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Low molecular weight protein-tyrosine-phosphatase PtpA

Secreted tyrosine phosphatase that plays a critical role during infection as a bacterial effector protein that counteracts host defenses. Required for intramacrophage survival.

AlphaFold DB , UniProt , Accession Q2FX12, Species STAA8 (Staphylococcus aureus (strain NCTC 8325 / PS 47)), Gene ptpA, Length 154 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
1M89.8Confident96.4Very high153 Ų15325.9 Ų25.975%0.75414%0.138SC*.  0126.20-171.116153.200105.8D33 K35M1-D33 CarbonylContact C-O 3.57Å; M1-D33 WeakPolarHBondContact CA-O 3.49Å; M1-K35 HydrophobicContact CE-CD 4.31Å; M1-K35 HydrophobicContact CG-CB 3.99Å; M1-K35 HydrophobicContact SD-CB 4Å; M1-K35 HydrophobicContact SD-CD 4.17Å
2V97.1Very high96.2Very high14 Ų1424.6 Ų24.69%0.08513%0.131CC..EExtended strand (participates in β ladder)trans-96.2126.7179.4170.40000107.5V4 D33 I34 K35 D80 Y81 I145 A149 L151V2-V4 HydrophobicContact CG1-CG2 4.26Å; V2-D33 PolarHBondContact N-O 3.28Å; V2-I34 HydrophobicContact CB-CG1 4.37Å; V2-I34 CarbonylContact O-C 3.56Å; V2-I34 WeakPolarHBondContact O-CA 3.37Å; V2-K35 PolarHBondContact O-N 3.4Å; V2-D80 WeakPolarHBondContact CA-OD2 3.39Å; V2-D80 HydrophobicContact CG1-CB 4.04Å; V2-Y81 HydrophobicContact CG1-CD2 3.55Å; V2-Y81 HydrophobicContact CG1-CE2 3.41Å; V2-Y81 VanDerWaalsContact CG1-CE2 3.41Å; V2-I145 HydrophobicContact CG1-CG2 3.84Å; V2-A149 HydrophobicContact CG2-CB 3.72Å; V2-L151 HydrophobicContact CG2-CD1 4.05Å; V2-L151 HydrophobicContact CG2-CD2 4.29Å
3D98.1Very high96.1Very high42 Ų4223.1 Ų23.123%0.22512%0.124CC..EExtended strand (participates in β ladder)trans-99.4126.3179.4-72.2-78.8000110.9H37 F79 D80 Y81D3-H37 IonicContact OD1-CD2 2.94Å; D3-H37 IonicContact OD1-CE1 2.63Å; D3-H37 IonicContact OD1-NE2 2.79Å; D3-H37 PolarHBondContact OD1-NE2 3.37Å; D3-F79 HydrophobicContact CB-CB 4.46Å; D3-F79 HydrophobicContact CB-CD1 3.95Å; D3-D80 PolarHBondContact N-OD2 3.41Å; D3-D80 PolarHBondContact O-N 2.88Å; D3-Y81 PolarHBondContact O-N 3.35Å; D3-Y81 VanDerWaalsContact O-N 3.16Å
4V98.4Very high96.2Very high0 Ų021.7 Ų21.70%012%0.116CC..EExtended strand (participates in β ladder)trans-120.6125.9-179.8-176.40000108.7V2 F6 I34 K35 V36 H37 Y81 V83 I145V2-V4 HydrophobicContact CG1-CG2 4.26Å; V4-F6 HydrophobicContact CG1-CE2 4.41Å; V4-I34 HydrophobicContact CB-CG2 4.42Å; V4-I34 HydrophobicContact CG2-CG2 3.61Å; V4-K35 PolarHBondContact N-O 3.16Å; V4-V36 CarbonylContact O-C 3.44Å; V4-V36 WeakPolarHBondContact O-CA 3.2Å; V4-H37 PolarHBondContact O-N 3.33Å; V4-Y81 CarbonylContact C-O 3.57Å; V4-Y81 WeakPolarHBondContact CA-O 3.43Å; V4-Y81 HydrophobicContact CG2-CD2 4.19Å; V4-V83 HydrophobicContact CG1-CG2 4.42Å; V4-I145 HydrophobicContact CG1-CD1 4.31Å; V4-I145 HydrophobicContact CG2-CD1 3.68Å
5A98.4Very high96.3Very high0 Ų020.3 Ų20.30%011%0.108CC..EExtended strand (participates in β ladder)trans-118.8123.8177.600000112H37 F79 Y81 I82 V83A5-H37 WeakPolarHBondContact CA-O 3.37Å; A5-H37 HydrophobicContact CB-CB 4.35Å; A5-F79 HydrophobicContact CB-CB 4.21Å; A5-F79 HydrophobicContact CB-CD1 4.04Å; A5-F79 HydrophobicContact CB-CD2 3.21Å; A5-F79 HydrophobicContact CB-CE1 4.19Å; A5-F79 HydrophobicContact CB-CE2 3.39Å; A5-F79 HydrophobicContact CB-CG 3.55Å; A5-F79 HydrophobicContact CB-CZ 3.89Å; A5-Y81 PolarHBondContact N-O 3.43Å; A5-I82 WeakPolarHBondContact O-CA 3.44Å; A5-V83 PolarHBondContact O-N 3.31Å
6F98.7Very high96.3Very high0 Ų019.2 Ų19.20%010%0.103CC..EExtended strand (participates in β ladder)trans-86.1133.7167.7-64.6-79.6000110.1V4 S15 A18 E19 M22 V36 H37 S38 R39 V83 M85 L107 L141V4-F6 HydrophobicContact CG1-CE2 4.41Å; F6-S15 VanDerWaalsContact C-CB 3.5Å; F6-S15 VanDerWaalsContact O-CB 3.25Å; F6-S15 WeakPolarHBondContact O-CB 3.5Å; F6-A18 HydrophobicContact CB-CB 4.03Å; F6-A18 HydrophobicContact CD1-CB 3.49Å; F6-A18 VanDerWaalsContact CD1-CB 3.49Å; F6-A18 HydrophobicContact CD2-CB 3.93Å; F6-A18 HydrophobicContact CE1-CB 3.87Å; F6-A18 HydrophobicContact CE2-CB 4.25Å; F6-A18 HydrophobicContact CG-CB 3.53Å; F6-A18 HydrophobicContact CZ-CB 4.22Å; F6-E19 HydrophobicContact CD2-CB 4.35Å; F6-M22 HydrophobicContact CE2-CB 3.64Å; F6-M22 HydrophobicContact CE2-CG 3.82Å; F6-M22 HydrophobicContact CE2-SD 4.48Å; F6-M22 HydrophobicContact CZ-CB 3.95Å; F6-M22 HydrophobicContact CZ-CG 3.99Å; F6-M22 HydrophobicContact CZ-SD 4.05Å; F6-V36 HydrophobicContact CD2-CG1 3.74Å; F6-V36 HydrophobicContact CE2-CG1 3.54Å; F6-H37 PolarHBondContact N-O 3.06Å; F6-S38 CarbonylContact O-C 3.56Å; F6-S38 WeakPolarHBondContact O-CA 3.45Å; F6-S38 WeakPolarHBondContact O-CB 3.24Å; F6-R39 PolarHBondContact O-N 3.44Å; F6-V83 CarbonylContact C-O 3.48Å; F6-V83 WeakPolarHBondContact CA-O 3.47Å; F6-V83 HydrophobicContact CD1-CB 3.63Å; F6-V83 HydrophobicContact CD1-CG1 3.8Å; F6-V83 HydrophobicContact CD1-CG2 4.4Å; F6-V83 HydrophobicContact CE1-CB 3.83Å; F6-V83 HydrophobicContact CE1-CG1 3.82Å; F6-V83 HydrophobicContact CE1-CG2 4.19Å; F6-M85 HydrophobicContact CB-CE 4.27Å; F6-M85 HydrophobicContact CD1-CE 3.74Å; F6-M85 HydrophobicContact CG-CE 4.46Å; F6-L107 HydrophobicContact CD1-CD1 4.43Å; F6-L107 HydrophobicContact CE1-CD1 3.83Å; F6-L141 HydrophobicContact CE1-CD2 3.72Å; F6-L141 HydrophobicContact CZ-CD2 3.74Å
7V98.4Very high96.4Very high0 Ų018.1 Ų18.10%010%0.097CC..EExtended strand (participates in β ladder)trans-127.2127.3-173.8-172.90000110.9R39 T41 F73 I82 V83 M85 I93V7-R39 WeakPolarHBondContact CA-O 3.26Å; V7-R39 HydrophobicContact CG2-CB 4.25Å; V7-T41 HydrophobicContact CG1-CG2 3.63Å; V7-F73 HydrophobicContact CG1-CB 4.47Å; V7-F73 HydrophobicContact CG2-CD2 4Å; V7-F73 HydrophobicContact CG2-CE2 4.38Å; V7-I82 HydrophobicContact CG2-CG2 3.64Å; V7-V83 PolarHBondContact N-O 2.86Å; V7-M85 WeakPolarHBondContact O-CG 3.43Å; V7-M85 PolarHBondContact O-N 2.87Å; V7-M85 VanDerWaalsContact O-N 3.15Å; V7-I93 HydrophobicContact CB-CD1 3.72Å; V7-I93 HydrophobicContact CB-CG1 4.31Å; V7-I93 HydrophobicContact CG1-CD1 3.74Å; V7-I93 HydrophobicContact CG1-CG1 3.82Å; V7-I93 HydrophobicContact CG2-CD1 4.11Å
8C96.6Very high96.5Very high3 Ų317.1 Ų17.12%0.029%0.091CC..EExtended strand (participates in β ladder)trans-135.8-176.8171.384.20000111.5N11 R14 S15 R39 G40 T41 M85 N89C8-N11 PolarHBondContact SG-N 2.9Å; C8-N11 VanDerWaalsContact SG-N 3.41Å; C8-R14 HydrophobicContact CB-CB 4.07Å; C8-S15 PolarHBondContact SG-OG 2.82Å; C8-R39 PolarHBondContact N-O 2.88Å; C8-R39 VanDerWaalsContact N-O 3.15Å; C8-G40 CarbonylContact O-C 3.47Å; C8-G40 VanDerWaalsContact O-CA 3.24Å; C8-G40 WeakPolarHBondContact O-CA 3.3Å; C8-T41 PolarHBondContact O-N 2.85Å; C8-M85 HydrophobicContact CB-CB 4.18Å; C8-M85 HydrophobicContact CB-CG 3.63Å; C8-N89 WeakPolarHBondContact CA-OD1 3.47Å
9L95Very high96.6Very high61 Ų6116.7 Ų16.732%0.3199%0.089SC..SBendtrans-61.7-59.1-174.2-177.859.5000113T41 G42 W44 N89L9-T41 PolarHBondContact O-N 3.18Å; L9-G42 PolarHBondContact O-N 3.35Å; L9-W44 HydrophobicContact CD1-CH2 3.87Å; L9-W44 HydrophobicContact CD1-CZ3 3.64Å; L9-W44 HydrophobicContact CG-CH2 4.41Å; L9-W44 HydrophobicContact CG-CZ3 3.81Å; L9-N89 PolarHBondContact N-ND2 3.24Å
10G92.8Very high96.7Very high11 Ų1116 Ų1611%0.1139%0.085CC..SBendtrans-109.33.7-17300000116.1I12 N45 S70G10-I12 PolarHBondContact O-N 3.41Å; G10-I12 VanDerWaalsContact O-N 3.11Å; G10-N45 PolarHBondContact O-ND2 3.4Å; G10-S70 PolarHBondContact O-OG 3.08Å
11N96.8Very high96.8Very high1 Ų115.2 Ų15.21%0.0058%0.081CC..SBendtrans47.238.1-178.7-168.2-149.1000116.6C8 S15 P16 S38 R39 G40 S70 E71C8-N11 PolarHBondContact SG-N 2.9Å; C8-N11 VanDerWaalsContact SG-N 3.41Å; N11-S15 PolarHBondContact ND2-OG 3.07Å; N11-P16 VanDerWaalsContact C-CG 3.44Å; N11-P16 WeakPolarHBondContact O-CG 3.3Å; N11-S38 WeakPolarHBondContact ND2-CB 3.39Å; N11-S38 PolarHBondContact ND2-OG 3.2Å; N11-S38 PolarHBondContact OD1-O 3.36Å; N11-R39 VanDerWaalsContact CB-C 3.47Å; N11-R39 VanDerWaalsContact CG-C 3.46Å; N11-R39 PolarHBondContact ND2-N 2.88Å; N11-G40 VanDerWaalsContact CB-CA 3.48Å; N11-S70 WeakPolarHBondContact O-CB 3.43Å; N11-S70 VanDerWaalsContact OD1-CA 3.26Å; N11-S70 WeakPolarHBondContact OD1-CA 3.43Å; N11-E71 PolarHBondContact OD1-N 3.14Å; N11-E71 PolarHBondContact OD1-O 3.4Å
12I94.9Very high97.2Very high10 Ų108 Ų85%0.0515%0.045CC..SBendtrans-123.7-30.2174.654.8167.2000112.4G10 N45 E48 P50 H51 Y122G10-I12 PolarHBondContact O-N 3.41Å; G10-I12 VanDerWaalsContact O-N 3.11Å; I12-N45 WeakPolarHBondContact CD1-ND2 3.43Å; I12-N45 HydrophobicContact CG2-CB 3.57Å; I12-E48 HydrophobicContact CG2-CB 4.39Å; I12-P50 CarbonylContact O-C 3.53Å; I12-P50 WeakPolarHBondContact O-CA 3.35Å; I12-H51 HydrophobicContact CB-CB 4.1Å; I12-H51 HydrophobicContact CD1-CB 4.27Å; I12-H51 HydrophobicContact CG1-CB 4.3Å; I12-H51 PolarHBondContact O-N 2.85Å; I12-Y122 HydrophobicContact CD1-CE2 4.45Å
13C94.9Very high97.2Very high5 Ų511.9 Ų11.93%0.0346%0.059CC..SBendtrans-99.9-77.2-174.2-63.20000112.7M17 T54 P121 F127C13-M17 WeakPolarHBondContact O-CB 3.42Å; C13-M17 PolarHBondContact O-N 2.84Å; C13-T54 WeakPolarHBondContact CA-OG1 3.3Å; C13-T54 PolarHBondContact O-OG1 3.31Å; C13-P121 HydrophobicContact CB-CG 3.73Å; C13-F127 HydrophobicContact CB-CE1 4.04Å
14R97.2Very high97.2Very high4 Ų411.5 Ų11.52%0.0156%0.056CC..Hα-helixtrans-79.8-54.6-166-64.7170.5-82.2167.20.7112.8C8 M17 A18 M85 D86 V118 D120 P121 V130C8-R14 HydrophobicContact CB-CB 4.07Å; R14-M17 WeakPolarHBondContact O-CB 3.32Å; R14-M17 PolarHBondContact O-N 3.28Å; R14-A18 PolarHBondContact O-N 3.3Å; R14-M85 HydrophobicContact CB-CB 4.24Å; R14-M85 HydrophobicContact CB-CG 3.61Å; R14-M85 HydrophobicContact CB-SD 3.94Å; R14-D86 IonicContact CZ-OD2 3.66Å; R14-D86 IonicContact NH1-OD2 3.9Å; R14-D86 PolarHBondContact NH1-OD2 3.37Å; R14-D86 IonicContact NH2-OD2 2.69Å; R14-V118 HydrophobicContact CG-CG1 4.13Å; R14-V118 PolarHBondContact NH1-O 3.46Å; R14-D120 IonicContact CZ-OD2 3.41Å; R14-D120 IonicContact NE-OD2 3.03Å; R14-D120 IonicContact NH2-OD2 2.73Å; R14-D120 PolarHBondContact NH2-OD2 3.44Å; R14-P121 HydrophobicContact CG-CG 4.24Å; R14-V130 HydrophobicContact CB-CG1 4.43Å; R14-V130 HydrophobicContact CG-CG1 4.03Å; R14-V130 HydrophobicContact CG-CG2 4.44Å
15S97.2Very high97.1Very high0 Ų014.4 Ų14.40%07%0.067CC..Hα-helixtrans-65.8-36.2-178.3590000114.2F6 C8 N11 M17 A18 E19 R39F6-S15 VanDerWaalsContact C-CB 3.5Å; F6-S15 VanDerWaalsContact O-CB 3.25Å; F6-S15 WeakPolarHBondContact O-CB 3.5Å; C8-S15 PolarHBondContact SG-OG 2.82Å; N11-S15 PolarHBondContact ND2-OG 3.07Å; S15-M17 VanDerWaalsContact C-N 3.34Å; S15-M17 PolarHBondContact O-N 2.86Å; S15-A18 PolarHBondContact O-N 3.47Å; S15-E19 PolarHBondContact O-N 2.73Å; S15-R39 PolarHBondContact OG-O 2.82Å
16P97.3Very high97Very high3 Ų314.8 Ų14.82%0.0197%0.068CC..Hα-helixtrans-67.8-33.4172.4-22.336.1000112.8N11 A18 E19 A20 P50 M68N11-P16 VanDerWaalsContact C-CG 3.44Å; N11-P16 WeakPolarHBondContact O-CG 3.3Å; P16-A18 VanDerWaalsContact C-N 3.34Å; P16-E19 PolarHBondContact O-N 2.75Å; P16-A20 WeakPolarHBondContact O-CB 3.36Å; P16-A20 PolarHBondContact O-N 2.89Å; P16-P50 HydrophobicContact CB-CB 4.05Å; P16-P50 HydrophobicContact CB-CG 3.93Å; P16-M68 HydrophobicContact CB-CE 3.74Å; P16-M68 WeakPolarHBondContact O-CE 3.36Å
17M98Very high96.8Very high0 Ų021.2 Ų21.20%010%0.096CC..Hα-helixtrans-61.9-45.6173.4-173.3175.9-72.300110.7C13 R14 S15 A20 I21 T54 I57 L58 F127 V130 Y131C13-M17 WeakPolarHBondContact O-CB 3.42Å; C13-M17 PolarHBondContact O-N 2.84Å; R14-M17 WeakPolarHBondContact O-CB 3.32Å; R14-M17 PolarHBondContact O-N 3.28Å; S15-M17 VanDerWaalsContact C-N 3.34Å; S15-M17 PolarHBondContact O-N 2.86Å; M17-A20 PolarHBondContact O-N 3.18Å; M17-I21 HydrophobicContact CG-CD1 3.71Å; M17-I21 WeakPolarHBondContact O-CB 3.37Å; M17-I21 WeakPolarHBondContact O-CD1 3.46Å; M17-I21 VanDerWaalsContact O-CG1 3.27Å; M17-I21 WeakPolarHBondContact O-CG1 3.16Å; M17-I21 PolarHBondContact O-N 3.06Å; M17-T54 HydrophobicContact CB-CG2 3.78Å; M17-T54 HydrophobicContact CE-CG2 4Å; M17-T54 HydrophobicContact CG-CG2 4.41Å; M17-I57 HydrophobicContact CE-CB 4.09Å; M17-I57 HydrophobicContact CE-CG1 4.35Å; M17-I57 HydrophobicContact CE-CG2 4.2Å; M17-L58 HydrophobicContact CG-CD2 4.41Å; M17-F127 HydrophobicContact CE-CB 4.33Å; M17-F127 HydrophobicContact CE-CD1 4.26Å; M17-V130 HydrophobicContact SD-CB 4.13Å; M17-V130 HydrophobicContact SD-CG1 3.68Å; M17-Y131 WeakPolarHBondContact SD-CA 3.23Å; M17-Y131 PolarHBondContact SD-N 3.42Å; M17-Y131 VanDerWaalsContact SD-N 3.44Å
18A98.3Very high96.7Very high0 Ų025.9 Ų25.90%012%0.121CC..Hα-helixtrans-62.4-43.5175.700000113.2F6 R14 S15 P16 M22 M85 V134F6-A18 HydrophobicContact CB-CB 4.03Å; F6-A18 HydrophobicContact CD1-CB 3.49Å; F6-A18 VanDerWaalsContact CD1-CB 3.49Å; F6-A18 HydrophobicContact CD2-CB 3.93Å; F6-A18 HydrophobicContact CE1-CB 3.87Å; F6-A18 HydrophobicContact CE2-CB 4.25Å; F6-A18 HydrophobicContact CG-CB 3.53Å; F6-A18 HydrophobicContact CZ-CB 4.22Å; R14-A18 PolarHBondContact O-N 3.3Å; S15-A18 PolarHBondContact O-N 3.47Å; P16-A18 VanDerWaalsContact C-N 3.34Å; A18-M22 WeakPolarHBondContact O-CB 3.49Å; A18-M22 PolarHBondContact O-N 2.82Å; A18-M85 HydrophobicContact CB-CE 4.39Å; A18-V134 HydrophobicContact CB-CG1 3.95Å; A18-V134 HydrophobicContact CB-CG2 4.25Å
19E98.5Very high96.6Very high11 Ų1128.1 Ų28.15%0.05113%0.129CC..Hα-helixtrans-59.9-48.4175.6170.2-176.5172.400112.1F6 S15 P16 M22 R23 V36 S38 M68F6-E19 HydrophobicContact CD2-CB 4.35Å; S15-E19 PolarHBondContact O-N 2.73Å; P16-E19 PolarHBondContact O-N 2.75Å; E19-M22 PolarHBondContact O-N 2.82Å; E19-R23 WeakPolarHBondContact O-CB 3.45Å; E19-R23 VanDerWaalsContact O-CG 3.25Å; E19-R23 WeakPolarHBondContact O-CG 3.29Å; E19-R23 PolarHBondContact O-N 3.22Å; E19-R23 IonicContact OE1-CZ 3.15Å; E19-R23 IonicContact OE1-NE 3.96Å; E19-R23 PolarHBondContact OE1-NE 3.46Å; E19-R23 IonicContact OE1-NH1 2.75Å; E19-R23 PolarHBondContact OE1-NH1 3.11Å; E19-R23 IonicContact OE1-NH2 2.65Å; E19-R23 PolarHBondContact OE1-NH2 3.38Å; E19-V36 HydrophobicContact CB-CG1 4.1Å; E19-V36 HydrophobicContact CG-CB 4.48Å; E19-V36 HydrophobicContact CG-CG1 3.95Å; E19-S38 WeakPolarHBondContact OE2-CB 3.3Å; E19-S38 PolarHBondContact OE2-N 2.92Å; E19-S38 PolarHBondContact OE2-OG 3.07Å; E19-M68 HydrophobicContact CB-CE 3.77Å; E19-M68 VanDerWaalsContact CD-CE 3.46Å; E19-M68 HydrophobicContact CG-CE 3.66Å; E19-M68 HydrophobicContact CG-SD 4.23Å
20A98.3Very high96.6Very high1 Ų129.9 Ų29.91%0.00814%0.139CC..Hα-helixtrans-63.1-46.3-178.600000111.8P16 M17 R23 Q24 L58 I63 F65 M68P16-A20 WeakPolarHBondContact O-CB 3.36Å; P16-A20 PolarHBondContact O-N 2.89Å; M17-A20 PolarHBondContact O-N 3.18Å; A20-R23 PolarHBondContact O-N 2.87Å; A20-Q24 PolarHBondContact O-N 2.94Å; A20-Q24 VanDerWaalsContact O-N 3.08Å; A20-L58 HydrophobicContact CB-CD1 3.69Å; A20-L58 HydrophobicContact CB-CD2 3.76Å; A20-L58 HydrophobicContact CB-CG 4.39Å; A20-I63 HydrophobicContact CB-CG2 3.98Å; A20-I63 WeakPolarHBondContact O-CG2 3.45Å; A20-F65 HydrophobicContact CB-CB 4.24Å; A20-M68 HydrophobicContact CB-CE 4.13Å; A20-M68 HydrophobicContact CB-SD 3.94Å
21I98.1Very high96.7Very high1 Ų129.6 Ų29.61%0.00514%0.135CC..Hα-helixtrans-63.7-48177.8-66.5165.9000110.2M17 R23 Q24 R25 L58 I63 Y131 V134 L135 C138M17-I21 HydrophobicContact CG-CD1 3.71Å; M17-I21 WeakPolarHBondContact O-CB 3.37Å; M17-I21 WeakPolarHBondContact O-CD1 3.46Å; M17-I21 VanDerWaalsContact O-CG1 3.27Å; M17-I21 WeakPolarHBondContact O-CG1 3.16Å; M17-I21 PolarHBondContact O-N 3.06Å; I21-R23 VanDerWaalsContact C-N 3.34Å; I21-R23 PolarHBondContact O-N 2.89Å; I21-Q24 PolarHBondContact O-N 3.04Å; I21-Q24 VanDerWaalsContact O-N 3.14Å; I21-R25 HydrophobicContact CG2-CG 4.15Å; I21-R25 WeakPolarHBondContact O-CG 3.28Å; I21-R25 PolarHBondContact O-N 3.25Å; I21-L58 HydrophobicContact CG1-CD2 4.2Å; I21-I63 HydrophobicContact CG1-CD1 3.77Å; I21-Y131 HydrophobicContact CD1-CD2 3.55Å; I21-Y131 HydrophobicContact CD1-CE2 3.78Å; I21-Y131 HydrophobicContact CD1-CG 4.49Å; I21-Y131 HydrophobicContact CG1-CD2 4.41Å; I21-Y131 HydrophobicContact CG1-CE2 4.24Å; I21-V134 HydrophobicContact CB-CG1 4.07Å; I21-V134 HydrophobicContact CD1-CB 3.99Å; I21-V134 HydrophobicContact CD1-CG1 3.55Å; I21-V134 HydrophobicContact CG1-CG1 4.4Å; I21-V134 HydrophobicContact CG2-CG1 4.21Å; I21-L135 HydrophobicContact CG2-CD1 4.46Å; I21-C138 HydrophobicContact CG2-CB 4.39Å
22M98.1Very high96.6Very high0 Ų036.4 Ų36.40%017%0.167CC..Hα-helixtrans-58.9-44.8179.1-172.679168.500111.4F6 A18 E19 Q24 R25 L26 V36 L141 I142 I145F6-M22 HydrophobicContact CE2-CB 3.64Å; F6-M22 HydrophobicContact CE2-CG 3.82Å; F6-M22 HydrophobicContact CE2-SD 4.48Å; F6-M22 HydrophobicContact CZ-CB 3.95Å; F6-M22 HydrophobicContact CZ-CG 3.99Å; F6-M22 HydrophobicContact CZ-SD 4.05Å; A18-M22 WeakPolarHBondContact O-CB 3.49Å; A18-M22 PolarHBondContact O-N 2.82Å; E19-M22 PolarHBondContact O-N 2.82Å; M22-Q24 VanDerWaalsContact C-N 3.32Å; M22-Q24 PolarHBondContact O-N 2.63Å; M22-R25 PolarHBondContact O-N 3.27Å; M22-L26 HydrophobicContact CG-CD1 4.06Å; M22-L26 HydrophobicContact CG-CG 4.4Å; M22-L26 WeakPolarHBondContact O-CB 3.41Å; M22-L26 WeakPolarHBondContact O-CG 3.37Å; M22-L26 PolarHBondContact O-N 2.8Å; M22-V36 HydrophobicContact CB-CG1 4.12Å; M22-V36 HydrophobicContact CB-CG2 4.26Å; M22-V36 HydrophobicContact CG-CG1 4.11Å; M22-V36 HydrophobicContact CG-CG2 3.66Å; M22-L141 HydrophobicContact CE-CD2 4.2Å; M22-L141 HydrophobicContact CE-CG 4.2Å; M22-L141 HydrophobicContact SD-CD2 4.34Å; M22-I142 HydrophobicContact CE-CB 4.41Å; M22-I142 HydrophobicContact CE-CD1 4.28Å; M22-I142 HydrophobicContact CE-CG1 3.32Å; M22-I142 HydrophobicContact SD-CD1 3.88Å; M22-I142 HydrophobicContact SD-CG1 3.5Å; M22-I142 VanDerWaalsContact SD-CG1 3.5Å; M22-I145 HydrophobicContact CE-CD1 3.93Å
23R97.5Very high96.6Very high97 Ų9739.8 Ų39.837%0.36618%0.184SC..Hα-helixtrans-57.2-44.7175.2-77174.9174-173.61.6112E19 A20 I21 K27 V36E19-R23 WeakPolarHBondContact O-CB 3.45Å; E19-R23 VanDerWaalsContact O-CG 3.25Å; E19-R23 WeakPolarHBondContact O-CG 3.29Å; E19-R23 PolarHBondContact O-N 3.22Å; E19-R23 IonicContact OE1-CZ 3.15Å; E19-R23 IonicContact OE1-NE 3.96Å; E19-R23 PolarHBondContact OE1-NE 3.46Å; E19-R23 IonicContact OE1-NH1 2.75Å; E19-R23 PolarHBondContact OE1-NH1 3.11Å; E19-R23 IonicContact OE1-NH2 2.65Å; E19-R23 PolarHBondContact OE1-NH2 3.38Å; A20-R23 PolarHBondContact O-N 2.87Å; I21-R23 VanDerWaalsContact C-N 3.34Å; I21-R23 PolarHBondContact O-N 2.89Å; R23-K27 WeakPolarHBondContact O-CB 3.34Å; R23-K27 PolarHBondContact O-N 2.98Å; R23-V36 HydrophobicContact CG-CB 4Å; R23-V36 HydrophobicContact CG-CG2 4.26Å; R23-V36 PolarHBondContact NE-O 3.29Å; R23-V36 PolarHBondContact NH2-O 3.16Å
24Q97.3Very high96.7Very high34 Ų3440.1 Ų40.116%0.15919%0.186CC..Hα-helixtrans-65.2-46.3177.9-176.857.452.600111.4A20 I21 M22 L26 K27 D28 I63A20-Q24 PolarHBondContact O-N 2.94Å; A20-Q24 VanDerWaalsContact O-N 3.08Å; I21-Q24 PolarHBondContact O-N 3.04Å; I21-Q24 VanDerWaalsContact O-N 3.14Å; M22-Q24 VanDerWaalsContact C-N 3.32Å; M22-Q24 PolarHBondContact O-N 2.63Å; Q24-L26 PolarHBondContact O-N 3.21Å; Q24-K27 WeakPolarHBondContact O-CB 3.38Å; Q24-K27 PolarHBondContact O-N 3.36Å; Q24-D28 VanDerWaalsContact NE2-CG 3.25Å; Q24-D28 PolarHBondContact NE2-OD1 2.65Å; Q24-D28 PolarHBondContact NE2-OD2 3.23Å; Q24-D28 VanDerWaalsContact NE2-OD2 3.08Å; Q24-D28 VanDerWaalsContact O-CG 3.25Å; Q24-D28 PolarHBondContact O-N 3.38Å; Q24-I63 HydrophobicContact CB-CG2 4.05Å
25R96.5Very high96.7Very high61 Ų6144.6 Ų44.623%0.2321%0.205CC..Hα-helixtrans-62.8-40178-62.8-48.4-64.6-91.24.8112.7I21 M22 K27 D28 R29 C138 D139 I142I21-R25 HydrophobicContact CG2-CG 4.15Å; I21-R25 WeakPolarHBondContact O-CG 3.28Å; I21-R25 PolarHBondContact O-N 3.25Å; M22-R25 PolarHBondContact O-N 3.27Å; R25-K27 VanDerWaalsContact C-N 3.35Å; R25-D28 PolarHBondContact O-N 2.96Å; R25-R29 WeakPolarHBondContact O-CB 3.21Å; R25-R29 VanDerWaalsContact O-CG 3.3Å; R25-R29 WeakPolarHBondContact O-CG 3.42Å; R25-R29 PolarHBondContact O-N 3.5Å; R25-C138 HydrophobicContact CG-CB 4.34Å; R25-D139 IonicContact CZ-OD1 3.53Å; R25-D139 IonicContact CZ-OD2 2.9Å; R25-D139 IonicContact NE-OD1 3.68Å; R25-D139 PolarHBondContact NE-OD1 3.38Å; R25-D139 VanDerWaalsContact NH1-CG 3.35Å; R25-D139 IonicContact NH1-OD1 2.83Å; R25-D139 PolarHBondContact NH1-OD1 3.07Å; R25-D139 IonicContact NH1-OD2 3.51Å; R25-D139 PolarHBondContact NH1-OD2 2.9Å; R25-D139 IonicContact NH2-OD1 2.75Å; R25-D139 PolarHBondContact NH2-OD1 3.1Å; R25-D139 IonicContact NH2-OD2 3.45Å; R25-D139 PolarHBondContact NH2-OD2 3.44Å; R25-I142 HydrophobicContact CB-CD1 3.62Å
26L96.4Very high96.8Very high7 Ų744.8 Ų44.84%0.03721%0.207CC..Hα-helixtrans-62-43.6174.8-71.4170.2000111.4M22 Q24 R29 N30 I31 I34 V36 I142M22-L26 HydrophobicContact CG-CD1 4.06Å; M22-L26 HydrophobicContact CG-CG 4.4Å; M22-L26 WeakPolarHBondContact O-CB 3.41Å; M22-L26 WeakPolarHBondContact O-CG 3.37Å; M22-L26 PolarHBondContact O-N 2.8Å; Q24-L26 PolarHBondContact O-N 3.21Å; L26-R29 CarbonylContact O-C 3.58Å; L26-R29 PolarHBondContact O-N 2.86Å; L26-N30 PolarHBondContact O-N 2.96Å; L26-N30 VanDerWaalsContact O-N 3.11Å; L26-I31 HydrophobicContact CD2-CB 3.87Å; L26-I31 HydrophobicContact CD2-CD1 4.27Å; L26-I31 HydrophobicContact CD2-CG2 3.78Å; L26-I31 PolarHBondContact O-N 2.88Å; L26-I34 HydrophobicContact CD1-CB 3.91Å; L26-I34 HydrophobicContact CD1-CG2 3.74Å; L26-I34 HydrophobicContact CD2-CB 4.01Å; L26-I34 HydrophobicContact CD2-CD1 3.76Å; L26-I34 HydrophobicContact CD2-CG1 4.37Å; L26-I34 HydrophobicContact CD2-CG2 4.34Å; L26-V36 HydrophobicContact CD1-CG2 3.37Å; L26-I142 HydrophobicContact CD2-CD1 4.09Å; L26-I142 HydrophobicContact CD2-CG1 4Å; L26-I142 HydrophobicContact CD2-CG2 4.08Å; L26-I142 HydrophobicContact CG-CD1 4.29Å
27K95.5Very high96.8Very high135 Ų13545.8 Ų45.859%0.58721%0.211SC*.Hα-helixtrans-61.2-46.5175.2-176.6-174.9175.4-1750111.7R23 Q24 R25 R29 N30R23-K27 WeakPolarHBondContact O-CB 3.34Å; R23-K27 PolarHBondContact O-N 2.98Å; Q24-K27 WeakPolarHBondContact O-CB 3.38Å; Q24-K27 PolarHBondContact O-N 3.36Å; R25-K27 VanDerWaalsContact C-N 3.35Å; K27-R29 PolarHBondContact O-N 2.75Å; K27-N30 PolarHBondContact O-N 2.84Å
28D95.5Very high96.8Very high99 Ų9945.9 Ų45.953%0.52921%0.212SC..Hα-helixtrans-64.3-26.7-180-66-27.3000112.5Q24 R25Q24-D28 VanDerWaalsContact NE2-CG 3.25Å; Q24-D28 PolarHBondContact NE2-OD1 2.65Å; Q24-D28 PolarHBondContact NE2-OD2 3.23Å; Q24-D28 VanDerWaalsContact NE2-OD2 3.08Å; Q24-D28 VanDerWaalsContact O-CG 3.25Å; Q24-D28 PolarHBondContact O-N 3.38Å; R25-D28 PolarHBondContact O-N 2.96Å
29R94.9Very high96.8Very high50 Ų5047.1 Ų47.119%0.18922%0.217CC..THydrogen-bonded Turntrans-93.74.9176.2-66.6175.363.3164.5-1.8113.9R25 L26 K27 I31 D139 I142 D143 E153R25-R29 WeakPolarHBondContact O-CB 3.21Å; R25-R29 VanDerWaalsContact O-CG 3.3Å; R25-R29 WeakPolarHBondContact O-CG 3.42Å; R25-R29 PolarHBondContact O-N 3.5Å; L26-R29 CarbonylContact O-C 3.58Å; L26-R29 PolarHBondContact O-N 2.86Å; K27-R29 PolarHBondContact O-N 2.75Å; R29-I31 HydrophobicContact CB-CD1 3.82Å; R29-I31 HydrophobicContact CB-CG1 4.03Å; R29-I31 PolarHBondContact O-N 3.07Å; R29-D139 PolarHBondContact NH1-O 3.46Å; R29-D139 IonicContact NH1-OD1 3.72Å; R29-I142 VanDerWaalsContact NH1-CG2 3.3Å; R29-D143 IonicContact CZ-OD1 2.73Å; R29-D143 IonicContact NH1-OD1 3.39Å; R29-D143 PolarHBondContact NH1-OD1 3.47Å; R29-D143 IonicContact NH2-OD1 3.71Å; R29-D143 PolarHBondContact NH2-OD1 3.06Å; R29-E153 IonicContact CZ-OE1 2.77Å; R29-E153 IonicContact NH2-OE1 3.31Å; R29-E153 PolarHBondContact NH2-OE1 3.14Å
30N94.8Very high96.7Very high98 Ų9846.6 Ų46.652%0.52421%0.214SC..THydrogen-bonded Turntrans5333.7-175.3-57.1-51.1000114.2L26 K27L26-N30 PolarHBondContact O-N 2.96Å; L26-N30 VanDerWaalsContact O-N 3.11Å; K27-N30 PolarHBondContact O-N 2.84Å
31I95.1Very high96.7Very high5 Ų547.5 Ų47.53%0.02622%0.22CC..  trans-95.6114.3177-60.9166.5000108.5L26 R29 I34 I142 V146L26-I31 HydrophobicContact CD2-CB 3.87Å; L26-I31 HydrophobicContact CD2-CD1 4.27Å; L26-I31 HydrophobicContact CD2-CG2 3.78Å; L26-I31 PolarHBondContact O-N 2.88Å; R29-I31 HydrophobicContact CB-CD1 3.82Å; R29-I31 HydrophobicContact CB-CG1 4.03Å; R29-I31 PolarHBondContact O-N 3.07Å; I31-I34 HydrophobicContact CG2-CB 4.43Å; I31-I34 HydrophobicContact CG2-CD1 3.91Å; I31-I34 HydrophobicContact CG2-CG1 4Å; I31-I142 HydrophobicContact CD1-CG2 3.5Å; I31-I142 VanDerWaalsContact CD1-CG2 3.5Å; I31-V146 HydrophobicContact CD1-CG2 3.9Å
32H94.2Very high96.5Very high144 Ų14447.9 Ų47.967%0.66722%0.223SC*.  trans-111.7-9.5-177.2-58.5-58.3000113.7I34H32-I34 VanDerWaalsContact C-N 3.25Å; H32-I34 PolarHBondContact O-N 3.11Å
33D95.8Very high96.2Very high80 Ų8051.3 Ų51.343%0.42825%0.247SC..SBendtrans-80.1-6.1-178.4-68.6-56.6000113.5M1 V2 L151M1-D33 CarbonylContact C-O 3.57Å; M1-D33 WeakPolarHBondContact CA-O 3.49Å; V2-D33 PolarHBondContact N-O 3.28Å; D33-L151 HydrophobicContact CB-CD1 4.1Å; D33-L151 HydrophobicContact CB-CD2 3.92Å
34I97.2Very high96Very high13 Ų1355 Ų557%0.06726%0.261CS..EExtended strand (participates in β ladder)trans-108.1123.1179.7-59.7176000109.5V2 V4 L26 I31 H32 V36 I145 V146 L151V2-I34 HydrophobicContact CB-CG1 4.37Å; V2-I34 CarbonylContact O-C 3.56Å; V2-I34 WeakPolarHBondContact O-CA 3.37Å; V4-I34 HydrophobicContact CB-CG2 4.42Å; V4-I34 HydrophobicContact CG2-CG2 3.61Å; L26-I34 HydrophobicContact CD1-CB 3.91Å; L26-I34 HydrophobicContact CD1-CG2 3.74Å; L26-I34 HydrophobicContact CD2-CB 4.01Å; L26-I34 HydrophobicContact CD2-CD1 3.76Å; L26-I34 HydrophobicContact CD2-CG1 4.37Å; L26-I34 HydrophobicContact CD2-CG2 4.34Å; I31-I34 HydrophobicContact CG2-CB 4.43Å; I31-I34 HydrophobicContact CG2-CD1 3.91Å; I31-I34 HydrophobicContact CG2-CG1 4Å; H32-I34 VanDerWaalsContact C-N 3.25Å; H32-I34 PolarHBondContact O-N 3.11Å; I34-V36 HydrophobicContact CG2-CG2 4.23Å; I34-I145 HydrophobicContact CD1-CB 4.24Å; I34-I145 HydrophobicContact CD1-CG2 3.6Å; I34-I145 HydrophobicContact CG1-CG2 4.18Å; I34-V146 HydrophobicContact CD1-CG2 4.33Å; I34-L151 HydrophobicContact CD1-CD1 4.01Å; I34-L151 HydrophobicContact CG1-CD1 3.69Å
35K97.2Very high95.7Very high97 Ų9754.8 Ų54.842%0.42226%0.262SS..EExtended strand (participates in β ladder)trans-104.6130.8172.1-172.2177.3178.9-170.30109.4M1 V2 V4 H37M1-K35 HydrophobicContact CE-CD 4.31Å; M1-K35 HydrophobicContact CG-CB 3.99Å; M1-K35 HydrophobicContact SD-CB 4Å; M1-K35 HydrophobicContact SD-CD 4.17Å; V2-K35 PolarHBondContact O-N 3.4Å; V4-K35 PolarHBondContact N-O 3.16Å; K35-H37 VanDerWaalsContact CE-CE1 3.41Å; K35-H37 WeakPolarHBondContact CE-CE1 3.33Å
36V98Very high95.6Very high5 Ų555.9 Ų55.93%0.0327%0.271CS..EExtended strand (participates in β ladder)trans-112.3131.8-174.5-167.80000110.7V4 F6 E19 M22 R23 L26 I34V4-V36 CarbonylContact O-C 3.44Å; V4-V36 WeakPolarHBondContact O-CA 3.2Å; F6-V36 HydrophobicContact CD2-CG1 3.74Å; F6-V36 HydrophobicContact CE2-CG1 3.54Å; E19-V36 HydrophobicContact CB-CG1 4.1Å; E19-V36 HydrophobicContact CG-CB 4.48Å; E19-V36 HydrophobicContact CG-CG1 3.95Å; M22-V36 HydrophobicContact CB-CG1 4.12Å; M22-V36 HydrophobicContact CB-CG2 4.26Å; M22-V36 HydrophobicContact CG-CG1 4.11Å; M22-V36 HydrophobicContact CG-CG2 3.66Å; R23-V36 HydrophobicContact CG-CB 4Å; R23-V36 HydrophobicContact CG-CG2 4.26Å; R23-V36 PolarHBondContact NE-O 3.29Å; R23-V36 PolarHBondContact NH2-O 3.16Å; L26-V36 HydrophobicContact CD1-CG2 3.37Å; I34-V36 HydrophobicContact CG2-CG2 4.23Å
37H97.8Very high95.5Very high24 Ų2458 Ų5811%0.11129%0.294CS..EExtended strand (participates in β ladder)trans-125.7165.8177.6-48.5-96.3000109.9D3 V4 A5 F6 K35 F79D3-H37 IonicContact OD1-CD2 2.94Å; D3-H37 IonicContact OD1-CE1 2.63Å; D3-H37 IonicContact OD1-NE2 2.79Å; D3-H37 PolarHBondContact OD1-NE2 3.37Å; V4-H37 PolarHBondContact O-N 3.33Å; A5-H37 WeakPolarHBondContact CA-O 3.37Å; A5-H37 HydrophobicContact CB-CB 4.35Å; F6-H37 PolarHBondContact N-O 3.06Å; K35-H37 VanDerWaalsContact CE-CE1 3.41Å; K35-H37 WeakPolarHBondContact CE-CE1 3.33Å; H37-F79 HydrophobicContact CB-CE1 4.29Å; H37-F79 HydrophobicContact CB-CZ 4.5Å; H37-F79 AromaticContact CD2-CE1 3.76Å; H37-F79 AromaticContact CG-CE1 3.96Å
38S97.9Very high95.6Very high2 Ų255.9 Ų55.91%0.01429%0.287CS..EExtended strand (participates in β ladder)trans-134.7152.3162.565.60000111.6F6 N11 E19F6-S38 CarbonylContact O-C 3.56Å; F6-S38 WeakPolarHBondContact O-CA 3.45Å; F6-S38 WeakPolarHBondContact O-CB 3.24Å; N11-S38 WeakPolarHBondContact ND2-CB 3.39Å; N11-S38 PolarHBondContact ND2-OG 3.2Å; N11-S38 PolarHBondContact OD1-O 3.36Å; E19-S38 WeakPolarHBondContact OE2-CB 3.3Å; E19-S38 PolarHBondContact OE2-N 2.92Å; E19-S38 PolarHBondContact OE2-OG 3.07Å
39R98.2Very high95.6Very high26 Ų2654.7 Ų54.710%0.09828%0.284CS..EExtended strand (participates in β ladder)trans-140.4158.1-178.2-61.3-69.1-178.8-108.121.3112F6 V7 C8 N11 S15 E71 L72 F73 D77 F79F6-R39 PolarHBondContact O-N 3.44Å; V7-R39 WeakPolarHBondContact CA-O 3.26Å; V7-R39 HydrophobicContact CG2-CB 4.25Å; C8-R39 PolarHBondContact N-O 2.88Å; C8-R39 VanDerWaalsContact N-O 3.15Å; N11-R39 VanDerWaalsContact CB-C 3.47Å; N11-R39 VanDerWaalsContact CG-C 3.46Å; N11-R39 PolarHBondContact ND2-N 2.88Å; S15-R39 PolarHBondContact OG-O 2.82Å; R39-E71 CarbonylContact C-O 3.5Å; R39-E71 WeakPolarHBondContact CA-O 3.42Å; R39-E71 IonicContact CZ-OE1 3.41Å; R39-E71 IonicContact CZ-OE2 2.61Å; R39-E71 IonicContact NH1-OE1 2.73Å; R39-E71 PolarHBondContact NH1-OE1 2.82Å; R39-E71 IonicContact NH1-OE2 3.67Å; R39-E71 PolarHBondContact NH1-OE2 2.77Å; R39-E71 IonicContact NH2-OE1 3.49Å; R39-E71 IonicContact NH2-OE2 3.23Å; R39-E71 PolarHBondContact NH2-OE2 3.44Å; R39-L72 WeakPolarHBondContact CD-O 3.39Å; R39-F73 HydrophobicContact CB-CB 3.77Å; R39-F73 HydrophobicContact CB-CD2 3.98Å; R39-F73 HydrophobicContact CB-CG 4.39Å; R39-F73 HydrophobicContact CG-CB 4.46Å; R39-F73 HydrophobicContact CG-CD2 4.11Å; R39-D77 IonicContact NE-OD2 3.63Å; R39-F79 HydrophobicContact CG-CE2 4.13Å; R39-F79 HydrophobicContact CG-CZ 4.25Å
40G97.3Very high95.7Very high0 Ų052.5 Ų52.50%028%0.277CS..EExtended strand (participates in β ladder)trans-111.5138.7179.100000111.1C8 N11 G42 E71 L72 F73C8-G40 CarbonylContact O-C 3.47Å; C8-G40 VanDerWaalsContact O-CA 3.24Å; C8-G40 WeakPolarHBondContact O-CA 3.3Å; N11-G40 VanDerWaalsContact CB-CA 3.48Å; G40-G42 VanDerWaalsContact C-N 3.28Å; G40-E71 PolarHBondContact N-O 3.08Å; G40-L72 WeakPolarHBondContact O-CD1 3.21Å; G40-F73 PolarHBondContact O-N 2.88Å
41T97Very high95.7Very high20 Ų2050 Ų5012%0.12326%0.262CS..SBendtrans-83.1-7.8172.365.10000113V7 C8 L9 N92 I93 I96V7-T41 HydrophobicContact CG1-CG2 3.63Å; C8-T41 PolarHBondContact O-N 2.85Å; L9-T41 PolarHBondContact O-N 3.18Å; T41-N92 HydrophobicContact CG2-CB 3.75Å; T41-N92 PolarHBondContact OG1-ND2 2.98Å; T41-I93 HydrophobicContact CG2-CG1 4.3Å; T41-I96 HydrophobicContact CG2-CD1 4.38Å
42G94Very high95.7Very high8 Ų856.8 Ų56.88%0.08229%0.293CS..SBendtrans-137155.8170.600000113.5L9 G40 W44L9-G42 PolarHBondContact O-N 3.35Å; G40-G42 VanDerWaalsContact C-N 3.28Å; G42-W44 PolarHBondContact O-N 3.07Å
43S92.9Very high95.8Very high72 Ų7250.4 Ų50.450%0.50327%0.267SS..  trans-9510.9-160.161.80000114.8N45 L46S43-N45 VanDerWaalsContact C-N 3.3Å; S43-N45 PolarHBondContact O-N 3.47Å; S43-L46 WeakPolarHBondContact O-CG 3.41Å
44W92.8Very high95.8Very high174 Ų17446.6 Ų46.666%0.65925%0.246SC*.THydrogen-bonded Turntrans-68.2-28.3-169.7-52.5-81.9000113.9L9 G42L9-W44 HydrophobicContact CD1-CH2 3.87Å; L9-W44 HydrophobicContact CD1-CZ3 3.64Å; L9-W44 HydrophobicContact CG-CH2 4.41Å; L9-W44 HydrophobicContact CG-CZ3 3.81Å; G42-W44 PolarHBondContact O-N 3.07Å
45N91.6Very high95.8Very high31 Ų3148.7 Ų48.717%0.16626%0.255CS..THydrogen-bonded Turntrans-115.219.3-172-47.3-47000112.6G10 I12 S43 G47 E48 S70G10-N45 PolarHBondContact O-ND2 3.4Å; I12-N45 WeakPolarHBondContact CD1-ND2 3.43Å; I12-N45 HydrophobicContact CG2-CB 3.57Å; S43-N45 VanDerWaalsContact C-N 3.3Å; S43-N45 PolarHBondContact O-N 3.47Å; N45-G47 PolarHBondContact O-N 3.23Å; N45-E48 HydrophobicContact CB-CB 4.29Å; N45-E48 HydrophobicContact CB-CG 4.3Å; N45-E48 WeakPolarHBondContact O-CB 3.42Å; N45-E48 WeakPolarHBondContact O-CG 3.4Å; N45-E48 PolarHBondContact O-N 3.16Å; N45-S70 WeakPolarHBondContact O-CB 3.4Å; N45-S70 PolarHBondContact O-OG 3.39Å
46L93.8Very high95.8Very high84 Ų8451.6 Ų51.644%0.4427%0.268SS..THydrogen-bonded Turntrans-58.4131.5-172.6-67.1176.6000112.3S43 E48 L72S43-L46 WeakPolarHBondContact O-CG 3.41Å; L46-E48 PolarHBondContact O-N 3.43Å; L46-L72 HydrophobicContact CD1-CB 4.49Å; L46-L72 HydrophobicContact CD2-CB 3.78Å; L46-L72 VanDerWaalsContact CD2-N 3.35Å
47G94.8Very high95.8Very high50 Ų5052 Ų5252%0.51527%0.27SS..THydrogen-bonded Turntrans78.2-4.1-175.800000114.8N45 S70N45-G47 PolarHBondContact O-N 3.23Å; G47-S70 PolarHBondContact N-O 2.93Å
48E96.1Very high95.8Very high92 Ų9250.9 Ų50.943%0.4327%0.265SS..PPolyproline II helixtrans-75.7147.4174.4-62.5-168.5170.500111.5I12 N45 L46 I69 S70I12-E48 HydrophobicContact CG2-CB 4.39Å; N45-E48 HydrophobicContact CB-CB 4.29Å; N45-E48 HydrophobicContact CB-CG 4.3Å; N45-E48 WeakPolarHBondContact O-CB 3.42Å; N45-E48 WeakPolarHBondContact O-CG 3.4Å; N45-E48 PolarHBondContact O-N 3.16Å; L46-E48 PolarHBondContact O-N 3.43Å; E48-I69 CarbonylContact O-C 3.51Å; E48-I69 WeakPolarHBondContact O-CA 3.24Å; E48-S70 WeakPolarHBondContact O-CB 3.12Å; E48-S70 PolarHBondContact O-N 2.91Å
49P96.3Very high95.8Very high74 Ų7455.3 Ų55.348%0.48129%0.289SS..PPolyproline II helixtrans-68.8171.517132.1-36.5000111.2
50P96Very high95.8Very high4 Ų459.7 Ų59.73%0.02631%0.308CS..SBendtrans-50.1146.1170.8-26.734.5000112.1I12 P16 T54 Q55 F65 M68I12-P50 CarbonylContact O-C 3.53Å; I12-P50 WeakPolarHBondContact O-CA 3.35Å; P16-P50 HydrophobicContact CB-CB 4.05Å; P16-P50 HydrophobicContact CB-CG 3.93Å; P50-T54 HydrophobicContact CB-CG2 4.12Å; P50-Q55 HydrophobicContact CB-CG 4.17Å; P50-Q55 WeakPolarHBondContact O-CG 3.34Å; P50-Q55 PolarHBondContact O-NE2 2.95Å; P50-F65 HydrophobicContact CG-CD2 4.23Å; P50-M68 WeakPolarHBondContact CD-O 3.13Å; P50-M68 HydrophobicContact CG-CB 4.14Å
51H96.2Very high95.7Very high45 Ų4562.7 Ų62.721%0.20832%0.322CS..PPolyproline II helixtrans-57.6147179.6-174.9-96000110.9I12 G53 T54 Q55 F127I12-H51 HydrophobicContact CB-CB 4.1Å; I12-H51 HydrophobicContact CD1-CB 4.27Å; I12-H51 HydrophobicContact CG1-CB 4.3Å; I12-H51 PolarHBondContact O-N 2.85Å; H51-G53 PolarHBondContact ND1-N 3.39Å; H51-G53 VanDerWaalsContact ND1-N 3.13Å; H51-G53 PolarHBondContact O-N 3Å; H51-G53 VanDerWaalsContact O-N 3.1Å; H51-T54 WeakPolarHBondContact O-CA 3.15Å; H51-T54 WeakPolarHBondContact O-CB 3.25Å; H51-T54 PolarHBondContact O-N 2.64Å; H51-Q55 PolarHBondContact O-N 3.27Å; H51-F127 AromaticContact CE1-CZ 3.72Å; H51-F127 AromaticContact ND1-CE1 3.76Å; H51-F127 AromaticContact ND1-CE2 4Å; H51-F127 AromaticContact ND1-CZ 3.21Å; H51-F127 WeakPolarHBondContact ND1-CZ 3.22Å
52E95.2Very high95.7Very high148 Ų14868.6 Ų68.669%0.69235%0.353SS*.Hα-helixtrans-53.6-36.1-177.456.3167.5-15300113.6Q55 K56E52-Q55 PolarHBondContact O-N 3.16Å; E52-K56 VanDerWaalsContact O-CB 3.31Å; E52-K56 WeakPolarHBondContact O-CB 3.35Å; E52-K56 PolarHBondContact O-N 3.4Å
53G95.5Very high95.9Very high10 Ų1068.9 Ų68.910%0.10335%0.353CS..Hα-helixtrans-62.7-43.3174.800000112.5H51 K56 I57H51-G53 PolarHBondContact ND1-N 3.39Å; H51-G53 VanDerWaalsContact ND1-N 3.13Å; H51-G53 PolarHBondContact O-N 3Å; H51-G53 VanDerWaalsContact O-N 3.1Å; G53-K56 PolarHBondContact O-N 3.38Å; G53-I57 WeakPolarHBondContact O-CG1 3.39Å; G53-I57 PolarHBondContact O-N 3.33Å
54T96.5Very high96.1Very high0 Ų068.5 Ų68.50%035%0.348CS..Hα-helixtrans-65.5-47173.4-66.10000110.8C13 M17 P50 H51 K56 I57 L58C13-T54 WeakPolarHBondContact CA-OG1 3.3Å; C13-T54 PolarHBondContact O-OG1 3.31Å; M17-T54 HydrophobicContact CB-CG2 3.78Å; M17-T54 HydrophobicContact CE-CG2 4Å; M17-T54 HydrophobicContact CG-CG2 4.41Å; P50-T54 HydrophobicContact CB-CG2 4.12Å; H51-T54 WeakPolarHBondContact O-CA 3.15Å; H51-T54 WeakPolarHBondContact O-CB 3.25Å; H51-T54 PolarHBondContact O-N 2.64Å; T54-K56 VanDerWaalsContact C-N 3.29Å; T54-K56 PolarHBondContact O-N 2.79Å; T54-I57 PolarHBondContact O-N 2.77Å; T54-L58 HydrophobicContact CG2-CD1 3.71Å; T54-L58 HydrophobicContact CG2-CG 4.18Å; T54-L58 VanDerWaalsContact O-CG 3.3Å; T54-L58 WeakPolarHBondContact O-CG 3.49Å; T54-L58 PolarHBondContact O-N 3.02Å
55Q97.4Very high96.2Very high56 Ų5662 Ų6226%0.26232%0.324SS..Hα-helixtrans-57.4-42.4177-62.5-17531.300111.8P50 H51 E52 I57 L58 N59 F65P50-Q55 HydrophobicContact CB-CG 4.17Å; P50-Q55 WeakPolarHBondContact O-CG 3.34Å; P50-Q55 PolarHBondContact O-NE2 2.95Å; H51-Q55 PolarHBondContact O-N 3.27Å; E52-Q55 PolarHBondContact O-N 3.16Å; Q55-I57 PolarHBondContact O-N 2.84Å; Q55-L58 PolarHBondContact O-N 3.09Å; Q55-N59 VanDerWaalsContact O-CB 3.27Å; Q55-N59 WeakPolarHBondContact O-CB 3.4Å; Q55-N59 VanDerWaalsContact O-CG 3.25Å; Q55-N59 PolarHBondContact O-N 3.45Å; Q55-N59 PolarHBondContact O-ND2 2.61Å; Q55-F65 HydrophobicContact CB-CE1 4.4Å; Q55-F65 HydrophobicContact CB-CE2 4.21Å; Q55-F65 HydrophobicContact CB-CZ 3.8Å; Q55-F65 HydrophobicContact CG-CD2 4.43Å; Q55-F65 HydrophobicContact CG-CE2 3.67Å; Q55-F65 HydrophobicContact CG-CZ 3.8Å
56K97Very high96.3Very high159 Ų15967.1 Ų67.169%0.69135%0.352SS*.Hα-helixtrans-61-44.2179.2-176.9179.9178.6-177.50111.8E52 G53 T54 K60E52-K56 VanDerWaalsContact O-CB 3.31Å; E52-K56 WeakPolarHBondContact O-CB 3.35Å; E52-K56 PolarHBondContact O-N 3.4Å; G53-K56 PolarHBondContact O-N 3.38Å; T54-K56 VanDerWaalsContact C-N 3.29Å; T54-K56 PolarHBondContact O-N 2.79Å; K56-K60 WeakPolarHBondContact O-CB 3.46Å; K56-K60 PolarHBondContact O-N 3.28Å
57I97.5Very high96.3Very high14 Ų1466.7 Ų66.77%0.07237%0.368CS..Hα-helixtrans-67-47.5176.8-64-59.8000110.7M17 G53 T54 Q55 N59 K60 H61 F127 E128 Y131M17-I57 HydrophobicContact CE-CB 4.09Å; M17-I57 HydrophobicContact CE-CG1 4.35Å; M17-I57 HydrophobicContact CE-CG2 4.2Å; G53-I57 WeakPolarHBondContact O-CG1 3.39Å; G53-I57 PolarHBondContact O-N 3.33Å; T54-I57 PolarHBondContact O-N 2.77Å; Q55-I57 PolarHBondContact O-N 2.84Å; I57-N59 VanDerWaalsContact C-N 3.32Å; I57-N59 PolarHBondContact O-N 2.75Å; I57-K60 WeakPolarHBondContact O-CB 3.42Å; I57-K60 PolarHBondContact O-N 2.78Å; I57-K60 VanDerWaalsContact O-N 3.1Å; I57-H61 PolarHBondContact O-CD2 2.89Å; I57-H61 VanDerWaalsContact O-CD2 3.23Å; I57-H61 PolarHBondContact O-N 3.23Å; I57-H61 VanDerWaalsContact O-N 3.07Å; I57-F127 HydrophobicContact CD1-CB 4.42Å; I57-F127 HydrophobicContact CG1-CB 3.66Å; I57-E128 HydrophobicContact CD1-CB 4.4Å; I57-E128 WeakPolarHBondContact CD1-OE2 3.49Å; I57-Y131 HydrophobicContact CG2-CD2 3.53Å; I57-Y131 HydrophobicContact CG2-CE2 4.38Å; I57-Y131 HydrophobicContact CG2-CG 3.67Å
58L97.8Very high96.4Very high0 Ų064.8 Ų64.80%035%0.346CS..Hα-helixtrans-59.5-43.4179-65.2175000111.8M17 A20 I21 T54 Q55 H61 N62 I63 F65M17-L58 HydrophobicContact CG-CD2 4.41Å; A20-L58 HydrophobicContact CB-CD1 3.69Å; A20-L58 HydrophobicContact CB-CD2 3.76Å; A20-L58 HydrophobicContact CB-CG 4.39Å; I21-L58 HydrophobicContact CG1-CD2 4.2Å; T54-L58 HydrophobicContact CG2-CD1 3.71Å; T54-L58 HydrophobicContact CG2-CG 4.18Å; T54-L58 VanDerWaalsContact O-CG 3.3Å; T54-L58 WeakPolarHBondContact O-CG 3.49Å; T54-L58 PolarHBondContact O-N 3.02Å; Q55-L58 PolarHBondContact O-N 3.09Å; L58-H61 CarbonylContact O-C 3.59Å; L58-H61 PolarHBondContact O-N 2.9Å; L58-N62 PolarHBondContact O-N 3.39Å; L58-I63 HydrophobicContact CB-CB 4.35Å; L58-I63 HydrophobicContact CD2-CB 3.96Å; L58-I63 HydrophobicContact CD2-CD1 4.29Å; L58-I63 HydrophobicContact CD2-CG2 3.87Å; L58-I63 PolarHBondContact O-N 3.03Å; L58-F65 HydrophobicContact CB-CD1 3.7Å; L58-F65 HydrophobicContact CB-CE1 4.02Å; L58-F65 HydrophobicContact CD1-CB 3.83Å; L58-F65 HydrophobicContact CD1-CD1 3.73Å; L58-F65 HydrophobicContact CD1-CG 3.92Å; L58-F65 HydrophobicContact CG-CD1 4.38Å
59N97.6Very high96.4Very high95 Ų9564.5 Ų64.551%0.50835%0.346SS..Hα-helixtrans-61.7-43.5173.5-76.3-40000112.6Q55 I57 H61 N62Q55-N59 VanDerWaalsContact O-CB 3.27Å; Q55-N59 WeakPolarHBondContact O-CB 3.4Å; Q55-N59 VanDerWaalsContact O-CG 3.25Å; Q55-N59 PolarHBondContact O-N 3.45Å; Q55-N59 PolarHBondContact O-ND2 2.61Å; I57-N59 VanDerWaalsContact C-N 3.32Å; I57-N59 PolarHBondContact O-N 2.75Å; N59-H61 PolarHBondContact O-N 2.92Å; N59-N62 PolarHBondContact O-N 3.44Å; N59-N62 VanDerWaalsContact O-N 3.08Å
60K97.5Very high96.5Very high117 Ų11761.1 Ų61.151%0.50932%0.324SS..Hα-helixtrans-56.5-35.1176.5176.3-169.9175.2-160.50111.8K56 I57 E128K56-K60 WeakPolarHBondContact O-CB 3.46Å; K56-K60 PolarHBondContact O-N 3.28Å; I57-K60 WeakPolarHBondContact O-CB 3.42Å; I57-K60 PolarHBondContact O-N 2.78Å; I57-K60 VanDerWaalsContact O-N 3.1Å; K60-E128 IonicContact NZ-OE1 2.66Å; K60-E128 PolarHBondContact NZ-OE1 3.38Å; K60-E128 IonicContact NZ-OE2 2.72Å; K60-E128 PolarHBondContact NZ-OE2 3Å
61H96.9Very high96.5Very high63 Ų6364.9 Ų64.929%0.29234%0.342SS..THydrogen-bonded Turntrans-97.97.3179.9-67-80.6000114I57 L58 N59 I63 E128 Y131I57-H61 PolarHBondContact O-CD2 2.89Å; I57-H61 VanDerWaalsContact O-CD2 3.23Å; I57-H61 PolarHBondContact O-N 3.23Å; I57-H61 VanDerWaalsContact O-N 3.07Å; L58-H61 CarbonylContact O-C 3.59Å; L58-H61 PolarHBondContact O-N 2.9Å; N59-H61 PolarHBondContact O-N 2.92Å; H61-I63 VanDerWaalsContact C-N 3.26Å; H61-I63 HydrophobicContact CB-CD1 3.98Å; H61-I63 HydrophobicContact CB-CG1 3.98Å; H61-I63 PolarHBondContact O-N 3.38Å; H61-E128 IonicContact NE2-OE1 2.64Å; H61-Y131 HydrophobicContact CB-CE2 4.23Å; H61-Y131 AromaticContact CD2-CE1 3.99Å; H61-Y131 AromaticContact CD2-CE2 3.77Å; H61-Y131 AromaticContact CD2-CZ 3.66Å; H61-Y131 AromaticContact CE1-CE1 3.67Å; H61-Y131 AromaticContact CE1-CZ 3.78Å; H61-Y131 AromaticContact CG-CE2 3.88Å; H61-Y131 AromaticContact CG-CZ 3.6Å; H61-Y131 AromaticContact ND1-CZ 3.67Å; H61-Y131 PolarHBondContact ND1-OH 3.23Å; H61-Y131 AromaticContact NE2-CE1 3.69Å; H61-Y131 AromaticContact NE2-CZ 3.84Å
62N97Very high96.6Very high144 Ų14465.4 Ų65.477%0.7735%0.346SS*.THydrogen-bonded Turntrans55.336.2-176.9-53.3-72.8000113.9L58 N59L58-N62 PolarHBondContact O-N 3.39Å; N59-N62 PolarHBondContact O-N 3.44Å; N59-N62 VanDerWaalsContact O-N 3.08Å
63I97.9Very high96.8Very high15 Ų1558.5 Ų58.58%0.07731%0.313CS..  trans-95.1121.2179-59-179.8000108.7A20 I21 Q24 L58 H61 Y131A20-I63 HydrophobicContact CB-CG2 3.98Å; A20-I63 WeakPolarHBondContact O-CG2 3.45Å; I21-I63 HydrophobicContact CG1-CD1 3.77Å; Q24-I63 HydrophobicContact CB-CG2 4.05Å; L58-I63 HydrophobicContact CB-CB 4.35Å; L58-I63 HydrophobicContact CD2-CB 3.96Å; L58-I63 HydrophobicContact CD2-CD1 4.29Å; L58-I63 HydrophobicContact CD2-CG2 3.87Å; L58-I63 PolarHBondContact O-N 3.03Å; H61-I63 VanDerWaalsContact C-N 3.26Å; H61-I63 HydrophobicContact CB-CD1 3.98Å; H61-I63 HydrophobicContact CB-CG1 3.98Å; H61-I63 PolarHBondContact O-N 3.38Å; I63-Y131 HydrophobicContact CD1-CE2 3.94Å
64P96.2Very high96.8Very high63 Ų6363.2 Ų63.241%0.40933%0.333SS..  trans-72.2143.9179.229.9-34.1000111.5
65F96.2Very high96.8Very high37 Ų3766.2 Ų66.216%0.16236%0.358CS..  trans-136.924.4176.557-88.9000112.2A20 P50 Q55 L58 M68A20-F65 HydrophobicContact CB-CB 4.24Å; P50-F65 HydrophobicContact CG-CD2 4.23Å; Q55-F65 HydrophobicContact CB-CE1 4.4Å; Q55-F65 HydrophobicContact CB-CE2 4.21Å; Q55-F65 HydrophobicContact CB-CZ 3.8Å; Q55-F65 HydrophobicContact CG-CD2 4.43Å; Q55-F65 HydrophobicContact CG-CE2 3.67Å; Q55-F65 HydrophobicContact CG-CZ 3.8Å; L58-F65 HydrophobicContact CB-CD1 3.7Å; L58-F65 HydrophobicContact CB-CE1 4.02Å; L58-F65 HydrophobicContact CD1-CB 3.83Å; L58-F65 HydrophobicContact CD1-CD1 3.73Å; L58-F65 HydrophobicContact CD1-CG 3.92Å; L58-F65 HydrophobicContact CG-CD1 4.38Å; F65-M68 VanDerWaalsContact CA-SD 3.56Å; F65-M68 HydrophobicContact CB-SD 3.59Å; F65-M68 VanDerWaalsContact CB-SD 3.59Å; F65-M68 WeakPolarHBondContact O-CB 3.25Å; F65-M68 WeakPolarHBondContact O-CG 3.36Å; F65-M68 PolarHBondContact O-N 3.41Å
66D93.6Very high96.7Very high139 Ų13969.1 Ų69.174%0.74338%0.38SS*.THydrogen-bonded Turntrans-60.7137.3-178.8-58.1-82.8000111.9M68D66-M68 PolarHBondContact O-N 3.43Å
67G93Very high96.7Very high76 Ų7662.6 Ų62.678%0.78435%0.352SS*.THydrogen-bonded Turntrans74.41178.400000115.1
68M96.8Very high96.5Very high9 Ų965.2 Ų65.24%0.04437%0.366CS..  trans-76.5125.9174.8-64.3174.657.500110P16 E19 A20 P50 F65 D66P16-M68 HydrophobicContact CB-CE 3.74Å; P16-M68 WeakPolarHBondContact O-CE 3.36Å; E19-M68 HydrophobicContact CB-CE 3.77Å; E19-M68 VanDerWaalsContact CD-CE 3.46Å; E19-M68 HydrophobicContact CG-CE 3.66Å; E19-M68 HydrophobicContact CG-SD 4.23Å; A20-M68 HydrophobicContact CB-CE 4.13Å; A20-M68 HydrophobicContact CB-SD 3.94Å; P50-M68 WeakPolarHBondContact CD-O 3.13Å; P50-M68 HydrophobicContact CG-CB 4.14Å; F65-M68 VanDerWaalsContact CA-SD 3.56Å; F65-M68 HydrophobicContact CB-SD 3.59Å; F65-M68 VanDerWaalsContact CB-SD 3.59Å; F65-M68 WeakPolarHBondContact O-CB 3.25Å; F65-M68 WeakPolarHBondContact O-CG 3.36Å; F65-M68 PolarHBondContact O-N 3.41Å; D66-M68 PolarHBondContact O-N 3.43Å
69I97.1Very high96.5Very high86 Ų8666.1 Ų66.144%0.44137%0.37SS..  trans-136.2154175.557.2170.2000109.2E48 E71E48-I69 CarbonylContact O-C 3.51Å; E48-I69 WeakPolarHBondContact O-CA 3.24Å; I69-E71 HydrophobicContact CG1-CG 4.41Å; I69-E71 PolarHBondContact O-N 3.45Å
70S96.8Very high96.5Very high3 Ų365.3 Ų65.32%0.02137%0.366CS..  trans-69.5124.2177.7178.10000111.2G10 N11 N45 G47 E48G10-S70 PolarHBondContact O-OG 3.08Å; N11-S70 WeakPolarHBondContact O-CB 3.43Å; N11-S70 VanDerWaalsContact OD1-CA 3.26Å; N11-S70 WeakPolarHBondContact OD1-CA 3.43Å; N45-S70 WeakPolarHBondContact O-CB 3.4Å; N45-S70 PolarHBondContact O-OG 3.39Å; G47-S70 PolarHBondContact N-O 2.93Å; E48-S70 WeakPolarHBondContact O-CB 3.12Å; E48-S70 PolarHBondContact O-N 2.91Å
71E97.9Very high96.6Very high84 Ų8460.1 Ų60.139%0.39334%0.343SS..  trans-124.9148.2179.1-68.8-178.5-92.700110N11 R39 G40 I69N11-E71 PolarHBondContact OD1-N 3.14Å; N11-E71 PolarHBondContact OD1-O 3.4Å; R39-E71 CarbonylContact C-O 3.5Å; R39-E71 WeakPolarHBondContact CA-O 3.42Å; R39-E71 IonicContact CZ-OE1 3.41Å; R39-E71 IonicContact CZ-OE2 2.61Å; R39-E71 IonicContact NH1-OE1 2.73Å; R39-E71 PolarHBondContact NH1-OE1 2.82Å; R39-E71 IonicContact NH1-OE2 3.67Å; R39-E71 PolarHBondContact NH1-OE2 2.77Å; R39-E71 IonicContact NH2-OE1 3.49Å; R39-E71 IonicContact NH2-OE2 3.23Å; R39-E71 PolarHBondContact NH2-OE2 3.44Å; G40-E71 PolarHBondContact N-O 3.08Å; I69-E71 HydrophobicContact CG1-CG 4.41Å; I69-E71 PolarHBondContact O-N 3.45Å
72L97.7Very high96.6Very high56 Ų5657.1 Ų57.129%0.29333%0.329SS..BIsolated β-bridgetrans-83.1138.6-179.6-164.269.1000110.2R39 G40 L46 E74R39-L72 WeakPolarHBondContact CD-O 3.39Å; G40-L72 WeakPolarHBondContact O-CD1 3.21Å; L46-L72 HydrophobicContact CD1-CB 4.49Å; L46-L72 HydrophobicContact CD2-CB 3.78Å; L46-L72 VanDerWaalsContact CD2-N 3.35Å; L72-E74 HydrophobicContact CB-CG 4.48Å; L72-E74 PolarHBondContact O-N 2.96Å
73F98Very high96.7Very high2 Ų250.2 Ų50.21%0.00929%0.293CS..  trans-71.4118.4165.1-169.6-95.3000108.5V7 R39 G40 D77 F79 I82 I93 I96 N97 L100V7-F73 HydrophobicContact CG1-CB 4.47Å; V7-F73 HydrophobicContact CG2-CD2 4Å; V7-F73 HydrophobicContact CG2-CE2 4.38Å; R39-F73 HydrophobicContact CB-CB 3.77Å; R39-F73 HydrophobicContact CB-CD2 3.98Å; R39-F73 HydrophobicContact CB-CG 4.39Å; R39-F73 HydrophobicContact CG-CB 4.46Å; R39-F73 HydrophobicContact CG-CD2 4.11Å; G40-F73 PolarHBondContact O-N 2.88Å; F73-D77 WeakPolarHBondContact CA-OD2 3.44Å; F73-D77 HydrophobicContact CD2-CB 3.96Å; F73-D77 HydrophobicContact CE2-CB 3.63Å; F73-D77 HydrophobicContact CZ-CB 3.93Å; F73-F79 HydrophobicContact CD2-CE2 4.36Å; F73-F79 HydrophobicContact CE2-CD2 4.2Å; F73-F79 HydrophobicContact CE2-CE2 4.08Å; F73-I82 HydrophobicContact CE2-CG1 4.5Å; F73-I82 HydrophobicContact CE2-CG2 4.44Å; F73-I93 HydrophobicContact CE1-CB 4.45Å; F73-I93 HydrophobicContact CE1-CG2 3.87Å; F73-I93 HydrophobicContact CZ-CG2 3.9Å; F73-I96 HydrophobicContact CD1-CB 4.19Å; F73-I96 HydrophobicContact CD1-CD1 4.38Å; F73-I96 HydrophobicContact CD1-CG2 3.83Å; F73-I96 HydrophobicContact CE1-CG2 4.27Å; F73-N97 HydrophobicContact CE1-CB 4.01Å; F73-L100 HydrophobicContact CZ-CD1 4.28Å
74E96.9Very high96.7Very high109 Ų10949.5 Ų49.551%0.50929%0.289SS..  trans-107.2161.4-176.3-62.8-168.79100111.9L72 T76 D77L72-E74 HydrophobicContact CB-CG 4.48Å; L72-E74 PolarHBondContact O-N 2.96Å; E74-T76 PolarHBondContact O-N 3.42Å; E74-D77 PolarHBondContact N-OD2 2.87Å; E74-D77 WeakPolarHBondContact O-CB 3.46Å; E74-D77 PolarHBondContact O-N 2.9Å
75A96.1Very high96.8Very high64 Ų6446.6 Ų46.653%0.52927%0.27SS..THydrogen-bonded Turntrans-61.9-17176.800000113.4I96 N97A75-I96 WeakPolarHBondContact CB-O 3.39Å; A75-N97 PolarHBondContact O-ND2 3.33Å
76T95.7Very high96.9Very high117 Ų11746 Ų4672%0.71827%0.269SS*.THydrogen-bonded Turntrans-89-10.2175.848.60000113.7E74 D78E74-T76 PolarHBondContact O-N 3.42Å; T76-D78 PolarHBondContact O-N 3.27Å
77D96.1Very high97Very high22 Ų2243.2 Ų43.212%0.11825%0.251CS..  trans-73.7113.9177.1-77-29.2000110R39 F73 E74 F79 N97R39-D77 IonicContact NE-OD2 3.63Å; F73-D77 WeakPolarHBondContact CA-OD2 3.44Å; F73-D77 HydrophobicContact CD2-CB 3.96Å; F73-D77 HydrophobicContact CE2-CB 3.63Å; F73-D77 HydrophobicContact CZ-CB 3.93Å; E74-D77 PolarHBondContact N-OD2 2.87Å; E74-D77 WeakPolarHBondContact O-CB 3.46Å; E74-D77 PolarHBondContact O-N 2.9Å; D77-F79 HydrophobicContact CB-CD2 4.18Å; D77-F79 HydrophobicContact CB-CE2 3.6Å; D77-F79 HydrophobicContact CB-CZ 4.24Å; D77-N97 PolarHBondContact O-ND2 3.27Å
78D93.8Very high97.2Very high68 Ų6842.7 Ų42.736%0.36424%0.235SC..  trans-136.371.7178.8-163.825.9000108.6T76 K101 G102T76-D78 PolarHBondContact O-N 3.27Å; D78-K101 WeakPolarHBondContact OD1-CB 3.49Å; D78-K101 PolarHBondContact OD1-N 2.79Å; D78-K101 WeakPolarHBondContact OD2-CB 3.27Å; D78-K101 WeakPolarHBondContact OD2-CD 3.42Å; D78-K101 WeakPolarHBondContact OD2-CG 3.48Å; D78-K101 IonicContact OD2-NZ 3.94Å; D78-G102 PolarHBondContact OD1-N 2.87Å; D78-G102 VanDerWaalsContact OD1-N 3.11Å
79F97.7Very high97.3Very high20 Ų2042.3 Ų42.39%0.08823%0.234CC..  trans-72.8157.1175.1-54.2-77.6000110.4D3 A5 H37 R39 F73 D77 Y81 I82 G102D3-F79 HydrophobicContact CB-CB 4.46Å; D3-F79 HydrophobicContact CB-CD1 3.95Å; A5-F79 HydrophobicContact CB-CB 4.21Å; A5-F79 HydrophobicContact CB-CD1 4.04Å; A5-F79 HydrophobicContact CB-CD2 3.21Å; A5-F79 HydrophobicContact CB-CE1 4.19Å; A5-F79 HydrophobicContact CB-CE2 3.39Å; A5-F79 HydrophobicContact CB-CG 3.55Å; A5-F79 HydrophobicContact CB-CZ 3.89Å; H37-F79 HydrophobicContact CB-CE1 4.29Å; H37-F79 HydrophobicContact CB-CZ 4.5Å; H37-F79 AromaticContact CD2-CE1 3.76Å; H37-F79 AromaticContact CG-CE1 3.96Å; R39-F79 HydrophobicContact CG-CE2 4.13Å; R39-F79 HydrophobicContact CG-CZ 4.25Å; F73-F79 HydrophobicContact CD2-CE2 4.36Å; F73-F79 HydrophobicContact CE2-CD2 4.2Å; F73-F79 HydrophobicContact CE2-CE2 4.08Å; D77-F79 HydrophobicContact CB-CD2 4.18Å; D77-F79 HydrophobicContact CB-CE2 3.6Å; D77-F79 HydrophobicContact CB-CZ 4.24Å; F79-Y81 VanDerWaalsContact C-N 3.27Å; F79-Y81 PolarHBondContact O-N 3.49Å; F79-I82 HydrophobicContact CB-CD1 4.19Å; F79-I82 HydrophobicContact CB-CG1 4.21Å; F79-I82 HydrophobicContact CD2-CG1 4.25Å; F79-I82 VanDerWaalsContact O-CD1 3.23Å; F79-I82 WeakPolarHBondContact O-CD1 3.48Å; F79-G102 WeakPolarHBondContact O-CA 3.4Å
80D98Very high97.3Very high78 Ų7838.8 Ų38.842%0.41722%0.216SC..SBendtrans-63-38.4176.9-60.6-68.1000111.4V2 D3 G102 Q103V2-D80 WeakPolarHBondContact CA-OD2 3.39Å; V2-D80 HydrophobicContact CG1-CB 4.04Å; D3-D80 PolarHBondContact N-OD2 3.41Å; D3-D80 PolarHBondContact O-N 2.88Å; D80-G102 WeakPolarHBondContact O-CA 3.37Å; D80-Q103 PolarHBondContact O-N 2.89Å
81Y98.6Very high97.4Very high7 Ų742.7 Ų42.73%0.02724%0.237CC..EExtended strand (participates in β ladder)trans-132.2126.8177.9-56.3-94.3000110.9V2 D3 V4 A5 F79 Q103 F105 Y144 I145 D148V2-Y81 HydrophobicContact CG1-CD2 3.55Å; V2-Y81 HydrophobicContact CG1-CE2 3.41Å; V2-Y81 VanDerWaalsContact CG1-CE2 3.41Å; D3-Y81 PolarHBondContact O-N 3.35Å; D3-Y81 VanDerWaalsContact O-N 3.16Å; V4-Y81 CarbonylContact C-O 3.57Å; V4-Y81 WeakPolarHBondContact CA-O 3.43Å; V4-Y81 HydrophobicContact CG2-CD2 4.19Å; A5-Y81 PolarHBondContact N-O 3.43Å; F79-Y81 VanDerWaalsContact C-N 3.27Å; F79-Y81 PolarHBondContact O-N 3.49Å; Y81-Q103 WeakPolarHBondContact CA-O 3.49Å; Y81-Q103 HydrophobicContact CD1-CB 4.29Å; Y81-Q103 VanDerWaalsContact CE1-NE2 3.29Å; Y81-F105 HydrophobicContact CD1-CE2 4.01Å; Y81-Y144 HydrophobicContact CD1-CE1 4.28Å; Y81-Y144 HydrophobicContact CE1-CD1 4.27Å; Y81-Y144 AromaticContact CE1-CE1 3.79Å; Y81-Y144 HydrophobicContact CE1-CE1 3.79Å; Y81-I145 HydrophobicContact CD1-CG1 3.94Å; Y81-I145 HydrophobicContact CD2-CD1 4.49Å; Y81-I145 HydrophobicContact CD2-CG1 4.09Å; Y81-I145 HydrophobicContact CD2-CG2 4.17Å; Y81-I145 HydrophobicContact CE1-CG1 3.98Å; Y81-I145 HydrophobicContact CE2-CB 4.43Å; Y81-I145 HydrophobicContact CE2-CG1 4.15Å; Y81-I145 HydrophobicContact CE2-CG2 3.75Å; Y81-I145 HydrophobicContact CG-CD1 4.35Å; Y81-I145 HydrophobicContact CG-CG1 4Å; Y81-D148 WeakPolarHBondContact OH-CB 3.32Å; Y81-D148 PolarHBondContact OH-OD2 3.15Å
82I98.5Very high97.4Very high0 Ų041.3 Ų41.30%023%0.232CC..EExtended strand (participates in β ladder)trans-115.3125.6175.1-57.383.4000107.7A5 V7 F73 F79 I93 L100 Q103 L104 F105A5-I82 WeakPolarHBondContact O-CA 3.44Å; V7-I82 HydrophobicContact CG2-CG2 3.64Å; F73-I82 HydrophobicContact CE2-CG1 4.5Å; F73-I82 HydrophobicContact CE2-CG2 4.44Å; F79-I82 HydrophobicContact CB-CD1 4.19Å; F79-I82 HydrophobicContact CB-CG1 4.21Å; F79-I82 HydrophobicContact CD2-CG1 4.25Å; F79-I82 VanDerWaalsContact O-CD1 3.23Å; F79-I82 WeakPolarHBondContact O-CD1 3.48Å; I82-I93 HydrophobicContact CG2-CD1 3.95Å; I82-I93 HydrophobicContact CG2-CG2 4.4Å; I82-L100 HydrophobicContact CD1-CD1 3.73Å; I82-L100 HydrophobicContact CD1-CD2 4.02Å; I82-L100 HydrophobicContact CD1-CG 4.08Å; I82-L100 HydrophobicContact CG1-CD1 4.24Å; I82-L100 HydrophobicContact CG1-CD2 4.42Å; I82-Q103 PolarHBondContact N-O 3.07Å; I82-L104 HydrophobicContact CB-CD1 3.96Å; I82-L104 HydrophobicContact CG2-CD1 3.76Å; I82-L104 WeakPolarHBondContact O-CA 3.16Å; I82-F105 PolarHBondContact O-N 2.8Å
83V98.6Very high97.4Very high0 Ų038.6 Ų38.60%022%0.218CC..EExtended strand (participates in β ladder)trans-120.3104.5-176.1-174.30000109.9V4 A5 F6 V7 M85 F105 L107 L141V4-V83 HydrophobicContact CG1-CG2 4.42Å; A5-V83 PolarHBondContact O-N 3.31Å; F6-V83 CarbonylContact C-O 3.48Å; F6-V83 WeakPolarHBondContact CA-O 3.47Å; F6-V83 HydrophobicContact CD1-CB 3.63Å; F6-V83 HydrophobicContact CD1-CG1 3.8Å; F6-V83 HydrophobicContact CD1-CG2 4.4Å; F6-V83 HydrophobicContact CE1-CB 3.83Å; F6-V83 HydrophobicContact CE1-CG1 3.82Å; F6-V83 HydrophobicContact CE1-CG2 4.19Å; V7-V83 PolarHBondContact N-O 2.86Å; V83-M85 HydrophobicContact CG1-CE 4.2Å; V83-M85 WeakPolarHBondContact O-CE 3.37Å; V83-F105 CarbonylContact C-O 3.56Å; V83-F105 WeakPolarHBondContact CA-O 3.34Å; V83-L107 HydrophobicContact CG1-CB 3.8Å; V83-L107 HydrophobicContact CG1-CD1 3.84Å; V83-L107 HydrophobicContact CG1-CG 4.45Å; V83-L141 HydrophobicContact CG2-CD1 4.23Å; V83-L141 HydrophobicContact CG2-CD2 3.94Å
84A98.3Very high97.4Very high0 Ų044.3 Ų44.30%024%0.242CC..EExtended strand (participates in β ladder)trans-79.5146.4177.600000111.5N89 V90 I93 L104 F105 K106 L107A84-N89 HydrophobicContact CB-CB 3.96Å; A84-V90 HydrophobicContact CB-CB 4.5Å; A84-V90 HydrophobicContact CB-CG2 3.48Å; A84-V90 VanDerWaalsContact CB-CG2 3.48Å; A84-I93 HydrophobicContact CB-CD1 3.97Å; A84-L104 HydrophobicContact CB-CD1 4.26Å; A84-F105 PolarHBondContact N-O 3.3Å; A84-K106 CarbonylContact O-C 3.57Å; A84-K106 WeakPolarHBondContact O-CA 3.47Å; A84-L107 PolarHBondContact O-N 3.31Å
85M97.5Very high97.4Very high1 Ų143.5 Ų43.51%0.00525%0.249CC..SBendtrans-82.1-31.1178.1-61.7-63.6100.400112.6F6 V7 C8 R14 A18 V83 L107 V118F6-M85 HydrophobicContact CB-CE 4.27Å; F6-M85 HydrophobicContact CD1-CE 3.74Å; F6-M85 HydrophobicContact CG-CE 4.46Å; V7-M85 WeakPolarHBondContact O-CG 3.43Å; V7-M85 PolarHBondContact O-N 2.87Å; V7-M85 VanDerWaalsContact O-N 3.15Å; C8-M85 HydrophobicContact CB-CB 4.18Å; C8-M85 HydrophobicContact CB-CG 3.63Å; R14-M85 HydrophobicContact CB-CB 4.24Å; R14-M85 HydrophobicContact CB-CG 3.61Å; R14-M85 HydrophobicContact CB-SD 3.94Å; A18-M85 HydrophobicContact CB-CE 4.39Å; V83-M85 HydrophobicContact CG1-CE 4.2Å; V83-M85 WeakPolarHBondContact O-CE 3.37Å; M85-L107 HydrophobicContact CE-CB 3.82Å; M85-L107 HydrophobicContact CE-CD2 3.94Å; M85-L107 HydrophobicContact CE-CG 4.34Å; M85-L107 HydrophobicContact SD-CD2 3.97Å; M85-V118 HydrophobicContact CB-CB 4.17Å; M85-V118 WeakPolarHBondContact O-CB 3.45Å; M85-V118 PolarHBondContact O-N 2.83Å; M85-V118 HydrophobicContact SD-CG2 4.43Å
86D97.3Very high97.5Very high26 Ų2642.9 Ų42.914%0.13924%0.236CC..SBendtrans-147.6174.3178.664.237.4000111.6R14 S88 N89 V90 D117R14-D86 IonicContact CZ-OD2 3.66Å; R14-D86 IonicContact NH1-OD2 3.9Å; R14-D86 PolarHBondContact NH1-OD2 3.37Å; R14-D86 IonicContact NH2-OD2 2.69Å; D86-S88 VanDerWaalsContact C-N 3.31Å; D86-S88 PolarHBondContact O-N 2.94Å; D86-S88 WeakPolarHBondContact OD1-CA 3.33Å; D86-S88 VanDerWaalsContact OD1-CB 3.29Å; D86-S88 WeakPolarHBondContact OD1-CB 3.4Å; D86-S88 PolarHBondContact OD1-N 3.39Å; D86-N89 PolarHBondContact O-N 3.08Å; D86-N89 PolarHBondContact OD1-N 3.42Å; D86-N89 PolarHBondContact OD1-OD1 3.4Å; D86-V90 PolarHBondContact O-N 2.91Å; D86-D117 WeakPolarHBondContact CA-OD1 3.17Å; D86-D117 HydrophobicContact CB-CB 3.78Å
87Q97.6Very high97.6Very high80 Ų8037.8 Ų37.837%0.37421%0.205SC..Hα-helixtrans-61.6-34.9178-172.758.752.500113.6N89 V90 D91 D117Q87-N89 VanDerWaalsContact C-N 3.29Å; Q87-N89 PolarHBondContact O-N 2.95Å; Q87-V90 WeakPolarHBondContact O-CB 3.36Å; Q87-V90 PolarHBondContact O-N 3Å; Q87-D91 PolarHBondContact NE2-OD1 2.83Å; Q87-D91 VanDerWaalsContact O-CG 3.29Å; Q87-D91 PolarHBondContact O-N 3.18Å; Q87-D117 PolarHBondContact N-OD1 3.31Å
88S97.2Very high97.6Very high65 Ų6541.5 Ų41.546%0.45523%0.23SC..Hα-helixtrans-63.8-37.9177.5-179.90000111.2D86 D91 N92D86-S88 VanDerWaalsContact C-N 3.31Å; D86-S88 PolarHBondContact O-N 2.94Å; D86-S88 WeakPolarHBondContact OD1-CA 3.33Å; D86-S88 VanDerWaalsContact OD1-CB 3.29Å; D86-S88 WeakPolarHBondContact OD1-CB 3.4Å; D86-S88 PolarHBondContact OD1-N 3.39Å; S88-D91 PolarHBondContact O-N 3.35Å; S88-N92 WeakPolarHBondContact O-CB 3.43Å; S88-N92 PolarHBondContact O-N 3.46Å; S88-N92 PolarHBondContact O-ND2 2.91Å; S88-N92 VanDerWaalsContact O-ND2 3.11Å
89N97.7Very high97.6Very high1 Ų144.7 Ų44.71%0.00525%0.247CC..Hα-helixtrans-65.7-41.8173.9-58.6150.9000111.3C8 L9 A84 D86 Q87 D91 N92 I93C8-N89 WeakPolarHBondContact CA-OD1 3.47Å; L9-N89 PolarHBondContact N-ND2 3.24Å; A84-N89 HydrophobicContact CB-CB 3.96Å; D86-N89 PolarHBondContact O-N 3.08Å; D86-N89 PolarHBondContact OD1-N 3.42Å; D86-N89 PolarHBondContact OD1-OD1 3.4Å; Q87-N89 VanDerWaalsContact C-N 3.29Å; Q87-N89 PolarHBondContact O-N 2.95Å; N89-D91 VanDerWaalsContact C-N 3.32Å; N89-D91 PolarHBondContact O-N 3.19Å; N89-N92 PolarHBondContact O-N 3.19Å; N89-I93 WeakPolarHBondContact O-CB 3.36Å; N89-I93 WeakPolarHBondContact O-CD1 3.44Å; N89-I93 WeakPolarHBondContact O-CG1 3.26Å; N89-I93 PolarHBondContact O-N 3.41Å
90V98Very high97.5Very high11 Ų1145.5 Ų45.57%0.06725%0.252CS..Hα-helixtrans-55.8-48.6173.4173.60000111A84 D86 Q87 I93 K94 L104 K106A84-V90 HydrophobicContact CB-CB 4.5Å; A84-V90 HydrophobicContact CB-CG2 3.48Å; A84-V90 VanDerWaalsContact CB-CG2 3.48Å; D86-V90 PolarHBondContact O-N 2.91Å; Q87-V90 WeakPolarHBondContact O-CB 3.36Å; Q87-V90 PolarHBondContact O-N 3Å; V90-I93 PolarHBondContact O-N 3.48Å; V90-K94 HydrophobicContact CG1-CD 4.22Å; V90-K94 WeakPolarHBondContact O-CG 3.02Å; V90-K94 PolarHBondContact O-N 2.97Å; V90-L104 HydrophobicContact CG1-CD2 3.97Å; V90-K106 HydrophobicContact CG2-CD 4.13Å; V90-K106 HydrophobicContact CG2-CG 3.66Å
91D98.2Very high97.4Very high86 Ų8650.1 Ų50.146%0.4627%0.268SS..Hα-helixtrans-65.6-42-178.1-62.4-18.5000111.5Q87 S88 N89 K94 S95Q87-D91 PolarHBondContact NE2-OD1 2.83Å; Q87-D91 VanDerWaalsContact O-CG 3.29Å; Q87-D91 PolarHBondContact O-N 3.18Å; S88-D91 PolarHBondContact O-N 3.35Å; N89-D91 VanDerWaalsContact C-N 3.32Å; N89-D91 PolarHBondContact O-N 3.19Å; D91-K94 PolarHBondContact O-N 3.04Å; D91-S95 WeakPolarHBondContact O-CB 3.06Å; D91-S95 PolarHBondContact O-N 2.99Å
92N97.9Very high97.3Very high54 Ų5450.5 Ų50.529%0.28927%0.274SS..Hα-helixtrans-63.4-44.5175.9-71.5-28000112.3T41 S88 N89 K94 S95 I96T41-N92 HydrophobicContact CG2-CB 3.75Å; T41-N92 PolarHBondContact OG1-ND2 2.98Å; S88-N92 WeakPolarHBondContact O-CB 3.43Å; S88-N92 PolarHBondContact O-N 3.46Å; S88-N92 PolarHBondContact O-ND2 2.91Å; S88-N92 VanDerWaalsContact O-ND2 3.11Å; N89-N92 PolarHBondContact O-N 3.19Å; N92-K94 VanDerWaalsContact C-N 3.35Å; N92-K94 PolarHBondContact O-N 2.73Å; N92-S95 WeakPolarHBondContact O-CB 3.49Å; N92-S95 PolarHBondContact O-N 3.28Å; N92-I96 WeakPolarHBondContact O-CB 3.42Å; N92-I96 WeakPolarHBondContact O-CD1 3.39Å; N92-I96 VanDerWaalsContact O-CG1 3.24Å; N92-I96 WeakPolarHBondContact O-CG1 3.24Å; N92-I96 PolarHBondContact O-N 3.11Å
93I98Very high97.2Very high0 Ų053.7 Ų53.70%029%0.289CS..Hα-helixtrans-58.8-48.3177.3-70.1157.2000110.1V7 T41 F73 I82 A84 N89 V90 S95 I96 N97 L100 L104V7-I93 HydrophobicContact CB-CD1 3.72Å; V7-I93 HydrophobicContact CB-CG1 4.31Å; V7-I93 HydrophobicContact CG1-CD1 3.74Å; V7-I93 HydrophobicContact CG1-CG1 3.82Å; V7-I93 HydrophobicContact CG2-CD1 4.11Å; T41-I93 HydrophobicContact CG2-CG1 4.3Å; F73-I93 HydrophobicContact CE1-CB 4.45Å; F73-I93 HydrophobicContact CE1-CG2 3.87Å; F73-I93 HydrophobicContact CZ-CG2 3.9Å; I82-I93 HydrophobicContact CG2-CD1 3.95Å; I82-I93 HydrophobicContact CG2-CG2 4.4Å; A84-I93 HydrophobicContact CB-CD1 3.97Å; N89-I93 WeakPolarHBondContact O-CB 3.36Å; N89-I93 WeakPolarHBondContact O-CD1 3.44Å; N89-I93 WeakPolarHBondContact O-CG1 3.26Å; N89-I93 PolarHBondContact O-N 3.41Å; V90-I93 PolarHBondContact O-N 3.48Å; I93-S95 VanDerWaalsContact C-N 3.25Å; I93-S95 PolarHBondContact O-N 2.79Å; I93-I96 PolarHBondContact O-N 2.93Å; I93-N97 PolarHBondContact O-N 3.26Å; I93-L100 HydrophobicContact CG2-CD2 4.01Å; I93-L104 HydrophobicContact CB-CD2 4.45Å; I93-L104 HydrophobicContact CD1-CD1 3.91Å; I93-L104 HydrophobicContact CG2-CD1 4.39Å; I93-L104 HydrophobicContact CG2-CD2 4.03Å
94K97.3Very high97.2Very high121 Ų12155.6 Ų55.653%0.52630%0.299SS..Hα-helixtrans-63.4-31.9178.2-72.4177.9179.21770112.8V90 D91 N92 N97 P98 L104V90-K94 HydrophobicContact CG1-CD 4.22Å; V90-K94 WeakPolarHBondContact O-CG 3.02Å; V90-K94 PolarHBondContact O-N 2.97Å; D91-K94 PolarHBondContact O-N 3.04Å; N92-K94 VanDerWaalsContact C-N 3.35Å; N92-K94 PolarHBondContact O-N 2.73Å; K94-N97 CarbonylContact O-C 3.5Å; K94-P98 VanDerWaalsContact O-CA 3.3Å; K94-P98 WeakPolarHBondContact O-CA 3.18Å; K94-L104 HydrophobicContact CG-CD2 4.01Å
95S97.6Very high97.2Very high92 Ų9257 Ų5764%0.64331%0.305SS*.Hα-helixtrans-71.5-42.8175-172.40000112D91 N92 I93D91-S95 WeakPolarHBondContact O-CB 3.06Å; D91-S95 PolarHBondContact O-N 2.99Å; N92-S95 WeakPolarHBondContact O-CB 3.49Å; N92-S95 PolarHBondContact O-N 3.28Å; I93-S95 VanDerWaalsContact C-N 3.25Å; I93-S95 PolarHBondContact O-N 2.79Å
96I97.4Very high97.2Very high51 Ų5158.1 Ų58.126%0.26231%0.31SS..Hα-helixtrans-71.9-46.3-178.7-67162.6000111.4T41 F73 A75 N92 I93T41-I96 HydrophobicContact CG2-CD1 4.38Å; F73-I96 HydrophobicContact CD1-CB 4.19Å; F73-I96 HydrophobicContact CD1-CD1 4.38Å; F73-I96 HydrophobicContact CD1-CG2 3.83Å; F73-I96 HydrophobicContact CE1-CG2 4.27Å; A75-I96 WeakPolarHBondContact CB-O 3.39Å; N92-I96 WeakPolarHBondContact O-CB 3.42Å; N92-I96 WeakPolarHBondContact O-CD1 3.39Å; N92-I96 VanDerWaalsContact O-CG1 3.24Å; N92-I96 WeakPolarHBondContact O-CG1 3.24Å; N92-I96 PolarHBondContact O-N 3.11Å; I93-I96 PolarHBondContact O-N 2.93Å
97N97.4Very high97.3Very high11 Ų1156.9 Ų56.96%0.05930%0.303CS..  trans-123.485.5175.3-172.1-1.2000111F73 A75 D77 I93 K94 N99 L100F73-N97 HydrophobicContact CE1-CB 4.01Å; A75-N97 PolarHBondContact O-ND2 3.33Å; D77-N97 PolarHBondContact O-ND2 3.27Å; I93-N97 PolarHBondContact O-N 3.26Å; K94-N97 CarbonylContact O-C 3.5Å; N97-N99 PolarHBondContact O-N 3.41Å; N97-N99 PolarHBondContact OD1-N 2.75Å; N97-L100 PolarHBondContact O-N 2.49Å; N97-L100 PolarHBondContact OD1-N 2.84Å
98P96.2Very high97.2Very high99 Ų9953.4 Ų53.464%0.64329%0.288SS*.THydrogen-bonded Turntrans-67-15.7177.2-21.833.7000114.5K94K94-P98 VanDerWaalsContact O-CA 3.3Å; K94-P98 WeakPolarHBondContact O-CA 3.18Å
99N95.2Very high97.3Very high135 Ų13556 Ų5672%0.72229%0.292SS*.THydrogen-bonded Turntrans-10622.9-177.7-59.2-58.2000112N97 K101N97-N99 PolarHBondContact O-N 3.41Å; N97-N99 PolarHBondContact OD1-N 2.75Å; N99-K101 PolarHBondContact O-N 2.91Å
100L95Very high97.3Very high37 Ų3757.1 Ų57.119%0.19430%0.297CS..  trans-51.9125178.3-16769.3000110.3F73 I82 I93 N97 L104F73-L100 HydrophobicContact CZ-CD1 4.28Å; I82-L100 HydrophobicContact CD1-CD1 3.73Å; I82-L100 HydrophobicContact CD1-CD2 4.02Å; I82-L100 HydrophobicContact CD1-CG 4.08Å; I82-L100 HydrophobicContact CG1-CD1 4.24Å; I82-L100 HydrophobicContact CG1-CD2 4.42Å; I93-L100 HydrophobicContact CG2-CD2 4.01Å; N97-L100 PolarHBondContact O-N 2.49Å; N97-L100 PolarHBondContact OD1-N 2.84Å; L100-L104 HydrophobicContact CD2-CB 3.98Å; L100-L104 HydrophobicContact CD2-CD2 4.23Å
101K95.9Very high97.1Very high175 Ų17557.3 Ų57.376%0.76130%0.299SS*.  trans-98.4-30.7176.9-57.2179.6-166.4148.90111.4D78 N99D78-K101 WeakPolarHBondContact OD1-CB 3.49Å; D78-K101 PolarHBondContact OD1-N 2.79Å; D78-K101 WeakPolarHBondContact OD2-CB 3.27Å; D78-K101 WeakPolarHBondContact OD2-CD 3.42Å; D78-K101 WeakPolarHBondContact OD2-CG 3.48Å; D78-K101 IonicContact OD2-NZ 3.94Å; N99-K101 PolarHBondContact O-N 2.91Å
102G95.8Very high96.7Very high15 Ų1560.5 Ų60.516%0.15532%0.316CS..SBendtrans-56.6157.317200000113.5D78 F79 D80D78-G102 PolarHBondContact OD1-N 2.87Å; D78-G102 VanDerWaalsContact OD1-N 3.11Å; F79-G102 WeakPolarHBondContact O-CA 3.4Å; D80-G102 WeakPolarHBondContact O-CA 3.37Å
103Q97.9Very high96.4Very high67 Ų6761.1 Ų61.131%0.31332%0.318SS..EExtended strand (participates in β ladder)trans-80.2128.4177-60.7-175.58100109.8D80 Y81 I82 F105 Y144 D148D80-Q103 PolarHBondContact O-N 2.89Å; Y81-Q103 WeakPolarHBondContact CA-O 3.49Å; Y81-Q103 HydrophobicContact CD1-CB 4.29Å; Y81-Q103 VanDerWaalsContact CE1-NE2 3.29Å; I82-Q103 PolarHBondContact N-O 3.07Å; Q103-F105 HydrophobicContact CB-CD2 4.27Å; Q103-F105 HydrophobicContact CB-CE2 3.35Å; Q103-F105 HydrophobicContact CB-CZ 3.72Å; Q103-F105 HydrophobicContact CG-CE2 4.44Å; Q103-F105 HydrophobicContact CG-CZ 4.49Å; Q103-Y144 PolarHBondContact OE1-OH 2.95Å; Q103-Y144 VanDerWaalsContact OE1-OH 3.07Å; Q103-D148 PolarHBondContact NE2-OD2 2.72Å
104L98Very high96.1Very high40 Ų4070.5 Ų70.521%0.20936%0.362CS..EExtended strand (participates in β ladder)trans-108.6122-179.6175.158.9000110.6I82 A84 V90 I93 K94 L100I82-L104 HydrophobicContact CB-CD1 3.96Å; I82-L104 HydrophobicContact CG2-CD1 3.76Å; I82-L104 WeakPolarHBondContact O-CA 3.16Å; A84-L104 HydrophobicContact CB-CD1 4.26Å; V90-L104 HydrophobicContact CG1-CD2 3.97Å; I93-L104 HydrophobicContact CB-CD2 4.45Å; I93-L104 HydrophobicContact CD1-CD1 3.91Å; I93-L104 HydrophobicContact CG2-CD1 4.39Å; I93-L104 HydrophobicContact CG2-CD2 4.03Å; K94-L104 HydrophobicContact CG-CD2 4.01Å; L100-L104 HydrophobicContact CD2-CB 3.98Å; L100-L104 HydrophobicContact CD2-CD2 4.23Å
105F97.9Very high95.8Very high30 Ų3069.4 Ų69.413%0.13236%0.359CS..EExtended strand (participates in β ladder)trans-127.1160.7178.3-56.2-79.7000111.1Y81 I82 V83 A84 Q103 F110 Y144Y81-F105 HydrophobicContact CD1-CE2 4.01Å; I82-F105 PolarHBondContact O-N 2.8Å; V83-F105 CarbonylContact C-O 3.56Å; V83-F105 WeakPolarHBondContact CA-O 3.34Å; A84-F105 PolarHBondContact N-O 3.3Å; Q103-F105 HydrophobicContact CB-CD2 4.27Å; Q103-F105 HydrophobicContact CB-CE2 3.35Å; Q103-F105 HydrophobicContact CB-CZ 3.72Å; Q103-F105 HydrophobicContact CG-CE2 4.44Å; Q103-F105 HydrophobicContact CG-CZ 4.49Å; F105-F110 HydrophobicContact CB-CE2 3.68Å; F105-F110 HydrophobicContact CB-CZ 4.32Å; F105-F110 HydrophobicContact CD1-CE2 4.18Å; F105-F110 HydrophobicContact CD1-CZ 4.02Å; F105-F110 HydrophobicContact CD2-CE2 4.23Å; F105-F110 HydrophobicContact CD2-CZ 4.16Å; F105-F110 HydrophobicContact CE1-CZ 4.39Å; F105-F110 HydrophobicContact CE2-CZ 4.5Å; F105-F110 AromaticContact CG-CE2 3.77Å; F105-F110 HydrophobicContact CG-CE2 3.77Å; F105-F110 AromaticContact CG-CZ 3.9Å; F105-F110 HydrophobicContact CG-CZ 3.9Å; F105-Y144 HydrophobicContact CE1-CE1 4.49Å; F105-Y144 AromaticContact CE2-CE1 3.85Å; F105-Y144 HydrophobicContact CE2-CE1 3.85Å; F105-Y144 AromaticContact CZ-CE1 3.65Å; F105-Y144 HydrophobicContact CZ-CE1 3.65Å; F105-Y144 AromaticContact CZ-CZ 3.82Å; F105-Y144 WeakPolarHBondContact CZ-OH 3.37Å
106K98.1Very high95.6Very high24 Ų2468.3 Ų68.310%0.10435%0.351CS..EExtended strand (participates in β ladder)trans-88.2144.8157.4-60.3-165.3-59.1173.80110.2A84 V90 L108 E109 S116 D117A84-K106 CarbonylContact O-C 3.57Å; A84-K106 WeakPolarHBondContact O-CA 3.47Å; V90-K106 HydrophobicContact CG2-CD 4.13Å; V90-K106 HydrophobicContact CG2-CG 3.66Å; K106-L108 VanDerWaalsContact C-N 3.29Å; K106-L108 PolarHBondContact O-N 3.33Å; K106-E109 HydrophobicContact CB-CG 4.19Å; K106-E109 WeakPolarHBondContact CB-OE1 3.28Å; K106-E109 PolarHBondContact N-OE1 3.15Å; K106-E109 WeakPolarHBondContact O-CB 3.29Å; K106-E109 PolarHBondContact O-N 2.9Å; K106-E109 VanDerWaalsContact O-N 3.16Å; K106-S116 WeakPolarHBondContact CE-O 3.46Å; K106-S116 PolarHBondContact NZ-O 3.42Å; K106-S116 PolarHBondContact NZ-OG 3.19Å; K106-D117 WeakPolarHBondContact CD-OD1 3.42Å; K106-D117 IonicContact NZ-OD1 3.61Å; K106-D117 PolarHBondContact NZ-OD1 3.33Å
107L98.2Very high95.5Very high0 Ų068.7 Ų68.70%035%0.354CS..G310 helixtrans-54.7-46-177.9-177.765.6000112.4F6 V83 A84 M85 E109 F110 V118 V134 S137 L141F6-L107 HydrophobicContact CD1-CD1 4.43Å; F6-L107 HydrophobicContact CE1-CD1 3.83Å; V83-L107 HydrophobicContact CG1-CB 3.8Å; V83-L107 HydrophobicContact CG1-CD1 3.84Å; V83-L107 HydrophobicContact CG1-CG 4.45Å; A84-L107 PolarHBondContact O-N 3.31Å; M85-L107 HydrophobicContact CE-CB 3.82Å; M85-L107 HydrophobicContact CE-CD2 3.94Å; M85-L107 HydrophobicContact CE-CG 4.34Å; M85-L107 HydrophobicContact SD-CD2 3.97Å; L107-E109 PolarHBondContact O-N 3.49Å; L107-F110 PolarHBondContact O-N 3.03Å; L107-F110 VanDerWaalsContact O-N 3.09Å; L107-V118 HydrophobicContact CB-CG2 4.36Å; L107-V118 HydrophobicContact CD2-CG2 3.99Å; L107-V134 HydrophobicContact CD2-CB 4.2Å; L107-V134 HydrophobicContact CD2-CG2 3.64Å; L107-S137 WeakPolarHBondContact O-CB 3.38Å; L107-S137 PolarHBondContact O-OG 3.44Å; L107-L141 HydrophobicContact CD1-CD2 4.44Å
108L97.3Very high95.3Very high8 Ų868.1 Ų68.14%0.04235%0.351CS..G310 helixtrans-73-5.9-173.9-62.5-173.1000114.2K106 F110 S111 E115 V118 M133K106-L108 VanDerWaalsContact C-N 3.29Å; K106-L108 PolarHBondContact O-N 3.33Å; L108-F110 PolarHBondContact O-N 3.03Å; L108-S111 WeakPolarHBondContact O-CB 3.39Å; L108-S111 PolarHBondContact O-N 3.44Å; L108-S111 PolarHBondContact O-OG 2.99Å; L108-E115 WeakPolarHBondContact CB-O 3.36Å; L108-E115 HydrophobicContact CD1-CB 3.72Å; L108-E115 WeakPolarHBondContact CD1-O 3.48Å; L108-V118 HydrophobicContact CD1-CG2 4.12Å; L108-V118 HydrophobicContact CD2-CG2 4.11Å; L108-V118 HydrophobicContact CG-CG2 3.84Å; L108-M133 HydrophobicContact CD1-SD 4.27Å; L108-M133 HydrophobicContact CD2-CB 3.9Å; L108-M133 HydrophobicContact CD2-CG 4.12Å
109E97.5Very high95.1Very high118 Ų11865.9 Ų65.955%0.55134%0.336SS*.G310 helixtrans-62.8-23.4166.7-67.2175.3-138.700112.1K106 L107K106-E109 HydrophobicContact CB-CG 4.19Å; K106-E109 WeakPolarHBondContact CB-OE1 3.28Å; K106-E109 PolarHBondContact N-OE1 3.15Å; K106-E109 WeakPolarHBondContact O-CB 3.29Å; K106-E109 PolarHBondContact O-N 2.9Å; K106-E109 VanDerWaalsContact O-N 3.16Å; L107-E109 PolarHBondContact O-N 3.49Å
110F97.7Very high94.9Very high25 Ų2561.9 Ų61.911%0.1132%0.315CS..G310 helixtrans-96.44.8175-58.6-83.2000112.3F105 L107 L108 N140 L141 Y144F105-F110 HydrophobicContact CB-CE2 3.68Å; F105-F110 HydrophobicContact CB-CZ 4.32Å; F105-F110 HydrophobicContact CD1-CE2 4.18Å; F105-F110 HydrophobicContact CD1-CZ 4.02Å; F105-F110 HydrophobicContact CD2-CE2 4.23Å; F105-F110 HydrophobicContact CD2-CZ 4.16Å; F105-F110 HydrophobicContact CE1-CZ 4.39Å; F105-F110 HydrophobicContact CE2-CZ 4.5Å; F105-F110 AromaticContact CG-CE2 3.77Å; F105-F110 HydrophobicContact CG-CE2 3.77Å; F105-F110 AromaticContact CG-CZ 3.9Å; F105-F110 HydrophobicContact CG-CZ 3.9Å; L107-F110 PolarHBondContact O-N 3.03Å; L107-F110 VanDerWaalsContact O-N 3.09Å; L108-F110 PolarHBondContact O-N 3.03Å; F110-N140 HydrophobicContact CB-CB 4.02Å; F110-N140 WeakPolarHBondContact O-CB 3.26Å; F110-N140 PolarHBondContact O-ND2 3.05Å; F110-L141 HydrophobicContact CB-CB 4.14Å; F110-L141 HydrophobicContact CD1-CB 4.21Å; F110-L141 HydrophobicContact CD1-CD1 4.34Å; F110-L141 HydrophobicContact CD2-CB 4.21Å; F110-L141 HydrophobicContact CD2-CD1 3.88Å; F110-L141 HydrophobicContact CE1-CD1 4.1Å; F110-L141 HydrophobicContact CE2-CD1 3.61Å; F110-L141 HydrophobicContact CG-CB 3.91Å; F110-L141 HydrophobicContact CG-CD1 4.23Å; F110-L141 HydrophobicContact CZ-CD1 3.73Å; F110-Y144 AromaticContact CE1-CD1 3.76Å; F110-Y144 HydrophobicContact CE1-CD1 3.76Å; F110-Y144 HydrophobicContact CE1-CD2 4.21Å; F110-Y144 HydrophobicContact CE1-CE1 4.47Å; F110-Y144 AromaticContact CE1-CG 3.6Å; F110-Y144 HydrophobicContact CE1-CG 3.6Å; F110-Y144 AromaticContact CZ-CD1 3.91Å; F110-Y144 HydrophobicContact CZ-CD1 3.91Å; F110-Y144 HydrophobicContact CZ-CE1 4.32Å; F110-Y144 HydrophobicContact CZ-CG 4.23Å
111S94.7Very high94.6Very high16 Ų1660.1 Ų60.111%0.11231%0.305CS..SBendtrans-93.9160177.283.40000111.6L108 M113 S136 S137L108-S111 WeakPolarHBondContact O-CB 3.39Å; L108-S111 PolarHBondContact O-N 3.44Å; L108-S111 PolarHBondContact O-OG 2.99Å; S111-M113 VanDerWaalsContact C-N 3.26Å; S111-M113 WeakPolarHBondContact OG-CB 3.34Å; S111-M113 PolarHBondContact OG-N 3.18Å; S111-M113 VanDerWaalsContact OG-N 3.11Å; S111-S136 WeakPolarHBondContact CB-OG 3.33Å; S111-S137 VanDerWaalsContact CB-OG 3.32Å; S111-S137 WeakPolarHBondContact CB-OG 3.48Å
112N89.8Confident93.9Very high152 Ų15257.7 Ų57.781%0.81329%0.293SS*.SBendtrans-90.811.8165.2-64.4-51.7000112.3
113M92.1Very high93.3Very high67 Ų6766.6 Ų66.633%0.3332%0.323SS..SBendtrans-85.2158.4-176.8-62.5-179163.800110.5S111 E115 D132 M133 S136S111-M113 VanDerWaalsContact C-N 3.26Å; S111-M113 WeakPolarHBondContact OG-CB 3.34Å; S111-M113 PolarHBondContact OG-N 3.18Å; S111-M113 VanDerWaalsContact OG-N 3.11Å; M113-E115 VanDerWaalsContact C-N 3.34Å; M113-E115 WeakPolarHBondContact CB-OE2 3.31Å; M113-D132 HydrophobicContact CE-CB 4.4Å; M113-M133 HydrophobicContact CE-CG 4.34Å; M113-M133 HydrophobicContact SD-CB 4.26Å; M113-M133 HydrophobicContact SD-CG 3.57Å; M113-M133 VanDerWaalsContact SD-CG 3.57Å; M113-S136 PolarHBondContact SD-OG 2.95Å
114E90.3Very high92.8Very high198 Ų19867.8 Ų67.893%0.92534%0.335SS*.SBendtrans-79.7-23.4177.3-66.7-171.1166.900111.7
115E91.9Very high92.3Very high97 Ų9771.8 Ų71.845%0.45336%0.356SS..  trans-65.8139.5177.8-65.686.9162.900111.5L108 M113 M133L108-E115 WeakPolarHBondContact CB-O 3.36Å; L108-E115 HydrophobicContact CD1-CB 3.72Å; L108-E115 WeakPolarHBondContact CD1-O 3.48Å; M113-E115 VanDerWaalsContact C-N 3.34Å; M113-E115 WeakPolarHBondContact CB-OE2 3.31Å; E115-M133 HydrophobicContact CB-CE 4.18Å; E115-M133 HydrophobicContact CG-CE 3.92Å
116S92.4Very high92.1Very high70 Ų7073.9 Ų73.949%0.4937%0.369SS..SBendtrans-105.5-14.6178.476.80000114K106K106-S116 WeakPolarHBondContact CE-O 3.46Å; K106-S116 PolarHBondContact NZ-O 3.42Å; K106-S116 PolarHBondContact NZ-OG 3.19Å
117D95.7Very high91.9Very high58 Ų5873.1 Ų73.131%0.3137%0.366SS..SBendtrans-130.5137.8-179-70.2-22.6000110.1D86 Q87 K106 P119D86-D117 WeakPolarHBondContact CA-OD1 3.17Å; D86-D117 HydrophobicContact CB-CB 3.78Å; Q87-D117 PolarHBondContact N-OD1 3.31Å; K106-D117 WeakPolarHBondContact CD-OD1 3.42Å; K106-D117 IonicContact NZ-OD1 3.61Å; K106-D117 PolarHBondContact NZ-OD1 3.33Å; D117-P119 WeakPolarHBondContact O-CD 3.42Å
118V93.8Very high91.7Very high0 Ų076.3 Ų76.30%038%0.381CS..  trans-79.2113.5172.4-178.20000108.6R14 M85 L107 L108 V130 M133R14-V118 HydrophobicContact CG-CG1 4.13Å; R14-V118 PolarHBondContact NH1-O 3.46Å; M85-V118 HydrophobicContact CB-CB 4.17Å; M85-V118 WeakPolarHBondContact O-CB 3.45Å; M85-V118 PolarHBondContact O-N 2.83Å; M85-V118 HydrophobicContact SD-CG2 4.43Å; L107-V118 HydrophobicContact CB-CG2 4.36Å; L107-V118 HydrophobicContact CD2-CG2 3.99Å; L108-V118 HydrophobicContact CD1-CG2 4.12Å; L108-V118 HydrophobicContact CD2-CG2 4.11Å; L108-V118 HydrophobicContact CG-CG2 3.84Å; V118-V130 HydrophobicContact CG1-CB 4.32Å; V118-V130 HydrophobicContact CG1-CG1 3.82Å; V118-V130 HydrophobicContact CG1-CG2 3.96Å; V118-M133 HydrophobicContact CG1-SD 4.33Å
119P92.5Very high91.6Very high52 Ų5276.7 Ų76.734%0.33839%0.386SS..  trans-64.8146.7-17628.5-34000110.8D117 P121 M133D117-P119 WeakPolarHBondContact O-CD 3.42Å; P119-P121 VanDerWaalsContact O-CD 3.26Å; P119-P121 WeakPolarHBondContact O-CD 3.44Å; P119-M133 WeakPolarHBondContact CD-SD 3.3Å; P119-M133 HydrophobicContact CG-CE 4.37Å; P119-M133 HydrophobicContact CG-SD 4.27Å
120D90.5Very high91.5Very high50 Ų5071 Ų7127%0.26736%0.36SS..  trans-71117.8177-157.8-41.1000110.8R14 Y122 T124R14-D120 IonicContact CZ-OD2 3.41Å; R14-D120 IonicContact NE-OD2 3.03Å; R14-D120 IonicContact NH2-OD2 2.73Å; R14-D120 PolarHBondContact NH2-OD2 3.44Å; D120-Y122 PolarHBondContact O-N 3.11Å; D120-Y122 WeakPolarHBondContact OD1-CB 3.44Å; D120-Y122 PolarHBondContact OD1-N 3.26Å; D120-T124 PolarHBondContact O-OG1 2.95Å
121P88.7Confident91.5Very high0 Ų070.9 Ų70.90%036%0.358CS..Hα-helixtrans-77.8-9.7179.834.8-37.2000112.6C13 R14 P119 Y123 T124 N125 F127 V130C13-P121 HydrophobicContact CB-CG 3.73Å; R14-P121 HydrophobicContact CG-CG 4.24Å; P119-P121 VanDerWaalsContact O-CD 3.26Å; P119-P121 WeakPolarHBondContact O-CD 3.44Å; P121-Y123 VanDerWaalsContact C-N 3.29Å; P121-Y123 PolarHBondContact O-N 3.25Å; P121-T124 WeakPolarHBondContact CA-OG1 3.05Å; P121-T124 PolarHBondContact O-N 2.75Å; P121-N125 VanDerWaalsContact O-CA 3.25Å; P121-N125 WeakPolarHBondContact O-CA 3.39Å; P121-N125 PolarHBondContact O-N 3.29Å; P121-F127 HydrophobicContact CB-CD1 3.86Å; P121-F127 HydrophobicContact CB-CD2 4.15Å; P121-F127 HydrophobicContact CB-CE1 3.85Å; P121-F127 HydrophobicContact CB-CE2 4.12Å; P121-F127 HydrophobicContact CB-CG 4Å; P121-F127 HydrophobicContact CB-CZ 3.96Å; P121-F127 HydrophobicContact CG-CD1 3.8Å; P121-F127 HydrophobicContact CG-CE1 3.56Å; P121-F127 HydrophobicContact CG-CG 4.45Å; P121-F127 HydrophobicContact CG-CZ 4.01Å; P121-V130 HydrophobicContact CB-CG2 4.02Å; P121-V130 HydrophobicContact CG-CG2 3.97Å
122Y82Confident91.5Very high125 Ų12573.6 Ų73.649%0.4937%0.372SS..Hα-helixtrans-57.7-41.2-172.6-172-94.2000112.7I12 D120I12-Y122 HydrophobicContact CD1-CE2 4.45Å; D120-Y122 PolarHBondContact O-N 3.11Å; D120-Y122 WeakPolarHBondContact OD1-CB 3.44Å; D120-Y122 PolarHBondContact OD1-N 3.26Å
123Y82.8Confident91.9Very high202 Ų20267.3 Ų67.379%0.79234%0.338SS*.Hα-helixtrans-97.6-25.2178-61-70.3000113.7P121P121-Y123 VanDerWaalsContact C-N 3.29Å; P121-Y123 PolarHBondContact O-N 3.25Å
124T87.1Confident92.1Very high91 Ų9164.1 Ų64.156%0.55832%0.322SS*.Hα-helixtrans-90.2-16.4-176.362.80000112.9D120 P121 N126D120-T124 PolarHBondContact O-OG1 2.95Å; P121-T124 WeakPolarHBondContact CA-OG1 3.05Å; P121-T124 PolarHBondContact O-N 2.75Å; T124-N126 PolarHBondContact O-N 3.04Å; T124-N126 VanDerWaalsContact O-N 3.14Å; T124-N126 PolarHBondContact OG1-N 2.69Å
125N87.1Confident92.4Very high124 Ų12457.4 Ų57.466%0.66329%0.292SS*.  trans5618.3-171.5-159.333.6000114.1P121 F127P121-N125 VanDerWaalsContact O-CA 3.25Å; P121-N125 WeakPolarHBondContact O-CA 3.39Å; P121-N125 PolarHBondContact O-N 3.29Å; N125-F127 VanDerWaalsContact C-N 3.28Å; N125-F127 PolarHBondContact O-N 2.77Å; N125-F127 VanDerWaalsContact O-N 3.07Å; N125-F127 WeakPolarHBondContact OD1-CE2 3.48Å
126N93.2Very high92.5Very high75 Ų7554.5 Ų54.540%0.40128%0.283SS..  trans-87.360.4-178.1-171.218.5000112.2T124 E128 G129 V130T124-N126 PolarHBondContact O-N 3.04Å; T124-N126 VanDerWaalsContact O-N 3.14Å; T124-N126 PolarHBondContact OG1-N 2.69Å; N126-E128 VanDerWaalsContact C-N 3.31Å; N126-G129 PolarHBondContact OD1-N 3.4Å; N126-V130 WeakPolarHBondContact O-CG2 3.49Å; N126-V130 PolarHBondContact O-N 2.94Å
127F94.7Very high92.8Very high8 Ų851.2 Ų51.24%0.03526%0.26CS..Hα-helixtrans-70-28.3178.3-69-87.7000112.9C13 M17 H51 I57 P121 N125 V130 Y131C13-F127 HydrophobicContact CB-CE1 4.04Å; M17-F127 HydrophobicContact CE-CB 4.33Å; M17-F127 HydrophobicContact CE-CD1 4.26Å; H51-F127 AromaticContact CE1-CZ 3.72Å; H51-F127 AromaticContact ND1-CE1 3.76Å; H51-F127 AromaticContact ND1-CE2 4Å; H51-F127 AromaticContact ND1-CZ 3.21Å; H51-F127 WeakPolarHBondContact ND1-CZ 3.22Å; I57-F127 HydrophobicContact CD1-CB 4.42Å; I57-F127 HydrophobicContact CG1-CB 3.66Å; P121-F127 HydrophobicContact CB-CD1 3.86Å; P121-F127 HydrophobicContact CB-CD2 4.15Å; P121-F127 HydrophobicContact CB-CE1 3.85Å; P121-F127 HydrophobicContact CB-CE2 4.12Å; P121-F127 HydrophobicContact CB-CG 4Å; P121-F127 HydrophobicContact CB-CZ 3.96Å; P121-F127 HydrophobicContact CG-CD1 3.8Å; P121-F127 HydrophobicContact CG-CE1 3.56Å; P121-F127 HydrophobicContact CG-CG 4.45Å; P121-F127 HydrophobicContact CG-CZ 4.01Å; N125-F127 VanDerWaalsContact C-N 3.28Å; N125-F127 PolarHBondContact O-N 2.77Å; N125-F127 VanDerWaalsContact O-N 3.07Å; N125-F127 WeakPolarHBondContact OD1-CE2 3.48Å; F127-V130 PolarHBondContact O-N 2.91Å; F127-Y131 PolarHBondContact O-N 2.95Å
128E94.8Very high92.8Very high67 Ų6748.4 Ų48.431%0.31325%0.245SC..Hα-helixtrans-66.6-45.2176.4-165.185.3-166.300111I57 K60 H61 N126 V130 Y131 D132I57-E128 HydrophobicContact CD1-CB 4.4Å; I57-E128 WeakPolarHBondContact CD1-OE2 3.49Å; K60-E128 IonicContact NZ-OE1 2.66Å; K60-E128 PolarHBondContact NZ-OE1 3.38Å; K60-E128 IonicContact NZ-OE2 2.72Å; K60-E128 PolarHBondContact NZ-OE2 3Å; H61-E128 IonicContact NE2-OE1 2.64Å; N126-E128 VanDerWaalsContact C-N 3.31Å; E128-V130 VanDerWaalsContact C-N 3.3Å; E128-V130 PolarHBondContact O-N 3.4Å; E128-Y131 WeakPolarHBondContact O-CA 3.33Å; E128-Y131 WeakPolarHBondContact O-CB 3.18Å; E128-Y131 PolarHBondContact O-N 3.33Å; E128-D132 PolarHBondContact O-N 3.28Å
129G94.8Very high92.9Very high15 Ų1550.6 Ų50.616%0.15526%0.256CS..Hα-helixtrans-62.5-37.4176.900000112.9N126 Y131 D132 M133N126-G129 PolarHBondContact OD1-N 3.4Å; G129-Y131 VanDerWaalsContact C-N 3.33Å; G129-D132 PolarHBondContact O-N 2.8Å; G129-M133 WeakPolarHBondContact O-CB 3.14Å; G129-M133 VanDerWaalsContact O-CG 3.31Å; G129-M133 WeakPolarHBondContact O-CG 3.39Å; G129-M133 PolarHBondContact O-N 2.85Å
130V95.3Very high93.2Very high0 Ų051.1 Ų51.10%026%0.256CS..Hα-helixtrans-62.9-41.8172.5175.30000110.8R14 M17 V118 P121 N126 F127 E128 M133 V134R14-V130 HydrophobicContact CB-CG1 4.43Å; R14-V130 HydrophobicContact CG-CG1 4.03Å; R14-V130 HydrophobicContact CG-CG2 4.44Å; M17-V130 HydrophobicContact SD-CB 4.13Å; M17-V130 HydrophobicContact SD-CG1 3.68Å; V118-V130 HydrophobicContact CG1-CB 4.32Å; V118-V130 HydrophobicContact CG1-CG1 3.82Å; V118-V130 HydrophobicContact CG1-CG2 3.96Å; P121-V130 HydrophobicContact CB-CG2 4.02Å; P121-V130 HydrophobicContact CG-CG2 3.97Å; N126-V130 WeakPolarHBondContact O-CG2 3.49Å; N126-V130 PolarHBondContact O-N 2.94Å; F127-V130 PolarHBondContact O-N 2.91Å; E128-V130 VanDerWaalsContact C-N 3.3Å; E128-V130 PolarHBondContact O-N 3.4Å; V130-M133 WeakPolarHBondContact O-CB 3.37Å; V130-M133 PolarHBondContact O-N 3.35Å; V130-V134 HydrophobicContact CG1-CG2 4.23Å; V130-V134 WeakPolarHBondContact O-CB 3.36Å; V130-V134 WeakPolarHBondContact O-CG2 3.15Å; V130-V134 PolarHBondContact O-N 2.87Å
131Y96.7Very high93.5Very high21 Ų2148.7 Ų48.78%0.08224%0.243CC..Hα-helixtrans-61-46.1176.3171.1-89.6000112.1M17 I21 I57 H61 I63 F127 E128 G129 M133 V134 L135M17-Y131 WeakPolarHBondContact SD-CA 3.23Å; M17-Y131 PolarHBondContact SD-N 3.42Å; M17-Y131 VanDerWaalsContact SD-N 3.44Å; I21-Y131 HydrophobicContact CD1-CD2 3.55Å; I21-Y131 HydrophobicContact CD1-CE2 3.78Å; I21-Y131 HydrophobicContact CD1-CG 4.49Å; I21-Y131 HydrophobicContact CG1-CD2 4.41Å; I21-Y131 HydrophobicContact CG1-CE2 4.24Å; I57-Y131 HydrophobicContact CG2-CD2 3.53Å; I57-Y131 HydrophobicContact CG2-CE2 4.38Å; I57-Y131 HydrophobicContact CG2-CG 3.67Å; H61-Y131 HydrophobicContact CB-CE2 4.23Å; H61-Y131 AromaticContact CD2-CE1 3.99Å; H61-Y131 AromaticContact CD2-CE2 3.77Å; H61-Y131 AromaticContact CD2-CZ 3.66Å; H61-Y131 AromaticContact CE1-CE1 3.67Å; H61-Y131 AromaticContact CE1-CZ 3.78Å; H61-Y131 AromaticContact CG-CE2 3.88Å; H61-Y131 AromaticContact CG-CZ 3.6Å; H61-Y131 AromaticContact ND1-CZ 3.67Å; H61-Y131 PolarHBondContact ND1-OH 3.23Å; H61-Y131 AromaticContact NE2-CE1 3.69Å; H61-Y131 AromaticContact NE2-CZ 3.84Å; I63-Y131 HydrophobicContact CD1-CE2 3.94Å; F127-Y131 PolarHBondContact O-N 2.95Å; E128-Y131 WeakPolarHBondContact O-CA 3.33Å; E128-Y131 WeakPolarHBondContact O-CB 3.18Å; E128-Y131 PolarHBondContact O-N 3.33Å; G129-Y131 VanDerWaalsContact C-N 3.33Å; Y131-M133 VanDerWaalsContact C-N 3.33Å; Y131-M133 PolarHBondContact O-N 2.89Å; Y131-V134 PolarHBondContact O-N 3.35Å; Y131-L135 HydrophobicContact CE1-CD2 3.96Å; Y131-L135 VanDerWaalsContact O-CB 3.28Å; Y131-L135 WeakPolarHBondContact O-CB 3.41Å; Y131-L135 PolarHBondContact O-N 3.08Å
132D96Very high93.9Very high74 Ų7448.7 Ų48.740%0.39624%0.243SC..Hα-helixtrans-62.7-41178.4-68.5-25.4000111.8M113 E128 G129 L135 S136M113-D132 HydrophobicContact CE-CB 4.4Å; E128-D132 PolarHBondContact O-N 3.28Å; G129-D132 PolarHBondContact O-N 2.8Å; D132-L135 PolarHBondContact O-N 3.21Å; D132-S136 WeakPolarHBondContact O-CB 3.49Å; D132-S136 PolarHBondContact O-N 3.41Å; D132-S136 PolarHBondContact O-OG 3.11Å
133M97Very high94.6Very high19 Ų1946.3 Ų46.39%0.09424%0.239CC..Hα-helixtrans-62.6-42.4174.7-82.6175.6-179.300113L108 M113 E115 V118 P119 G129 V130 Y131 S136 S137L108-M133 HydrophobicContact CD1-SD 4.27Å; L108-M133 HydrophobicContact CD2-CB 3.9Å; L108-M133 HydrophobicContact CD2-CG 4.12Å; M113-M133 HydrophobicContact CE-CG 4.34Å; M113-M133 HydrophobicContact SD-CB 4.26Å; M113-M133 HydrophobicContact SD-CG 3.57Å; M113-M133 VanDerWaalsContact SD-CG 3.57Å; E115-M133 HydrophobicContact CB-CE 4.18Å; E115-M133 HydrophobicContact CG-CE 3.92Å; V118-M133 HydrophobicContact CG1-SD 4.33Å; P119-M133 WeakPolarHBondContact CD-SD 3.3Å; P119-M133 HydrophobicContact CG-CE 4.37Å; P119-M133 HydrophobicContact CG-SD 4.27Å; G129-M133 WeakPolarHBondContact O-CB 3.14Å; G129-M133 VanDerWaalsContact O-CG 3.31Å; G129-M133 WeakPolarHBondContact O-CG 3.39Å; G129-M133 PolarHBondContact O-N 2.85Å; V130-M133 WeakPolarHBondContact O-CB 3.37Å; V130-M133 PolarHBondContact O-N 3.35Å; Y131-M133 VanDerWaalsContact C-N 3.33Å; Y131-M133 PolarHBondContact O-N 2.89Å; M133-S136 PolarHBondContact O-OG 2.77Å; M133-S137 PolarHBondContact O-N 2.8Å; M133-S137 PolarHBondContact O-OG 2.93Å
134V97Very high95.3Very high0 Ų040 Ų400%021%0.214CC..Hα-helixtrans-68.7-45.4177173.70000110.3A18 I21 L107 V130 Y131 S136 S137 C138A18-V134 HydrophobicContact CB-CG1 3.95Å; A18-V134 HydrophobicContact CB-CG2 4.25Å; I21-V134 HydrophobicContact CB-CG1 4.07Å; I21-V134 HydrophobicContact CD1-CB 3.99Å; I21-V134 HydrophobicContact CD1-CG1 3.55Å; I21-V134 HydrophobicContact CG1-CG1 4.4Å; I21-V134 HydrophobicContact CG2-CG1 4.21Å; L107-V134 HydrophobicContact CD2-CB 4.2Å; L107-V134 HydrophobicContact CD2-CG2 3.64Å; V130-V134 HydrophobicContact CG1-CG2 4.23Å; V130-V134 WeakPolarHBondContact O-CB 3.36Å; V130-V134 WeakPolarHBondContact O-CG2 3.15Å; V130-V134 PolarHBondContact O-N 2.87Å; Y131-V134 PolarHBondContact O-N 3.35Å; V134-S136 VanDerWaalsContact C-N 3.29Å; V134-S136 PolarHBondContact O-N 3.36Å; V134-S137 PolarHBondContact O-N 3.02Å; V134-S137 VanDerWaalsContact O-N 3.08Å; V134-C138 PolarHBondContact O-N 3.21Å; V134-C138 PolarHBondContact O-SG 3.32Å
135L95.6Very high95.8Very high58 Ų5835.7 Ų35.730%0.30419%0.188SC..Hα-helixtrans-61.6-38.7179.9-172.865.3000112I21 Y131 D132 S137I21-L135 HydrophobicContact CG2-CD1 4.46Å; Y131-L135 HydrophobicContact CE1-CD2 3.96Å; Y131-L135 VanDerWaalsContact O-CB 3.28Å; Y131-L135 WeakPolarHBondContact O-CB 3.41Å; Y131-L135 PolarHBondContact O-N 3.08Å; D132-L135 PolarHBondContact O-N 3.21Å; L135-S137 PolarHBondContact O-N 3.49Å
136S95.7Very high96.2Very high36 Ų3630.5 Ų30.525%0.25216%0.16SC..Hα-helixtrans-68.1-18.4177.775.10000113.8S111 M113 D132 M133 V134S111-S136 WeakPolarHBondContact CB-OG 3.33Å; M113-S136 PolarHBondContact SD-OG 2.95Å; D132-S136 WeakPolarHBondContact O-CB 3.49Å; D132-S136 PolarHBondContact O-N 3.41Å; D132-S136 PolarHBondContact O-OG 3.11Å; M133-S136 PolarHBondContact O-OG 2.77Å; V134-S136 VanDerWaalsContact C-N 3.29Å; V134-S136 PolarHBondContact O-N 3.36Å
137S97.6Very high96.3Very high0 Ų035.1 Ų35.10%018%0.177CC..Hα-helixtrans-103.6-32.7-176-52.90000113.3L107 S111 M133 V134 L135 D139 N140 L141L107-S137 WeakPolarHBondContact O-CB 3.38Å; L107-S137 PolarHBondContact O-OG 3.44Å; S111-S137 VanDerWaalsContact CB-OG 3.32Å; S111-S137 WeakPolarHBondContact CB-OG 3.48Å; M133-S137 PolarHBondContact O-N 2.8Å; M133-S137 PolarHBondContact O-OG 2.93Å; V134-S137 PolarHBondContact O-N 3.02Å; V134-S137 VanDerWaalsContact O-N 3.08Å; L135-S137 PolarHBondContact O-N 3.49Å; S137-D139 PolarHBondContact O-N 3.23Å; S137-N140 PolarHBondContact O-N 3.02Å; S137-L141 WeakPolarHBondContact O-CB 3.49Å; S137-L141 PolarHBondContact O-N 3.48Å
138C96.4Very high96.4Very high0 Ų038.3 Ų38.30%019%0.194CC..Hα-helixtrans-57.3-45.5-168.6-860000114.1I21 R25 V134 L141 I142I21-C138 HydrophobicContact CG2-CB 4.39Å; R25-C138 HydrophobicContact CG-CB 4.34Å; V134-C138 PolarHBondContact O-N 3.21Å; V134-C138 PolarHBondContact O-SG 3.32Å; C138-L141 PolarHBondContact O-N 2.73Å; C138-I142 VanDerWaalsContact O-CG1 3.26Å; C138-I142 WeakPolarHBondContact O-CG1 3.41Å; C138-I142 PolarHBondContact O-N 3.36Å
139D96Very high96.4Very high45 Ų4536.7 Ų36.724%0.24119%0.193CC..Hα-helixtrans-67.3-44.9-176.8-72.1-39.3000112.5R25 R29 S137 L141 I142 D143R25-D139 IonicContact CZ-OD1 3.53Å; R25-D139 IonicContact CZ-OD2 2.9Å; R25-D139 IonicContact NE-OD1 3.68Å; R25-D139 PolarHBondContact NE-OD1 3.38Å; R25-D139 VanDerWaalsContact NH1-CG 3.35Å; R25-D139 IonicContact NH1-OD1 2.83Å; R25-D139 PolarHBondContact NH1-OD1 3.07Å; R25-D139 IonicContact NH1-OD2 3.51Å; R25-D139 PolarHBondContact NH1-OD2 2.9Å; R25-D139 IonicContact NH2-OD1 2.75Å; R25-D139 PolarHBondContact NH2-OD1 3.1Å; R25-D139 IonicContact NH2-OD2 3.45Å; R25-D139 PolarHBondContact NH2-OD2 3.44Å; R29-D139 PolarHBondContact NH1-O 3.46Å; R29-D139 IonicContact NH1-OD1 3.72Å; S137-D139 PolarHBondContact O-N 3.23Å; D139-L141 VanDerWaalsContact C-N 3.27Å; D139-L141 PolarHBondContact O-N 3.39Å; D139-I142 PolarHBondContact O-N 3.03Å; D139-I142 VanDerWaalsContact O-N 3.16Å; D139-D143 VanDerWaalsContact O-CG 3.23Å; D139-D143 PolarHBondContact O-N 2.71Å
140N97.6Very high96.2Very high63 Ų6342.9 Ų42.934%0.33722%0.222SC..Hα-helixtrans-63.7-36.6178-67-22.3000111.2F110 S137 D143 Y144F110-N140 HydrophobicContact CB-CB 4.02Å; F110-N140 WeakPolarHBondContact O-CB 3.26Å; F110-N140 PolarHBondContact O-ND2 3.05Å; S137-N140 PolarHBondContact O-N 3.02Å; N140-D143 PolarHBondContact O-N 3.02Å; N140-Y144 WeakPolarHBondContact O-CB 3.27Å; N140-Y144 PolarHBondContact O-N 3.38Å
141L98Very high95.8Very high0 Ų044.7 Ų44.70%023%0.232CC..Hα-helixtrans-65-44.2173.2175.461.8000111.5F6 M22 V83 L107 F110 S137 C138 D139 Y144 I145F6-L141 HydrophobicContact CE1-CD2 3.72Å; F6-L141 HydrophobicContact CZ-CD2 3.74Å; M22-L141 HydrophobicContact CE-CD2 4.2Å; M22-L141 HydrophobicContact CE-CG 4.2Å; M22-L141 HydrophobicContact SD-CD2 4.34Å; V83-L141 HydrophobicContact CG2-CD1 4.23Å; V83-L141 HydrophobicContact CG2-CD2 3.94Å; L107-L141 HydrophobicContact CD1-CD2 4.44Å; F110-L141 HydrophobicContact CB-CB 4.14Å; F110-L141 HydrophobicContact CD1-CB 4.21Å; F110-L141 HydrophobicContact CD1-CD1 4.34Å; F110-L141 HydrophobicContact CD2-CB 4.21Å; F110-L141 HydrophobicContact CD2-CD1 3.88Å; F110-L141 HydrophobicContact CE1-CD1 4.1Å; F110-L141 HydrophobicContact CE2-CD1 3.61Å; F110-L141 HydrophobicContact CG-CB 3.91Å; F110-L141 HydrophobicContact CG-CD1 4.23Å; F110-L141 HydrophobicContact CZ-CD1 3.73Å; S137-L141 WeakPolarHBondContact O-CB 3.49Å; S137-L141 PolarHBondContact O-N 3.48Å; C138-L141 PolarHBondContact O-N 2.73Å; D139-L141 VanDerWaalsContact C-N 3.27Å; D139-L141 PolarHBondContact O-N 3.39Å; L141-Y144 PolarHBondContact O-N 3.23Å; L141-I145 HydrophobicContact CD1-CD1 3.75Å; L141-I145 HydrophobicContact CD1-CG1 4.16Å; L141-I145 HydrophobicContact CG-CD1 3.83Å; L141-I145 WeakPolarHBondContact O-CD1 3.42Å; L141-I145 VanDerWaalsContact O-CG1 3.28Å; L141-I145 WeakPolarHBondContact O-CG1 3.21Å; L141-I145 PolarHBondContact O-N 2.91Å
142I97.2Very high94.7Very high0 Ų052.3 Ų52.30%027%0.265CS..Hα-helixtrans-60.8-47.7175.5-67.2165000110.2M22 R25 L26 R29 I31 C138 D139 Y144 I145 V146M22-I142 HydrophobicContact CE-CB 4.41Å; M22-I142 HydrophobicContact CE-CD1 4.28Å; M22-I142 HydrophobicContact CE-CG1 3.32Å; M22-I142 HydrophobicContact SD-CD1 3.88Å; M22-I142 HydrophobicContact SD-CG1 3.5Å; M22-I142 VanDerWaalsContact SD-CG1 3.5Å; R25-I142 HydrophobicContact CB-CD1 3.62Å; L26-I142 HydrophobicContact CD2-CD1 4.09Å; L26-I142 HydrophobicContact CD2-CG1 4Å; L26-I142 HydrophobicContact CD2-CG2 4.08Å; L26-I142 HydrophobicContact CG-CD1 4.29Å; R29-I142 VanDerWaalsContact NH1-CG2 3.3Å; I31-I142 HydrophobicContact CD1-CG2 3.5Å; I31-I142 VanDerWaalsContact CD1-CG2 3.5Å; C138-I142 VanDerWaalsContact O-CG1 3.26Å; C138-I142 WeakPolarHBondContact O-CG1 3.41Å; C138-I142 PolarHBondContact O-N 3.36Å; D139-I142 PolarHBondContact O-N 3.03Å; D139-I142 VanDerWaalsContact O-N 3.16Å; I142-Y144 VanDerWaalsContact C-N 3.28Å; I142-Y144 PolarHBondContact O-N 3.13Å; I142-I145 PolarHBondContact O-N 2.89Å; I142-V146 HydrophobicContact CG2-CG2 4.07Å; I142-V146 WeakPolarHBondContact O-CB 3.43Å; I142-V146 VanDerWaalsContact O-CG2 3.29Å; I142-V146 WeakPolarHBondContact O-CG2 3.31Å; I142-V146 PolarHBondContact O-N 3.1Å
143D96.5Very high93.2Very high74 Ų7454.2 Ų54.240%0.39627%0.272SS..Hα-helixtrans-58.5-42.8179.6-68.60.2000111.4R29 D139 N140 K147R29-D143 IonicContact CZ-OD1 2.73Å; R29-D143 IonicContact NH1-OD1 3.39Å; R29-D143 PolarHBondContact NH1-OD1 3.47Å; R29-D143 IonicContact NH2-OD1 3.71Å; R29-D143 PolarHBondContact NH2-OD1 3.06Å; D139-D143 VanDerWaalsContact O-CG 3.23Å; D139-D143 PolarHBondContact O-N 2.71Å; N140-D143 PolarHBondContact O-N 3.02Å; D143-K147 VanDerWaalsContact O-CB 3.3Å; D143-K147 WeakPolarHBondContact O-CB 3.32Å; D143-K147 PolarHBondContact O-N 2.96Å
144Y97.6Very high91.4Very high71 Ų7158.8 Ų58.828%0.27832%0.323SS..Hα-helixtrans-60.7-51.6175.5176.2-100.2000111.6Y81 Q103 F105 F110 N140 L141 I142 V146 K147 D148Y81-Y144 HydrophobicContact CD1-CE1 4.28Å; Y81-Y144 HydrophobicContact CE1-CD1 4.27Å; Y81-Y144 AromaticContact CE1-CE1 3.79Å; Y81-Y144 HydrophobicContact CE1-CE1 3.79Å; Q103-Y144 PolarHBondContact OE1-OH 2.95Å; Q103-Y144 VanDerWaalsContact OE1-OH 3.07Å; F105-Y144 HydrophobicContact CE1-CE1 4.49Å; F105-Y144 AromaticContact CE2-CE1 3.85Å; F105-Y144 HydrophobicContact CE2-CE1 3.85Å; F105-Y144 AromaticContact CZ-CE1 3.65Å; F105-Y144 HydrophobicContact CZ-CE1 3.65Å; F105-Y144 AromaticContact CZ-CZ 3.82Å; F105-Y144 WeakPolarHBondContact CZ-OH 3.37Å; F110-Y144 AromaticContact CE1-CD1 3.76Å; F110-Y144 HydrophobicContact CE1-CD1 3.76Å; F110-Y144 HydrophobicContact CE1-CD2 4.21Å; F110-Y144 HydrophobicContact CE1-CE1 4.47Å; F110-Y144 AromaticContact CE1-CG 3.6Å; F110-Y144 HydrophobicContact CE1-CG 3.6Å; F110-Y144 AromaticContact CZ-CD1 3.91Å; F110-Y144 HydrophobicContact CZ-CD1 3.91Å; F110-Y144 HydrophobicContact CZ-CE1 4.32Å; F110-Y144 HydrophobicContact CZ-CG 4.23Å; N140-Y144 WeakPolarHBondContact O-CB 3.27Å; N140-Y144 PolarHBondContact O-N 3.38Å; L141-Y144 PolarHBondContact O-N 3.23Å; I142-Y144 VanDerWaalsContact C-N 3.28Å; I142-Y144 PolarHBondContact O-N 3.13Å; Y144-V146 PolarHBondContact O-N 2.83Å; Y144-K147 PolarHBondContact O-N 3.36Å; Y144-D148 VanDerWaalsContact O-CB 3.3Å; Y144-D148 WeakPolarHBondContact O-CB 3.42Å; Y144-D148 PolarHBondContact O-N 3.42Å
145I97.4Very high91.1Very high0 Ų061.7 Ų61.70%034%0.34CS..Hα-helixtrans-62.7-44.8-178.7-67.5161.7000111.1V2 V4 M22 I34 Y81 L141 I142 K147 D148 A149V2-I145 HydrophobicContact CG1-CG2 3.84Å; V4-I145 HydrophobicContact CG1-CD1 4.31Å; V4-I145 HydrophobicContact CG2-CD1 3.68Å; M22-I145 HydrophobicContact CE-CD1 3.93Å; I34-I145 HydrophobicContact CD1-CB 4.24Å; I34-I145 HydrophobicContact CD1-CG2 3.6Å; I34-I145 HydrophobicContact CG1-CG2 4.18Å; Y81-I145 HydrophobicContact CD1-CG1 3.94Å; Y81-I145 HydrophobicContact CD2-CD1 4.49Å; Y81-I145 HydrophobicContact CD2-CG1 4.09Å; Y81-I145 HydrophobicContact CD2-CG2 4.17Å; Y81-I145 HydrophobicContact CE1-CG1 3.98Å; Y81-I145 HydrophobicContact CE2-CB 4.43Å; Y81-I145 HydrophobicContact CE2-CG1 4.15Å; Y81-I145 HydrophobicContact CE2-CG2 3.75Å; Y81-I145 HydrophobicContact CG-CD1 4.35Å; Y81-I145 HydrophobicContact CG-CG1 4Å; L141-I145 HydrophobicContact CD1-CD1 3.75Å; L141-I145 HydrophobicContact CD1-CG1 4.16Å; L141-I145 HydrophobicContact CG-CD1 3.83Å; L141-I145 WeakPolarHBondContact O-CD1 3.42Å; L141-I145 VanDerWaalsContact O-CG1 3.28Å; L141-I145 WeakPolarHBondContact O-CG1 3.21Å; L141-I145 PolarHBondContact O-N 2.91Å; I142-I145 PolarHBondContact O-N 2.89Å; I145-K147 VanDerWaalsContact C-N 3.29Å; I145-K147 PolarHBondContact O-N 3.22Å; I145-D148 PolarHBondContact O-N 3.46Å; I145-A149 VanDerWaalsContact O-CB 3.24Å; I145-A149 WeakPolarHBondContact O-CB 3.19Å; I145-A149 PolarHBondContact O-N 2.66Å
146V95.7Very high90.8Very high14 Ų1461.9 Ų61.99%0.08534%0.341CS..Hα-helixtrans-59.2-44.2178.91670000110.5I31 I34 I142 Y144 N150 L151 E153I31-V146 HydrophobicContact CD1-CG2 3.9Å; I34-V146 HydrophobicContact CD1-CG2 4.33Å; I142-V146 HydrophobicContact CG2-CG2 4.07Å; I142-V146 WeakPolarHBondContact O-CB 3.43Å; I142-V146 VanDerWaalsContact O-CG2 3.29Å; I142-V146 WeakPolarHBondContact O-CG2 3.31Å; I142-V146 PolarHBondContact O-N 3.1Å; Y144-V146 PolarHBondContact O-N 2.83Å; V146-N150 WeakPolarHBondContact O-CA 3.37Å; V146-N150 PolarHBondContact O-N 3.42Å; V146-N150 VanDerWaalsContact O-N 3.16Å; V146-L151 HydrophobicContact CB-CB 4.46Å; V146-L151 HydrophobicContact CG1-CB 4.21Å; V146-L151 WeakPolarHBondContact CG1-O 3.25Å; V146-L151 HydrophobicContact CG2-CB 4.45Å; V146-L151 PolarHBondContact O-N 3.07Å; V146-E153 HydrophobicContact CG1-CG 4.16Å
147K95.8Very high90.6Very high172 Ų17263.3 Ų63.375%0.74835%0.346SS*.Hα-helixtrans-68.6-47.8178.5-177.1179.7176.4-176.50112.4D143 Y144 I145 N150D143-K147 VanDerWaalsContact O-CB 3.3Å; D143-K147 WeakPolarHBondContact O-CB 3.32Å; D143-K147 PolarHBondContact O-N 2.96Å; Y144-K147 PolarHBondContact O-N 3.36Å; I145-K147 VanDerWaalsContact C-N 3.29Å; I145-K147 PolarHBondContact O-N 3.22Å; K147-N150 PolarHBondContact O-N 3.35Å
148D96.6Very high90.1Very high75 Ų7567.1 Ų67.140%0.40137%0.367SS..Hα-helixtrans-68.1-42.9-175.5-167.865.3000111.5Y81 Q103 Y144 I145 N150Y81-D148 WeakPolarHBondContact OH-CB 3.32Å; Y81-D148 PolarHBondContact OH-OD2 3.15Å; Q103-D148 PolarHBondContact NE2-OD2 2.72Å; Y144-D148 VanDerWaalsContact O-CB 3.3Å; Y144-D148 WeakPolarHBondContact O-CB 3.42Å; Y144-D148 PolarHBondContact O-N 3.42Å; I145-D148 PolarHBondContact O-N 3.46Å; D148-N150 VanDerWaalsContact C-N 3.27Å; D148-N150 PolarHBondContact O-N 3.25Å; D148-N150 PolarHBondContact O-ND2 2.77Å
149A93.4Very high89.8Confident34 Ų3471.3 Ų71.328%0.28139%0.39SS..THydrogen-bonded Turntrans-83.13.9176.900000114.2V2 I145 L151V2-A149 HydrophobicContact CG2-CB 3.72Å; I145-A149 VanDerWaalsContact O-CB 3.24Å; I145-A149 WeakPolarHBondContact O-CB 3.19Å; I145-A149 PolarHBondContact O-N 2.66Å; A149-L151 VanDerWaalsContact C-N 3.26Å; A149-L151 HydrophobicContact CB-CD1 4.25Å; A149-L151 HydrophobicContact CB-CD2 4.33Å; A149-L151 HydrophobicContact CB-CG 3.91Å; A149-L151 PolarHBondContact O-N 3.16Å
150N91.5Very high89.3Confident144 Ų14473 Ų7377%0.7740%0.4SS*.THydrogen-bonded Turntrans52.440.7-178-62.4-83.4000113.7V146 K147 D148V146-N150 WeakPolarHBondContact O-CA 3.37Å; V146-N150 PolarHBondContact O-N 3.42Å; V146-N150 VanDerWaalsContact O-N 3.16Å; K147-N150 PolarHBondContact O-N 3.35Å; D148-N150 VanDerWaalsContact C-N 3.27Å; D148-N150 PolarHBondContact O-N 3.25Å; D148-N150 PolarHBondContact O-ND2 2.77Å
151L86.2Confident88.8Confident38 Ų3873.7 Ų73.720%0.19940%0.404CS..PPolyproline II helixtrans-79.8156.6175.8-54.3177.7000110.2V2 D33 I34 V146 A149V2-L151 HydrophobicContact CG2-CD1 4.05Å; V2-L151 HydrophobicContact CG2-CD2 4.29Å; D33-L151 HydrophobicContact CB-CD1 4.1Å; D33-L151 HydrophobicContact CB-CD2 3.92Å; I34-L151 HydrophobicContact CD1-CD1 4.01Å; I34-L151 HydrophobicContact CG1-CD1 3.69Å; V146-L151 HydrophobicContact CB-CB 4.46Å; V146-L151 HydrophobicContact CG1-CB 4.21Å; V146-L151 WeakPolarHBondContact CG1-O 3.25Å; V146-L151 HydrophobicContact CG2-CB 4.45Å; V146-L151 PolarHBondContact O-N 3.07Å; A149-L151 VanDerWaalsContact C-N 3.26Å; A149-L151 HydrophobicContact CB-CD1 4.25Å; A149-L151 HydrophobicContact CB-CD2 4.33Å; A149-L151 HydrophobicContact CB-CG 3.91Å; A149-L151 PolarHBondContact O-N 3.16Å
152K74.8Confident88Confident182 Ų18279.4 Ų79.479%0.79144%0.435SS*.PPolyproline II helixtrans-102137.7173-67-174.1-179.6-178.70109.6
153E64.6Low87.3Confident114 Ų11486 Ų8653%0.53347%0.471SS..PPolyproline II helixtrans-75.5138.9162.9-58.6-174.1157.800109R29 V146R29-E153 IonicContact CZ-OE1 2.77Å; R29-E153 IonicContact NH2-OE1 3.31Å; R29-E153 PolarHBondContact NH2-OE1 3.14Å; V146-E153 HydrophobicContact CG1-CG 4.16Å
154G57.3Low86.4Confident114 Ų11487.1 Ų87.1100%1.17548%0.478SS*.  trans-83.80-178.700000113.7

Retrieved 154 of 154 residues in 69.4 ms (Link to these results)

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