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2'-deoxynucleoside 5'-phosphate N-hydrolase 1

Catalyzes the cleavage of the N-glycosidic bond of deoxyribonucleoside 5'-monophosphates to yield deoxyribose 5-phosphate and a purine or pyrimidine base. Deoxyribonucleoside 5'-monophosphates containing purine bases are preferred to those containing pyrimidine bases.

AlphaFold DB , UniProt , Accession A0A060YEQ1, Species ONCMY (Oncorhynchus mykiss, Rainbow trout), Gene dnph1, Length 145 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
1M93.3Very high94.5Very high93 Ų9334.9 Ų34.946%0.45817%0.174SC..  0129.30-179.9170.25000107.3I3 Y29 G30 E31 D69 V70 F139M1-I3 HydrophobicContact CE-CD1 4.23Å; M1-I3 HydrophobicContact CE-CG1 4.42Å; M1-I3 HydrophobicContact CG-CG1 4.27Å; M1-Y29 WeakPolarHBondContact CE-O 3.38Å; M1-G30 CarbonylContact O-C 3.57Å; M1-G30 VanDerWaalsContact O-CA 3.23Å; M1-G30 WeakPolarHBondContact O-CA 3.21Å; M1-E31 PolarHBondContact O-N 3.19Å; M1-D69 WeakPolarHBondContact CA-OD2 3.43Å; M1-D69 HydrophobicContact CG-CB 3.91Å; M1-V70 HydrophobicContact CG-CG1 4.3Å; M1-V70 HydrophobicContact SD-CG1 3.98Å; M1-F139 HydrophobicContact CE-CD1 3.45Å; M1-F139 VanDerWaalsContact CE-CD1 3.45Å; M1-F139 HydrophobicContact CE-CE1 3.32Å; M1-F139 HydrophobicContact CE-CZ 4.41Å; M1-F139 HydrophobicContact SD-CD1 4.11Å; M1-F139 HydrophobicContact SD-CE1 3.81Å
2Q97.5Very high94Very high60 Ų6032.9 Ų32.928%0.2817%0.169SC..EExtended strand (participates in β ladder)trans-95.6125.5174.9-67.8178.193.500108.9L33 M67 D69 V70Q2-L33 HydrophobicContact CB-CD1 4.32Å; Q2-M67 PolarHBondContact NE2-O 3.38Å; Q2-D69 PolarHBondContact N-OD2 3.41Å; Q2-D69 PolarHBondContact O-N 3.23Å; Q2-V70 PolarHBondContact O-N 3.2Å
3I98.4Very high93.7Very high0 Ų032.2 Ų32.20%016%0.163CC..EExtended strand (participates in β ladder)trans-115126.7-176.4-55.9168.9000108.2M1 L26 E31 V32 L33 V70 I72 F139M1-I3 HydrophobicContact CE-CD1 4.23Å; M1-I3 HydrophobicContact CE-CG1 4.42Å; M1-I3 HydrophobicContact CG-CG1 4.27Å; I3-L26 HydrophobicContact CD1-CB 4.21Å; I3-L26 WeakPolarHBondContact CD1-O 3.23Å; I3-L26 HydrophobicContact CG2-CD1 4.05Å; I3-L26 HydrophobicContact CG2-CD2 4.5Å; I3-E31 PolarHBondContact N-O 3.37Å; I3-V32 HydrophobicContact CB-CG2 4.43Å; I3-V32 WeakPolarHBondContact O-CA 3.22Å; I3-L33 PolarHBondContact O-N 3.33Å; I3-V70 WeakPolarHBondContact CA-O 3.45Å; I3-V70 HydrophobicContact CB-CG1 4.29Å; I3-V70 HydrophobicContact CG1-CG1 3.81Å; I3-V70 HydrophobicContact CG2-CG1 4.22Å; I3-I72 HydrophobicContact CG2-CG1 3.93Å; I3-F139 HydrophobicContact CD1-CE1 4.23Å; I3-F139 HydrophobicContact CD1-CZ 3.96Å
4Y98.4Very high93.5Very high1 Ų139 Ų390%0.00419%0.194CC..EExtended strand (participates in β ladder)trans-99.5120.5170-165.2-79.3000109.2C6 T34 D61 W64 L65 V70 I71 I72 E85Y4-C6 VanDerWaalsContact CD1-SG 3.57Å; Y4-C6 VanDerWaalsContact CE1-SG 3.56Å; Y4-T34 HydrophobicContact CD1-CG2 4.34Å; Y4-T34 HydrophobicContact CD2-CG2 3.83Å; Y4-T34 HydrophobicContact CE1-CG2 3.98Å; Y4-T34 HydrophobicContact CE2-CG2 3.43Å; Y4-T34 VanDerWaalsContact CE2-CG2 3.43Å; Y4-T34 HydrophobicContact CG-CG2 4.28Å; Y4-D61 WeakPolarHBondContact CE2-O 3.35Å; Y4-D61 WeakPolarHBondContact OH-CB 3.44Å; Y4-W64 HydrophobicContact CD2-CB 3.87Å; Y4-W64 HydrophobicContact CE2-CB 3.71Å; Y4-L65 HydrophobicContact CD1-CD1 3.7Å; Y4-L65 HydrophobicContact CD2-CB 4.24Å; Y4-L65 HydrophobicContact CD2-CD1 4.07Å; Y4-L65 HydrophobicContact CE1-CD1 3.78Å; Y4-L65 HydrophobicContact CE2-CB 4.09Å; Y4-L65 HydrophobicContact CE2-CD1 4.12Å; Y4-L65 HydrophobicContact CG-CD1 3.85Å; Y4-V70 PolarHBondContact N-O 2.84Å; Y4-I71 HydrophobicContact CD1-CG2 4.48Å; Y4-I71 VanDerWaalsContact O-CA 3.32Å; Y4-I71 WeakPolarHBondContact O-CA 3.28Å; Y4-I72 PolarHBondContact O-N 2.94Å; Y4-E85 WeakPolarHBondContact CE1-OE1 3.48Å; Y4-E85 PolarHBondContact OH-OE1 3.37Å
5F98.4Very high93.5Very high0 Ų037.5 Ų37.50%019%0.187CC..EExtended strand (participates in β ladder)trans-101.1124.5177177.9-103000111Y19 I22 V23 L26 V32 T34 V37 I72 E74F5-Y19 HydrophobicContact CE1-CD1 4.33Å; F5-Y19 HydrophobicContact CE1-CG 4.01Å; F5-Y19 AromaticContact CZ-CD1 3.9Å; F5-Y19 HydrophobicContact CZ-CD1 3.9Å; F5-Y19 HydrophobicContact CZ-CG 4.02Å; F5-I22 HydrophobicContact CD2-CG2 3.87Å; F5-I22 HydrophobicContact CE2-CB 4.1Å; F5-I22 HydrophobicContact CE2-CD1 4.3Å; F5-I22 HydrophobicContact CE2-CG2 3.48Å; F5-I22 VanDerWaalsContact CE2-CG2 3.48Å; F5-I22 HydrophobicContact CZ-CB 4.45Å; F5-I22 HydrophobicContact CZ-CD1 4.49Å; F5-I22 HydrophobicContact CZ-CG2 4.29Å; F5-V23 HydrophobicContact CB-CG2 4.29Å; F5-V23 HydrophobicContact CD1-CG2 3.58Å; F5-V23 HydrophobicContact CD2-CG2 4.46Å; F5-V23 HydrophobicContact CE1-CG2 4.02Å; F5-V23 HydrophobicContact CG-CG2 3.83Å; F5-L26 HydrophobicContact CB-CD1 4.23Å; F5-L26 HydrophobicContact CD2-CD1 3.85Å; F5-L26 HydrophobicContact CG-CD1 4.34Å; F5-V32 HydrophobicContact CB-CG1 4.02Å; F5-T34 WeakPolarHBondContact CA-OG1 3.33Å; F5-T34 PolarHBondContact N-OG1 3.2Å; F5-T34 PolarHBondContact O-OG1 2.99Å; F5-V37 HydrophobicContact CD1-CB 4.36Å; F5-V37 HydrophobicContact CD1-CG1 4.27Å; F5-V37 HydrophobicContact CE1-CG1 4.15Å; F5-I72 CarbonylContact C-O 3.49Å; F5-I72 VanDerWaalsContact CA-O 3.28Å; F5-I72 WeakPolarHBondContact CA-O 3.3Å; F5-I72 HydrophobicContact CD2-CB 4.3Å; F5-I72 HydrophobicContact CD2-CG2 4.27Å; F5-I72 VanDerWaalsContact CD2-O 3.3Å; F5-I72 WeakPolarHBondContact CD2-O 3.29Å; F5-E74 HydrophobicContact CE2-CB 4.36Å; F5-E74 HydrophobicContact CZ-CB 4.17Å
6C97.4Very high93.5Very high1 Ų136.6 Ų36.61%0.00718%0.184CC..EExtended strand (participates in β ladder)trans-103.1132.3175-57.70000110.3Y4 I72 A73 E74 V82 E85Y4-C6 VanDerWaalsContact CD1-SG 3.57Å; Y4-C6 VanDerWaalsContact CE1-SG 3.56Å; C6-I72 PolarHBondContact N-O 3.35Å; C6-A73 HydrophobicContact CB-CB 3.68Å; C6-A73 WeakPolarHBondContact O-CA 3.3Å; C6-E74 PolarHBondContact O-N 3.01Å; C6-V82 HydrophobicContact CB-CG1 3.92Å; C6-V82 HydrophobicContact CB-CG2 4.15Å; C6-E85 PolarHBondContact SG-OE2 2.96Å
7G96.3Very high93.5Very high7 Ų740.3 Ų40.37%0.07221%0.209CC..  trans-149.9149.7172.700000110.6I9G7-I9 PolarHBondContact O-N 2.76Å
8S94.8Very high93.6Very high0 Ų038.9 Ų38.90%020%0.201CC..  trans-64.1130.2178173.80000111.3G11 G12 Y19 Q77S8-G11 VanDerWaalsContact OG-CA 3.31Å; S8-G11 WeakPolarHBondContact OG-CA 3.42Å; S8-G12 CarbonylContact C-O 3.47Å; S8-G12 WeakPolarHBondContact CB-O 3.43Å; S8-G12 VanDerWaalsContact O-O 3.07Å; S8-G12 PolarHBondContact OG-N 3.21Å; S8-G12 PolarHBondContact OG-O 2.98Å; S8-Y19 PolarHBondContact N-OH 3.26Å; S8-Y19 VanDerWaalsContact N-OH 3.16Å; S8-Y19 WeakPolarHBondContact O-CE2 3.43Å; S8-Q77 WeakPolarHBondContact OG-CG 3.41Å
9I89.8Confident93.7Very high33 Ų3336.8 Ų36.817%0.16919%0.191CC..SBendtrans-111.6-79.7170.7-55.9170.8000110.2G7 G11 G12 R13 V37 L42G7-I9 PolarHBondContact O-N 2.76Å; I9-G11 PolarHBondContact O-N 3.34Å; I9-G12 CarbonylContact O-C 3.43Å; I9-G12 PolarHBondContact O-N 3.42Å; I9-R13 WeakPolarHBondContact O-CG 3.46Å; I9-V37 HydrophobicContact CD1-CG1 4.33Å; I9-V37 HydrophobicContact CD1-CG2 4.22Å; I9-V37 HydrophobicContact CG1-CG1 4.21Å; I9-L42 HydrophobicContact CG2-CD2 4.49Å
10R88.1Confident93.8Very high156 Ų15637.7 Ų37.759%0.58919%0.194SC*.THydrogen-bonded Turntrans-66.8-19.5179.5-66.1-177.4-179.6170.95.2113.1G12 E44 K45 D54R10-G12 PolarHBondContact O-N 2.83Å; R10-E44 WeakPolarHBondContact CA-O 3.41Å; R10-K45 PolarHBondContact NE-O 3.34Å; R10-K45 PolarHBondContact NH2-O 3.25Å; R10-D54 IonicContact CZ-OD1 3.79Å; R10-D54 IonicContact NH1-OD1 2.75Å; R10-D54 PolarHBondContact NH1-OD1 3.06Å; R10-D54 IonicContact NH1-OD2 3.44Å; R10-D54 IonicContact NH2-OD1 3.71Å; R10-D54 PolarHBondContact NH2-OD1 3.11Å
11G87.5Confident93.9Very high33 Ų3339.2 Ų39.234%0.3420%0.199SC..THydrogen-bonded Turntrans-77-6.617300000114S8 I9 Q77S8-G11 VanDerWaalsContact OG-CA 3.31Å; S8-G11 WeakPolarHBondContact OG-CA 3.42Å; I9-G11 PolarHBondContact O-N 3.34Å; G11-Q77 PolarHBondContact O-NE2 2.82Å
12G88.6Confident94.1Very high11 Ų1134.8 Ų34.811%0.11318%0.177CC..  trans127.3139.6-176.300000111.6S8 I9 R10 Q14S8-G12 CarbonylContact C-O 3.47Å; S8-G12 WeakPolarHBondContact CB-O 3.43Å; S8-G12 VanDerWaalsContact O-O 3.07Å; S8-G12 PolarHBondContact OG-N 3.21Å; S8-G12 PolarHBondContact OG-O 2.98Å; I9-G12 CarbonylContact O-C 3.43Å; I9-G12 PolarHBondContact O-N 3.42Å; R10-G12 PolarHBondContact O-N 2.83Å; G12-Q14 VanDerWaalsContact CA-OE1 3.27Å
13R89.7Confident94.1Very high23 Ų2332.1 Ų32.19%0.08717%0.165CC..  trans-110.719.7-177.8-64.8-169.867.575.73.6114I9 D15 V16 V37 H39 L42 S43I9-R13 WeakPolarHBondContact O-CG 3.46Å; R13-D15 PolarHBondContact O-N 2.93Å; R13-D15 VanDerWaalsContact O-N 3.08Å; R13-V16 PolarHBondContact O-N 3.04Å; R13-V37 PolarHBondContact NH1-O 2.99Å; R13-V37 PolarHBondContact NH2-O 3.44Å; R13-H39 PolarHBondContact NH2-O 3.45Å; R13-L42 WeakPolarHBondContact CD-O 3.49Å; R13-L42 PolarHBondContact NE-O 3.4Å; R13-S43 WeakPolarHBondContact CD-O 3.33Å
14Q91.5Very high94Very high128 Ų12838 Ų3860%0.59819%0.193SC*.THydrogen-bonded Turntrans-58.6-26.6-176.3-60.685.6-11.200112.9G12G12-Q14 VanDerWaalsContact CA-OE1 3.27Å
15D93.1Very high93.9Very high17 Ų1739.2 Ų39.29%0.09120%0.198CC..THydrogen-bonded Turntrans-101.512.7-172.9-61.8-29.8000113.4R13 V17 I18 Y19 R101R13-D15 PolarHBondContact O-N 2.93Å; R13-D15 VanDerWaalsContact O-N 3.08Å; D15-V17 PolarHBondContact O-N 3.4Å; D15-V17 VanDerWaalsContact O-N 3.15Å; D15-I18 HydrophobicContact CB-CD1 4.33Å; D15-I18 WeakPolarHBondContact O-CA 3.47Å; D15-I18 WeakPolarHBondContact O-CB 3.48Å; D15-I18 PolarHBondContact O-N 3.3Å; D15-Y19 HydrophobicContact CB-CD1 4.21Å; D15-Y19 HydrophobicContact CB-CE1 3.51Å; D15-Y19 HydrophobicContact CB-CE2 4.4Å; D15-Y19 VanDerWaalsContact O-CD1 3.31Å; D15-Y19 WeakPolarHBondContact O-CD1 3.32Å; D15-Y19 PolarHBondContact O-N 2.94Å; D15-R101 IonicContact OD1-CZ 3.7Å; D15-R101 IonicContact OD1-NH2 3.51Å; D15-R101 PolarHBondContact OD1-NH2 2.97Å; D15-R101 IonicContact OD2-CZ 3.28Å; D15-R101 IonicContact OD2-NH2 2.81Å; D15-R101 PolarHBondContact OD2-NH2 2.96Å
16V93Very high93.9Very high22 Ų2239.2 Ų39.213%0.13320%0.198CC..Hα-helixtrans-55.3-36.5-17667.70000113.6R13 I18 Y19 Q20 S38R13-V16 PolarHBondContact O-N 3.04Å; V16-I18 VanDerWaalsContact C-N 3.3Å; V16-I18 PolarHBondContact O-N 3.11Å; V16-Y19 WeakPolarHBondContact O-CB 3.46Å; V16-Y19 PolarHBondContact O-N 2.74Å; V16-Q20 WeakPolarHBondContact O-CG 3.47Å; V16-Q20 PolarHBondContact O-N 3.49Å; V16-S38 VanDerWaalsContact CG2-O 3.29Å; V16-S38 WeakPolarHBondContact CG2-O 3.42Å
17V93.7Very high93.9Very high100 Ų10043.6 Ų43.661%0.60622%0.218SC*.Hα-helixtrans-64.7-37.4177.1178.60000111.2D15 Q20 K21D15-V17 PolarHBondContact O-N 3.4Å; D15-V17 VanDerWaalsContact O-N 3.15Å; V17-Q20 PolarHBondContact O-N 3.09Å; V17-K21 PolarHBondContact O-N 3.28Å
18I95.3Very high93.9Very high15 Ų1549.6 Ų49.68%0.07724%0.244CC..Hα-helixtrans-69.8-41.2176.4-58.2172.3000109.4D15 V16 Q20 K21 I22 Y126 E128D15-I18 HydrophobicContact CB-CD1 4.33Å; D15-I18 WeakPolarHBondContact O-CA 3.47Å; D15-I18 WeakPolarHBondContact O-CB 3.48Å; D15-I18 PolarHBondContact O-N 3.3Å; V16-I18 VanDerWaalsContact C-N 3.3Å; V16-I18 PolarHBondContact O-N 3.11Å; I18-Q20 VanDerWaalsContact C-N 3.3Å; I18-Q20 PolarHBondContact O-N 2.81Å; I18-K21 PolarHBondContact O-N 3.17Å; I18-I22 HydrophobicContact CG2-CD1 3.92Å; I18-I22 HydrophobicContact CG2-CG1 4.5Å; I18-I22 WeakPolarHBondContact O-CG1 3.3Å; I18-I22 PolarHBondContact O-N 3.1Å; I18-Y126 WeakPolarHBondContact CG2-OH 3.42Å; I18-E128 VanDerWaalsContact CD1-CD 3.5Å; I18-E128 HydrophobicContact CD1-CG 4Å; I18-E128 WeakPolarHBondContact CD1-OE1 3.39Å; I18-E128 HydrophobicContact CG1-CG 4.42Å
19Y96.4Very high93.9Very high0 Ų052.4 Ų52.40%026%0.255CS..Hα-helixtrans-59.5-41.5176.2-56.4-15.7000111.5F5 S8 D15 V16 K21 I22 V23 V37 E74F5-Y19 HydrophobicContact CE1-CD1 4.33Å; F5-Y19 HydrophobicContact CE1-CG 4.01Å; F5-Y19 AromaticContact CZ-CD1 3.9Å; F5-Y19 HydrophobicContact CZ-CD1 3.9Å; F5-Y19 HydrophobicContact CZ-CG 4.02Å; S8-Y19 PolarHBondContact N-OH 3.26Å; S8-Y19 VanDerWaalsContact N-OH 3.16Å; S8-Y19 WeakPolarHBondContact O-CE2 3.43Å; D15-Y19 HydrophobicContact CB-CD1 4.21Å; D15-Y19 HydrophobicContact CB-CE1 3.51Å; D15-Y19 HydrophobicContact CB-CE2 4.4Å; D15-Y19 VanDerWaalsContact O-CD1 3.31Å; D15-Y19 WeakPolarHBondContact O-CD1 3.32Å; D15-Y19 PolarHBondContact O-N 2.94Å; V16-Y19 WeakPolarHBondContact O-CB 3.46Å; V16-Y19 PolarHBondContact O-N 2.74Å; Y19-K21 PolarHBondContact O-N 3.03Å; Y19-I22 PolarHBondContact O-N 3.12Å; Y19-V23 WeakPolarHBondContact O-CB 3.5Å; Y19-V23 WeakPolarHBondContact O-CG2 3.3Å; Y19-V23 PolarHBondContact O-N 3.24Å; Y19-V37 HydrophobicContact CD2-CG1 4.5Å; Y19-E74 HydrophobicContact CD1-CB 4Å; Y19-E74 HydrophobicContact CD1-CG 4.18Å; Y19-E74 HydrophobicContact CE1-CB 3.72Å; Y19-E74 HydrophobicContact CE1-CG 3.88Å
20Q94.9Very high94.2Very high53 Ų5351.7 Ų51.725%0.24826%0.256CS..Hα-helixtrans-59.9-47.1175.5-72.7177.1-8.300111.9V16 V17 I18 I22 V23 Q24 S38 C40V16-Q20 WeakPolarHBondContact O-CG 3.47Å; V16-Q20 PolarHBondContact O-N 3.49Å; V17-Q20 PolarHBondContact O-N 3.09Å; I18-Q20 VanDerWaalsContact C-N 3.3Å; I18-Q20 PolarHBondContact O-N 2.81Å; Q20-I22 VanDerWaalsContact C-N 3.3Å; Q20-I22 PolarHBondContact O-N 3.28Å; Q20-V23 PolarHBondContact O-N 3.37Å; Q20-Q24 WeakPolarHBondContact O-CB 3.26Å; Q20-Q24 VanDerWaalsContact O-CG 3.23Å; Q20-Q24 WeakPolarHBondContact O-CG 3.48Å; Q20-Q24 PolarHBondContact O-N 2.94Å; Q20-S38 WeakPolarHBondContact CG-O 3.17Å; Q20-S38 PolarHBondContact NE2-O 2.86Å; Q20-C40 PolarHBondContact NE2-SG 2.85Å
21K95.7Very high94.7Very high70 Ų7050.4 Ų50.430%0.30426%0.257SS..Hα-helixtrans-59-44177.1-175-178.2178.1-172.90111.3V17 I18 Y19 K25 E128 V131 E132V17-K21 PolarHBondContact O-N 3.28Å; I18-K21 PolarHBondContact O-N 3.17Å; Y19-K21 PolarHBondContact O-N 3.03Å; K21-K25 PolarHBondContact O-N 2.97Å; K21-K25 VanDerWaalsContact O-N 3.15Å; K21-E128 PolarHBondContact NZ-O 3.01Å; K21-V131 HydrophobicContact CD-CG1 4.14Å; K21-E132 WeakPolarHBondContact CE-OE1 3.38Å; K21-E132 IonicContact NZ-OE1 3.33Å
22I97.7Very high95.1Very high1 Ų149.3 Ų49.31%0.00524%0.244CC..Hα-helixtrans-63.3-54.4177.5-67.2166000110.2F5 I18 Y19 Q20 Q24 K25 L26 I72 E74 L99 V131 L135F5-I22 HydrophobicContact CD2-CG2 3.87Å; F5-I22 HydrophobicContact CE2-CB 4.1Å; F5-I22 HydrophobicContact CE2-CD1 4.3Å; F5-I22 HydrophobicContact CE2-CG2 3.48Å; F5-I22 VanDerWaalsContact CE2-CG2 3.48Å; F5-I22 HydrophobicContact CZ-CB 4.45Å; F5-I22 HydrophobicContact CZ-CD1 4.49Å; F5-I22 HydrophobicContact CZ-CG2 4.29Å; I18-I22 HydrophobicContact CG2-CD1 3.92Å; I18-I22 HydrophobicContact CG2-CG1 4.5Å; I18-I22 WeakPolarHBondContact O-CG1 3.3Å; I18-I22 PolarHBondContact O-N 3.1Å; Y19-I22 PolarHBondContact O-N 3.12Å; Q20-I22 VanDerWaalsContact C-N 3.3Å; Q20-I22 PolarHBondContact O-N 3.28Å; I22-Q24 VanDerWaalsContact C-N 3.33Å; I22-Q24 PolarHBondContact O-N 2.81Å; I22-K25 CarbonylContact O-C 3.6Å; I22-K25 WeakPolarHBondContact O-CA 3.24Å; I22-K25 WeakPolarHBondContact O-CB 3.44Å; I22-K25 PolarHBondContact O-N 2.84Å; I22-L26 HydrophobicContact CG2-CD1 3.73Å; I22-L26 HydrophobicContact CG2-CG 4.01Å; I22-L26 VanDerWaalsContact O-CG 3.3Å; I22-L26 WeakPolarHBondContact O-CG 3.46Å; I22-L26 PolarHBondContact O-N 3.33Å; I22-I72 HydrophobicContact CG2-CG2 4.35Å; I22-E74 HydrophobicContact CD1-CB 4.24Å; I22-E74 HydrophobicContact CD1-CG 3.91Å; I22-L99 HydrophobicContact CD1-CD1 3.99Å; I22-V131 HydrophobicContact CD1-CG2 4.14Å; I22-V131 HydrophobicContact CG1-CG2 3.73Å; I22-L135 HydrophobicContact CG2-CD1 4.21Å
23V97.2Very high95.4Very high4 Ų449.8 Ų49.82%0.02424%0.243CC..Hα-helixtrans-57.4-44.6-178.61680000111.6F5 Y19 Q20 K25 L26 Q27 V32 E35F5-V23 HydrophobicContact CB-CG2 4.29Å; F5-V23 HydrophobicContact CD1-CG2 3.58Å; F5-V23 HydrophobicContact CD2-CG2 4.46Å; F5-V23 HydrophobicContact CE1-CG2 4.02Å; F5-V23 HydrophobicContact CG-CG2 3.83Å; Y19-V23 WeakPolarHBondContact O-CB 3.5Å; Y19-V23 WeakPolarHBondContact O-CG2 3.3Å; Y19-V23 PolarHBondContact O-N 3.24Å; Q20-V23 PolarHBondContact O-N 3.37Å; V23-K25 VanDerWaalsContact C-N 3.27Å; V23-K25 PolarHBondContact O-N 2.81Å; V23-L26 PolarHBondContact O-N 3.18Å; V23-L26 VanDerWaalsContact O-N 3.11Å; V23-Q27 WeakPolarHBondContact O-CG 3.5Å; V23-Q27 PolarHBondContact O-N 2.91Å; V23-V32 HydrophobicContact CG1-CG1 4.21Å; V23-V32 HydrophobicContact CG2-CG1 4.44Å; V23-E35 HydrophobicContact CG1-CB 4.02Å
24Q96.3Very high95.4Very high124 Ų12448.8 Ų48.858%0.57924%0.24SC*.Hα-helixtrans-58.4-39.2175.4-75.6174.83.500112.4Q20 I22Q20-Q24 WeakPolarHBondContact O-CB 3.26Å; Q20-Q24 VanDerWaalsContact O-CG 3.23Å; Q20-Q24 WeakPolarHBondContact O-CG 3.48Å; Q20-Q24 PolarHBondContact O-N 2.94Å; I22-Q24 VanDerWaalsContact C-N 3.33Å; I22-Q24 PolarHBondContact O-N 2.81Å
25K97.2Very high95.1Very high26 Ų2647 Ų4711%0.11323%0.231CC..Hα-helixtrans-69.8-41175.4-174.359.8177.6176.80111.6K21 I22 V23 Q27 Q28 Y29 E132 L135K21-K25 PolarHBondContact O-N 2.97Å; K21-K25 VanDerWaalsContact O-N 3.15Å; I22-K25 CarbonylContact O-C 3.6Å; I22-K25 WeakPolarHBondContact O-CA 3.24Å; I22-K25 WeakPolarHBondContact O-CB 3.44Å; I22-K25 PolarHBondContact O-N 2.84Å; V23-K25 VanDerWaalsContact C-N 3.27Å; V23-K25 PolarHBondContact O-N 2.81Å; K25-Q27 VanDerWaalsContact C-N 3.32Å; K25-Q27 PolarHBondContact O-N 3.26Å; K25-Q28 WeakPolarHBondContact O-CB 3.41Å; K25-Q28 PolarHBondContact O-N 3.05Å; K25-Y29 HydrophobicContact CD-CE2 4.34Å; K25-Y29 WeakPolarHBondContact CE-OH 3.34Å; K25-Y29 HydrophobicContact CG-CE2 4.24Å; K25-Y29 WeakPolarHBondContact O-CD2 3.42Å; K25-Y29 WeakPolarHBondContact O-CE2 3.2Å; K25-E132 HydrophobicContact CD-CB 4.44Å; K25-E132 HydrophobicContact CD-CG 4.23Å; K25-E132 HydrophobicContact CG-CG 4.19Å; K25-L135 HydrophobicContact CB-CD1 4.03Å; K25-L135 HydrophobicContact CG-CB 4.36Å; K25-L135 HydrophobicContact CG-CD1 3.8Å
26L97.6Very high94.6Very high0 Ų047.4 Ų47.40%023%0.233CC..Hα-helixtrans-62.5-36.5178.9-66.6178.2000112.9I3 F5 I22 V23 Q28 Y29 G30 V32 I72 L135 F139I3-L26 HydrophobicContact CD1-CB 4.21Å; I3-L26 WeakPolarHBondContact CD1-O 3.23Å; I3-L26 HydrophobicContact CG2-CD1 4.05Å; I3-L26 HydrophobicContact CG2-CD2 4.5Å; F5-L26 HydrophobicContact CB-CD1 4.23Å; F5-L26 HydrophobicContact CD2-CD1 3.85Å; F5-L26 HydrophobicContact CG-CD1 4.34Å; I22-L26 HydrophobicContact CG2-CD1 3.73Å; I22-L26 HydrophobicContact CG2-CG 4.01Å; I22-L26 VanDerWaalsContact O-CG 3.3Å; I22-L26 WeakPolarHBondContact O-CG 3.46Å; I22-L26 PolarHBondContact O-N 3.33Å; V23-L26 PolarHBondContact O-N 3.18Å; V23-L26 VanDerWaalsContact O-N 3.11Å; L26-Q28 PolarHBondContact O-N 3.37Å; L26-Y29 PolarHBondContact O-N 3.19Å; L26-G30 PolarHBondContact O-N 3.43Å; L26-V32 HydrophobicContact CB-CG2 3.65Å; L26-I72 HydrophobicContact CD1-CB 3.98Å; L26-I72 HydrophobicContact CD1-CG1 4.07Å; L26-I72 HydrophobicContact CD1-CG2 4.14Å; L26-I72 HydrophobicContact CD2-CB 4.45Å; L26-I72 HydrophobicContact CD2-CG1 3.81Å; L26-I72 HydrophobicContact CD2-CG2 4.4Å; L26-L135 HydrophobicContact CD2-CD1 4.13Å; L26-L135 HydrophobicContact CD2-CD2 3.92Å; L26-F139 HydrophobicContact CD2-CE2 3.5Å; L26-F139 VanDerWaalsContact CD2-CE2 3.5Å; L26-F139 HydrophobicContact CD2-CZ 3.8Å
27Q96.6Very high94Very high92 Ų9246.8 Ų46.843%0.4323%0.229SC..THydrogen-bonded Turntrans-58.4-18.1176.3-75.1171.6-26.300113.5V23 K25 Y29 G30 V32 E35V23-Q27 WeakPolarHBondContact O-CG 3.5Å; V23-Q27 PolarHBondContact O-N 2.91Å; K25-Q27 VanDerWaalsContact C-N 3.32Å; K25-Q27 PolarHBondContact O-N 3.26Å; Q27-Y29 VanDerWaalsContact C-N 3.31Å; Q27-G30 WeakPolarHBondContact CA-O 3.44Å; Q27-V32 HydrophobicContact CG-CB 4.47Å; Q27-V32 HydrophobicContact CG-CG2 3.86Å; Q27-E35 PolarHBondContact NE2-OE2 3.47Å
28Q96.4Very high93.3Very high133 Ų13342.4 Ų42.462%0.62120%0.202SC*.THydrogen-bonded Turntrans-75.1-20.7173.8-58.4177.27.800113K25 L26K25-Q28 WeakPolarHBondContact O-CB 3.41Å; K25-Q28 PolarHBondContact O-N 3.05Å; L26-Q28 PolarHBondContact O-N 3.37Å
29Y96.5Very high92.7Very high59 Ų5945.8 Ų45.823%0.23122%0.218CC..THydrogen-bonded Turntrans-105.4-21.8-175.8-57.7-79.1000112.8M1 K25 L26 Q27 E136 F139M1-Y29 WeakPolarHBondContact CE-O 3.38Å; K25-Y29 HydrophobicContact CD-CE2 4.34Å; K25-Y29 WeakPolarHBondContact CE-OH 3.34Å; K25-Y29 HydrophobicContact CG-CE2 4.24Å; K25-Y29 WeakPolarHBondContact O-CD2 3.42Å; K25-Y29 WeakPolarHBondContact O-CE2 3.2Å; L26-Y29 PolarHBondContact O-N 3.19Å; Q27-Y29 VanDerWaalsContact C-N 3.31Å; Y29-E136 WeakPolarHBondContact OH-CA 3.47Å; Y29-F139 HydrophobicContact CD1-CB 3.52Å; Y29-F139 HydrophobicContact CD1-CD1 4.35Å; Y29-F139 AromaticContact CD1-CD2 3.94Å; Y29-F139 HydrophobicContact CD1-CD2 3.94Å; Y29-F139 AromaticContact CD1-CG 3.68Å; Y29-F139 HydrophobicContact CD1-CG 3.68Å; Y29-F139 AromaticContact CD2-CD2 3.53Å; Y29-F139 HydrophobicContact CD2-CD2 3.53Å; Y29-F139 AromaticContact CD2-CE2 3.83Å; Y29-F139 HydrophobicContact CD2-CE2 3.83Å; Y29-F139 HydrophobicContact CD2-CG 4.1Å; Y29-F139 HydrophobicContact CE1-CB 3.64Å; Y29-F139 HydrophobicContact CE1-CD2 4.18Å; Y29-F139 HydrophobicContact CE1-CG 4.12Å; Y29-F139 AromaticContact CE2-CD2 3.79Å; Y29-F139 HydrophobicContact CE2-CD2 3.79Å; Y29-F139 HydrophobicContact CE2-CE2 4.34Å; Y29-F139 HydrophobicContact CE2-CG 4.49Å; Y29-F139 HydrophobicContact CG-CB 4.06Å; Y29-F139 HydrophobicContact CG-CD1 4.16Å; Y29-F139 AromaticContact CG-CD2 3.61Å; Y29-F139 HydrophobicContact CG-CD2 3.61Å; Y29-F139 HydrophobicContact CG-CE2 4.11Å; Y29-F139 AromaticContact CG-CG 3.67Å; Y29-F139 HydrophobicContact CG-CG 3.67Å
30G95.7Very high91.6Very high18 Ų1849.5 Ų49.519%0.18624%0.243CC..SBendtrans179-176.6-176.700000113.9M1 L26 Q27M1-G30 CarbonylContact O-C 3.57Å; M1-G30 VanDerWaalsContact O-CA 3.23Å; M1-G30 WeakPolarHBondContact O-CA 3.21Å; L26-G30 PolarHBondContact O-N 3.43Å; Q27-G30 WeakPolarHBondContact CA-O 3.44Å
31E97.1Very high90.5Very high130 Ų13054.7 Ų54.761%0.60727%0.272SS*.EExtended strand (participates in β ladder)trans-78.2126.5175.1-177.6176.3-174.600109.6M1 I3 L33M1-E31 PolarHBondContact O-N 3.19Å; I3-E31 PolarHBondContact N-O 3.37Å; E31-L33 HydrophobicContact CG-CD2 4.44Å
32V97.6Very high89.5Confident10 Ų1052.5 Ų52.56%0.06126%0.264CS..EExtended strand (participates in β ladder)trans-97.7106.6179-175.90000109.1I3 F5 V23 L26 Q27 T34 E35I3-V32 HydrophobicContact CB-CG2 4.43Å; I3-V32 WeakPolarHBondContact O-CA 3.22Å; F5-V32 HydrophobicContact CB-CG1 4.02Å; V23-V32 HydrophobicContact CG1-CG1 4.21Å; V23-V32 HydrophobicContact CG2-CG1 4.44Å; L26-V32 HydrophobicContact CB-CG2 3.65Å; Q27-V32 HydrophobicContact CG-CB 4.47Å; Q27-V32 HydrophobicContact CG-CG2 3.86Å; V32-T34 VanDerWaalsContact C-N 3.25Å; V32-T34 PolarHBondContact O-N 3.44Å; V32-E35 HydrophobicContact CG1-CB 4.49Å
33L93.6Very high88.3Confident21 Ų2154.6 Ų54.611%0.1128%0.278CS..THydrogen-bonded Turntrans-66.5-27.6-172.6-60.1177000113.1Q2 I3 E31 W64Q2-L33 HydrophobicContact CB-CD1 4.32Å; I3-L33 PolarHBondContact O-N 3.33Å; E31-L33 HydrophobicContact CG-CD2 4.44Å; L33-W64 HydrophobicContact CB-CB 4.14Å; L33-W64 HydrophobicContact CB-CD2 4.35Å; L33-W64 HydrophobicContact CB-CG 4.09Å; L33-W64 HydrophobicContact CD1-CB 3.87Å; L33-W64 HydrophobicContact CD1-CG 4.27Å; L33-W64 VanDerWaalsContact CD1-O 3.27Å; L33-W64 WeakPolarHBondContact CD1-O 3.32Å
34T90.2Very high86.7Confident1 Ų161.2 Ų61.21%0.00631%0.309CS..THydrogen-bonded Turntrans-114.835.8-174.253.10000112.9Y4 F5 V32 H36 V37 W64Y4-T34 HydrophobicContact CD1-CG2 4.34Å; Y4-T34 HydrophobicContact CD2-CG2 3.83Å; Y4-T34 HydrophobicContact CE1-CG2 3.98Å; Y4-T34 HydrophobicContact CE2-CG2 3.43Å; Y4-T34 VanDerWaalsContact CE2-CG2 3.43Å; Y4-T34 HydrophobicContact CG-CG2 4.28Å; F5-T34 WeakPolarHBondContact CA-OG1 3.33Å; F5-T34 PolarHBondContact N-OG1 3.2Å; F5-T34 PolarHBondContact O-OG1 2.99Å; V32-T34 VanDerWaalsContact C-N 3.25Å; V32-T34 PolarHBondContact O-N 3.44Å; T34-H36 PolarHBondContact O-N 2.83Å; T34-H36 VanDerWaalsContact O-N 3.09Å; T34-V37 WeakPolarHBondContact O-CB 3.26Å; T34-V37 VanDerWaalsContact O-CG2 3.3Å; T34-V37 WeakPolarHBondContact O-CG2 3.21Å; T34-V37 PolarHBondContact O-N 3.25Å; T34-V37 VanDerWaalsContact O-N 3.08Å; T34-W64 HydrophobicContact CG2-CE3 4Å; T34-W64 HydrophobicContact CG2-CZ3 4.47Å
35E84.5Confident85.1Confident90 Ų9063.1 Ų63.142%0.42132%0.316SS..G310 helixtrans-55.3-32.1-17964.1179.117900113.3V23 Q27 V32 V37 S38V23-E35 HydrophobicContact CG1-CB 4.02Å; Q27-E35 PolarHBondContact NE2-OE2 3.47Å; V32-E35 HydrophobicContact CG1-CB 4.49Å; E35-V37 PolarHBondContact O-N 3.07Å; E35-V37 VanDerWaalsContact O-N 3.15Å; E35-S38 WeakPolarHBondContact O-CB 3.4Å; E35-S38 PolarHBondContact O-N 3.01Å; E35-S38 PolarHBondContact O-OG 2.85Å
36H83.4Confident83.7Confident27 Ų2762.1 Ų62.113%0.12531%0.313CS..G310 helixtrans-56.3-31.3178.961.8-87.2000112.9T34 S38 H39 L42 E47 W64T34-H36 PolarHBondContact O-N 2.83Å; T34-H36 VanDerWaalsContact O-N 3.09Å; H36-S38 PolarHBondContact O-N 3.28Å; H36-H39 WeakPolarHBondContact O-CB 3.44Å; H36-H39 PolarHBondContact O-N 3.36Å; H36-L42 HydrophobicContact CB-CD1 4.1Å; H36-L42 WeakPolarHBondContact O-CD1 3.36Å; H36-E47 IonicContact CD2-OE1 3.85Å; H36-E47 PolarHBondContact CD2-OE1 2.99Å; H36-E47 IonicContact NE2-OE1 3.87Å; H36-E47 PolarHBondContact NE2-OE1 3.31Å; H36-W64 AromaticContact CE1-CZ3 3.56Å
37V80.9Confident82.3Confident9 Ų964.5 Ų64.56%0.05532%0.324CS..G310 helixtrans-51.3-34.2177.1176.30000111.5F5 I9 R13 Y19 T34 E35F5-V37 HydrophobicContact CD1-CB 4.36Å; F5-V37 HydrophobicContact CD1-CG1 4.27Å; F5-V37 HydrophobicContact CE1-CG1 4.15Å; I9-V37 HydrophobicContact CD1-CG1 4.33Å; I9-V37 HydrophobicContact CD1-CG2 4.22Å; I9-V37 HydrophobicContact CG1-CG1 4.21Å; R13-V37 PolarHBondContact NH1-O 2.99Å; R13-V37 PolarHBondContact NH2-O 3.44Å; Y19-V37 HydrophobicContact CD2-CG1 4.5Å; T34-V37 WeakPolarHBondContact O-CB 3.26Å; T34-V37 VanDerWaalsContact O-CG2 3.3Å; T34-V37 WeakPolarHBondContact O-CG2 3.21Å; T34-V37 PolarHBondContact O-N 3.25Å; T34-V37 VanDerWaalsContact O-N 3.08Å; E35-V37 PolarHBondContact O-N 3.07Å; E35-V37 VanDerWaalsContact O-N 3.15Å
38S78.8Confident80.4Confident7 Ų766.5 Ų66.55%0.04934%0.338CS..G310 helixtrans-83.6-8-179.374.70000115.1V16 Q20 E35 H36 C40V16-S38 VanDerWaalsContact CG2-O 3.29Å; V16-S38 WeakPolarHBondContact CG2-O 3.42Å; Q20-S38 WeakPolarHBondContact CG-O 3.17Å; Q20-S38 PolarHBondContact NE2-O 2.86Å; E35-S38 WeakPolarHBondContact O-CB 3.4Å; E35-S38 PolarHBondContact O-N 3.01Å; E35-S38 PolarHBondContact O-OG 2.85Å; H36-S38 PolarHBondContact O-N 3.28Å; S38-C40 PolarHBondContact O-N 2.95Å
39H83.3Confident78.3Confident87 Ų8761.6 Ų61.640%0.40332%0.32SS..  trans-69.6132.1-175.6-66.4-180000112.1R13 H36 D41 L42R13-H39 PolarHBondContact NH2-O 3.45Å; H36-H39 WeakPolarHBondContact O-CB 3.44Å; H36-H39 PolarHBondContact O-N 3.36Å; H39-D41 VanDerWaalsContact C-N 3.27Å; H39-D41 PolarHBondContact O-N 3.48Å; H39-L42 HydrophobicContact CB-CB 4.45Å; H39-L42 HydrophobicContact CB-CD1 4.34Å; H39-L42 WeakPolarHBondContact O-CB 3.31Å; H39-L42 PolarHBondContact O-N 3.32Å
40C71.9Confident76.1Confident77 Ų7765.2 Ų65.252%0.5235%0.348SS..THydrogen-bonded Turntrans-64.6-32.3178.1-77.20000112.8Q20 S38 L42Q20-C40 PolarHBondContact NE2-SG 2.85Å; S38-C40 PolarHBondContact O-N 2.95Å; C40-L42 PolarHBondContact O-N 2.98Å
41D73.1Confident74.3Confident163 Ų16373.1 Ų73.187%0.87238%0.38SS*.THydrogen-bonded Turntrans-75.2-9-175.2-57.7-29.8000112.8H39 S43H39-D41 VanDerWaalsContact C-N 3.27Å; H39-D41 PolarHBondContact O-N 3.48Å; D41-S43 PolarHBondContact O-N 3.44Å
42L74.6Confident72.7Confident23 Ų2371.9 Ų71.912%0.1238%0.377CS..SBendtrans-75.7121.2178.8-129.5149.1000109.5I9 R13 H36 H39 C40 G46 E47I9-L42 HydrophobicContact CG2-CD2 4.49Å; R13-L42 WeakPolarHBondContact CD-O 3.49Å; R13-L42 PolarHBondContact NE-O 3.4Å; H36-L42 HydrophobicContact CB-CD1 4.1Å; H36-L42 WeakPolarHBondContact O-CD1 3.36Å; H39-L42 HydrophobicContact CB-CB 4.45Å; H39-L42 HydrophobicContact CB-CD1 4.34Å; H39-L42 WeakPolarHBondContact O-CB 3.31Å; H39-L42 PolarHBondContact O-N 3.32Å; C40-L42 PolarHBondContact O-N 2.98Å; L42-G46 WeakPolarHBondContact CD2-O 3.43Å; L42-E47 HydrophobicContact CD1-CG 4.26Å; L42-E47 HydrophobicContact CD2-CG 4.09Å; L42-E47 VanDerWaalsContact CD2-N 3.33Å
43S70.9Confident72Confident45 Ų4572.8 Ų72.832%0.31539%0.389SS..BIsolated β-bridgetrans-70165.3-176.183.40000112.3R13 D41 K45 G46R13-S43 WeakPolarHBondContact CD-O 3.33Å; D41-S43 PolarHBondContact O-N 3.44Å; S43-K45 PolarHBondContact O-N 2.95Å; S43-K45 VanDerWaalsContact O-N 3.17Å; S43-K45 WeakPolarHBondContact OG-CB 3.47Å; S43-K45 PolarHBondContact OG-N 3.18Å; S43-K45 VanDerWaalsContact OG-N 3.15Å; S43-G46 PolarHBondContact O-N 2.87Å; S43-G46 PolarHBondContact OG-O 2.81Å
44E64.7Low71.8Confident143 Ų14376.7 Ų76.767%0.66841%0.41SS*.THydrogen-bonded Turntrans-61.2-20.3171.4-65.3-171.6157.700113.1R10 G46R10-E44 WeakPolarHBondContact CA-O 3.41Å; E44-G46 PolarHBondContact O-N 2.76Å
45K62.4Low71.8Confident164 Ų16481.4 Ų81.471%0.71344%0.439SS*.THydrogen-bonded Turntrans-74.7-11173.6-63.8-177.71771790112.6R10 S43R10-K45 PolarHBondContact NE-O 3.34Å; R10-K45 PolarHBondContact NH2-O 3.25Å; S43-K45 PolarHBondContact O-N 2.95Å; S43-K45 VanDerWaalsContact O-N 3.17Å; S43-K45 WeakPolarHBondContact OG-CB 3.47Å; S43-K45 PolarHBondContact OG-N 3.18Å; S43-K45 VanDerWaalsContact OG-N 3.15Å
46G67.8Low72Confident6 Ų681.6 Ų81.66%0.06244%0.439CS..BIsolated β-bridgetrans92.2-158.8-173.500000112L42 S43 E44 D48L42-G46 WeakPolarHBondContact CD2-O 3.43Å; S43-G46 PolarHBondContact O-N 2.87Å; S43-G46 PolarHBondContact OG-O 2.81Å; E44-G46 PolarHBondContact O-N 2.76Å; G46-D48 PolarHBondContact O-N 3.44Å
47E67.5Low72.3Confident49 Ų4981.6 Ų81.623%0.22944%0.439CS..SBendtrans-59136.9176.4-68.6169.9-112.100108.5H36 L42 A49 I57 R60H36-E47 IonicContact CD2-OE1 3.85Å; H36-E47 PolarHBondContact CD2-OE1 2.99Å; H36-E47 IonicContact NE2-OE1 3.87Å; H36-E47 PolarHBondContact NE2-OE1 3.31Å; L42-E47 HydrophobicContact CD1-CG 4.26Å; L42-E47 HydrophobicContact CD2-CG 4.09Å; L42-E47 VanDerWaalsContact CD2-N 3.33Å; E47-A49 PolarHBondContact O-N 3.06Å; E47-I57 HydrophobicContact CB-CD1 4.33Å; E47-R60 IonicContact OE1-CZ 2.76Å; E47-R60 IonicContact OE1-NH1 3.83Å; E47-R60 IonicContact OE1-NH2 2.72Å; E47-R60 PolarHBondContact OE1-NH2 2.74Å; E47-R60 IonicContact OE2-CZ 3.97Å; E47-R60 IonicContact OE2-NH1 2.82Å; E47-R60 PolarHBondContact OE2-NH1 3.21Å; E47-R60 IonicContact OE2-NH2 3.81Å; E47-R60 PolarHBondContact OE2-NH2 2.73Å
48D57.9Low72.9Confident135 Ų13584.6 Ų84.672%0.72245%0.453SS*.  trans-69.674.5174.5-81.1-31.5000108.9G46 V50G46-D48 PolarHBondContact O-N 3.44Å; D48-V50 HydrophobicContact CB-CG2 4.46Å; D48-V50 PolarHBondContact O-N 3.44Å
49A51.9Low73.6Confident30 Ų3088 Ų8825%0.24847%0.471CS..  trans-74.333.7-178.700000112.6E47 Q51 D52 G53 I57E47-A49 PolarHBondContact O-N 3.06Å; A49-Q51 PolarHBondContact O-N 2.9Å; A49-Q51 VanDerWaalsContact O-N 3.09Å; A49-D52 PolarHBondContact O-N 3.37Å; A49-G53 PolarHBondContact O-N 2.96Å; A49-G53 VanDerWaalsContact O-N 3.17Å; A49-I57 HydrophobicContact CB-CD1 3.61Å; A49-I57 HydrophobicContact CB-CG1 4.4Å
50V51Low74.1Confident134 Ų13485.8 Ų85.881%0.81246%0.458SS*.THydrogen-bonded Turntrans-65.3-14.9-175-174.80000111.4D48D48-V50 HydrophobicContact CB-CG2 4.46Å; D48-V50 PolarHBondContact O-N 3.44Å
51Q56.3Low75.2Confident185 Ų18583.3 Ų83.386%0.86444%0.44SS*.THydrogen-bonded Turntrans-102.2-36176.8-78.6-178.9-36.300115.3A49A49-Q51 PolarHBondContact O-N 2.9Å; A49-Q51 VanDerWaalsContact O-N 3.09Å
52D64.8Low76.3Confident103 Ų10376.4 Ų76.455%0.55140%0.403SS*.THydrogen-bonded Turntrans-117.3-14.5-169.6-56.4-48.1000115.8A49 F56A49-D52 PolarHBondContact O-N 3.37Å; D52-F56 HydrophobicContact CB-CB 3.59Å; D52-F56 HydrophobicContact CB-CD1 3.48Å; D52-F56 VanDerWaalsContact CB-CD1 3.48Å; D52-F56 HydrophobicContact CB-CD2 4.06Å; D52-F56 HydrophobicContact CB-CE1 4.14Å; D52-F56 HydrophobicContact CB-CG 3.43Å; D52-F56 VanDerWaalsContact CB-CG 3.43Å; D52-F56 VanDerWaalsContact O-CB 3.23Å; D52-F56 WeakPolarHBondContact O-CB 3.38Å
53G83.4Confident77.4Confident30 Ų3081.2 Ų81.231%0.30943%0.425SS..Hα-helixtrans76.8171.5172.200000117A49 T55 F56 I57A49-G53 PolarHBondContact O-N 2.96Å; A49-G53 VanDerWaalsContact O-N 3.17Å; G53-T55 VanDerWaalsContact C-N 3.28Å; G53-T55 PolarHBondContact O-N 2.72Å; G53-F56 PolarHBondContact O-N 2.85Å; G53-I57 PolarHBondContact O-N 2.89Å
54D87.6Confident78.7Confident102 Ų10282 Ų8255%0.54542%0.421SS..Hα-helixtrans-60.5-33-176.1-76.2-26.2000113R10 I57 H58R10-D54 IonicContact CZ-OD1 3.79Å; R10-D54 IonicContact NH1-OD1 2.75Å; R10-D54 PolarHBondContact NH1-OD1 3.06Å; R10-D54 IonicContact NH1-OD2 3.44Å; R10-D54 IonicContact NH2-OD1 3.71Å; R10-D54 PolarHBondContact NH2-OD1 3.11Å; D54-I57 PolarHBondContact O-N 3.42Å; D54-H58 WeakPolarHBondContact O-CB 3.46Å; D54-H58 PolarHBondContact O-N 3.21Å
55T90.4Very high80.3Confident101 Ų10175.2 Ų75.262%0.6239%0.389SS*.Hα-helixtrans-63.7-42.1177.6-560000111.7G53 H58 D59G53-T55 VanDerWaalsContact C-N 3.28Å; G53-T55 PolarHBondContact O-N 2.72Å; T55-H58 PolarHBondContact O-N 3.17Å; T55-D59 PolarHBondContact O-N 3.25Å
56F89.3Confident81.9Confident93 Ų9373 Ų7341%0.40838%0.382SS..Hα-helixtrans-63.9-45.8178.9172.9-97.5000111.6D52 G53 H58 D59 R60D52-F56 HydrophobicContact CB-CB 3.59Å; D52-F56 HydrophobicContact CB-CD1 3.48Å; D52-F56 VanDerWaalsContact CB-CD1 3.48Å; D52-F56 HydrophobicContact CB-CD2 4.06Å; D52-F56 HydrophobicContact CB-CE1 4.14Å; D52-F56 HydrophobicContact CB-CG 3.43Å; D52-F56 VanDerWaalsContact CB-CG 3.43Å; D52-F56 VanDerWaalsContact O-CB 3.23Å; D52-F56 WeakPolarHBondContact O-CB 3.38Å; G53-F56 PolarHBondContact O-N 2.85Å; F56-H58 VanDerWaalsContact C-N 3.32Å; F56-H58 PolarHBondContact O-N 3.31Å; F56-D59 PolarHBondContact O-N 3.07Å; F56-R60 VanDerWaalsContact O-CB 3.24Å; F56-R60 WeakPolarHBondContact O-CB 3.35Å; F56-R60 PolarHBondContact O-N 3.26Å
57I89.3Confident83.3Confident28 Ų2876.9 Ų76.914%0.14440%0.4CS..Hα-helixtrans-57.6-49.5175.8-68.2172.9000109.8E47 A49 G53 D54 D59 D61E47-I57 HydrophobicContact CB-CD1 4.33Å; A49-I57 HydrophobicContact CB-CD1 3.61Å; A49-I57 HydrophobicContact CB-CG1 4.4Å; G53-I57 PolarHBondContact O-N 2.89Å; D54-I57 PolarHBondContact O-N 3.42Å; I57-D59 PolarHBondContact O-N 3.28Å; I57-D61 WeakPolarHBondContact O-CB 3.1Å; I57-D61 PolarHBondContact O-N 2.75Å
58H93.7Very high84.7Confident71 Ų7174.6 Ų74.633%0.32939%0.389SS..Hα-helixtrans-56.2-51.4179168.5-86.5000112.1D54 T55 F56 D61 M62 Y84D54-H58 WeakPolarHBondContact O-CB 3.46Å; D54-H58 PolarHBondContact O-N 3.21Å; T55-H58 PolarHBondContact O-N 3.17Å; F56-H58 VanDerWaalsContact C-N 3.32Å; F56-H58 PolarHBondContact O-N 3.31Å; H58-D61 PolarHBondContact O-N 2.84Å; H58-M62 WeakPolarHBondContact O-CB 3.48Å; H58-M62 WeakPolarHBondContact O-CG 3.16Å; H58-M62 PolarHBondContact O-N 2.79Å; H58-Y84 AromaticContact CD2-CE1 3.85Å; H58-Y84 AromaticContact NE2-CE1 3.71Å; H58-Y84 AromaticContact NE2-CZ 3.61Å; H58-Y84 PolarHBondContact NE2-OH 3.45Å
59D93.8Very high86.6Confident80 Ų8072.3 Ų72.343%0.42838%0.377SS..Hα-helixtrans-67.9-43-174.1-68.6-10.7000111.4T55 F56 I57 M62 E63T55-D59 PolarHBondContact O-N 3.25Å; F56-D59 PolarHBondContact O-N 3.07Å; I57-D59 PolarHBondContact O-N 3.28Å; D59-M62 PolarHBondContact O-N 2.86Å; D59-E63 WeakPolarHBondContact O-CG 3.31Å; D59-E63 PolarHBondContact O-N 3.44Å
60R93.4Very high88.8Confident39 Ų3970.9 Ų70.915%0.14737%0.366CS..Hα-helixtrans-59.6-48.9174.4-179.3-162.969.7-176.41.6111.9E47 F56 M62 E63 W64E47-R60 IonicContact OE1-CZ 2.76Å; E47-R60 IonicContact OE1-NH1 3.83Å; E47-R60 IonicContact OE1-NH2 2.72Å; E47-R60 PolarHBondContact OE1-NH2 2.74Å; E47-R60 IonicContact OE2-CZ 3.97Å; E47-R60 IonicContact OE2-NH1 2.82Å; E47-R60 PolarHBondContact OE2-NH1 3.21Å; E47-R60 IonicContact OE2-NH2 3.81Å; E47-R60 PolarHBondContact OE2-NH2 2.73Å; F56-R60 VanDerWaalsContact O-CB 3.24Å; F56-R60 WeakPolarHBondContact O-CB 3.35Å; F56-R60 PolarHBondContact O-N 3.26Å; R60-M62 VanDerWaalsContact C-N 3.3Å; R60-M62 PolarHBondContact O-N 2.74Å; R60-E63 WeakPolarHBondContact O-CB 3.38Å; R60-E63 PolarHBondContact O-N 2.96Å; R60-W64 VanDerWaalsContact CD-CH2 3.44Å; R60-W64 HydrophobicContact CG-CD2 4.16Å; R60-W64 HydrophobicContact CG-CE3 4.18Å; R60-W64 HydrophobicContact CG-CH2 3.98Å; R60-W64 HydrophobicContact CG-CZ2 3.92Å; R60-W64 HydrophobicContact CG-CZ3 4.07Å; R60-W64 PolarHBondContact O-N 3.42Å
61D95.3Very high91Very high25 Ų2564.5 Ų64.513%0.13433%0.327CS..Hα-helixtrans-65.8-37-178.7-74.514.7000110.6Y4 I57 H58 W64 L65Y4-D61 WeakPolarHBondContact CE2-O 3.35Å; Y4-D61 WeakPolarHBondContact OH-CB 3.44Å; I57-D61 WeakPolarHBondContact O-CB 3.1Å; I57-D61 PolarHBondContact O-N 2.75Å; H58-D61 PolarHBondContact O-N 2.84Å; D61-W64 PolarHBondContact O-N 3.43Å; D61-L65 VanDerWaalsContact O-CB 3.27Å; D61-L65 WeakPolarHBondContact O-CB 3.16Å; D61-L65 PolarHBondContact O-N 2.97Å
62M97.2Very high93.1Very high19 Ų1955.7 Ų55.79%0.09429%0.286CS..Hα-helixtrans-65.3-36.6173-75.3-57.6-37.400113.1H58 D59 R60 L65 M66 Y84 R88 M92H58-M62 WeakPolarHBondContact O-CB 3.48Å; H58-M62 WeakPolarHBondContact O-CG 3.16Å; H58-M62 PolarHBondContact O-N 2.79Å; D59-M62 PolarHBondContact O-N 2.86Å; R60-M62 VanDerWaalsContact C-N 3.3Å; R60-M62 PolarHBondContact O-N 2.74Å; M62-L65 HydrophobicContact CE-CD2 3.84Å; M62-L65 HydrophobicContact SD-CD2 4.13Å; M62-M66 WeakPolarHBondContact O-CB 3.45Å; M62-M66 PolarHBondContact O-N 3.1Å; M62-Y84 HydrophobicContact SD-CE1 3.83Å; M62-R88 HydrophobicContact CE-CB 4.05Å; M62-R88 HydrophobicContact CE-CG 4.18Å; M62-R88 VanDerWaalsContact CE-CZ 3.41Å; M62-R88 HydrophobicContact SD-CB 4.38Å; M62-R88 HydrophobicContact SD-CG 4.09Å; M62-M92 HydrophobicContact CE-CE 3.45Å; M62-M92 VanDerWaalsContact CE-CE 3.45Å
63E97.3Very high94.7Very high124 Ų12450.8 Ų50.858%0.57926%0.26SS*.Hα-helixtrans-64.2-47.8172.5-74.9177.3-174.700111.1D59 R60 L65 M66 M67D59-E63 WeakPolarHBondContact O-CG 3.31Å; D59-E63 PolarHBondContact O-N 3.44Å; R60-E63 WeakPolarHBondContact O-CB 3.38Å; R60-E63 PolarHBondContact O-N 2.96Å; E63-L65 VanDerWaalsContact C-N 3.34Å; E63-L65 PolarHBondContact O-N 3.44Å; E63-M66 WeakPolarHBondContact O-CB 3.34Å; E63-M66 PolarHBondContact O-N 2.83Å; E63-M67 WeakPolarHBondContact O-CG 3.34Å; E63-M67 PolarHBondContact O-N 2.88Å
64W97.9Very high95.4Very high61 Ų6149.4 Ų49.423%0.23125%0.245CC..Hα-helixtrans-60.5-42.5175.3-73.3-17.9000112.5Y4 L33 T34 H36 R60 D61 M66 M67 S68Y4-W64 HydrophobicContact CD2-CB 3.87Å; Y4-W64 HydrophobicContact CE2-CB 3.71Å; L33-W64 HydrophobicContact CB-CB 4.14Å; L33-W64 HydrophobicContact CB-CD2 4.35Å; L33-W64 HydrophobicContact CB-CG 4.09Å; L33-W64 HydrophobicContact CD1-CB 3.87Å; L33-W64 HydrophobicContact CD1-CG 4.27Å; L33-W64 VanDerWaalsContact CD1-O 3.27Å; L33-W64 WeakPolarHBondContact CD1-O 3.32Å; T34-W64 HydrophobicContact CG2-CE3 4Å; T34-W64 HydrophobicContact CG2-CZ3 4.47Å; H36-W64 AromaticContact CE1-CZ3 3.56Å; R60-W64 VanDerWaalsContact CD-CH2 3.44Å; R60-W64 HydrophobicContact CG-CD2 4.16Å; R60-W64 HydrophobicContact CG-CE3 4.18Å; R60-W64 HydrophobicContact CG-CH2 3.98Å; R60-W64 HydrophobicContact CG-CZ2 3.92Å; R60-W64 HydrophobicContact CG-CZ3 4.07Å; R60-W64 PolarHBondContact O-N 3.42Å; D61-W64 PolarHBondContact O-N 3.43Å; W64-M66 VanDerWaalsContact C-N 3.29Å; W64-M66 PolarHBondContact O-N 2.9Å; W64-M67 PolarHBondContact O-N 3.44Å; W64-S68 PolarHBondContact O-N 3.42Å
65L97.6Very high95.9Very high0 Ų045.1 Ų45.10%022%0.222CC..Hα-helixtrans-58.2-44.3175.3-163.277000110.6Y4 D61 M62 E63 S68 I71 E85 R88 A89Y4-L65 HydrophobicContact CD1-CD1 3.7Å; Y4-L65 HydrophobicContact CD2-CB 4.24Å; Y4-L65 HydrophobicContact CD2-CD1 4.07Å; Y4-L65 HydrophobicContact CE1-CD1 3.78Å; Y4-L65 HydrophobicContact CE2-CB 4.09Å; Y4-L65 HydrophobicContact CE2-CD1 4.12Å; Y4-L65 HydrophobicContact CG-CD1 3.85Å; D61-L65 VanDerWaalsContact O-CB 3.27Å; D61-L65 WeakPolarHBondContact O-CB 3.16Å; D61-L65 PolarHBondContact O-N 2.97Å; M62-L65 HydrophobicContact CE-CD2 3.84Å; M62-L65 HydrophobicContact SD-CD2 4.13Å; E63-L65 VanDerWaalsContact C-N 3.34Å; E63-L65 PolarHBondContact O-N 3.44Å; L65-S68 PolarHBondContact O-N 2.91Å; L65-S68 PolarHBondContact O-OG 3.01Å; L65-I71 HydrophobicContact CD1-CD1 3.48Å; L65-I71 VanDerWaalsContact CD1-CD1 3.48Å; L65-I71 HydrophobicContact CG-CD1 4.17Å; L65-E85 HydrophobicContact CD1-CB 4.33Å; L65-R88 HydrophobicContact CD2-CB 3.88Å; L65-A89 HydrophobicContact CD2-CB 4.41Å
66M97.2Very high96.3Very high117 Ų11740.3 Ų40.358%0.57619%0.193SC*.Hα-helixtrans-66.8-37.9178.3-170.9-178.7-56.200112.7M62 E63 W64 M92 K94M62-M66 WeakPolarHBondContact O-CB 3.45Å; M62-M66 PolarHBondContact O-N 3.1Å; E63-M66 WeakPolarHBondContact O-CB 3.34Å; E63-M66 PolarHBondContact O-N 2.83Å; W64-M66 VanDerWaalsContact C-N 3.29Å; W64-M66 PolarHBondContact O-N 2.9Å; M66-M92 HydrophobicContact CB-SD 4.45Å; M66-M92 HydrophobicContact CE-CE 4.38Å; M66-K94 WeakPolarHBondContact O-CE 3.45Å; M66-K94 PolarHBondContact O-NZ 2.9Å
67M96.7Very high96.6Very high89 Ų8937.1 Ų37.144%0.43818%0.18SC..Hα-helixtrans-74.9-23.8179-69.8-169.1-63.600113.5Q2 E63 W64Q2-M67 PolarHBondContact NE2-O 3.38Å; E63-M67 WeakPolarHBondContact O-CG 3.34Å; E63-M67 PolarHBondContact O-N 2.88Å; W64-M67 PolarHBondContact O-N 3.44Å
68S97.8Very high97Very high0 Ų039.9 Ų39.90%020%0.199CC..  trans-62.2142.1-177.472.70000113.4W64 L65 K94W64-S68 PolarHBondContact O-N 3.42Å; L65-S68 PolarHBondContact O-N 2.91Å; L65-S68 PolarHBondContact O-OG 3.01Å; S68-K94 WeakPolarHBondContact O-CE 3.21Å; S68-K94 PolarHBondContact O-NZ 3.23Å
69D97Very high97.1Very high87 Ų8737.8 Ų37.847%0.46519%0.193SC..SBendtrans-81.4-31.2171.3-63-54.8000110.9M1 Q2M1-D69 WeakPolarHBondContact CA-OD2 3.43Å; M1-D69 HydrophobicContact CG-CB 3.91Å; Q2-D69 PolarHBondContact N-OD2 3.41Å; Q2-D69 PolarHBondContact O-N 3.23Å
70V97.6Very high97.3Very high1 Ų142 Ų421%0.00621%0.214CC..EExtended strand (participates in β ladder)trans-151.4148.4-173.567.50000111.5M1 Q2 I3 Y4 I72 K95 Y138 F139 L142M1-V70 HydrophobicContact CG-CG1 4.3Å; M1-V70 HydrophobicContact SD-CG1 3.98Å; Q2-V70 PolarHBondContact O-N 3.2Å; I3-V70 WeakPolarHBondContact CA-O 3.45Å; I3-V70 HydrophobicContact CB-CG1 4.29Å; I3-V70 HydrophobicContact CG1-CG1 3.81Å; I3-V70 HydrophobicContact CG2-CG1 4.22Å; Y4-V70 PolarHBondContact N-O 2.84Å; V70-I72 HydrophobicContact CG2-CD1 4.22Å; V70-K95 WeakPolarHBondContact CA-O 3.39Å; V70-K95 HydrophobicContact CG2-CB 4.08Å; V70-Y138 HydrophobicContact CG2-CE1 3.68Å; V70-Y138 WeakPolarHBondContact CG2-OH 3.38Å; V70-F139 HydrophobicContact CG1-CE1 4.05Å; V70-F139 HydrophobicContact CG1-CZ 4.41Å; V70-L142 HydrophobicContact CG2-CD1 4.36Å
71I98.4Very high97.4Very high0 Ų041.9 Ų41.90%023%0.226CC..EExtended strand (participates in β ladder)trans-119.1130.4-180-52.7-169000109.7Y4 L65 A89 K94 K95 I96 L97Y4-I71 HydrophobicContact CD1-CG2 4.48Å; Y4-I71 VanDerWaalsContact O-CA 3.32Å; Y4-I71 WeakPolarHBondContact O-CA 3.28Å; L65-I71 HydrophobicContact CD1-CD1 3.48Å; L65-I71 VanDerWaalsContact CD1-CD1 3.48Å; L65-I71 HydrophobicContact CG-CD1 4.17Å; I71-A89 HydrophobicContact CD1-CB 3.13Å; I71-A89 HydrophobicContact CG1-CB 4.49Å; I71-K94 HydrophobicContact CD1-CB 4.14Å; I71-K94 HydrophobicContact CD1-CG 4.4Å; I71-K94 HydrophobicContact CG1-CB 4.33Å; I71-K95 PolarHBondContact N-O 3.37Å; I71-I96 HydrophobicContact CB-CG1 4.15Å; I71-I96 HydrophobicContact CD1-CG1 4.37Å; I71-I96 WeakPolarHBondContact O-CA 3.4Å; I71-L97 PolarHBondContact O-N 2.8Å
72I98.6Very high97.5Very high0 Ų041.1 Ų41.10%022%0.222CC..EExtended strand (participates in β ladder)trans-118.4119.1175.1-51-62.1000107.6I3 Y4 F5 C6 I22 L26 V70 L97 L99 L135 Y138 F139I3-I72 HydrophobicContact CG2-CG1 3.93Å; Y4-I72 PolarHBondContact O-N 2.94Å; F5-I72 CarbonylContact C-O 3.49Å; F5-I72 VanDerWaalsContact CA-O 3.28Å; F5-I72 WeakPolarHBondContact CA-O 3.3Å; F5-I72 HydrophobicContact CD2-CB 4.3Å; F5-I72 HydrophobicContact CD2-CG2 4.27Å; F5-I72 VanDerWaalsContact CD2-O 3.3Å; F5-I72 WeakPolarHBondContact CD2-O 3.29Å; C6-I72 PolarHBondContact N-O 3.35Å; I22-I72 HydrophobicContact CG2-CG2 4.35Å; L26-I72 HydrophobicContact CD1-CB 3.98Å; L26-I72 HydrophobicContact CD1-CG1 4.07Å; L26-I72 HydrophobicContact CD1-CG2 4.14Å; L26-I72 HydrophobicContact CD2-CB 4.45Å; L26-I72 HydrophobicContact CD2-CG1 3.81Å; L26-I72 HydrophobicContact CD2-CG2 4.4Å; V70-I72 HydrophobicContact CG2-CD1 4.22Å; I72-L97 CarbonylContact C-O 3.56Å; I72-L97 WeakPolarHBondContact CA-O 3.43Å; I72-L97 HydrophobicContact CD1-CB 3.84Å; I72-L97 HydrophobicContact CD1-CD2 4.17Å; I72-L99 HydrophobicContact CG2-CD1 4.05Å; I72-L135 HydrophobicContact CG2-CD2 4.14Å; I72-Y138 HydrophobicContact CD1-CD1 4.24Å; I72-Y138 HydrophobicContact CD1-CE1 3.84Å; I72-F139 HydrophobicContact CD1-CE2 4.49Å; I72-F139 HydrophobicContact CD1-CZ 4.15Å; I72-F139 HydrophobicContact CG1-CZ 4.38Å
73A98.6Very high97.6Very high0 Ų041.8 Ų41.80%023%0.234CC..EExtended strand (participates in β ladder)trans-121123.2-176.500000111.3C6 V75 V82 L86 L97 C98 L99C6-A73 HydrophobicContact CB-CB 3.68Å; C6-A73 WeakPolarHBondContact O-CA 3.3Å; A73-V75 HydrophobicContact CB-CG1 3.83Å; A73-V82 HydrophobicContact CB-CG1 4.41Å; A73-L86 HydrophobicContact CB-CD1 4.28Å; A73-L86 HydrophobicContact CB-CD2 3.86Å; A73-L86 HydrophobicContact CB-CG 4.42Å; A73-L97 PolarHBondContact N-O 3.21Å; A73-C98 CarbonylContact O-C 3.53Å; A73-C98 WeakPolarHBondContact O-CA 3.43Å; A73-L99 PolarHBondContact O-N 3.42Å
74E98.4Very high97.6Very high0 Ų040.7 Ų40.70%023%0.225CC..EExtended strand (participates in β ladder)trans-85.8114.1165.4-152.2-56.6129.900108.3F5 C6 Y19 I22 T76 L99 R101F5-E74 HydrophobicContact CE2-CB 4.36Å; F5-E74 HydrophobicContact CZ-CB 4.17Å; C6-E74 PolarHBondContact O-N 3.01Å; Y19-E74 HydrophobicContact CD1-CB 4Å; Y19-E74 HydrophobicContact CD1-CG 4.18Å; Y19-E74 HydrophobicContact CE1-CB 3.72Å; Y19-E74 HydrophobicContact CE1-CG 3.88Å; I22-E74 HydrophobicContact CD1-CB 4.24Å; I22-E74 HydrophobicContact CD1-CG 3.91Å; E74-T76 WeakPolarHBondContact OE1-CB 3.39Å; E74-T76 PolarHBondContact OE1-N 3.03Å; E74-T76 PolarHBondContact OE1-OG1 2.72Å; E74-T76 WeakPolarHBondContact OE2-CB 3.35Å; E74-T76 PolarHBondContact OE2-N 3.31Å; E74-L99 VanDerWaalsContact OE1-O 3.13Å; E74-R101 IonicContact OE1-CZ 3.56Å; E74-R101 IonicContact OE1-NH1 3.21Å; E74-R101 PolarHBondContact OE1-NH1 2.54Å; E74-R101 IonicContact OE2-NH1 3.3Å; E74-R101 PolarHBondContact OE2-NH1 2.75Å
75V98.4Very high97.7Very high12 Ų1239.1 Ų39.17%0.07322%0.22CC..  trans-116.119.3-167.7-63.40000112.9A73 V82 L86 C98 L99 F100 L108A73-V75 HydrophobicContact CB-CG1 3.83Å; V75-V82 HydrophobicContact CG1-CG1 4.09Å; V75-L86 HydrophobicContact CG1-CD1 3.93Å; V75-C98 HydrophobicContact CG1-CB 4.26Å; V75-C98 HydrophobicContact CG2-CB 3.92Å; V75-L99 VanDerWaalsContact CG2-O 3.26Å; V75-L99 WeakPolarHBondContact CG2-O 3.34Å; V75-L99 PolarHBondContact N-O 3.4Å; V75-F100 HydrophobicContact CG2-CB 4.06Å; V75-L108 HydrophobicContact CB-CD1 3.95Å; V75-L108 HydrophobicContact CG2-CD1 3.58Å; V75-L108 HydrophobicContact CG2-CD2 4.45Å
76T98Very high97.7Very high1 Ų139.2 Ų39.21%0.00622%0.22CC..SBendtrans-71-43177-60.90000111.4E74 P78 R101 S104 K106E74-T76 WeakPolarHBondContact OE1-CB 3.39Å; E74-T76 PolarHBondContact OE1-N 3.03Å; E74-T76 PolarHBondContact OE1-OG1 2.72Å; E74-T76 WeakPolarHBondContact OE2-CB 3.35Å; E74-T76 PolarHBondContact OE2-N 3.31Å; T76-P78 WeakPolarHBondContact O-CD 3.2Å; T76-R101 HydrophobicContact CG2-CB 4.14Å; T76-R101 PolarHBondContact OG1-N 2.97Å; T76-R101 PolarHBondContact OG1-NH1 2.76Å; T76-S104 VanDerWaalsContact CG2-CB 3.43Å; T76-S104 WeakPolarHBondContact CG2-OG 3.33Å; T76-K106 HydrophobicContact CG2-CD 4.38Å; T76-K106 WeakPolarHBondContact O-CD 3.38Å
77Q97.3Very high97.8Very high26 Ų2635.3 Ų35.312%0.12121%0.21CC..SBendtrans-85.4118.5172.9-176.86136.500110.2S8 G11 S79S8-Q77 WeakPolarHBondContact OG-CG 3.41Å; G11-Q77 PolarHBondContact O-NE2 2.82Å; Q77-S79 PolarHBondContact O-N 2.97Å
78P96.1Very high97.8Very high85 Ų8535.1 Ų35.155%0.55221%0.205SC*.  trans-59.5131.4176.8-24.835000111.9T76T76-P78 WeakPolarHBondContact O-CD 3.2Å
79S97Very high97.9Very high28 Ų2835.1 Ų35.120%0.19621%0.205CC..  trans-144.8128.9-178.9169.90000110.8Q77 G81 V82 G83Q77-S79 PolarHBondContact O-N 2.97Å; S79-G81 VanDerWaalsContact C-N 3.34Å; S79-G81 PolarHBondContact OG-N 2.99Å; S79-V82 PolarHBondContact OG-N 3.18Å; S79-G83 PolarHBondContact O-N 3.45Å
80L96.9Very high97.8Very high167 Ų16733.7 Ų33.787%0.87420%0.197SC*.Hα-helixtrans-64-41.3174.8-66.9174.8000111.2G83 Y84L80-G83 PolarHBondContact O-N 2.92Å; L80-Y84 WeakPolarHBondContact O-CB 3.02Å; L80-Y84 PolarHBondContact O-N 3.24Å
81G96.3Very high97.8Very high38 Ų3839.7 Ų39.739%0.39223%0.229SC..Hα-helixtrans-61.7-50.1177.900000111.4S79 G83 Y84 E85S79-G81 VanDerWaalsContact C-N 3.34Å; S79-G81 PolarHBondContact OG-N 2.99Å; G81-G83 VanDerWaalsContact C-N 3.33Å; G81-G83 PolarHBondContact O-N 3.02Å; G81-Y84 WeakPolarHBondContact O-CB 3.42Å; G81-Y84 PolarHBondContact O-N 2.92Å; G81-Y84 VanDerWaalsContact O-N 3.1Å; G81-E85 VanDerWaalsContact O-CG 3.31Å; G81-E85 WeakPolarHBondContact O-CG 3.35Å; G81-E85 PolarHBondContact O-N 3.39Å
82V98.1Very high97.8Very high9 Ų942.2 Ų42.26%0.05524%0.241CC..Hα-helixtrans-62.1-42.1178.3175.50000111.2C6 A73 V75 S79 Y84 E85 L86C6-V82 HydrophobicContact CB-CG1 3.92Å; C6-V82 HydrophobicContact CB-CG2 4.15Å; A73-V82 HydrophobicContact CB-CG1 4.41Å; V75-V82 HydrophobicContact CG1-CG1 4.09Å; S79-V82 PolarHBondContact OG-N 3.18Å; V82-Y84 VanDerWaalsContact C-N 3.32Å; V82-Y84 PolarHBondContact O-N 3.36Å; V82-E85 WeakPolarHBondContact CA-OE2 3.4Å; V82-E85 PolarHBondContact O-N 2.82Å; V82-L86 HydrophobicContact CG1-CD1 3.89Å; V82-L86 HydrophobicContact CG1-CG 4.3Å; V82-L86 WeakPolarHBondContact O-CB 3.37Å; V82-L86 VanDerWaalsContact O-CG 3.22Å; V82-L86 WeakPolarHBondContact O-CG 3.2Å; V82-L86 PolarHBondContact O-N 3.18Å
83G98.4Very high97.7Very high33 Ų3349 Ų4934%0.3427%0.272SS..Hα-helixtrans-61.6-39.7175.100000113S79 L80 G81 G87S79-G83 PolarHBondContact O-N 3.45Å; L80-G83 PolarHBondContact O-N 2.92Å; G81-G83 VanDerWaalsContact C-N 3.33Å; G81-G83 PolarHBondContact O-N 3.02Å; G83-G87 PolarHBondContact O-N 2.96Å; G83-G87 VanDerWaalsContact O-N 3.07Å
84Y98.4Very high97.6Very high100 Ų10050.8 Ų50.839%0.39228%0.28SS..Hα-helixtrans-64.4-49.4175.7174.3-100.8000111.7H58 M62 L80 G81 V82 L86 G87 R88H58-Y84 AromaticContact CD2-CE1 3.85Å; H58-Y84 AromaticContact NE2-CE1 3.71Å; H58-Y84 AromaticContact NE2-CZ 3.61Å; H58-Y84 PolarHBondContact NE2-OH 3.45Å; M62-Y84 HydrophobicContact SD-CE1 3.83Å; L80-Y84 WeakPolarHBondContact O-CB 3.02Å; L80-Y84 PolarHBondContact O-N 3.24Å; G81-Y84 WeakPolarHBondContact O-CB 3.42Å; G81-Y84 PolarHBondContact O-N 2.92Å; G81-Y84 VanDerWaalsContact O-N 3.1Å; V82-Y84 VanDerWaalsContact C-N 3.32Å; V82-Y84 PolarHBondContact O-N 3.36Å; Y84-L86 PolarHBondContact O-N 3.44Å; Y84-G87 PolarHBondContact O-N 2.99Å; Y84-R88 HydrophobicContact CD1-CG 4.42Å; Y84-R88 HydrophobicContact CD2-CG 4.44Å; Y84-R88 HydrophobicContact CE1-CG 4.1Å; Y84-R88 HydrophobicContact CE2-CG 4.09Å; Y84-R88 WeakPolarHBondContact O-CG 3.33Å; Y84-R88 PolarHBondContact O-N 2.89Å; Y84-R88 PolarHBondContact OH-NH1 3.01Å
85E98.5Very high97.6Very high28 Ų2854.9 Ų54.913%0.13130%0.298CS..Hα-helixtrans-56.6-47.7176.7-68.7168.7146.700111.4Y4 C6 L65 G81 V82 G87 R88 A89Y4-E85 WeakPolarHBondContact CE1-OE1 3.48Å; Y4-E85 PolarHBondContact OH-OE1 3.37Å; C6-E85 PolarHBondContact SG-OE2 2.96Å; L65-E85 HydrophobicContact CD1-CB 4.33Å; G81-E85 VanDerWaalsContact O-CG 3.31Å; G81-E85 WeakPolarHBondContact O-CG 3.35Å; G81-E85 PolarHBondContact O-N 3.39Å; V82-E85 WeakPolarHBondContact CA-OE2 3.4Å; V82-E85 PolarHBondContact O-N 2.82Å; E85-G87 PolarHBondContact O-N 2.8Å; E85-R88 PolarHBondContact O-N 2.66Å; E85-A89 VanDerWaalsContact O-CB 3.23Å; E85-A89 WeakPolarHBondContact O-CB 3.27Å; E85-A89 PolarHBondContact O-N 3.43Å
86L98.6Very high97.6Very high2 Ų254.3 Ų54.31%0.0130%0.295CS..Hα-helixtrans-62.5-40.7179-71.5174.2000112.5A73 V75 V82 Y84 A89 L90 I96 I112A73-L86 HydrophobicContact CB-CD1 4.28Å; A73-L86 HydrophobicContact CB-CD2 3.86Å; A73-L86 HydrophobicContact CB-CG 4.42Å; V75-L86 HydrophobicContact CG1-CD1 3.93Å; V82-L86 HydrophobicContact CG1-CD1 3.89Å; V82-L86 HydrophobicContact CG1-CG 4.3Å; V82-L86 WeakPolarHBondContact O-CB 3.37Å; V82-L86 VanDerWaalsContact O-CG 3.22Å; V82-L86 WeakPolarHBondContact O-CG 3.2Å; V82-L86 PolarHBondContact O-N 3.18Å; Y84-L86 PolarHBondContact O-N 3.44Å; L86-A89 PolarHBondContact O-N 2.89Å; L86-L90 WeakPolarHBondContact O-CB 3.27Å; L86-L90 PolarHBondContact O-N 3.19Å; L86-I96 HydrophobicContact CD2-CG2 3.52Å; L86-I112 HydrophobicContact CB-CD1 4.41Å; L86-I112 HydrophobicContact CD1-CD1 3.81Å
87G98.1Very high97.6Very high35 Ų3554.3 Ų54.336%0.36130%0.295SS..Hα-helixtrans-62.4-48.1175.300000112G83 Y84 E85 A89 L90 D91G83-G87 PolarHBondContact O-N 2.96Å; G83-G87 VanDerWaalsContact O-N 3.07Å; Y84-G87 PolarHBondContact O-N 2.99Å; E85-G87 PolarHBondContact O-N 2.8Å; G87-A89 VanDerWaalsContact C-N 3.33Å; G87-A89 PolarHBondContact O-N 2.99Å; G87-L90 PolarHBondContact O-N 3.27Å; G87-D91 PolarHBondContact O-N 2.69Å
88R98.4Very high97.7Very high85 Ų8553 Ų5332%0.32129%0.289SS..Hα-helixtrans-61.9-41.5177.4-66.2-60.8-59.8-82.3-1.2111.9M62 L65 Y84 E85 D91 M92M62-R88 HydrophobicContact CE-CB 4.05Å; M62-R88 HydrophobicContact CE-CG 4.18Å; M62-R88 VanDerWaalsContact CE-CZ 3.41Å; M62-R88 HydrophobicContact SD-CB 4.38Å; M62-R88 HydrophobicContact SD-CG 4.09Å; L65-R88 HydrophobicContact CD2-CB 3.88Å; Y84-R88 HydrophobicContact CD1-CG 4.42Å; Y84-R88 HydrophobicContact CD2-CG 4.44Å; Y84-R88 HydrophobicContact CE1-CG 4.1Å; Y84-R88 HydrophobicContact CE2-CG 4.09Å; Y84-R88 WeakPolarHBondContact O-CG 3.33Å; Y84-R88 PolarHBondContact O-N 2.89Å; Y84-R88 PolarHBondContact OH-NH1 3.01Å; E85-R88 PolarHBondContact O-N 2.66Å; R88-D91 PolarHBondContact O-N 2.94Å; R88-M92 VanDerWaalsContact O-CG 3.24Å; R88-M92 WeakPolarHBondContact O-CG 3.23Å; R88-M92 PolarHBondContact O-N 2.97Å
89A98.1Very high97.8Very high0 Ų049 Ų490%026%0.263CS..Hα-helixtrans-66.2-38.9179.500000113.5L65 I71 E85 L86 G87 M92 H93 K94 I96L65-A89 HydrophobicContact CD2-CB 4.41Å; I71-A89 HydrophobicContact CD1-CB 3.13Å; I71-A89 HydrophobicContact CG1-CB 4.49Å; E85-A89 VanDerWaalsContact O-CB 3.23Å; E85-A89 WeakPolarHBondContact O-CB 3.27Å; E85-A89 PolarHBondContact O-N 3.43Å; L86-A89 PolarHBondContact O-N 2.89Å; G87-A89 VanDerWaalsContact C-N 3.33Å; G87-A89 PolarHBondContact O-N 2.99Å; A89-M92 CarbonylContact O-C 3.59Å; A89-M92 PolarHBondContact O-N 3.38Å; A89-H93 PolarHBondContact O-N 2.86Å; A89-K94 HydrophobicContact CB-CB 4.21Å; A89-K94 HydrophobicContact CB-CG 4.35Å; A89-K94 WeakPolarHBondContact O-CB 3.44Å; A89-K94 PolarHBondContact O-N 3.04Å; A89-I96 HydrophobicContact CB-CD1 3.76Å; A89-I96 HydrophobicContact CB-CG1 4.21Å
90L96.6Very high97.9Very high58 Ų5848 Ų4830%0.30426%0.255SS..Hα-helixtrans-63-45.1175.9179.859.1000110.6L86 G87 M92 H93 I96 A115 F121L86-L90 WeakPolarHBondContact O-CB 3.27Å; L86-L90 PolarHBondContact O-N 3.19Å; G87-L90 PolarHBondContact O-N 3.27Å; L90-M92 PolarHBondContact O-N 2.83Å; L90-H93 WeakPolarHBondContact O-CA 3.45Å; L90-H93 PolarHBondContact O-N 3.33Å; L90-I96 HydrophobicContact CB-CD1 4.17Å; L90-A115 HydrophobicContact CD2-CB 4.32Å; L90-F121 HydrophobicContact CB-CD2 4.47Å; L90-F121 HydrophobicContact CD1-CB 4.33Å; L90-F121 HydrophobicContact CD1-CD2 4.09Å; L90-F121 HydrophobicContact CD2-CD2 4.32Å
91D96.9Very high97.9Very high127 Ų12740.5 Ų40.568%0.67922%0.215SC*.Hα-helixtrans-62-31.4174.5-75.2-12.6000112.3G87 R88 H93G87-D91 PolarHBondContact O-N 2.69Å; R88-D91 PolarHBondContact O-N 2.94Å; D91-H93 PolarHBondContact O-CE1 3.35Å; D91-H93 PolarHBondContact O-N 3.01Å; D91-H93 PolarHBondContact O-ND1 3.15Å
92M97.3Very high98Very high53 Ų5341.9 Ų41.926%0.26122%0.217SC..THydrogen-bonded Turntrans-79.33.7172.9-67.6176.8-170.100113.9M62 M66 R88 A89 L90 K94M62-M92 HydrophobicContact CE-CE 3.45Å; M62-M92 VanDerWaalsContact CE-CE 3.45Å; M66-M92 HydrophobicContact CB-SD 4.45Å; M66-M92 HydrophobicContact CE-CE 4.38Å; R88-M92 VanDerWaalsContact O-CG 3.24Å; R88-M92 WeakPolarHBondContact O-CG 3.23Å; R88-M92 PolarHBondContact O-N 2.97Å; A89-M92 CarbonylContact O-C 3.59Å; A89-M92 PolarHBondContact O-N 3.38Å; L90-M92 PolarHBondContact O-N 2.83Å; M92-K94 HydrophobicContact CB-CG 3.93Å; M92-K94 PolarHBondContact O-N 3.11Å
93H96.6Very high97.8Very high141 Ų14146 Ų4665%0.65325%0.246SC*.THydrogen-bonded Turntrans56.733.2-179.3-57.861.3000113A89 L90 D91 L120A89-H93 PolarHBondContact O-N 2.86Å; L90-H93 WeakPolarHBondContact O-CA 3.45Å; L90-H93 PolarHBondContact O-N 3.33Å; D91-H93 PolarHBondContact O-CE1 3.35Å; D91-H93 PolarHBondContact O-N 3.01Å; D91-H93 PolarHBondContact O-ND1 3.15Å; H93-L120 HydrophobicContact CB-CD1 4.17Å
94K97.4Very high97.6Very high39 Ų3946.5 Ų46.517%0.1724%0.244CC..  trans-74151.3176.8-62.3-63.5-173.11750110.8M66 S68 I71 A89 M92 I96M66-K94 WeakPolarHBondContact O-CE 3.45Å; M66-K94 PolarHBondContact O-NZ 2.9Å; S68-K94 WeakPolarHBondContact O-CE 3.21Å; S68-K94 PolarHBondContact O-NZ 3.23Å; I71-K94 HydrophobicContact CD1-CB 4.14Å; I71-K94 HydrophobicContact CD1-CG 4.4Å; I71-K94 HydrophobicContact CG1-CB 4.33Å; A89-K94 HydrophobicContact CB-CB 4.21Å; A89-K94 HydrophobicContact CB-CG 4.35Å; A89-K94 WeakPolarHBondContact O-CB 3.44Å; A89-K94 PolarHBondContact O-N 3.04Å; M92-K94 HydrophobicContact CB-CG 3.93Å; M92-K94 PolarHBondContact O-N 3.11Å; K94-I96 HydrophobicContact CB-CG1 4.43Å
95K97.7Very high97.4Very high85 Ų8545.2 Ų45.237%0.3726%0.261SS..EExtended strand (participates in β ladder)trans-75.2124.3168.1-64.6178.3-176.3174.40108.6V70 I71 L120 L142V70-K95 WeakPolarHBondContact CA-O 3.39Å; V70-K95 HydrophobicContact CG2-CB 4.08Å; I71-K95 PolarHBondContact N-O 3.37Å; K95-L120 HydrophobicContact CG-CD2 3.93Å; K95-L142 HydrophobicContact CD-CD2 3.66Å
96I98.5Very high97.3Very high0 Ų047.3 Ų47.30%027%0.27CS..EExtended strand (participates in β ladder)trans-128.6124-172.1-63.3160.4000108.6I71 L86 A89 L90 K94 L120 F121 Q122I71-I96 HydrophobicContact CB-CG1 4.15Å; I71-I96 HydrophobicContact CD1-CG1 4.37Å; I71-I96 WeakPolarHBondContact O-CA 3.4Å; L86-I96 HydrophobicContact CD2-CG2 3.52Å; A89-I96 HydrophobicContact CB-CD1 3.76Å; A89-I96 HydrophobicContact CB-CG1 4.21Å; L90-I96 HydrophobicContact CB-CD1 4.17Å; K94-I96 HydrophobicContact CB-CG1 4.43Å; I96-L120 PolarHBondContact N-O 3.3Å; I96-F121 HydrophobicContact CB-CD2 4.1Å; I96-F121 HydrophobicContact CB-CE2 4.44Å; I96-F121 HydrophobicContact CD1-CD2 3.64Å; I96-F121 HydrophobicContact CD1-CE2 3.94Å; I96-F121 HydrophobicContact CG1-CD2 4.49Å; I96-F121 HydrophobicContact CG2-CD2 3.98Å; I96-F121 HydrophobicContact CG2-CE2 3.86Å; I96-F121 HydrophobicContact CG2-CG 4.47Å; I96-F121 HydrophobicContact CG2-CZ 4.22Å; I96-Q122 PolarHBondContact O-N 3.21Å
97L98.6Very high97.1Very high1 Ų152.5 Ų52.51%0.00531%0.307CS..EExtended strand (participates in β ladder)trans-115.1113167.2176.463.9000109.5I71 I72 A73 L99 Q122 R124 L135 Y138I71-L97 PolarHBondContact O-N 2.8Å; I72-L97 CarbonylContact C-O 3.56Å; I72-L97 WeakPolarHBondContact CA-O 3.43Å; I72-L97 HydrophobicContact CD1-CB 3.84Å; I72-L97 HydrophobicContact CD1-CD2 4.17Å; A73-L97 PolarHBondContact N-O 3.21Å; L97-L99 HydrophobicContact CD2-CD2 4.2Å; L97-L99 HydrophobicContact CG-CD2 4.24Å; L97-Q122 HydrophobicContact CD1-CB 4.1Å; L97-R124 HydrophobicContact CD1-CB 4.29Å; L97-R124 HydrophobicContact CD1-CG 3.65Å; L97-L135 HydrophobicContact CD2-CD2 4.26Å; L97-Y138 HydrophobicContact CB-CD2 4.34Å; L97-Y138 HydrophobicContact CB-CE1 4.22Å; L97-Y138 HydrophobicContact CB-CE2 3.95Å; L97-Y138 HydrophobicContact CD1-CD2 4.42Å; L97-Y138 HydrophobicContact CD2-CD1 3.92Å; L97-Y138 HydrophobicContact CD2-CD2 3.9Å; L97-Y138 HydrophobicContact CD2-CE1 4.36Å; L97-Y138 HydrophobicContact CD2-CE2 4.36Å; L97-Y138 HydrophobicContact CD2-CG 3.66Å; L97-Y138 HydrophobicContact CG-CD2 4.45Å
98C98.6Very high97.1Very high0 Ų051.9 Ų51.90%030%0.295CS..EExtended strand (participates in β ladder)trans-91.3134.7169.7-66.70000110.5A73 V75 Q122 V123 R124A73-C98 CarbonylContact O-C 3.53Å; A73-C98 WeakPolarHBondContact O-CA 3.43Å; V75-C98 HydrophobicContact CG1-CB 4.26Å; V75-C98 HydrophobicContact CG2-CB 3.92Å; C98-Q122 PolarHBondContact N-O 3.08Å; C98-V123 HydrophobicContact CB-CB 4.38Å; C98-V123 HydrophobicContact CB-CG2 3.82Å; C98-V123 CarbonylContact O-C 3.44Å; C98-V123 WeakPolarHBondContact O-CA 3.23Å; C98-R124 PolarHBondContact O-N 3.16Å
99L98.6Very high97.1Very high0 Ų050.7 Ų50.70%030%0.299CS..EExtended strand (participates in β ladder)trans-111.3124.5176.3-61.1173.2000108.4I22 I72 A73 E74 V75 L97 R124 Y126 V131 I134 L135I22-L99 HydrophobicContact CD1-CD1 3.99Å; I72-L99 HydrophobicContact CG2-CD1 4.05Å; A73-L99 PolarHBondContact O-N 3.42Å; E74-L99 VanDerWaalsContact OE1-O 3.13Å; V75-L99 VanDerWaalsContact CG2-O 3.26Å; V75-L99 WeakPolarHBondContact CG2-O 3.34Å; V75-L99 PolarHBondContact N-O 3.4Å; L97-L99 HydrophobicContact CD2-CD2 4.2Å; L97-L99 HydrophobicContact CG-CD2 4.24Å; L99-R124 HydrophobicContact CD2-CB 4.33Å; L99-Y126 HydrophobicContact CB-CD1 4Å; L99-Y126 HydrophobicContact CB-CE1 3.7Å; L99-V131 HydrophobicContact CD1-CG2 4.04Å; L99-I134 HydrophobicContact CD2-CG2 3.96Å; L99-L135 HydrophobicContact CD1-CD2 4.37Å
100F98.6Very high97.1Very high8 Ų854.6 Ų54.64%0.03533%0.332CS..EExtended strand (participates in β ladder)trans-130.3135.7-178.7177.9-108.7000111.5V75 P102 K106 L108 R113 R124 D125 Y126V75-F100 HydrophobicContact CG2-CB 4.06Å; F100-P102 HydrophobicContact CD1-CG 4.01Å; F100-P102 HydrophobicContact CE1-CB 4.19Å; F100-P102 HydrophobicContact CE1-CG 4.04Å; F100-P102 VanDerWaalsContact O-CD 3.3Å; F100-P102 WeakPolarHBondContact O-CD 3.47Å; F100-K106 WeakPolarHBondContact CZ-O 3.37Å; F100-L108 HydrophobicContact CB-CD2 4.28Å; F100-L108 HydrophobicContact CD1-CB 4.18Å; F100-L108 HydrophobicContact CD2-CB 3.86Å; F100-L108 HydrophobicContact CD2-CD1 3.99Å; F100-L108 HydrophobicContact CD2-CG 4.34Å; F100-L108 HydrophobicContact CE1-CB 4.09Å; F100-L108 HydrophobicContact CE2-CB 3.78Å; F100-L108 HydrophobicContact CE2-CD1 4.46Å; F100-L108 HydrophobicContact CG-CB 4.06Å; F100-L108 HydrophobicContact CG-CD1 4.48Å; F100-L108 HydrophobicContact CG-CD2 4.23Å; F100-L108 HydrophobicContact CG-CG 4.49Å; F100-L108 HydrophobicContact CZ-CB 3.9Å; F100-R113 VanDerWaalsContact CD1-NH2 3.35Å; F100-R124 PolarHBondContact N-O 3.15Å; F100-D125 VanDerWaalsContact CD1-OD1 3.32Å; F100-D125 WeakPolarHBondContact CD1-OD1 3.49Å; F100-D125 CarbonylContact O-C 3.5Å; F100-D125 VanDerWaalsContact O-CA 3.26Å; F100-D125 WeakPolarHBondContact O-CA 3.34Å; F100-Y126 WeakPolarHBondContact O-CD1 3.44Å; F100-Y126 PolarHBondContact O-N 2.89Å
101R97.9Very high97.2Very high8 Ų859.2 Ų59.23%0.0335%0.354CS..  trans-102.1102.2175.8-60.2-170.8-60.4-62-9.6111.1D15 E74 T76 S103 S104 Y126 E128D15-R101 IonicContact OD1-CZ 3.7Å; D15-R101 IonicContact OD1-NH2 3.51Å; D15-R101 PolarHBondContact OD1-NH2 2.97Å; D15-R101 IonicContact OD2-CZ 3.28Å; D15-R101 IonicContact OD2-NH2 2.81Å; D15-R101 PolarHBondContact OD2-NH2 2.96Å; E74-R101 IonicContact OE1-CZ 3.56Å; E74-R101 IonicContact OE1-NH1 3.21Å; E74-R101 PolarHBondContact OE1-NH1 2.54Å; E74-R101 IonicContact OE2-NH1 3.3Å; E74-R101 PolarHBondContact OE2-NH1 2.75Å; T76-R101 HydrophobicContact CG2-CB 4.14Å; T76-R101 PolarHBondContact OG1-N 2.97Å; T76-R101 PolarHBondContact OG1-NH1 2.76Å; R101-S103 PolarHBondContact O-N 3.46Å; R101-S104 VanDerWaalsContact O-CB 3.31Å; R101-S104 WeakPolarHBondContact O-CB 3.45Å; R101-S104 PolarHBondContact O-N 3.27Å; R101-S104 PolarHBondContact O-OG 3.5Å; R101-Y126 WeakPolarHBondContact CA-O 3.33Å; R101-Y126 HydrophobicContact CB-CE1 4.42Å; R101-Y126 WeakPolarHBondContact CD-OH 3.43Å; R101-Y126 HydrophobicContact CG-CD1 3.82Å; R101-Y126 HydrophobicContact CG-CE1 3.22Å; R101-Y126 HydrophobicContact CG-CE2 4.05Å; R101-Y126 HydrophobicContact CG-CG 4.43Å; R101-Y126 PolarHBondContact NH1-OH 3.22Å; R101-E128 IonicContact NE-OE1 3.42Å
102P97.2Very high97.2Very high67 Ų6754.4 Ų54.444%0.43533%0.328SS..G310 helixtrans-63.7-26.1176.6-20.132.3000113.1F100 S104 G105 D125F100-P102 HydrophobicContact CD1-CG 4.01Å; F100-P102 HydrophobicContact CE1-CB 4.19Å; F100-P102 HydrophobicContact CE1-CG 4.04Å; F100-P102 VanDerWaalsContact O-CD 3.3Å; F100-P102 WeakPolarHBondContact O-CD 3.47Å; P102-S104 PolarHBondContact O-N 3.22Å; P102-G105 PolarHBondContact O-N 3.41Å; P102-D125 HydrophobicContact CG-CB 3.78Å
103S95.4Very high97.2Very high95 Ų9556.6 Ų56.666%0.66433%0.333SS*.G310 helixtrans-65.1-14.2177.354.80000113.8R101 G105R101-S103 PolarHBondContact O-N 3.46Å; S103-G105 PolarHBondContact O-N 3.23Å
104S94.4Very high97.3Very high44 Ų4453 Ų5331%0.30834%0.335SS..G310 helixtrans-66.9-12.3176.266.60000114.1T76 R101 P102 K106T76-S104 VanDerWaalsContact CG2-CB 3.43Å; T76-S104 WeakPolarHBondContact CG2-OG 3.33Å; R101-S104 VanDerWaalsContact O-CB 3.31Å; R101-S104 WeakPolarHBondContact O-CB 3.45Å; R101-S104 PolarHBondContact O-N 3.27Å; R101-S104 PolarHBondContact O-OG 3.5Å; P102-S104 PolarHBondContact O-N 3.22Å; S104-K106 PolarHBondContact O-N 3.47Å; S104-K106 PolarHBondContact OG-N 3.01Å
105G94.5Very high97.3Very high73 Ų7352.5 Ų52.575%0.75334%0.337SS*.SBendtrans74.3-1.1-173.200000114P102 S103P102-G105 PolarHBondContact O-N 3.41Å; S103-G105 PolarHBondContact O-N 3.23Å
106K94.4Very high97.3Very high73 Ų7351.5 Ų51.532%0.31734%0.338SS..  trans-84.9162.3174.8-62.4172.1-170.7160.20110.3T76 F100 S104T76-K106 HydrophobicContact CG2-CD 4.38Å; T76-K106 WeakPolarHBondContact O-CD 3.38Å; F100-K106 WeakPolarHBondContact CZ-O 3.37Å; S104-K106 PolarHBondContact O-N 3.47Å; S104-K106 PolarHBondContact OG-N 3.01Å
107S96.1Very high97.1Very high111 Ų11155.3 Ų55.378%0.77636%0.359SS*.  trans-109.4130.4169.9-65.90000109.4
108L97.7Very high96.3Very high21 Ų2158.4 Ų58.411%0.1139%0.391CS..  trans-63.7141172.9-17759000109.9V75 F100 A110 I112 R113 V123V75-L108 HydrophobicContact CB-CD1 3.95Å; V75-L108 HydrophobicContact CG2-CD1 3.58Å; V75-L108 HydrophobicContact CG2-CD2 4.45Å; F100-L108 HydrophobicContact CB-CD2 4.28Å; F100-L108 HydrophobicContact CD1-CB 4.18Å; F100-L108 HydrophobicContact CD2-CB 3.86Å; F100-L108 HydrophobicContact CD2-CD1 3.99Å; F100-L108 HydrophobicContact CD2-CG 4.34Å; F100-L108 HydrophobicContact CE1-CB 4.09Å; F100-L108 HydrophobicContact CE2-CB 3.78Å; F100-L108 HydrophobicContact CE2-CD1 4.46Å; F100-L108 HydrophobicContact CG-CB 4.06Å; F100-L108 HydrophobicContact CG-CD1 4.48Å; F100-L108 HydrophobicContact CG-CD2 4.23Å; F100-L108 HydrophobicContact CG-CG 4.49Å; F100-L108 HydrophobicContact CZ-CB 3.9Å; L108-A110 PolarHBondContact O-N 3.23Å; L108-I112 HydrophobicContact CD1-CB 4.21Å; L108-I112 HydrophobicContact CD1-CG2 4.07Å; L108-I112 HydrophobicContact CD2-CG2 4.22Å; L108-I112 HydrophobicContact CG-CB 4.37Å; L108-I112 HydrophobicContact CG-CG2 4.37Å; L108-R113 HydrophobicContact CD2-CB 4.13Å; L108-R113 HydrophobicContact CG-CB 4.47Å; L108-V123 HydrophobicContact CD2-CG1 3.72Å; L108-V123 HydrophobicContact CD2-CG2 4.39Å
109S97.9Very high95.9Very high60 Ų6061.9 Ų61.942%0.4242%0.415SS..  trans-51.7132.2175.2173.40000111.6M111 I112 R113S109-M111 PolarHBondContact O-N 2.92Å; S109-M111 PolarHBondContact OG-N 3.15Å; S109-I112 PolarHBondContact O-N 3.08Å; S109-I112 VanDerWaalsContact O-N 3.09Å; S109-R113 PolarHBondContact O-N 3.43Å
110A98.1Very high95.7Very high83 Ų8364.4 Ų64.469%0.68643%0.428SS*.Hα-helixtrans-59.4-30.5175.500000112.2L108 G114L108-A110 PolarHBondContact O-N 3.23Å; A110-G114 WeakPolarHBondContact O-CA 3.34Å; A110-G114 PolarHBondContact O-N 2.96Å
111M97.9Very high95.7Very high155 Ų15564.1 Ų64.176%0.76443%0.427SS*.Hα-helixtrans-68-38.4176.5-63.8-64.2-68.500112S109 A115S109-M111 PolarHBondContact O-N 2.92Å; S109-M111 PolarHBondContact OG-N 3.15Å; M111-A115 WeakPolarHBondContact O-CB 3.31Å; M111-A115 PolarHBondContact O-N 3.44Å
112I98.3Very high95.7Very high25 Ų2566 Ų6613%0.12844%0.436CS..Hα-helixtrans-75.2-46.6177.7-60.1-55.8000110.4L86 L108 S109 G114 A115 F121 V123L86-I112 HydrophobicContact CB-CD1 4.41Å; L86-I112 HydrophobicContact CD1-CD1 3.81Å; L108-I112 HydrophobicContact CD1-CB 4.21Å; L108-I112 HydrophobicContact CD1-CG2 4.07Å; L108-I112 HydrophobicContact CD2-CG2 4.22Å; L108-I112 HydrophobicContact CG-CB 4.37Å; L108-I112 HydrophobicContact CG-CG2 4.37Å; S109-I112 PolarHBondContact O-N 3.08Å; S109-I112 VanDerWaalsContact O-N 3.09Å; I112-G114 VanDerWaalsContact C-N 3.31Å; I112-G114 PolarHBondContact O-N 3.35Å; I112-A115 PolarHBondContact O-N 3.45Å; I112-F121 HydrophobicContact CG2-CE1 4.22Å; I112-F121 HydrophobicContact CG2-CZ 4.12Å; I112-F121 WeakPolarHBondContact O-CE1 3.42Å; I112-V123 HydrophobicContact CG2-CG2 4.4Å
113R97.9Very high95.8Very high100 Ų10064 Ų6438%0.37742%0.422SS..Hα-helixtrans-65.9-35.1179.3-168.5167.1-68.7-96.3-5.2112.2F100 L108 S109 A115 V116 D125F100-R113 VanDerWaalsContact CD1-NH2 3.35Å; L108-R113 HydrophobicContact CD2-CB 4.13Å; L108-R113 HydrophobicContact CG-CB 4.47Å; S109-R113 PolarHBondContact O-N 3.43Å; R113-A115 VanDerWaalsContact C-N 3.3Å; R113-V116 WeakPolarHBondContact O-CG2 3.49Å; R113-D125 IonicContact CZ-OD1 3.59Å; R113-D125 IonicContact CZ-OD2 3.75Å; R113-D125 IonicContact NH1-OD1 3.4Å; R113-D125 PolarHBondContact NH1-OD1 3.35Å; R113-D125 IonicContact NH1-OD2 2.99Å; R113-D125 PolarHBondContact NH1-OD2 2.93Å; R113-D125 IonicContact NH2-OD1 2.85Å; R113-D125 PolarHBondContact NH2-OD1 3.33Å; R113-D125 IonicContact NH2-OD2 2.85Å
114G97.8Very high95.9Very high66 Ų6663.6 Ų63.668%0.6841%0.406SS*.Hα-helixtrans-75-14.5177.500000114.6A110 I112 V116A110-G114 WeakPolarHBondContact O-CA 3.34Å; A110-G114 PolarHBondContact O-N 2.96Å; I112-G114 VanDerWaalsContact C-N 3.31Å; I112-G114 PolarHBondContact O-N 3.35Å; G114-V116 VanDerWaalsContact C-N 3.3Å
115A97.4Very high96.1Very high27 Ų2765.1 Ų65.122%0.22341%0.411CS..THydrogen-bonded Turntrans-80.2-8.817700000113.6L90 M111 I112 R113 D117 F121L90-A115 HydrophobicContact CD2-CB 4.32Å; M111-A115 WeakPolarHBondContact O-CB 3.31Å; M111-A115 PolarHBondContact O-N 3.44Å; I112-A115 PolarHBondContact O-N 3.45Å; R113-A115 VanDerWaalsContact C-N 3.3Å; A115-D117 PolarHBondContact O-N 2.91Å; A115-F121 HydrophobicContact CB-CD1 4.05Å; A115-F121 HydrophobicContact CB-CD2 4.24Å; A115-F121 HydrophobicContact CB-CE1 3.97Å; A115-F121 HydrophobicContact CB-CE2 4.16Å; A115-F121 HydrophobicContact CB-CG 4.19Å; A115-F121 HydrophobicContact CB-CZ 4.04Å; A115-F121 WeakPolarHBondContact O-CB 3.41Å
116V97.3Very high96.2Very high65 Ų6561.9 Ų61.939%0.39438%0.376SS..  trans-61.4122.6179.6176.90000110.6R113 G114 F121 V123R113-V116 WeakPolarHBondContact O-CG2 3.49Å; G114-V116 VanDerWaalsContact C-N 3.3Å; V116-F121 WeakPolarHBondContact CA-O 3.31Å; V116-F121 HydrophobicContact CG2-CD1 4.23Å; V116-V123 HydrophobicContact CG2-CB 3.77Å; V116-V123 HydrophobicContact CG2-CG2 3.4Å; V116-V123 VanDerWaalsContact CG2-CG2 3.4Å
117D94.1Very high96.4Very high80 Ų8063.5 Ų63.543%0.42838%0.384SS..  trans-116.6-0.7-178.668.410.9000113.3A115 S119 L120 F121A115-D117 PolarHBondContact O-N 2.91Å; D117-S119 VanDerWaalsContact CG-OG 3.28Å; D117-S119 PolarHBondContact O-N 3.28Å; D117-S119 WeakPolarHBondContact OD1-CA 3.34Å; D117-S119 PolarHBondContact OD1-N 3.48Å; D117-S119 PolarHBondContact OD1-OG 2.76Å; D117-S119 PolarHBondContact OD2-OG 3.28Å; D117-L120 PolarHBondContact OD1-N 2.85Å; D117-F121 PolarHBondContact N-O 3.49Å; D117-F121 PolarHBondContact OD1-N 3.02Å
118G82.9Confident96.3Very high66 Ų6662.9 Ų62.968%0.6837%0.368SS*.SBendtrans73.67.2-178.600000114.5
119S90.1Very high96.2Very high73 Ų7368.2 Ų68.251%0.5139%0.393SS..SBendtrans-130.7-91.2-178.865.40000111.1D117 Q122D117-S119 VanDerWaalsContact CG-OG 3.28Å; D117-S119 PolarHBondContact O-N 3.28Å; D117-S119 WeakPolarHBondContact OD1-CA 3.34Å; D117-S119 PolarHBondContact OD1-N 3.48Å; D117-S119 PolarHBondContact OD1-OG 2.76Å; D117-S119 PolarHBondContact OD2-OG 3.28Å; S119-Q122 PolarHBondContact O-NE2 3.25Å; S119-Q122 VanDerWaalsContact O-NE2 3.11Å
120L94.8Very high96.2Very high52 Ų5269.4 Ų69.427%0.27239%0.392SS..SBendtrans-74.6-35.4-177.8-64.8174.4000111.7H93 K95 I96 D117H93-L120 HydrophobicContact CB-CD1 4.17Å; K95-L120 HydrophobicContact CG-CD2 3.93Å; I96-L120 PolarHBondContact N-O 3.3Å; D117-L120 PolarHBondContact OD1-N 2.85Å
121F98Very high96.1Very high2 Ų265.5 Ų65.51%0.00936%0.359CS..EExtended strand (participates in β ladder)trans-111.7112.4-178.6-158.4-70.9000111L90 I96 I112 A115 V116 D117 V123L90-F121 HydrophobicContact CB-CD2 4.47Å; L90-F121 HydrophobicContact CD1-CB 4.33Å; L90-F121 HydrophobicContact CD1-CD2 4.09Å; L90-F121 HydrophobicContact CD2-CD2 4.32Å; I96-F121 HydrophobicContact CB-CD2 4.1Å; I96-F121 HydrophobicContact CB-CE2 4.44Å; I96-F121 HydrophobicContact CD1-CD2 3.64Å; I96-F121 HydrophobicContact CD1-CE2 3.94Å; I96-F121 HydrophobicContact CG1-CD2 4.49Å; I96-F121 HydrophobicContact CG2-CD2 3.98Å; I96-F121 HydrophobicContact CG2-CE2 3.86Å; I96-F121 HydrophobicContact CG2-CG 4.47Å; I96-F121 HydrophobicContact CG2-CZ 4.22Å; I112-F121 HydrophobicContact CG2-CE1 4.22Å; I112-F121 HydrophobicContact CG2-CZ 4.12Å; I112-F121 WeakPolarHBondContact O-CE1 3.42Å; A115-F121 HydrophobicContact CB-CD1 4.05Å; A115-F121 HydrophobicContact CB-CD2 4.24Å; A115-F121 HydrophobicContact CB-CE1 3.97Å; A115-F121 HydrophobicContact CB-CE2 4.16Å; A115-F121 HydrophobicContact CB-CG 4.19Å; A115-F121 HydrophobicContact CB-CZ 4.04Å; A115-F121 WeakPolarHBondContact O-CB 3.41Å; V116-F121 WeakPolarHBondContact CA-O 3.31Å; V116-F121 HydrophobicContact CG2-CD1 4.23Å; D117-F121 PolarHBondContact N-O 3.49Å; D117-F121 PolarHBondContact OD1-N 3.02Å; F121-V123 HydrophobicContact CD1-CG2 4.48Å; F121-V123 HydrophobicContact CE1-CG2 3.98Å
122Q98.1Very high96.1Very high47 Ų4762.2 Ų62.222%0.2234%0.342CS..EExtended strand (participates in β ladder)trans-121.7144.2-179.9-61.6-179.642.500111I96 L97 C98 S119I96-Q122 PolarHBondContact O-N 3.21Å; L97-Q122 HydrophobicContact CD1-CB 4.1Å; C98-Q122 PolarHBondContact N-O 3.08Å; S119-Q122 PolarHBondContact O-NE2 3.25Å; S119-Q122 VanDerWaalsContact O-NE2 3.11Å
123V98.4Very high96.1Very high25 Ų2563.1 Ų63.115%0.15236%0.357CS..EExtended strand (participates in β ladder)trans-122.1127.1169.2175.40000107.7C98 L108 I112 V116 F121C98-V123 HydrophobicContact CB-CB 4.38Å; C98-V123 HydrophobicContact CB-CG2 3.82Å; C98-V123 CarbonylContact O-C 3.44Å; C98-V123 WeakPolarHBondContact O-CA 3.23Å; L108-V123 HydrophobicContact CD2-CG1 3.72Å; L108-V123 HydrophobicContact CD2-CG2 4.39Å; I112-V123 HydrophobicContact CG2-CG2 4.4Å; V116-V123 HydrophobicContact CG2-CB 3.77Å; V116-V123 HydrophobicContact CG2-CG2 3.4Å; V116-V123 VanDerWaalsContact CG2-CG2 3.4Å; F121-V123 HydrophobicContact CD1-CG2 4.48Å; F121-V123 HydrophobicContact CE1-CG2 3.98Å
124R97.9Very high96.1Very high87 Ų8759.4 Ų59.433%0.32834%0.344SS..EExtended strand (participates in β ladder)trans-114.1117.2172.1-66.9-67.3-171.5123.53.7109.1L97 C98 L99 F100 I134 E137L97-R124 HydrophobicContact CD1-CB 4.29Å; L97-R124 HydrophobicContact CD1-CG 3.65Å; C98-R124 PolarHBondContact O-N 3.16Å; L99-R124 HydrophobicContact CD2-CB 4.33Å; F100-R124 PolarHBondContact N-O 3.15Å; R124-I134 HydrophobicContact CB-CG2 4.16Å; R124-I134 HydrophobicContact CG-CG2 4.09Å; R124-E137 IonicContact CZ-OE1 3.25Å; R124-E137 IonicContact NH1-OE1 3.85Å; R124-E137 PolarHBondContact NH1-OE1 3.17Å; R124-E137 IonicContact NH1-OE2 3.52Å; R124-E137 IonicContact NH2-OE1 2.76Å; R124-E137 PolarHBondContact NH2-OE1 2.72Å
125D98.3Very high96Very high77 Ų7756.2 Ų56.241%0.41231%0.312SS..EExtended strand (participates in β ladder)trans-75.1130.4167.5-66.2-18.5000107.9F100 P102 R113F100-D125 VanDerWaalsContact CD1-OD1 3.32Å; F100-D125 WeakPolarHBondContact CD1-OD1 3.49Å; F100-D125 CarbonylContact O-C 3.5Å; F100-D125 VanDerWaalsContact O-CA 3.26Å; F100-D125 WeakPolarHBondContact O-CA 3.34Å; P102-D125 HydrophobicContact CG-CB 3.78Å; R113-D125 IonicContact CZ-OD1 3.59Å; R113-D125 IonicContact CZ-OD2 3.75Å; R113-D125 IonicContact NH1-OD1 3.4Å; R113-D125 PolarHBondContact NH1-OD1 3.35Å; R113-D125 IonicContact NH1-OD2 2.99Å; R113-D125 PolarHBondContact NH1-OD2 2.93Å; R113-D125 IonicContact NH2-OD1 2.85Å; R113-D125 PolarHBondContact NH2-OD1 3.33Å; R113-D125 IonicContact NH2-OD2 2.85Å
126Y98Very high96Very high4 Ų459.6 Ų59.62%0.01632%0.323CS..  trans-145.6161.8-172.283.6-69.6000113.9I18 L99 F100 R101 V131 I134I18-Y126 WeakPolarHBondContact CG2-OH 3.42Å; L99-Y126 HydrophobicContact CB-CD1 4Å; L99-Y126 HydrophobicContact CB-CE1 3.7Å; F100-Y126 WeakPolarHBondContact O-CD1 3.44Å; F100-Y126 PolarHBondContact O-N 2.89Å; R101-Y126 WeakPolarHBondContact CA-O 3.33Å; R101-Y126 HydrophobicContact CB-CE1 4.42Å; R101-Y126 WeakPolarHBondContact CD-OH 3.43Å; R101-Y126 HydrophobicContact CG-CD1 3.82Å; R101-Y126 HydrophobicContact CG-CE1 3.22Å; R101-Y126 HydrophobicContact CG-CE2 4.05Å; R101-Y126 HydrophobicContact CG-CG 4.43Å; R101-Y126 PolarHBondContact NH1-OH 3.22Å; Y126-V131 HydrophobicContact CD2-CB 3.73Å; Y126-V131 HydrophobicContact CD2-CG2 3.99Å; Y126-V131 HydrophobicContact CE2-CB 3.61Å; Y126-V131 HydrophobicContact CE2-CG2 3.67Å; Y126-I134 HydrophobicContact CG-CD1 4.29Å
127K97.6Very high96Very high108 Ų10861.6 Ų61.647%0.4733%0.328SS..  trans-103.9152.7160.7-56.5175.6-175.1168.40110.6E129 E130K127-E129 HydrophobicContact CB-CG 4.47Å; K127-E129 WeakPolarHBondContact CB-OE2 3.24Å; K127-E129 VanDerWaalsContact CD-OE1 3.3Å; K127-E129 WeakPolarHBondContact CD-OE1 3.44Å; K127-E129 PolarHBondContact O-N 3.09Å; K127-E129 VanDerWaalsContact O-N 3.07Å; K127-E130 HydrophobicContact CB-CG 4.24Å; K127-E130 WeakPolarHBondContact CB-OE2 3.38Å; K127-E130 PolarHBondContact N-OE2 3.02Å; K127-E130 WeakPolarHBondContact O-CB 3.46Å; K127-E130 PolarHBondContact O-N 2.68Å
128E94.8Very high96.1Very high97 Ų9758.7 Ų58.745%0.45331%0.311SS..THydrogen-bonded Turntrans-56.7-31-172-67.7-179.7-148.900114.7I18 K21 R101 E130 V131I18-E128 VanDerWaalsContact CD1-CD 3.5Å; I18-E128 HydrophobicContact CD1-CG 4Å; I18-E128 WeakPolarHBondContact CD1-OE1 3.39Å; I18-E128 HydrophobicContact CG1-CG 4.42Å; K21-E128 PolarHBondContact NZ-O 3.01Å; R101-E128 IonicContact NE-OE1 3.42Å; E128-E130 VanDerWaalsContact C-N 3.3Å; E128-V131 WeakPolarHBondContact O-CG1 3.3Å
129E95.8Very high96.7Very high134 Ų13455.8 Ų55.863%0.62628%0.28SS*.THydrogen-bonded Turntrans-71.1-22175.364.4-86.3-156.700113.7K127K127-E129 HydrophobicContact CB-CG 4.47Å; K127-E129 WeakPolarHBondContact CB-OE2 3.24Å; K127-E129 VanDerWaalsContact CD-OE1 3.3Å; K127-E129 WeakPolarHBondContact CD-OE1 3.44Å; K127-E129 PolarHBondContact O-N 3.09Å; K127-E129 VanDerWaalsContact O-N 3.07Å
130E96.9Very high96.9Very high85 Ų8556.1 Ų56.140%0.39728%0.276SS..THydrogen-bonded Turntrans-90.3-14.9-176.1-58.6169.6152.400112.6K127 E128 E132 G133 I134K127-E130 HydrophobicContact CB-CG 4.24Å; K127-E130 WeakPolarHBondContact CB-OE2 3.38Å; K127-E130 PolarHBondContact N-OE2 3.02Å; K127-E130 WeakPolarHBondContact O-CB 3.46Å; K127-E130 PolarHBondContact O-N 2.68Å; E128-E130 VanDerWaalsContact C-N 3.3Å; E130-E132 VanDerWaalsContact C-N 3.3Å; E130-E132 PolarHBondContact O-N 3.05Å; E130-G133 PolarHBondContact O-N 2.88Å; E130-G133 VanDerWaalsContact O-N 3.11Å; E130-I134 HydrophobicContact CB-CD1 4.2Å; E130-I134 WeakPolarHBondContact O-CG1 2.95Å; E130-I134 PolarHBondContact O-N 3.49Å
131V97.1Very high96.6Very high1 Ų155.7 Ų55.71%0.00628%0.284CS..Hα-helixtrans-57.4-40.4-168.774.20000113.3K21 I22 L99 Y126 E128 I134 L135K21-V131 HydrophobicContact CD-CG1 4.14Å; I22-V131 HydrophobicContact CD1-CG2 4.14Å; I22-V131 HydrophobicContact CG1-CG2 3.73Å; L99-V131 HydrophobicContact CD1-CG2 4.04Å; Y126-V131 HydrophobicContact CD2-CB 3.73Å; Y126-V131 HydrophobicContact CD2-CG2 3.99Å; Y126-V131 HydrophobicContact CE2-CB 3.61Å; Y126-V131 HydrophobicContact CE2-CG2 3.67Å; E128-V131 WeakPolarHBondContact O-CG1 3.3Å; V131-I134 PolarHBondContact O-N 2.74Å; V131-L135 HydrophobicContact CG2-CD1 4.43Å; V131-L135 VanDerWaalsContact O-CG 3.29Å; V131-L135 WeakPolarHBondContact O-CG 3.38Å; V131-L135 PolarHBondContact O-N 3.45Å
132E96.8Very high96.1Very high86 Ų8657.4 Ų57.440%0.40229%0.293SS..Hα-helixtrans-68-39.4-178.8-69-178.7-150.400112K21 K25 E130 L135 E136K21-E132 WeakPolarHBondContact CE-OE1 3.38Å; K21-E132 IonicContact NZ-OE1 3.33Å; K25-E132 HydrophobicContact CD-CB 4.44Å; K25-E132 HydrophobicContact CD-CG 4.23Å; K25-E132 HydrophobicContact CG-CG 4.19Å; E130-E132 VanDerWaalsContact C-N 3.3Å; E130-E132 PolarHBondContact O-N 3.05Å; E132-L135 PolarHBondContact O-N 2.95Å; E132-E136 WeakPolarHBondContact O-CB 2.99Å; E132-E136 PolarHBondContact O-N 3.07Å
133G97.6Very high94.7Very high43 Ų4361 Ų6144%0.44332%0.318SS..Hα-helixtrans-68.5-37.2177.500000112.2E130 E136 E137E130-G133 PolarHBondContact O-N 2.88Å; E130-G133 VanDerWaalsContact O-N 3.11Å; G133-E136 PolarHBondContact O-N 3.21Å; G133-E137 WeakPolarHBondContact O-CB 3.29Å; G133-E137 PolarHBondContact O-N 3.17Å
134I97.6Very high92.7Very high22 Ų2268.7 Ų68.711%0.11335%0.35CS..Hα-helixtrans-63.9-45.2175-68169.2000110.8L99 R124 Y126 E130 V131 E136 E137 Y138L99-I134 HydrophobicContact CD2-CG2 3.96Å; R124-I134 HydrophobicContact CB-CG2 4.16Å; R124-I134 HydrophobicContact CG-CG2 4.09Å; Y126-I134 HydrophobicContact CG-CD1 4.29Å; E130-I134 HydrophobicContact CB-CD1 4.2Å; E130-I134 WeakPolarHBondContact O-CG1 2.95Å; E130-I134 PolarHBondContact O-N 3.49Å; V131-I134 PolarHBondContact O-N 2.74Å; I134-E136 VanDerWaalsContact C-N 3.34Å; I134-E137 PolarHBondContact O-N 2.83Å; I134-Y138 WeakPolarHBondContact O-CB 3.44Å; I134-Y138 PolarHBondContact O-N 3.29Å
135L97.8Very high90.1Very high0 Ų072.9 Ų72.90%039%0.385CS..Hα-helixtrans-63-43.2176.9-67.6174.8000110.8I22 K25 L26 I72 L97 L99 V131 E132 Y138 F139I22-L135 HydrophobicContact CG2-CD1 4.21Å; K25-L135 HydrophobicContact CB-CD1 4.03Å; K25-L135 HydrophobicContact CG-CB 4.36Å; K25-L135 HydrophobicContact CG-CD1 3.8Å; L26-L135 HydrophobicContact CD2-CD1 4.13Å; L26-L135 HydrophobicContact CD2-CD2 3.92Å; I72-L135 HydrophobicContact CG2-CD2 4.14Å; L97-L135 HydrophobicContact CD2-CD2 4.26Å; L99-L135 HydrophobicContact CD1-CD2 4.37Å; V131-L135 HydrophobicContact CG2-CD1 4.43Å; V131-L135 VanDerWaalsContact O-CG 3.29Å; V131-L135 WeakPolarHBondContact O-CG 3.38Å; V131-L135 PolarHBondContact O-N 3.45Å; E132-L135 PolarHBondContact O-N 2.95Å; L135-Y138 PolarHBondContact O-N 3.39Å; L135-F139 HydrophobicContact CB-CD2 4.48Å; L135-F139 HydrophobicContact CD2-CE2 4.39Å; L135-F139 WeakPolarHBondContact O-CD2 3.23Å; L135-F139 PolarHBondContact O-N 3.17Å
136E97.1Very high89.7Confident98 Ų9872.7 Ų72.746%0.45838%0.383SS..Hα-helixtrans-60.7-47.3176.1-178.1173.7-171.500112.7Y29 E132 G133 I134 Y138 N140Y29-E136 WeakPolarHBondContact OH-CA 3.47Å; E132-E136 WeakPolarHBondContact O-CB 2.99Å; E132-E136 PolarHBondContact O-N 3.07Å; G133-E136 PolarHBondContact O-N 3.21Å; I134-E136 VanDerWaalsContact C-N 3.34Å; E136-Y138 VanDerWaalsContact C-N 3.32Å; E136-Y138 PolarHBondContact O-N 2.92Å; E136-N140 WeakPolarHBondContact CG-ND2 3.46Å; E136-N140 WeakPolarHBondContact O-CB 3.46Å; E136-N140 PolarHBondContact O-N 3.38Å; E136-N140 PolarHBondContact O-ND2 3.4Å
137E96.3Very high89.3Confident106 Ų10676.3 Ų76.350%0.49540%0.403SS..Hα-helixtrans-56.6-48.1175.1-176-167141.100111R124 G133 I134 N140 G141R124-E137 IonicContact CZ-OE1 3.25Å; R124-E137 IonicContact NH1-OE1 3.85Å; R124-E137 PolarHBondContact NH1-OE1 3.17Å; R124-E137 IonicContact NH1-OE2 3.52Å; R124-E137 IonicContact NH2-OE1 2.76Å; R124-E137 PolarHBondContact NH2-OE1 2.72Å; G133-E137 WeakPolarHBondContact O-CB 3.29Å; G133-E137 PolarHBondContact O-N 3.17Å; I134-E137 PolarHBondContact O-N 2.83Å; E137-N140 PolarHBondContact O-N 2.75Å; E137-G141 PolarHBondContact O-N 3.26Å
138Y96.1Very high88.8Confident20 Ų2074.6 Ų74.68%0.07840%0.399CS..Hα-helixtrans-61.4-52.7-178179.4-103.9000112.1V70 I72 L97 I134 L135 E136 N140 G141 L142V70-Y138 HydrophobicContact CG2-CE1 3.68Å; V70-Y138 WeakPolarHBondContact CG2-OH 3.38Å; I72-Y138 HydrophobicContact CD1-CD1 4.24Å; I72-Y138 HydrophobicContact CD1-CE1 3.84Å; L97-Y138 HydrophobicContact CB-CD2 4.34Å; L97-Y138 HydrophobicContact CB-CE1 4.22Å; L97-Y138 HydrophobicContact CB-CE2 3.95Å; L97-Y138 HydrophobicContact CD1-CD2 4.42Å; L97-Y138 HydrophobicContact CD2-CD1 3.92Å; L97-Y138 HydrophobicContact CD2-CD2 3.9Å; L97-Y138 HydrophobicContact CD2-CE1 4.36Å; L97-Y138 HydrophobicContact CD2-CE2 4.36Å; L97-Y138 HydrophobicContact CD2-CG 3.66Å; L97-Y138 HydrophobicContact CG-CD2 4.45Å; I134-Y138 WeakPolarHBondContact O-CB 3.44Å; I134-Y138 PolarHBondContact O-N 3.29Å; L135-Y138 PolarHBondContact O-N 3.39Å; E136-Y138 VanDerWaalsContact C-N 3.32Å; E136-Y138 PolarHBondContact O-N 2.92Å; Y138-N140 PolarHBondContact O-N 3.15Å; Y138-G141 WeakPolarHBondContact O-CA 3.49Å; Y138-G141 PolarHBondContact O-N 3.39Å; Y138-G141 VanDerWaalsContact O-N 3.12Å; Y138-L142 HydrophobicContact CD1-CD1 4.07Å; Y138-L142 HydrophobicContact CE1-CD1 3.58Å; Y138-L142 HydrophobicContact CE1-CG 4.32Å; Y138-L142 PolarHBondContact O-N 3.48Å; Y138-L142 VanDerWaalsContact O-N 3.17Å
139F95.7Very high88.4Confident4 Ų473.2 Ų73.22%0.01840%0.396CS..Hα-helixtrans-68.1-35.1-179.2-76-69.1000112.7M1 I3 L26 Y29 V70 I72 L135 G141 L142 V143M1-F139 HydrophobicContact CE-CD1 3.45Å; M1-F139 VanDerWaalsContact CE-CD1 3.45Å; M1-F139 HydrophobicContact CE-CE1 3.32Å; M1-F139 HydrophobicContact CE-CZ 4.41Å; M1-F139 HydrophobicContact SD-CD1 4.11Å; M1-F139 HydrophobicContact SD-CE1 3.81Å; I3-F139 HydrophobicContact CD1-CE1 4.23Å; I3-F139 HydrophobicContact CD1-CZ 3.96Å; L26-F139 HydrophobicContact CD2-CE2 3.5Å; L26-F139 VanDerWaalsContact CD2-CE2 3.5Å; L26-F139 HydrophobicContact CD2-CZ 3.8Å; Y29-F139 HydrophobicContact CD1-CB 3.52Å; Y29-F139 HydrophobicContact CD1-CD1 4.35Å; Y29-F139 AromaticContact CD1-CD2 3.94Å; Y29-F139 HydrophobicContact CD1-CD2 3.94Å; Y29-F139 AromaticContact CD1-CG 3.68Å; Y29-F139 HydrophobicContact CD1-CG 3.68Å; Y29-F139 AromaticContact CD2-CD2 3.53Å; Y29-F139 HydrophobicContact CD2-CD2 3.53Å; Y29-F139 AromaticContact CD2-CE2 3.83Å; Y29-F139 HydrophobicContact CD2-CE2 3.83Å; Y29-F139 HydrophobicContact CD2-CG 4.1Å; Y29-F139 HydrophobicContact CE1-CB 3.64Å; Y29-F139 HydrophobicContact CE1-CD2 4.18Å; Y29-F139 HydrophobicContact CE1-CG 4.12Å; Y29-F139 AromaticContact CE2-CD2 3.79Å; Y29-F139 HydrophobicContact CE2-CD2 3.79Å; Y29-F139 HydrophobicContact CE2-CE2 4.34Å; Y29-F139 HydrophobicContact CE2-CG 4.49Å; Y29-F139 HydrophobicContact CG-CB 4.06Å; Y29-F139 HydrophobicContact CG-CD1 4.16Å; Y29-F139 AromaticContact CG-CD2 3.61Å; Y29-F139 HydrophobicContact CG-CD2 3.61Å; Y29-F139 HydrophobicContact CG-CE2 4.11Å; Y29-F139 AromaticContact CG-CG 3.67Å; Y29-F139 HydrophobicContact CG-CG 3.67Å; V70-F139 HydrophobicContact CG1-CE1 4.05Å; V70-F139 HydrophobicContact CG1-CZ 4.41Å; I72-F139 HydrophobicContact CD1-CE2 4.49Å; I72-F139 HydrophobicContact CD1-CZ 4.15Å; I72-F139 HydrophobicContact CG1-CZ 4.38Å; L135-F139 HydrophobicContact CB-CD2 4.48Å; L135-F139 HydrophobicContact CD2-CE2 4.39Å; L135-F139 WeakPolarHBondContact O-CD2 3.23Å; L135-F139 PolarHBondContact O-N 3.17Å; F139-G141 PolarHBondContact O-N 3.44Å; F139-L142 HydrophobicContact CD1-CD1 3.84Å; F139-L142 HydrophobicContact CE1-CD1 4.15Å; F139-L142 WeakPolarHBondContact O-CB 3.4Å; F139-L142 PolarHBondContact O-N 3.09Å; F139-L142 VanDerWaalsContact O-N 3.1Å; F139-V143 PolarHBondContact O-N 2.87Å
140N93.8Very high88Confident81 Ų8169.4 Ų69.443%0.43338%0.381SS..Hα-helixtrans-62.5-32.6171.9-76.3-24.7000112.3E136 E137 Y138E136-N140 WeakPolarHBondContact CG-ND2 3.46Å; E136-N140 WeakPolarHBondContact O-CB 3.46Å; E136-N140 PolarHBondContact O-N 3.38Å; E136-N140 PolarHBondContact O-ND2 3.4Å; E137-N140 PolarHBondContact O-N 2.75Å; Y138-N140 PolarHBondContact O-N 3.15Å
141G89.4Confident87.4Confident43 Ų4368.4 Ų68.444%0.44338%0.38SS..Hα-helixtrans-67.8-33.1172.500000113.4E137 Y138 F139E137-G141 PolarHBondContact O-N 3.26Å; Y138-G141 WeakPolarHBondContact O-CA 3.49Å; Y138-G141 PolarHBondContact O-N 3.39Å; Y138-G141 VanDerWaalsContact O-N 3.12Å; F139-G141 PolarHBondContact O-N 3.44Å
142L86.8Confident86.7Confident38 Ų3873.2 Ų73.220%0.19941%0.407CS..Hα-helixtrans-72.8-32179.9-66.9179.8000113.7V70 K95 Y138 F139 K144V70-L142 HydrophobicContact CG2-CD1 4.36Å; K95-L142 HydrophobicContact CD-CD2 3.66Å; Y138-L142 HydrophobicContact CD1-CD1 4.07Å; Y138-L142 HydrophobicContact CE1-CD1 3.58Å; Y138-L142 HydrophobicContact CE1-CG 4.32Å; Y138-L142 PolarHBondContact O-N 3.48Å; Y138-L142 VanDerWaalsContact O-N 3.17Å; F139-L142 HydrophobicContact CD1-CD1 3.84Å; F139-L142 HydrophobicContact CE1-CD1 4.15Å; F139-L142 WeakPolarHBondContact O-CB 3.4Å; F139-L142 PolarHBondContact O-N 3.09Å; F139-L142 VanDerWaalsContact O-N 3.1Å; L142-K144 VanDerWaalsContact C-N 3.31Å
143V69.8Low85.9Confident122 Ų12272.2 Ų72.274%0.73941%0.407SS*.Hα-helixtrans-75.1-20.3-178.7176.70000112.7F139 V145F139-V143 PolarHBondContact O-N 2.87Å; V143-V145 VanDerWaalsContact C-N 3.28Å; V143-V145 PolarHBondContact O-N 3.48Å
144K55.8Low85Confident187 Ų18774.7 Ų74.781%0.81340%0.404SS*.THydrogen-bonded Turntrans-869.3-176.9-71-177.3-178.9177.60114.4L142L142-K144 VanDerWaalsContact C-N 3.31Å
145V43.4Very low83.8Confident175 Ų17579.5 Ų79.5100%1.06143%0.431SS*.  trans-110.60178.2-174.50000109.2V143V143-V145 VanDerWaalsContact C-N 3.28Å; V143-V145 PolarHBondContact O-N 3.48Å

Retrieved 145 of 145 residues in 991.7 ms (Link to these results)

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