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Adenylate kinase

Catalyzes the reversible transfer of the terminal phosphate group between ATP and AMP. Plays an important role in cellular energy homeostasis and in adenine nucleotide metabolism.

AlphaFold DB , UniProt , Accession P69441, Species ECOLI (Escherichia coli (strain K12)), Gene adk, Length 214 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
1M94.8Very high96.8Very high66 Ų6618.3 Ų18.333%0.32510%0.099SC..  0112.20-176.7-178-79.400109.8I3 Y24 I26 N79 G80 F81 D104M1-I3 HydrophobicContact CG-CD1 3.91Å; M1-I3 HydrophobicContact CG-CG1 3.87Å; M1-I3 HydrophobicContact SD-CD1 3.74Å; M1-I3 HydrophobicContact SD-CG1 4.38Å; M1-Y24 HydrophobicContact CE-CD1 3.82Å; M1-Y24 HydrophobicContact CE-CE1 4.15Å; M1-Y24 HydrophobicContact CE-CG 4.33Å; M1-Y24 HydrophobicContact SD-CD1 3.95Å; M1-Y24 HydrophobicContact SD-CD2 4.33Å; M1-Y24 HydrophobicContact SD-CG 3.82Å; M1-I26 HydrophobicContact CG-CD1 4.4Å; M1-I26 HydrophobicContact SD-CD1 4.39Å; M1-N79 PolarHBondContact N-O 3.28Å; M1-G80 CarbonylContact O-C 3.45Å; M1-G80 WeakPolarHBondContact O-CA 3.24Å; M1-F81 PolarHBondContact O-N 2.88Å; M1-D104 VanDerWaalsContact C-OD2 3.3Å; M1-D104 WeakPolarHBondContact CA-OD2 3.03Å
2R97.9Very high96.6Very high79 Ų7918.8 Ų18.830%0.29811%0.111SC..EExtended strand (participates in β ladder)trans-118.2117.8-178.7-65.5168.4-174.7155.22.6109.2F81 N102 D104 Y105R2-F81 WeakPolarHBondContact CA-O 3.49Å; R2-F81 HydrophobicContact CB-CE2 4.35Å; R2-F81 HydrophobicContact CB-CZ 4.34Å; R2-F81 HydrophobicContact CG-CD1 4.18Å; R2-F81 HydrophobicContact CG-CE1 3.77Å; R2-F81 HydrophobicContact CG-CE2 4.21Å; R2-F81 HydrophobicContact CG-CZ 3.79Å; R2-N102 WeakPolarHBondContact CB-O 3.33Å; R2-N102 WeakPolarHBondContact CD-O 3.36Å; R2-D104 PolarHBondContact N-OD2 2.69Å; R2-D104 PolarHBondContact O-N 2.82Å; R2-Y105 PolarHBondContact O-N 2.94Å
3I98.6Very high96.5Very high1 Ų118.7 Ų18.71%0.00511%0.109CC..EExtended strand (participates in β ladder)trans-122.9137.9-170.3-55.1178.4000109.7M1 L5 I20 I26 F81 L82 L83 Y105 L107 L213M1-I3 HydrophobicContact CG-CD1 3.91Å; M1-I3 HydrophobicContact CG-CG1 3.87Å; M1-I3 HydrophobicContact SD-CD1 3.74Å; M1-I3 HydrophobicContact SD-CG1 4.38Å; I3-L5 HydrophobicContact CG2-CD2 4.24Å; I3-I20 HydrophobicContact CD1-CG2 3.82Å; I3-I26 HydrophobicContact CD1-CD1 4.08Å; I3-I26 HydrophobicContact CG1-CD1 4.44Å; I3-F81 PolarHBondContact N-O 2.81Å; I3-L82 HydrophobicContact CB-CD1 3.54Å; I3-L82 HydrophobicContact CD1-CD1 4.44Å; I3-L82 HydrophobicContact CG2-CD1 3.51Å; I3-L82 CarbonylContact O-C 3.53Å; I3-L83 PolarHBondContact O-N 3.27Å; I3-Y105 CarbonylContact C-O 3.56Å; I3-Y105 VanDerWaalsContact CA-O 3.29Å; I3-Y105 WeakPolarHBondContact CA-O 3.17Å; I3-Y105 HydrophobicContact CG1-CD2 4.47Å; I3-L107 HydrophobicContact CG2-CD1 3.59Å; I3-L107 HydrophobicContact CG2-CG 3.9Å; I3-L213 HydrophobicContact CD1-CD1 4.1Å; I3-L213 HydrophobicContact CD1-CD2 3.86Å
4I98.7Very high96.2Very high1 Ų118.4 Ų18.41%0.00511%0.112CC..EExtended strand (participates in β ladder)trans-103.9130.5166.4-68.1172.3000109.3L83 P87 M96 V103 Y105 V106 L107 Y182I4-L83 HydrophobicContact CD1-CD1 4.45Å; I4-L83 HydrophobicContact CG1-CB 4.3Å; I4-L83 HydrophobicContact CG1-CD1 3.83Å; I4-P87 HydrophobicContact CD1-CG 4.3Å; I4-M96 HydrophobicContact CD1-CE 4.05Å; I4-M96 HydrophobicContact CD1-SD 4.24Å; I4-V103 HydrophobicContact CB-CG1 4.49Å; I4-V103 HydrophobicContact CD1-CB 4.4Å; I4-V103 HydrophobicContact CD1-CG1 3.84Å; I4-V103 HydrophobicContact CD1-CG2 3.71Å; I4-V103 HydrophobicContact CG1-CG1 3.94Å; I4-V103 HydrophobicContact CG1-CG2 4.31Å; I4-Y105 PolarHBondContact N-O 3.28Å; I4-V106 HydrophobicContact CB-CG1 4.44Å; I4-V106 HydrophobicContact CB-CG2 4.31Å; I4-V106 HydrophobicContact CD1-CG2 4.5Å; I4-V106 HydrophobicContact CG2-CG1 4.38Å; I4-L107 PolarHBondContact O-N 2.88Å; I4-Y182 HydrophobicContact CD1-CE1 3.89Å; I4-Y182 HydrophobicContact CD1-CE2 3.92Å; I4-Y182 WeakPolarHBondContact CD1-OH 3.41Å
5L98.5Very high96Very high5 Ų518.5 Ų18.53%0.02611%0.113CC..EExtended strand (participates in β ladder)trans-96.5109.2167.1-56-178.6000109.9I3 K13 A17 I20 L82 L83 D84 L107 F109I3-L5 HydrophobicContact CG2-CD2 4.24Å; L5-K13 HydrophobicContact CB-CB 4.28Å; L5-K13 HydrophobicContact CB-CD 3.76Å; L5-K13 HydrophobicContact CB-CG 4.08Å; L5-K13 HydrophobicContact CD1-CB 4.17Å; L5-K13 WeakPolarHBondContact O-CD 3.48Å; L5-A17 HydrophobicContact CD1-CB 3.81Å; L5-I20 HydrophobicContact CD2-CD1 3.99Å; L5-L82 HydrophobicContact CD1-CD1 3.88Å; L5-L82 HydrophobicContact CD1-CD2 3.88Å; L5-L82 HydrophobicContact CD1-CG 4.01Å; L5-L82 HydrophobicContact CD2-CD1 3.72Å; L5-L82 HydrophobicContact CG-CD1 3.52Å; L5-L82 HydrophobicContact CG-CD2 4.46Å; L5-L82 HydrophobicContact CG-CG 4.11Å; L5-L83 PolarHBondContact N-O 3.42Å; L5-D84 HydrophobicContact CD1-CB 4.29Å; L5-L107 HydrophobicContact CD2-CB 4.12Å; L5-L107 HydrophobicContact CD2-CD1 3.99Å; L5-F109 HydrophobicContact CB-CE2 4.44Å; L5-F109 HydrophobicContact CD2-CE2 3.61Å; L5-F109 HydrophobicContact CD2-CZ 4.22Å
6L98Very high96Very high2 Ų217.8 Ų17.81%0.0111%0.108CC..EExtended strand (participates in β ladder)trans-102.4150.5178.4-17063.5000110.5V106 L107 E108 F109 T175 L178 I179L6-V106 HydrophobicContact CB-CG1 4.38Å; L6-L107 PolarHBondContact N-O 3.32Å; L6-E108 WeakPolarHBondContact O-CA 3.47Å; L6-F109 PolarHBondContact O-N 3.17Å; L6-T175 HydrophobicContact CD1-CG2 3.73Å; L6-L178 HydrophobicContact CD1-CB 4.02Å; L6-L178 HydrophobicContact CD1-CD1 4.2Å; L6-L178 HydrophobicContact CD2-CB 4.24Å; L6-I179 HydrophobicContact CD2-CB 4.48Å; L6-I179 HydrophobicContact CD2-CG1 3.69Å
7G97.2Very high96Very high6 Ų616.7 Ų16.76%0.06210%0.101CC..EExtended strand (participates in β ladder)trans138.4166.517600000113K13G7-K13 PolarHBondContact O-NZ 3.24Å
8A96.6Very high95.8Very high3 Ų316.7 Ų16.73%0.02510%0.1CC..  trans-56.9154.3-177.300000112.9G10 A11 K13 I116 L168 Y171A8-G10 PolarHBondContact O-N 3.29Å; A8-A11 WeakPolarHBondContact O-CB 3.35Å; A8-A11 PolarHBondContact O-N 2.91Å; A8-A11 VanDerWaalsContact O-N 3.16Å; A8-K13 PolarHBondContact O-NZ 3.31Å; A8-I116 HydrophobicContact CB-CD1 4.27Å; A8-I116 HydrophobicContact CB-CG1 4.21Å; A8-L168 HydrophobicContact CB-CD2 4.08Å; A8-Y171 HydrophobicContact CB-CD1 3.91Å; A8-Y171 HydrophobicContact CB-CD2 4.43Å; A8-Y171 HydrophobicContact CB-CE1 3.87Å; A8-Y171 HydrophobicContact CB-CE2 4.43Å; A8-Y171 HydrophobicContact CB-CG 4.2Å; A8-Y171 VanDerWaalsContact N-CE2 3.32Å
9P94.2Very high95.7Very high15 Ų1517.1 Ų17.110%0.09710%0.1CC..THydrogen-bonded Turntrans-51.5140.6165.927.5-37.5000109.3A11 I116 I120 R167 L168P9-A11 VanDerWaalsContact C-N 3.26Å; P9-A11 PolarHBondContact O-N 3.33Å; P9-I116 WeakPolarHBondContact O-CD1 3.45Å; P9-I116 WeakPolarHBondContact O-CG2 3.2Å; P9-I120 HydrophobicContact CB-CD1 3.95Å; P9-I120 HydrophobicContact CG-CD1 4.35Å; P9-R167 HydrophobicContact CG-CB 4Å; P9-L168 HydrophobicContact CG-CD2 4.26Å
10G93.9Very high95.8Very high22 Ų2216.3 Ų16.323%0.22710%0.095CC..THydrogen-bonded Turntrans78.4-2.1-179.100000116.1A8 G12A8-G10 PolarHBondContact O-N 3.29Å; G10-G12 PolarHBondContact O-N 2.97Å
11A96.1Very high95.7Very high1 Ų117.4 Ų17.41%0.00810%0.1CC..SBendtrans-68.54.1179.600000115.5A8 P9 F109 V111 I116A8-A11 WeakPolarHBondContact O-CB 3.35Å; A8-A11 PolarHBondContact O-N 2.91Å; A8-A11 VanDerWaalsContact O-N 3.16Å; P9-A11 VanDerWaalsContact C-N 3.26Å; P9-A11 PolarHBondContact O-N 3.33Å; A11-F109 HydrophobicContact CB-CB 3.87Å; A11-V111 HydrophobicContact CB-CB 4.31Å; A11-V111 HydrophobicContact CB-CG2 3.91Å; A11-I116 HydrophobicContact CB-CD1 4.29Å
12G94.4Very high95.6Very high24 Ų2421.2 Ų21.225%0.24712%0.117CC..SBendtrans911.118000000115.6G10 G14 T15 Q16G10-G12 PolarHBondContact O-N 2.97Å; G12-G14 PolarHBondContact O-N 3.24Å; G12-T15 WeakPolarHBondContact O-CB 3.23Å; G12-T15 PolarHBondContact O-N 2.99Å; G12-T15 VanDerWaalsContact O-N 3.1Å; G12-Q16 PolarHBondContact O-N 2.95Å; G12-Q16 VanDerWaalsContact O-N 3.12Å
13K95.2Very high95.5Very high18 Ų1822.6 Ų22.68%0.07813%0.125CC..Hα-helixtrans-47-55.1178.5-66.3-170.3-62.2-70.80113.6L5 G7 A8 T15 Q16 A17 D84 F109L5-K13 HydrophobicContact CB-CB 4.28Å; L5-K13 HydrophobicContact CB-CD 3.76Å; L5-K13 HydrophobicContact CB-CG 4.08Å; L5-K13 HydrophobicContact CD1-CB 4.17Å; L5-K13 WeakPolarHBondContact O-CD 3.48Å; G7-K13 PolarHBondContact O-NZ 3.24Å; A8-K13 PolarHBondContact O-NZ 3.31Å; K13-T15 VanDerWaalsContact C-N 3.3Å; K13-T15 PolarHBondContact O-N 2.77Å; K13-Q16 CarbonylContact O-C 3.58Å; K13-Q16 PolarHBondContact O-N 3.5Å; K13-Q16 VanDerWaalsContact O-N 3.11Å; K13-A17 WeakPolarHBondContact O-CB 3.47Å; K13-A17 PolarHBondContact O-N 2.7Å; K13-D84 WeakPolarHBondContact CE-OD1 3.31Å; K13-F109 HydrophobicContact CG-CB 4.35Å; K13-F109 HydrophobicContact CG-CD2 3.84Å; K13-F109 HydrophobicContact CG-CE2 4.49Å; K13-F109 HydrophobicContact CG-CG 4.13Å
14G92.9Very high95.3Very high15 Ų1525 Ų2516%0.15514%0.135CC..Hα-helixtrans-60.8-36-178.500000113.6G12 A17 Q18G12-G14 PolarHBondContact O-N 3.24Å; G14-A17 PolarHBondContact O-N 3.03Å; G14-Q18 WeakPolarHBondContact O-CG 3.31Å; G14-Q18 PolarHBondContact O-N 2.96Å
15T93.5Very high95.1Very high20 Ų2028.2 Ų28.212%0.12317%0.168CC..Hα-helixtrans-65.3-41.3175.4-58.70000111.6G12 K13 V202G12-T15 WeakPolarHBondContact O-CB 3.23Å; G12-T15 PolarHBondContact O-N 2.99Å; G12-T15 VanDerWaalsContact O-N 3.1Å; K13-T15 VanDerWaalsContact C-N 3.3Å; K13-T15 PolarHBondContact O-N 2.77Å; T15-V202 HydrophobicContact CG2-CG1 3.83Å; T15-V202 HydrophobicContact CG2-CG2 4.16Å
16Q95.6Very high95Very high6 Ų628.3 Ų28.33%0.02817%0.168CC..Hα-helixtrans-80.2-25.5179.9-57.9-57.7-12.800112.8G12 K13 Q18 F19 I20 F109 V202 V205 L209G12-Q16 PolarHBondContact O-N 2.95Å; G12-Q16 VanDerWaalsContact O-N 3.12Å; K13-Q16 CarbonylContact O-C 3.58Å; K13-Q16 PolarHBondContact O-N 3.5Å; K13-Q16 VanDerWaalsContact O-N 3.11Å; Q16-Q18 VanDerWaalsContact C-N 3.32Å; Q16-Q18 PolarHBondContact O-N 3.47Å; Q16-F19 WeakPolarHBondContact O-CB 2.95Å; Q16-F19 PolarHBondContact O-N 3.19Å; Q16-I20 WeakPolarHBondContact O-CG1 3.05Å; Q16-I20 PolarHBondContact O-N 3.29Å; Q16-F109 HydrophobicContact CB-CE1 4.01Å; Q16-F109 HydrophobicContact CB-CZ 3.99Å; Q16-F109 HydrophobicContact CG-CE1 3.72Å; Q16-F109 HydrophobicContact CG-CZ 4.22Å; Q16-V202 PolarHBondContact NE2-O 3.13Å; Q16-V205 HydrophobicContact CG-CG1 3.82Å; Q16-L209 HydrophobicContact CB-CD1 3.68Å; Q16-L209 HydrophobicContact CG-CD1 3.89Å
17A95.6Very high94.9Very high0 Ų029.2 Ų29.20%017%0.174CC..Hα-helixtrans-59.2-43.4173.400000111.9L5 K13 G14 F19 I20 M21 Q28 L82L5-A17 HydrophobicContact CD1-CB 3.81Å; K13-A17 WeakPolarHBondContact O-CB 3.47Å; K13-A17 PolarHBondContact O-N 2.7Å; G14-A17 PolarHBondContact O-N 3.03Å; A17-F19 VanDerWaalsContact C-N 3.31Å; A17-F19 PolarHBondContact O-N 2.89Å; A17-I20 PolarHBondContact O-N 3.07Å; A17-M21 VanDerWaalsContact O-CG 3.29Å; A17-M21 WeakPolarHBondContact O-CG 3.27Å; A17-M21 PolarHBondContact O-N 3.24Å; A17-Q28 HydrophobicContact CB-CG 4.24Å; A17-L82 VanDerWaalsContact CA-CD2 3.47Å; A17-L82 HydrophobicContact CB-CD2 3.44Å; A17-L82 VanDerWaalsContact CB-CD2 3.44Å
18Q93.3Very high94.9Very high17 Ų1730.3 Ų30.38%0.07918%0.177CC..Hα-helixtrans-57.8-45.8176.4-61-62.5-55.400111.5G14 Q16 M21 E22 R131G14-Q18 WeakPolarHBondContact O-CG 3.31Å; G14-Q18 PolarHBondContact O-N 2.96Å; Q16-Q18 VanDerWaalsContact C-N 3.32Å; Q16-Q18 PolarHBondContact O-N 3.47Å; Q18-M21 VanDerWaalsContact CD-CE 3.41Å; Q18-M21 HydrophobicContact CG-CE 4.43Å; Q18-M21 PolarHBondContact O-N 3.22Å; Q18-E22 WeakPolarHBondContact O-CG 3.35Å; Q18-E22 PolarHBondContact O-N 2.95Å; Q18-E22 VanDerWaalsContact O-N 3.08Å; Q18-R131 HydrophobicContact CG-CG 4.13Å
19F94.1Very high94.9Very high24 Ų2430.2 Ų30.211%0.10518%0.177CC..Hα-helixtrans-60.8-47.4175.9163.1-104.3000112.2Q16 A17 M21 E22 K23 R206 L209 E210Q16-F19 WeakPolarHBondContact O-CB 2.95Å; Q16-F19 PolarHBondContact O-N 3.19Å; A17-F19 VanDerWaalsContact C-N 3.31Å; A17-F19 PolarHBondContact O-N 2.89Å; F19-M21 PolarHBondContact O-N 3.37Å; F19-E22 PolarHBondContact O-N 3.1Å; F19-K23 HydrophobicContact CE2-CB 4.12Å; F19-K23 HydrophobicContact CE2-CD 4.46Å; F19-K23 HydrophobicContact CE2-CG 4.39Å; F19-K23 HydrophobicContact CZ-CB 4.15Å; F19-K23 HydrophobicContact CZ-CG 4.16Å; F19-K23 VanDerWaalsContact O-CB 3.27Å; F19-K23 WeakPolarHBondContact O-CB 3.49Å; F19-K23 PolarHBondContact O-N 3.3Å; F19-R206 HydrophobicContact CB-CG 4.2Å; F19-R206 HydrophobicContact CD1-CB 4.34Å; F19-R206 HydrophobicContact CD1-CG 3.95Å; F19-R206 HydrophobicContact CD2-CG 4.18Å; F19-R206 HydrophobicContact CE1-CB 4.41Å; F19-R206 HydrophobicContact CG-CB 4.46Å; F19-R206 HydrophobicContact CG-CG 3.8Å; F19-L209 HydrophobicContact CE1-CB 4.29Å; F19-E210 HydrophobicContact CE1-CG 4.02Å; F19-E210 HydrophobicContact CE2-CG 4.32Å; F19-E210 HydrophobicContact CZ-CG 3.37Å; F19-E210 WeakPolarHBondContact CZ-OE1 3.46Å
20I96.4Very high95Very high0 Ų030 Ų300%018%0.176CC..Hα-helixtrans-62.6-43.1179.9-67.8167.4000110.9I3 L5 Q16 A17 K23 Y24 I26 L82 L107 L209 L213I3-I20 HydrophobicContact CD1-CG2 3.82Å; L5-I20 HydrophobicContact CD2-CD1 3.99Å; Q16-I20 WeakPolarHBondContact O-CG1 3.05Å; Q16-I20 PolarHBondContact O-N 3.29Å; A17-I20 PolarHBondContact O-N 3.07Å; I20-K23 PolarHBondContact O-N 3.36Å; I20-Y24 HydrophobicContact CB-CD2 4.48Å; I20-Y24 HydrophobicContact CG2-CD2 3.95Å; I20-Y24 VanDerWaalsContact O-CD2 3.31Å; I20-Y24 WeakPolarHBondContact O-CD2 3.48Å; I20-Y24 PolarHBondContact O-N 3.47Å; I20-I26 HydrophobicContact CG2-CD1 4.11Å; I20-L82 HydrophobicContact CB-CD2 4.21Å; I20-L82 HydrophobicContact CD1-CD1 4.31Å; I20-L82 HydrophobicContact CG2-CD1 4.21Å; I20-L82 HydrophobicContact CG2-CD2 4.15Å; I20-L107 HydrophobicContact CD1-CD1 4.07Å; I20-L209 HydrophobicContact CD1-CD1 4.5Å; I20-L213 HydrophobicContact CD1-CD1 4.42Å; I20-L213 HydrophobicContact CG1-CD1 4.21Å
21M94.5Very high95.1Very high40 Ų4029.2 Ų29.220%0.19717%0.166CC..Hα-helixtrans-59.7-49.8177.4-70.7-165.4-71.700111.8A17 Q18 F19 K23 G25 I26 Q28A17-M21 VanDerWaalsContact O-CG 3.29Å; A17-M21 WeakPolarHBondContact O-CG 3.27Å; A17-M21 PolarHBondContact O-N 3.24Å; Q18-M21 VanDerWaalsContact CD-CE 3.41Å; Q18-M21 HydrophobicContact CG-CE 4.43Å; Q18-M21 PolarHBondContact O-N 3.22Å; F19-M21 PolarHBondContact O-N 3.37Å; M21-K23 PolarHBondContact O-N 2.97Å; M21-G25 WeakPolarHBondContact O-CA 3.39Å; M21-G25 PolarHBondContact O-N 3.37Å; M21-I26 WeakPolarHBondContact CA-O 2.95Å; M21-I26 WeakPolarHBondContact CB-O 3.35Å; M21-I26 WeakPolarHBondContact CG-O 3.5Å; M21-Q28 HydrophobicContact CE-CB 3.99Å; M21-Q28 HydrophobicContact CG-CB 3.85Å; M21-Q28 HydrophobicContact SD-CB 3.22Å; M21-Q28 WeakPolarHBondContact SD-CB 3.38Å; M21-Q28 PolarHBondContact SD-N 2.91Å
22E92.5Very high95Very high146 Ų14629.5 Ų29.568%0.68217%0.169SC*.Hα-helixtrans-63.7-41.4-178.9-72.2172.6-172.300111.7Q18 F19Q18-E22 WeakPolarHBondContact O-CG 3.35Å; Q18-E22 PolarHBondContact O-N 2.95Å; Q18-E22 VanDerWaalsContact O-N 3.08Å; F19-E22 PolarHBondContact O-N 3.1Å
23K95.1Very high95Very high109 Ų10930.2 Ų30.247%0.47417%0.167SC..Hα-helixtrans-71.8-42.4-177.1-175.470.4176-141.70113.1F19 I20 M21 E210F19-K23 HydrophobicContact CE2-CB 4.12Å; F19-K23 HydrophobicContact CE2-CD 4.46Å; F19-K23 HydrophobicContact CE2-CG 4.39Å; F19-K23 HydrophobicContact CZ-CB 4.15Å; F19-K23 HydrophobicContact CZ-CG 4.16Å; F19-K23 VanDerWaalsContact O-CB 3.27Å; F19-K23 WeakPolarHBondContact O-CB 3.49Å; F19-K23 PolarHBondContact O-N 3.3Å; I20-K23 PolarHBondContact O-N 3.36Å; M21-K23 PolarHBondContact O-N 2.97Å; K23-E210 IonicContact NZ-OE1 3.89Å; K23-E210 PolarHBondContact NZ-OE1 2.93Å
24Y95Very high95.1Very high52 Ų5231.5 Ų31.520%0.20417%0.174CC..Hα-helixtrans-108.9-0.6-170.2-58.9-75.4000114.1M1 I20 I26 L213 G214M1-Y24 HydrophobicContact CE-CD1 3.82Å; M1-Y24 HydrophobicContact CE-CE1 4.15Å; M1-Y24 HydrophobicContact CE-CG 4.33Å; M1-Y24 HydrophobicContact SD-CD1 3.95Å; M1-Y24 HydrophobicContact SD-CD2 4.33Å; M1-Y24 HydrophobicContact SD-CG 3.82Å; I20-Y24 HydrophobicContact CB-CD2 4.48Å; I20-Y24 HydrophobicContact CG2-CD2 3.95Å; I20-Y24 VanDerWaalsContact O-CD2 3.31Å; I20-Y24 WeakPolarHBondContact O-CD2 3.48Å; I20-Y24 PolarHBondContact O-N 3.47Å; Y24-I26 VanDerWaalsContact C-N 3.31Å; Y24-I26 PolarHBondContact O-N 3.36Å; Y24-L213 HydrophobicContact CD2-CD1 4.29Å; Y24-L213 HydrophobicContact CE1-CB 4.28Å; Y24-L213 HydrophobicContact CE2-CB 4.07Å; Y24-L213 HydrophobicContact CE2-CD1 3.55Å; Y24-L213 HydrophobicContact CE2-CG 4.46Å; Y24-L213 VanDerWaalsContact OH-CB 3.23Å; Y24-L213 WeakPolarHBondContact OH-CB 3.28Å; Y24-G214 PolarHBondContact OH-OXT 2.68Å
25G94.6Very high95.3Very high67 Ų6731.2 Ų31.269%0.69117%0.169SC*.THydrogen-bonded Turntrans63.933.1175.700000113.9M21M21-G25 WeakPolarHBondContact O-CA 3.39Å; M21-G25 PolarHBondContact O-N 3.37Å
26I96.4Very high95.3Very high8 Ų833 Ų334%0.04117%0.174CC..  trans-114.3142.2178.258.7176.4000110.6M1 I3 I20 M21 Y24 L82M1-I26 HydrophobicContact CG-CD1 4.4Å; M1-I26 HydrophobicContact SD-CD1 4.39Å; I3-I26 HydrophobicContact CD1-CD1 4.08Å; I3-I26 HydrophobicContact CG1-CD1 4.44Å; I20-I26 HydrophobicContact CG2-CD1 4.11Å; M21-I26 WeakPolarHBondContact CA-O 2.95Å; M21-I26 WeakPolarHBondContact CB-O 3.35Å; M21-I26 WeakPolarHBondContact CG-O 3.5Å; Y24-I26 VanDerWaalsContact C-N 3.31Å; Y24-I26 PolarHBondContact O-N 3.36Å; I26-L82 HydrophobicContact CD1-CB 4.28Å
27P96.7Very high95.3Very high20 Ų2035.4 Ų35.413%0.1320%0.195CC..  trans-74.5148.1177.430.3-36.4000112.3D76 G80 F81 L82P27-D76 WeakPolarHBondContact CB-OD2 3.36Å; P27-D76 WeakPolarHBondContact CD-O 3.49Å; P27-D76 WeakPolarHBondContact CG-O 3.42Å; P27-G80 WeakPolarHBondContact CD-O 3.45Å; P27-F81 HydrophobicContact CG-CB 4.25Å; P27-F81 CarbonylContact O-C 3.02Å; P27-F81 WeakPolarHBondContact O-CA 3.3Å; P27-L82 PolarHBondContact O-N 3.37Å
28Q96.7Very high95.3Very high29 Ų2936 Ų3614%0.13620%0.199CC..EExtended strand (participates in β ladder)trans-85.4130.2166.6179.7-173.210.500110.3A17 M21 L82 D84A17-Q28 HydrophobicContact CB-CG 4.24Å; M21-Q28 HydrophobicContact CE-CB 3.99Å; M21-Q28 HydrophobicContact CG-CB 3.85Å; M21-Q28 HydrophobicContact SD-CB 3.22Å; M21-Q28 WeakPolarHBondContact SD-CB 3.38Å; M21-Q28 PolarHBondContact SD-N 2.91Å; Q28-L82 CarbonylContact C-O 3.59Å; Q28-L82 WeakPolarHBondContact CA-O 3.42Å; Q28-L82 HydrophobicContact CB-CD2 4.39Å; Q28-L82 HydrophobicContact CG-CD2 4.4Å; Q28-D84 HydrophobicContact CG-CB 4.2Å; Q28-D84 PolarHBondContact NE2-OD2 3.14Å
29I97.2Very high95.4Very high1 Ų137.3 Ų37.31%0.00521%0.209CC..EExtended strand (participates in β ladder)trans-10693.6168.2-56.6179.1000106.5M34 V68 R71 I72 F81 L82 L83 D84I29-M34 HydrophobicContact CG2-SD 3.82Å; I29-V68 HydrophobicContact CG2-CG2 4.43Å; I29-R71 HydrophobicContact CB-CG 4.38Å; I29-R71 HydrophobicContact CD1-CG 3.86Å; I29-R71 HydrophobicContact CG1-CG 3.77Å; I29-R71 HydrophobicContact CG2-CB 4.41Å; I29-R71 HydrophobicContact CG2-CG 3.92Å; I29-I72 HydrophobicContact CD1-CB 4.48Å; I29-I72 HydrophobicContact CD1-CD1 4.34Å; I29-I72 HydrophobicContact CD1-CG1 3.39Å; I29-F81 HydrophobicContact CD1-CB 3.91Å; I29-F81 HydrophobicContact CD1-CD2 4.02Å; I29-F81 HydrophobicContact CD1-CG 3.96Å; I29-F81 HydrophobicContact CG1-CB 4.3Å; I29-L82 PolarHBondContact N-O 3.44Å; I29-L83 HydrophobicContact CB-CD2 4Å; I29-L83 HydrophobicContact CD1-CD2 4.07Å; I29-L83 HydrophobicContact CG2-CD2 4.17Å; I29-D84 PolarHBondContact O-N 2.77Å
30S96.1Very high95.5Very high11 Ų1144.6 Ų44.68%0.07724%0.24CC..EExtended strand (participates in β ladder)trans-98100.2176.7170.10000109.5G32 D33 M34 D84S30-G32 PolarHBondContact O-N 2.9Å; S30-D33 WeakPolarHBondContact CB-OD2 3.18Å; S30-D33 PolarHBondContact O-N 3.2Å; S30-D33 WeakPolarHBondContact OG-CB 3.3Å; S30-D33 VanDerWaalsContact OG-CG 3.23Å; S30-D33 PolarHBondContact OG-N 3.09Å; S30-D33 PolarHBondContact OG-OD2 2.87Å; S30-M34 VanDerWaalsContact O-CG 3.25Å; S30-M34 WeakPolarHBondContact O-CG 3.4Å; S30-M34 PolarHBondContact O-N 2.92Å; S30-D84 WeakPolarHBondContact CA-O 3.32Å
31T96Very high95.4Very high5 Ų548.9 Ų48.93%0.03127%0.271CS..Hα-helixtrans-58.2-38.4-179.352.80000111.6D33 M34 L35 V64 V68 D84 G85 F86T31-D33 PolarHBondContact O-N 3.35Å; T31-M34 PolarHBondContact O-N 2.75Å; T31-L35 VanDerWaalsContact O-CB 3.32Å; T31-L35 WeakPolarHBondContact O-CB 3.3Å; T31-L35 WeakPolarHBondContact O-CD1 3.36Å; T31-L35 WeakPolarHBondContact O-CG 3.36Å; T31-L35 PolarHBondContact O-N 3.07Å; T31-V64 HydrophobicContact CG2-CG1 3.81Å; T31-V68 HydrophobicContact CG2-CG2 3.42Å; T31-V68 VanDerWaalsContact CG2-CG2 3.42Å; T31-D84 PolarHBondContact N-O 3.25Å; T31-G85 PolarHBondContact OG1-O 3.48Å; T31-F86 HydrophobicContact CG2-CB 3.65Å; T31-F86 HydrophobicContact CG2-CD2 4.3Å; T31-F86 HydrophobicContact CG2-CG 4.25Å
32G94.1Very high95.5Very high7 Ų748.8 Ų48.87%0.07228%0.28CS..Hα-helixtrans-61.1-43.5175.600000112.7S30 R36S30-G32 PolarHBondContact O-N 2.9Å; G32-R36 WeakPolarHBondContact O-CB 3.32Å; G32-R36 WeakPolarHBondContact O-CG 3.46Å; G32-R36 PolarHBondContact O-N 2.96Å; G32-R36 PolarHBondContact O-NE 3.21Å; G32-R36 PolarHBondContact O-NH1 3.39Å; G32-R36 PolarHBondContact O-NH2 3.47Å
33D94.2Very high95.8Very high39 Ų3943.9 Ų43.921%0.20926%0.262CS..Hα-helixtrans-74-38-179.5-66.8-41.9000111.7S30 T31 R36 A37 R156S30-D33 WeakPolarHBondContact CB-OD2 3.18Å; S30-D33 PolarHBondContact O-N 3.2Å; S30-D33 WeakPolarHBondContact OG-CB 3.3Å; S30-D33 VanDerWaalsContact OG-CG 3.23Å; S30-D33 PolarHBondContact OG-N 3.09Å; S30-D33 PolarHBondContact OG-OD2 2.87Å; T31-D33 PolarHBondContact O-N 3.35Å; D33-R36 VanDerWaalsContact N-NH2 3.14Å; D33-R36 PolarHBondContact O-N 3.4Å; D33-R36 IonicContact OD1-CZ 2.75Å; D33-R36 IonicContact OD1-NE 2.84Å; D33-R36 PolarHBondContact OD1-NE 3.31Å; D33-R36 IonicContact OD1-NH2 3.52Å; D33-R36 PolarHBondContact OD1-NH2 2.85Å; D33-R36 IonicContact OD2-NH2 3.07Å; D33-A37 WeakPolarHBondContact O-CB 3.45Å; D33-A37 PolarHBondContact O-N 2.93Å; D33-R156 IonicContact OD1-CZ 3.58Å; D33-R156 IonicContact OD1-NE 2.49Å; D33-R156 IonicContact OD1-NH2 3.85Å; D33-R156 PolarHBondContact OD1-NH2 2.99Å; D33-R156 IonicContact OD2-NH2 2.69Å
34M95.8Very high95.8Very high45 Ų4544.6 Ų44.622%0.22227%0.267CS..Hα-helixtrans-59.5-46.6172.7-66.4168.273.200111.5I29 S30 T31 A37 A38 L67 R71I29-M34 HydrophobicContact CG2-SD 3.82Å; S30-M34 VanDerWaalsContact O-CG 3.25Å; S30-M34 WeakPolarHBondContact O-CG 3.4Å; S30-M34 PolarHBondContact O-N 2.92Å; T31-M34 PolarHBondContact O-N 2.75Å; M34-A37 PolarHBondContact O-N 2.87Å; M34-A38 WeakPolarHBondContact O-CB 3.37Å; M34-A38 PolarHBondContact O-N 3.39Å; M34-L67 HydrophobicContact CB-CD2 3.99Å; M34-L67 HydrophobicContact CE-CD1 3.61Å; M34-L67 HydrophobicContact CE-CD2 4.15Å; M34-L67 HydrophobicContact CE-CG 3.58Å; M34-R71 HydrophobicContact CE-CB 3.6Å; M34-R71 HydrophobicContact CE-CG 3.84Å; M34-R71 HydrophobicContact SD-CG 4.27Å
35L96.8Very high95.9Very high9 Ų944.1 Ų44.15%0.04727%0.267CS..Hα-helixtrans-65-41.5176.5-69.9166.3000111.7T31 A37 A38 V39 L45 A49 M53 V59 L67T31-L35 VanDerWaalsContact O-CB 3.32Å; T31-L35 WeakPolarHBondContact O-CB 3.3Å; T31-L35 WeakPolarHBondContact O-CD1 3.36Å; T31-L35 WeakPolarHBondContact O-CG 3.36Å; T31-L35 PolarHBondContact O-N 3.07Å; L35-A37 VanDerWaalsContact C-N 3.34Å; L35-A37 PolarHBondContact O-N 3.23Å; L35-A38 WeakPolarHBondContact O-CB 3.41Å; L35-A38 PolarHBondContact O-N 2.72Å; L35-V39 WeakPolarHBondContact O-CG2 3.29Å; L35-V39 PolarHBondContact O-N 3.25Å; L35-L45 HydrophobicContact CD2-CD1 4.11Å; L35-L45 HydrophobicContact CD2-CD2 4.26Å; L35-L45 HydrophobicContact CD2-CG 4.17Å; L35-A49 HydrophobicContact CD2-CB 3.94Å; L35-M53 HydrophobicContact CB-CE 3.81Å; L35-M53 HydrophobicContact CB-SD 3.53Å; L35-M53 VanDerWaalsContact CB-SD 3.53Å; L35-M53 HydrophobicContact CD1-SD 4.3Å; L35-M53 HydrophobicContact CG-SD 4.46Å; L35-V59 HydrophobicContact CD1-CB 4.2Å; L35-V59 HydrophobicContact CD1-CG2 3.83Å; L35-V59 HydrophobicContact CD2-CG1 4.48Å; L35-V59 HydrophobicContact CD2-CG2 4.38Å; L35-L67 HydrophobicContact CD2-CD2 4.01Å; L35-L67 HydrophobicContact CG-CD2 4.05Å
36R95.2Very high96Very high57 Ų5741 Ų4122%0.21524%0.235CC..Hα-helixtrans-63.6-38.3174.7-78.5179.1-73.8-88.4-1.4112.8G32 D33 A38 V39 K40 M53 R156G32-R36 WeakPolarHBondContact O-CB 3.32Å; G32-R36 WeakPolarHBondContact O-CG 3.46Å; G32-R36 PolarHBondContact O-N 2.96Å; G32-R36 PolarHBondContact O-NE 3.21Å; G32-R36 PolarHBondContact O-NH1 3.39Å; G32-R36 PolarHBondContact O-NH2 3.47Å; D33-R36 VanDerWaalsContact N-NH2 3.14Å; D33-R36 PolarHBondContact O-N 3.4Å; D33-R36 IonicContact OD1-CZ 2.75Å; D33-R36 IonicContact OD1-NE 2.84Å; D33-R36 PolarHBondContact OD1-NE 3.31Å; D33-R36 IonicContact OD1-NH2 3.52Å; D33-R36 PolarHBondContact OD1-NH2 2.85Å; D33-R36 IonicContact OD2-NH2 3.07Å; R36-A38 VanDerWaalsContact C-N 3.35Å; R36-V39 PolarHBondContact O-N 2.85Å; R36-K40 WeakPolarHBondContact O-CB 3.36Å; R36-K40 PolarHBondContact O-N 2.96Å; R36-M53 HydrophobicContact CG-CE 3.68Å; R36-R156 VanDerWaalsContact CZ-CZ 3.43Å; R36-R156 VanDerWaalsContact NH2-NH2 3.19Å
37A94.6Very high96Very high58 Ų5846.5 Ų46.548%0.47926%0.259SS..Hα-helixtrans-64.1-42.1174.300000111D33 M34 L35 K40 S41D33-A37 WeakPolarHBondContact O-CB 3.45Å; D33-A37 PolarHBondContact O-N 2.93Å; M34-A37 PolarHBondContact O-N 2.87Å; L35-A37 VanDerWaalsContact C-N 3.34Å; L35-A37 PolarHBondContact O-N 3.23Å; A37-K40 PolarHBondContact O-N 2.98Å; A37-S41 PolarHBondContact O-N 3.39Å; A37-S41 PolarHBondContact O-OG 3.08Å
38A96.3Very high96Very high11 Ų1150.7 Ų50.79%0.09128%0.277CS..Hα-helixtrans-61.3-43.2173.700000112.5M34 L35 R36 K40 S41 G42 S43 L45 G46M34-A38 WeakPolarHBondContact O-CB 3.37Å; M34-A38 PolarHBondContact O-N 3.39Å; L35-A38 WeakPolarHBondContact O-CB 3.41Å; L35-A38 PolarHBondContact O-N 2.72Å; R36-A38 VanDerWaalsContact C-N 3.35Å; A38-K40 VanDerWaalsContact C-N 3.35Å; A38-K40 PolarHBondContact O-N 3Å; A38-S41 PolarHBondContact O-N 3.31Å; A38-S41 PolarHBondContact O-OG 3.42Å; A38-S41 VanDerWaalsContact O-OG 3.05Å; A38-G42 PolarHBondContact O-N 3.4Å; A38-G42 VanDerWaalsContact O-N 3.17Å; A38-S43 WeakPolarHBondContact CB-OG 3.34Å; A38-S43 PolarHBondContact O-N 3.01Å; A38-S43 PolarHBondContact O-OG 2.78Å; A38-L45 HydrophobicContact CB-CB 4.5Å; A38-L45 HydrophobicContact CB-CD2 4.28Å; A38-L45 HydrophobicContact CB-CG 4.34Å; A38-G46 VanDerWaalsContact C-CA 3.42Å; A38-G46 WeakPolarHBondContact O-CA 3.34Å
39V96.1Very high96Very high46 Ų4649.3 Ų49.328%0.27927%0.27SS..Hα-helixtrans-59.1-46.5173172.90000110.7L35 R36 S41 G42 G46 K50 M53L35-V39 WeakPolarHBondContact O-CG2 3.29Å; L35-V39 PolarHBondContact O-N 3.25Å; R36-V39 PolarHBondContact O-N 2.85Å; V39-S41 VanDerWaalsContact C-N 3.34Å; V39-S41 PolarHBondContact O-N 3.26Å; V39-G42 PolarHBondContact O-N 3.41Å; V39-G46 WeakPolarHBondContact CG2-O 3.32Å; V39-K50 HydrophobicContact CG1-CB 4.07Å; V39-K50 HydrophobicContact CG1-CD 4.37Å; V39-K50 HydrophobicContact CG1-CG 3.76Å; V39-K50 HydrophobicContact CG2-CB 3.98Å; V39-K50 HydrophobicContact CG2-CG 4.46Å; V39-M53 HydrophobicContact CG2-SD 4.35Å
40K94.4Very high95.9Very high176 Ų17652.6 Ų52.677%0.76528%0.284SS*.Hα-helixtrans-64.6-36.9-178.8-174.8-178.9177.2-1750112.4R36 A37 A38 G42R36-K40 WeakPolarHBondContact O-CB 3.36Å; R36-K40 PolarHBondContact O-N 2.96Å; A37-K40 PolarHBondContact O-N 2.98Å; A38-K40 VanDerWaalsContact C-N 3.35Å; A38-K40 PolarHBondContact O-N 3Å; K40-G42 VanDerWaalsContact C-N 3.27Å
41S96.1Very high95.9Very high91 Ų9157.2 Ų57.264%0.63631%0.309SS*.Hα-helixtrans-78-11.2177.967.30000113.6A37 A38 V39 S43A37-S41 PolarHBondContact O-N 3.39Å; A37-S41 PolarHBondContact O-OG 3.08Å; A38-S41 PolarHBondContact O-N 3.31Å; A38-S41 PolarHBondContact O-OG 3.42Å; A38-S41 VanDerWaalsContact O-OG 3.05Å; V39-S41 VanDerWaalsContact C-N 3.34Å; V39-S41 PolarHBondContact O-N 3.26Å; S41-S43 VanDerWaalsContact C-N 3.28Å; S41-S43 PolarHBondContact O-N 2.88Å
42G96.1Very high95.9Very high38 Ų3859.5 Ų59.539%0.39232%0.32SS..THydrogen-bonded Turntrans7122.8-177.700000113.6A38 V39 K40 K47A38-G42 PolarHBondContact O-N 3.4Å; A38-G42 VanDerWaalsContact O-N 3.17Å; V39-G42 PolarHBondContact O-N 3.41Å; K40-G42 VanDerWaalsContact C-N 3.27Å; G42-K47 WeakPolarHBondContact O-CE 3.48Å
43S97.3Very high95.9Very high43 Ų4360.3 Ų60.330%0.30132%0.322SS..  trans-65.4163.717775.10000111.8A38 S41 L45 G46 K47A38-S43 WeakPolarHBondContact CB-OG 3.34Å; A38-S43 PolarHBondContact O-N 3.01Å; A38-S43 PolarHBondContact O-OG 2.78Å; S41-S43 VanDerWaalsContact C-N 3.28Å; S41-S43 PolarHBondContact O-N 2.88Å; S43-L45 VanDerWaalsContact C-N 3.33Å; S43-L45 PolarHBondContact O-N 3.11Å; S43-G46 CarbonylContact O-C 3.58Å; S43-G46 WeakPolarHBondContact O-CA 3.29Å; S43-G46 PolarHBondContact O-N 2.76Å; S43-G46 PolarHBondContact OG-N 3.38Å; S43-G46 VanDerWaalsContact OG-N 3.1Å; S43-K47 WeakPolarHBondContact O-CG 3.45Å; S43-K47 PolarHBondContact O-N 3.17Å
44E96.6Very high95.8Very high124 Ų12461.1 Ų61.158%0.57933%0.326SS*.Hα-helixtrans-59.2-43.4177.2-65.5-52123.300112.2G46 K47 Q48E44-G46 VanDerWaalsContact C-N 3.27Å; E44-G46 PolarHBondContact O-N 3.39Å; E44-K47 PolarHBondContact O-N 2.86Å; E44-K47 IonicContact OE1-NZ 3.27Å; E44-K47 PolarHBondContact OE1-NZ 3.13Å; E44-Q48 WeakPolarHBondContact O-CG 3.35Å; E44-Q48 PolarHBondContact O-N 3.33Å
45L95.9Very high95.7Very high41 Ų4160.8 Ų60.822%0.21533%0.331CS..Hα-helixtrans-58.1-42.1171.4176.664000111.3L35 A38 S43 Q48 A49 L63 L67L35-L45 HydrophobicContact CD2-CD1 4.11Å; L35-L45 HydrophobicContact CD2-CD2 4.26Å; L35-L45 HydrophobicContact CD2-CG 4.17Å; A38-L45 HydrophobicContact CB-CB 4.5Å; A38-L45 HydrophobicContact CB-CD2 4.28Å; A38-L45 HydrophobicContact CB-CG 4.34Å; S43-L45 VanDerWaalsContact C-N 3.33Å; S43-L45 PolarHBondContact O-N 3.11Å; L45-Q48 PolarHBondContact O-N 2.69Å; L45-A49 VanDerWaalsContact O-CB 3.27Å; L45-A49 WeakPolarHBondContact O-CB 3.36Å; L45-A49 PolarHBondContact O-N 3.45Å; L45-L63 HydrophobicContact CD1-CB 4.3Å; L45-L63 HydrophobicContact CD1-CD1 4.4Å; L45-L63 HydrophobicContact CD1-CD2 4.31Å; L45-L67 HydrophobicContact CD2-CD1 3.78Å; L45-L67 HydrophobicContact CD2-CD2 4.25Å; L45-L67 HydrophobicContact CD2-CG 4.47Å
46G96.4Very high95.5Very high2 Ų260.6 Ų60.62%0.02133%0.331CS..Hα-helixtrans-60.1-45.6176.300000112.8A38 V39 S43 E44 Q48 A49 K50A38-G46 VanDerWaalsContact C-CA 3.42Å; A38-G46 WeakPolarHBondContact O-CA 3.34Å; V39-G46 WeakPolarHBondContact CG2-O 3.32Å; S43-G46 CarbonylContact O-C 3.58Å; S43-G46 WeakPolarHBondContact O-CA 3.29Å; S43-G46 PolarHBondContact O-N 2.76Å; S43-G46 PolarHBondContact OG-N 3.38Å; S43-G46 VanDerWaalsContact OG-N 3.1Å; E44-G46 VanDerWaalsContact C-N 3.27Å; E44-G46 PolarHBondContact O-N 3.39Å; G46-Q48 PolarHBondContact O-N 3.32Å; G46-A49 PolarHBondContact O-N 3.32Å; G46-K50 WeakPolarHBondContact O-CB 3.19Å; G46-K50 PolarHBondContact O-N 2.71Å
47K97.3Very high95.5Very high124 Ų12464 Ų6454%0.53935%0.348SS..Hα-helixtrans-61.6-42.5177.3-67.7171.8-1721680111.8G42 S43 E44G42-K47 WeakPolarHBondContact O-CE 3.48Å; S43-K47 WeakPolarHBondContact O-CG 3.45Å; S43-K47 PolarHBondContact O-N 3.17Å; E44-K47 PolarHBondContact O-N 2.86Å; E44-K47 IonicContact OE1-NZ 3.27Å; E44-K47 PolarHBondContact OE1-NZ 3.13Å
48Q96.2Very high95.5Very high107 Ų10763 Ų6350%0.533%0.334SS..Hα-helixtrans-66.9-38.1177.3-69.3175.7-14.600112.5E44 L45 G46 I52 L63E44-Q48 WeakPolarHBondContact O-CG 3.35Å; E44-Q48 PolarHBondContact O-N 3.33Å; L45-Q48 PolarHBondContact O-N 2.69Å; G46-Q48 PolarHBondContact O-N 3.32Å; Q48-I52 WeakPolarHBondContact O-CD1 3.22Å; Q48-L63 HydrophobicContact CB-CD1 4.42Å
49A96.5Very high95.5Very high0 Ų062.9 Ų62.90%033%0.332CS..Hα-helixtrans-81.5-30.4-176.300000113.7L35 L45 G46 D51 I52 M53 V59L35-A49 HydrophobicContact CD2-CB 3.94Å; L45-A49 VanDerWaalsContact O-CB 3.27Å; L45-A49 WeakPolarHBondContact O-CB 3.36Å; L45-A49 PolarHBondContact O-N 3.45Å; G46-A49 PolarHBondContact O-N 3.32Å; A49-D51 PolarHBondContact O-N 2.9Å; A49-I52 PolarHBondContact O-N 3.28Å; A49-M53 HydrophobicContact CB-CG 4.42Å; A49-M53 HydrophobicContact CB-SD 3.96Å; A49-M53 WeakPolarHBondContact O-CB 3.35Å; A49-M53 VanDerWaalsContact O-CG 3.25Å; A49-M53 WeakPolarHBondContact O-CG 3.25Å; A49-M53 PolarHBondContact O-N 3.24Å; A49-V59 HydrophobicContact CB-CG2 3.83Å
50K96.1Very high95.6Very high70 Ų7064.2 Ų64.230%0.30434%0.341SS..Hα-helixtrans-50.9-59.6-166.8-175.2-164.4159.3-570113.1V39 G46 I52 M53 D54V39-K50 HydrophobicContact CG1-CB 4.07Å; V39-K50 HydrophobicContact CG1-CD 4.37Å; V39-K50 HydrophobicContact CG1-CG 3.76Å; V39-K50 HydrophobicContact CG2-CB 3.98Å; V39-K50 HydrophobicContact CG2-CG 4.46Å; G46-K50 WeakPolarHBondContact O-CB 3.19Å; G46-K50 PolarHBondContact O-N 2.71Å; K50-I52 VanDerWaalsContact C-N 3.33Å; K50-I52 PolarHBondContact O-N 3.42Å; K50-M53 PolarHBondContact O-N 3.26Å; K50-D54 IonicContact NZ-OD2 3.31Å; K50-D54 PolarHBondContact NZ-OD2 2.97Å; K50-D54 WeakPolarHBondContact O-CB 3.45Å; K50-D54 VanDerWaalsContact O-CG 3.29Å; K50-D54 PolarHBondContact O-N 3.36Å
51D95.2Very high95.7Very high109 Ų10958 Ų5858%0.58332%0.315SS*.Hα-helixtrans-73.3-28.8-172.6-64.6-19.3000112.1A49 A55A49-D51 PolarHBondContact O-N 2.9Å; D51-A55 VanDerWaalsContact O-CB 3.29Å; D51-A55 WeakPolarHBondContact O-CB 3.44Å; D51-A55 PolarHBondContact O-N 3.45Å
52I95.9Very high95.8Very high52 Ų5261.1 Ų61.127%0.26732%0.32SS..Hα-helixtrans-63.5-46.8173.2-59.6176.2000110Q48 A49 K50 A55 G56 K57 L58 V59Q48-I52 WeakPolarHBondContact O-CD1 3.22Å; A49-I52 PolarHBondContact O-N 3.28Å; K50-I52 VanDerWaalsContact C-N 3.33Å; K50-I52 PolarHBondContact O-N 3.42Å; I52-A55 PolarHBondContact O-N 3.09Å; I52-G56 PolarHBondContact O-N 2.74Å; I52-K57 HydrophobicContact CG2-CB 3.76Å; I52-K57 PolarHBondContact O-N 2.91Å; I52-L58 VanDerWaalsContact CG2-O 3.29Å; I52-L58 WeakPolarHBondContact CG2-O 3.34Å; I52-V59 HydrophobicContact CG2-CG2 4.29Å
53M94.3Very high95.8Very high24 Ų2461.6 Ų61.612%0.11831%0.313CS..Hα-helixtrans-68.6-43.2179.4-67.9178.574.900112.3L35 R36 V39 A49 K50 A55 G56 V59L35-M53 HydrophobicContact CB-CE 3.81Å; L35-M53 HydrophobicContact CB-SD 3.53Å; L35-M53 VanDerWaalsContact CB-SD 3.53Å; L35-M53 HydrophobicContact CD1-SD 4.3Å; L35-M53 HydrophobicContact CG-SD 4.46Å; R36-M53 HydrophobicContact CG-CE 3.68Å; V39-M53 HydrophobicContact CG2-SD 4.35Å; A49-M53 HydrophobicContact CB-CG 4.42Å; A49-M53 HydrophobicContact CB-SD 3.96Å; A49-M53 WeakPolarHBondContact O-CB 3.35Å; A49-M53 VanDerWaalsContact O-CG 3.25Å; A49-M53 WeakPolarHBondContact O-CG 3.25Å; A49-M53 PolarHBondContact O-N 3.24Å; K50-M53 PolarHBondContact O-N 3.26Å; M53-A55 PolarHBondContact O-N 3.22Å; M53-G56 PolarHBondContact O-N 3.11Å; M53-V59 HydrophobicContact CG-CG2 3.99Å
54D93.3Very high95.8Very high56 Ų5659.9 Ų59.930%0.29930%0.301SS..Hα-helixtrans-60.6-32.3176.6-72.9-18000110.8K50 G56K50-D54 IonicContact NZ-OD2 3.31Å; K50-D54 PolarHBondContact NZ-OD2 2.97Å; K50-D54 WeakPolarHBondContact O-CB 3.45Å; K50-D54 VanDerWaalsContact O-CG 3.29Å; K50-D54 PolarHBondContact O-N 3.36Å; D54-G56 VanDerWaalsContact C-N 3.28Å; D54-G56 PolarHBondContact O-N 2.9Å
55A93.3Very high95.9Very high38 Ų3855.2 Ų55.231%0.31428%0.28SS..THydrogen-bonded Turntrans-78.8-2.3174.100000114.7D51 I52 M53 K57D51-A55 VanDerWaalsContact O-CB 3.29Å; D51-A55 WeakPolarHBondContact O-CB 3.44Å; D51-A55 PolarHBondContact O-N 3.45Å; I52-A55 PolarHBondContact O-N 3.09Å; M53-A55 PolarHBondContact O-N 3.22Å; A55-K57 VanDerWaalsContact C-N 3.33Å; A55-K57 HydrophobicContact CB-CG 4.47Å
56G92.2Very high95.9Very high6 Ų655.9 Ų55.96%0.06229%0.292CS..THydrogen-bonded Turntrans76.714.3179.900000114.9I52 M53 D54 R167I52-G56 PolarHBondContact O-N 2.74Å; M53-G56 PolarHBondContact O-N 3.11Å; D54-G56 VanDerWaalsContact C-N 3.28Å; D54-G56 PolarHBondContact O-N 2.9Å; G56-R167 WeakPolarHBondContact O-CG 3.37Å
57K95.1Very high95.9Very high129 Ų12956.9 Ų56.956%0.56130%0.296SS*.PPolyproline II helixtrans-92.7161.2-179.3-65.9-175.3178.1-176.20112I52 A55I52-K57 HydrophobicContact CG2-CB 3.76Å; I52-K57 PolarHBondContact O-N 2.91Å; A55-K57 VanDerWaalsContact C-N 3.33Å; A55-K57 HydrophobicContact CB-CG 4.47Å
58L95.1Very high95.9Very high37 Ų3751.1 Ų51.119%0.19427%0.271CS..PPolyproline II helixtrans-74.8136.6170.2-60.3-176.9000110.9I52 R88 T89 M174I52-L58 VanDerWaalsContact CG2-O 3.29Å; I52-L58 WeakPolarHBondContact CG2-O 3.34Å; L58-R88 HydrophobicContact CD1-CB 4Å; L58-R88 HydrophobicContact CD2-CB 4.39Å; L58-R88 VanDerWaalsContact CD2-CD 3.44Å; L58-T89 HydrophobicContact CD1-CG2 3.88Å; L58-M174 HydrophobicContact CD1-CB 4.15Å
59V96.5Very high95.9Very high7 Ų751.3 Ų51.34%0.04227%0.271CS..PPolyproline II helixtrans-65.7148.9163.6179.90000108.3L35 A49 I52 M53 L63 V64L35-V59 HydrophobicContact CD1-CB 4.2Å; L35-V59 HydrophobicContact CD1-CG2 3.83Å; L35-V59 HydrophobicContact CD2-CG1 4.48Å; L35-V59 HydrophobicContact CD2-CG2 4.38Å; A49-V59 HydrophobicContact CB-CG2 3.83Å; I52-V59 HydrophobicContact CG2-CG2 4.29Å; M53-V59 HydrophobicContact CG-CG2 3.99Å; V59-L63 HydrophobicContact CG1-CB 3.94Å; V59-L63 HydrophobicContact CG1-CD1 3.91Å; V59-V64 HydrophobicContact CB-CG2 3.86Å; V59-V64 HydrophobicContact CG1-CG2 4.04Å
60T96.8Very high95.9Very high75 Ų7557.8 Ų57.846%0.4630%0.301SS..PPolyproline II helixtrans-56.4144.7-173.760.20000112.4E62 L63 V64T60-E62 PolarHBondContact O-N 3.44Å; T60-L63 PolarHBondContact O-N 2.92Å; T60-L63 WeakPolarHBondContact OG1-CG 3.47Å; T60-V64 WeakPolarHBondContact O-CG2 3.46Å; T60-V64 PolarHBondContact O-N 2.73Å; T60-V64 VanDerWaalsContact O-N 3.1Å
61D97.7Very high95.9Very high44 Ų4456.3 Ų56.324%0.23529%0.293CS..Hα-helixtrans-54.1-42.7-179.5-70.3-26.3000111.7L63 V64 I65 T89 P91 Q92D61-L63 PolarHBondContact O-N 3.1Å; D61-V64 PolarHBondContact O-N 3.04Å; D61-I65 HydrophobicContact CB-CD1 4.08Å; D61-I65 VanDerWaalsContact O-CB 3.22Å; D61-I65 WeakPolarHBondContact O-CB 3.4Å; D61-I65 VanDerWaalsContact O-CD1 3.31Å; D61-I65 WeakPolarHBondContact O-CD1 3.22Å; D61-I65 WeakPolarHBondContact O-CG1 3.42Å; D61-I65 PolarHBondContact O-N 2.85Å; D61-T89 VanDerWaalsContact CG-OG1 3.25Å; D61-T89 WeakPolarHBondContact OD1-CG2 3.45Å; D61-T89 PolarHBondContact OD1-OG1 3.37Å; D61-T89 PolarHBondContact OD2-OG1 2.86Å; D61-P91 WeakPolarHBondContact OD2-CB 3.19Å; D61-Q92 HydrophobicContact CB-CG 4.22Å; D61-Q92 WeakPolarHBondContact OD1-CG 3.26Å; D61-Q92 PolarHBondContact OD1-NE2 3.35Å
62E97.1Very high96Very high158 Ų15852.5 Ų52.574%0.73827%0.273SS*.Hα-helixtrans-54.1-51.8177.9-176.2-177176.700112.7T60 A66T60-E62 PolarHBondContact O-N 3.44Å; E62-A66 WeakPolarHBondContact O-CB 3.47Å; E62-A66 PolarHBondContact O-N 2.73Å
63L96.5Very high96Very high47 Ų4754.2 Ų54.225%0.24629%0.294CS..Hα-helixtrans-66.4-41.9-178.7-71.3176.9000111.4L45 Q48 V59 T60 D61 L67L45-L63 HydrophobicContact CD1-CB 4.3Å; L45-L63 HydrophobicContact CD1-CD1 4.4Å; L45-L63 HydrophobicContact CD1-CD2 4.31Å; Q48-L63 HydrophobicContact CB-CD1 4.42Å; V59-L63 HydrophobicContact CG1-CB 3.94Å; V59-L63 HydrophobicContact CG1-CD1 3.91Å; T60-L63 PolarHBondContact O-N 2.92Å; T60-L63 WeakPolarHBondContact OG1-CG 3.47Å; D61-L63 PolarHBondContact O-N 3.1Å; L63-L67 VanDerWaalsContact O-CB 3.31Å; L63-L67 WeakPolarHBondContact O-CB 3.5Å; L63-L67 PolarHBondContact O-N 3.48Å
64V97.8Very high96.1Very high7 Ų757.4 Ų57.44%0.04231%0.309CS..Hα-helixtrans-70.4-40.9-178.6-178.30000111.1T31 V59 T60 D61 L67 V68 F86T31-V64 HydrophobicContact CG2-CG1 3.81Å; V59-V64 HydrophobicContact CB-CG2 3.86Å; V59-V64 HydrophobicContact CG1-CG2 4.04Å; T60-V64 WeakPolarHBondContact O-CG2 3.46Å; T60-V64 PolarHBondContact O-N 2.73Å; T60-V64 VanDerWaalsContact O-N 3.1Å; D61-V64 PolarHBondContact O-N 3.04Å; V64-L67 PolarHBondContact O-N 3.29Å; V64-V68 HydrophobicContact CG1-CG2 4.45Å; V64-V68 WeakPolarHBondContact O-CG2 3.43Å; V64-V68 PolarHBondContact O-N 2.76Å; V64-F86 HydrophobicContact CG1-CD2 3.54Å; V64-F86 HydrophobicContact CG1-CE2 3.86Å
65I97.9Very high96.3Very high26 Ų2661 Ų6113%0.13332%0.324CS..Hα-helixtrans-62.6-45.7175.8-70.3162.1000110.1D61 L67 V68 K69 F86 Q92 A95D61-I65 HydrophobicContact CB-CD1 4.08Å; D61-I65 VanDerWaalsContact O-CB 3.22Å; D61-I65 WeakPolarHBondContact O-CB 3.4Å; D61-I65 VanDerWaalsContact O-CD1 3.31Å; D61-I65 WeakPolarHBondContact O-CD1 3.22Å; D61-I65 WeakPolarHBondContact O-CG1 3.42Å; D61-I65 PolarHBondContact O-N 2.85Å; I65-L67 PolarHBondContact O-N 2.87Å; I65-V68 PolarHBondContact O-N 3.44Å; I65-K69 HydrophobicContact CG2-CD 3.91Å; I65-K69 HydrophobicContact CG2-CG 4.28Å; I65-K69 WeakPolarHBondContact O-CB 3.3Å; I65-K69 VanDerWaalsContact O-CG 3.31Å; I65-K69 WeakPolarHBondContact O-CG 3.47Å; I65-K69 PolarHBondContact O-N 2.91Å; I65-F86 HydrophobicContact CG1-CE2 4.12Å; I65-F86 HydrophobicContact CG1-CZ 4.17Å; I65-Q92 HydrophobicContact CD1-CG 4.32Å; I65-Q92 HydrophobicContact CG1-CG 4.11Å; I65-A95 HydrophobicContact CD1-CB 3.57Å; I65-A95 HydrophobicContact CG1-CB 3.99Å; I65-A95 HydrophobicContact CG2-CB 4.12Å
66A96.1Very high96.4Very high56 Ų5663 Ų6346%0.46333%0.329SS..Hα-helixtrans-59.8-47.1177.300000111.6E62 V68 K69 E70E62-A66 WeakPolarHBondContact O-CB 3.47Å; E62-A66 PolarHBondContact O-N 2.73Å; A66-V68 PolarHBondContact O-N 3.12Å; A66-K69 PolarHBondContact O-N 3.18Å; A66-E70 PolarHBondContact O-N 3.15Å
67L96.9Very high96.7Very high23 Ų2362.9 Ų62.912%0.1233%0.328CS..Hα-helixtrans-58.3-44.4177.2-179.366.3000112.5M34 L35 L45 L63 V64 I65 R71M34-L67 HydrophobicContact CB-CD2 3.99Å; M34-L67 HydrophobicContact CE-CD1 3.61Å; M34-L67 HydrophobicContact CE-CD2 4.15Å; M34-L67 HydrophobicContact CE-CG 3.58Å; L35-L67 HydrophobicContact CD2-CD2 4.01Å; L35-L67 HydrophobicContact CG-CD2 4.05Å; L45-L67 HydrophobicContact CD2-CD1 3.78Å; L45-L67 HydrophobicContact CD2-CD2 4.25Å; L45-L67 HydrophobicContact CD2-CG 4.47Å; L63-L67 VanDerWaalsContact O-CB 3.31Å; L63-L67 WeakPolarHBondContact O-CB 3.5Å; L63-L67 PolarHBondContact O-N 3.48Å; V64-L67 PolarHBondContact O-N 3.29Å; I65-L67 PolarHBondContact O-N 2.87Å; L67-R71 WeakPolarHBondContact O-CB 3.36Å; L67-R71 PolarHBondContact O-N 3.49Å; L67-R71 VanDerWaalsContact O-N 3.13Å
68V97.5Very high96.6Very high3 Ų364.6 Ų64.62%0.01833%0.331CS..Hα-helixtrans-71.4-40.4179.7172.20000111.4I29 T31 V64 I65 A66 E70 R71 I72 L83 F86I29-V68 HydrophobicContact CG2-CG2 4.43Å; T31-V68 HydrophobicContact CG2-CG2 3.42Å; T31-V68 VanDerWaalsContact CG2-CG2 3.42Å; V64-V68 HydrophobicContact CG1-CG2 4.45Å; V64-V68 WeakPolarHBondContact O-CG2 3.43Å; V64-V68 PolarHBondContact O-N 2.76Å; I65-V68 PolarHBondContact O-N 3.44Å; A66-V68 PolarHBondContact O-N 3.12Å; V68-E70 VanDerWaalsContact C-N 3.33Å; V68-E70 PolarHBondContact O-N 3.11Å; V68-R71 PolarHBondContact O-N 3.3Å; V68-I72 HydrophobicContact CG1-CD1 3.44Å; V68-I72 VanDerWaalsContact CG1-CD1 3.44Å; V68-I72 HydrophobicContact CG1-CG1 4.04Å; V68-I72 WeakPolarHBondContact O-CB 3.27Å; V68-I72 WeakPolarHBondContact O-CG1 3.37Å; V68-I72 PolarHBondContact O-N 3.48Å; V68-L83 HydrophobicContact CG1-CD2 4.27Å; V68-F86 HydrophobicContact CB-CD1 4.38Å; V68-F86 HydrophobicContact CB-CE1 4.2Å; V68-F86 HydrophobicContact CB-CE2 4.45Å; V68-F86 HydrophobicContact CB-CZ 4.24Å; V68-F86 HydrophobicContact CG1-CD1 3.86Å; V68-F86 HydrophobicContact CG1-CE1 3.71Å; V68-F86 HydrophobicContact CG1-CG 4.48Å; V68-F86 HydrophobicContact CG1-CZ 4.22Å; V68-F86 HydrophobicContact CG2-CB 4.31Å; V68-F86 HydrophobicContact CG2-CD1 4.03Å; V68-F86 HydrophobicContact CG2-CD2 3.87Å; V68-F86 HydrophobicContact CG2-CE1 4.28Å; V68-F86 HydrophobicContact CG2-CE2 4.11Å; V68-F86 HydrophobicContact CG2-CG 3.82Å; V68-F86 HydrophobicContact CG2-CZ 4.32Å
69K96.2Very high96.5Very high111 Ų11169.8 Ų69.848%0.48336%0.359SS..Hα-helixtrans-58.4-45.4175.3-79.3-179.9176.3179.50111.5I65 A66 A73I65-K69 HydrophobicContact CG2-CD 3.91Å; I65-K69 HydrophobicContact CG2-CG 4.28Å; I65-K69 WeakPolarHBondContact O-CB 3.3Å; I65-K69 VanDerWaalsContact O-CG 3.31Å; I65-K69 WeakPolarHBondContact O-CG 3.47Å; I65-K69 PolarHBondContact O-N 2.91Å; A66-K69 PolarHBondContact O-N 3.18Å; K69-A73 PolarHBondContact O-N 3.44Å
70E95.9Very high96.5Very high136 Ų13669.5 Ų69.564%0.63636%0.357SS*.Hα-helixtrans-60.5-45.2175.6-174.8-176.3161.700111.4A66 V68 A73A66-E70 PolarHBondContact O-N 3.15Å; V68-E70 VanDerWaalsContact C-N 3.33Å; V68-E70 PolarHBondContact O-N 3.11Å; E70-A73 PolarHBondContact O-N 2.95Å
71R96.9Very high96.6Very high38 Ų3866.1 Ų66.114%0.14334%0.336CS..Hα-helixtrans-68.8-41-176.9179.459.9-172.396.8-7.6113.5I29 M34 L67 V68 A73 Q74 D76 C77I29-R71 HydrophobicContact CB-CG 4.38Å; I29-R71 HydrophobicContact CD1-CG 3.86Å; I29-R71 HydrophobicContact CG1-CG 3.77Å; I29-R71 HydrophobicContact CG2-CB 4.41Å; I29-R71 HydrophobicContact CG2-CG 3.92Å; M34-R71 HydrophobicContact CE-CB 3.6Å; M34-R71 HydrophobicContact CE-CG 3.84Å; M34-R71 HydrophobicContact SD-CG 4.27Å; L67-R71 WeakPolarHBondContact O-CB 3.36Å; L67-R71 PolarHBondContact O-N 3.49Å; L67-R71 VanDerWaalsContact O-N 3.13Å; V68-R71 PolarHBondContact O-N 3.3Å; R71-A73 PolarHBondContact O-N 2.94Å; R71-Q74 WeakPolarHBondContact O-CB 3.1Å; R71-Q74 PolarHBondContact O-N 2.83Å; R71-D76 IonicContact CZ-OD1 3.9Å; R71-D76 IonicContact CZ-OD2 2.78Å; R71-D76 IonicContact NH1-OD1 3.55Å; R71-D76 PolarHBondContact NH1-OD1 3.01Å; R71-D76 IonicContact NH1-OD2 2.71Å; R71-D76 IonicContact NH2-OD1 3.68Å; R71-D76 PolarHBondContact NH2-OD1 2.92Å; R71-D76 IonicContact NH2-OD2 3.37Å; R71-D76 PolarHBondContact NH2-OD2 3.14Å; R71-C77 PolarHBondContact NH1-SG 2.88Å
72I96.6Very high96.6Very high30 Ų3064 Ų6415%0.15433%0.325CS..Hα-helixtrans-66.5-25.6179.1-70.8174000111.5I29 V68 Q74 C77 F81 L83 I101I29-I72 HydrophobicContact CD1-CB 4.48Å; I29-I72 HydrophobicContact CD1-CD1 4.34Å; I29-I72 HydrophobicContact CD1-CG1 3.39Å; V68-I72 HydrophobicContact CG1-CD1 3.44Å; V68-I72 VanDerWaalsContact CG1-CD1 3.44Å; V68-I72 HydrophobicContact CG1-CG1 4.04Å; V68-I72 WeakPolarHBondContact O-CB 3.27Å; V68-I72 WeakPolarHBondContact O-CG1 3.37Å; V68-I72 PolarHBondContact O-N 3.48Å; I72-Q74 PolarHBondContact O-N 3.24Å; I72-C77 VanDerWaalsContact O-CB 3.28Å; I72-C77 WeakPolarHBondContact O-CB 3.45Å; I72-F81 HydrophobicContact CD1-CD2 4.47Å; I72-F81 HydrophobicContact CD1-CE1 4.31Å; I72-F81 HydrophobicContact CD1-CE2 3.79Å; I72-F81 HydrophobicContact CD1-CZ 3.69Å; I72-F81 HydrophobicContact CG1-CD1 4.45Å; I72-F81 HydrophobicContact CG1-CD2 4.45Å; I72-F81 HydrophobicContact CG1-CE1 4.17Å; I72-F81 HydrophobicContact CG1-CE2 4.19Å; I72-F81 HydrophobicContact CG1-CZ 4.03Å; I72-F81 HydrophobicContact CG2-CD1 4.32Å; I72-F81 HydrophobicContact CG2-CE1 3.64Å; I72-F81 HydrophobicContact CG2-CZ 3.98Å; I72-L83 HydrophobicContact CD1-CD2 4.26Å; I72-I101 HydrophobicContact CD1-CD1 3.88Å
73A95.6Very high96.7Very high87 Ų8756.5 Ų56.572%0.71929%0.29SS*.THydrogen-bonded Turntrans-73.2-9.1178.200000114K69 E70 R71K69-A73 PolarHBondContact O-N 3.44Å; E70-A73 PolarHBondContact O-N 2.95Å; R71-A73 PolarHBondContact O-N 2.94Å
74Q97.4Very high96.7Very high91 Ų9155.1 Ų55.143%0.42528%0.282SS..SBendtrans-73.5152178.6-61.5-173.6-200112.1R71 I72 D76 C77R71-Q74 WeakPolarHBondContact O-CB 3.1Å; R71-Q74 PolarHBondContact O-N 2.83Å; I72-Q74 PolarHBondContact O-N 3.24Å; Q74-D76 VanDerWaalsContact C-N 3.27Å; Q74-D76 PolarHBondContact O-N 2.76Å; Q74-C77 WeakPolarHBondContact O-CB 3.32Å; Q74-C77 PolarHBondContact O-N 2.94Å
75E97Very high96.5Very high133 Ų13355 Ų5562%0.62128%0.283SS*.G310 helixtrans-59.2-35.2-171.1-174.764.8-160.200113.2C77 R78E75-C77 PolarHBondContact O-N 3.14Å; E75-R78 WeakPolarHBondContact O-CB 3.47Å; E75-R78 WeakPolarHBondContact O-CG 3.45Å; E75-R78 PolarHBondContact O-N 3.09Å; E75-R78 VanDerWaalsContact OE1-CD 3.24Å; E75-R78 WeakPolarHBondContact OE1-CD 3.29Å; E75-R78 IonicContact OE1-CZ 3.38Å; E75-R78 IonicContact OE1-NE 3.62Å; E75-R78 IonicContact OE1-NH1 2.69Å; E75-R78 PolarHBondContact OE1-NH1 2.71Å; E75-R78 WeakPolarHBondContact OE2-CD 3.25Å; E75-R78 IonicContact OE2-CZ 3.75Å; E75-R78 IonicContact OE2-NE 3.83Å; E75-R78 IonicContact OE2-NH1 2.88Å; E75-R78 PolarHBondContact OE2-NH1 3.18Å
76D96.6Very high96.5Very high78 Ų7854 Ų5442%0.41728%0.278SS..G310 helixtrans-69.6-17.4-179.471.5-34000113.6P27 R71 Q74P27-D76 WeakPolarHBondContact CB-OD2 3.36Å; P27-D76 WeakPolarHBondContact CD-O 3.49Å; P27-D76 WeakPolarHBondContact CG-O 3.42Å; R71-D76 IonicContact CZ-OD1 3.9Å; R71-D76 IonicContact CZ-OD2 2.78Å; R71-D76 IonicContact NH1-OD1 3.55Å; R71-D76 PolarHBondContact NH1-OD1 3.01Å; R71-D76 IonicContact NH1-OD2 2.71Å; R71-D76 IonicContact NH2-OD1 3.68Å; R71-D76 PolarHBondContact NH2-OD1 2.92Å; R71-D76 IonicContact NH2-OD2 3.37Å; R71-D76 PolarHBondContact NH2-OD2 3.14Å; Q74-D76 VanDerWaalsContact C-N 3.27Å; Q74-D76 PolarHBondContact O-N 2.76Å
77C97.2Very high96.6Very high4 Ų451.5 Ų51.53%0.02726%0.257CS..G310 helixtrans-85.7-7.8175.9-75.70000114.1R71 I72 Q74 E75 N79 G80 F81R71-C77 PolarHBondContact NH1-SG 2.88Å; I72-C77 VanDerWaalsContact O-CB 3.28Å; I72-C77 WeakPolarHBondContact O-CB 3.45Å; Q74-C77 WeakPolarHBondContact O-CB 3.32Å; Q74-C77 PolarHBondContact O-N 2.94Å; E75-C77 PolarHBondContact O-N 3.14Å; C77-N79 VanDerWaalsContact C-N 3.3Å; C77-N79 PolarHBondContact O-N 2.88Å; C77-G80 CarbonylContact C-O 3.48Å; C77-G80 WeakPolarHBondContact CA-O 3.43Å; C77-G80 CarbonylContact O-C 3.58Å; C77-G80 PolarHBondContact O-N 2.62Å; C77-G80 VanDerWaalsContact O-N 3.1Å; C77-F81 HydrophobicContact CB-CB 4.48Å; C77-F81 HydrophobicContact CB-CD1 3.94Å
78R93.6Very high96.7Very high166 Ų16653.7 Ų53.763%0.62626%0.264SS*.THydrogen-bonded Turntrans-61.1-37.4-172.7-74.6176.365.1172.7-4.5113.6E75 G80E75-R78 WeakPolarHBondContact O-CB 3.47Å; E75-R78 WeakPolarHBondContact O-CG 3.45Å; E75-R78 PolarHBondContact O-N 3.09Å; E75-R78 VanDerWaalsContact OE1-CD 3.24Å; E75-R78 WeakPolarHBondContact OE1-CD 3.29Å; E75-R78 IonicContact OE1-CZ 3.38Å; E75-R78 IonicContact OE1-NE 3.62Å; E75-R78 IonicContact OE1-NH1 2.69Å; E75-R78 PolarHBondContact OE1-NH1 2.71Å; E75-R78 WeakPolarHBondContact OE2-CD 3.25Å; E75-R78 IonicContact OE2-CZ 3.75Å; E75-R78 IonicContact OE2-NE 3.83Å; E75-R78 IonicContact OE2-NH1 2.88Å; E75-R78 PolarHBondContact OE2-NH1 3.18Å; R78-G80 VanDerWaalsContact C-N 3.32Å
79N92.9Very high96.7Very high146 Ų14654.1 Ų54.178%0.78127%0.266SS*.THydrogen-bonded Turntrans-87-5.9-178.8-65.3-29.3000113M1 C77M1-N79 PolarHBondContact N-O 3.28Å; C77-N79 VanDerWaalsContact C-N 3.3Å; C77-N79 PolarHBondContact O-N 2.88Å
80G96.9Very high96.9Very high1 Ų151.6 Ų51.61%0.0126%0.257CS..  trans144.2169.9-174.300000112.4M1 P27 C77 R78M1-G80 CarbonylContact O-C 3.45Å; M1-G80 WeakPolarHBondContact O-CA 3.24Å; P27-G80 WeakPolarHBondContact CD-O 3.45Å; C77-G80 CarbonylContact C-O 3.48Å; C77-G80 WeakPolarHBondContact CA-O 3.43Å; C77-G80 CarbonylContact O-C 3.58Å; C77-G80 PolarHBondContact O-N 2.62Å; C77-G80 VanDerWaalsContact O-N 3.1Å; R78-G80 VanDerWaalsContact C-N 3.32Å
81F98.2Very high97Very high3 Ų348.4 Ų48.41%0.01325%0.248CC..EExtended strand (participates in β ladder)trans-166159.9175.950.1-96.3000109.4M1 R2 I3 P27 I29 I72 C77 L83 I101M1-F81 PolarHBondContact O-N 2.88Å; R2-F81 WeakPolarHBondContact CA-O 3.49Å; R2-F81 HydrophobicContact CB-CE2 4.35Å; R2-F81 HydrophobicContact CB-CZ 4.34Å; R2-F81 HydrophobicContact CG-CD1 4.18Å; R2-F81 HydrophobicContact CG-CE1 3.77Å; R2-F81 HydrophobicContact CG-CE2 4.21Å; R2-F81 HydrophobicContact CG-CZ 3.79Å; I3-F81 PolarHBondContact N-O 2.81Å; P27-F81 HydrophobicContact CG-CB 4.25Å; P27-F81 CarbonylContact O-C 3.02Å; P27-F81 WeakPolarHBondContact O-CA 3.3Å; I29-F81 HydrophobicContact CD1-CB 3.91Å; I29-F81 HydrophobicContact CD1-CD2 4.02Å; I29-F81 HydrophobicContact CD1-CG 3.96Å; I29-F81 HydrophobicContact CG1-CB 4.3Å; I72-F81 HydrophobicContact CD1-CD2 4.47Å; I72-F81 HydrophobicContact CD1-CE1 4.31Å; I72-F81 HydrophobicContact CD1-CE2 3.79Å; I72-F81 HydrophobicContact CD1-CZ 3.69Å; I72-F81 HydrophobicContact CG1-CD1 4.45Å; I72-F81 HydrophobicContact CG1-CD2 4.45Å; I72-F81 HydrophobicContact CG1-CE1 4.17Å; I72-F81 HydrophobicContact CG1-CE2 4.19Å; I72-F81 HydrophobicContact CG1-CZ 4.03Å; I72-F81 HydrophobicContact CG2-CD1 4.32Å; I72-F81 HydrophobicContact CG2-CE1 3.64Å; I72-F81 HydrophobicContact CG2-CZ 3.98Å; C77-F81 HydrophobicContact CB-CB 4.48Å; C77-F81 HydrophobicContact CB-CD1 3.94Å; F81-L83 HydrophobicContact CD2-CD1 4.45Å; F81-L83 HydrophobicContact CD2-CD2 3.76Å; F81-L83 HydrophobicContact CD2-CG 3.81Å; F81-L83 HydrophobicContact CE2-CD1 3.94Å; F81-L83 HydrophobicContact CE2-CD2 3.83Å; F81-L83 HydrophobicContact CE2-CG 3.8Å; F81-I101 HydrophobicContact CE2-CG2 4.39Å; F81-I101 HydrophobicContact CZ-CG2 3.75Å
82L98Very high97.1Very high0 Ų046.8 Ų46.80%024%0.242CC..EExtended strand (participates in β ladder)trans-113.2120177.2176.172.1000109I3 L5 A17 I20 I26 P27 Q28 I29I3-L82 HydrophobicContact CB-CD1 3.54Å; I3-L82 HydrophobicContact CD1-CD1 4.44Å; I3-L82 HydrophobicContact CG2-CD1 3.51Å; I3-L82 CarbonylContact O-C 3.53Å; L5-L82 HydrophobicContact CD1-CD1 3.88Å; L5-L82 HydrophobicContact CD1-CD2 3.88Å; L5-L82 HydrophobicContact CD1-CG 4.01Å; L5-L82 HydrophobicContact CD2-CD1 3.72Å; L5-L82 HydrophobicContact CG-CD1 3.52Å; L5-L82 HydrophobicContact CG-CD2 4.46Å; L5-L82 HydrophobicContact CG-CG 4.11Å; A17-L82 VanDerWaalsContact CA-CD2 3.47Å; A17-L82 HydrophobicContact CB-CD2 3.44Å; A17-L82 VanDerWaalsContact CB-CD2 3.44Å; I20-L82 HydrophobicContact CB-CD2 4.21Å; I20-L82 HydrophobicContact CD1-CD1 4.31Å; I20-L82 HydrophobicContact CG2-CD1 4.21Å; I20-L82 HydrophobicContact CG2-CD2 4.15Å; I26-L82 HydrophobicContact CD1-CB 4.28Å; P27-L82 PolarHBondContact O-N 3.37Å; Q28-L82 CarbonylContact C-O 3.59Å; Q28-L82 WeakPolarHBondContact CA-O 3.42Å; Q28-L82 HydrophobicContact CB-CD2 4.39Å; Q28-L82 HydrophobicContact CG-CD2 4.4Å; I29-L82 PolarHBondContact N-O 3.44Å
83L98.4Very high97.1Very high1 Ų145.4 Ų45.41%0.00524%0.235CC..EExtended strand (participates in β ladder)trans-91117.3176.5-58.6171000109.7I3 I4 L5 I29 V68 I72 F81 F86 M96I3-L83 PolarHBondContact O-N 3.27Å; I4-L83 HydrophobicContact CD1-CD1 4.45Å; I4-L83 HydrophobicContact CG1-CB 4.3Å; I4-L83 HydrophobicContact CG1-CD1 3.83Å; L5-L83 PolarHBondContact N-O 3.42Å; I29-L83 HydrophobicContact CB-CD2 4Å; I29-L83 HydrophobicContact CD1-CD2 4.07Å; I29-L83 HydrophobicContact CG2-CD2 4.17Å; V68-L83 HydrophobicContact CG1-CD2 4.27Å; I72-L83 HydrophobicContact CD1-CD2 4.26Å; F81-L83 HydrophobicContact CD2-CD1 4.45Å; F81-L83 HydrophobicContact CD2-CD2 3.76Å; F81-L83 HydrophobicContact CD2-CG 3.81Å; F81-L83 HydrophobicContact CE2-CD1 3.94Å; F81-L83 HydrophobicContact CE2-CD2 3.83Å; F81-L83 HydrophobicContact CE2-CG 3.8Å; L83-F86 WeakPolarHBondContact CB-O 3.36Å; L83-F86 HydrophobicContact CD1-CD1 4.15Å; L83-F86 HydrophobicContact CD2-CD1 4.34Å; L83-M96 HydrophobicContact CD1-CE 3.3Å; L83-M96 HydrophobicContact CD1-SD 3.81Å
84D96.5Very high97.3Very high17 Ų1744.1 Ų44.19%0.09122%0.217CC..EExtended strand (participates in β ladder)trans-114.4117174.2-17710.7000110.2L5 K13 Q28 I29 S30 T31 F86L5-D84 HydrophobicContact CD1-CB 4.29Å; K13-D84 WeakPolarHBondContact CE-OD1 3.31Å; Q28-D84 HydrophobicContact CG-CB 4.2Å; Q28-D84 PolarHBondContact NE2-OD2 3.14Å; I29-D84 PolarHBondContact O-N 2.77Å; S30-D84 WeakPolarHBondContact CA-O 3.32Å; T31-D84 PolarHBondContact N-O 3.25Å; D84-F86 VanDerWaalsContact C-N 3.3Å
85G94.9Very high97.3Very high6 Ų640.3 Ų40.36%0.06220%0.201CC..SBendtrans74.321.6-175.900000113.8T31 R88T31-G85 PolarHBondContact OG1-O 3.48Å; G85-R88 WeakPolarHBondContact O-CG 3.46Å; G85-R88 PolarHBondContact O-NE 3.1Å; G85-R88 VanDerWaalsContact O-NE 3.12Å
86F98.1Very high97.3Very high5 Ų534.2 Ų34.22%0.02217%0.172CC..  trans-147.5137.6166.8-175.2-95.4000109.8T31 V64 I65 V68 L83 D84 Q92 M96T31-F86 HydrophobicContact CG2-CB 3.65Å; T31-F86 HydrophobicContact CG2-CD2 4.3Å; T31-F86 HydrophobicContact CG2-CG 4.25Å; V64-F86 HydrophobicContact CG1-CD2 3.54Å; V64-F86 HydrophobicContact CG1-CE2 3.86Å; I65-F86 HydrophobicContact CG1-CE2 4.12Å; I65-F86 HydrophobicContact CG1-CZ 4.17Å; V68-F86 HydrophobicContact CB-CD1 4.38Å; V68-F86 HydrophobicContact CB-CE1 4.2Å; V68-F86 HydrophobicContact CB-CE2 4.45Å; V68-F86 HydrophobicContact CB-CZ 4.24Å; V68-F86 HydrophobicContact CG1-CD1 3.86Å; V68-F86 HydrophobicContact CG1-CE1 3.71Å; V68-F86 HydrophobicContact CG1-CG 4.48Å; V68-F86 HydrophobicContact CG1-CZ 4.22Å; V68-F86 HydrophobicContact CG2-CB 4.31Å; V68-F86 HydrophobicContact CG2-CD1 4.03Å; V68-F86 HydrophobicContact CG2-CD2 3.87Å; V68-F86 HydrophobicContact CG2-CE1 4.28Å; V68-F86 HydrophobicContact CG2-CE2 4.11Å; V68-F86 HydrophobicContact CG2-CG 3.82Å; V68-F86 HydrophobicContact CG2-CZ 4.32Å; L83-F86 WeakPolarHBondContact CB-O 3.36Å; L83-F86 HydrophobicContact CD1-CD1 4.15Å; L83-F86 HydrophobicContact CD2-CD1 4.34Å; D84-F86 VanDerWaalsContact C-N 3.3Å; F86-Q92 HydrophobicContact CD2-CB 4.27Å; F86-Q92 HydrophobicContact CD2-CG 4.24Å; F86-Q92 HydrophobicContact CE2-CB 3.65Å; F86-Q92 HydrophobicContact CE2-CG 3.64Å; F86-Q92 HydrophobicContact CZ-CB 4Å; F86-Q92 HydrophobicContact CZ-CG 4.39Å; F86-M96 HydrophobicContact CD1-CG 4.47Å; F86-M96 HydrophobicContact CD1-SD 3.89Å; F86-M96 HydrophobicContact CE1-CG 3.52Å; F86-M96 HydrophobicContact CE1-SD 3.51Å; F86-M96 VanDerWaalsContact CE1-SD 3.51Å; F86-M96 HydrophobicContact CZ-CG 4.17Å
87P98.4Very high97.3Very high3 Ų336 Ų362%0.01918%0.176CC..  cis-71.2159.4-1030.6-31.8000111.8I4 Q92 A93 M96 L178 Y182I4-P87 HydrophobicContact CD1-CG 4.3Å; P87-Q92 HydrophobicContact CB-CB 3.47Å; P87-Q92 VanDerWaalsContact CB-CB 3.47Å; P87-A93 HydrophobicContact CB-CB 4.12Å; P87-A93 HydrophobicContact CG-CB 3.9Å; P87-M96 HydrophobicContact CG-SD 4.17Å; P87-L178 HydrophobicContact CB-CD1 4.19Å; P87-L178 HydrophobicContact CG-CD1 4.09Å; P87-L178 HydrophobicContact CG-CD2 4.42Å; P87-L178 WeakPolarHBondContact O-CD1 3.45Å; P87-Y182 HydrophobicContact CG-CE2 3.89Å; P87-Y182 VanDerWaalsContact CG-OH 3.27Å; P87-Y182 WeakPolarHBondContact CG-OH 3.4Å
88R98.1Very high97.2Very high69 Ų6943.7 Ų43.726%0.2621%0.212SC..  trans-122-5172.7-74.7-172.5-175.3-160.21.3113.8L58 G85 M174 T175L58-R88 HydrophobicContact CD1-CB 4Å; L58-R88 HydrophobicContact CD2-CB 4.39Å; L58-R88 VanDerWaalsContact CD2-CD 3.44Å; G85-R88 WeakPolarHBondContact O-CG 3.46Å; G85-R88 PolarHBondContact O-NE 3.1Å; G85-R88 VanDerWaalsContact O-NE 3.12Å; R88-M174 CarbonylContact O-C 3.58Å; R88-T175 WeakPolarHBondContact CB-OG1 3.35Å; R88-T175 HydrophobicContact CG-CG2 4.44Å; R88-T175 WeakPolarHBondContact O-CA 3.39Å; R88-T175 WeakPolarHBondContact O-CB 3.46Å; R88-T175 PolarHBondContact O-N 3Å; R88-T175 PolarHBondContact O-OG1 3.31Å
89T98.5Very high97.3Very high11 Ų1138.2 Ų38.27%0.06720%0.202CC..SBendtrans-139.4157.3178.870.60000108.5L58 D61 Q92 A93 M174L58-T89 HydrophobicContact CD1-CG2 3.88Å; D61-T89 VanDerWaalsContact CG-OG1 3.25Å; D61-T89 WeakPolarHBondContact OD1-CG2 3.45Å; D61-T89 PolarHBondContact OD1-OG1 3.37Å; D61-T89 PolarHBondContact OD2-OG1 2.86Å; T89-Q92 WeakPolarHBondContact O-CB 3.47Å; T89-Q92 PolarHBondContact O-N 3.2Å; T89-Q92 VanDerWaalsContact OG1-CG 3.26Å; T89-Q92 WeakPolarHBondContact OG1-CG 3.26Å; T89-Q92 PolarHBondContact OG1-N 3.45Å; T89-A93 PolarHBondContact O-N 2.87Å; T89-M174 HydrophobicContact CG2-CB 4.28Å
90I98.4Very high97.3Very high58 Ų5833.6 Ų33.630%0.29719%0.189SC..Hα-helixtrans-59.1-44.7175.2-61.4-73.8000111.7Q92 A93 D94 L178 Y181I90-Q92 VanDerWaalsContact C-N 3.26Å; I90-Q92 PolarHBondContact O-N 2.95Å; I90-A93 WeakPolarHBondContact O-CA 3.37Å; I90-A93 WeakPolarHBondContact O-CB 3.29Å; I90-A93 PolarHBondContact O-N 3.32Å; I90-D94 WeakPolarHBondContact CG2-OD2 3.49Å; I90-D94 PolarHBondContact O-N 3.11Å; I90-L178 HydrophobicContact CD1-CD2 3.83Å; I90-Y181 HydrophobicContact CD1-CD2 3.62Å; I90-Y181 HydrophobicContact CD1-CG 4.02Å; I90-Y181 HydrophobicContact CG2-CD2 4.33Å; I90-Y181 HydrophobicContact CG2-CE2 4.33Å
91P98.4Very high97.2Very high70 Ų7034.9 Ų34.946%0.45520%0.195SC..Hα-helixtrans-56.1-36174.5-27.635.4000114.3D61 A95D61-P91 WeakPolarHBondContact OD2-CB 3.19Å; P91-A95 VanDerWaalsContact O-CB 3.29Å; P91-A95 WeakPolarHBondContact O-CB 2.93Å; P91-A95 PolarHBondContact O-N 3.41Å
92Q98.5Very high97.1Very high3 Ų340 Ų401%0.01422%0.223CC..Hα-helixtrans-66.4-40174.4-70.6173.918.900112.2D61 I65 F86 P87 T89 I90 A95 M96D61-Q92 HydrophobicContact CB-CG 4.22Å; D61-Q92 WeakPolarHBondContact OD1-CG 3.26Å; D61-Q92 PolarHBondContact OD1-NE2 3.35Å; I65-Q92 HydrophobicContact CD1-CG 4.32Å; I65-Q92 HydrophobicContact CG1-CG 4.11Å; F86-Q92 HydrophobicContact CD2-CB 4.27Å; F86-Q92 HydrophobicContact CD2-CG 4.24Å; F86-Q92 HydrophobicContact CE2-CB 3.65Å; F86-Q92 HydrophobicContact CE2-CG 3.64Å; F86-Q92 HydrophobicContact CZ-CB 4Å; F86-Q92 HydrophobicContact CZ-CG 4.39Å; P87-Q92 HydrophobicContact CB-CB 3.47Å; P87-Q92 VanDerWaalsContact CB-CB 3.47Å; T89-Q92 WeakPolarHBondContact O-CB 3.47Å; T89-Q92 PolarHBondContact O-N 3.2Å; T89-Q92 VanDerWaalsContact OG1-CG 3.26Å; T89-Q92 WeakPolarHBondContact OG1-CG 3.26Å; T89-Q92 PolarHBondContact OG1-N 3.45Å; I90-Q92 VanDerWaalsContact C-N 3.26Å; I90-Q92 PolarHBondContact O-N 2.95Å; Q92-A95 PolarHBondContact O-N 3.13Å; Q92-M96 WeakPolarHBondContact O-CG 3.21Å; Q92-M96 PolarHBondContact O-N 3.42Å
93A98.4Very high97.1Very high1 Ų140.8 Ų40.81%0.00823%0.227CC..Hα-helixtrans-66.8-42.7176.300000111.7P87 T89 I90 A95 M96 K97 L178 Y181 Y182P87-A93 HydrophobicContact CB-CB 4.12Å; P87-A93 HydrophobicContact CG-CB 3.9Å; T89-A93 PolarHBondContact O-N 2.87Å; I90-A93 WeakPolarHBondContact O-CA 3.37Å; I90-A93 WeakPolarHBondContact O-CB 3.29Å; I90-A93 PolarHBondContact O-N 3.32Å; A93-A95 PolarHBondContact O-N 3.5Å; A93-M96 WeakPolarHBondContact O-CB 3.15Å; A93-M96 PolarHBondContact O-N 3.32Å; A93-K97 PolarHBondContact O-N 3.37Å; A93-K97 VanDerWaalsContact O-N 3.15Å; A93-L178 HydrophobicContact CB-CD2 3.66Å; A93-Y181 HydrophobicContact CB-CD1 4.18Å; A93-Y181 HydrophobicContact CB-CE1 3.79Å; A93-Y181 HydrophobicContact CB-CE2 4.35Å; A93-Y182 HydrophobicContact CB-CE2 4.46Å
94D98.2Very high97.1Very high61 Ų6144 Ų4433%0.32625%0.245SC..Hα-helixtrans-63.4-41.5175.3-69.9-26.5000111.4I90 M96 K97 E98 Y181I90-D94 WeakPolarHBondContact CG2-OD2 3.49Å; I90-D94 PolarHBondContact O-N 3.11Å; D94-M96 PolarHBondContact O-N 3.31Å; D94-K97 WeakPolarHBondContact O-CA 3.34Å; D94-K97 WeakPolarHBondContact O-CB 3.23Å; D94-K97 PolarHBondContact O-N 2.59Å; D94-E98 WeakPolarHBondContact O-CG 3.45Å; D94-E98 PolarHBondContact O-N 2.78Å; D94-Y181 VanDerWaalsContact OD1-CE2 3.24Å; D94-Y181 WeakPolarHBondContact OD1-CE2 3.33Å; D94-Y181 PolarHBondContact OD1-OH 3.35Å
95A97.9Very high97.2Very high11 Ų1144.5 Ų44.59%0.09125%0.246CC..Hα-helixtrans-61.3-30.8175.700000113.1I65 P91 Q92 A93 A99I65-A95 HydrophobicContact CD1-CB 3.57Å; I65-A95 HydrophobicContact CG1-CB 3.99Å; I65-A95 HydrophobicContact CG2-CB 4.12Å; P91-A95 VanDerWaalsContact O-CB 3.29Å; P91-A95 WeakPolarHBondContact O-CB 2.93Å; P91-A95 PolarHBondContact O-N 3.41Å; Q92-A95 PolarHBondContact O-N 3.13Å; A93-A95 PolarHBondContact O-N 3.5Å; A95-A99 VanDerWaalsContact O-CB 3.25Å; A95-A99 WeakPolarHBondContact O-CB 3.39Å; A95-A99 PolarHBondContact O-N 2.86Å; A95-A99 VanDerWaalsContact O-N 3.13Å
96M97Very high97.3Very high5 Ų544.2 Ų44.23%0.02524%0.243CC..Hα-helixtrans-67.8-44.9171.4-70.1-179.261.500111.5I4 L83 F86 P87 Q92 A93 D94 A99 G100 I101 V103I4-M96 HydrophobicContact CD1-CE 4.05Å; I4-M96 HydrophobicContact CD1-SD 4.24Å; L83-M96 HydrophobicContact CD1-CE 3.3Å; L83-M96 HydrophobicContact CD1-SD 3.81Å; F86-M96 HydrophobicContact CD1-CG 4.47Å; F86-M96 HydrophobicContact CD1-SD 3.89Å; F86-M96 HydrophobicContact CE1-CG 3.52Å; F86-M96 HydrophobicContact CE1-SD 3.51Å; F86-M96 VanDerWaalsContact CE1-SD 3.51Å; F86-M96 HydrophobicContact CZ-CG 4.17Å; P87-M96 HydrophobicContact CG-SD 4.17Å; Q92-M96 WeakPolarHBondContact O-CG 3.21Å; Q92-M96 PolarHBondContact O-N 3.42Å; A93-M96 WeakPolarHBondContact O-CB 3.15Å; A93-M96 PolarHBondContact O-N 3.32Å; D94-M96 PolarHBondContact O-N 3.31Å; M96-A99 PolarHBondContact O-N 3Å; M96-G100 PolarHBondContact O-N 3.46Å; M96-I101 HydrophobicContact CB-CB 4.34Å; M96-I101 HydrophobicContact CE-CB 4.42Å; M96-I101 HydrophobicContact CE-CG2 3.82Å; M96-I101 WeakPolarHBondContact O-CB 3.49Å; M96-I101 PolarHBondContact O-N 3.35Å; M96-V103 HydrophobicContact CE-CG2 3.64Å
97K96Very high97.4Very high115 Ų11544 Ų4450%0.524%0.242SC..Hα-helixtrans-63-45.8179.3-170.6171.3-174.7167.60111.3A93 D94 A99 G100 E185A93-K97 PolarHBondContact O-N 3.37Å; A93-K97 VanDerWaalsContact O-N 3.15Å; D94-K97 WeakPolarHBondContact O-CA 3.34Å; D94-K97 WeakPolarHBondContact O-CB 3.23Å; D94-K97 PolarHBondContact O-N 2.59Å; K97-A99 VanDerWaalsContact C-N 3.28Å; K97-A99 PolarHBondContact O-N 2.88Å; K97-G100 PolarHBondContact O-N 2.68Å; K97-E185 IonicContact NZ-OE1 3.92Å; K97-E185 PolarHBondContact NZ-OE1 3.08Å; K97-E185 IonicContact NZ-OE2 3.58Å
98E96.6Very high97.4Very high165 Ų16544.5 Ų44.577%0.77124%0.244SC*.Hα-helixtrans-61.7-34.6175.2-70.9174.8-179.500112.7D94 G100D94-E98 WeakPolarHBondContact O-CG 3.45Å; D94-E98 PolarHBondContact O-N 2.78Å; E98-G100 PolarHBondContact O-N 2.9Å
99A94.7Very high97.4Very high51 Ų5141.3 Ų41.342%0.42123%0.232SC..THydrogen-bonded Turntrans-77.10.9174.600000113.7A95 M96 K97 I101A95-A99 VanDerWaalsContact O-CB 3.25Å; A95-A99 WeakPolarHBondContact O-CB 3.39Å; A95-A99 PolarHBondContact O-N 2.86Å; A95-A99 VanDerWaalsContact O-N 3.13Å; M96-A99 PolarHBondContact O-N 3Å; K97-A99 VanDerWaalsContact C-N 3.28Å; K97-A99 PolarHBondContact O-N 2.88Å; A99-I101 VanDerWaalsContact C-N 3.27Å; A99-I101 HydrophobicContact CB-CD1 4.03Å; A99-I101 HydrophobicContact CB-CG1 4.02Å; A99-I101 PolarHBondContact O-N 2.91Å
100G94.1Very high97.3Very high49 Ų4944 Ų4451%0.50525%0.246SC..THydrogen-bonded Turntrans69.323.3-178.700000113.8M96 K97 E98 N102M96-G100 PolarHBondContact O-N 3.46Å; K97-G100 PolarHBondContact O-N 2.68Å; E98-G100 PolarHBondContact O-N 2.9Å; G100-N102 PolarHBondContact O-N 3.06Å
101I94.9Very high97.2Very high29 Ų2941.6 Ų41.615%0.14923%0.234CC..  trans-8396.2179.6-58.5172.8000109I72 F81 M96 A99I72-I101 HydrophobicContact CD1-CD1 3.88Å; F81-I101 HydrophobicContact CE2-CG2 4.39Å; F81-I101 HydrophobicContact CZ-CG2 3.75Å; M96-I101 HydrophobicContact CB-CB 4.34Å; M96-I101 HydrophobicContact CE-CB 4.42Å; M96-I101 HydrophobicContact CE-CG2 3.82Å; M96-I101 WeakPolarHBondContact O-CB 3.49Å; M96-I101 PolarHBondContact O-N 3.35Å; A99-I101 VanDerWaalsContact C-N 3.27Å; A99-I101 HydrophobicContact CB-CD1 4.03Å; A99-I101 HydrophobicContact CB-CG1 4.02Å; A99-I101 PolarHBondContact O-N 2.91Å
102N94.6Very high97Very high111 Ų11141.2 Ų41.259%0.59423%0.231SC*.  trans-65.9138.1172.7-61.2-15.3000110.8R2 G100R2-N102 WeakPolarHBondContact CB-O 3.33Å; R2-N102 WeakPolarHBondContact CD-O 3.36Å; G100-N102 PolarHBondContact O-N 3.06Å
103V97.9Very high96.7Very high15 Ų1543.4 Ų43.49%0.09124%0.243CC..  trans-111.7117.5177.3179.10000108.7I4 M96 Y105 V106 T191I4-V103 HydrophobicContact CB-CG1 4.49Å; I4-V103 HydrophobicContact CD1-CB 4.4Å; I4-V103 HydrophobicContact CD1-CG1 3.84Å; I4-V103 HydrophobicContact CD1-CG2 3.71Å; I4-V103 HydrophobicContact CG1-CG1 3.94Å; I4-V103 HydrophobicContact CG1-CG2 4.31Å; M96-V103 HydrophobicContact CE-CG2 3.64Å; V103-Y105 WeakPolarHBondContact CG1-O 3.48Å; V103-V106 HydrophobicContact CG1-CG2 3.82Å; V103-T191 WeakPolarHBondContact O-CB 3.38Å; V103-T191 PolarHBondContact O-OG1 2.7Å
104D98.2Very high96.2Very high70 Ų7050.3 Ų50.337%0.37428%0.275SS..SBendtrans-76.6-41.6-178.5-60.3-52.2000111.2M1 R2 T191 K192M1-D104 VanDerWaalsContact C-OD2 3.3Å; M1-D104 WeakPolarHBondContact CA-OD2 3.03Å; R2-D104 PolarHBondContact N-OD2 2.69Å; R2-D104 PolarHBondContact O-N 2.82Å; D104-T191 PolarHBondContact O-OG1 3.28Å; D104-K192 PolarHBondContact O-N 3.32Å
105Y98.5Very high95.9Very high27 Ų2750.7 Ų50.711%0.10628%0.277CS..EExtended strand (participates in β ladder)trans-137140.1-177.8-63.8-96.8000112.6R2 I3 I4 V103 K192 I212 L213R2-Y105 PolarHBondContact O-N 2.94Å; I3-Y105 CarbonylContact C-O 3.56Å; I3-Y105 VanDerWaalsContact CA-O 3.29Å; I3-Y105 WeakPolarHBondContact CA-O 3.17Å; I3-Y105 HydrophobicContact CG1-CD2 4.47Å; I4-Y105 PolarHBondContact N-O 3.28Å; V103-Y105 WeakPolarHBondContact CG1-O 3.48Å; Y105-K192 CarbonylContact C-O 3.57Å; Y105-K192 VanDerWaalsContact CA-O 3.32Å; Y105-K192 WeakPolarHBondContact CA-O 3.32Å; Y105-K192 HydrophobicContact CD1-CB 3.8Å; Y105-K192 HydrophobicContact CD1-CD 4.12Å; Y105-K192 HydrophobicContact CE1-CB 4.04Å; Y105-K192 HydrophobicContact CE1-CD 3.49Å; Y105-K192 VanDerWaalsContact CE1-CD 3.49Å; Y105-K192 HydrophobicContact CE1-CG 4.42Å; Y105-K192 HydrophobicContact CG-CB 4.48Å; Y105-K192 PolarHBondContact OH-NZ 3.29Å; Y105-I212 HydrophobicContact CD1-CG2 4.38Å; Y105-L213 HydrophobicContact CD1-CD2 3.63Å; Y105-L213 HydrophobicContact CD2-CD2 3.81Å; Y105-L213 HydrophobicContact CE1-CD2 3.9Å; Y105-L213 HydrophobicContact CE2-CD2 4.13Å; Y105-L213 HydrophobicContact CG-CD2 3.57Å
106V98.7Very high95.7Very high0 Ų050.2 Ų50.20%027%0.273CS..EExtended strand (participates in β ladder)trans-118.2118.6166.3-177.30000107.9I4 L6 V103 Y182 T191 K192 Y193 A194I4-V106 HydrophobicContact CB-CG1 4.44Å; I4-V106 HydrophobicContact CB-CG2 4.31Å; I4-V106 HydrophobicContact CD1-CG2 4.5Å; I4-V106 HydrophobicContact CG2-CG1 4.38Å; L6-V106 HydrophobicContact CB-CG1 4.38Å; V103-V106 HydrophobicContact CG1-CG2 3.82Å; V106-Y182 HydrophobicContact CB-CG 4.44Å; V106-Y182 HydrophobicContact CG1-CD2 4.17Å; V106-Y182 HydrophobicContact CG1-CG 4.08Å; V106-Y182 HydrophobicContact CG2-CD1 3.62Å; V106-Y182 HydrophobicContact CG2-CD2 4.36Å; V106-Y182 HydrophobicContact CG2-CE1 4.16Å; V106-Y182 HydrophobicContact CG2-CG 3.74Å; V106-T191 HydrophobicContact CG2-CG2 4.07Å; V106-K192 PolarHBondContact N-O 2.93Å; V106-Y193 HydrophobicContact CB-CD2 3.89Å; V106-Y193 HydrophobicContact CB-CE2 4.43Å; V106-Y193 HydrophobicContact CG1-CD2 3.83Å; V106-Y193 HydrophobicContact CG1-CE2 3.87Å; V106-A194 PolarHBondContact O-N 2.92Å
107L98.7Very high95.4Very high0 Ų050.6 Ų50.60%028%0.275CS..EExtended strand (participates in β ladder)trans-111.5105.5-176.6-52.4175.8000108.4I3 I4 L5 L6 I20 F109 A194 L209 I212 L213I3-L107 HydrophobicContact CG2-CD1 3.59Å; I3-L107 HydrophobicContact CG2-CG 3.9Å; I4-L107 PolarHBondContact O-N 2.88Å; L5-L107 HydrophobicContact CD2-CB 4.12Å; L5-L107 HydrophobicContact CD2-CD1 3.99Å; L6-L107 PolarHBondContact N-O 3.32Å; I20-L107 HydrophobicContact CD1-CD1 4.07Å; L107-F109 HydrophobicContact CB-CE2 3.92Å; L107-F109 WeakPolarHBondContact O-CD2 3.24Å; L107-A194 WeakPolarHBondContact CA-O 3.43Å; L107-A194 HydrophobicContact CD2-CB 4.09Å; L107-L209 HydrophobicContact CD1-CD2 3.77Å; L107-I212 HydrophobicContact CD2-CG2 3.87Å; L107-L213 HydrophobicContact CD1-CD1 4.3Å; L107-L213 HydrophobicContact CD1-CD2 4.33Å
108E98.4Very high95.1Very high13 Ų1350 Ų506%0.06128%0.278CS..EExtended strand (participates in β ladder)trans-86.8118.3177.3-177.4-159.2-169.100110L6 I179 Y193 A194 K195 V196L6-E108 WeakPolarHBondContact O-CA 3.47Å; E108-I179 HydrophobicContact CG-CG1 4.42Å; E108-I179 WeakPolarHBondContact OE1-CD1 3.44Å; E108-Y193 HydrophobicContact CB-CE1 4.35Å; E108-Y193 HydrophobicContact CB-CE2 4.49Å; E108-Y193 VanDerWaalsContact CB-OH 3.29Å; E108-Y193 WeakPolarHBondContact CB-OH 2.99Å; E108-Y193 PolarHBondContact OE2-OH 3.32Å; E108-A194 PolarHBondContact N-O 2.91Å; E108-K195 WeakPolarHBondContact OE2-CD 3.04Å; E108-K195 WeakPolarHBondContact OE2-CG 3.24Å; E108-V196 PolarHBondContact O-N 3.25Å
109F98.1Very high95Very high2 Ų243.8 Ų43.81%0.00925%0.247CC..EExtended strand (participates in β ladder)trans-93104.9173.7-69.8-96.1000109.7L5 L6 A11 K13 Q16 L107 V196 V205 L209L5-F109 HydrophobicContact CB-CE2 4.44Å; L5-F109 HydrophobicContact CD2-CE2 3.61Å; L5-F109 HydrophobicContact CD2-CZ 4.22Å; L6-F109 PolarHBondContact O-N 3.17Å; A11-F109 HydrophobicContact CB-CB 3.87Å; K13-F109 HydrophobicContact CG-CB 4.35Å; K13-F109 HydrophobicContact CG-CD2 3.84Å; K13-F109 HydrophobicContact CG-CE2 4.49Å; K13-F109 HydrophobicContact CG-CG 4.13Å; Q16-F109 HydrophobicContact CB-CE1 4.01Å; Q16-F109 HydrophobicContact CB-CZ 3.99Å; Q16-F109 HydrophobicContact CG-CE1 3.72Å; Q16-F109 HydrophobicContact CG-CZ 4.22Å; L107-F109 HydrophobicContact CB-CE2 3.92Å; L107-F109 WeakPolarHBondContact O-CD2 3.24Å; F109-V196 HydrophobicContact CD1-CB 4.47Å; F109-V196 HydrophobicContact CD1-CG1 4.33Å; F109-V196 HydrophobicContact CE1-CB 4.47Å; F109-V196 HydrophobicContact CE1-CG1 4.14Å; F109-V205 HydrophobicContact CE1-CG1 3.94Å; F109-L209 HydrophobicContact CE1-CD1 4.25Å; F109-L209 HydrophobicContact CZ-CD1 4.05Å; F109-L209 HydrophobicContact CZ-CD2 3.97Å
110D97.4Very high94.9Very high69 Ų6941.4 Ų41.437%0.36923%0.227SC..EExtended strand (participates in β ladder)trans-89.2120.5179.7-169.720.3000110.9K195 V196 G198D110-K195 HydrophobicContact CB-CG 4.36Å; D110-K195 WeakPolarHBondContact OD2-CE 3.25Å; D110-K195 IonicContact OD2-NZ 3.76Å; D110-K195 PolarHBondContact OD2-NZ 3.15Å; D110-V196 PolarHBondContact N-O 3.36Å; D110-G198 PolarHBondContact O-N 3.38Å
111V95.9Very high94.8Very high7 Ų742.7 Ų42.74%0.04223%0.225CC..  trans-148.2125.9178.4-177.40000108.2A11 L115 I116 T199A11-V111 HydrophobicContact CB-CB 4.31Å; A11-V111 HydrophobicContact CB-CG2 3.91Å; V111-L115 HydrophobicContact CG1-CB 3.96Å; V111-I116 HydrophobicContact CB-CD1 3.75Å; V111-I116 HydrophobicContact CB-CG1 4.49Å; V111-I116 HydrophobicContact CG1-CD1 3.55Å; V111-I116 HydrophobicContact CG1-CG1 4.18Å; V111-T199 HydrophobicContact CG1-CG2 4.48Å
112P94.1Very high94.7Very high61 Ų6141.7 Ų41.740%0.39622%0.222SC..  trans-56.7140.5174.7-25.933.7000113.1E114 L115 I116P112-E114 PolarHBondContact O-N 2.8Å; P112-L115 PolarHBondContact O-N 3.32Å; P112-I116 PolarHBondContact O-N 3.25Å
113D92Very high94.8Very high49 Ų4937.2 Ų37.226%0.26220%0.197SC..Hα-helixtrans-54.5-35.6-177.9-80.915.7000113.3L115 I116 L168 H172D113-L115 VanDerWaalsContact C-N 3.25Å; D113-L115 PolarHBondContact O-N 2.97Å; D113-I116 WeakPolarHBondContact O-CB 3.35Å; D113-I116 PolarHBondContact O-N 2.99Å; D113-L168 HydrophobicContact CB-CD1 4.08Å; D113-L168 HydrophobicContact CB-CD2 4.49Å; D113-H172 VanDerWaalsContact CG-NE2 3.28Å; D113-H172 IonicContact OD1-CE1 2.7Å; D113-H172 IonicContact OD1-NE2 3.81Å; D113-H172 PolarHBondContact OD1-NE2 3.1Å; D113-H172 IonicContact OD2-CD2 3.65Å; D113-H172 IonicContact OD2-CE1 2.71Å; D113-H172 IonicContact OD2-NE2 3.18Å; D113-H172 PolarHBondContact OD2-NE2 3.05Å
114E88.4Confident94.7Very high147 Ų14739.9 Ų39.969%0.68721%0.205SC*.Hα-helixtrans-62.4-35.2179.5-62.176.8-166.600111.6P112P112-E114 PolarHBondContact O-N 2.8Å
115L91.4Very high94.6Very high69 Ų6936.8 Ų36.836%0.36119%0.188SC..Hα-helixtrans-78.6-23175.8-64.6-179.2000112.3V111 P112 D113 R119 T199V111-L115 HydrophobicContact CG1-CB 3.96Å; P112-L115 PolarHBondContact O-N 3.32Å; D113-L115 VanDerWaalsContact C-N 3.25Å; D113-L115 PolarHBondContact O-N 2.97Å; L115-R119 WeakPolarHBondContact O-CB 3.33Å; L115-R119 WeakPolarHBondContact O-CD 3.48Å; L115-R119 WeakPolarHBondContact O-CG 3.5Å; L115-R119 PolarHBondContact O-N 3.21Å; L115-T199 HydrophobicContact CD1-CG2 4.03Å
116I94.3Very high94.4Very high0 Ų035.6 Ų35.60%018%0.184CC..Hα-helixtrans-66.2-43.2-178-69.5-54.2000111.8A8 P9 A11 V111 P112 D113 R119 I120 V164 L168A8-I116 HydrophobicContact CB-CD1 4.27Å; A8-I116 HydrophobicContact CB-CG1 4.21Å; P9-I116 WeakPolarHBondContact O-CD1 3.45Å; P9-I116 WeakPolarHBondContact O-CG2 3.2Å; A11-I116 HydrophobicContact CB-CD1 4.29Å; V111-I116 HydrophobicContact CB-CD1 3.75Å; V111-I116 HydrophobicContact CB-CG1 4.49Å; V111-I116 HydrophobicContact CG1-CD1 3.55Å; V111-I116 HydrophobicContact CG1-CG1 4.18Å; P112-I116 PolarHBondContact O-N 3.25Å; D113-I116 WeakPolarHBondContact O-CB 3.35Å; D113-I116 PolarHBondContact O-N 2.99Å; I116-R119 PolarHBondContact O-N 3.22Å; I116-I120 HydrophobicContact CG2-CD1 3.5Å; I116-I120 VanDerWaalsContact CG2-CD1 3.5Å; I116-I120 HydrophobicContact CG2-CG1 4.23Å; I116-I120 WeakPolarHBondContact O-CG1 3.49Å; I116-I120 PolarHBondContact O-N 3.22Å; I116-V164 HydrophobicContact CG2-CG1 4.32Å; I116-L168 HydrophobicContact CB-CD1 4.43Å; I116-L168 HydrophobicContact CB-CD2 4.25Å; I116-L168 HydrophobicContact CG1-CD2 4.32Å; I116-L168 HydrophobicContact CG2-CD1 4.18Å; I116-L168 HydrophobicContact CG2-CD2 3.86Å; I116-L168 HydrophobicContact CG2-CG 4.22Å
117V90.9Very high94.1Very high14 Ų1438.5 Ų38.59%0.08521%0.208CC..Hα-helixtrans-59.7-52.3-177.61780000110.5R119 I120 V121 E161 V164 L168V117-R119 VanDerWaalsContact C-N 3.28Å; V117-R119 PolarHBondContact O-N 3.29Å; V117-I120 PolarHBondContact O-N 2.88Å; V117-I120 VanDerWaalsContact O-N 3.12Å; V117-V121 WeakPolarHBondContact O-CG2 3.29Å; V117-V121 PolarHBondContact O-N 2.73Å; V117-V121 VanDerWaalsContact O-N 3.08Å; V117-E161 HydrophobicContact CG1-CG 3.83Å; V117-V164 HydrophobicContact CG2-CG1 4.09Å; V117-L168 HydrophobicContact CG2-CD1 4.36Å
118D89.2Confident93.8Very high102 Ų10243.2 Ų43.255%0.54524%0.238SC..Hα-helixtrans-58.4-40.6178.4-78.6-7.9000112.3G122 H134D118-G122 PolarHBondContact O-N 3.2Å; D118-H134 PolarHBondContact O-NE2 2.89Å
119R93.7Very high93.5Very high35 Ų3544.3 Ų44.313%0.13225%0.247CC..Hα-helixtrans-66.7-35.1177.8-76.9173.9174-154.4-2.8113L115 I116 V117 H134 F137 G198L115-R119 WeakPolarHBondContact O-CB 3.33Å; L115-R119 WeakPolarHBondContact O-CD 3.48Å; L115-R119 WeakPolarHBondContact O-CG 3.5Å; L115-R119 PolarHBondContact O-N 3.21Å; I116-R119 PolarHBondContact O-N 3.22Å; V117-R119 VanDerWaalsContact C-N 3.28Å; V117-R119 PolarHBondContact O-N 3.29Å; R119-H134 WeakPolarHBondContact CA-NE2 3.31Å; R119-H134 PolarHBondContact O-CD2 3.25Å; R119-H134 PolarHBondContact O-NE2 3Å; R119-F137 HydrophobicContact CG-CD2 3.92Å; R119-F137 HydrophobicContact CG-CE2 3.66Å; R119-G198 VanDerWaalsContact CZ-O 3.28Å; R119-G198 PolarHBondContact NH1-O 3.34Å; R119-G198 PolarHBondContact NH2-O 3.49Å
120I93.9Very high93.1Very high1 Ų144.7 Ų44.71%0.00525%0.252CS..Hα-helixtrans-77.8-43.9-178.2-69.7170000110.8P9 I116 V117 G122 R123 D159 V164P9-I120 HydrophobicContact CB-CD1 3.95Å; P9-I120 HydrophobicContact CG-CD1 4.35Å; I116-I120 HydrophobicContact CG2-CD1 3.5Å; I116-I120 VanDerWaalsContact CG2-CD1 3.5Å; I116-I120 HydrophobicContact CG2-CG1 4.23Å; I116-I120 WeakPolarHBondContact O-CG1 3.49Å; I116-I120 PolarHBondContact O-N 3.22Å; V117-I120 PolarHBondContact O-N 2.88Å; V117-I120 VanDerWaalsContact O-N 3.12Å; I120-G122 PolarHBondContact O-N 3.37Å; I120-R123 WeakPolarHBondContact O-CB 3.14Å; I120-R123 PolarHBondContact O-N 2.85Å; I120-D159 HydrophobicContact CG2-CB 3.84Å; I120-D159 WeakPolarHBondContact CG2-OD1 3.19Å; I120-V164 HydrophobicContact CB-CG1 4.43Å; I120-V164 HydrophobicContact CB-CG2 3.86Å; I120-V164 HydrophobicContact CD1-CB 4.37Å; I120-V164 HydrophobicContact CD1-CG1 3.55Å; I120-V164 HydrophobicContact CD1-CG2 3.95Å; I120-V164 HydrophobicContact CG2-CG2 3.39Å
121V91.1Very high92.9Very high76 Ų7643.3 Ų43.346%0.46124%0.242SC..Hα-helixtrans-61.3-35.8-179.7174.70000111.4V117 R123V117-V121 WeakPolarHBondContact O-CG2 3.29Å; V117-V121 PolarHBondContact O-N 2.73Å; V117-V121 VanDerWaalsContact O-N 3.08Å; V121-R123 VanDerWaalsContact C-N 3.29Å; V121-R123 PolarHBondContact O-N 2.79Å
122G93.5Very high92.8Very high7 Ų744 Ų447%0.07225%0.246CC..THydrogen-bonded Turntrans-80.80.8176.800000115.6D118 I120 H134 V135D118-G122 PolarHBondContact O-N 3.2Å; I120-G122 PolarHBondContact O-N 3.37Å; G122-H134 VanDerWaalsContact C-CD2 3.48Å; G122-H134 WeakPolarHBondContact CA-NE2 3.49Å; G122-H134 WeakPolarHBondContact O-CA 3.33Å; G122-V135 PolarHBondContact O-N 2.79Å
123R96Very high92.8Very high18 Ų1841.7 Ų41.77%0.06823%0.229CC..EExtended strand (participates in β ladder)trans-69.6143.1-175-171.8171.764.4-157.612.6112.6I120 V121 V125 V132 R156 D159I120-R123 WeakPolarHBondContact O-CB 3.14Å; I120-R123 PolarHBondContact O-N 2.85Å; V121-R123 VanDerWaalsContact C-N 3.29Å; V121-R123 PolarHBondContact O-N 2.79Å; R123-V125 HydrophobicContact CG-CG2 3.88Å; R123-V132 HydrophobicContact CG-CG1 3.8Å; R123-R156 VanDerWaalsContact NH2-CG 3.34Å; R123-D159 IonicContact CZ-OD1 2.71Å; R123-D159 IonicContact CZ-OD2 2.76Å; R123-D159 VanDerWaalsContact CZ-OD2 3.22Å; R123-D159 IonicContact NE-OD1 3.34Å; R123-D159 IonicContact NE-OD2 3.69Å; R123-D159 PolarHBondContact NE-OD2 3.46Å; R123-D159 VanDerWaalsContact NE-OD2 3.09Å; R123-D159 IonicContact NH1-OD1 2.73Å; R123-D159 IonicContact NH2-OD1 2.76Å; R123-D159 PolarHBondContact NH2-OD1 3.18Å; R123-D159 IonicContact NH2-OD2 3.92Å; R123-D159 PolarHBondContact NH2-OD2 2.97Å
124R96.8Very high93Very high71 Ų7140 Ų4027%0.26822%0.22SC..EExtended strand (participates in β ladder)trans-131.8138.9169.2-64.1-63.8179.6-82.4-1.3108.7Y133 V135 L153 T154R124-Y133 PolarHBondContact N-O 3.48Å; R124-Y133 PolarHBondContact O-N 3.05Å; R124-Y133 VanDerWaalsContact O-O 3.13Å; R124-V135 HydrophobicContact CG-CG1 4.15Å; R124-L153 HydrophobicContact CB-CB 4Å; R124-L153 HydrophobicContact CB-CD1 3.89Å; R124-T154 CarbonylContact C-O 3.59Å; R124-T154 WeakPolarHBondContact CA-O 3.44Å
125V95.7Very high93.3Very high4 Ų436.1 Ų36.12%0.02421%0.206CC..EExtended strand (participates in β ladder)trans-132.7132.8-174-174.20000110R123 A127 R131 V132 T154 R156R123-V125 HydrophobicContact CG-CG2 3.88Å; V125-A127 PolarHBondContact O-N 3.29Å; V125-R131 WeakPolarHBondContact CA-O 3.42Å; V125-V132 HydrophobicContact CG2-CG2 4.48Å; V125-T154 PolarHBondContact N-O 2.74Å; V125-T154 PolarHBondContact O-N 2.83Å; V125-R156 HydrophobicContact CG2-CG 4.41Å
126H95.3Very high93.3Very high2 Ų240.4 Ų40.41%0.00922%0.222CC..  trans-88.592.1167.7-177.7-131.3000108.9P128 S129 G130 R131 D146 T149 E151 L153H126-P128 VanDerWaalsContact C-CD 3.48Å; H126-P128 WeakPolarHBondContact NE2-CD 3.39Å; H126-S129 VanDerWaalsContact ND1-CB 3.3Å; H126-S129 WeakPolarHBondContact ND1-CB 3.48Å; H126-S129 PolarHBondContact ND1-OG 3.34Å; H126-S129 PolarHBondContact O-N 3.12Å; H126-S129 VanDerWaalsContact O-N 3.07Å; H126-S129 PolarHBondContact O-OG 2.86Å; H126-G130 PolarHBondContact O-N 3.07Å; H126-R131 HydrophobicContact CB-CB 4.45Å; H126-R131 PolarHBondContact N-O 2.78Å; H126-R131 PolarHBondContact ND1-NH2 3.19Å; H126-D146 HydrophobicContact CB-CB 3.91Å; H126-D146 WeakPolarHBondContact CB-OD1 3.5Å; H126-D146 IonicContact CG-OD1 3.09Å; H126-D146 IonicContact ND1-OD1 3.71Å; H126-D146 IonicContact ND1-OD2 3.84Å; H126-T149 PolarHBondContact CE1-OG1 3.02Å; H126-T149 PolarHBondContact NE2-OG1 2.92Å; H126-E151 IonicContact CE1-OE2 2.69Å; H126-E151 WeakPolarHBondContact NE2-CB 3.22Å; H126-E151 IonicContact NE2-OE2 3.45Å; H126-E151 PolarHBondContact NE2-OE2 3.27Å; H126-L153 HydrophobicContact CB-CD2 3.57Å
127A91.5Very high93.1Very high62 Ų6245.9 Ų45.951%0.51225%0.246SC..THydrogen-bonded Turntrans-53.2-41-169.500000115.3V125 S129V125-A127 PolarHBondContact O-N 3.29Å; A127-S129 VanDerWaalsContact C-N 3.33Å; A127-S129 PolarHBondContact O-N 3.02Å
128P91.9Very high93.1Very high98 Ų9847.4 Ų47.464%0.63625%0.253SS*.THydrogen-bonded Turntrans-61.5-35.8177.2-26.136.2000114.4H126H126-P128 VanDerWaalsContact C-CD 3.48Å; H126-P128 WeakPolarHBondContact NE2-CD 3.39Å
129S91.6Very high93.4Very high36 Ų3645.9 Ų45.925%0.25225%0.249SC..THydrogen-bonded Turntrans-98.2-19.6-177.872.40000114.7H126 A127 R131H126-S129 VanDerWaalsContact ND1-CB 3.3Å; H126-S129 WeakPolarHBondContact ND1-CB 3.48Å; H126-S129 PolarHBondContact ND1-OG 3.34Å; H126-S129 PolarHBondContact O-N 3.12Å; H126-S129 VanDerWaalsContact O-N 3.07Å; H126-S129 PolarHBondContact O-OG 2.86Å; A127-S129 VanDerWaalsContact C-N 3.33Å; A127-S129 PolarHBondContact O-N 3.02Å; S129-R131 VanDerWaalsContact CB-NH2 3.34Å; S129-R131 PolarHBondContact O-N 2.65Å; S129-R131 WeakPolarHBondContact OG-CB 3.43Å; S129-R131 VanDerWaalsContact OG-CZ 3.28Å; S129-R131 PolarHBondContact OG-N 2.96Å; S129-R131 VanDerWaalsContact OG-N 3.1Å; S129-R131 PolarHBondContact OG-NE 2.71Å; S129-R131 PolarHBondContact OG-NH2 3.22Å
130G89.9Confident93.5Very high10 Ų1045.1 Ų45.110%0.10325%0.248CC..  trans77.2-3.9-17000000115.1H126 V132H126-G130 PolarHBondContact O-N 3.07Å; G130-V132 WeakPolarHBondContact O-CG2 3.4Å; G130-V132 PolarHBondContact O-N 3.47Å
131R93.3Very high93.6Very high41 Ų4153.4 Ų53.416%0.15528%0.284CS..  trans-57.8136.6177.5-77.7-176.5-70.6-84.4-1.8111.9Q18 V125 H126 S129 Y133 D146Q18-R131 HydrophobicContact CG-CG 4.13Å; V125-R131 WeakPolarHBondContact CA-O 3.42Å; H126-R131 HydrophobicContact CB-CB 4.45Å; H126-R131 PolarHBondContact N-O 2.78Å; H126-R131 PolarHBondContact ND1-NH2 3.19Å; S129-R131 VanDerWaalsContact CB-NH2 3.34Å; S129-R131 PolarHBondContact O-N 2.65Å; S129-R131 WeakPolarHBondContact OG-CB 3.43Å; S129-R131 VanDerWaalsContact OG-CZ 3.28Å; S129-R131 PolarHBondContact OG-N 2.96Å; S129-R131 VanDerWaalsContact OG-N 3.1Å; S129-R131 PolarHBondContact OG-NE 2.71Å; S129-R131 PolarHBondContact OG-NH2 3.22Å; R131-Y133 HydrophobicContact CB-CE2 3.96Å; R131-D146 IonicContact CZ-OD1 3.22Å; R131-D146 IonicContact CZ-OD2 2.58Å; R131-D146 IonicContact NE-OD1 3.62Å; R131-D146 PolarHBondContact NE-OD1 3.06Å; R131-D146 IonicContact NE-OD2 2.73Å; R131-D146 PolarHBondContact NE-OD2 3.31Å; R131-D146 IonicContact NH2-OD1 3.05Å; R131-D146 IonicContact NH2-OD2 3.01Å; R131-D146 PolarHBondContact NH2-OD2 3.16Å
132V93.9Very high94Very high21 Ų2154.1 Ų54.113%0.12729%0.289CS..EExtended strand (participates in β ladder)trans-116.5126.2-175.7-175.90000110.6R123 V125 G130 N138R123-V132 HydrophobicContact CG-CG1 3.8Å; V125-V132 HydrophobicContact CG2-CG2 4.48Å; G130-V132 WeakPolarHBondContact O-CG2 3.4Å; G130-V132 PolarHBondContact O-N 3.47Å; V132-N138 PolarHBondContact O-ND2 3.01Å
133Y95.1Very high94.1Very high12 Ų1262.3 Ų62.35%0.04733%0.325CS..EExtended strand (participates in β ladder)trans-116.4167.7174.4-57.2-93.7000110R124 R131 N138 P140 D146 D147 L153R124-Y133 PolarHBondContact N-O 3.48Å; R124-Y133 PolarHBondContact O-N 3.05Å; R124-Y133 VanDerWaalsContact O-O 3.13Å; R131-Y133 HydrophobicContact CB-CE2 3.96Å; Y133-N138 WeakPolarHBondContact CA-O 3.44Å; Y133-N138 WeakPolarHBondContact CB-O 3.36Å; Y133-P140 HydrophobicContact CD1-CB 3.83Å; Y133-P140 HydrophobicContact CE1-CB 4.14Å; Y133-P140 HydrophobicContact CG-CB 4.31Å; Y133-D146 VanDerWaalsContact CE2-OD1 3.25Å; Y133-D146 WeakPolarHBondContact CE2-OD1 3.37Å; Y133-D146 PolarHBondContact OH-OD1 2.91Å; Y133-D147 HydrophobicContact CE1-CB 4.2Å; Y133-D147 PolarHBondContact OH-N 2.95Å; Y133-L153 HydrophobicContact CD2-CD1 3.66Å; Y133-L153 HydrophobicContact CD2-CD2 3.65Å; Y133-L153 HydrophobicContact CD2-CG 4.33Å; Y133-L153 HydrophobicContact CE2-CD1 4.2Å; Y133-L153 HydrophobicContact CE2-CD2 3.66Å; Y133-L153 HydrophobicContact CG-CD1 3.96Å
134H95Very high94.2Very high15 Ų1562.5 Ų62.57%0.06933%0.332CS..EExtended strand (participates in β ladder)trans-145.4130.3175.5-176.4-75.3000110.3D118 R119 G122 K136 F137 N138 P139D118-H134 PolarHBondContact O-NE2 2.89Å; R119-H134 WeakPolarHBondContact CA-NE2 3.31Å; R119-H134 PolarHBondContact O-CD2 3.25Å; R119-H134 PolarHBondContact O-NE2 3Å; G122-H134 VanDerWaalsContact C-CD2 3.48Å; G122-H134 WeakPolarHBondContact CA-NE2 3.49Å; G122-H134 WeakPolarHBondContact O-CA 3.33Å; H134-K136 PolarHBondContact ND1-N 3.31Å; H134-K136 PolarHBondContact O-N 3.4Å; H134-F137 HydrophobicContact CB-CB 4.38Å; H134-F137 AromaticContact CD2-CD2 3.9Å; H134-F137 AromaticContact CE1-CD2 3.22Å; H134-F137 WeakPolarHBondContact CE1-CD2 3.37Å; H134-F137 AromaticContact CE1-CE2 3.53Å; H134-F137 AromaticContact CG-CD2 3.74Å; H134-F137 AromaticContact ND1-CD2 3.32Å; H134-F137 VanDerWaalsContact ND1-CD2 3.32Å; H134-F137 WeakPolarHBondContact ND1-CD2 3.48Å; H134-F137 AromaticContact ND1-CG 3.93Å; H134-F137 PolarHBondContact ND1-N 3.1Å; H134-F137 AromaticContact NE2-CD2 3.58Å; H134-F137 AromaticContact NE2-CE2 3.81Å; H134-N138 HydrophobicContact CB-CB 4.43Å; H134-N138 PolarHBondContact N-O 2.58Å; H134-N138 CarbonylContact O-C 3.51Å; H134-N138 PolarHBondContact O-N 3.42Å; H134-P139 WeakPolarHBondContact O-CA 3.1Å
135V95.2Very high94.2Very high65 Ų6562.2 Ų62.239%0.39433%0.333SS..THydrogen-bonded Turntrans-53.4-28.6-174.8-62.30000114.9G122 R124G122-V135 PolarHBondContact O-N 2.79Å; R124-V135 HydrophobicContact CG-CG1 4.15Å
136K92.5Very high94.3Very high159 Ų15962.2 Ų62.269%0.69133%0.333SS*.THydrogen-bonded Turntrans-104.6-59.2173.8-57.8176.6-177.1174.70115.4H134H134-K136 PolarHBondContact ND1-N 3.31Å; H134-K136 PolarHBondContact O-N 3.4Å
137F89.5Confident94.4Very high115 Ų11564.9 Ų64.950%0.50435%0.348SS..THydrogen-bonded Turntrans-80.4-21.8-168.8-54.1-66.2000116.1R119 H134R119-F137 HydrophobicContact CG-CD2 3.92Å; R119-F137 HydrophobicContact CG-CE2 3.66Å; H134-F137 HydrophobicContact CB-CB 4.38Å; H134-F137 AromaticContact CD2-CD2 3.9Å; H134-F137 AromaticContact CE1-CD2 3.22Å; H134-F137 WeakPolarHBondContact CE1-CD2 3.37Å; H134-F137 AromaticContact CE1-CE2 3.53Å; H134-F137 AromaticContact CG-CD2 3.74Å; H134-F137 AromaticContact ND1-CD2 3.32Å; H134-F137 VanDerWaalsContact ND1-CD2 3.32Å; H134-F137 WeakPolarHBondContact ND1-CD2 3.48Å; H134-F137 AromaticContact ND1-CG 3.93Å; H134-F137 PolarHBondContact ND1-N 3.1Å; H134-F137 AromaticContact NE2-CD2 3.58Å; H134-F137 AromaticContact NE2-CE2 3.81Å
138N90.4Very high94.6Very high45 Ų4567 Ų6724%0.24135%0.353CS..BIsolated β-bridgetrans-153.963.1178.7-173.244.5000109V132 Y133 H134 V202V132-N138 PolarHBondContact O-ND2 3.01Å; Y133-N138 WeakPolarHBondContact CA-O 3.44Å; Y133-N138 WeakPolarHBondContact CB-O 3.36Å; H134-N138 HydrophobicContact CB-CB 4.43Å; H134-N138 PolarHBondContact N-O 2.58Å; H134-N138 CarbonylContact O-C 3.51Å; H134-N138 PolarHBondContact O-N 3.42Å; N138-V202 HydrophobicContact CB-CG2 4.42Å
139P94.7Very high94.8Very high70 Ų7065.4 Ų65.446%0.45534%0.342SS..  trans-68.4145-173.728.7-34000110H134H134-P139 WeakPolarHBondContact O-CA 3.1Å
140P96.4Very high95.1Very high19 Ų1965.8 Ų65.812%0.12335%0.352CS..  trans-64.3154.8168.832-35.9000110.1Y133 V142 K145 L153Y133-P140 HydrophobicContact CD1-CB 3.83Å; Y133-P140 HydrophobicContact CE1-CB 4.14Å; Y133-P140 HydrophobicContact CG-CB 4.31Å; P140-V142 WeakPolarHBondContact CB-O 3.39Å; P140-V142 WeakPolarHBondContact CG-O 3.32Å; P140-V142 PolarHBondContact O-N 2.84Å; P140-K145 WeakPolarHBondContact CB-O 3.25Å; P140-L153 HydrophobicContact CB-CD1 3.95Å; P140-L153 HydrophobicContact CG-CD1 3.85Å
141K97.2Very high95.5Very high175 Ų17570 Ų7076%0.76137%0.369SS*.SBendtrans-60-36.7175.8-66.9171.8-174.51720112D147K141-D147 VanDerWaalsContact CB-OD1 3.32Å; K141-D147 WeakPolarHBondContact CB-OD1 3.44Å; K141-D147 HydrophobicContact CD-CB 4.38Å; K141-D147 WeakPolarHBondContact CG-OD1 3.16Å; K141-D147 PolarHBondContact N-OD1 3.3Å
142V97.7Very high95.7Very high91 Ų9173.8 Ų73.855%0.55239%0.388SS*.SBendtrans-120.1126.5173.7179.60000107.8P140 G144 K145P140-V142 WeakPolarHBondContact CB-O 3.39Å; P140-V142 WeakPolarHBondContact CG-O 3.32Å; P140-V142 PolarHBondContact O-N 2.84Å; V142-G144 PolarHBondContact O-N 2.95Å; V142-K145 HydrophobicContact CB-CB 4.05Å; V142-K145 HydrophobicContact CB-CG 4.2Å; V142-K145 HydrophobicContact CG1-CB 4.2Å; V142-K145 HydrophobicContact CG1-CG 3.79Å; V142-K145 PolarHBondContact O-N 3.32Å
143E97.2Very high95.9Very high180 Ų18073.5 Ų73.584%0.84139%0.386SS*.THydrogen-bonded Turntrans-54.6129.7-177.8-173.6175.4-172.900111.4K145E143-K145 VanDerWaalsContact C-N 3.25Å; E143-K145 PolarHBondContact O-N 3.02Å
144G96.8Very high95.9Very high21 Ų2176.4 Ų76.422%0.21641%0.405CS..THydrogen-bonded Turntrans75.93.6179.400000115.1V142 E152 L153V142-G144 PolarHBondContact O-N 2.95Å; G144-E152 CarbonylContact O-C 3.55Å; G144-E152 WeakPolarHBondContact O-CA 3.32Å; G144-L153 PolarHBondContact O-N 3.05Å
145K98.2Very high95.9Very high66 Ų6679.5 Ų79.529%0.28743%0.425SS..BIsolated β-bridgetrans-118.9140.4-176.3-58.2-65.9-179.3166.40112.7P140 V142 E143 G150 E151 E152 L153P140-K145 WeakPolarHBondContact CB-O 3.25Å; V142-K145 HydrophobicContact CB-CB 4.05Å; V142-K145 HydrophobicContact CB-CG 4.2Å; V142-K145 HydrophobicContact CG1-CB 4.2Å; V142-K145 HydrophobicContact CG1-CG 3.79Å; V142-K145 PolarHBondContact O-N 3.32Å; E143-K145 VanDerWaalsContact C-N 3.25Å; E143-K145 PolarHBondContact O-N 3.02Å; K145-G150 WeakPolarHBondContact CD-O 3.38Å; K145-E151 CarbonylContact C-O 3.12Å; K145-E151 WeakPolarHBondContact CA-O 3.22Å; K145-E152 WeakPolarHBondContact CE-OE1 3.32Å; K145-E152 VanDerWaalsContact NZ-CD 3.27Å; K145-E152 IonicContact NZ-OE1 3.54Å; K145-E152 PolarHBondContact NZ-OE1 3.05Å; K145-E152 IonicContact NZ-OE2 3.54Å; K145-L153 WeakPolarHBondContact O-CD1 3.19Å
146D97.8Very high95.8Very high3 Ų377.8 Ų77.82%0.01641%0.412CS..  trans-68.6131.9170.7-177.871.7000110.9H126 R131 Y133 V148 T149 G150 E151 L153H126-D146 HydrophobicContact CB-CB 3.91Å; H126-D146 WeakPolarHBondContact CB-OD1 3.5Å; H126-D146 IonicContact CG-OD1 3.09Å; H126-D146 IonicContact ND1-OD1 3.71Å; H126-D146 IonicContact ND1-OD2 3.84Å; R131-D146 IonicContact CZ-OD1 3.22Å; R131-D146 IonicContact CZ-OD2 2.58Å; R131-D146 IonicContact NE-OD1 3.62Å; R131-D146 PolarHBondContact NE-OD1 3.06Å; R131-D146 IonicContact NE-OD2 2.73Å; R131-D146 PolarHBondContact NE-OD2 3.31Å; R131-D146 IonicContact NH2-OD1 3.05Å; R131-D146 IonicContact NH2-OD2 3.01Å; R131-D146 PolarHBondContact NH2-OD2 3.16Å; Y133-D146 VanDerWaalsContact CE2-OD1 3.25Å; Y133-D146 WeakPolarHBondContact CE2-OD1 3.37Å; Y133-D146 PolarHBondContact OH-OD1 2.91Å; D146-V148 PolarHBondContact O-N 2.89Å; D146-V148 VanDerWaalsContact O-N 3.14Å; D146-V148 WeakPolarHBondContact OD2-CB 3.49Å; D146-V148 PolarHBondContact OD2-N 3.25Å; D146-V148 VanDerWaalsContact OD2-N 3.09Å; D146-T149 WeakPolarHBondContact CB-OG1 3.4Å; D146-T149 PolarHBondContact OD2-N 2.75Å; D146-T149 PolarHBondContact OD2-OG1 2.79Å; D146-T149 VanDerWaalsContact OD2-OG1 3.14Å; D146-G150 VanDerWaalsContact O-CA 3.29Å; D146-G150 WeakPolarHBondContact O-CA 3.37Å; D146-G150 PolarHBondContact O-N 2.73Å; D146-E151 PolarHBondContact N-O 3.35Å; D146-L153 HydrophobicContact CB-CD2 3.97Å
147D96.7Very high95.7Very high59 Ų5977.6 Ų77.632%0.31641%0.411SS..THydrogen-bonded Turntrans-67.2-15.2-175.1-74.3-15.4000114.3Y133 K141Y133-D147 HydrophobicContact CE1-CB 4.2Å; Y133-D147 PolarHBondContact OH-N 2.95Å; K141-D147 VanDerWaalsContact CB-OD1 3.32Å; K141-D147 WeakPolarHBondContact CB-OD1 3.44Å; K141-D147 HydrophobicContact CD-CB 4.38Å; K141-D147 WeakPolarHBondContact CG-OD1 3.16Å; K141-D147 PolarHBondContact N-OD1 3.3Å
148V95.5Very high95.7Very high105 Ų10572.8 Ų72.864%0.63639%0.391SS*.THydrogen-bonded Turntrans-105.6-46.7-177-1790000111.3D146D146-V148 PolarHBondContact O-N 2.89Å; D146-V148 VanDerWaalsContact O-N 3.14Å; D146-V148 WeakPolarHBondContact OD2-CB 3.49Å; D146-V148 PolarHBondContact OD2-N 3.25Å; D146-V148 VanDerWaalsContact OD2-N 3.09Å
149T97.3Very high95.7Very high66 Ų6671.1 Ų71.141%0.40538%0.382SS..THydrogen-bonded Turntrans-97.2-20-176.760.30000113.8H126 D146 E151H126-T149 PolarHBondContact CE1-OG1 3.02Å; H126-T149 PolarHBondContact NE2-OG1 2.92Å; D146-T149 WeakPolarHBondContact CB-OG1 3.4Å; D146-T149 PolarHBondContact OD2-N 2.75Å; D146-T149 PolarHBondContact OD2-OG1 2.79Å; D146-T149 VanDerWaalsContact OD2-OG1 3.14Å; T149-E151 PolarHBondContact O-N 3.2Å; T149-E151 WeakPolarHBondContact OG1-CB 3.31Å; T149-E151 PolarHBondContact OG1-N 2.97Å
150G97Very high95.6Very high44 Ų4473.9 Ų73.945%0.45439%0.388SS..  trans69.58.9-170.700000114K145 D146K145-G150 WeakPolarHBondContact CD-O 3.38Å; D146-G150 VanDerWaalsContact O-CA 3.29Å; D146-G150 WeakPolarHBondContact O-CA 3.37Å; D146-G150 PolarHBondContact O-N 2.73Å
151E98Very high95.4Very high99 Ų9977.6 Ų77.646%0.46340%0.404SS..PPolyproline II helixtrans-77.7164176.1-68.9-177.1-165.100111.8H126 K145 D146 T149H126-E151 IonicContact CE1-OE2 2.69Å; H126-E151 WeakPolarHBondContact NE2-CB 3.22Å; H126-E151 IonicContact NE2-OE2 3.45Å; H126-E151 PolarHBondContact NE2-OE2 3.27Å; K145-E151 CarbonylContact C-O 3.12Å; K145-E151 WeakPolarHBondContact CA-O 3.22Å; D146-E151 PolarHBondContact N-O 3.35Å; T149-E151 PolarHBondContact O-N 3.2Å; T149-E151 WeakPolarHBondContact OG1-CB 3.31Å; T149-E151 PolarHBondContact OG1-N 2.97Å
152E97.8Very high95.1Very high119 Ų11975.4 Ų75.456%0.55640%0.396SS*.BIsolated β-bridgetrans-66.8137.1-178-65-67.4162.700112.8G144 K145G144-E152 CarbonylContact O-C 3.55Å; G144-E152 WeakPolarHBondContact O-CA 3.32Å; K145-E152 WeakPolarHBondContact CE-OE1 3.32Å; K145-E152 VanDerWaalsContact NZ-CD 3.27Å; K145-E152 IonicContact NZ-OE1 3.54Å; K145-E152 PolarHBondContact NZ-OE1 3.05Å; K145-E152 IonicContact NZ-OE2 3.54Å
153L97.9Very high94.9Very high15 Ų1571.8 Ų71.88%0.07938%0.375CS..PPolyproline II helixtrans-90.1143168.3-57.3179.8000110.5R124 H126 Y133 P140 G144 K145 D146R124-L153 HydrophobicContact CB-CB 4Å; R124-L153 HydrophobicContact CB-CD1 3.89Å; H126-L153 HydrophobicContact CB-CD2 3.57Å; Y133-L153 HydrophobicContact CD2-CD1 3.66Å; Y133-L153 HydrophobicContact CD2-CD2 3.65Å; Y133-L153 HydrophobicContact CD2-CG 4.33Å; Y133-L153 HydrophobicContact CE2-CD1 4.2Å; Y133-L153 HydrophobicContact CE2-CD2 3.66Å; Y133-L153 HydrophobicContact CG-CD1 3.96Å; P140-L153 HydrophobicContact CB-CD1 3.95Å; P140-L153 HydrophobicContact CG-CD1 3.85Å; G144-L153 PolarHBondContact O-N 3.05Å; K145-L153 WeakPolarHBondContact O-CD1 3.19Å; D146-L153 HydrophobicContact CB-CD2 3.97Å
154T96Very high94.8Very high73 Ų7363.2 Ų63.245%0.44834%0.335SS..BIsolated β-bridgetrans-123.9162.6177.662.10000111.8R124 V125R124-T154 CarbonylContact C-O 3.59Å; R124-T154 WeakPolarHBondContact CA-O 3.44Å; V125-T154 PolarHBondContact N-O 2.74Å; V125-T154 PolarHBondContact O-N 2.83Å
155T94.9Very high94.6Very high80 Ų8068.6 Ų68.649%0.49135%0.349SS..  trans-90.5162.8165.155.50000109.7
156R92.4Very high94.5Very high30 Ų3069.8 Ų69.811%0.11335%0.353CS..  trans-95.2149.8171.8-46.9-160.8179.7132.5-14.7110.3D33 R36 R123 V125 D158 D159D33-R156 IonicContact OD1-CZ 3.58Å; D33-R156 IonicContact OD1-NE 2.49Å; D33-R156 IonicContact OD1-NH2 3.85Å; D33-R156 PolarHBondContact OD1-NH2 2.99Å; D33-R156 IonicContact OD2-NH2 2.69Å; R36-R156 VanDerWaalsContact CZ-CZ 3.43Å; R36-R156 VanDerWaalsContact NH2-NH2 3.19Å; R123-R156 VanDerWaalsContact NH2-CG 3.34Å; V125-R156 HydrophobicContact CG2-CG 4.41Å; R156-D158 WeakPolarHBondContact CB-OD1 3.17Å; R156-D158 PolarHBondContact O-N 3.42Å; R156-D159 VanDerWaalsContact CB-OD2 3.32Å; R156-D159 WeakPolarHBondContact CB-OD2 3.49Å; R156-D159 PolarHBondContact N-OD2 2.88Å; R156-D159 VanDerWaalsContact N-OD2 3.14Å; R156-D159 WeakPolarHBondContact O-CB 3.39Å; R156-D159 PolarHBondContact O-N 2.81Å; R156-D159 VanDerWaalsContact O-N 3.15Å
157K89.3Confident94.4Very high154 Ų15470.8 Ų70.867%0.6736%0.357SS*.G310 helixtrans-61.8-32.3177.3-69.9-173.3178.3-177.70112.1D159K157-D159 PolarHBondContact O-N 2.81Å
158D90.2Very high94.4Very high15 Ų1568.5 Ų68.58%0.0835%0.345CS..G310 helixtrans-83.214.917867.1-44.6000114.1R156 T163 R167R156-D158 WeakPolarHBondContact CB-OD1 3.17Å; R156-D158 PolarHBondContact O-N 3.42Å; D158-T163 HydrophobicContact CB-CG2 3.82Å; D158-R167 PolarHBondContact O-NH1 3.4Å; D158-R167 IonicContact OD2-CZ 3.61Å; D158-R167 VanDerWaalsContact OD2-CZ 3.27Å; D158-R167 IonicContact OD2-NE 3.63Å; D158-R167 IonicContact OD2-NH1 3.68Å; D158-R167 PolarHBondContact OD2-NH1 3.24Å; D158-R167 IonicContact OD2-NH2 2.81Å
159D91.7Very high94.4Very high10 Ų1067.1 Ų67.15%0.05334%0.337CS..G310 helixtrans-93.97.2174.4-68-19.4000113.7I120 R123 R156 K157 R167I120-D159 HydrophobicContact CG2-CB 3.84Å; I120-D159 WeakPolarHBondContact CG2-OD1 3.19Å; R123-D159 IonicContact CZ-OD1 2.71Å; R123-D159 IonicContact CZ-OD2 2.76Å; R123-D159 VanDerWaalsContact CZ-OD2 3.22Å; R123-D159 IonicContact NE-OD1 3.34Å; R123-D159 IonicContact NE-OD2 3.69Å; R123-D159 PolarHBondContact NE-OD2 3.46Å; R123-D159 VanDerWaalsContact NE-OD2 3.09Å; R123-D159 IonicContact NH1-OD1 2.73Å; R123-D159 IonicContact NH2-OD1 2.76Å; R123-D159 PolarHBondContact NH2-OD1 3.18Å; R123-D159 IonicContact NH2-OD2 3.92Å; R123-D159 PolarHBondContact NH2-OD2 2.97Å; R156-D159 VanDerWaalsContact CB-OD2 3.32Å; R156-D159 WeakPolarHBondContact CB-OD2 3.49Å; R156-D159 PolarHBondContact N-OD2 2.88Å; R156-D159 VanDerWaalsContact N-OD2 3.14Å; R156-D159 WeakPolarHBondContact O-CB 3.39Å; R156-D159 PolarHBondContact O-N 2.81Å; R156-D159 VanDerWaalsContact O-N 3.15Å; K157-D159 PolarHBondContact O-N 2.81Å; D159-R167 IonicContact OD1-NH1 2.69Å
160Q91.5Very high94.3Very high127 Ų12766.1 Ų66.159%0.59333%0.327SS*.SBendtrans-69.1138.3168.9-57.8-56.3-41.100110.2E162 T163 V164Q160-E162 VanDerWaalsContact C-N 3.29Å; Q160-E162 PolarHBondContact O-N 3.09Å; Q160-T163 PolarHBondContact O-N 3.3Å; Q160-V164 WeakPolarHBondContact O-CG2 3.34Å; Q160-V164 PolarHBondContact O-N 3.48Å
161E91.4Very high94.3Very high98 Ų9865.2 Ų65.246%0.45831%0.31SS..Hα-helixtrans-51.5-45.1-175.7-179178.5156.700113V117 T163 V164 R165V117-E161 HydrophobicContact CG1-CG 3.83Å; E161-T163 VanDerWaalsContact C-N 3.35Å; E161-T163 PolarHBondContact O-N 2.72Å; E161-V164 WeakPolarHBondContact O-CB 3.5Å; E161-V164 PolarHBondContact O-N 2.83Å; E161-V164 VanDerWaalsContact O-N 3.17Å; E161-R165 WeakPolarHBondContact O-CG 3.18Å; E161-R165 PolarHBondContact O-N 2.78Å; E161-R165 IonicContact OE1-CZ 3.66Å; E161-R165 VanDerWaalsContact OE1-CZ 3.31Å; E161-R165 IonicContact OE1-NE 3.08Å; E161-R165 PolarHBondContact OE1-NE 2.96Å; E161-R165 VanDerWaalsContact OE1-NE 3.08Å; E161-R165 IonicContact OE1-NH2 3.84Å; E161-R165 PolarHBondContact OE1-NH2 3.39Å
162E92.8Very high94.3Very high128 Ų12864.7 Ų64.760%0.59831%0.308SS*.Hα-helixtrans-59-45.5178.6-169.3-164.9149.700111.8Q160 V164 R165 K166Q160-E162 VanDerWaalsContact C-N 3.29Å; Q160-E162 PolarHBondContact O-N 3.09Å; E162-V164 VanDerWaalsContact C-N 3.32Å; E162-V164 PolarHBondContact O-N 3.18Å; E162-R165 PolarHBondContact O-N 3.46Å; E162-K166 PolarHBondContact O-N 2.89Å; E162-K166 WeakPolarHBondContact OE1-CE 3.43Å; E162-K166 IonicContact OE1-NZ 2.68Å; E162-K166 PolarHBondContact OE1-NZ 3.39Å
163T93.5Very high94.3Very high16 Ų1664.5 Ų64.510%0.09831%0.307CS..Hα-helixtrans-66.2-37.5177.5-53.60000111D158 Q160 E161 R165 K166 R167D158-T163 HydrophobicContact CB-CG2 3.82Å; Q160-T163 PolarHBondContact O-N 3.3Å; E161-T163 VanDerWaalsContact C-N 3.35Å; E161-T163 PolarHBondContact O-N 2.72Å; T163-R165 PolarHBondContact O-N 2.95Å; T163-K166 PolarHBondContact O-N 3.23Å; T163-R167 VanDerWaalsContact O-CG 3.24Å; T163-R167 WeakPolarHBondContact O-CG 3.48Å; T163-R167 PolarHBondContact O-N 3.37Å
164V93.5Very high94.3Very high0 Ų067.9 Ų67.90%032%0.323CS..Hα-helixtrans-60.8-44.7175.1172.70000111.6I116 V117 I120 Q160 E161 E162 K166 R167 L168I116-V164 HydrophobicContact CG2-CG1 4.32Å; V117-V164 HydrophobicContact CG2-CG1 4.09Å; I120-V164 HydrophobicContact CB-CG1 4.43Å; I120-V164 HydrophobicContact CB-CG2 3.86Å; I120-V164 HydrophobicContact CD1-CB 4.37Å; I120-V164 HydrophobicContact CD1-CG1 3.55Å; I120-V164 HydrophobicContact CD1-CG2 3.95Å; I120-V164 HydrophobicContact CG2-CG2 3.39Å; Q160-V164 WeakPolarHBondContact O-CG2 3.34Å; Q160-V164 PolarHBondContact O-N 3.48Å; E161-V164 WeakPolarHBondContact O-CB 3.5Å; E161-V164 PolarHBondContact O-N 2.83Å; E161-V164 VanDerWaalsContact O-N 3.17Å; E162-V164 VanDerWaalsContact C-N 3.32Å; E162-V164 PolarHBondContact O-N 3.18Å; V164-K166 VanDerWaalsContact C-N 3.33Å; V164-K166 PolarHBondContact O-N 3Å; V164-R167 WeakPolarHBondContact O-CB 3.26Å; V164-R167 PolarHBondContact O-N 3.18Å; V164-R167 VanDerWaalsContact O-N 3.13Å; V164-L168 HydrophobicContact CG1-CD1 4.49Å; V164-L168 PolarHBondContact O-N 3.24Å
165R94Very high94.3Very high134 Ų13464.9 Ų64.951%0.50631%0.305SS..Hα-helixtrans-61.2-41.1177.3-68.6179.2-175.6-72.40.4111.7E161 E162 T163 R167 L168 V169E161-R165 WeakPolarHBondContact O-CG 3.18Å; E161-R165 PolarHBondContact O-N 2.78Å; E161-R165 IonicContact OE1-CZ 3.66Å; E161-R165 VanDerWaalsContact OE1-CZ 3.31Å; E161-R165 IonicContact OE1-NE 3.08Å; E161-R165 PolarHBondContact OE1-NE 2.96Å; E161-R165 VanDerWaalsContact OE1-NE 3.08Å; E161-R165 IonicContact OE1-NH2 3.84Å; E161-R165 PolarHBondContact OE1-NH2 3.39Å; E162-R165 PolarHBondContact O-N 3.46Å; T163-R165 PolarHBondContact O-N 2.95Å; R165-R167 VanDerWaalsContact C-N 3.34Å; R165-R167 PolarHBondContact O-N 2.93Å; R165-L168 PolarHBondContact O-N 3.49Å; R165-V169 WeakPolarHBondContact O-CG2 3.36Å; R165-V169 PolarHBondContact O-N 3.37Å; R165-V169 VanDerWaalsContact O-N 3.1Å
166K95.3Very high94.5Very high90 Ų9062 Ų6239%0.39129%0.289SS..Hα-helixtrans-61.5-42.2173.5-67.9173.4-172166.30112E162 T163 V164 L168 V169 E170E162-K166 PolarHBondContact O-N 2.89Å; E162-K166 WeakPolarHBondContact OE1-CE 3.43Å; E162-K166 IonicContact OE1-NZ 2.68Å; E162-K166 PolarHBondContact OE1-NZ 3.39Å; T163-K166 PolarHBondContact O-N 3.23Å; V164-K166 VanDerWaalsContact C-N 3.33Å; V164-K166 PolarHBondContact O-N 3Å; K166-L168 VanDerWaalsContact C-N 3.31Å; K166-L168 PolarHBondContact O-N 3.2Å; K166-V169 PolarHBondContact O-N 3.38Å; K166-E170 PolarHBondContact O-N 2.93Å
167R95.5Very high94.7Very high25 Ų2563.4 Ų63.49%0.09430%0.302CS..Hα-helixtrans-65.8-32177.4-67.6166.859.1171.212.6113P9 G56 D158 D159 T163 V164 R165 Y171P9-R167 HydrophobicContact CG-CB 4Å; G56-R167 WeakPolarHBondContact O-CG 3.37Å; D158-R167 PolarHBondContact O-NH1 3.4Å; D158-R167 IonicContact OD2-CZ 3.61Å; D158-R167 VanDerWaalsContact OD2-CZ 3.27Å; D158-R167 IonicContact OD2-NE 3.63Å; D158-R167 IonicContact OD2-NH1 3.68Å; D158-R167 PolarHBondContact OD2-NH1 3.24Å; D158-R167 IonicContact OD2-NH2 2.81Å; D159-R167 IonicContact OD1-NH1 2.69Å; T163-R167 VanDerWaalsContact O-CG 3.24Å; T163-R167 WeakPolarHBondContact O-CG 3.48Å; T163-R167 PolarHBondContact O-N 3.37Å; V164-R167 WeakPolarHBondContact O-CB 3.26Å; V164-R167 PolarHBondContact O-N 3.18Å; V164-R167 VanDerWaalsContact O-N 3.13Å; R165-R167 VanDerWaalsContact C-N 3.34Å; R165-R167 PolarHBondContact O-N 2.93Å; R167-Y171 WeakPolarHBondContact O-CB 3.14Å; R167-Y171 PolarHBondContact O-N 3.46Å
168L96Very high95.2Very high10 Ų1056 Ų565%0.05227%0.27CS..Hα-helixtrans-67.6-43.5172.6-78.4172.5000111.3A8 P9 D113 I116 V117 V164 R165 K166 Y171 H172A8-L168 HydrophobicContact CB-CD2 4.08Å; P9-L168 HydrophobicContact CG-CD2 4.26Å; D113-L168 HydrophobicContact CB-CD1 4.08Å; D113-L168 HydrophobicContact CB-CD2 4.49Å; I116-L168 HydrophobicContact CB-CD1 4.43Å; I116-L168 HydrophobicContact CB-CD2 4.25Å; I116-L168 HydrophobicContact CG1-CD2 4.32Å; I116-L168 HydrophobicContact CG2-CD1 4.18Å; I116-L168 HydrophobicContact CG2-CD2 3.86Å; I116-L168 HydrophobicContact CG2-CG 4.22Å; V117-L168 HydrophobicContact CG2-CD1 4.36Å; V164-L168 HydrophobicContact CG1-CD1 4.49Å; V164-L168 PolarHBondContact O-N 3.24Å; R165-L168 PolarHBondContact O-N 3.49Å; K166-L168 VanDerWaalsContact C-N 3.31Å; K166-L168 PolarHBondContact O-N 3.2Å; L168-Y171 WeakPolarHBondContact O-CB 3.47Å; L168-Y171 PolarHBondContact O-N 3.25Å; L168-H172 PolarHBondContact O-CD2 3.42Å; L168-H172 PolarHBondContact O-N 3.17Å
169V96.1Very high95.6Very high77 Ų7757.5 Ų57.547%0.46728%0.277SS..Hα-helixtrans-59-50173.8174.60000111.1R165 K166 Y171 H172 Q173R165-V169 WeakPolarHBondContact O-CG2 3.36Å; R165-V169 PolarHBondContact O-N 3.37Å; R165-V169 VanDerWaalsContact O-N 3.1Å; K166-V169 PolarHBondContact O-N 3.38Å; V169-Y171 VanDerWaalsContact C-N 3.3Å; V169-Y171 PolarHBondContact O-N 3.1Å; V169-H172 PolarHBondContact O-N 3Å; V169-Q173 HydrophobicContact CG1-CG 4.43Å; V169-Q173 WeakPolarHBondContact O-CB 3.45Å; V169-Q173 WeakPolarHBondContact O-CG 3.43Å; V169-Q173 PolarHBondContact O-N 3.23Å
170E96Very high95.9Very high45 Ų4558.8 Ų58.821%0.2129%0.293CS..Hα-helixtrans-57.7-41.8175.7-77.3-79.4149.500112K166 Q173 M174K166-E170 PolarHBondContact O-N 2.93Å; E170-Q173 PolarHBondContact O-N 2.86Å; E170-M174 WeakPolarHBondContact O-CB 3.38Å; E170-M174 PolarHBondContact O-N 2.69Å
171Y97.2Very high96.2Very high24 Ų2454.4 Ų54.49%0.09427%0.271CS..Iπ-helixtrans-59-52.6175.9165.2-100.3000111.4A8 R167 L168 V169 Q173 T175 A176A8-Y171 HydrophobicContact CB-CD1 3.91Å; A8-Y171 HydrophobicContact CB-CD2 4.43Å; A8-Y171 HydrophobicContact CB-CE1 3.87Å; A8-Y171 HydrophobicContact CB-CE2 4.43Å; A8-Y171 HydrophobicContact CB-CG 4.2Å; A8-Y171 VanDerWaalsContact N-CE2 3.32Å; R167-Y171 WeakPolarHBondContact O-CB 3.14Å; R167-Y171 PolarHBondContact O-N 3.46Å; L168-Y171 WeakPolarHBondContact O-CB 3.47Å; L168-Y171 PolarHBondContact O-N 3.25Å; V169-Y171 VanDerWaalsContact C-N 3.3Å; V169-Y171 PolarHBondContact O-N 3.1Å; Y171-Q173 VanDerWaalsContact C-N 3.28Å; Y171-Q173 PolarHBondContact O-N 3.49Å; Y171-T175 HydrophobicContact CD2-CG2 3.64Å; Y171-T175 HydrophobicContact CE2-CG2 3.76Å; Y171-T175 CarbonylContact O-C 3.58Å; Y171-T175 WeakPolarHBondContact O-CA 3.47Å; Y171-T175 WeakPolarHBondContact O-CB 3.33Å; Y171-T175 PolarHBondContact O-N 3.33Å; Y171-A176 HydrophobicContact CE1-CB 4.21Å; Y171-A176 PolarHBondContact O-N 3.07Å
172H97.6Very high96.6Very high89 Ų8950.1 Ų50.141%0.41225%0.251SS..Iπ-helixtrans-64.8-32.7-177.9-71.5-57.4000112.9D113 L168 V169D113-H172 VanDerWaalsContact CG-NE2 3.28Å; D113-H172 IonicContact OD1-CE1 2.7Å; D113-H172 IonicContact OD1-NE2 3.81Å; D113-H172 PolarHBondContact OD1-NE2 3.1Å; D113-H172 IonicContact OD2-CD2 3.65Å; D113-H172 IonicContact OD2-CE1 2.71Å; D113-H172 IonicContact OD2-NE2 3.18Å; D113-H172 PolarHBondContact OD2-NE2 3.05Å; L168-H172 PolarHBondContact O-CD2 3.42Å; L168-H172 PolarHBondContact O-N 3.17Å; V169-H172 PolarHBondContact O-N 3Å
173Q97.6Very high96.8Very high115 Ų11545.8 Ų45.854%0.53724%0.235SC..Iπ-helixtrans-77.3-43179.8-72.3178.8-1400113.2V169 E170 Y171 P177V169-Q173 HydrophobicContact CG1-CG 4.43Å; V169-Q173 WeakPolarHBondContact O-CB 3.45Å; V169-Q173 WeakPolarHBondContact O-CG 3.43Å; V169-Q173 PolarHBondContact O-N 3.23Å; E170-Q173 PolarHBondContact O-N 2.86Å; Y171-Q173 VanDerWaalsContact C-N 3.28Å; Y171-Q173 PolarHBondContact O-N 3.49Å; Q173-P177 WeakPolarHBondContact O-CG 3.42Å
174M97.4Very high97Very high86 Ų8652.1 Ų52.142%0.42426%0.261SS..Iπ-helixtrans-113.2-37.5-166-59.7-62.7175.800113.3L58 R88 T89 E170L58-M174 HydrophobicContact CD1-CB 4.15Å; R88-M174 CarbonylContact O-C 3.58Å; T89-M174 HydrophobicContact CG2-CB 4.28Å; E170-M174 WeakPolarHBondContact O-CB 3.38Å; E170-M174 PolarHBondContact O-N 2.69Å
175T97Very high97.3Very high9 Ų953.7 Ų53.76%0.05527%0.268CS..Iπ-helixtrans-95.2-41.4-173.3-55.80000112.8L6 R88 Y171 P177 L178L6-T175 HydrophobicContact CD1-CG2 3.73Å; R88-T175 WeakPolarHBondContact CB-OG1 3.35Å; R88-T175 HydrophobicContact CG-CG2 4.44Å; R88-T175 WeakPolarHBondContact O-CA 3.39Å; R88-T175 WeakPolarHBondContact O-CB 3.46Å; R88-T175 PolarHBondContact O-N 3Å; R88-T175 PolarHBondContact O-OG1 3.31Å; Y171-T175 HydrophobicContact CD2-CG2 3.64Å; Y171-T175 HydrophobicContact CE2-CG2 3.76Å; Y171-T175 CarbonylContact O-C 3.58Å; Y171-T175 WeakPolarHBondContact O-CA 3.47Å; Y171-T175 WeakPolarHBondContact O-CB 3.33Å; Y171-T175 PolarHBondContact O-N 3.33Å; T175-P177 VanDerWaalsContact C-CD 3.41Å; T175-P177 VanDerWaalsContact C-N 3.31Å; T175-L178 HydrophobicContact CG2-CD1 4.28Å; T175-L178 WeakPolarHBondContact O-CB 3.27Å; T175-L178 WeakPolarHBondContact O-CG 3.36Å; T175-L178 PolarHBondContact O-N 3.17Å
176A97.5Very high97.5Very high20 Ų2048.7 Ų48.717%0.16526%0.255CS..THydrogen-bonded Turntrans-56.9-34.9177.800000113.6Y171 L178 I179Y171-A176 HydrophobicContact CE1-CB 4.21Å; Y171-A176 PolarHBondContact O-N 3.07Å; A176-L178 PolarHBondContact O-N 3.05Å; A176-I179 HydrophobicContact CB-CD1 4.44Å; A176-I179 VanDerWaalsContact O-CB 3.23Å; A176-I179 WeakPolarHBondContact O-CB 3.41Å; A176-I179 WeakPolarHBondContact O-CG1 3.46Å; A176-I179 PolarHBondContact O-N 3.09Å
177P98.5Very high97.6Very high59 Ų5952.2 Ų52.238%0.38327%0.273SS..Hα-helixtrans-55.9-23.2171.5-28.937.1000115Q173 T175 I179 G180 Y181Q173-P177 WeakPolarHBondContact O-CG 3.42Å; T175-P177 VanDerWaalsContact C-CD 3.41Å; T175-P177 VanDerWaalsContact C-N 3.31Å; P177-I179 PolarHBondContact O-N 3.24Å; P177-G180 PolarHBondContact O-N 2.97Å; P177-G180 VanDerWaalsContact O-N 3.15Å; P177-Y181 PolarHBondContact O-N 2.94Å
178L98.5Very high97.7Very high0 Ų054.2 Ų54.20%030%0.295CS..Hα-helixtrans-65.5-20.6174.6-65.9167.9000112.9L6 P87 I90 A93 T175 A176 G180 Y181 Y182L6-L178 HydrophobicContact CD1-CB 4.02Å; L6-L178 HydrophobicContact CD1-CD1 4.2Å; L6-L178 HydrophobicContact CD2-CB 4.24Å; P87-L178 HydrophobicContact CB-CD1 4.19Å; P87-L178 HydrophobicContact CG-CD1 4.09Å; P87-L178 HydrophobicContact CG-CD2 4.42Å; P87-L178 WeakPolarHBondContact O-CD1 3.45Å; I90-L178 HydrophobicContact CD1-CD2 3.83Å; A93-L178 HydrophobicContact CB-CD2 3.66Å; T175-L178 HydrophobicContact CG2-CD1 4.28Å; T175-L178 WeakPolarHBondContact O-CB 3.27Å; T175-L178 WeakPolarHBondContact O-CG 3.36Å; T175-L178 PolarHBondContact O-N 3.17Å; A176-L178 PolarHBondContact O-N 3.05Å; L178-G180 VanDerWaalsContact C-N 3.33Å; L178-Y181 HydrophobicContact CD2-CG 4.48Å; L178-Y181 PolarHBondContact O-N 3.19Å; L178-Y182 HydrophobicContact CB-CD2 4.2Å; L178-Y182 HydrophobicContact CB-CE2 4.39Å; L178-Y182 HydrophobicContact CD2-CE2 4.2Å; L178-Y182 WeakPolarHBondContact O-CD2 3.45Å; L178-Y182 PolarHBondContact O-N 2.75Å
179I98.3Very high97.8Very high45 Ų4556.8 Ų56.823%0.23132%0.324CS..Hα-helixtrans-57.9-50.6171-67163.4000109.1L6 E108 A176 P177 S183 Y193L6-I179 HydrophobicContact CD2-CB 4.48Å; L6-I179 HydrophobicContact CD2-CG1 3.69Å; E108-I179 HydrophobicContact CG-CG1 4.42Å; E108-I179 WeakPolarHBondContact OE1-CD1 3.44Å; A176-I179 HydrophobicContact CB-CD1 4.44Å; A176-I179 VanDerWaalsContact O-CB 3.23Å; A176-I179 WeakPolarHBondContact O-CB 3.41Å; A176-I179 WeakPolarHBondContact O-CG1 3.46Å; A176-I179 PolarHBondContact O-N 3.09Å; P177-I179 PolarHBondContact O-N 3.24Å; I179-S183 VanDerWaalsContact O-CB 3.26Å; I179-S183 WeakPolarHBondContact O-CB 3.32Å; I179-S183 PolarHBondContact O-N 3.02Å; I179-S183 PolarHBondContact O-OG 3.27Å; I179-Y193 WeakPolarHBondContact CG2-OH 3.35Å
180G98.3Very high97.9Very high37 Ų3757.6 Ų57.638%0.38133%0.326SS..Hα-helixtrans-66.6-36.9177.100000112.8P177 L178 K184P177-G180 PolarHBondContact O-N 2.97Å; P177-G180 VanDerWaalsContact O-N 3.15Å; L178-G180 VanDerWaalsContact C-N 3.33Å; G180-K184 WeakPolarHBondContact O-CG 3.34Å; G180-K184 PolarHBondContact O-N 3.36Å
181Y98.6Very high98Very high35 Ų3556.1 Ų56.114%0.13732%0.32CS..Hα-helixtrans-59.5-55.6175.2-174.1-83.2000111.5I90 A93 D94 P177 L178 K184 E185I90-Y181 HydrophobicContact CD1-CD2 3.62Å; I90-Y181 HydrophobicContact CD1-CG 4.02Å; I90-Y181 HydrophobicContact CG2-CD2 4.33Å; I90-Y181 HydrophobicContact CG2-CE2 4.33Å; A93-Y181 HydrophobicContact CB-CD1 4.18Å; A93-Y181 HydrophobicContact CB-CE1 3.79Å; A93-Y181 HydrophobicContact CB-CE2 4.35Å; D94-Y181 VanDerWaalsContact OD1-CE2 3.24Å; D94-Y181 WeakPolarHBondContact OD1-CE2 3.33Å; D94-Y181 PolarHBondContact OD1-OH 3.35Å; P177-Y181 PolarHBondContact O-N 2.94Å; L178-Y181 HydrophobicContact CD2-CG 4.48Å; L178-Y181 PolarHBondContact O-N 3.19Å; Y181-K184 PolarHBondContact O-N 3.35Å; Y181-E185 HydrophobicContact CD1-CG 4.14Å; Y181-E185 HydrophobicContact CE1-CG 3.9Å; Y181-E185 PolarHBondContact O-N 3.27Å; Y181-E185 VanDerWaalsContact O-N 3.1Å
182Y98.4Very high98Very high9 Ų961 Ų614%0.03534%0.341CS..Hα-helixtrans-77-23.2-175.9-75.3-63.9000113.9I4 P87 A93 V106 L178 K184 E185 A186I4-Y182 HydrophobicContact CD1-CE1 3.89Å; I4-Y182 HydrophobicContact CD1-CE2 3.92Å; I4-Y182 WeakPolarHBondContact CD1-OH 3.41Å; P87-Y182 HydrophobicContact CG-CE2 3.89Å; P87-Y182 VanDerWaalsContact CG-OH 3.27Å; P87-Y182 WeakPolarHBondContact CG-OH 3.4Å; A93-Y182 HydrophobicContact CB-CE2 4.46Å; V106-Y182 HydrophobicContact CB-CG 4.44Å; V106-Y182 HydrophobicContact CG1-CD2 4.17Å; V106-Y182 HydrophobicContact CG1-CG 4.08Å; V106-Y182 HydrophobicContact CG2-CD1 3.62Å; V106-Y182 HydrophobicContact CG2-CD2 4.36Å; V106-Y182 HydrophobicContact CG2-CE1 4.16Å; V106-Y182 HydrophobicContact CG2-CG 3.74Å; L178-Y182 HydrophobicContact CB-CD2 4.2Å; L178-Y182 HydrophobicContact CB-CE2 4.39Å; L178-Y182 HydrophobicContact CD2-CE2 4.2Å; L178-Y182 WeakPolarHBondContact O-CD2 3.45Å; L178-Y182 PolarHBondContact O-N 2.75Å; Y182-K184 VanDerWaalsContact C-N 3.34Å; Y182-E185 HydrophobicContact CD1-CB 4.41Å; Y182-E185 HydrophobicContact CD1-CG 4.5Å; Y182-E185 PolarHBondContact O-N 3.28Å; Y182-A186 WeakPolarHBondContact O-CB 3.44Å; Y182-A186 PolarHBondContact O-N 2.93Å
183S98.2Very high98.1Very high37 Ų3759.3 Ų59.326%0.25933%0.332SS..Hα-helixtrans-60.9-45.1167.7-61.50000110.7I179 A186 E187I179-S183 VanDerWaalsContact O-CB 3.26Å; I179-S183 WeakPolarHBondContact O-CB 3.32Å; I179-S183 PolarHBondContact O-N 3.02Å; I179-S183 PolarHBondContact O-OG 3.27Å; S183-A186 PolarHBondContact O-N 3.44Å; S183-E187 WeakPolarHBondContact O-CG 3.43Å; S183-E187 PolarHBondContact O-N 3.12Å
184K98.4Very high98.1Very high148 Ų14854.8 Ų54.864%0.64331%0.314SS*.Hα-helixtrans-65.5-40.7176-70.5174.7-178.1179.90112.8G180 Y181 Y182 A186 E187 A188G180-K184 WeakPolarHBondContact O-CG 3.34Å; G180-K184 PolarHBondContact O-N 3.36Å; Y181-K184 PolarHBondContact O-N 3.35Å; Y182-K184 VanDerWaalsContact C-N 3.34Å; K184-A186 VanDerWaalsContact C-N 3.25Å; K184-A186 PolarHBondContact O-N 3.31Å; K184-E187 PolarHBondContact O-N 2.95Å; K184-A188 WeakPolarHBondContact O-CB 2.97Å; K184-A188 PolarHBondContact O-N 3.42Å
185E98.3Very high98.2Very high34 Ų3456.3 Ų56.316%0.15932%0.318CS..Hα-helixtrans-63.3-34.3174.7-69-66.9143.500111.5K97 Y181 Y182 A188 G189 N190 T191K97-E185 IonicContact NZ-OE1 3.92Å; K97-E185 PolarHBondContact NZ-OE1 3.08Å; K97-E185 IonicContact NZ-OE2 3.58Å; Y181-E185 HydrophobicContact CD1-CG 4.14Å; Y181-E185 HydrophobicContact CE1-CG 3.9Å; Y181-E185 PolarHBondContact O-N 3.27Å; Y181-E185 VanDerWaalsContact O-N 3.1Å; Y182-E185 HydrophobicContact CD1-CB 4.41Å; Y182-E185 HydrophobicContact CD1-CG 4.5Å; Y182-E185 PolarHBondContact O-N 3.28Å; E185-A188 PolarHBondContact O-N 3.02Å; E185-G189 PolarHBondContact O-N 2.84Å; E185-N190 HydrophobicContact CB-CB 4.39Å; E185-N190 WeakPolarHBondContact O-CB 3.47Å; E185-N190 PolarHBondContact O-N 3.15Å; E185-N190 WeakPolarHBondContact OE2-CB 3.4Å; E185-N190 PolarHBondContact OE2-ND2 3.32Å; E185-T191 HydrophobicContact CB-CG2 4.12Å
186A98.4Very high98.2Very high28 Ų2856 Ų5623%0.23132%0.317CS..Hα-helixtrans-71.8-41.1174.700000113Y182 S183 K184 A188 G189 T191Y182-A186 WeakPolarHBondContact O-CB 3.44Å; Y182-A186 PolarHBondContact O-N 2.93Å; S183-A186 PolarHBondContact O-N 3.44Å; K184-A186 VanDerWaalsContact C-N 3.25Å; K184-A186 PolarHBondContact O-N 3.31Å; A186-A188 PolarHBondContact O-N 3.29Å; A186-G189 WeakPolarHBondContact O-CA 3.33Å; A186-G189 PolarHBondContact O-N 3.14Å; A186-T191 VanDerWaalsContact CA-O 3.3Å; A186-T191 WeakPolarHBondContact CA-O 3.45Å; A186-T191 HydrophobicContact CB-CG2 4.04Å; A186-T191 WeakPolarHBondContact CB-O 3.43Å
187E98.2Very high98.2Very high165 Ų16558 Ų5877%0.77133%0.325SS*.Hα-helixtrans-59-36.3171.8-73.1171.1-17300112S183 K184 G189S183-E187 WeakPolarHBondContact O-CG 3.43Å; S183-E187 PolarHBondContact O-N 3.12Å; K184-E187 PolarHBondContact O-N 2.95Å; E187-G189 PolarHBondContact O-N 2.49Å
188A97.9Very high98.1Very high67 Ų6755.5 Ų55.555%0.55431%0.309SS*.THydrogen-bonded Turntrans-75.3-4.8174.200000113.8K184 E185 A186 N190K184-A188 WeakPolarHBondContact O-CB 2.97Å; K184-A188 PolarHBondContact O-N 3.42Å; E185-A188 PolarHBondContact O-N 3.02Å; A186-A188 PolarHBondContact O-N 3.29Å; A188-N190 VanDerWaalsContact C-N 3.34Å
189G97.7Very high97.9Very high64 Ų6458.4 Ų58.466%0.6633%0.327SS*.THydrogen-bonded Turntrans78.112.5-179.300000114.9E185 A186 E187E185-G189 PolarHBondContact O-N 2.84Å; A186-G189 WeakPolarHBondContact O-CA 3.33Å; A186-G189 PolarHBondContact O-N 3.14Å; E187-G189 PolarHBondContact O-N 2.49Å
190N97.6Very high97.8Very high93 Ų9359.5 Ų59.550%0.49733%0.33SS..SBendtrans-83.1-18.1-178-61.6-30.4000113E185 A188E185-N190 HydrophobicContact CB-CB 4.39Å; E185-N190 WeakPolarHBondContact O-CB 3.47Å; E185-N190 PolarHBondContact O-N 3.15Å; E185-N190 WeakPolarHBondContact OE2-CB 3.4Å; E185-N190 PolarHBondContact OE2-ND2 3.32Å; A188-N190 VanDerWaalsContact C-N 3.34Å
191T98.2Very high97.5Very high15 Ų1561.4 Ų61.49%0.09234%0.336CS..SBendtrans-154.6165.1177.9-163.60000111.5V103 D104 V106 E185 A186V103-T191 WeakPolarHBondContact O-CB 3.38Å; V103-T191 PolarHBondContact O-OG1 2.7Å; D104-T191 PolarHBondContact O-OG1 3.28Å; V106-T191 HydrophobicContact CG2-CG2 4.07Å; E185-T191 HydrophobicContact CB-CG2 4.12Å; A186-T191 VanDerWaalsContact CA-O 3.3Å; A186-T191 WeakPolarHBondContact CA-O 3.45Å; A186-T191 HydrophobicContact CB-CG2 4.04Å; A186-T191 WeakPolarHBondContact CB-O 3.43Å
192K98.4Very high97.2Very high125 Ų12561.3 Ų61.354%0.54334%0.339SS..EExtended strand (participates in β ladder)trans-99.1118.6167.7-67176.4-177.4175.80109.7D104 Y105 V106D104-K192 PolarHBondContact O-N 3.32Å; Y105-K192 CarbonylContact C-O 3.57Å; Y105-K192 VanDerWaalsContact CA-O 3.32Å; Y105-K192 WeakPolarHBondContact CA-O 3.32Å; Y105-K192 HydrophobicContact CD1-CB 3.8Å; Y105-K192 HydrophobicContact CD1-CD 4.12Å; Y105-K192 HydrophobicContact CE1-CB 4.04Å; Y105-K192 HydrophobicContact CE1-CD 3.49Å; Y105-K192 VanDerWaalsContact CE1-CD 3.49Å; Y105-K192 HydrophobicContact CE1-CG 4.42Å; Y105-K192 HydrophobicContact CG-CB 4.48Å; Y105-K192 PolarHBondContact OH-NZ 3.29Å; V106-K192 PolarHBondContact N-O 2.93Å
193Y98.6Very high97Very high55 Ų5564.3 Ų64.322%0.21637%0.365CS..EExtended strand (participates in β ladder)trans-97.5131.1175.7-171.1-85.7000110.8V106 E108 I179 K195V106-Y193 HydrophobicContact CB-CD2 3.89Å; V106-Y193 HydrophobicContact CB-CE2 4.43Å; V106-Y193 HydrophobicContact CG1-CD2 3.83Å; V106-Y193 HydrophobicContact CG1-CE2 3.87Å; E108-Y193 HydrophobicContact CB-CE1 4.35Å; E108-Y193 HydrophobicContact CB-CE2 4.49Å; E108-Y193 VanDerWaalsContact CB-OH 3.29Å; E108-Y193 WeakPolarHBondContact CB-OH 2.99Å; E108-Y193 PolarHBondContact OE2-OH 3.32Å; I179-Y193 WeakPolarHBondContact CG2-OH 3.35Å; Y193-K195 HydrophobicContact CE1-CB 4.48Å
194A98.3Very high97Very high19 Ų1967.4 Ų67.416%0.15738%0.376CS..EExtended strand (participates in β ladder)trans-136.6129.5173.400000111.1V106 L107 E108 I212V106-A194 PolarHBondContact O-N 2.92Å; L107-A194 WeakPolarHBondContact CA-O 3.43Å; L107-A194 HydrophobicContact CD2-CB 4.09Å; E108-A194 PolarHBondContact N-O 2.91Å; A194-I212 HydrophobicContact CB-CD1 3.9Å; A194-I212 HydrophobicContact CB-CG1 4.25Å; A194-I212 HydrophobicContact CB-CG2 3.7Å
195K98.1Very high96.9Very high119 Ų11960.5 Ų60.552%0.51735%0.346SS..EExtended strand (participates in β ladder)trans-90131.1171.2-174170.2-169.6-177.20110E108 D110 Y193E108-K195 WeakPolarHBondContact OE2-CD 3.04Å; E108-K195 WeakPolarHBondContact OE2-CG 3.24Å; D110-K195 HydrophobicContact CB-CG 4.36Å; D110-K195 WeakPolarHBondContact OD2-CE 3.25Å; D110-K195 IonicContact OD2-NZ 3.76Å; D110-K195 PolarHBondContact OD2-NZ 3.15Å; Y193-K195 HydrophobicContact CE1-CB 4.48Å
196V97.9Very high96.8Very high3 Ų363.2 Ų63.22%0.01836%0.355CS..EExtended strand (participates in β ladder)trans-121.5125.6-176.1-178.10000108.6E108 F109 D110 G198 V205 L209 I212E108-V196 PolarHBondContact O-N 3.25Å; F109-V196 HydrophobicContact CD1-CB 4.47Å; F109-V196 HydrophobicContact CD1-CG1 4.33Å; F109-V196 HydrophobicContact CE1-CB 4.47Å; F109-V196 HydrophobicContact CE1-CG1 4.14Å; D110-V196 PolarHBondContact N-O 3.36Å; V196-G198 PolarHBondContact O-N 2.96Å; V196-V205 HydrophobicContact CG1-CG1 3.75Å; V196-L209 HydrophobicContact CG2-CD2 3.99Å; V196-I212 HydrophobicContact CG2-CD1 3.89Å
197D97.5Very high96.7Very high62 Ų6263.7 Ų63.733%0.33236%0.359SS..EExtended strand (participates in β ladder)trans-70.8100.7172.9177.51.3000109.7T199 K200D197-T199 PolarHBondContact O-N 3.31Å; D197-T199 WeakPolarHBondContact OD1-CA 3.47Å; D197-T199 VanDerWaalsContact OD1-CB 3.26Å; D197-T199 WeakPolarHBondContact OD1-CB 3.29Å; D197-T199 WeakPolarHBondContact OD1-CG2 3.39Å; D197-T199 PolarHBondContact OD1-N 3.48Å; D197-T199 PolarHBondContact OD1-OG1 3.24Å; D197-T199 PolarHBondContact OD2-OG1 3.1Å; D197-K200 HydrophobicContact CB-CD 4.22Å; D197-K200 HydrophobicContact CB-CG 4.34Å; D197-K200 WeakPolarHBondContact OD2-CE 3.32Å
198G95.9Very high96.7Very high6 Ų657.6 Ų57.66%0.06233%0.332CS..THydrogen-bonded Turntrans-78.6-0.1179.800000113.5D110 R119 V196D110-G198 PolarHBondContact O-N 3.38Å; R119-G198 VanDerWaalsContact CZ-O 3.28Å; R119-G198 PolarHBondContact NH1-O 3.34Å; R119-G198 PolarHBondContact NH2-O 3.49Å; V196-G198 PolarHBondContact O-N 2.96Å
199T94.8Very high96.7Very high60 Ų6054.4 Ų54.437%0.36831%0.305SS..THydrogen-bonded Turntrans-79.3-23.3177.574.50000112.6V111 L115 D197V111-T199 HydrophobicContact CG1-CG2 4.48Å; L115-T199 HydrophobicContact CD1-CG2 4.03Å; D197-T199 PolarHBondContact O-N 3.31Å; D197-T199 WeakPolarHBondContact OD1-CA 3.47Å; D197-T199 VanDerWaalsContact OD1-CB 3.26Å; D197-T199 WeakPolarHBondContact OD1-CB 3.29Å; D197-T199 WeakPolarHBondContact OD1-CG2 3.39Å; D197-T199 PolarHBondContact OD1-N 3.48Å; D197-T199 PolarHBondContact OD1-OG1 3.24Å; D197-T199 PolarHBondContact OD2-OG1 3.1Å
200K95.3Very high96.6Very high68 Ų6854.6 Ų54.630%0.29629%0.289SS..SBendtrans-63.4159.2178.8-66.5175.9-176.71770113.5D197 E204 V205 D208D197-K200 HydrophobicContact CB-CD 4.22Å; D197-K200 HydrophobicContact CB-CG 4.34Å; D197-K200 WeakPolarHBondContact OD2-CE 3.32Å; K200-E204 HydrophobicContact CB-CB 4.19Å; K200-E204 HydrophobicContact CD-CB 4.39Å; K200-V205 HydrophobicContact CB-CG2 3.79Å; K200-D208 IonicContact NZ-OD2 3.19Å; K200-D208 PolarHBondContact NZ-OD2 3.5Å
201P93.3Very high96.6Very high78 Ų7857.8 Ų57.851%0.50630%0.298SS..  trans-53.8146.9169.6-26.136000112.6A203 E204 V205P201-A203 PolarHBondContact O-N 2.94Å; P201-A203 VanDerWaalsContact O-N 3.09Å; P201-E204 WeakPolarHBondContact CG-OE1 3.43Å; P201-E204 PolarHBondContact O-N 3.17Å; P201-V205 PolarHBondContact O-N 3.43Å; P201-V205 VanDerWaalsContact O-N 3.11Å
202V92.4Very high96.5Very high33 Ų3359.8 Ų59.820%0.231%0.308CS..Hα-helixtrans-51-41.4-176.3173.40000112.4T15 Q16 N138 R206T15-V202 HydrophobicContact CG2-CG1 3.83Å; T15-V202 HydrophobicContact CG2-CG2 4.16Å; Q16-V202 PolarHBondContact NE2-O 3.13Å; N138-V202 HydrophobicContact CB-CG2 4.42Å; V202-R206 VanDerWaalsContact O-CG 3.3Å; V202-R206 WeakPolarHBondContact O-CG 3.48Å; V202-R206 PolarHBondContact O-N 3.27Å
203A94.1Very high96.4Very high71 Ų7154.3 Ų54.359%0.58728%0.284SS*.Hα-helixtrans-67.1-36.4-179.500000113.4P201 R206 A207P201-A203 PolarHBondContact O-N 2.94Å; P201-A203 VanDerWaalsContact O-N 3.09Å; A203-R206 PolarHBondContact O-N 3.43Å; A203-A207 PolarHBondContact O-N 3.48Å; A203-A207 VanDerWaalsContact O-N 3.07Å
204E96.8Very high96Very high102 Ų10256.2 Ų56.248%0.47732%0.321SS..Hα-helixtrans-71.4-42.4177.2-70.2-179.7-135.300111.2K200 P201 R206 A207 D208K200-E204 HydrophobicContact CB-CB 4.19Å; K200-E204 HydrophobicContact CD-CB 4.39Å; P201-E204 WeakPolarHBondContact CG-OE1 3.43Å; P201-E204 PolarHBondContact O-N 3.17Å; E204-R206 VanDerWaalsContact C-N 3.26Å; E204-R206 PolarHBondContact O-N 3.41Å; E204-A207 PolarHBondContact O-N 2.97Å; E204-A207 VanDerWaalsContact O-N 3.14Å; E204-D208 PolarHBondContact O-N 2.95Å
205V96.6Very high95.9Very high4 Ų458.1 Ų58.12%0.02433%0.329CS..Hα-helixtrans-59-40.5173.7179.50000110.8Q16 F109 V196 K200 P201 D208 L209Q16-V205 HydrophobicContact CG-CG1 3.82Å; F109-V205 HydrophobicContact CE1-CG1 3.94Å; V196-V205 HydrophobicContact CG1-CG1 3.75Å; K200-V205 HydrophobicContact CB-CG2 3.79Å; P201-V205 PolarHBondContact O-N 3.43Å; P201-V205 VanDerWaalsContact O-N 3.11Å; V205-D208 PolarHBondContact O-N 3.18Å; V205-L209 HydrophobicContact CG1-CD1 4.04Å; V205-L209 HydrophobicContact CG1-CG 4.44Å; V205-L209 WeakPolarHBondContact O-CB 3.48Å; V205-L209 VanDerWaalsContact O-CG 3.22Å; V205-L209 WeakPolarHBondContact O-CG 3.34Å; V205-L209 PolarHBondContact O-N 3Å
206R96.3Very high95.7Very high90 Ų9054.8 Ų54.834%0.3432%0.319SS..Hα-helixtrans-60.3-47174-73.6175.3-177.7169.2-1.7111.9F19 V202 A203 E204 D208 L209 E210F19-R206 HydrophobicContact CB-CG 4.2Å; F19-R206 HydrophobicContact CD1-CB 4.34Å; F19-R206 HydrophobicContact CD1-CG 3.95Å; F19-R206 HydrophobicContact CD2-CG 4.18Å; F19-R206 HydrophobicContact CE1-CB 4.41Å; F19-R206 HydrophobicContact CG-CB 4.46Å; F19-R206 HydrophobicContact CG-CG 3.8Å; V202-R206 VanDerWaalsContact O-CG 3.3Å; V202-R206 WeakPolarHBondContact O-CG 3.48Å; V202-R206 PolarHBondContact O-N 3.27Å; A203-R206 PolarHBondContact O-N 3.43Å; E204-R206 VanDerWaalsContact C-N 3.26Å; E204-R206 PolarHBondContact O-N 3.41Å; R206-D208 VanDerWaalsContact C-N 3.29Å; R206-D208 PolarHBondContact O-N 3.3Å; R206-L209 PolarHBondContact O-N 3.19Å; R206-E210 WeakPolarHBondContact O-CG 3.29Å; R206-E210 PolarHBondContact O-N 3.04Å
207A97.1Very high95.6Very high38 Ų3857.7 Ų57.731%0.31434%0.336SS..Hα-helixtrans-63-3617900000112.4A203 E204 K211A203-A207 PolarHBondContact O-N 3.48Å; A203-A207 VanDerWaalsContact O-N 3.07Å; E204-A207 PolarHBondContact O-N 2.97Å; E204-A207 VanDerWaalsContact O-N 3.14Å; A207-K211 WeakPolarHBondContact O-CG 3.35Å; A207-K211 PolarHBondContact O-N 2.76Å
208D97.7Very high95.5Very high38 Ų3857.5 Ų57.520%0.20334%0.336CS..Hα-helixtrans-66.9-43.5173.8-73.5-13.7000111.2K200 E204 V205 R206 E210 K211 I212K200-D208 IonicContact NZ-OD2 3.19Å; K200-D208 PolarHBondContact NZ-OD2 3.5Å; E204-D208 PolarHBondContact O-N 2.95Å; V205-D208 PolarHBondContact O-N 3.18Å; R206-D208 VanDerWaalsContact C-N 3.29Å; R206-D208 PolarHBondContact O-N 3.3Å; D208-E210 PolarHBondContact O-N 3.43Å; D208-K211 PolarHBondContact O-N 3.46Å; D208-K211 IonicContact OD1-NZ 2.77Å; D208-I212 WeakPolarHBondContact O-CD1 3.42Å; D208-I212 VanDerWaalsContact O-CG1 3.3Å; D208-I212 WeakPolarHBondContact O-CG1 3.44Å; D208-I212 PolarHBondContact O-N 2.92Å; D208-I212 VanDerWaalsContact O-N 3.09Å
209L98Very high95.5Very high0 Ų060.7 Ų60.70%035%0.353CS..Hα-helixtrans-62.7-39.6176.2-70.3168.6000112.8Q16 F19 I20 L107 F109 V196 V205 R206 I212 L213Q16-L209 HydrophobicContact CB-CD1 3.68Å; Q16-L209 HydrophobicContact CG-CD1 3.89Å; F19-L209 HydrophobicContact CE1-CB 4.29Å; I20-L209 HydrophobicContact CD1-CD1 4.5Å; L107-L209 HydrophobicContact CD1-CD2 3.77Å; F109-L209 HydrophobicContact CE1-CD1 4.25Å; F109-L209 HydrophobicContact CZ-CD1 4.05Å; F109-L209 HydrophobicContact CZ-CD2 3.97Å; V196-L209 HydrophobicContact CG2-CD2 3.99Å; V205-L209 HydrophobicContact CG1-CD1 4.04Å; V205-L209 HydrophobicContact CG1-CG 4.44Å; V205-L209 WeakPolarHBondContact O-CB 3.48Å; V205-L209 VanDerWaalsContact O-CG 3.22Å; V205-L209 WeakPolarHBondContact O-CG 3.34Å; V205-L209 PolarHBondContact O-N 3Å; R206-L209 PolarHBondContact O-N 3.19Å; L209-I212 PolarHBondContact O-N 2.69Å; L209-L213 WeakPolarHBondContact O-CB 3.43Å; L209-L213 WeakPolarHBondContact O-CG 3.41Å; L209-L213 PolarHBondContact O-N 3.08Å
210E96.1Very high95.5Very high68 Ų6860.7 Ų60.732%0.31835%0.352SS..Hα-helixtrans-58.7-48.1173.3-75.2-172.3148.200111.3F19 K23 R206 D208 I212 L213 G214F19-E210 HydrophobicContact CE1-CG 4.02Å; F19-E210 HydrophobicContact CE2-CG 4.32Å; F19-E210 HydrophobicContact CZ-CG 3.37Å; F19-E210 WeakPolarHBondContact CZ-OE1 3.46Å; K23-E210 IonicContact NZ-OE1 3.89Å; K23-E210 PolarHBondContact NZ-OE1 2.93Å; R206-E210 WeakPolarHBondContact O-CG 3.29Å; R206-E210 PolarHBondContact O-N 3.04Å; D208-E210 PolarHBondContact O-N 3.43Å; E210-I212 VanDerWaalsContact C-N 3.27Å; E210-I212 PolarHBondContact O-N 3.37Å; E210-L213 PolarHBondContact O-N 3.36Å; E210-G214 PolarHBondContact O-N 3.06Å; E210-G214 VanDerWaalsContact O-OXT 3.11Å
211K97.1Very high95.5Very high160 Ų16060.2 Ų60.270%0.69636%0.356SS*.Hα-helixtrans-61.6-35.5178.5-67167.3-168.2164.90112.9A207 D208A207-K211 WeakPolarHBondContact O-CG 3.35Å; A207-K211 PolarHBondContact O-N 2.76Å; D208-K211 PolarHBondContact O-N 3.46Å; D208-K211 IonicContact OD1-NZ 2.77Å
212I96.8Very high95.7Very high56 Ų5658.8 Ų58.829%0.28734%0.344SS..Hα-helixtrans-72-43.1-179.8-69.3161000111.3Y105 L107 A194 V196 D208 L209 E210Y105-I212 HydrophobicContact CD1-CG2 4.38Å; L107-I212 HydrophobicContact CD2-CG2 3.87Å; A194-I212 HydrophobicContact CB-CD1 3.9Å; A194-I212 HydrophobicContact CB-CG1 4.25Å; A194-I212 HydrophobicContact CB-CG2 3.7Å; V196-I212 HydrophobicContact CG2-CD1 3.89Å; D208-I212 WeakPolarHBondContact O-CD1 3.42Å; D208-I212 VanDerWaalsContact O-CG1 3.3Å; D208-I212 WeakPolarHBondContact O-CG1 3.44Å; D208-I212 PolarHBondContact O-N 2.92Å; D208-I212 VanDerWaalsContact O-N 3.09Å; L209-I212 PolarHBondContact O-N 2.69Å; E210-I212 VanDerWaalsContact C-N 3.27Å; E210-I212 PolarHBondContact O-N 3.37Å
213L96.3Very high96Very high10 Ų1061 Ų615%0.05236%0.356CS..Hα-helixtrans-86.5-19.7-172.7-66.3174.2000113.1I3 I20 Y24 Y105 L107 L209 E210I3-L213 HydrophobicContact CD1-CD1 4.1Å; I3-L213 HydrophobicContact CD1-CD2 3.86Å; I20-L213 HydrophobicContact CD1-CD1 4.42Å; I20-L213 HydrophobicContact CG1-CD1 4.21Å; Y24-L213 HydrophobicContact CD2-CD1 4.29Å; Y24-L213 HydrophobicContact CE1-CB 4.28Å; Y24-L213 HydrophobicContact CE2-CB 4.07Å; Y24-L213 HydrophobicContact CE2-CD1 3.55Å; Y24-L213 HydrophobicContact CE2-CG 4.46Å; Y24-L213 VanDerWaalsContact OH-CB 3.23Å; Y24-L213 WeakPolarHBondContact OH-CB 3.28Å; Y105-L213 HydrophobicContact CD1-CD2 3.63Å; Y105-L213 HydrophobicContact CD2-CD2 3.81Å; Y105-L213 HydrophobicContact CE1-CD2 3.9Å; Y105-L213 HydrophobicContact CE2-CD2 4.13Å; Y105-L213 HydrophobicContact CG-CD2 3.57Å; L107-L213 HydrophobicContact CD1-CD1 4.3Å; L107-L213 HydrophobicContact CD1-CD2 4.33Å; L209-L213 WeakPolarHBondContact O-CB 3.43Å; L209-L213 WeakPolarHBondContact O-CG 3.41Å; L209-L213 PolarHBondContact O-N 3.08Å; E210-L213 PolarHBondContact O-N 3.36Å
214G89Confident96.2Very high95 Ų9560.1 Ų60.198%0.97934%0.335SS*.  trans940179.400000113.4Y24 E210Y24-G214 PolarHBondContact OH-OXT 2.68Å; E210-G214 PolarHBondContact O-N 3.06Å; E210-G214 VanDerWaalsContact O-OXT 3.11Å

Retrieved 214 of 214 residues in 95.1 ms (Link to these results)

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