Y174 PolarHBondContact O-N 3.4Å; M171-Y174 PolarHBondContact O-N 3.11Å; E172-Y174 VanDerWaalsContact C-N 3.27Å; E172-Y174 PolarHBondContact O-N 2.91Å
175G98.3Very high98.1Very high33 Ų3346.5 Ų46.534%0.3424%0.238SC..THydrogen-bonded Turntrans77.330170.400000115.1M171 E172 L177M171-G175 PolarHBondContact O-N 2.85Å; M171-G175 VanDerWaalsContact O-N 3.16Å; E172-G175 PolarHBondContact O-N 2.81Å; E172-G175 VanDerWaalsContact O-N 3.08Å; G175-L177 PolarHBondContact O-N 3.16Å
176I98.7Very high98.4Very high6 Ų644.6 Ų44.63%0.03122%0.218CC..  trans-65.1123.7173.2-62.4-56.8000109.9V95 L96 C111 N153 F155 M171V95-I176 HydrophobicContact CG2-CB 4.42Å; V95-I176 WeakPolarHBondContact CG2-O 3.26Å; L96-I176 WeakPolarHBondContact CD1-O 3.34Å; L96-I176 WeakPolarHBondContact CG-O 3.33Å; C111-I176 HydrophobicContact CB-CD1 4.29Å; N153-I176 HydrophobicContact CB-CD1 3.73Å; F155-I176 HydrophobicContact CB-CG1 4.47Å; F155-I176 HydrophobicContact CB-CG2 3.73Å; M171-I176 HydrophobicContact CB-CB 3.95Å; M171-I176 HydrophobicContact CB-CG1 3.83Å; M171-I176 HydrophobicContact CB-CG2 4.45Å; M171-I176 HydrophobicContact CG-CG1 4.19Å; M171-I176 WeakPolarHBondContact O-CB 3.36Å; M171-I176 WeakPolarHBondContact O-CG1 3.41Å; M171-I176 PolarHBondContact O-N 2.94Å
177L98.6Very high98.5Very high18 Ų1837.6 Ų37.69%0.09419%0.185CC..  trans-76.1-37.5-177.6-65.7-176.8000112.7L96 V99 V105 R150 N153 G175L96-L177 HydrophobicContact CD1-CD2 3.87Å; V99-L177 HydrophobicContact CG2-CD2 4.36Å; V105-L177 HydrophobicContact CB-CB 4.43Å; V105-L177 HydrophobicContact CG1-CB 4.1Å; V105-L177 HydrophobicContact CG1-CD1 4.49Å; R150-L177 HydrophobicContact CB-CD1 3.84Å; N153-L177 PolarHBondContact O-N 3.35Å; G175-L177 PolarHBondContact O-N 3.16Å
178G98.5Very high98.6Very high0 Ų035 Ų350%017%0.173CC..EExtended strand (participates in β ladder)trans-158.7142.1-176.100000112.5G93 L154 F155G93-G178 CarbonylContact O-C 3.51Å; G93-G178 WeakPolarHBondContact O-CA 3.43Å; L154-G178 CarbonylContact C-O 3.54Å; L154-G178 VanDerWaalsContact CA-O 3.3Å; L154-G178 WeakPolarHBondContact CA-O 3.2Å; L154-G178 WeakPolarHBondContact CD2-O 3.49Å; F155-G178 PolarHBondContact N-O 3.12Å
179V98.7Very high98.6Very high19 Ų1933.1 Ų33.112%0.11517%0.165CC..EExtended strand (participates in β ladder)trans-97.6123.4174.3-171.90000108.5C92 G93 V95 F155 A157 F168 M171 I207C92-V179 CarbonylContact C-O 3.57Å; C92-V179 WeakPolarHBondContact CA-O 3.38Å; C92-V179 VanDerWaalsContact CB-O 3.26Å; C92-V179 WeakPolarHBondContact CB-O 3.49Å; G93-V179 PolarHBondContact N-O 2.94Å; G93-V179 PolarHBondContact O-N 2.62Å; V95-V179 HydrophobicContact CG1-CG2 4.01Å; F155-V179 HydrophobicContact CD1-CG1 4.3Å; F155-V179 CarbonylContact O-C 3.51Å; F155-V179 WeakPolarHBondContact O-CA 3.46Å; A157-V179 HydrophobicContact CB-CG1 4.2Å; F168-V179 HydrophobicContact CD1-CG2 4.5Å; F168-V179 HydrophobicContact CE1-CG2 4.39Å; M171-V179 HydrophobicContact SD-CG2 3.57Å; M171-V179 VanDerWaalsContact SD-CG2 3.57Å; V179-I207 HydrophobicContact CB-CD1 3.97Å; V179-I207 HydrophobicContact CG2-CD1 3.75Å
180E98.7Very high98.7Very high6 Ų629.4 Ų29.43%0.02815%0.146CC..EExtended strand (participates in β ladder)trans-140.4-166.2177.557.382.6-110.600108.7R88 C92 L154 F155 S156 A157 E182 A183R88-E180 IonicContact CZ-OE2 3.03Å; R88-E180 IonicContact NE-OE2 3.41Å; R88-E180 PolarHBondContact NE-OE2 2.77Å; R88-E180 IonicContact NH2-OE2 3.76Å; R88-E180 PolarHBondContact NH2-OE2 3.24Å; C92-E180 HydrophobicContact CB-CB 4.04Å; L154-E180 HydrophobicContact CB-CG 4.28Å; L154-E180 HydrophobicContact CD1-CG 4.07Å; L154-E180 HydrophobicContact CD2-CG 4.45Å; F155-E180 PolarHBondContact O-N 2.92Å; S156-E180 CarbonylContact C-O 3.57Å; S156-E180 VanDerWaalsContact CA-O 3.26Å; S156-E180 WeakPolarHBondContact CA-O 3.32Å; S156-E180 WeakPolarHBondContact CA-OE1 3.15Å; S156-E180 VanDerWaalsContact CB-OE1 3.25Å; S156-E180 WeakPolarHBondContact CB-OE1 3.45Å; S156-E180 PolarHBondContact OG-OE1 2.77Å; A157-E180 PolarHBondContact N-O 2.86Å; E180-E182 PolarHBondContact OE1-N 3.05Å; E180-E182 VanDerWaalsContact OE1-N 3.16Å; E180-E182 PolarHBondContact OE2-N 3.05Å; E180-E182 VanDerWaalsContact OE2-N 3.12Å; E180-A183 VanDerWaalsContact OE1-CB 3.31Å; E180-A183 WeakPolarHBondContact OE1-CB 3.39Å; E180-A183 PolarHBondContact OE1-N 3.02Å; E180-A183 PolarHBondContact OE2-N 3.42Å
181M98.9Very high98.7Very high32 Ų3229.3 Ų29.316%0.15815%0.152CC..SBendtrans-131.210-169.1-62.2-173.872.100114.7G66 I67 A157 F160G66-M181 CarbonylContact C-O 3.49Å; G66-M181 WeakPolarHBondContact CA-O 3.47Å; I67-M181 WeakPolarHBondContact CG1-O 3.47Å; I67-M181 PolarHBondContact N-O 2.93Å; A157-M181 WeakPolarHBondContact O-CE 3.48Å; A157-M181 WeakPolarHBondContact O-CG 3.35Å; F160-M181 HydrophobicContact CB-CE 4.3Å; F160-M181 HydrophobicContact CB-SD 4Å; F160-M181 HydrophobicContact CD2-SD 4.02Å
182E99Very high98.7Very high9 Ų933.9 Ų33.94%0.04217%0.173CC..SBendtrans-140.8-28.6-167.9-68.587.1-166.200116.3H63 M65 G66 C70 R88 E180 A184 G185 I186H63-E182 VanDerWaalsContact CE1-CG 3.44Å; H63-E182 WeakPolarHBondContact CE1-CG 3.38Å; H63-E182 IonicContact CE1-OE1 3.63Å; H63-E182 IonicContact CE1-OE2 3.95Å; M65-E182 VanDerWaalsContact CA-OE1 3.26Å; M65-E182 WeakPolarHBondContact CA-OE1 3.33Å; G66-E182 PolarHBondContact N-OE1 3.44Å; C70-E182 HydrophobicContact CB-CB 4.15Å; C70-E182 HydrophobicContact CB-CG 3.85Å; R88-E182 IonicContact CZ-OE2 3.12Å; R88-E182 IonicContact NE-OE2 3.79Å; R88-E182 IonicContact NH1-OE2 2.77Å; R88-E182 PolarHBondContact NH1-OE2 3.23Å; R88-E182 IonicContact NH2-OE2 2.75Å; R88-E182 PolarHBondContact NH2-OE2 3.32Å; E180-E182 PolarHBondContact OE1-N 3.05Å; E180-E182 VanDerWaalsContact OE1-N 3.16Å; E180-E182 PolarHBondContact OE2-N 3.05Å; E180-E182 VanDerWaalsContact OE2-N 3.12Å; E182-A184 PolarHBondContact O-N 3.01Å; E182-G185 WeakPolarHBondContact O-CA 3.39Å; E182-G185 PolarHBondContact O-N 3.39Å; E182-I186 HydrophobicContact CB-CD1 4.23Å; E182-I186 PolarHBondContact O-N 2.8Å
183A99Very high98.8Very high0 Ų034.5 Ų34.50%018%0.175CC..Hα-helixtrans-54.8-48.7-16900000113.3A110 L154 S156 E180 G185 I186 Y187 T199A110-A183 HydrophobicContact CB-CB 3.64Å; L154-A183 HydrophobicContact CD1-CB 3.94Å; S156-A183 PolarHBondContact OG-N 2.94Å; E180-A183 VanDerWaalsContact OE1-CB 3.31Å; E180-A183 WeakPolarHBondContact OE1-CB 3.39Å; E180-A183 PolarHBondContact OE1-N 3.02Å; E180-A183 PolarHBondContact OE2-N 3.42Å; A183-G185 PolarHBondContact O-N 3.03Å; A183-I186 PolarHBondContact O-N 2.93Å; A183-Y187 HydrophobicContact CB-CE2 4.26Å; A183-Y187 WeakPolarHBondContact O-CB 3.46Å; A183-Y187 WeakPolarHBondContact O-CD1 3.33Å; A183-Y187 PolarHBondContact O-N 2.85Å; A183-T199 HydrophobicContact CB-CG2 4.04Å; A183-T199 WeakPolarHBondContact CB-OG1 3.39Å
184A99Very high98.8Very high0 Ų029.9 Ų29.90%018%0.176CC..Hα-helixtrans-63.9-29.8-179.900000113.1I67 A110 T112 N117 A128 S156 E182 G188I67-A184 HydrophobicContact CD1-CB 4.42Å; A110-A184 HydrophobicContact CB-CB 3.81Å; T112-A184 HydrophobicContact CG2-CB 3.83Å; N117-A184 PolarHBondContact ND2-O 3.45Å; A128-A184 HydrophobicContact CB-CB 4.26Å; S156-A184 WeakPolarHBondContact OG-CB 3.42Å; S156-A184 PolarHBondContact OG-N 2.96Å; E182-A184 PolarHBondContact O-N 3.01Å; A184-G188 PolarHBondContact O-N 3.08Å; A184-G188 VanDerWaalsContact O-N 3.15Å
185G99Very high98.8Very high0 Ų022.5 Ų22.50%015%0.151CC..Hα-helixtrans-69.5-51.217300000111.6E182 A183 Y187 G188 V189E182-G185 WeakPolarHBondContact O-CA 3.39Å; E182-G185 PolarHBondContact O-N 3.39Å; A183-G185 PolarHBondContact O-N 3.03Å; G185-Y187 VanDerWaalsContact C-N 3.34Å; G185-Y187 PolarHBondContact O-N 3.24Å; G185-G188 PolarHBondContact O-N 3Å; G185-V189 WeakPolarHBondContact O-CG2 3.26Å; G185-V189 PolarHBondContact O-N 3.03Å
186I99Very high98.8Very high2 Ų224.6 Ų24.61%0.0115%0.151CC..Hα-helixtrans-61-43.4179.8-64178.8000110.9C70 T74 I86 R88 E182 A183 G188 V189 A190 A197C70-I186 HydrophobicContact CB-CD1 4.24Å; C70-I186 HydrophobicContact CB-CG1 4.05Å; T74-I186 HydrophobicContact CG2-CD1 4.44Å; T74-I186 HydrophobicContact CG2-CG1 4.1Å; T74-I186 HydrophobicContact CG2-CG2 4.26Å; I86-I186 HydrophobicContact CB-CG2 4.44Å; I86-I186 HydrophobicContact CG2-CG2 3.9Å; R88-I186 HydrophobicContact CB-CD1 3.81Å; R88-I186 HydrophobicContact CG-CD1 4.16Å; E182-I186 HydrophobicContact CB-CD1 4.23Å; E182-I186 PolarHBondContact O-N 2.8Å; A183-I186 PolarHBondContact O-N 2.93Å; I186-G188 VanDerWaalsContact C-N 3.35Å; I186-V189 PolarHBondContact O-N 3.3Å; I186-A190 WeakPolarHBondContact O-CB 3.25Å; I186-A190 PolarHBondContact O-N 3.49Å; I186-A197 HydrophobicContact CG2-CB 3.8Å
187Y99Very high98.8Very high3 Ų324.4 Ų24.41%0.01215%0.15CC..Hα-helixtrans-65.8-38.6177.8-63.1-10.8000111.8G107 A110 A128 A130 A183 G185 A190 A191 A197 T199G107-Y187 PolarHBondContact O-OH 2.77Å; A110-Y187 HydrophobicContact CB-CD2 3.89Å; A110-Y187 HydrophobicContact CB-CE2 3.91Å; A128-Y187 HydrophobicContact CB-CD2 4.39Å; A128-Y187 WeakPolarHBondContact O-CD2 3.31Å; A130-Y187 HydrophobicContact CB-CE1 4.2Å; A130-Y187 HydrophobicContact CB-CE2 4.29Å; A183-Y187 HydrophobicContact CB-CE2 4.26Å; A183-Y187 WeakPolarHBondContact O-CB 3.46Å; A183-Y187 WeakPolarHBondContact O-CD1 3.33Å; A183-Y187 PolarHBondContact O-N 2.85Å; G185-Y187 VanDerWaalsContact C-N 3.34Å; G185-Y187 PolarHBondContact O-N 3.24Å; Y187-A190 PolarHBondContact O-N 2.75Å; Y187-A191 WeakPolarHBondContact O-CB 3.5Å; Y187-A191 PolarHBondContact O-N 3Å; Y187-A197 HydrophobicContact CD1-CB 3.85Å; Y187-A197 HydrophobicContact CE1-CB 4.18Å; Y187-T199 WeakPolarHBondContact OH-CA 3.4Å; Y187-T199 WeakPolarHBondContact OH-CB 3.46Å; Y187-T199 PolarHBondContact OH-N 2.97Å; Y187-T199 PolarHBondContact OH-OG1 3.23Å
188G98.9Very high98.9Very high2 Ų223.6 Ų23.62%0.02115%0.146CC..Hα-helixtrans-61-44.117200000112.7A184 G185 I186 A191 E192A184-G188 PolarHBondContact O-N 3.08Å; A184-G188 VanDerWaalsContact O-N 3.15Å; G185-G188 PolarHBondContact O-N 3Å; I186-G188 VanDerWaalsContact C-N 3.35Å; G188-A191 PolarHBondContact O-N 3.33Å; G188-E192 WeakPolarHBondContact O-CB 3.18Å; G188-E192 PolarHBondContact O-N 3.16Å
189V99Very high98.9Very high1 Ų123.6 Ų23.61%0.00615%0.146CC..Hα-helixtrans-65.3-44.2176.4171.60000111.5K75 I78 G185 I186 A191 E192 F193K75-V189 HydrophobicContact CB-CG1 4.19Å; I78-V189 HydrophobicContact CD1-CG1 3.96Å; G185-V189 WeakPolarHBondContact O-CG2 3.26Å; G185-V189 PolarHBondContact O-N 3.03Å; I186-V189 PolarHBondContact O-N 3.3Å; V189-A191 VanDerWaalsContact C-N 3.3Å; V189-A191 PolarHBondContact O-N 3.08Å; V189-E192 PolarHBondContact O-N 3.29Å; V189-F193 HydrophobicContact CB-CD2 4.46Å; V189-F193 HydrophobicContact CG1-CD2 3.65Å; V189-F193 HydrophobicContact CG1-CE2 4.11Å; V189-F193 WeakPolarHBondContact O-CD2 3.42Å; V189-F193 PolarHBondContact O-N 3.1Å
190A98.9Very high98.9Very high7 Ų722.7 Ų22.76%0.05814%0.14CC..Hα-helixtrans-58.9-43.317800000111.5I186 Y187 G194 A195 A197I186-A190 WeakPolarHBondContact O-CB 3.25Å; I186-A190 PolarHBondContact O-N 3.49Å; Y187-A190 PolarHBondContact O-N 2.75Å; A190-G194 PolarHBondContact O-N 3.08Å; A190-A195 PolarHBondContact O-N 3.13Å; A190-A197 HydrophobicContact CB-CB 3.67Å
191A98.8Very high98.9Very high62 Ų6222.4 Ų22.451%0.51214%0.139SC..Hα-helixtrans-65-42.4174.900000112.8F126 Y187 G188 V189F126-A191 HydrophobicContact CE2-CB 4.42Å; F126-A191 HydrophobicContact CZ-CB 3.75Å; Y187-A191 WeakPolarHBondContact O-CB 3.5Å; Y187-A191 PolarHBondContact O-N 3Å; G188-A191 PolarHBondContact O-N 3.33Å; V189-A191 VanDerWaalsContact C-N 3.3Å; V189-A191 PolarHBondContact O-N 3.08Å
192E98.9Very high98.8Very high105 Ų10521.1 Ų21.149%0.49113%0.133SC..Hα-helixtrans-66.3-42.4-178.8-177.9175.1-176.600112.8R120 G188 V189R120-E192 IonicContact CZ-OE2 2.74Å; R120-E192 IonicContact NE-OE2 3.4Å; R120-E192 PolarHBondContact NE-OE2 3.41Å; R120-E192 IonicContact NH2-OE2 3.74Å; R120-E192 PolarHBondContact NH2-OE2 2.97Å; G188-E192 WeakPolarHBondContact O-CB 3.18Å; G188-E192 PolarHBondContact O-N 3.16Å; V189-E192 PolarHBondContact O-N 3.29Å
193F98.9Very high98.7Very high74 Ų7420.7 Ų20.733%0.32513%0.131SC..Hα-helixtrans-105.28.1-172.4-60.7-74.3000114.4K75 I78 T79 V189K75-F193 HydrophobicContact CB-CD2 4.4Å; K75-F193 HydrophobicContact CB-CE2 4.05Å; K75-F193 HydrophobicContact CG-CD2 4.15Å; K75-F193 HydrophobicContact CG-CE1 4.16Å; K75-F193 HydrophobicContact CG-CE2 3.64Å; K75-F193 HydrophobicContact CG-CZ 3.65Å; I78-F193 HydrophobicContact CG2-CB 3.79Å; T79-F193 HydrophobicContact CG2-CB 4.23Å; T79-F193 HydrophobicContact CG2-CD1 3.61Å; T79-F193 HydrophobicContact CG2-CE1 4.24Å; T79-F193 HydrophobicContact CG2-CG 4.02Å; V189-F193 HydrophobicContact CB-CD2 4.46Å; V189-F193 HydrophobicContact CG1-CD2 3.65Å; V189-F193 HydrophobicContact CG1-CE2 4.11Å; V189-F193 WeakPolarHBondContact O-CD2 3.42Å; V189-F193 PolarHBondContact O-N 3.1Å
194G98.5Very high98.6Very high74 Ų7420.8 Ų20.876%0.76313%0.132SC*.THydrogen-bonded Turntrans73.140.9171.700000114.4A190A190-G194 PolarHBondContact O-N 3.08Å
195A98.8Very high98.4Very high20 Ų2022.6 Ų22.617%0.16514%0.141CC..  trans-117.4177.6173.600000111.4I78 A190I78-A195 HydrophobicContact CB-CB 4.44Å; I78-A195 HydrophobicContact CD1-CB 3.54Å; I78-A195 HydrophobicContact CG1-CB 3.67Å; I78-A195 HydrophobicContact CG2-CB 3.87Å; A190-A195 PolarHBondContact O-N 3.13Å
196K98.9Very high98.2Very high76 Ų7622.9 Ų22.933%0.3314%0.143SC..EExtended strand (participates in β ladder)trans-110.6145.5175.3-63.9177.5168.3-124.70110.1K84 K85 I86 D131 D133 M134K84-K196 PolarHBondContact O-N 2.9Å; K85-K196 CarbonylContact C-O 3.38Å; K85-K196 WeakPolarHBondContact CA-O 3.48Å; K85-K196 HydrophobicContact CG-CB 4.24Å; I86-K196 PolarHBondContact N-O 3.36Å; D131-K196 HydrophobicContact CB-CB 3.82Å; D131-K196 HydrophobicContact CB-CD 4.38Å; D131-K196 HydrophobicContact CB-CG 4.09Å; D131-K196 IonicContact OD1-NZ 2.77Å; D131-K196 PolarHBondContact OD1-NZ 3.28Å; D131-K196 VanDerWaalsContact OD2-CD 3.29Å; D131-K196 WeakPolarHBondContact OD2-CD 3.18Å; D131-K196 VanDerWaalsContact OD2-CE 3.22Å; D131-K196 WeakPolarHBondContact OD2-CE 3.37Å; D131-K196 WeakPolarHBondContact OD2-CG 3.23Å; D131-K196 IonicContact OD2-NZ 3.33Å; D131-K196 PolarHBondContact OD2-NZ 3.42Å; D133-K196 IonicContact OD2-NZ 3.39Å; M134-K196 HydrophobicContact SD-CB 3.57Å; M134-K196 VanDerWaalsContact SD-CB 3.57Å
197A98.9Very high97.9Very high3 Ų324.7 Ų24.73%0.02515%0.152CC..EExtended strand (participates in β ladder)trans-142.5152.9178.600000113.1I86 A130 D131 I186 Y187 A190I86-A197 HydrophobicContact CB-CB 4.36Å; I86-A197 CarbonylContact O-C 3.58Å; I86-A197 VanDerWaalsContact O-CA 3.25Å; I86-A197 WeakPolarHBondContact O-CA 3.41Å; A130-A197 CarbonylContact C-O 3.59Å; A130-A197 WeakPolarHBondContact CA-O 3.49Å; A130-A197 WeakPolarHBondContact CB-O 3.2Å; D131-A197 PolarHBondContact N-O 3.47Å; I186-A197 HydrophobicContact CG2-CB 3.8Å; Y187-A197 HydrophobicContact CD1-CB 3.85Å; Y187-A197 HydrophobicContact CE1-CB 4.18Å; A190-A197 HydrophobicContact CB-CB 3.67Å
198L99Very high97.4Very high0 Ų028.7 Ų28.70%017%0.167CC..EExtended strand (participates in β ladder)trans-142.3145.2171.4178.564.7000109.5I86 I87 R88 I106 A130 M134 V135 A138 I200I86-L198 PolarHBondContact O-N 2.96Å; I87-L198 CarbonylContact C-O 3.53Å; I87-L198 WeakPolarHBondContact CA-O 3.49Å; R88-L198 PolarHBondContact N-O 2.74Å; I106-L198 HydrophobicContact CG2-CD1 3.89Å; A130-L198 HydrophobicContact CB-CD1 3.91Å; M134-L198 HydrophobicContact CB-CB 4.07Å; M134-L198 HydrophobicContact CB-CD2 4.3Å; M134-L198 HydrophobicContact CE-CB 3.78Å; V135-L198 HydrophobicContact CG2-CD1 3.67Å; A138-L198 HydrophobicContact CB-CD2 3.68Å; L198-I200 HydrophobicContact CD2-CD1 3.95Å; L198-I200 HydrophobicContact CD2-CG1 3.86Å; L198-I200 HydrophobicContact CG-CG1 4.06Å
199T99Very high97Very high0 Ų032 Ų320%019%0.187CC..EExtended strand (participates in β ladder)trans-117.5125.2167.1-58.20000109.6R88 G107 L154 A183 Y187R88-T199 HydrophobicContact CB-CG2 4.04Å; R88-T199 HydrophobicContact CG-CG2 3.82Å; G107-T199 PolarHBondContact N-O 2.91Å; L154-T199 HydrophobicContact CD1-CG2 3.59Å; A183-T199 HydrophobicContact CB-CG2 4.04Å; A183-T199 WeakPolarHBondContact CB-OG1 3.39Å; Y187-T199 WeakPolarHBondContact OH-CA 3.4Å; Y187-T199 WeakPolarHBondContact OH-CB 3.46Å; Y187-T199 PolarHBondContact OH-N 2.97Å; Y187-T199 PolarHBondContact OH-OG1 3.23Å
200I98.9Very high96.5Very high0 Ų039.4 Ų39.40%022%0.221CC..EExtended strand (participates in β ladder)trans-114.6133.8167-46.4178.6000106.3I87 R88 V89 G90 V104 V105 I106 A138 L198 M225 I228 A229I87-I200 HydrophobicContact CG2-CD1 4.26Å; I87-I200 HydrophobicContact CG2-CG1 4.41Å; R88-I200 PolarHBondContact O-N 2.7Å; R88-I200 VanDerWaalsContact O-O 3.13Å; V89-I200 CarbonylContact C-O 3.53Å; V89-I200 WeakPolarHBondContact CA-O 3.41Å; G90-I200 PolarHBondContact N-O 3.48Å; V104-I200 HydrophobicContact CG1-CG2 3.52Å; V105-I200 CarbonylContact O-C 3.51Å; V105-I200 WeakPolarHBondContact O-CA 3.2Å; I106-I200 HydrophobicContact CG1-CG2 4.32Å; A138-I200 HydrophobicContact CB-CD1 4Å; L198-I200 HydrophobicContact CD2-CD1 3.95Å; L198-I200 HydrophobicContact CD2-CG1 3.86Å; L198-I200 HydrophobicContact CG-CG1 4.06Å; I200-M225 HydrophobicContact CB-CG 4.02Å; I200-M225 HydrophobicContact CB-SD 4.26Å; I200-M225 HydrophobicContact CG2-CG 3.67Å; I200-M225 HydrophobicContact CG2-SD 4.19Å; I200-I228 HydrophobicContact CD1-CG2 3.9Å; I200-A229 HydrophobicContact CD1-CB 4.27Å
201C98.5Very high96Very high0 Ų044.1 Ų44.10%024%0.242CC..EExtended strand (participates in β ladder)trans-124.7148.9174.1-67.80000110.5G90 C92 V105G90-C201 WeakPolarHBondContact O-CA 3.33Å; C92-C201 HydrophobicContact CB-CB 3.9Å; C92-C201 VanDerWaalsContact SG-CB 3.59Å; V105-C201 HydrophobicContact CG2-CB 3.62Å; V105-C201 WeakPolarHBondContact CG2-O 3.42Å; V105-C201 PolarHBondContact N-O 2.95Å; V105-C201 PolarHBondContact O-N 2.98Å
202T97.7Very high95.6Very high5 Ų548 Ų483%0.03125%0.25CC..EExtended strand (participates in β ladder)trans-96.5134.1160.9-56.20000109.3G90 S91 C92 D103 S204 F222G90-T202 PolarHBondContact O-N 3.33Å; G90-T202 VanDerWaalsContact O-N 3.13Å; S91-T202 VanDerWaalsContact CA-O 3.26Å; S91-T202 WeakPolarHBondContact CA-O 3.43Å; C92-T202 PolarHBondContact N-O 2.93Å; C92-T202 VanDerWaalsContact N-O 3.08Å; D103-T202 WeakPolarHBondContact O-CA 3.34Å; T202-S204 PolarHBondContact O-N 3.45Å; T202-S204 VanDerWaalsContact O-N 3.1Å; T202-F222 HydrophobicContact CG2-CD1 3.56Å; T202-F222 HydrophobicContact CG2-CD2 4.31Å; T202-F222 HydrophobicContact CG2-CE1 3.6Å; T202-F222 HydrophobicContact CG2-CE2 4.33Å; T202-F222 HydrophobicContact CG2-CG 3.93Å; T202-F222 HydrophobicContact CG2-CZ 3.99Å
203V96.8Very high95Very high0 Ų043.4 Ų43.40%023%0.229CC..EExtended strand (participates in β ladder)trans-68109.1175.8179.50000109.2C92 A94 V99 K100 L101 R102 D103 V105 D205C92-V203 WeakPolarHBondContact O-CA 3.46Å; A94-V203 HydrophobicContact CB-CG1 3.73Å; V99-V203 HydrophobicContact CG1-CG2 3.67Å; K100-V203 VanDerWaalsContact O-CB 3.31Å; K100-V203 WeakPolarHBondContact O-CB 3.3Å; K100-V203 WeakPolarHBondContact O-CG1 3.5Å; L101-V203 HydrophobicContact CD2-CG1 4.34Å; R102-V203 PolarHBondContact N-O 3.25Å; D103-V203 HydrophobicContact CB-CB 4.44Å; D103-V203 HydrophobicContact CB-CG2 3.94Å; D103-V203 PolarHBondContact O-N 2.98Å; V105-V203 HydrophobicContact CG1-CG2 4.13Å; V203-D205 WeakPolarHBondContact CG1-O 3.29Å
204S95.5Very high94.5Very high3 Ų343.4 Ų43.42%0.02124%0.235CC..EExtended strand (participates in β ladder)trans-95.1-21.1-178.351.40000113.6C92 T202 Q212 T213C92-S204 PolarHBondContact O-N 3.34Å; C92-S204 PolarHBondContact O-OG 3.34Å; T202-S204 PolarHBondContact O-N 3.45Å; T202-S204 VanDerWaalsContact O-N 3.1Å; S204-Q212 CarbonylContact O-C 3.53Å; S204-Q212 WeakPolarHBondContact O-CA 2.8Å; S204-T213 PolarHBondContact O-N 3.03Å; S204-T213 PolarHBondContact O-OG1 3Å
205D95Very high93.7Very high37 Ų3743.1 Ų43.120%0.19823%0.225CC..EExtended strand (participates in β ladder)trans-153.4160.7-176.953.5-82.1000109.6G93 A94 L101 V203 E211 Q212G93-D205 CarbonylContact C-O 3.54Å; G93-D205 VanDerWaalsContact CA-O 3.32Å; G93-D205 WeakPolarHBondContact CA-O 3.48Å; G93-D205 WeakPolarHBondContact CA-OD2 3.19Å; A94-D205 PolarHBondContact N-O 2.91Å; L101-D205 VanDerWaalsContact CD2-CA 3.47Å; V203-D205 WeakPolarHBondContact CG1-O 3.29Å; D205-E211 CarbonylContact C-O 3.45Å; D205-E211 WeakPolarHBondContact CA-O 3.39Å; D205-E211 WeakPolarHBondContact CB-O 3.3Å; D205-Q212 HydrophobicContact CB-CB 3.88Å
206H95.6Very high92.9Very high7 Ų745 Ų453%0.03224%0.241CC..EExtended strand (participates in β ladder)trans-123.8112.1174-171.3-31.5000107.9A94 L96 V99 R208 T209 H210 E211A94-H206 HydrophobicContact CB-CB 4.45Å; A94-H206 PolarHBondContact O-ND1 3.45Å; L96-H206 PolarHBondContact O-NE2 3.2Å; V99-H206 PolarHBondContact O-CD2 3.3Å; H206-R208 PolarHBondContact ND1-N 3.42Å; H206-R208 PolarHBondContact O-N 2.93Å; H206-T209 VanDerWaalsContact CB-OG1 3.29Å; H206-T209 WeakPolarHBondContact CB-OG1 3.26Å; H206-T209 PolarHBondContact O-N 3.39Å; H206-H210 WeakPolarHBondContact O-CA 3.17Å; H206-H210 PolarHBondContact O-N 2.9Å; H206-E211 PolarHBondContact N-O 2.71Å
207I92.5Very high92.1Very high40 Ų4044 Ų4421%0.20524%0.237CC..THydrogen-bonded Turntrans-59.9-36.2-169.4-66.4163.4000111.3A94 V95 F168 V179 H210A94-I207 PolarHBondContact O-N 3.36Å; V95-I207 HydrophobicContact CG1-CB 4.44Å; V95-I207 HydrophobicContact CG1-CD1 3.82Å; F168-I207 HydrophobicContact CD1-CD1 4.05Å; F168-I207 HydrophobicContact CD1-CG2 4.25Å; F168-I207 HydrophobicContact CD2-CG2 4.05Å; F168-I207 HydrophobicContact CE1-CD1 3.76Å; F168-I207 HydrophobicContact CE1-CG2 4.31Å; F168-I207 HydrophobicContact CE2-CG2 4.1Å; F168-I207 HydrophobicContact CG-CG2 4.12Å; F168-I207 HydrophobicContact CZ-CD1 4.4Å; F168-I207 HydrophobicContact CZ-CG2 4.24Å; V179-I207 HydrophobicContact CB-CD1 3.97Å; V179-I207 HydrophobicContact CG2-CD1 3.75Å; I207-H210 PolarHBondContact O-CE1 3.49Å; I207-H210 PolarHBondContact O-ND1 3.28Å
208R88.5Confident91Very high86 Ų8646.9 Ų46.933%0.32525%0.248SC..THydrogen-bonded Turntrans-74.4-45.9177.6-54.7-57.6-167.1176.35.9114.9F168 D169 E172 H206F168-R208 VanDerWaalsContact C-NH2 3.25Å; F168-R208 PolarHBondContact O-NH2 3.45Å; D169-R208 VanDerWaalsContact CA-NH2 3.26Å; D169-R208 IonicContact OD1-CZ 2.64Å; D169-R208 IonicContact OD1-NH1 3.01Å; D169-R208 PolarHBondContact OD1-NH1 2.98Å; D169-R208 IonicContact OD1-NH2 2.75Å; D169-R208 PolarHBondContact OD1-NH2 2.83Å; E172-R208 IonicContact OE2-CZ 2.79Å; E172-R208 IonicContact OE2-NE 3.1Å; E172-R208 PolarHBondContact OE2-NE 3.43Å; E172-R208 IonicContact OE2-NH2 3.2Å; E172-R208 PolarHBondContact OE2-NH2 3.32Å; H206-R208 PolarHBondContact ND1-N 3.42Å; H206-R208 PolarHBondContact O-N 2.93Å
209T90.1Very high89.7Confident71 Ų7150 Ų5044%0.43626%0.262SS..THydrogen-bonded Turntrans-88.5-11.6-174.2650000112.3H206 E211H206-T209 VanDerWaalsContact CB-OG1 3.29Å; H206-T209 WeakPolarHBondContact CB-OG1 3.26Å; H206-T209 PolarHBondContact O-N 3.39Å; T209-E211 PolarHBondContact O-N 3.23Å; T209-E211 VanDerWaalsContact O-N 3.15Å; T209-E211 WeakPolarHBondContact OG1-CG 3.32Å; T209-E211 PolarHBondContact OG1-N 2.93Å
210H88.8Confident88.5Confident158 Ų15852.7 Ų52.773%0.73128%0.279SS*.  trans59.613.8-172.8-52.8-65.2000114.1H206 I207H206-H210 WeakPolarHBondContact O-CA 3.17Å; H206-H210 PolarHBondContact O-N 2.9Å; I207-H210 PolarHBondContact O-CE1 3.49Å; I207-H210 PolarHBondContact O-ND1 3.28Å
211E89Confident87.5Confident105 Ų10555.3 Ų55.349%0.49130%0.295SS..  trans-65.3134.5167.8-68.1180173.500108.8L101 D205 H206 T209L101-E211 HydrophobicContact CD1-CB 3.84Å; L101-E211 HydrophobicContact CD2-CB 4.5Å; L101-E211 HydrophobicContact CG-CB 4.21Å; D205-E211 CarbonylContact C-O 3.45Å; D205-E211 WeakPolarHBondContact CA-O 3.39Å; D205-E211 WeakPolarHBondContact CB-O 3.3Å; H206-E211 PolarHBondContact N-O 2.71Å; T209-E211 PolarHBondContact O-N 3.23Å; T209-E211 VanDerWaalsContact O-N 3.15Å; T209-E211 WeakPolarHBondContact OG1-CG 3.32Å; T209-E211 PolarHBondContact OG1-N 2.93Å
212Q89.8Confident87Confident144 Ų14455.8 Ų55.867%0.67330%0.297SS*.BIsolated β-bridgetrans-149.7146.1-178.859.8179.6-1.300110.8S204 D205S204-Q212 CarbonylContact O-C 3.53Å; S204-Q212 WeakPolarHBondContact O-CA 2.8Å; D205-Q212 HydrophobicContact CB-CB 3.88Å
213T87.3Confident86.8Confident8 Ų857.7 Ų57.75%0.04931%0.307CS..  trans-77.9160.1168.268.40000110.5S204 R218S204-T213 PolarHBondContact O-N 3.03Å; S204-T213 PolarHBondContact O-OG1 3Å; T213-R218 PolarHBondContact O-NH1 3.47Å; T213-R218 WeakPolarHBondContact OG1-CG 3.35Å
214T87.1Confident86.7Confident75 Ų7561.2 Ų61.246%0.4633%0.326SS..  trans-70160.7170.464.50000111.3A216 E217 R218T214-A216 VanDerWaalsContact C-N 3.28Å; T214-A216 PolarHBondContact O-N 2.86Å; T214-E217 PolarHBondContact N-OE2 2.79Å; T214-E217 PolarHBondContact O-N 2.92Å; T214-E217 WeakPolarHBondContact OG1-CB 3.12Å; T214-E217 WeakPolarHBondContact OG1-CG 3.32Å; T214-E217 PolarHBondContact OG1-N 2.98Å; T214-E217 VanDerWaalsContact OG1-N 3.1Å; T214-E217 PolarHBondContact OG1-OE2 3.2Å; T214-R218 PolarHBondContact O-N 3.17Å
215A83.1Confident86.8Confident67 Ų6761.1 Ų61.155%0.55433%0.325SS*.Hα-helixtrans-61.6-38.3173.800000111.9R218 Q219A215-R218 PolarHBondContact O-N 3.23Å; A215-Q219 PolarHBondContact O-N 2.96Å
216A81Confident87Confident61 Ų6159.5 Ų59.550%0.50432%0.316SS..Hα-helixtrans-62.7-44.5175.900000111.5T214 R218 Q219 T220T214-A216 VanDerWaalsContact C-N 3.28Å; T214-A216 PolarHBondContact O-N 2.86Å; A216-R218 VanDerWaalsContact C-N 3.34Å; A216-R218 PolarHBondContact O-N 2.87Å; A216-Q219 PolarHBondContact O-N 3.06Å; A216-Q219 VanDerWaalsContact O-N 3.11Å; A216-T220 PolarHBondContact O-N 3.11Å; A216-T220 PolarHBondContact O-OG1 3.15Å
217E81.3Confident87.1Confident53 Ų5362.8 Ų62.825%0.24833%0.331CS..Hα-helixtrans-60.3-43.5174.5-76.9171.4120.700111.8R102 T214 Q219 T220 T221R102-E217 IonicContact NH2-OE1 3.18Å; R102-E217 PolarHBondContact NH2-OE1 2.88Å; T214-E217 PolarHBondContact N-OE2 2.79Å; T214-E217 PolarHBondContact O-N 2.92Å; T214-E217 WeakPolarHBondContact OG1-CB 3.12Å; T214-E217 WeakPolarHBondContact OG1-CG 3.32Å; T214-E217 PolarHBondContact OG1-N 2.98Å; T214-E217 VanDerWaalsContact OG1-N 3.1Å; T214-E217 PolarHBondContact OG1-OE2 3.2Å; E217-Q219 PolarHBondContact O-N 3.25Å; E217-T220 PolarHBondContact O-N 2.83Å; E217-T221 VanDerWaalsContact C-OG1 3.27Å; E217-T221 WeakPolarHBondContact CA-OG1 3.27Å; E217-T221 HydrophobicContact CB-CG2 4.24Å; E217-T221 HydrophobicContact CG-CG2 4.14Å; E217-T221 WeakPolarHBondContact O-CB 3.42Å; E217-T221 PolarHBondContact O-N 2.95Å; E217-T221 PolarHBondContact O-OG1 3.4Å
218R76.9Confident87.4Confident65 Ų6560.9 Ų60.925%0.24532%0.321CS..Hα-helixtrans-60.1-32.3176.1-71.4-166.2-76.5-81-0.7112.6R25 T213 T214 A215 A216 F222R25-R218 PolarHBondContact NE-O 3.2Å; R25-R218 PolarHBondContact NH2-O 2.86Å; R25-R218 VanDerWaalsContact NH2-O 3.15Å; T213-R218 PolarHBondContact O-NH1 3.47Å; T213-R218 WeakPolarHBondContact OG1-CG 3.35Å; T214-R218 PolarHBondContact O-N 3.17Å; A215-R218 PolarHBondContact O-N 3.23Å; A216-R218 VanDerWaalsContact C-N 3.34Å; A216-R218 PolarHBondContact O-N 2.87Å; R218-F222 HydrophobicContact CB-CE2 3.85Å; R218-F222 HydrophobicContact CB-CZ 4.16Å; R218-F222 HydrophobicContact CG-CE2 3.75Å; R218-F222 HydrophobicContact CG-CZ 3.73Å; R218-F222 WeakPolarHBondContact O-CD2 3.46Å
219Q72Confident87.9Confident64 Ų6456.8 Ų56.830%0.29931%0.305SS..Hα-helixtrans-77.9-38.8-179.2-169.5-178.6-8.400112.5Y28 A215 A216 E217Y28-Q219 VanDerWaalsContact CD1-O 3.27Å; Y28-Q219 WeakPolarHBondContact CD1-O 3.36Å; A215-Q219 PolarHBondContact O-N 2.96Å; A216-Q219 PolarHBondContact O-N 3.06Å; A216-Q219 VanDerWaalsContact O-N 3.11Å; E217-Q219 PolarHBondContact O-N 3.25Å
220T74.3Confident88.3Confident57 Ų5753.5 Ų53.535%0.3529%0.285SS..Hα-helixtrans-123.7-6.9-165.262.30000116.3Y28 A216 E217 N223Y28-T220 HydrophobicContact CD2-CG2 4.04Å; Y28-T220 HydrophobicContact CE2-CG2 4.05Å; Y28-T220 PolarHBondContact OH-O 3.39Å; A216-T220 PolarHBondContact O-N 3.11Å; A216-T220 PolarHBondContact O-OG1 3.15Å; E217-T220 PolarHBondContact O-N 2.83Å; T220-N223 PolarHBondContact O-OD1 2.86Å
221T77.7Confident88.8Confident55 Ų5547.9 Ų47.934%0.33726%0.259SS..SBendtrans-110.5-5.7-172.968.80000114.5E217 N223E217-T221 VanDerWaalsContact C-OG1 3.27Å; E217-T221 WeakPolarHBondContact CA-OG1 3.27Å; E217-T221 HydrophobicContact CB-CG2 4.24Å; E217-T221 HydrophobicContact CG-CG2 4.14Å; E217-T221 WeakPolarHBondContact O-CB 3.42Å; E217-T221 PolarHBondContact O-N 2.95Å; E217-T221 PolarHBondContact O-OG1 3.4Å; T221-N223 PolarHBondContact O-N 3Å
222F86.6Confident89.2Confident11 Ų1143.1 Ų43.15%0.04824%0.237CC..  trans-83.539-178.9-62.4-14.9000113.3T202 R218 D224 M225T202-F222 HydrophobicContact CG2-CD1 3.56Å; T202-F222 HydrophobicContact CG2-CD2 4.31Å; T202-F222 HydrophobicContact CG2-CE1 3.6Å; T202-F222 HydrophobicContact CG2-CE2 4.33Å; T202-F222 HydrophobicContact CG2-CG 3.93Å; T202-F222 HydrophobicContact CG2-CZ 3.99Å; R218-F222 HydrophobicContact CB-CE2 3.85Å; R218-F222 HydrophobicContact CB-CZ 4.16Å; R218-F222 HydrophobicContact CG-CE2 3.75Å; R218-F222 HydrophobicContact CG-CZ 3.73Å; R218-F222 WeakPolarHBondContact O-CD2 3.46Å; F222-D224 VanDerWaalsContact C-N 3.29Å; F222-D224 PolarHBondContact O-N 3Å; F222-M225 HydrophobicContact CB-CE 4.19Å; F222-M225 PolarHBondContact O-N 3.43Å
223N94Very high89.7Confident44 Ų4436.5 Ų36.524%0.23521%0.207CC..Hα-helixtrans-67-30-171.9-68.3-13.7000113.2Y28 F33 T220 T221 I226 K227Y28-N223 WeakPolarHBondContact CE1-OD1 3.31Å; Y28-N223 PolarHBondContact OH-ND2 2.94Å; Y28-N223 PolarHBondContact OH-OD1 3.46Å; F33-N223 HydrophobicContact CZ-CB 3.96Å; T220-N223 PolarHBondContact O-OD1 2.86Å; T221-N223 PolarHBondContact O-N 3Å; N223-I226 PolarHBondContact O-N 3.06Å; N223-K227 VanDerWaalsContact O-CG 3.31Å; N223-K227 WeakPolarHBondContact O-CG 3.4Å; N223-K227 PolarHBondContact O-N 2.89Å
224D94.9Very high90.2Very high75 Ų7537.6 Ų37.640%0.40121%0.212SC..Hα-helixtrans-66.9-43.2-178.3-71.7-14.8000111.7I147 F222 I226 K227 I228I147-D224 HydrophobicContact CD1-CB 3.63Å; I147-D224 HydrophobicContact CG1-CB 4.29Å; F222-D224 VanDerWaalsContact C-N 3.29Å; F222-D224 PolarHBondContact O-N 3Å; D224-I226 VanDerWaalsContact C-N 3.29Å; D224-I226 PolarHBondContact O-N 2.61Å; D224-K227 PolarHBondContact O-N 3.34Å; D224-K227 IonicContact OD1-NZ 2.87Å; D224-K227 PolarHBondContact OD1-NZ 3.02Å; D224-I228 VanDerWaalsContact O-CG1 3.27Å; D224-I228 WeakPolarHBondContact O-CG1 3.41Å; D224-I228 PolarHBondContact O-N 3.03Å
225M97.8Very high90.7Very high0 Ų036.9 Ų36.90%021%0.205CC..Hα-helixtrans-58.7-41.6171.5172.2-179.662.700111.9V89 G90 I200 F222 I228 A229V89-M225 HydrophobicContact CB-CE 3.78Å; V89-M225 HydrophobicContact CB-CG 4.32Å; V89-M225 HydrophobicContact CB-SD 3.93Å; V89-M225 HydrophobicContact CG1-CG 4.15Å; V89-M225 HydrophobicContact CG1-SD 4.33Å; G90-M225 WeakPolarHBondContact O-CE 3.46Å; G90-M225 VanDerWaalsContact O-SD 3.39Å; I200-M225 HydrophobicContact CB-CG 4.02Å; I200-M225 HydrophobicContact CB-SD 4.26Å; I200-M225 HydrophobicContact CG2-CG 3.67Å; I200-M225 HydrophobicContact CG2-SD 4.19Å; F222-M225 HydrophobicContact CB-CE 4.19Å; F222-M225 PolarHBondContact O-N 3.43Å; M225-I228 PolarHBondContact O-N 2.74Å; M225-A229 WeakPolarHBondContact O-CB 3.14Å; M225-A229 PolarHBondContact O-N 3.37Å
226I98.2Very high91.4Very high3 Ų334.1 Ų34.12%0.01518%0.183CC..Hα-helixtrans-67.7-42.7-178.9-55.7-53.2000111L18 I29 F33 V89 N223 D224 I228 A229 L230L18-I226 HydrophobicContact CD2-CG2 4.5Å; I29-I226 HydrophobicContact CD1-CD1 3.53Å; I29-I226 HydrophobicContact CD1-CG1 4.28Å; I29-I226 HydrophobicContact CG1-CD1 3.87Å; I29-I226 HydrophobicContact CG1-CG1 4.06Å; I29-I226 HydrophobicContact CG1-CG2 4.31Å; I29-I226 HydrophobicContact CG2-CG2 3.94Å; F33-I226 HydrophobicContact CD1-CG2 4.15Å; F33-I226 HydrophobicContact CD2-CB 4.49Å; F33-I226 HydrophobicContact CD2-CG2 3.64Å; F33-I226 HydrophobicContact CE1-CB 4.43Å; F33-I226 HydrophobicContact CE1-CG2 4.17Å; F33-I226 HydrophobicContact CE2-CB 4.03Å; F33-I226 HydrophobicContact CE2-CG1 4.4Å; F33-I226 HydrophobicContact CE2-CG2 3.66Å; F33-I226 HydrophobicContact CG-CG2 3.9Å; F33-I226 HydrophobicContact CZ-CB 3.99Å; F33-I226 HydrophobicContact CZ-CG2 3.93Å; V89-I226 HydrophobicContact CB-CD1 3.75Å; V89-I226 HydrophobicContact CG1-CD1 3.99Å; V89-I226 HydrophobicContact CG2-CD1 3.83Å; N223-I226 PolarHBondContact O-N 3.06Å; D224-I226 VanDerWaalsContact C-N 3.29Å; D224-I226 PolarHBondContact O-N 2.61Å; I226-I228 VanDerWaalsContact C-N 3.35Å; I226-I228 PolarHBondContact O-N 3.09Å; I226-A229 PolarHBondContact O-N 3.18Å; I226-L230 HydrophobicContact CG2-CD1 3.82Å; I226-L230 HydrophobicContact CG2-CG 4.32Å; I226-L230 WeakPolarHBondContact O-CB 3.18Å; I226-L230 VanDerWaalsContact O-CG 3.31Å; I226-L230 WeakPolarHBondContact O-CG 3.29Å; I226-L230 PolarHBondContact O-N 3.5Å
227K98.3Very high92.1Very high77 Ų7734.7 Ų34.734%0.33518%0.178SC..Hα-helixtrans-59.5-46173.3-68.2168.3-170.9164.50111.1F33 L145 N223 D224 A229 L230 E231F33-K227 HydrophobicContact CE1-CG 4Å; L145-K227 HydrophobicContact CD1-CB 3.75Å; N223-K227 VanDerWaalsContact O-CG 3.31Å; N223-K227 WeakPolarHBondContact O-CG 3.4Å; N223-K227 PolarHBondContact O-N 2.89Å; D224-K227 PolarHBondContact O-N 3.34Å; D224-K227 IonicContact OD1-NZ 2.87Å; D224-K227 PolarHBondContact OD1-NZ 3.02Å; K227-A229 VanDerWaalsContact C-N 3.35Å; K227-A229 PolarHBondContact O-N 3.06Å; K227-L230 PolarHBondContact O-N 2.64Å; K227-E231 WeakPolarHBondContact O-CB 3.41Å; K227-E231 WeakPolarHBondContact O-CG 3.46Å; K227-E231 PolarHBondContact O-N 3.39Å
228I98.6Very high92.3Very high0 Ų040.4 Ų40.40%020%0.202CC..Hα-helixtrans-57.1-50.2176.2-68.7165.7000110.4V104 A138 A141 A142 L145 I147 I200 D224 M225 I226 L230 S232V104-I228 HydrophobicContact CB-CD1 4.5Å; V104-I228 HydrophobicContact CG1-CD1 3.97Å; V104-I228 HydrophobicContact CG2-CD1 4.34Å; A138-I228 HydrophobicContact CB-CG2 4.12Å; A138-I228 WeakPolarHBondContact O-CG2 3.47Å; A141-I228 HydrophobicContact CB-CG2 4.33Å; A142-I228 HydrophobicContact CB-CD1 3.69Å; A142-I228 HydrophobicContact CB-CG1 3.93Å; A142-I228 HydrophobicContact CB-CG2 4.34Å; L145-I228 HydrophobicContact CD1-CG1 3.91Å; I147-I228 HydrophobicContact CB-CD1 4.13Å; I147-I228 HydrophobicContact CD1-CD1 3.96Å; I147-I228 HydrophobicContact CD1-CG1 3.98Å; I147-I228 HydrophobicContact CG2-CD1 3.81Å; I200-I228 HydrophobicContact CD1-CG2 3.9Å; D224-I228 VanDerWaalsContact O-CG1 3.27Å; D224-I228 WeakPolarHBondContact O-CG1 3.41Å; D224-I228 PolarHBondContact O-N 3.03Å; M225-I228 PolarHBondContact O-N 2.74Å; I226-I228 VanDerWaalsContact C-N 3.35Å; I226-I228 PolarHBondContact O-N 3.09Å; I228-L230 PolarHBondContact O-N 2.75Å; I228-S232 WeakPolarHBondContact O-CB 3.4Å; I228-S232 PolarHBondContact O-N 3.48Å; I228-S232 PolarHBondContact O-OG 3.25Å
229A98.8Very high92.2Very high0 Ų044.5 Ų44.50%022%0.224CC..Hα-helixtrans-58-49.3179.700000111.6L18 I87 V89 I200 M225 I226 K227 S232 V233L18-A229 HydrophobicContact CD2-CB 3.77Å; L18-A229 HydrophobicContact CG-CB 4.14Å; I87-A229 HydrophobicContact CG2-CB 3.9Å; V89-A229 HydrophobicContact CG1-CB 3.71Å; I200-A229 HydrophobicContact CD1-CB 4.27Å; M225-A229 WeakPolarHBondContact O-CB 3.14Å; M225-A229 PolarHBondContact O-N 3.37Å; I226-A229 PolarHBondContact O-N 3.18Å; K227-A229 VanDerWaalsContact C-N 3.35Å; K227-A229 PolarHBondContact O-N 3.06Å; A229-S232 PolarHBondContact O-N 3.09Å; A229-S232 PolarHBondContact O-OG 2.83Å; A229-V233 WeakPolarHBondContact O-CG2 3.21Å; A229-V233 PolarHBondContact O-N 3.39Å
230L98.8Very high93.3Very high1 Ų143.6 Ų43.61%0.00522%0.22CC..Hα-helixtrans-65.7-46.5-178.9-69.1169.4000112.7L18 F33 L34 Y53 I58 I226 K227 I228 S232 V233 L234L18-L230 HydrophobicContact CD1-CD2 4.46Å; L18-L230 HydrophobicContact CD2-CD2 3.9Å; L18-L230 HydrophobicContact CD2-CG 4.03Å; F33-L230 HydrophobicContact CB-CD1 3.62Å; F33-L230 HydrophobicContact CD1-CD1 3.95Å; F33-L230 HydrophobicContact CG-CD1 3.93Å; L34-L230 HydrophobicContact CD2-CD2 4.36Å; Y53-L230 HydrophobicContact CD1-CB 3.71Å; Y53-L230 HydrophobicContact CD1-CD2 4.44Å; Y53-L230 HydrophobicContact CD1-CG 4.44Å; Y53-L230 HydrophobicContact CD2-CB 4.46Å; Y53-L230 HydrophobicContact CD2-CD1 3.81Å; Y53-L230 HydrophobicContact CE1-CB 3.63Å; Y53-L230 HydrophobicContact CE2-CB 4.4Å; Y53-L230 HydrophobicContact CE2-CD1 3.87Å; Y53-L230 HydrophobicContact CG-CB 4.12Å; Y53-L230 HydrophobicContact CG-CD1 4.12Å; Y53-L230 HydrophobicContact CG-CD2 4.17Å; Y53-L230 HydrophobicContact CG-CG 4.38Å; I58-L230 HydrophobicContact CG1-CD2 4.26Å; I58-L230 HydrophobicContact CG2-CD2 3.91Å; I226-L230 HydrophobicContact CG2-CD1 3.82Å; I226-L230 HydrophobicContact CG2-CG 4.32Å; I226-L230 WeakPolarHBondContact O-CB 3.18Å; I226-L230 VanDerWaalsContact O-CG 3.31Å; I226-L230 WeakPolarHBondContact O-CG 3.29Å; I226-L230 PolarHBondContact O-N 3.5Å; K227-L230 PolarHBondContact O-N 2.64Å; I228-L230 PolarHBondContact O-N 2.75Å; L230-S232 VanDerWaalsContact C-N 3.31Å; L230-S232 PolarHBondContact O-N 2.86Å; L230-V233 WeakPolarHBondContact O-CB 3.4Å; L230-V233 PolarHBondContact O-N 2.78Å; L230-L234 PolarHBondContact O-N 3.32Å
231E98.7Very high94.3Very high40 Ų4042.8 Ų42.819%0.18721%0.213CC..Hα-helixtrans-66.9-33.4178.2-62-75.2-17100111.7Y53 K54 A141 L145 K227 V233 L234 L235Y53-E231 PolarHBondContact OH-OE1 3.18Å; Y53-E231 VanDerWaalsContact OH-OE1 3.07Å; K54-E231 WeakPolarHBondContact CE-OE1 3.44Å; K54-E231 IonicContact NZ-OE1 3.16Å; K54-E231 PolarHBondContact NZ-OE1 2.68Å; K54-E231 IonicContact NZ-OE2 3.67Å; K54-E231 PolarHBondContact NZ-OE2 3.46Å; A141-E231 HydrophobicContact CB-CB 3.9Å; L145-E231 HydrophobicContact CD1-CG 4.26Å; K227-E231 WeakPolarHBondContact O-CB 3.41Å; K227-E231 WeakPolarHBondContact O-CG 3.46Å; K227-E231 PolarHBondContact O-N 3.39Å; E231-V233 PolarHBondContact O-N 3.44Å; E231-L234 PolarHBondContact O-N 3.42Å; E231-L234 VanDerWaalsContact O-N 3.11Å; E231-L235 PolarHBondContact O-N 3.37Å
232S98.8Very high95.2Very high5 Ų542.2 Ų42.24%0.03521%0.206CC..Hα-helixtrans-62.3-32.7175.977.60000112.5N137 I228 A229 L230 L235 G236N137-S232 WeakPolarHBondContact CB-O 3.46Å; I228-S232 WeakPolarHBondContact O-CB 3.4Å; I228-S232 PolarHBondContact O-N 3.48Å; I228-S232 PolarHBondContact O-OG 3.25Å; A229-S232 PolarHBondContact O-N 3.09Å; A229-S232 PolarHBondContact O-OG 2.83Å; L230-S232 VanDerWaalsContact C-N 3.31Å; L230-S232 PolarHBondContact O-N 2.86Å; S232-L235 PolarHBondContact O-N 2.78Å; S232-G236 PolarHBondContact O-N 2.79Å; S232-G236 VanDerWaalsContact O-N 3.11Å
233V98.8Very high95.7Very high5 Ų544 Ų443%0.0322%0.216CC..Hα-helixtrans-66.1-44.4174179.10000110.3V16 R56 I58 I87 A229 L230 E231 L235 G236 D237V16-V233 HydrophobicContact CB-CG1 4.45Å; V16-V233 HydrophobicContact CG1-CG1 4.41Å; V16-V233 HydrophobicContact CG1-CG2 3.73Å; V16-V233 HydrophobicContact CG2-CG1 4Å; R56-V233 VanDerWaalsContact NE-CG1 3.34Å; I58-V233 HydrophobicContact CD1-CB 4.26Å; I58-V233 HydrophobicContact CD1-CG1 3.85Å; I58-V233 HydrophobicContact CD1-CG2 4.24Å; I87-V233 HydrophobicContact CD1-CG2 3.56Å; A229-V233 WeakPolarHBondContact O-CG2 3.21Å; A229-V233 PolarHBondContact O-N 3.39Å; L230-V233 WeakPolarHBondContact O-CB 3.4Å; L230-V233 PolarHBondContact O-N 2.78Å; E231-V233 PolarHBondContact O-N 3.44Å; V233-L235 VanDerWaalsContact C-N 3.28Å; V233-L235 PolarHBondContact O-N 3.28Å; V233-G236 PolarHBondContact O-N 3.04Å; V233-D237 PolarHBondContact O-N 2.92Å
234L98.7Very high95.8Very high32 Ų3244 Ų4417%0.16821%0.214CC..Hα-helixtrans-65.3-31179.6-57.1-176000113Y53 K54 R56 L230 E231Y53-L234 HydrophobicContact CD1-CD1 3.9Å; Y53-L234 HydrophobicContact CD1-CG 4.36Å; Y53-L234 HydrophobicContact CE1-CD1 3.8Å; K54-L234 HydrophobicContact CB-CD1 4.2Å; K54-L234 HydrophobicContact CD-CD1 3.73Å; K54-L234 HydrophobicContact CG-CD1 4.34Å; R56-L234 HydrophobicContact CB-CD2 3.56Å; R56-L234 HydrophobicContact CG-CD2 3.82Å; L230-L234 PolarHBondContact O-N 3.32Å; E231-L234 PolarHBondContact O-N 3.42Å; E231-L234 VanDerWaalsContact O-N 3.11Å
235L98.3Very high95.8Very high59 Ų5941.9 Ų41.931%0.30920%0.202SC..Hα-helixtrans-67.3-47.9171.7-70.8174.1000111N137 D140 A141 E231 S232 V233 D237 K238N137-L235 HydrophobicContact CB-CB 4.28Å; N137-L235 WeakPolarHBondContact O-CD1 3.45Å; D140-L235 HydrophobicContact CB-CD1 3.85Å; A141-L235 HydrophobicContact CB-CD1 4.04Å; E231-L235 PolarHBondContact O-N 3.37Å; S232-L235 PolarHBondContact O-N 2.78Å; V233-L235 VanDerWaalsContact C-N 3.28Å; V233-L235 PolarHBondContact O-N 3.28Å; L235-D237 PolarHBondContact O-N 3.45Å; L235-K238 PolarHBondContact O-N 3.01Å; L235-K238 VanDerWaalsContact O-N 3.16Å
236G97.2Very high95.7Very high9 Ų944.9 Ų44.99%0.09322%0.216CC..Hα-helixtrans-73.5-7.6-179.200000115.9N137 S232 V233N137-G236 WeakPolarHBondContact ND2-CA 3.39Å; S232-G236 PolarHBondContact O-N 2.79Å; S232-G236 VanDerWaalsContact O-N 3.11Å; V233-G236 PolarHBondContact O-N 3.04Å
237D95.9Very high95.5Very high73 Ų7348.2 Ų48.239%0.3923%0.232SC..THydrogen-bonded Turntrans-86.7-9.2171.8-73.4-14.4000111.9R56 V233 L235R56-D237 VanDerWaalsContact CG-OD2 3.28Å; R56-D237 WeakPolarHBondContact CG-OD2 3.37Å; R56-D237 IonicContact CZ-OD2 3.87Å; R56-D237 IonicContact NE-OD2 3.63Å; R56-D237 PolarHBondContact NE-OD2 3.1Å; R56-D237 IonicContact NH2-OD1 3.61Å; R56-D237 IonicContact NH2-OD2 2.83Å; V233-D237 PolarHBondContact O-N 2.92Å; L235-D237 PolarHBondContact O-N 3.45Å
238K85.1Confident95.3Very high174 Ų17445.8 Ų45.876%0.75722%0.223SC*.  trans-96-10.6178.7-65.9178.3-176.8177.10114.3L235L235-K238 PolarHBondContact O-N 3.01Å; L235-K238 VanDerWaalsContact O-N 3.16Å
239E75.7Confident95Very high151 Ų15149.9 Ų49.971%0.70624%0.244SC*.  trans-86.80-179-60-177149.200111.2R136R136-E239 IonicContact CZ-OE1 3.52Å; R136-E239 IonicContact NE-OE1 2.86Å; R136-E239 IonicContact NH2-OE1 3.44Å; R136-E239 PolarHBondContact NH2-OE1 3.34Å; R136-E239 IonicContact NH2-OE2 3.31Å; R136-E239 PolarHBondContact NH2-OE2 3.15Å; R136-E239 VanDerWaalsContact NH2-OE2 3.16Å

Retrieved 239 of 239 residues in 672.7 ms (Link to these results)

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