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THAP domain-containing protein 1

DNA-binding transcription regulator that regulates endothelial cell proliferation and G1/S cell-cycle progression. Specifically binds the 5'-[AT]NTNN[GT]GGCA[AGT]-3' core DNA sequence and acts by modulating expression of pRB-E2F cell-cycle target genes.

AlphaFold DB , UniProt , Accession A0A060YSL4, Species ONCMY (Oncorhynchus mykiss, Rainbow trout), Gene LOC110523114, Length 233 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
1M61.1Low82.1Confident228 Ų22885.5 Ų85.5100%1.12346%0.463SS*.  0137.30-178.7179.2-8100108.7
2V79.1Confident82.5Confident91 Ų9180 Ų8055%0.55243%0.432SS*.  trans-84.7135.1-178.5-176.80000110.1
3Q85.6Confident82.7Confident72 Ų7287.5 Ų87.534%0.33645%0.451SS..  trans-68.5138.1174.8-69.5-179.8-69.300111.5R13 Y14 F22 N52Q3-R13 WeakPolarHBondContact O-CA 3.37Å; Q3-Y14 PolarHBondContact O-N 3.22Å; Q3-F22 HydrophobicContact CB-CB 4.45Å; Q3-F22 HydrophobicContact CB-CD1 4.26Å; Q3-F22 HydrophobicContact CB-CD2 4.47Å; Q3-F22 HydrophobicContact CB-CG 4.13Å; Q3-N52 PolarHBondContact NE2-OD1 3.48Å; Q3-N52 VanDerWaalsContact NE2-OD1 3.14Å
4S88.4Confident82.8Confident56 Ų5690.9 Ų90.939%0.39246%0.457SS..BIsolated β-bridgetrans-131.5155.1174.6560000110.5
5C88.9Confident82.9Confident13 Ų1391.2 Ų91.29%0.08846%0.455CS..  trans-76.9137.4172.9-164.80000110.6A7 C10 N12 F22 N52 C54C5-A7 WeakPolarHBondContact SG-CB 3.31Å; C5-A7 PolarHBondContact SG-N 3.24Å; C5-C10 HydrophobicContact CB-CB 4.11Å; C5-C10 VanDerWaalsContact CB-SG 3.56Å; C5-N12 HydrophobicContact CB-CB 4.3Å; C5-N12 PolarHBondContact N-O 3.23Å; C5-F22 HydrophobicContact CB-CE1 4.41Å; C5-N52 CarbonylContact C-O 3.58Å; C5-N52 WeakPolarHBondContact CA-O 3.39Å; C5-C54 HydrophobicContact CB-CB 4.19Å; C5-C54 PolarHBondContact SG-N 2.98Å; C5-C54 PolarHBondContact SG-SG 2.96Å
6S87.3Confident82.4Confident29 Ų2997.2 Ų97.220%0.20348%0.478CS..  trans-89.7-6.6174.8-54.50000113.5M40 N52S6-M40 WeakPolarHBondContact O-CE 3.32Å; S6-N52 PolarHBondContact N-O 2.88Å; S6-N52 PolarHBondContact OG-N 3.47Å; S6-N52 PolarHBondContact OG-O 3.36Å
7A84.9Confident82.1Confident7 Ų799.2 Ų99.26%0.05849%0.491CS..SBendtrans-63.2148-178.600000113.2C5 G9 C10 H57 F81C5-A7 WeakPolarHBondContact SG-CB 3.31Å; C5-A7 PolarHBondContact SG-N 3.24Å; A7-G9 PolarHBondContact O-N 3.2Å; A7-C10 HydrophobicContact CB-CB 3.75Å; A7-C10 WeakPolarHBondContact O-CB 3.25Å; A7-C10 PolarHBondContact O-N 2.96Å; A7-H57 VanDerWaalsContact CB-NE2 3.27Å; A7-H57 WeakPolarHBondContact CB-NE2 3.44Å; A7-F81 HydrophobicContact CB-CD1 4.22Å; A7-F81 HydrophobicContact CB-CE1 3.64Å
8Y82.1Confident82Confident154 Ų154101.4 Ų101.460%0.60449%0.493SS*.THydrogen-bonded Turntrans-59.7136.7176.7-169.1-92.6000111.6C10Y8-C10 PolarHBondContact O-N 3.47Å
9G78.2Confident81.9Confident68 Ų68104.4 Ų104.470%0.70151%0.511SS*.THydrogen-bonded Turntrans67.8-10.5-177.300000116.3A7 K11A7-G9 PolarHBondContact O-N 3.2Å; G9-K11 PolarHBondContact O-N 3.26Å
10C84.8Confident82.1Confident26 Ų26100.3 Ų100.318%0.17649%0.491CS..  trans-82.8111.8-168.9-169.50000112.7C5 A7 Y8 N12 C54 H57C5-C10 HydrophobicContact CB-CB 4.11Å; C5-C10 VanDerWaalsContact CB-SG 3.56Å; A7-C10 HydrophobicContact CB-CB 3.75Å; A7-C10 WeakPolarHBondContact O-CB 3.25Å; A7-C10 PolarHBondContact O-N 2.96Å; Y8-C10 PolarHBondContact O-N 3.47Å; C10-N12 VanDerWaalsContact C-N 3.33Å; C10-N12 PolarHBondContact SG-ND2 3.16Å; C10-N12 VanDerWaalsContact SG-ND2 3.38Å; C10-C54 VanDerWaalsContact SG-SG 3.62Å; C10-H57 PolarHBondContact SG-NE2 2.86Å
11K82.7Confident82.3Confident197 Ų19797.8 Ų97.886%0.85748%0.484SS*.  trans-89.310.8177.8-63-175.5179.6-179.10113.9G9 R13G9-K11 PolarHBondContact O-N 3.26Å; K11-R13 PolarHBondContact O-N 3.05Å
12N86.6Confident83.5Confident19 Ų1988.1 Ų88.110%0.10244%0.436CS..  trans-68124.8-177.7-74.3-33.6000112.2C5 C10 C54 Q56C5-N12 HydrophobicContact CB-CB 4.3Å; C5-N12 PolarHBondContact N-O 3.23Å; C10-N12 VanDerWaalsContact C-N 3.33Å; C10-N12 PolarHBondContact SG-ND2 3.16Å; C10-N12 VanDerWaalsContact SG-ND2 3.38Å; N12-C54 HydrophobicContact CB-CB 4.41Å; N12-C54 PolarHBondContact ND2-SG 2.9Å; N12-Q56 PolarHBondContact ND2-OE1 3.37Å
13R85.8Confident83.9Confident177 Ų17784.5 Ų84.567%0.66841%0.413SS*.BIsolated β-bridgetrans-121.6152.3171.3-63.5179.7179.1-123.11.5108.8Q3 K11 H15Q3-R13 WeakPolarHBondContact O-CA 3.37Å; K11-R13 PolarHBondContact O-N 3.05Å; R13-H15 PolarHBondContact O-N 3.39Å
14Y84.1Confident84Confident136 Ų13687.7 Ų87.753%0.53343%0.425SS..  trans-58.6130.3176.3-179.1-92.6000111.3Q3 F22Q3-Y14 PolarHBondContact O-N 3.22Å; Y14-F22 HydrophobicContact CD2-CD2 4.2Å; Y14-F22 HydrophobicContact CD2-CE2 4.21Å
15H83.3Confident83.9Confident95 Ų9585.4 Ų85.444%0.4441%0.409SS..  trans-154.4132.7-176.9-163.6-89.6000108.9R13 D17 R18R13-H15 PolarHBondContact O-N 3.39Å; H15-D17 IonicContact CE1-OD2 3.91Å; H15-D17 PolarHBondContact CE1-OD2 2.6Å; H15-D17 IonicContact ND1-OD2 2.78Å; H15-D17 PolarHBondContact ND1-OD2 3.1Å; H15-D17 PolarHBondContact O-N 3.42Å; H15-R18 HydrophobicContact CB-CB 4.22Å; H15-R18 HydrophobicContact CB-CG 3.94Å; H15-R18 PolarHBondContact O-N 2.97Å
16K76.3Confident83.6Confident187 Ų18786.6 Ų86.681%0.81342%0.416SS*.THydrogen-bonded Turntrans-59.8-34.6-171.4-163176.8-178-178.50113.1R18K16-R18 VanDerWaalsContact C-N 3.32Å; K16-R18 PolarHBondContact O-N 3.1Å
17D76.8Confident83.1Confident131 Ų13189.7 Ų89.770%0.70143%0.43SS*.THydrogen-bonded Turntrans-873.9-178.6-39.8-49.5000114H15H15-D17 IonicContact CE1-OD2 3.91Å; H15-D17 PolarHBondContact CE1-OD2 2.6Å; H15-D17 IonicContact ND1-OD2 2.78Å; H15-D17 PolarHBondContact ND1-OD2 3.1Å; H15-D17 PolarHBondContact O-N 3.42Å
18R79.8Confident82.8Confident140 Ų14094 Ų9453%0.52847%0.466SS..SBendtrans-107.7116.9176.1-65.8-176.5-169.2-123.5-2109.6H15 K16 I20H15-R18 HydrophobicContact CB-CB 4.22Å; H15-R18 HydrophobicContact CB-CG 3.94Å; H15-R18 PolarHBondContact O-N 2.97Å; K16-R18 VanDerWaalsContact C-N 3.32Å; K16-R18 PolarHBondContact O-N 3.1Å; R18-I20 HydrophobicContact CB-CD1 4.06Å; R18-I20 HydrophobicContact CB-CG1 4.12Å; R18-I20 PolarHBondContact O-N 3.43Å
19N80.8Confident82.7Confident158 Ų15891.9 Ų91.985%0.84546%0.457SS*.  trans-72.265.5173.8-63.2-30.2000111
20I85.4Confident82.8Confident21 Ų2193.1 Ų93.111%0.10845%0.452CS..  trans-131.8109.4-174.8-60.1179.2000108.9R18 F22 C54R18-I20 HydrophobicContact CB-CD1 4.06Å; R18-I20 HydrophobicContact CB-CG1 4.12Å; R18-I20 PolarHBondContact O-N 3.43Å; I20-F22 HydrophobicContact CG2-CE2 4.01Å; I20-F22 HydrophobicContact CG2-CZ 4.12Å; I20-F22 WeakPolarHBondContact O-CE2 3.44Å; I20-C54 HydrophobicContact CG2-CB 3.53Å
21S86.1Confident82.8Confident48 Ų4896.5 Ų96.534%0.33647%0.469SS..  trans-78.4151.4172.3-600000110.7H23 C54 S55S21-H23 WeakPolarHBondContact CB-NE2 3.35Å; S21-C54 CarbonylContact O-C 3.52Å; S21-C54 VanDerWaalsContact O-CA 3.28Å; S21-C54 WeakPolarHBondContact O-CA 3.29Å; S21-S55 PolarHBondContact N-OG 3.35Å; S21-S55 PolarHBondContact O-N 2.87Å
22F87.6Confident82.8Confident26 Ų2687.6 Ų87.611%0.11443%0.43CS..EExtended strand (participates in β ladder)trans-119.6119176.9-70.9-94.6000109.7Q3 C5 Y14 I20 N52 C54Q3-F22 HydrophobicContact CB-CB 4.45Å; Q3-F22 HydrophobicContact CB-CD1 4.26Å; Q3-F22 HydrophobicContact CB-CD2 4.47Å; Q3-F22 HydrophobicContact CB-CG 4.13Å; C5-F22 HydrophobicContact CB-CE1 4.41Å; Y14-F22 HydrophobicContact CD2-CD2 4.2Å; Y14-F22 HydrophobicContact CD2-CE2 4.21Å; I20-F22 HydrophobicContact CG2-CE2 4.01Å; I20-F22 HydrophobicContact CG2-CZ 4.12Å; I20-F22 WeakPolarHBondContact O-CE2 3.44Å; F22-N52 HydrophobicContact CB-CB 4.19Å; F22-N52 HydrophobicContact CD1-CB 4.27Å; F22-C54 HydrophobicContact CD1-CB 4.18Å; F22-C54 HydrophobicContact CE1-CB 3.95Å; F22-C54 HydrophobicContact CZ-CB 4.39Å
23H87.8Confident82.7Confident15 Ų1587.2 Ų87.27%0.06943%0.43CS..EExtended strand (participates in β ladder)trans-107.4129.5-176.2-51.5-81.3000109.4S21 W36 N52 I53 F63 R70 L72S21-H23 WeakPolarHBondContact CB-NE2 3.35Å; H23-W36 HydrophobicContact CB-CH2 4.21Å; H23-N52 CarbonylContact O-C 3.54Å; H23-N52 VanDerWaalsContact O-CA 3.28Å; H23-N52 WeakPolarHBondContact O-CA 3.47Å; H23-I53 PolarHBondContact N-O 3.1Å; H23-I53 PolarHBondContact O-N 3.27Å; H23-F63 AromaticContact CE1-CE1 3.69Å; H23-F63 AromaticContact NE2-CE1 3.54Å; H23-R70 PolarHBondContact CE1-O 2.98Å; H23-R70 VanDerWaalsContact CE1-O 3.29Å; H23-R70 PolarHBondContact ND1-O 3.2Å; H23-L72 HydrophobicContact CB-CD1 3.68Å
24K87.5Confident82.6Confident138 Ų13880.6 Ų80.660%0.642%0.416SS*.EExtended strand (participates in β ladder)trans-73.3154.9175.6-66.3-179.6-179.8179.20110W36K24-W36 WeakPolarHBondContact O-CH2 3.47Å; K24-W36 WeakPolarHBondContact O-CZ3 3.24Å
25F85.1Confident82.7Confident9 Ų979.7 Ų79.74%0.03942%0.415CS..  trans-61.6138.5170.8-81.2-102.7000110.9L27 W36 V37 M40 F45 P47 I53F25-L27 VanDerWaalsContact C-N 3.25Å; F25-L27 HydrophobicContact CB-CD2 4.3Å; F25-L27 PolarHBondContact O-N 2.86Å; F25-W36 HydrophobicContact CD1-CB 4.07Å; F25-W36 HydrophobicContact CD1-CD2 4.38Å; F25-W36 AromaticContact CD1-CE3 3.74Å; F25-W36 HydrophobicContact CD1-CE3 3.74Å; F25-W36 HydrophobicContact CD2-CE3 4.27Å; F25-W36 HydrophobicContact CD2-CZ3 4.47Å; F25-W36 HydrophobicContact CE1-CB 3.64Å; F25-W36 HydrophobicContact CE1-CD2 4.48Å; F25-W36 AromaticContact CE1-CE3 3.87Å; F25-W36 HydrophobicContact CE1-CE3 3.87Å; F25-W36 HydrophobicContact CE1-CG 4.47Å; F25-W36 HydrophobicContact CE2-CE3 4.38Å; F25-W36 AromaticContact CG-CE3 3.96Å; F25-W36 HydrophobicContact CG-CE3 3.96Å; F25-W36 HydrophobicContact CG-CZ3 4.34Å; F25-W36 HydrophobicContact CZ-CE3 4.19Å; F25-V37 HydrophobicContact CE1-CG2 4.03Å; F25-M40 HydrophobicContact CZ-SD 3.73Å; F25-F45 HydrophobicContact CE1-CE1 4.24Å; F25-F45 HydrophobicContact CE2-CE1 4.07Å; F25-F45 HydrophobicContact CE2-CZ 4.33Å; F25-F45 AromaticContact CZ-CE1 3.63Å; F25-F45 HydrophobicContact CZ-CE1 3.63Å; F25-F45 HydrophobicContact CZ-CZ 4.3Å; F25-P47 HydrophobicContact CB-CB 4.12Å; F25-P47 HydrophobicContact CD1-CB 3.48Å; F25-P47 VanDerWaalsContact CD1-CB 3.48Å; F25-P47 HydrophobicContact CD1-CG 4.25Å; F25-P47 HydrophobicContact CD2-CB 4.14Å; F25-P47 HydrophobicContact CE1-CB 3.83Å; F25-P47 HydrophobicContact CE2-CB 4.46Å; F25-P47 HydrophobicContact CG-CB 3.64Å; F25-P47 HydrophobicContact CZ-CB 4.31Å; F25-I53 HydrophobicContact CE1-CD1 4.39Å; F25-I53 HydrophobicContact CE2-CD1 4.09Å; F25-I53 HydrophobicContact CE2-CG1 3.84Å; F25-I53 HydrophobicContact CZ-CD1 3.73Å; F25-I53 HydrophobicContact CZ-CG1 4.01Å
26P82Confident82.9Confident37 Ų3775.5 Ų75.524%0.2440%0.396CS..  trans-78.274.4178.933.4-35.6000110.3A28 R29 V32 C33 W36P26-A28 PolarHBondContact O-N 3.13Å; P26-A28 VanDerWaalsContact O-N 3.12Å; P26-R29 HydrophobicContact CB-CB 4.34Å; P26-R29 CarbonylContact O-C 3.58Å; P26-R29 PolarHBondContact O-N 2.9Å; P26-V32 HydrophobicContact CG-CB 3.96Å; P26-V32 HydrophobicContact CG-CG1 3.83Å; P26-C33 HydrophobicContact CG-CB 4.44Å; P26-W36 HydrophobicContact CG-CZ2 4.42Å
27L78.7Confident83.4Confident94 Ų9468.2 Ų68.249%0.49237%0.366SS..THydrogen-bonded Turntrans-59.9-23.4-176.5-63.2178000113.7F25 R29 R49F25-L27 VanDerWaalsContact C-N 3.25Å; F25-L27 HydrophobicContact CB-CD2 4.3Å; F25-L27 PolarHBondContact O-N 2.86Å; L27-R29 VanDerWaalsContact C-N 3.3Å; L27-R49 HydrophobicContact CD1-CB 4.14Å
28A78.4Confident83.7Confident99 Ų9965.3 Ų65.382%0.81836%0.361SS*.THydrogen-bonded Turntrans-78.8-5.9174.200000114.4P26P26-A28 PolarHBondContact O-N 3.13Å; P26-A28 VanDerWaalsContact O-N 3.12Å
29R78.9Confident83.8Confident109 Ų10959.8 Ų59.841%0.41135%0.345SS..  trans-131.583-177.5-71.8-83.6-77.6178.7-5.4109.2P26 L27 D31 V32 C33P26-R29 HydrophobicContact CB-CB 4.34Å; P26-R29 CarbonylContact O-C 3.58Å; P26-R29 PolarHBondContact O-N 2.9Å; L27-R29 VanDerWaalsContact C-N 3.3Å; R29-D31 VanDerWaalsContact C-N 3.25Å; R29-D31 PolarHBondContact O-N 2.63Å; R29-V32 HydrophobicContact CB-CB 4.23Å; R29-V32 HydrophobicContact CB-CG2 3.98Å; R29-V32 PolarHBondContact O-N 3.42Å; R29-C33 WeakPolarHBondContact O-CB 3.23Å; R29-C33 PolarHBondContact O-N 3Å
30P81.3Confident83.8Confident93 Ų9352.2 Ų52.260%0.60431%0.305SS*.Hα-helixtrans-59-33.6-17122.8-33.3000113.1V32 C33 G34P30-V32 PolarHBondContact O-N 3.12Å; P30-C33 WeakPolarHBondContact O-CB 3.06Å; P30-C33 PolarHBondContact O-N 3.39Å; P30-G34 PolarHBondContact O-N 3.32Å
31D83.4Confident83.2Confident98 Ų9860.1 Ų60.152%0.52433%0.333SS..Hα-helixtrans-64.6-42.8-179.4-27.3-73.5000111.7R29 K35R29-D31 VanDerWaalsContact C-N 3.25Å; R29-D31 PolarHBondContact O-N 2.63Å; D31-K35 VanDerWaalsContact O-CG 3.28Å; D31-K35 WeakPolarHBondContact O-CG 3.5Å; D31-K35 PolarHBondContact O-N 3.37Å
32V83.9Confident82.7Confident9 Ų964.1 Ų64.16%0.05534%0.341CS..Hα-helixtrans-72.3-41.5178.4-170.50000109.6P26 R29 P30 G34 K35 W36 E74P26-V32 HydrophobicContact CG-CB 3.96Å; P26-V32 HydrophobicContact CG-CG1 3.83Å; R29-V32 HydrophobicContact CB-CB 4.23Å; R29-V32 HydrophobicContact CB-CG2 3.98Å; R29-V32 PolarHBondContact O-N 3.42Å; P30-V32 PolarHBondContact O-N 3.12Å; V32-G34 PolarHBondContact O-N 2.68Å; V32-K35 PolarHBondContact O-N 3.41Å; V32-W36 PolarHBondContact O-N 2.93Å; V32-E74 WeakPolarHBondContact CG2-O 3.47Å
33C84.5Confident81.8Confident12 Ų1269.6 Ų69.68%0.08137%0.371CS..Hα-helixtrans-59.5-44.8175-162.90000111.5P26 R29 P30 W36 V37 P47P26-C33 HydrophobicContact CG-CB 4.44Å; R29-C33 WeakPolarHBondContact O-CB 3.23Å; R29-C33 PolarHBondContact O-N 3Å; P30-C33 WeakPolarHBondContact O-CB 3.06Å; P30-C33 PolarHBondContact O-N 3.39Å; C33-W36 WeakPolarHBondContact O-CB 3.43Å; C33-W36 PolarHBondContact O-N 2.87Å; C33-V37 WeakPolarHBondContact O-CG2 3.26Å; C33-V37 PolarHBondContact O-N 3.01Å; C33-P47 VanDerWaalsContact SG-CG 3.58Å
34G82.4Confident81Confident38 Ų3876.7 Ų76.739%0.39241%0.41SS..Hα-helixtrans-61.3-44.8174.600000112.5P30 V32 W36 V37 A38P30-G34 PolarHBondContact O-N 3.32Å; V32-G34 PolarHBondContact O-N 2.68Å; G34-W36 VanDerWaalsContact C-N 3.31Å; G34-W36 PolarHBondContact O-N 3.3Å; G34-V37 PolarHBondContact O-N 3.42Å; G34-A38 WeakPolarHBondContact O-CB 3.44Å; G34-A38 PolarHBondContact O-N 3.32Å
35K86.6Confident80.6Confident117 Ų11772 Ų7251%0.50939%0.39SS..Hα-helixtrans-58.5-39.2173.1-71.6168.6-173.9179.70112.2D31 V32 A39 V77D31-K35 VanDerWaalsContact O-CG 3.28Å; D31-K35 WeakPolarHBondContact O-CG 3.5Å; D31-K35 PolarHBondContact O-N 3.37Å; V32-K35 PolarHBondContact O-N 3.41Å; K35-A39 WeakPolarHBondContact O-CB 3.47Å; K35-A39 PolarHBondContact O-N 3.5Å; K35-V77 HydrophobicContact CB-CG1 4.02Å; K35-V77 HydrophobicContact CB-CG2 3.71Å; K35-V77 HydrophobicContact CD-CG2 3.98Å; K35-V77 HydrophobicContact CG-CG2 4.39Å
36W88.6Confident80.3Confident7 Ų780.3 Ų80.33%0.02743%0.426CS..Hα-helixtrans-66.3-42.7175.1-72.331.1000112.6H23 K24 F25 P26 V32 C33 G34 A39 M40 I53 F58 L72 A76 P78H23-W36 HydrophobicContact CB-CH2 4.21Å; K24-W36 WeakPolarHBondContact O-CH2 3.47Å; K24-W36 WeakPolarHBondContact O-CZ3 3.24Å; F25-W36 HydrophobicContact CD1-CB 4.07Å; F25-W36 HydrophobicContact CD1-CD2 4.38Å; F25-W36 AromaticContact CD1-CE3 3.74Å; F25-W36 HydrophobicContact CD1-CE3 3.74Å; F25-W36 HydrophobicContact CD2-CE3 4.27Å; F25-W36 HydrophobicContact CD2-CZ3 4.47Å; F25-W36 HydrophobicContact CE1-CB 3.64Å; F25-W36 HydrophobicContact CE1-CD2 4.48Å; F25-W36 AromaticContact CE1-CE3 3.87Å; F25-W36 HydrophobicContact CE1-CE3 3.87Å; F25-W36 HydrophobicContact CE1-CG 4.47Å; F25-W36 HydrophobicContact CE2-CE3 4.38Å; F25-W36 AromaticContact CG-CE3 3.96Å; F25-W36 HydrophobicContact CG-CE3 3.96Å; F25-W36 HydrophobicContact CG-CZ3 4.34Å; F25-W36 HydrophobicContact CZ-CE3 4.19Å; P26-W36 HydrophobicContact CG-CZ2 4.42Å; V32-W36 PolarHBondContact O-N 2.93Å; C33-W36 WeakPolarHBondContact O-CB 3.43Å; C33-W36 PolarHBondContact O-N 2.87Å; G34-W36 VanDerWaalsContact C-N 3.31Å; G34-W36 PolarHBondContact O-N 3.3Å; W36-A39 PolarHBondContact O-N 3.29Å; W36-M40 WeakPolarHBondContact O-CB 3.47Å; W36-M40 PolarHBondContact O-N 2.93Å; W36-I53 HydrophobicContact CD2-CD1 4.26Å; W36-I53 HydrophobicContact CE3-CD1 3.54Å; W36-I53 HydrophobicContact CE3-CG1 4.12Å; W36-I53 HydrophobicContact CZ3-CB 4.39Å; W36-I53 HydrophobicContact CZ3-CD1 4.13Å; W36-I53 HydrophobicContact CZ3-CG1 4.25Å; W36-F58 HydrophobicContact CD2-CZ 4.39Å; W36-F58 AromaticContact CE2-CE1 3.86Å; W36-F58 HydrophobicContact CE3-CZ 4.33Å; W36-F58 HydrophobicContact CH2-CE1 4.09Å; W36-F58 AromaticContact CH2-CZ 3.6Å; W36-F58 HydrophobicContact CH2-CZ 3.6Å; W36-F58 AromaticContact CZ2-CE1 3.64Å; W36-F58 HydrophobicContact CZ2-CE1 3.64Å; W36-F58 AromaticContact CZ2-CZ 3.65Å; W36-F58 HydrophobicContact CZ2-CZ 3.65Å; W36-F58 AromaticContact CZ3-CZ 3.94Å; W36-F58 HydrophobicContact CZ3-CZ 3.94Å; W36-L72 HydrophobicContact CH2-CD1 3.66Å; W36-L72 HydrophobicContact CZ2-CD1 3.59Å; W36-A76 PolarHBondContact NE1-O 2.83Å; W36-P78 HydrophobicContact CB-CG 4.3Å; W36-P78 HydrophobicContact CD2-CG 4.33Å; W36-P78 HydrophobicContact CG-CG 4.05Å
37V85.4Confident80.2Confident33 Ų3380.4 Ų80.420%0.243%0.426CS..Hα-helixtrans-65.9-44178.5175.20000111.1F25 C33 G34 M40 R41 F45 P47F25-V37 HydrophobicContact CE1-CG2 4.03Å; C33-V37 WeakPolarHBondContact O-CG2 3.26Å; C33-V37 PolarHBondContact O-N 3.01Å; G34-V37 PolarHBondContact O-N 3.42Å; V37-M40 PolarHBondContact O-N 2.8Å; V37-R41 PolarHBondContact O-N 2.84Å; V37-F45 HydrophobicContact CG2-CD1 4.29Å; V37-P47 HydrophobicContact CG2-CB 4.34Å; V37-P47 HydrophobicContact CG2-CG 3.82Å
38A82.9Confident80.4Confident70 Ų7079 Ų7958%0.57942%0.422SS*.Hα-helixtrans-61.9-46.5174.800000111.6G34 M40 R41G34-A38 WeakPolarHBondContact O-CB 3.44Å; G34-A38 PolarHBondContact O-N 3.32Å; A38-M40 VanDerWaalsContact C-N 3.3Å; A38-M40 PolarHBondContact O-N 3.2Å; A38-R41 PolarHBondContact O-N 3.39Å
39A83Confident80.5Confident24 Ų2482.5 Ų82.520%0.19841%0.413CS..Hα-helixtrans-64.5-32.1178.700000112.8K35 W36 R41 V77 P78 F81 F83K35-A39 WeakPolarHBondContact O-CB 3.47Å; K35-A39 PolarHBondContact O-N 3.5Å; W36-A39 PolarHBondContact O-N 3.29Å; A39-R41 PolarHBondContact O-N 2.91Å; A39-V77 HydrophobicContact CB-CG1 4.01Å; A39-P78 HydrophobicContact CB-CG 4.47Å; A39-P78 VanDerWaalsContact CB-O 3.29Å; A39-P78 WeakPolarHBondContact CB-O 3.15Å; A39-F81 HydrophobicContact CB-CD2 4.34Å; A39-F81 HydrophobicContact CB-CE2 3.76Å; A39-F81 WeakPolarHBondContact O-CD2 3.28Å; A39-F81 VanDerWaalsContact O-CE2 3.29Å; A39-F81 WeakPolarHBondContact O-CE2 3.45Å; A39-F83 VanDerWaalsContact O-CZ 3.29Å; A39-F83 WeakPolarHBondContact O-CZ 3.31Å
40M80.9Confident80.7Confident0 Ų084.4 Ų84.40%042%0.422CS..THydrogen-bonded Turntrans-66.3-14.2171.3-88.7-175.845.700114.5S6 F25 W36 V37 A38 R42 F45 I53 F81S6-M40 WeakPolarHBondContact O-CE 3.32Å; F25-M40 HydrophobicContact CZ-SD 3.73Å; W36-M40 WeakPolarHBondContact O-CB 3.47Å; W36-M40 PolarHBondContact O-N 2.93Å; V37-M40 PolarHBondContact O-N 2.8Å; A38-M40 VanDerWaalsContact C-N 3.3Å; A38-M40 PolarHBondContact O-N 3.2Å; M40-R42 HydrophobicContact CE-CB 4.5Å; M40-R42 PolarHBondContact O-N 2.6Å; M40-R42 VanDerWaalsContact O-N 3.12Å; M40-F45 HydrophobicContact CE-CD1 3.91Å; M40-F45 HydrophobicContact CE-CD2 4.29Å; M40-F45 HydrophobicContact CE-CE1 3.87Å; M40-F45 HydrophobicContact CE-CE2 4.24Å; M40-F45 HydrophobicContact CE-CG 4.12Å; M40-F45 HydrophobicContact CE-CZ 4.03Å; M40-F45 HydrophobicContact SD-CE1 4.29Å; M40-I53 HydrophobicContact CG-CD1 4.23Å; M40-I53 HydrophobicContact SD-CD1 3.77Å; M40-I53 HydrophobicContact SD-CG1 4.29Å; M40-F81 HydrophobicContact CB-CZ 4.28Å; M40-F81 HydrophobicContact CG-CE1 3.74Å; M40-F81 HydrophobicContact CG-CE2 4.3Å; M40-F81 HydrophobicContact CG-CZ 3.43Å; M40-F81 VanDerWaalsContact CG-CZ 3.43Å
41R73.2Confident80.9Confident186 Ų18680.4 Ų80.470%0.70240%0.396SS*.THydrogen-bonded Turntrans46.238.9-177.9-59.8-171.2177.6-152.2-1.6114.3V37 A38 A39 F83V37-R41 PolarHBondContact O-N 2.84Å; A38-R41 PolarHBondContact O-N 3.39Å; A39-R41 PolarHBondContact O-N 2.91Å; R41-F83 HydrophobicContact CB-CE1 3.81Å; R41-F83 HydrophobicContact CB-CE2 4.43Å; R41-F83 HydrophobicContact CB-CZ 3.67Å; R41-F83 HydrophobicContact CG-CE1 4.16Å; R41-F83 HydrophobicContact CG-CE2 3.87Å; R41-F83 HydrophobicContact CG-CZ 3.57Å
42R74.7Confident81.2Confident132 Ų13276.2 Ų76.250%0.49837%0.373SS..  trans-112105.1-179.4-172.3177.6178.3123.38.4111.2M40 F45M40-R42 HydrophobicContact CE-CB 4.5Å; M40-R42 PolarHBondContact O-N 2.6Å; M40-R42 VanDerWaalsContact O-N 3.12Å; R42-F45 HydrophobicContact CB-CB 4.05Å; R42-F45 HydrophobicContact CG-CB 3.95Å; R42-F45 WeakPolarHBondContact O-CB 3.34Å; R42-F45 PolarHBondContact O-N 3.19Å
43N68.8Low81.4Confident141 Ų14175.8 Ų75.875%0.75437%0.371SS*.THydrogen-bonded Turntrans-52.3141.9172.8-54.471.1000110.9F45N43-F45 PolarHBondContact O-N 3.32Å; N43-F45 VanDerWaalsContact O-N 3.08Å
44N71.2Confident81.6Confident165 Ų16575.2 Ų75.288%0.88237%0.367SS*.THydrogen-bonded Turntrans59.114.7176.5-54.2-23.8000116K46N44-K46 PolarHBondContact O-N 2.94Å
45F78.6Confident81.8Confident40 Ų4074.4 Ų74.418%0.17536%0.356CS..  trans-77.7106.2174.8-176.1-100.2000111.8F25 V37 M40 R42 N43 P47F25-F45 HydrophobicContact CE1-CE1 4.24Å; F25-F45 HydrophobicContact CE2-CE1 4.07Å; F25-F45 HydrophobicContact CE2-CZ 4.33Å; F25-F45 AromaticContact CZ-CE1 3.63Å; F25-F45 HydrophobicContact CZ-CE1 3.63Å; F25-F45 HydrophobicContact CZ-CZ 4.3Å; V37-F45 HydrophobicContact CG2-CD1 4.29Å; M40-F45 HydrophobicContact CE-CD1 3.91Å; M40-F45 HydrophobicContact CE-CD2 4.29Å; M40-F45 HydrophobicContact CE-CE1 3.87Å; M40-F45 HydrophobicContact CE-CE2 4.24Å; M40-F45 HydrophobicContact CE-CG 4.12Å; M40-F45 HydrophobicContact CE-CZ 4.03Å; M40-F45 HydrophobicContact SD-CE1 4.29Å; R42-F45 HydrophobicContact CB-CB 4.05Å; R42-F45 HydrophobicContact CG-CB 3.95Å; R42-F45 WeakPolarHBondContact O-CB 3.34Å; R42-F45 PolarHBondContact O-N 3.19Å; N43-F45 PolarHBondContact O-N 3.32Å; N43-F45 VanDerWaalsContact O-N 3.08Å; F45-P47 HydrophobicContact CE1-CB 4.06Å; F45-P47 WeakPolarHBondContact O-CD 3.4Å
46K78.8Confident81.8Confident183 Ų18374 Ų7480%0.79636%0.355SS*.  trans-87115.6168.3-65.1-171178-1750109.6N44N44-K46 PolarHBondContact O-N 2.94Å
47P79.3Confident81.7Confident38 Ų3874.5 Ų74.525%0.24736%0.358CS..  trans-68.8136.9178.228.1-33.5000110.7F25 C33 V37 F45F25-P47 HydrophobicContact CB-CB 4.12Å; F25-P47 HydrophobicContact CD1-CB 3.48Å; F25-P47 VanDerWaalsContact CD1-CB 3.48Å; F25-P47 HydrophobicContact CD1-CG 4.25Å; F25-P47 HydrophobicContact CD2-CB 4.14Å; F25-P47 HydrophobicContact CE1-CB 3.83Å; F25-P47 HydrophobicContact CE2-CB 4.46Å; F25-P47 HydrophobicContact CG-CB 3.64Å; F25-P47 HydrophobicContact CZ-CB 4.31Å; C33-P47 VanDerWaalsContact SG-CG 3.58Å; V37-P47 HydrophobicContact CG2-CB 4.34Å; V37-P47 HydrophobicContact CG2-CG 3.82Å; F45-P47 HydrophobicContact CE1-CB 4.06Å; F45-P47 WeakPolarHBondContact O-CD 3.4Å
48T83Confident81.8Confident66 Ų6673.3 Ų73.341%0.40535%0.35SS..  trans-119.6167.3-178.772.70000111.2Y50 S51T48-Y50 PolarHBondContact O-N 3.44Å; T48-Y50 PolarHBondContact OG1-N 2.84Å; T48-S51 PolarHBondContact N-OG 3.03Å; T48-S51 WeakPolarHBondContact O-CB 3.43Å; T48-S51 PolarHBondContact O-N 3.46Å; T48-S51 PolarHBondContact OG1-N 2.99Å; T48-S51 PolarHBondContact OG1-OG 3.03Å
49R80.4Confident81.7Confident171 Ų17172 Ų7265%0.64534%0.335SS*.THydrogen-bonded Turntrans-60.7-11.2173.473.6-177.6-174.7-168.6-0.1114.9L27L27-R49 HydrophobicContact CD1-CB 4.14Å
50Y83Confident81.4Confident150 Ų15079.4 Ų79.459%0.58836%0.363SS*.THydrogen-bonded Turntrans-106-8.2176.8-56.2-72.1000113.3T48 N52T48-Y50 PolarHBondContact O-N 3.44Å; T48-Y50 PolarHBondContact OG1-N 2.84Å; Y50-N52 PolarHBondContact O-ND2 3.39Å
51S87.1Confident81.3Confident9 Ų984.8 Ų84.86%0.06339%0.392CS..  trans-73.4129.3174.4-57.30000109.4T48T48-S51 PolarHBondContact N-OG 3.03Å; T48-S51 WeakPolarHBondContact O-CB 3.43Å; T48-S51 PolarHBondContact O-N 3.46Å; T48-S51 PolarHBondContact OG1-N 2.99Å; T48-S51 PolarHBondContact OG1-OG 3.03Å
52N88.8Confident81.5Confident9 Ų977 Ų775%0.04837%0.365CS..EExtended strand (participates in β ladder)trans-130.6148.3178.2-46.5-95.9000109.8Q3 C5 S6 F22 H23 Y50Q3-N52 PolarHBondContact NE2-OD1 3.48Å; Q3-N52 VanDerWaalsContact NE2-OD1 3.14Å; C5-N52 CarbonylContact C-O 3.58Å; C5-N52 WeakPolarHBondContact CA-O 3.39Å; S6-N52 PolarHBondContact N-O 2.88Å; S6-N52 PolarHBondContact OG-N 3.47Å; S6-N52 PolarHBondContact OG-O 3.36Å; F22-N52 HydrophobicContact CB-CB 4.19Å; F22-N52 HydrophobicContact CD1-CB 4.27Å; H23-N52 CarbonylContact O-C 3.54Å; H23-N52 VanDerWaalsContact O-CA 3.28Å; H23-N52 WeakPolarHBondContact O-CA 3.47Å; Y50-N52 PolarHBondContact O-ND2 3.39Å
53I88.8Confident81.8Confident0 Ų071.2 Ų71.20%034%0.344CS..EExtended strand (participates in β ladder)trans-113.9134.9167.2-55.8-173.9000108.2H23 F25 W36 M40 H57 F58 P78H23-I53 PolarHBondContact N-O 3.1Å; H23-I53 PolarHBondContact O-N 3.27Å; F25-I53 HydrophobicContact CE1-CD1 4.39Å; F25-I53 HydrophobicContact CE2-CD1 4.09Å; F25-I53 HydrophobicContact CE2-CG1 3.84Å; F25-I53 HydrophobicContact CZ-CD1 3.73Å; F25-I53 HydrophobicContact CZ-CG1 4.01Å; W36-I53 HydrophobicContact CD2-CD1 4.26Å; W36-I53 HydrophobicContact CE3-CD1 3.54Å; W36-I53 HydrophobicContact CE3-CG1 4.12Å; W36-I53 HydrophobicContact CZ3-CB 4.39Å; W36-I53 HydrophobicContact CZ3-CD1 4.13Å; W36-I53 HydrophobicContact CZ3-CG1 4.25Å; M40-I53 HydrophobicContact CG-CD1 4.23Å; M40-I53 HydrophobicContact SD-CD1 3.77Å; M40-I53 HydrophobicContact SD-CG1 4.29Å; I53-H57 HydrophobicContact CG2-CB 3.7Å; I53-F58 HydrophobicContact CB-CE2 3.9Å; I53-F58 HydrophobicContact CB-CZ 4.13Å; I53-F58 HydrophobicContact CG2-CD2 4.49Å; I53-F58 HydrophobicContact CG2-CE2 3.59Å; I53-F58 HydrophobicContact CG2-CZ 4.06Å; I53-P78 HydrophobicContact CD1-CG 3.91Å; I53-P78 HydrophobicContact CG2-CB 4.47Å
54C88.6Confident82.2Confident0 Ų067.7 Ų67.70%032%0.322CS..EExtended strand (participates in β ladder)trans-79.6150.2178.264.40000112.3C5 C10 N12 I20 S21 F22 Q56 H57C5-C54 HydrophobicContact CB-CB 4.19Å; C5-C54 PolarHBondContact SG-N 2.98Å; C5-C54 PolarHBondContact SG-SG 2.96Å; C10-C54 VanDerWaalsContact SG-SG 3.62Å; N12-C54 HydrophobicContact CB-CB 4.41Å; N12-C54 PolarHBondContact ND2-SG 2.9Å; I20-C54 HydrophobicContact CG2-CB 3.53Å; S21-C54 CarbonylContact O-C 3.52Å; S21-C54 VanDerWaalsContact O-CA 3.28Å; S21-C54 WeakPolarHBondContact O-CA 3.29Å; F22-C54 HydrophobicContact CD1-CB 4.18Å; F22-C54 HydrophobicContact CE1-CB 3.95Å; F22-C54 HydrophobicContact CZ-CB 4.39Å; C54-Q56 PolarHBondContact O-N 3.47Å; C54-H57 PolarHBondContact O-N 3.37Å; C54-H57 PolarHBondContact SG-CD2 3.37Å
55S87.1Confident82Confident22 Ų2263.9 Ų63.915%0.15431%0.306CS..G310 helixtrans-52.1-26.6-175.355.70000115.2S21 H57 F58S21-S55 PolarHBondContact N-OG 3.35Å; S21-S55 PolarHBondContact O-N 2.87Å; S55-H57 PolarHBondContact O-N 3.41Å; S55-H57 VanDerWaalsContact O-N 3.13Å; S55-F58 PolarHBondContact O-N 2.93Å; S55-F58 VanDerWaalsContact O-N 3.1Å
56Q85.9Confident81.4Confident107 Ų10769.3 Ų69.350%0.533%0.332SS..G310 helixtrans-59.2-19.5176.6-66.7-174.8-17.200115N12 C54N12-Q56 PolarHBondContact ND2-OE1 3.37Å; C54-Q56 PolarHBondContact O-N 3.47Å
57H86.9Confident80.7Confident18 Ų1862.5 Ų62.58%0.08331%0.307CS..G310 helixtrans-88.3-5.1178.1-62.3-60.6000114A7 C10 I53 C54 S55 P78 S79 L80 F81A7-H57 VanDerWaalsContact CB-NE2 3.27Å; A7-H57 WeakPolarHBondContact CB-NE2 3.44Å; C10-H57 PolarHBondContact SG-NE2 2.86Å; I53-H57 HydrophobicContact CG2-CB 3.7Å; C54-H57 PolarHBondContact O-N 3.37Å; C54-H57 PolarHBondContact SG-CD2 3.37Å; S55-H57 PolarHBondContact O-N 3.41Å; S55-H57 VanDerWaalsContact O-N 3.13Å; H57-P78 HydrophobicContact CB-CB 3.9Å; H57-P78 CarbonylContact O-C 3.52Å; H57-P78 WeakPolarHBondContact O-CA 3.49Å; H57-P78 WeakPolarHBondContact O-CB 3.45Å; H57-S79 PolarHBondContact O-N 2.92Å; H57-L80 PolarHBondContact ND1-O 3.48Å; H57-L80 PolarHBondContact O-N 3.23Å; H57-F81 HydrophobicContact CB-CE1 4.26Å; H57-F81 HydrophobicContact CB-CZ 4.45Å; H57-F81 AromaticContact CG-CE1 3.93Å; H57-F81 AromaticContact ND1-CD1 3.69Å; H57-F81 AromaticContact ND1-CE1 3.9Å
58F85.9Confident79.9Confident8 Ų867.2 Ų67.24%0.03533%0.33CS..SBendtrans-111.7143.4-179.4-59.1-90.1000110W36 I53 S55 C62 F63 L72 P78W36-F58 HydrophobicContact CD2-CZ 4.39Å; W36-F58 AromaticContact CE2-CE1 3.86Å; W36-F58 HydrophobicContact CE3-CZ 4.33Å; W36-F58 HydrophobicContact CH2-CE1 4.09Å; W36-F58 AromaticContact CH2-CZ 3.6Å; W36-F58 HydrophobicContact CH2-CZ 3.6Å; W36-F58 AromaticContact CZ2-CE1 3.64Å; W36-F58 HydrophobicContact CZ2-CE1 3.64Å; W36-F58 AromaticContact CZ2-CZ 3.65Å; W36-F58 HydrophobicContact CZ2-CZ 3.65Å; W36-F58 AromaticContact CZ3-CZ 3.94Å; W36-F58 HydrophobicContact CZ3-CZ 3.94Å; I53-F58 HydrophobicContact CB-CE2 3.9Å; I53-F58 HydrophobicContact CB-CZ 4.13Å; I53-F58 HydrophobicContact CG2-CD2 4.49Å; I53-F58 HydrophobicContact CG2-CE2 3.59Å; I53-F58 HydrophobicContact CG2-CZ 4.06Å; S55-F58 PolarHBondContact O-N 2.93Å; S55-F58 VanDerWaalsContact O-N 3.1Å; F58-C62 HydrophobicContact CB-CB 4.28Å; F58-F63 HydrophobicContact CB-CE2 3.75Å; F58-F63 HydrophobicContact CB-CZ 3.88Å; F58-F63 HydrophobicContact CG-CZ 4.48Å; F58-L72 HydrophobicContact CB-CD2 4.23Å; F58-L72 HydrophobicContact CD1-CD1 3.95Å; F58-L72 HydrophobicContact CD1-CD2 3.81Å; F58-L72 HydrophobicContact CD2-CD1 4.41Å; F58-L72 HydrophobicContact CD2-CD2 4.45Å; F58-L72 HydrophobicContact CE1-CD1 3.52Å; F58-L72 HydrophobicContact CE1-CD2 4.25Å; F58-L72 HydrophobicContact CE2-CD1 4.03Å; F58-L72 HydrophobicContact CG-CD1 4.38Å; F58-L72 HydrophobicContact CG-CD2 3.91Å; F58-L72 HydrophobicContact CZ-CD1 3.57Å; F58-P78 HydrophobicContact CD1-CB 4.06Å; F58-P78 HydrophobicContact CE1-CB 3.77Å; F58-P78 HydrophobicContact CE1-CG 4.09Å; F58-P78 HydrophobicContact CE2-CB 4.35Å; F58-P78 HydrophobicContact CG-CB 4.48Å; F58-P78 HydrophobicContact CZ-CB 3.92Å; F58-P78 HydrophobicContact CZ-CG 4.22Å
59T81.4Confident79.1Confident43 Ų4367 Ų6726%0.26433%0.327SS..  trans-69.7159167.9660000110.1D61 C62 F63 L80T59-D61 VanDerWaalsContact CB-OD2 3.27Å; T59-D61 WeakPolarHBondContact CB-OD2 3.29Å; T59-D61 PolarHBondContact O-N 3.02Å; T59-D61 VanDerWaalsContact O-N 3.16Å; T59-D61 PolarHBondContact OG1-OD2 3.37Å; T59-D61 VanDerWaalsContact OG1-OD2 3.12Å; T59-C62 WeakPolarHBondContact O-CB 3.49Å; T59-C62 PolarHBondContact O-N 3.12Å; T59-C62 PolarHBondContact OG1-SG 3.25Å; T59-F63 WeakPolarHBondContact O-CD2 3.18Å; T59-F63 VanDerWaalsContact O-CE2 3.25Å; T59-F63 WeakPolarHBondContact O-CE2 3.41Å; T59-L80 HydrophobicContact CG2-CD1 4.25Å; T59-L80 HydrophobicContact CG2-CD2 4.36Å; T59-L80 HydrophobicContact CG2-CG 4.29Å
60K77.9Confident78.4Confident179 Ų17968.1 Ų68.178%0.77833%0.331SS*.G310 helixtrans-61.7-25.6-179.5-67.5-178.9-179.1176.80112.3F63K60-F63 WeakPolarHBondContact O-CD2 3.12Å; K60-F63 PolarHBondContact O-N 3.08Å
61D77.6Confident77.9Confident114 Ų11464.5 Ų64.561%0.6133%0.325SS*.G310 helixtrans-78.5-22.9-175.4-30-78000111.9T59 F63 K73T59-D61 VanDerWaalsContact CB-OD2 3.27Å; T59-D61 WeakPolarHBondContact CB-OD2 3.29Å; T59-D61 PolarHBondContact O-N 3.02Å; T59-D61 VanDerWaalsContact O-N 3.16Å; T59-D61 PolarHBondContact OG1-OD2 3.37Å; T59-D61 VanDerWaalsContact OG1-OD2 3.12Å; D61-F63 PolarHBondContact O-N 3.06Å; D61-K73 WeakPolarHBondContact O-CD 3.27Å; D61-K73 WeakPolarHBondContact O-CE 3.44Å; D61-K73 PolarHBondContact O-NZ 3.42Å
62C78.2Confident77.5Confident22 Ų2265.2 Ų65.215%0.14933%0.327CS..G310 helixtrans-69.6-9172.3-73.70000113.6F58 T59 L72 K73 A76F58-C62 HydrophobicContact CB-CB 4.28Å; T59-C62 WeakPolarHBondContact O-CB 3.49Å; T59-C62 PolarHBondContact O-N 3.12Å; T59-C62 PolarHBondContact OG1-SG 3.25Å; C62-L72 HydrophobicContact CB-CD2 4.27Å; C62-L72 WeakPolarHBondContact O-CA 3.46Å; C62-K73 PolarHBondContact O-N 2.85Å; C62-A76 HydrophobicContact CB-CB 3.76Å; C62-A76 WeakPolarHBondContact O-CB 3.49Å
63F81.3Confident77Confident11 Ų1169 Ų695%0.04834%0.343CS..BIsolated β-bridgetrans-93.1148.9178.9-65.7-88.4000112H23 F58 T59 K60 D61 P65 N69 L72 K73H23-F63 AromaticContact CE1-CE1 3.69Å; H23-F63 AromaticContact NE2-CE1 3.54Å; F58-F63 HydrophobicContact CB-CE2 3.75Å; F58-F63 HydrophobicContact CB-CZ 3.88Å; F58-F63 HydrophobicContact CG-CZ 4.48Å; T59-F63 WeakPolarHBondContact O-CD2 3.18Å; T59-F63 VanDerWaalsContact O-CE2 3.25Å; T59-F63 WeakPolarHBondContact O-CE2 3.41Å; K60-F63 WeakPolarHBondContact O-CD2 3.12Å; K60-F63 PolarHBondContact O-N 3.08Å; D61-F63 PolarHBondContact O-N 3.06Å; F63-P65 WeakPolarHBondContact O-CD 3.41Å; F63-N69 HydrophobicContact CB-CB 3.98Å; F63-N69 VanDerWaalsContact CB-ND2 3.26Å; F63-N69 WeakPolarHBondContact CB-ND2 3.22Å; F63-N69 HydrophobicContact CD1-CB 3.7Å; F63-N69 WeakPolarHBondContact CD1-O 3.28Å; F63-N69 WeakPolarHBondContact CD2-ND2 3.17Å; F63-N69 HydrophobicContact CE1-CB 4.33Å; F63-N69 WeakPolarHBondContact CE1-O 3.29Å; F63-N69 HydrophobicContact CG-CB 3.82Å; F63-N69 VanDerWaalsContact CG-ND2 3.3Å; F63-N69 WeakPolarHBondContact CG-ND2 3.46Å; F63-L72 HydrophobicContact CD1-CD2 3.62Å; F63-L72 HydrophobicContact CD1-CG 4.38Å; F63-L72 HydrophobicContact CD2-CD2 4.34Å; F63-L72 HydrophobicContact CE1-CD2 3.5Å; F63-L72 HydrophobicContact CE1-CG 4.28Å; F63-L72 HydrophobicContact CE2-CD2 4.25Å; F63-L72 HydrophobicContact CG-CD2 4.07Å; F63-L72 HydrophobicContact CZ-CD2 3.83Å; F63-K73 WeakPolarHBondContact O-CE 3.46Å; F63-K73 PolarHBondContact O-NZ 2.96Å
64K76Confident76Confident66 Ų6674.4 Ų74.429%0.28737%0.369SS..  trans-78.6113.5168.2-79.4-164.2-176.5-167.80108.4E66 C67 V71 K73 E74K64-E66 VanDerWaalsContact C-N 3.26Å; K64-E66 VanDerWaalsContact C-OE2 3.24Å; K64-E66 WeakPolarHBondContact CA-OE2 3.46Å; K64-E66 VanDerWaalsContact CB-OE2 3.23Å; K64-E66 WeakPolarHBondContact CB-OE2 3.49Å; K64-E66 PolarHBondContact O-N 2.92Å; K64-C67 WeakPolarHBondContact CB-SG 3.35Å; K64-C67 PolarHBondContact O-N 3.01Å; K64-C67 PolarHBondContact O-SG 3.14Å; K64-C67 VanDerWaalsContact O-SG 3.41Å; K64-V71 PolarHBondContact N-O 3.27Å; K64-K73 HydrophobicContact CG-CB 4.47Å; K64-K73 HydrophobicContact CG-CG 3.65Å; K64-E74 VanDerWaalsContact CE-OE1 3.31Å; K64-E74 WeakPolarHBondContact CE-OE1 3.27Å; K64-E74 IonicContact NZ-OE1 3.74Å; K64-E74 PolarHBondContact NZ-OE1 3.15Å
65P67.5Low75.2Confident86 Ų8680.8 Ų80.856%0.55840%0.403SS*.G310 helixtrans-66.8-28.6-174.127.2-35.2000112.8F63 C67 N68F63-P65 WeakPolarHBondContact O-CD 3.41Å; P65-C67 PolarHBondContact O-N 3.07Å; P65-N68 PolarHBondContact O-N 3.15Å
66E65.9Low74.8Confident153 Ų15379.9 Ų79.972%0.71540%0.397SS*.G310 helixtrans-61.9-19.3-177.3-45.476.6-165.900112.5K64K64-E66 VanDerWaalsContact C-N 3.26Å; K64-E66 VanDerWaalsContact C-OE2 3.24Å; K64-E66 WeakPolarHBondContact CA-OE2 3.46Å; K64-E66 VanDerWaalsContact CB-OE2 3.23Å; K64-E66 WeakPolarHBondContact CB-OE2 3.49Å; K64-E66 PolarHBondContact O-N 2.92Å
67C64.1Low74.5Confident41 Ų4176.7 Ų76.728%0.27738%0.384SS..G310 helixtrans-126.536.3-176.850.10000112.7K64 P65 N69 R70 V71K64-C67 WeakPolarHBondContact CB-SG 3.35Å; K64-C67 PolarHBondContact O-N 3.01Å; K64-C67 PolarHBondContact O-SG 3.14Å; K64-C67 VanDerWaalsContact O-SG 3.41Å; P65-C67 PolarHBondContact O-N 3.07Å; C67-N69 VanDerWaalsContact C-N 3.31Å; C67-N69 PolarHBondContact O-N 3.21Å; C67-R70 WeakPolarHBondContact O-CB 3.45Å; C67-R70 WeakPolarHBondContact O-CG 3.49Å; C67-R70 PolarHBondContact O-N 3.02Å; C67-V71 HydrophobicContact CB-CG2 4.19Å; C67-V71 VanDerWaalsContact SG-CB 3.53Å; C67-V71 VanDerWaalsContact SG-CG2 3.58Å
68N62.6Low74Confident137 Ų13775.8 Ų75.873%0.73338%0.38SS*.THydrogen-bonded Turntrans52.545.1165.2-162.6-11.7000113.2P65 R70P65-N68 PolarHBondContact O-N 3.15Å; N68-R70 PolarHBondContact O-N 3.38Å
69N65.8Low73.5Confident62 Ų6279 Ų7933%0.33240%0.404SS..THydrogen-bonded Turntrans5423.6-178.8-62.755.6000115F63 C67F63-N69 HydrophobicContact CB-CB 3.98Å; F63-N69 VanDerWaalsContact CB-ND2 3.26Å; F63-N69 WeakPolarHBondContact CB-ND2 3.22Å; F63-N69 HydrophobicContact CD1-CB 3.7Å; F63-N69 WeakPolarHBondContact CD1-O 3.28Å; F63-N69 WeakPolarHBondContact CD2-ND2 3.17Å; F63-N69 HydrophobicContact CE1-CB 4.33Å; F63-N69 WeakPolarHBondContact CE1-O 3.29Å; F63-N69 HydrophobicContact CG-CB 3.82Å; F63-N69 VanDerWaalsContact CG-ND2 3.3Å; F63-N69 WeakPolarHBondContact CG-ND2 3.46Å; C67-N69 VanDerWaalsContact C-N 3.31Å; C67-N69 PolarHBondContact O-N 3.21Å
70R65.4Low73Confident193 Ų19381.1 Ų81.173%0.72841%0.413SS*.SBendtrans-84.2-31.1174.6-57.5179.573.6-152.54.1112H23 C67 N68H23-R70 PolarHBondContact CE1-O 2.98Å; H23-R70 VanDerWaalsContact CE1-O 3.29Å; H23-R70 PolarHBondContact ND1-O 3.2Å; C67-R70 WeakPolarHBondContact O-CB 3.45Å; C67-R70 WeakPolarHBondContact O-CG 3.49Å; C67-R70 PolarHBondContact O-N 3.02Å; N68-R70 PolarHBondContact O-N 3.38Å
71V73.1Confident72.6Confident75 Ų7573.7 Ų73.746%0.45538%0.381SS..SBendtrans-111142.1178.5-165.10000110.2K64 C67K64-V71 PolarHBondContact N-O 3.27Å; C67-V71 HydrophobicContact CB-CG2 4.19Å; C67-V71 VanDerWaalsContact SG-CB 3.53Å; C67-V71 VanDerWaalsContact SG-CG2 3.58Å
72L79.4Confident71.8Confident23 Ų2374 Ų7412%0.1239%0.39CS..BIsolated β-bridgetrans-91.7149.3174.3-70.3167.2000110.2H23 W36 F58 C62 F63 A76H23-L72 HydrophobicContact CB-CD1 3.68Å; W36-L72 HydrophobicContact CH2-CD1 3.66Å; W36-L72 HydrophobicContact CZ2-CD1 3.59Å; F58-L72 HydrophobicContact CB-CD2 4.23Å; F58-L72 HydrophobicContact CD1-CD1 3.95Å; F58-L72 HydrophobicContact CD1-CD2 3.81Å; F58-L72 HydrophobicContact CD2-CD1 4.41Å; F58-L72 HydrophobicContact CD2-CD2 4.45Å; F58-L72 HydrophobicContact CE1-CD1 3.52Å; F58-L72 HydrophobicContact CE1-CD2 4.25Å; F58-L72 HydrophobicContact CE2-CD1 4.03Å; F58-L72 HydrophobicContact CG-CD1 4.38Å; F58-L72 HydrophobicContact CG-CD2 3.91Å; F58-L72 HydrophobicContact CZ-CD1 3.57Å; C62-L72 HydrophobicContact CB-CD2 4.27Å; C62-L72 WeakPolarHBondContact O-CA 3.46Å; F63-L72 HydrophobicContact CD1-CD2 3.62Å; F63-L72 HydrophobicContact CD1-CG 4.38Å; F63-L72 HydrophobicContact CD2-CD2 4.34Å; F63-L72 HydrophobicContact CE1-CD2 3.5Å; F63-L72 HydrophobicContact CE1-CG 4.28Å; F63-L72 HydrophobicContact CE2-CD2 4.25Å; F63-L72 HydrophobicContact CG-CD2 4.07Å; F63-L72 HydrophobicContact CZ-CD2 3.83Å; L72-A76 HydrophobicContact CB-CB 3.8Å; L72-A76 HydrophobicContact CD2-CB 4.12Å; L72-A76 HydrophobicContact CG-CB 4.4Å
73K78.7Confident71.1Confident89 Ų8976.8 Ų76.839%0.38740%0.4SS..  trans-64.2152.5170.6-71.6173.1178.9157.40110.1D61 C62 F63 K64 N75 A76D61-K73 WeakPolarHBondContact O-CD 3.27Å; D61-K73 WeakPolarHBondContact O-CE 3.44Å; D61-K73 PolarHBondContact O-NZ 3.42Å; C62-K73 PolarHBondContact O-N 2.85Å; F63-K73 WeakPolarHBondContact O-CE 3.46Å; F63-K73 PolarHBondContact O-NZ 2.96Å; K64-K73 HydrophobicContact CG-CB 4.47Å; K64-K73 HydrophobicContact CG-CG 3.65Å; K73-N75 PolarHBondContact O-N 3.34Å; K73-A76 WeakPolarHBondContact O-CB 3.17Å; K73-A76 PolarHBondContact O-N 3.36Å
74E67.6Low69.5Low114 Ų11481.1 Ų81.153%0.53343%0.432SS..THydrogen-bonded Turntrans-64.5-16-176.8-70.7127-111.900114.7V32 K64V32-E74 WeakPolarHBondContact CG2-O 3.47Å; K64-E74 VanDerWaalsContact CE-OE1 3.31Å; K64-E74 WeakPolarHBondContact CE-OE1 3.27Å; K64-E74 IonicContact NZ-OE1 3.74Å; K64-E74 PolarHBondContact NZ-OE1 3.15Å
75N70.1Confident68Low133 Ų13387.6 Ų87.671%0.71146%0.46SS*.THydrogen-bonded Turntrans-103.58.3174.1-64.7-33.2000113.1K73 V77K73-N75 PolarHBondContact O-N 3.34Å; N75-V77 PolarHBondContact O-N 3.3Å
76A80Confident67.1Low3 Ų391.2 Ų91.23%0.02547%0.474CS..  trans-65.6127.717800000111.5W36 C62 L72 K73W36-A76 PolarHBondContact NE1-O 2.83Å; C62-A76 HydrophobicContact CB-CB 3.76Å; C62-A76 WeakPolarHBondContact O-CB 3.49Å; L72-A76 HydrophobicContact CB-CB 3.8Å; L72-A76 HydrophobicContact CD2-CB 4.12Å; L72-A76 HydrophobicContact CG-CB 4.4Å; K73-A76 WeakPolarHBondContact O-CB 3.17Å; K73-A76 PolarHBondContact O-N 3.36Å
77V78.6Confident65.9Low40 Ų4092.9 Ų92.924%0.24248%0.482CS..  trans-127.8135.1173-178.60000107.1K35 A39 N75 S79K35-V77 HydrophobicContact CB-CG1 4.02Å; K35-V77 HydrophobicContact CB-CG2 3.71Å; K35-V77 HydrophobicContact CD-CG2 3.98Å; K35-V77 HydrophobicContact CG-CG2 4.39Å; A39-V77 HydrophobicContact CB-CG1 4.01Å; N75-V77 PolarHBondContact O-N 3.3Å; V77-S79 PolarHBondContact O-N 2.99Å; V77-S79 VanDerWaalsContact O-N 3.15Å
78P76.9Confident64.8Low0 Ų097.7 Ų97.70%051%0.509CS..  trans-67.3114.3174.627.7-32.4000109W36 A39 I53 H57 F58 F81W36-P78 HydrophobicContact CB-CG 4.3Å; W36-P78 HydrophobicContact CD2-CG 4.33Å; W36-P78 HydrophobicContact CG-CG 4.05Å; A39-P78 HydrophobicContact CB-CG 4.47Å; A39-P78 VanDerWaalsContact CB-O 3.29Å; A39-P78 WeakPolarHBondContact CB-O 3.15Å; I53-P78 HydrophobicContact CD1-CG 3.91Å; I53-P78 HydrophobicContact CG2-CB 4.47Å; H57-P78 HydrophobicContact CB-CB 3.9Å; H57-P78 CarbonylContact O-C 3.52Å; H57-P78 WeakPolarHBondContact O-CA 3.49Å; H57-P78 WeakPolarHBondContact O-CB 3.45Å; F58-P78 HydrophobicContact CD1-CB 4.06Å; F58-P78 HydrophobicContact CE1-CB 3.77Å; F58-P78 HydrophobicContact CE1-CG 4.09Å; F58-P78 HydrophobicContact CE2-CB 4.35Å; F58-P78 HydrophobicContact CG-CB 4.48Å; F58-P78 HydrophobicContact CZ-CB 3.92Å; F58-P78 HydrophobicContact CZ-CG 4.22Å; P78-F81 HydrophobicContact CB-CE2 3.66Å; P78-F81 HydrophobicContact CB-CZ 3.66Å; P78-F81 HydrophobicContact CG-CE2 3.72Å; P78-F81 HydrophobicContact CG-CZ 3.7Å; P78-F81 WeakPolarHBondContact O-CE2 3.44Å
79S74.9Confident63.7Low76 Ų7698.2 Ų98.253%0.53151%0.505SS..  trans-102.5-20.6179.1550000112.8H57 V77 F81H57-S79 PolarHBondContact O-N 2.92Å; V77-S79 PolarHBondContact O-N 2.99Å; V77-S79 VanDerWaalsContact O-N 3.15Å; S79-F81 PolarHBondContact O-N 3.5Å; S79-F81 VanDerWaalsContact O-N 3.14Å
80L70.8Confident62.4Low86 Ų8699.6 Ų99.645%0.4553%0.525SS..  trans-91.971.9-172-54.7179.1000111.2H57 T59H57-L80 PolarHBondContact ND1-O 3.48Å; H57-L80 PolarHBondContact O-N 3.23Å; T59-L80 HydrophobicContact CG2-CD1 4.25Å; T59-L80 HydrophobicContact CG2-CD2 4.36Å; T59-L80 HydrophobicContact CG2-CG 4.29Å
81F71.1Confident61Low23 Ų2396.7 Ų96.710%0.10152%0.52CS..  trans-109.8116.1171.5-66.4-74000111.1A7 A39 M40 H57 P78 S79 F83A7-F81 HydrophobicContact CB-CD1 4.22Å; A7-F81 HydrophobicContact CB-CE1 3.64Å; A39-F81 HydrophobicContact CB-CD2 4.34Å; A39-F81 HydrophobicContact CB-CE2 3.76Å; A39-F81 WeakPolarHBondContact O-CD2 3.28Å; A39-F81 VanDerWaalsContact O-CE2 3.29Å; A39-F81 WeakPolarHBondContact O-CE2 3.45Å; M40-F81 HydrophobicContact CB-CZ 4.28Å; M40-F81 HydrophobicContact CG-CE1 3.74Å; M40-F81 HydrophobicContact CG-CE2 4.3Å; M40-F81 HydrophobicContact CG-CZ 3.43Å; M40-F81 VanDerWaalsContact CG-CZ 3.43Å; H57-F81 HydrophobicContact CB-CE1 4.26Å; H57-F81 HydrophobicContact CB-CZ 4.45Å; H57-F81 AromaticContact CG-CE1 3.93Å; H57-F81 AromaticContact ND1-CD1 3.69Å; H57-F81 AromaticContact ND1-CE1 3.9Å; P78-F81 HydrophobicContact CB-CE2 3.66Å; P78-F81 HydrophobicContact CB-CZ 3.66Å; P78-F81 HydrophobicContact CG-CE2 3.72Å; P78-F81 HydrophobicContact CG-CZ 3.7Å; P78-F81 WeakPolarHBondContact O-CE2 3.44Å; S79-F81 PolarHBondContact O-N 3.5Å; S79-F81 VanDerWaalsContact O-N 3.14Å; F81-F83 VanDerWaalsContact C-N 3.27Å; F81-F83 HydrophobicContact CB-CD2 3.86Å; F81-F83 HydrophobicContact CB-CE1 4.18Å; F81-F83 HydrophobicContact CB-CE2 3.3Å; F81-F83 HydrophobicContact CB-CZ 3.47Å; F81-F83 VanDerWaalsContact CB-CZ 3.47Å; F81-F83 HydrophobicContact CD2-CE2 4.3Å; F81-F83 HydrophobicContact CD2-CZ 4.27Å; F81-F83 HydrophobicContact CG-CE2 4.07Å; F81-F83 AromaticContact CG-CZ 3.9Å; F81-F83 HydrophobicContact CG-CZ 3.9Å; F81-F83 WeakPolarHBondContact O-CD2 3.4Å; F81-F83 PolarHBondContact O-N 3.35Å
82C60.5Low59.6Low120 Ų12098.4 Ų98.481%0.81154%0.535SS*.  trans-76.874.6176.3-56.50000111.4S84C82-S84 PolarHBondContact O-N 2.91Å
83F62.7Low57.7Low82 Ų82105.2 Ų105.236%0.3657%0.571SS.*  trans-70.1-18.9170.2-61.7-62.2000112.6A39 R41 F81 K85A39-F83 VanDerWaalsContact O-CZ 3.29Å; A39-F83 WeakPolarHBondContact O-CZ 3.31Å; R41-F83 HydrophobicContact CB-CE1 3.81Å; R41-F83 HydrophobicContact CB-CE2 4.43Å; R41-F83 HydrophobicContact CB-CZ 3.67Å; R41-F83 HydrophobicContact CG-CE1 4.16Å; R41-F83 HydrophobicContact CG-CE2 3.87Å; R41-F83 HydrophobicContact CG-CZ 3.57Å; F81-F83 VanDerWaalsContact C-N 3.27Å; F81-F83 HydrophobicContact CB-CD2 3.86Å; F81-F83 HydrophobicContact CB-CE1 4.18Å; F81-F83 HydrophobicContact CB-CE2 3.3Å; F81-F83 HydrophobicContact CB-CZ 3.47Å; F81-F83 VanDerWaalsContact CB-CZ 3.47Å; F81-F83 HydrophobicContact CD2-CE2 4.3Å; F81-F83 HydrophobicContact CD2-CZ 4.27Å; F81-F83 HydrophobicContact CG-CE2 4.07Å; F81-F83 AromaticContact CG-CZ 3.9Å; F81-F83 HydrophobicContact CG-CZ 3.9Å; F81-F83 WeakPolarHBondContact O-CD2 3.4Å; F81-F83 PolarHBondContact O-N 3.35Å; F83-K85 PolarHBondContact O-N 3.41Å
84S47.8Very low55.9Low102 Ų102105.3 Ų105.371%0.71359%0.588SS**THydrogen-bonded Turntrans-74.887.5-178.643.10000113.3C82C82-S84 PolarHBondContact O-N 2.91Å
85K45.3Very low54.5Low201 Ų201107.2 Ų107.287%0.87460%0.602SS**THydrogen-bonded Turntrans-133.60.4145.7-120.9-169.4-178.5-163.90116.3F83F83-K85 PolarHBondContact O-N 3.41Å
86L48.2Very low53Low162 Ų162106 Ų10685%0.84860%0.602SS**SBendtrans-145.387.3168.6-71.3177000110.1
87Q40.7Very low50.9Low189 Ų189113.8 Ų113.888%0.88364%0.642SS**  trans-179.8109.7144.9-101.7160.40.700111.5
88V39.8Very low49.8Very low142 Ų142116.4 Ų116.486%0.86166%0.66SS**  trans37.7139144.7-168.10000121.6
89K39.9Very low48.4Very low148 Ų148122.2 Ų122.264%0.64370%0.697SS**  trans-80.1127.5174.1176.3-157.1-169.2-129.40112.7E91K89-E91 WeakPolarHBondContact CE-OE1 3.43Å; K89-E91 VanDerWaalsContact CE-OE2 3.23Å; K89-E91 WeakPolarHBondContact CE-OE2 3.43Å; K89-E91 HydrophobicContact CG-CG 4.41Å; K89-E91 IonicContact NZ-OE1 3.42Å; K89-E91 PolarHBondContact NZ-OE1 3.46Å; K89-E91 IonicContact NZ-OE2 3.07Å; K89-E91 PolarHBondContact NZ-OE2 3.12Å
90A38.6Very low46.8Very low91 Ų91126.1 Ų126.175%0.75271%0.707SS**  trans-157.5126.3147.600000105.7
91E37.2Very low45.2Very low131 Ų131129.3 Ų129.361%0.61272%0.722SS**  cis72.999.939.3-69.4-178.9153.300115.7K89K89-E91 WeakPolarHBondContact CE-OE1 3.43Å; K89-E91 VanDerWaalsContact CE-OE2 3.23Å; K89-E91 WeakPolarHBondContact CE-OE2 3.43Å; K89-E91 HydrophobicContact CG-CG 4.41Å; K89-E91 IonicContact NZ-OE1 3.42Å; K89-E91 PolarHBondContact NZ-OE1 3.46Å; K89-E91 IonicContact NZ-OE2 3.07Å; K89-E91 PolarHBondContact NZ-OE2 3.12Å
92S42Very low43.5Very low111 Ų111134.7 Ų134.778%0.77675%0.751SS**  trans60.9154.5155.750.40000117.7
93L41.2Very low42.1Very low166 Ų166137.1 Ų137.187%0.86975%0.748SS**  cis-12916621.7-70.7157000112.6
94A40.2Very low40.6Very low91 Ų91137.5 Ų137.575%0.75276%0.761SS**  trans-98.4164153.900000108.9
95D37.4Very low40.3Very low154 Ų154140.7 Ų140.782%0.82477%0.77SS**  -168-163.7112.1-142.312.8000110.3
96P38.6Very low39.5Very low109 Ų109137.2 Ų137.271%0.70877%0.765SS**  -121.9-175-113.338.9-20.8000118.2
97L35.9Very low39.1Very low165 Ų165136.8 Ų136.886%0.86476%0.763SS**  trans-104.4-178.6173.6-63.2170.8000110.9
98P56.8Low38.8Very low96 Ų96133.7 Ų133.762%0.62376%0.759SS**  cis-107.1-123.9-11.637.4-18.8000109.8E100P98-E100 HydrophobicContact CB-CG 4.24Å; P98-E100 HydrophobicContact CG-CG 4.21Å
99P47.8Very low38.4Very low121 Ų121132.3 Ų132.379%0.78676%0.756SS**  cis-71.5177.2-6.1-16.534.3000114.2
100E41.2Very low38.3Very low158 Ų158131.9 Ų131.974%0.73876%0.76SS**  cis91.2148.813.2-52.5-52.6141.500119.7P98P98-E100 HydrophobicContact CB-CG 4.24Å; P98-E100 HydrophobicContact CG-CG 4.21Å
101M36Very low38.3Very low154 Ų154133.5 Ų133.576%0.75976%0.763SS**  trans75.9101-168.2-46-51.1-62.200114.2
102D35.1Very low38Very low135 Ų135132.8 Ų132.872%0.72276%0.762SS**  93.1165.652.6-167.829.1000113
103F32.4Very low37.4Very low171 Ų171132.9 Ų132.975%0.7576%0.763SS**  trans100.888.1-176.3-78.7-99.1000118.8
104S30.3Very low36.8Very low90 Ų90131.4 Ų131.463%0.62976%0.756SS**  90.6111.8124-63.60000121
105L41.1Very low36.2Very low170 Ų170132.3 Ų132.389%0.8975%0.753SS**  trans-56.9136.3147-65.5156.6000111.1
106T28.7Very low35.9Very low127 Ų127132.6 Ų132.678%0.77975%0.749SS**  trans-143.1107.9158.3-36.80000110.6
107L40.1Very low35.5Very low154 Ų154134.8 Ų134.881%0.80675%0.75SS**PPolyproline II helixtrans-78.9137.5161.3-89.994.3000109.6
108P34.8Very low35Very low124 Ų124133.4 Ų133.481%0.80575%0.749SS**PPolyproline II helixtrans-76132153.3-12.529.7000110.2
109S31.1Very low33.8Very low113 Ų113136.1 Ų136.179%0.7975%0.753SS**PPolyproline II helixtrans-93.7166.6176.351.90000113.2
110L37.5Very low33.1Very low138 Ų138139.6 Ų139.672%0.72376%0.759SS**PPolyproline II helixtrans-67.4166.3-177.2-64.772.5000112.8L112L110-L112 HydrophobicContact CB-CB 4.1Å; L110-L112 HydrophobicContact CD2-CB 4.25Å
111P38.4Very low32.5Very low125 Ų125139.9 Ų139.981%0.81276%0.76SS**  -120.2147.387.736.4-33.9000112.3
112L32.1Very low32.2Very low116 Ų116140.5 Ų140.561%0.60777%0.765SS**  cis83.689.419.6-145.1174.7000115.3L110 D114L110-L112 HydrophobicContact CB-CB 4.1Å; L110-L112 HydrophobicContact CD2-CB 4.25Å; L112-D114 WeakPolarHBondContact CD2-OD2 3.33Å
113S28Very low31.8Very low114 Ų114141.6 Ų141.680%0.79777%0.765SS**  trans-164121.7154.9-60.30000103.2
114D29.1Very low31.4Very low134 Ų134140.2 Ų140.272%0.71777%0.771SS**  cis58.713246.8-55.4-26.8000111.6L112L112-D114 WeakPolarHBondContact CD2-OD2 3.33Å
115T27.6Very low31.4Very low110 Ų110144.3 Ų144.368%0.67578%0.78SS**  cis-138.9160.524.5520000115.1
116E32.2Very low30.7Very low160 Ų160143.4 Ų143.475%0.74878%0.782SS**  trans56116136.6-72155.7-159.600120.5
117E29.1Very low30.8Very low155 Ų155144.9 Ų144.972%0.72478%0.78SS**  78124.179.6-74.4-154.8156.300115.6
118T24.7Very low30.3Very low137 Ų137144.7 Ų144.784%0.8478%0.775SS**  -159.8127128-75.40000108.2
119Q32.1Very low30Very low153 Ų153144.3 Ų144.372%0.71577%0.77SS**  trans-95.5151.7172.7-54.1168.923.400109.1
120Q32.7Very low30Very low194 Ų194145.9 Ų145.991%0.90777%0.774SS**  trans-154.9142146.6-118.7161.230.200112.5
121E30.3Very low29.6Very low164 Ų164145.8 Ų145.877%0.76678%0.775SS**  trans-85.5167.2-178.7-54.1168.9101.700111.1
122I28Very low30.1Very low167 Ų167145.6 Ų145.686%0.85677%0.774SS**  -176.1152.3111.4-92.4157.9000109.9
123Q27.2Very low30.1Very low157 Ų157146.6 Ų146.673%0.73478%0.779SS**  trans-84.9160.6-175.1-56.1149.825.100111.4
124T24Very low30.9Very low143 Ų143146.8 Ų146.888%0.87778%0.777SS**  177.1165.9111.7300000112.9
125E30.1Very low31.4Very low175 Ų175146.9 Ų146.982%0.81878%0.777SS**  trans-79.1160.7-178.3-50.3169.5160.700112.8
126T26.2Very low31.9Very low151 Ų151148.8 Ų148.893%0.92679%0.788SS**  176-173120.2330000111.6
127H32.5Very low32.1Very low159 Ų159148.2 Ų148.274%0.73679%0.785SS**  trans-131.4175.4-155.2-164.5-115.4000111.8
128H29.7Very low32.4Very low150 Ų150147.3 Ų147.369%0.69479%0.786SS**  trans81.7105.9168.7-66.7-71.6000121.3
129T27.8Very low32.9Very low116 Ų116147.6 Ų147.671%0.71278%0.781SS**  31.4127.6124.556.60000121.2
130V31.1Very low33.5Very low145 Ų145145.9 Ų145.988%0.87978%0.784SS**  -166.4151.693-87.30000112.9
131D29.6Very low33.6Very low137 Ų137144 Ų14473%0.73377%0.774SS**  trans-75.7169.3161.3-110.4-48.8000110.4
132P47.9Very low34.3Very low121 Ų121141 Ų14179%0.78677%0.772SS**  cis-138.3169.230.139.3-19.1000119
133L32.9Very low35.2Very low137 Ų137140.2 Ų140.272%0.71777%0.766SS**  trans-47.2158.5163-121.575.4000114.7
134P44.3Very low35.8Very low118 Ų118138.7 Ų138.777%0.76677%0.773SS**  -148.8135.871.737.3-17.3000119.3
135L39Very low37Very low135 Ų135137.7 Ų137.771%0.70776%0.761SS**  47.8103.8123.9-154.3171.7000119.6
136V37.8Very low38.4Very low150 Ų150135 Ų13591%0.90976%0.761SS**  trans-133.4150143-171.70000109.5
137E36.6Very low39.6Very low148 Ų148132 Ų13269%0.69275%0.746SS**  trans-96169.7-153.2-148.2-175.7159.200115.2
138N36.4Very low40.6Very low136 Ų136131.7 Ų131.773%0.72775%0.75SS**  trans74.5100.8157.7-66.9-56.8000120.9
139L34.5Very low42.4Very low143 Ų143130.8 Ų130.875%0.74975%0.745SS**  trans-130.3115157.6176.168.7000110.8
140P45.4Very low44Very low118 Ų118131.2 Ų131.277%0.76674%0.743SS**  trans-96.992.9172.433.9-29000111.2
141H34Very low45.4Very low153 Ų153133.1 Ų133.171%0.70874%0.736SS**  trans-124.2110163.1-80.840.5000107.4
142S44.6Very low46.9Very low103 Ų103130.3 Ų130.372%0.7272%0.724SS**  76.4105.390.2-165.80000113.3
143M46.9Very low47.5Very low150 Ų150129.8 Ų129.874%0.73972%0.718SS**  trans61.174.3161.7-55.5-158.777.200118.8I145M143-I145 VanDerWaalsContact C-N 3.3Å; M143-I145 HydrophobicContact CB-CG1 4.44Å; M143-I145 HydrophobicContact CE-CD1 3.93Å; M143-I145 HydrophobicContact CE-CG1 4.11Å; M143-I145 PolarHBondContact O-N 3.2Å
144S39.8Very low48.9Very low125 Ų125129.9 Ų129.987%0.87472%0.715SS**  trans-73.378156.745.90000111.8S146S144-S146 PolarHBondContact O-N 2.78Å
145I50.4Low50.3Low122 Ų122128.1 Ų128.163%0.62670%0.699SS**  trans-7296.9170.6-58.8179.3000109M143 C147M143-I145 VanDerWaalsContact C-N 3.3Å; M143-I145 HydrophobicContact CB-CG1 4.44Å; M143-I145 HydrophobicContact CE-CD1 3.93Å; M143-I145 HydrophobicContact CE-CG1 4.11Å; M143-I145 PolarHBondContact O-N 3.2Å; I145-C147 HydrophobicContact CG2-CB 4.18Å; I145-C147 PolarHBondContact O-N 3.34Å
146S59.5Low52.3Low117 Ų117124.5 Ų124.582%0.81868%0.683SS**  trans-74.173.1174.564.90000111.6S144S144-S146 PolarHBondContact O-N 2.78Å
147C51Low54.7Low89 Ų89121.4 Ų121.460%0.60166%0.664SS**  trans-106.254.5168.7-74.20000110.6I145 H149I145-C147 HydrophobicContact CG2-CB 4.18Å; I145-C147 PolarHBondContact O-N 3.34Å; C147-H149 PolarHBondContact O-N 3.48Å; C147-H149 VanDerWaalsContact O-N 3.09Å; C147-H149 PolarHBondContact O-ND1 3Å
148D53.9Low57.2Low153 Ų153120.6 Ų120.682%0.81866%0.66SS**  trans-59.8112.5177.7-168.3-0.4000110.2N150D148-N150 PolarHBondContact O-N 3.2Å
149H66.3Low59.6Low131 Ų131119.6 Ų119.661%0.60665%0.651SS**  trans-85.594.9-178.6-82.7-0.4000109.1C147 Y151C147-H149 PolarHBondContact O-N 3.48Å; C147-H149 VanDerWaalsContact O-N 3.09Å; C147-H149 PolarHBondContact O-ND1 3Å; H149-Y151 HydrophobicContact CB-CD2 3.69Å; H149-Y151 HydrophobicContact CB-CE2 3.72Å; H149-Y151 AromaticContact CD2-CE2 3.84Å; H149-Y151 PolarHBondContact O-N 2.97Å
150N61.5Low62.3Low125 Ų125119.7 Ų119.767%0.66865%0.645SS**  trans-66.272.3174.2-170.3-19.1000111.7D148 T152D148-N150 PolarHBondContact O-N 3.2Å; N150-T152 PolarHBondContact O-N 3.48Å; N150-T152 VanDerWaalsContact O-N 3.14Å; N150-T152 WeakPolarHBondContact OD1-CB 3.48Å; N150-T152 WeakPolarHBondContact OD1-CG2 3.26Å; N150-T152 PolarHBondContact OD1-N 2.8Å; N150-T152 PolarHBondContact OD1-OG1 3.1Å
151Y60.3Low64.7Low184 Ų184120.1 Ų120.172%0.72264%0.635SS**  trans-81.651.7169.4-78-68000110.7H149H149-Y151 HydrophobicContact CB-CD2 3.69Å; H149-Y151 HydrophobicContact CB-CE2 3.72Å; H149-Y151 AromaticContact CD2-CE2 3.84Å; H149-Y151 PolarHBondContact O-N 2.97Å
152T62.8Low67.5Low78 Ų78119.1 Ų119.148%0.47963%0.625SS.*  trans-73.5154.7170.147.30000110.9N150 E154 D155N150-T152 PolarHBondContact O-N 3.48Å; N150-T152 VanDerWaalsContact O-N 3.14Å; N150-T152 WeakPolarHBondContact OD1-CB 3.48Å; N150-T152 WeakPolarHBondContact OD1-CG2 3.26Å; N150-T152 PolarHBondContact OD1-N 2.8Å; N150-T152 PolarHBondContact OD1-OG1 3.1Å; T152-E154 PolarHBondContact O-N 2.96Å; T152-D155 PolarHBondContact O-N 3.13Å
153V60.2Low70Confident110 Ų110118 Ų11867%0.66761%0.61SS**Hα-helixtrans-53.2-27.1-163.8177.50000114.1D155 T156 V157V153-D155 VanDerWaalsContact C-N 3.34Å; V153-D155 PolarHBondContact O-N 3.38Å; V153-T156 WeakPolarHBondContact O-CB 3.37Å; V153-T156 PolarHBondContact O-N 3.02Å; V153-T156 VanDerWaalsContact O-N 3.11Å; V153-T156 PolarHBondContact O-OG1 3.07Å; V153-V157 PolarHBondContact O-N 3.5Å
154E62.1Low72.4Confident140 Ų140116.9 Ų116.965%0.65460%0.603SS**Hα-helixtrans-57.4-38.1-177.5-60.9179.3-17900113.8T152 T156 V157 Q158T152-E154 PolarHBondContact O-N 2.96Å; E154-T156 VanDerWaalsContact C-N 3.32Å; E154-T156 PolarHBondContact O-N 3.18Å; E154-V157 PolarHBondContact O-N 2.91Å; E154-Q158 WeakPolarHBondContact O-CG 3.11Å; E154-Q158 PolarHBondContact O-N 3.06Å
155D73.1Confident75.1Confident81 Ų81115.2 Ų115.243%0.43358%0.582SS.*Hα-helixtrans-64.5-38.8177.7-171.247.3000111T152 V153 V157 Q158 Q159T152-D155 PolarHBondContact O-N 3.13Å; V153-D155 VanDerWaalsContact C-N 3.34Å; V153-D155 PolarHBondContact O-N 3.38Å; D155-V157 VanDerWaalsContact C-N 3.26Å; D155-V157 PolarHBondContact O-N 3.03Å; D155-Q158 PolarHBondContact O-N 3.47Å; D155-Q159 WeakPolarHBondContact O-CB 3.49Å; D155-Q159 PolarHBondContact O-N 3.02Å
156T82.1Confident77.4Confident59 Ų59113.3 Ų113.336%0.36257%0.572SS.*Hα-helixtrans-63.9-32.317780.70000112.4V153 E154 K160V153-T156 WeakPolarHBondContact O-CB 3.37Å; V153-T156 PolarHBondContact O-N 3.02Å; V153-T156 VanDerWaalsContact O-N 3.11Å; V153-T156 PolarHBondContact O-OG1 3.07Å; E154-T156 VanDerWaalsContact C-N 3.32Å; E154-T156 PolarHBondContact O-N 3.18Å; T156-K160 WeakPolarHBondContact O-CB 3.49Å; T156-K160 VanDerWaalsContact O-CG 3.23Å; T156-K160 WeakPolarHBondContact O-CG 3.48Å; T156-K160 PolarHBondContact O-N 3.42Å
157V87.6Confident79.2Confident84 Ų84113.3 Ų113.351%0.50956%0.56SS.*Hα-helixtrans-74.3-41.8176.7179.10000110.5V153 E154 D155 K160 K161V153-V157 PolarHBondContact O-N 3.5Å; E154-V157 PolarHBondContact O-N 2.91Å; D155-V157 VanDerWaalsContact C-N 3.26Å; D155-V157 PolarHBondContact O-N 3.03Å; V157-K160 PolarHBondContact O-N 3.32Å; V157-K161 WeakPolarHBondContact O-CB 3.18Å; V157-K161 PolarHBondContact O-N 2.97Å
158Q87.7Confident81.4Confident132 Ų132113.7 Ų113.762%0.61755%0.552SS**Hα-helixtrans-63.7-41.1174.1-68.2-174.560.200111.6E154 D155 R162E154-Q158 WeakPolarHBondContact O-CG 3.11Å; E154-Q158 PolarHBondContact O-N 3.06Å; D155-Q158 PolarHBondContact O-N 3.47Å; Q158-R162 WeakPolarHBondContact O-CB 3.4Å; Q158-R162 PolarHBondContact O-N 3.1Å
159Q87.8Confident83.5Confident114 Ų114111.1 Ų111.153%0.53354%0.535SS..Hα-helixtrans-64.2-47.5175.3-171.4-177.85.600111.9D155 K161 R162 I163D155-Q159 WeakPolarHBondContact O-CB 3.49Å; D155-Q159 PolarHBondContact O-N 3.02Å; Q159-K161 PolarHBondContact O-N 3.33Å; Q159-R162 WeakPolarHBondContact O-CA 3.12Å; Q159-R162 WeakPolarHBondContact O-CB 3.49Å; Q159-R162 PolarHBondContact O-N 2.81Å; Q159-R162 VanDerWaalsContact O-N 3.08Å; Q159-I163 HydrophobicContact CG-CD1 4.23Å; Q159-I163 WeakPolarHBondContact O-CG1 3.44Å; Q159-I163 PolarHBondContact O-N 3.32Å
160K92Very high85.1Confident145 Ų145109.2 Ų109.263%0.6353%0.529SS*.Hα-helixtrans-57.1-49175.2-78.6169.4-179.8174.20111.8T156 V157 R162 I163 E164T156-K160 WeakPolarHBondContact O-CB 3.49Å; T156-K160 VanDerWaalsContact O-CG 3.23Å; T156-K160 WeakPolarHBondContact O-CG 3.48Å; T156-K160 PolarHBondContact O-N 3.42Å; V157-K160 PolarHBondContact O-N 3.32Å; K160-R162 PolarHBondContact O-N 3.5Å; K160-I163 WeakPolarHBondContact O-CB 3.48Å; K160-I163 PolarHBondContact O-N 2.78Å; K160-I163 VanDerWaalsContact O-N 3.1Å; K160-E164 PolarHBondContact O-N 2.95Å
161K94.1Very high86.8Confident127 Ų127106.2 Ų106.255%0.55251%0.513SS*.Hα-helixtrans-61.6-30.3175.8-170.9169-172.5166.60112.7V157 Q159 Q165V157-K161 WeakPolarHBondContact O-CB 3.18Å; V157-K161 PolarHBondContact O-N 2.97Å; Q159-K161 PolarHBondContact O-N 3.33Å; K161-Q165 WeakPolarHBondContact O-CB 3.18Å; K161-Q165 VanDerWaalsContact O-CG 3.25Å; K161-Q165 WeakPolarHBondContact O-CG 3.3Å; K161-Q165 PolarHBondContact O-N 2.98Å
162R94.5Very high88.6Confident132 Ų132101.7 Ų101.750%0.49850%0.497SS..Hα-helixtrans-73.9-35.7174.3-177.255.5177.2173.31.1112.5Q158 Q159 K160 L166Q158-R162 WeakPolarHBondContact O-CB 3.4Å; Q158-R162 PolarHBondContact O-N 3.1Å; Q159-R162 WeakPolarHBondContact O-CA 3.12Å; Q159-R162 WeakPolarHBondContact O-CB 3.49Å; Q159-R162 PolarHBondContact O-N 2.81Å; Q159-R162 VanDerWaalsContact O-N 3.08Å; K160-R162 PolarHBondContact O-N 3.5Å; R162-L166 HydrophobicContact CG-CD1 4.29Å; R162-L166 VanDerWaalsContact O-CG 3.27Å; R162-L166 WeakPolarHBondContact O-CG 3.47Å; R162-L166 PolarHBondContact O-N 3.45Å; R162-L166 VanDerWaalsContact O-N 3.16Å
163I95.9Very high90.3Very high79 Ų79102.9 Ų102.941%0.40550%0.5SS..Hα-helixtrans-64.8-53.3174.7-68.2162.4000109.7Q159 K160 Q165 L166 E167Q159-I163 HydrophobicContact CG-CD1 4.23Å; Q159-I163 WeakPolarHBondContact O-CG1 3.44Å; Q159-I163 PolarHBondContact O-N 3.32Å; K160-I163 WeakPolarHBondContact O-CB 3.48Å; K160-I163 PolarHBondContact O-N 2.78Å; K160-I163 VanDerWaalsContact O-N 3.1Å; I163-Q165 VanDerWaalsContact C-N 3.3Å; I163-Q165 PolarHBondContact O-N 3.32Å; I163-L166 WeakPolarHBondContact O-CA 3.25Å; I163-L166 WeakPolarHBondContact O-CB 3.21Å; I163-L166 PolarHBondContact O-N 2.79Å; I163-E167 HydrophobicContact CG2-CG 4.33Å; I163-E167 WeakPolarHBondContact O-CG 3.36Å; I163-E167 PolarHBondContact O-N 3.38Å
164E97.1Very high92.1Very high127 Ų127104.7 Ų104.759%0.59350%0.495SS*.Hα-helixtrans-52.5-46177.2-178.8-170.7-161.200112K160 L166 E167 E168K160-E164 PolarHBondContact O-N 2.95Å; E164-L166 VanDerWaalsContact C-N 3.32Å; E164-L166 PolarHBondContact O-N 3.07Å; E164-E167 PolarHBondContact O-N 3.3Å; E164-E168 WeakPolarHBondContact O-CB 3.34Å; E164-E168 PolarHBondContact O-N 3.21Å
165Q97.8Very high93.8Very high91 Ų91104.3 Ų104.343%0.42549%0.491SS..Hα-helixtrans-60.9-37.4174.7-781777.100113.4K161 I163 Q169K161-Q165 WeakPolarHBondContact O-CB 3.18Å; K161-Q165 VanDerWaalsContact O-CG 3.25Å; K161-Q165 WeakPolarHBondContact O-CG 3.3Å; K161-Q165 PolarHBondContact O-N 2.98Å; I163-Q165 VanDerWaalsContact C-N 3.3Å; I163-Q165 PolarHBondContact O-N 3.32Å; Q165-Q169 VanDerWaalsContact O-CG 3.27Å; Q165-Q169 WeakPolarHBondContact O-CG 3.27Å; Q165-Q169 PolarHBondContact O-N 3.12Å; Q165-Q169 VanDerWaalsContact O-N 3.14Å
166L97.3Very high95Very high82 Ų82107.1 Ų107.143%0.42950%0.499SS..Hα-helixtrans-73.2-38.4178.8-72.4168.6000111.4R162 I163 E164 Q169 L170R162-L166 HydrophobicContact CG-CD1 4.29Å; R162-L166 VanDerWaalsContact O-CG 3.27Å; R162-L166 WeakPolarHBondContact O-CG 3.47Å; R162-L166 PolarHBondContact O-N 3.45Å; R162-L166 VanDerWaalsContact O-N 3.16Å; I163-L166 WeakPolarHBondContact O-CA 3.25Å; I163-L166 WeakPolarHBondContact O-CB 3.21Å; I163-L166 PolarHBondContact O-N 2.79Å; E164-L166 VanDerWaalsContact C-N 3.32Å; E164-L166 PolarHBondContact O-N 3.07Å; L166-Q169 PolarHBondContact O-N 2.83Å; L166-L170 WeakPolarHBondContact O-CB 3.39Å; L166-L170 VanDerWaalsContact O-CG 3.31Å; L166-L170 WeakPolarHBondContact O-CG 3.48Å; L166-L170 PolarHBondContact O-N 2.86Å
167E97.7Very high95.7Very high117 Ų117109.9 Ų109.955%0.54751%0.512SS..Hα-helixtrans-62.5-45.6174-68174.5145.800111.2I163 E164 Q169 L170 D171I163-E167 HydrophobicContact CG2-CG 4.33Å; I163-E167 WeakPolarHBondContact O-CG 3.36Å; I163-E167 PolarHBondContact O-N 3.38Å; E164-E167 PolarHBondContact O-N 3.3Å; E167-Q169 VanDerWaalsContact C-N 3.32Å; E167-Q169 PolarHBondContact O-N 3.38Å; E167-L170 WeakPolarHBondContact O-CB 3.4Å; E167-L170 PolarHBondContact O-N 3.48Å; E167-D171 PolarHBondContact O-N 3.43Å
168E98.4Very high96.2Very high96 Ų96113.2 Ų113.245%0.44952%0.519SS..Hα-helixtrans-62.2-37.7176.6-162-126.5-163.100112.2E164 K172E164-E168 WeakPolarHBondContact O-CB 3.34Å; E164-E168 PolarHBondContact O-N 3.21Å; E168-K172 WeakPolarHBondContact O-CB 3.49Å; E168-K172 VanDerWaalsContact O-CG 3.27Å; E168-K172 WeakPolarHBondContact O-CG 3.31Å; E168-K172 PolarHBondContact O-N 3.05Å; E168-K172 WeakPolarHBondContact OE1-CE 3.46Å; E168-K172 IonicContact OE1-NZ 2.61Å; E168-K172 PolarHBondContact OE1-NZ 3.16Å; E168-K172 VanDerWaalsContact OE2-CE 3.3Å; E168-K172 WeakPolarHBondContact OE2-CE 3.24Å; E168-K172 IonicContact OE2-NZ 2.66Å; E168-K172 PolarHBondContact OE2-NZ 2.91Å
169Q98Very high96.7Very high99 Ų99111.4 Ų111.446%0.46352%0.517SS..Hα-helixtrans-69.4-41.3172.5-69.6-57.5-5600112.8Q165 L166 E167 D171 K172 L173Q165-Q169 VanDerWaalsContact O-CG 3.27Å; Q165-Q169 WeakPolarHBondContact O-CG 3.27Å; Q165-Q169 PolarHBondContact O-N 3.12Å; Q165-Q169 VanDerWaalsContact O-N 3.14Å; L166-Q169 PolarHBondContact O-N 2.83Å; E167-Q169 VanDerWaalsContact C-N 3.32Å; E167-Q169 PolarHBondContact O-N 3.38Å; Q169-D171 VanDerWaalsContact C-N 3.29Å; Q169-D171 PolarHBondContact O-N 2.89Å; Q169-K172 PolarHBondContact O-N 2.86Å; Q169-L173 WeakPolarHBondContact O-CB 3.23Å; Q169-L173 VanDerWaalsContact O-CG 3.28Å; Q169-L173 WeakPolarHBondContact O-CG 3.48Å; Q169-L173 PolarHBondContact O-N 3.27Å
170L98.3Very high97.2Very high92 Ų92110.1 Ų110.148%0.48252%0.517SS..Hα-helixtrans-59.4-41.9174.7-76.3171.8000110.9L166 E167 L173 R174L166-L170 WeakPolarHBondContact O-CB 3.39Å; L166-L170 VanDerWaalsContact O-CG 3.31Å; L166-L170 WeakPolarHBondContact O-CG 3.48Å; L166-L170 PolarHBondContact O-N 2.86Å; E167-L170 WeakPolarHBondContact O-CB 3.4Å; E167-L170 PolarHBondContact O-N 3.48Å; L170-L173 PolarHBondContact O-N 2.98Å; L170-R174 WeakPolarHBondContact O-CB 3.42Å; L170-R174 WeakPolarHBondContact O-CD 3.28Å; L170-R174 WeakPolarHBondContact O-CG 3.26Å; L170-R174 PolarHBondContact O-N 3Å
171D98.3Very high97.5Very high61 Ų61108 Ų10833%0.32651%0.509SS..Hα-helixtrans-72.8-36.9178.6-109.137000113.2E167 Q169 L173 R174 K175E167-D171 PolarHBondContact O-N 3.43Å; Q169-D171 VanDerWaalsContact C-N 3.29Å; Q169-D171 PolarHBondContact O-N 2.89Å; D171-L173 VanDerWaalsContact C-N 3.29Å; D171-L173 PolarHBondContact O-N 3.37Å; D171-R174 PolarHBondContact O-N 2.87Å; D171-R174 WeakPolarHBondContact OD1-CD 3.41Å; D171-R174 IonicContact OD1-CZ 3.82Å; D171-R174 IonicContact OD1-NE 2.6Å; D171-R174 IonicContact OD1-NH1 2.68Å; D171-R174 PolarHBondContact OD1-NH1 3.14Å; D171-K175 WeakPolarHBondContact O-CB 3.28Å; D171-K175 WeakPolarHBondContact O-CD 3.4Å; D171-K175 WeakPolarHBondContact O-CG 3.28Å; D171-K175 PolarHBondContact O-N 3.33Å; D171-K175 IonicContact OD2-NZ 3.76Å
172K98.1Very high97.6Very high89 Ų89107 Ų10739%0.38751%0.507SS..Hα-helixtrans-59-40.2167.9-77.9169176.7172.80111.7E168 Q169 K176E168-K172 WeakPolarHBondContact O-CB 3.49Å; E168-K172 VanDerWaalsContact O-CG 3.27Å; E168-K172 WeakPolarHBondContact O-CG 3.31Å; E168-K172 PolarHBondContact O-N 3.05Å; E168-K172 WeakPolarHBondContact OE1-CE 3.46Å; E168-K172 IonicContact OE1-NZ 2.61Å; E168-K172 PolarHBondContact OE1-NZ 3.16Å; E168-K172 VanDerWaalsContact OE2-CE 3.3Å; E168-K172 WeakPolarHBondContact OE2-CE 3.24Å; E168-K172 IonicContact OE2-NZ 2.66Å; E168-K172 PolarHBondContact OE2-NZ 2.91Å; Q169-K172 PolarHBondContact O-N 2.86Å; K172-K176 WeakPolarHBondContact O-CG 3.41Å; K172-K176 PolarHBondContact O-N 2.88Å
173L97.5Very high97.8Very high103 Ų103107 Ų10754%0.53951%0.51SS..Hα-helixtrans-71.5-43.9176.8-72.3169.5000112.5Q169 L170 D171 K175 K176 L177Q169-L173 WeakPolarHBondContact O-CB 3.23Å; Q169-L173 VanDerWaalsContact O-CG 3.28Å; Q169-L173 WeakPolarHBondContact O-CG 3.48Å; Q169-L173 PolarHBondContact O-N 3.27Å; L170-L173 PolarHBondContact O-N 2.98Å; D171-L173 VanDerWaalsContact C-N 3.29Å; D171-L173 PolarHBondContact O-N 3.37Å; L173-K175 VanDerWaalsContact C-N 3.34Å; L173-K175 PolarHBondContact O-N 2.92Å; L173-K176 PolarHBondContact O-N 3.41Å; L173-L177 WeakPolarHBondContact O-CB 3.47Å; L173-L177 PolarHBondContact O-N 2.97Å
174R97.9Very high97.9Very high148 Ų148105.7 Ų105.756%0.55851%0.508SS*.Hα-helixtrans-57.6-44.2173.5-74.5160.3168.9174.3-2.2111.6L170 D171 L177 K178L170-R174 WeakPolarHBondContact O-CB 3.42Å; L170-R174 WeakPolarHBondContact O-CD 3.28Å; L170-R174 WeakPolarHBondContact O-CG 3.26Å; L170-R174 PolarHBondContact O-N 3Å; D171-R174 PolarHBondContact O-N 2.87Å; D171-R174 WeakPolarHBondContact OD1-CD 3.41Å; D171-R174 IonicContact OD1-CZ 3.82Å; D171-R174 IonicContact OD1-NE 2.6Å; D171-R174 IonicContact OD1-NH1 2.68Å; D171-R174 PolarHBondContact OD1-NH1 3.14Å; R174-L177 PolarHBondContact O-N 2.95Å; R174-K178 WeakPolarHBondContact O-CG 3.48Å; R174-K178 PolarHBondContact O-N 2.89Å
175K98.3Very high97.9Very high132 Ų132107 Ų10757%0.57451%0.507SS*.Hα-helixtrans-62.5-48.4175.8-72.7163.4-174.2165.20111D171 L173 L177 K178 T179D171-K175 WeakPolarHBondContact O-CB 3.28Å; D171-K175 WeakPolarHBondContact O-CD 3.4Å; D171-K175 WeakPolarHBondContact O-CG 3.28Å; D171-K175 PolarHBondContact O-N 3.33Å; D171-K175 IonicContact OD2-NZ 3.76Å; L173-K175 VanDerWaalsContact C-N 3.34Å; L173-K175 PolarHBondContact O-N 2.92Å; K175-L177 PolarHBondContact O-N 3.23Å; K175-K178 PolarHBondContact O-N 3.41Å; K175-T179 PolarHBondContact O-N 3.37Å; K175-T179 VanDerWaalsContact O-N 3.11Å; K175-T179 PolarHBondContact O-OG1 3.39Å
176K97.9Very high97.8Very high140 Ų140109.8 Ų109.861%0.60951%0.514SS*.Hα-helixtrans-57.9-44.9174.3-76.2174.8179.5-179.70112.6K172 L173 T179 V180K172-K176 WeakPolarHBondContact O-CG 3.41Å; K172-K176 PolarHBondContact O-N 2.88Å; L173-K176 PolarHBondContact O-N 3.41Å; K176-T179 PolarHBondContact O-N 2.68Å; K176-V180 WeakPolarHBondContact O-CG2 3.34Å; K176-V180 PolarHBondContact O-N 3.47Å
177L98.1Very high97.8Very high118 Ų118110.2 Ų110.262%0.61851%0.513SS*.Hα-helixtrans-60.4-47178.718062000111.6L173 R174 K175 T179 V180 Q181L173-L177 WeakPolarHBondContact O-CB 3.47Å; L173-L177 PolarHBondContact O-N 2.97Å; R174-L177 PolarHBondContact O-N 2.95Å; K175-L177 PolarHBondContact O-N 3.23Å; L177-T179 VanDerWaalsContact C-N 3.35Å; L177-T179 PolarHBondContact O-N 2.86Å; L177-V180 PolarHBondContact O-N 3.28Å; L177-Q181 VanDerWaalsContact O-CB 3.27Å; L177-Q181 WeakPolarHBondContact O-CB 3.22Å; L177-Q181 PolarHBondContact O-N 3.39Å
178K98.3Very high97.8Very high153 Ų153109.4 Ų109.467%0.66551%0.51SS*.Hα-helixtrans-57.8-45175.4-74.5-179177.7-176.90111.8R174 K175 Q181 Q182R174-K178 WeakPolarHBondContact O-CG 3.48Å; R174-K178 PolarHBondContact O-N 2.89Å; K175-K178 PolarHBondContact O-N 3.41Å; K178-Q181 PolarHBondContact O-N 3.41Å; K178-Q182 WeakPolarHBondContact O-CB 3.45Å; K178-Q182 PolarHBondContact O-N 3.01Å
179T97.8Very high97.7Very high95 Ų95113.5 Ų113.558%0.58352%0.521SS*.Hα-helixtrans-63.4-45177.9-56.40000112.5K175 K176 L177 Q182 K183K175-T179 PolarHBondContact O-N 3.37Å; K175-T179 VanDerWaalsContact O-N 3.11Å; K175-T179 PolarHBondContact O-OG1 3.39Å; K176-T179 PolarHBondContact O-N 2.68Å; L177-T179 VanDerWaalsContact C-N 3.35Å; L177-T179 PolarHBondContact O-N 2.86Å; T179-Q182 PolarHBondContact O-N 2.99Å; T179-K183 PolarHBondContact O-N 3.19Å
180V97.5Very high97.6Very high87 Ų87113.2 Ų113.253%0.52752%0.52SS..Hα-helixtrans-64.7-46.4177.4172.10000110.9K176 L177 Q182 K183 C184K176-V180 WeakPolarHBondContact O-CG2 3.34Å; K176-V180 PolarHBondContact O-N 3.47Å; L177-V180 PolarHBondContact O-N 3.28Å; V180-Q182 VanDerWaalsContact C-N 3.31Å; V180-Q182 PolarHBondContact O-N 3.01Å; V180-K183 WeakPolarHBondContact O-CA 3.33Å; V180-K183 WeakPolarHBondContact O-CB 3.42Å; V180-K183 PolarHBondContact O-N 3.29Å; V180-C184 PolarHBondContact O-N 3.26Å; V180-C184 PolarHBondContact O-SG 3.27Å; V180-C184 VanDerWaalsContact O-SG 3.38Å
181Q97.9Very high97.5Very high100 Ų100114.5 Ų114.547%0.46753%0.526SS..Hα-helixtrans-61-38.6177.4-168.7-176.635.900112L177 K178 C184 R185L177-Q181 VanDerWaalsContact O-CB 3.27Å; L177-Q181 WeakPolarHBondContact O-CB 3.22Å; L177-Q181 PolarHBondContact O-N 3.39Å; K178-Q181 PolarHBondContact O-N 3.41Å; Q181-C184 PolarHBondContact O-N 3.43Å; Q181-R185 WeakPolarHBondContact O-CG 3.48Å; Q181-R185 PolarHBondContact O-N 2.84Å
182Q97.7Very high97.4Very high106 Ų106119.2 Ų119.250%0.49554%0.544SS..Hα-helixtrans-66.7-37.2173.7-160.5-168.628.800111.8K178 T179 V180 R186K178-Q182 WeakPolarHBondContact O-CB 3.45Å; K178-Q182 PolarHBondContact O-N 3.01Å; T179-Q182 PolarHBondContact O-N 2.99Å; V180-Q182 VanDerWaalsContact C-N 3.31Å; V180-Q182 PolarHBondContact O-N 3.01Å; Q182-R186 WeakPolarHBondContact O-CG 3.41Å; Q182-R186 PolarHBondContact O-N 3.28Å
183K97.9Very high97.2Very high132 Ų132122.4 Ų122.457%0.57455%0.554SS**Hα-helixtrans-63.7-47.6174.4-172-178.7174.6178.90111.3T179 V180 R185 R186 Q187T179-K183 PolarHBondContact O-N 3.19Å; V180-K183 WeakPolarHBondContact O-CA 3.33Å; V180-K183 WeakPolarHBondContact O-CB 3.42Å; V180-K183 PolarHBondContact O-N 3.29Å; K183-R185 PolarHBondContact O-N 3.11Å; K183-R186 WeakPolarHBondContact O-CB 3.21Å; K183-R186 PolarHBondContact O-N 3.35Å; K183-R186 VanDerWaalsContact O-N 3.1Å; K183-Q187 WeakPolarHBondContact O-CG 3.2Å; K183-Q187 PolarHBondContact O-N 3.03Å
184C97.6Very high97.1Very high52 Ų52124.1 Ų124.135%0.35156%0.557SS.*Hα-helixtrans-55.4-51.5174.6-64.70000111.4V180 Q181 R186 Q187 E188V180-C184 PolarHBondContact O-N 3.26Å; V180-C184 PolarHBondContact O-SG 3.27Å; V180-C184 VanDerWaalsContact O-SG 3.38Å; Q181-C184 PolarHBondContact O-N 3.43Å; C184-R186 PolarHBondContact O-N 2.8Å; C184-Q187 PolarHBondContact O-N 3.44Å; C184-E188 WeakPolarHBondContact O-CG 3.27Å; C184-E188 PolarHBondContact O-N 3.44Å
185R97.5Very high96.9Very high153 Ų153123.1 Ų123.158%0.57756%0.557SS**Hα-helixtrans-57.7-31.5176.2-74.1178.9173.6-163.1-1.3113.9Q181 K183 R189Q181-R185 WeakPolarHBondContact O-CG 3.48Å; Q181-R185 PolarHBondContact O-N 2.84Å; K183-R185 PolarHBondContact O-N 3.11Å; R185-R189 WeakPolarHBondContact O-CD 3.5Å; R185-R189 VanDerWaalsContact O-CG 3.26Å; R185-R189 WeakPolarHBondContact O-CG 3.31Å; R185-R189 PolarHBondContact O-N 3.41Å
186R96.9Very high96.7Very high151 Ų151119.3 Ų119.357%0.5755%0.55SS*.Hα-helixtrans-72.6-42.8173.4-71.3175.5-167.6-156.47.4111.6Q182 K183 C184 R189 Q190Q182-R186 WeakPolarHBondContact O-CG 3.41Å; Q182-R186 PolarHBondContact O-N 3.28Å; K183-R186 WeakPolarHBondContact O-CB 3.21Å; K183-R186 PolarHBondContact O-N 3.35Å; K183-R186 VanDerWaalsContact O-N 3.1Å; C184-R186 PolarHBondContact O-N 2.8Å; R186-R189 PolarHBondContact O-N 3.17Å; R186-Q190 PolarHBondContact O-N 3.06Å; R186-Q190 VanDerWaalsContact O-N 3.15Å
187Q96.9Very high96.4Very high90 Ų90116.9 Ų116.942%0.42154%0.542SS..Hα-helixtrans-67.5-41.6178.4-67.8178.8-81.200111.7K183 C184 R189 Q190 L191K183-Q187 WeakPolarHBondContact O-CG 3.2Å; K183-Q187 PolarHBondContact O-N 3.03Å; C184-Q187 PolarHBondContact O-N 3.44Å; Q187-R189 VanDerWaalsContact C-N 3.29Å; Q187-R189 PolarHBondContact O-N 2.77Å; Q187-Q190 WeakPolarHBondContact O-CA 3.39Å; Q187-Q190 WeakPolarHBondContact O-CB 3.32Å; Q187-Q190 PolarHBondContact O-N 3.04Å; Q187-L191 WeakPolarHBondContact O-CG 3.4Å; Q187-L191 PolarHBondContact O-N 3.48Å
188E96.4Very high95.9Very high101 Ų101112.3 Ų112.347%0.47252%0.524SS..Hα-helixtrans-55.5-41.6171.1-71.6159.3-152.400112.1C184 Q190 L191 K192C184-E188 WeakPolarHBondContact O-CG 3.27Å; C184-E188 PolarHBondContact O-N 3.44Å; E188-Q190 VanDerWaalsContact C-N 3.28Å; E188-Q190 PolarHBondContact O-N 3.19Å; E188-L191 PolarHBondContact O-N 3.07Å; E188-K192 WeakPolarHBondContact O-CB 3.21Å; E188-K192 WeakPolarHBondContact O-CG 3.47Å; E188-K192 PolarHBondContact O-N 3.25Å
189R96.3Very high95.3Very high182 Ų182108.3 Ų108.369%0.68751%0.508SS*.Hα-helixtrans-70.7-17.9174.8-72.3173.1178.3-161.6-1.4113.8R185 R186 Q187 R193R185-R189 WeakPolarHBondContact O-CD 3.5Å; R185-R189 VanDerWaalsContact O-CG 3.26Å; R185-R189 WeakPolarHBondContact O-CG 3.31Å; R185-R189 PolarHBondContact O-N 3.41Å; R186-R189 PolarHBondContact O-N 3.17Å; Q187-R189 VanDerWaalsContact C-N 3.29Å; Q187-R189 PolarHBondContact O-N 2.77Å; R189-R193 PolarHBondContact O-NE 3.35Å
190Q96.3Very high94.5Very high93 Ų93110.2 Ų110.244%0.43551%0.508SS..Hα-helixtrans-82.1-48.1168.1-71.3173.5-59.800110.1R186 Q187 E188 K192 R193 F194R186-Q190 PolarHBondContact O-N 3.06Å; R186-Q190 VanDerWaalsContact O-N 3.15Å; Q187-Q190 WeakPolarHBondContact O-CA 3.39Å; Q187-Q190 WeakPolarHBondContact O-CB 3.32Å; Q187-Q190 PolarHBondContact O-N 3.04Å; E188-Q190 VanDerWaalsContact C-N 3.28Å; E188-Q190 PolarHBondContact O-N 3.19Å; Q190-K192 VanDerWaalsContact C-N 3.33Å; Q190-K192 PolarHBondContact O-N 3.17Å; Q190-R193 WeakPolarHBondContact O-CB 3.27Å; Q190-R193 PolarHBondContact O-N 2.85Å; Q190-F194 HydrophobicContact CB-CD2 4.42Å; Q190-F194 HydrophobicContact CB-CE2 4.22Å; Q190-F194 VanDerWaalsContact O-CD2 3.22Å; Q190-F194 WeakPolarHBondContact O-CD2 3.27Å; Q190-F194 PolarHBondContact O-N 2.89Å
191L95.8Very high93.6Very high118 Ų118112 Ų11262%0.61851%0.511SS*.Hα-helixtrans-57.5-42.3177.2-68.1173.1000112.4Q187 E188 R193 F194 K195Q187-L191 WeakPolarHBondContact O-CG 3.4Å; Q187-L191 PolarHBondContact O-N 3.48Å; E188-L191 PolarHBondContact O-N 3.07Å; L191-R193 VanDerWaalsContact C-N 3.32Å; L191-R193 PolarHBondContact O-N 3.42Å; L191-F194 PolarHBondContact O-N 3.06Å; L191-K195 VanDerWaalsContact O-CB 3.31Å; L191-K195 WeakPolarHBondContact O-CB 3.45Å; L191-K195 PolarHBondContact O-N 3.44Å
192K96.1Very high92.5Very high160 Ų160114.9 Ų114.970%0.69652%0.517SS*.Hα-helixtrans-61.3-36.7174-75-175.3177.5-170.10112.9E188 Q190 A196E188-K192 WeakPolarHBondContact O-CB 3.21Å; E188-K192 WeakPolarHBondContact O-CG 3.47Å; E188-K192 PolarHBondContact O-N 3.25Å; Q190-K192 VanDerWaalsContact C-N 3.33Å; Q190-K192 PolarHBondContact O-N 3.17Å; K192-A196 WeakPolarHBondContact O-CB 3.43Å; K192-A196 PolarHBondContact O-N 2.95Å
193R95.3Very high91.4Very high157 Ų157117.4 Ų117.459%0.59253%0.531SS*.Hα-helixtrans-70.8-45.2175.6-77.7-178.1-73.9166.1-2.4111.9R189 Q190 L191 K195 A196 I197R189-R193 PolarHBondContact O-NE 3.35Å; Q190-R193 WeakPolarHBondContact O-CB 3.27Å; Q190-R193 PolarHBondContact O-N 2.85Å; L191-R193 VanDerWaalsContact C-N 3.32Å; L191-R193 PolarHBondContact O-N 3.42Å; R193-K195 VanDerWaalsContact C-N 3.33Å; R193-K195 PolarHBondContact O-N 3.3Å; R193-A196 PolarHBondContact O-N 2.78Å; R193-I197 VanDerWaalsContact O-CG1 3.32Å; R193-I197 WeakPolarHBondContact O-CG1 3.3Å; R193-I197 PolarHBondContact O-N 2.89Å
194F94.9Very high89.9Confident138 Ų138116.3 Ų116.361%0.60553%0.531SS*.Hα-helixtrans-62.4-38.9174.7-70.2-60000112.3Q190 L191 I197 G198Q190-F194 HydrophobicContact CB-CD2 4.42Å; Q190-F194 HydrophobicContact CB-CE2 4.22Å; Q190-F194 VanDerWaalsContact O-CD2 3.22Å; Q190-F194 WeakPolarHBondContact O-CD2 3.27Å; Q190-F194 PolarHBondContact O-N 2.89Å; L191-F194 PolarHBondContact O-N 3.06Å; F194-I197 PolarHBondContact O-N 3.42Å; F194-G198 PolarHBondContact O-N 3.16Å
195K93.6Very high88.3Confident127 Ų127123 Ų12355%0.55255%0.549SS*.Hα-helixtrans-62.6-46.4174.5-169.1175.1-175.3-81.10111.6L191 R193 I197 G198 E199L191-K195 VanDerWaalsContact O-CB 3.31Å; L191-K195 WeakPolarHBondContact O-CB 3.45Å; L191-K195 PolarHBondContact O-N 3.44Å; R193-K195 VanDerWaalsContact C-N 3.33Å; R193-K195 PolarHBondContact O-N 3.3Å; K195-I197 PolarHBondContact O-N 2.91Å; K195-G198 CarbonylContact O-C 3.38Å; K195-G198 PolarHBondContact O-N 3.39Å; K195-E199 WeakPolarHBondContact CE-OE1 3.44Å; K195-E199 IonicContact NZ-OE1 3.81Å; K195-E199 PolarHBondContact NZ-OE1 2.9Å; K195-E199 IonicContact NZ-OE2 2.68Å; K195-E199 WeakPolarHBondContact O-CB 3.11Å; K195-E199 VanDerWaalsContact O-CG 3.28Å; K195-E199 WeakPolarHBondContact O-CG 3.42Å; K195-E199 PolarHBondContact O-N 3.26Å
196A93.3Very high86.4Confident52 Ų52119.8 Ų119.843%0.4354%0.544SS..Hα-helixtrans-61.2-40.3176.300000112.8K192 R193 E199 F200K192-A196 WeakPolarHBondContact O-CB 3.43Å; K192-A196 PolarHBondContact O-N 2.95Å; R193-A196 PolarHBondContact O-N 2.78Å; A196-E199 PolarHBondContact O-N 2.91Å; A196-F200 PolarHBondContact O-N 3.34Å
197I91.5Very high84.6Confident89 Ų89118.9 Ų118.946%0.45656%0.557SS.*Hα-helixtrans-62.8-45.5173.7-67.2162.6000110.6R193 F194 K195 E199 F200 Q201R193-I197 VanDerWaalsContact O-CG1 3.32Å; R193-I197 WeakPolarHBondContact O-CG1 3.3Å; R193-I197 PolarHBondContact O-N 2.89Å; F194-I197 PolarHBondContact O-N 3.42Å; K195-I197 PolarHBondContact O-N 2.91Å; I197-E199 PolarHBondContact O-N 2.94Å; I197-F200 PolarHBondContact O-N 3.14Å; I197-Q201 WeakPolarHBondContact O-CB 3.36Å; I197-Q201 WeakPolarHBondContact O-CG 3.48Å; I197-Q201 PolarHBondContact O-N 2.66Å
198G88.1Confident82.5Confident22 Ų22118.4 Ų118.423%0.22757%0.569CS.*Hα-helixtrans-71.3-10.4175.300000114.7F194 K195 R202F194-G198 PolarHBondContact O-N 3.16Å; K195-G198 CarbonylContact O-C 3.38Å; K195-G198 PolarHBondContact O-N 3.39Å; G198-R202 WeakPolarHBondContact O-CG 3.49Å; G198-R202 PolarHBondContact O-NE 2.92Å; G198-R202 PolarHBondContact O-NH2 3.08Å
199E86.2Confident80.3Confident69 Ų69118.6 Ų118.632%0.32257%0.572SS.*Hα-helixtrans-88.3-45.5170.8-77.5166.4164.700110.2K195 A196 I197 Q201 R202 M203K195-E199 WeakPolarHBondContact CE-OE1 3.44Å; K195-E199 IonicContact NZ-OE1 3.81Å; K195-E199 PolarHBondContact NZ-OE1 2.9Å; K195-E199 IonicContact NZ-OE2 2.68Å; K195-E199 WeakPolarHBondContact O-CB 3.11Å; K195-E199 VanDerWaalsContact O-CG 3.28Å; K195-E199 WeakPolarHBondContact O-CG 3.42Å; K195-E199 PolarHBondContact O-N 3.26Å; A196-E199 PolarHBondContact O-N 2.91Å; I197-E199 PolarHBondContact O-N 2.94Å; E199-Q201 VanDerWaalsContact C-N 3.35Å; E199-Q201 PolarHBondContact O-N 3.38Å; E199-R202 CarbonylContact O-C 3.43Å; E199-R202 WeakPolarHBondContact O-CA 3.39Å; E199-R202 PolarHBondContact O-N 3.34Å; E199-R202 IonicContact OE1-NH2 2.63Å; E199-M203 PolarHBondContact O-N 2.8Å
200F80.1Confident78.1Confident136 Ų136113.3 Ų113.360%0.59657%0.574SS**Hα-helixtrans-58-43.8171.3-175-107.5000112.4A196 I197 R202 M203 N204A196-F200 PolarHBondContact O-N 3.34Å; I197-F200 PolarHBondContact O-N 3.14Å; F200-R202 PolarHBondContact O-N 2.61Å; F200-M203 PolarHBondContact O-N 2.94Å; F200-N204 VanDerWaalsContact CE1-ND2 3.26Å; F200-N204 WeakPolarHBondContact CE1-ND2 3.49Å; F200-N204 WeakPolarHBondContact CZ-ND2 3.25Å; F200-N204 WeakPolarHBondContact O-CB 3.33Å; F200-N204 PolarHBondContact O-N 3.02Å
201Q78.4Confident76.3Confident125 Ų125114.9 Ų114.958%0.58458%0.582SS**Hα-helixtrans-64.6-23.3174-73.6176.6-200114I197 E199 R205I197-Q201 WeakPolarHBondContact O-CB 3.36Å; I197-Q201 WeakPolarHBondContact O-CG 3.48Å; I197-Q201 PolarHBondContact O-N 2.66Å; E199-Q201 VanDerWaalsContact C-N 3.35Å; E199-Q201 PolarHBondContact O-N 3.38Å; Q201-R205 PolarHBondContact O-N 3.1Å
202R76.7Confident74.6Confident160 Ų160112.8 Ų112.860%0.60459%0.588SS**Hα-helixtrans-87.6-32.3174.6-81-177.9-69.7149.52.4112.6G198 E199 F200 R205G198-R202 WeakPolarHBondContact O-CG 3.49Å; G198-R202 PolarHBondContact O-NE 2.92Å; G198-R202 PolarHBondContact O-NH2 3.08Å; E199-R202 CarbonylContact O-C 3.43Å; E199-R202 WeakPolarHBondContact O-CA 3.39Å; E199-R202 PolarHBondContact O-N 3.34Å; E199-R202 IonicContact OE1-NH2 2.63Å; F200-R202 PolarHBondContact O-N 2.61Å; R202-R205 PolarHBondContact O-N 3.47Å
203M73.7Confident73.3Confident159 Ų159112.9 Ų112.978%0.78359%0.585SS**Hα-helixtrans-70.7-33.9171.9-69.8179.766.400112.2E199 F200 R205E199-M203 PolarHBondContact O-N 2.8Å; F200-M203 PolarHBondContact O-N 2.94Å; M203-R205 VanDerWaalsContact C-N 3.3Å
204N65.6Low72.3Confident108 Ų108111.2 Ų111.258%0.57859%0.592SS**SBendtrans-82.3-4.8173.6-67.6-2.8000113.6F200 D206F200-N204 VanDerWaalsContact CE1-ND2 3.26Å; F200-N204 WeakPolarHBondContact CE1-ND2 3.49Å; F200-N204 WeakPolarHBondContact CZ-ND2 3.25Å; F200-N204 WeakPolarHBondContact O-CB 3.33Å; F200-N204 PolarHBondContact O-N 3.02Å; N204-D206 PolarHBondContact O-N 3.28Å
205R65.1Low71.5Confident192 Ų192112.7 Ų112.773%0.72561%0.605SS**SBendtrans-85.988162.3-93.1-173.8169.3-102.51.6107.6Q201 R202 M203 P207Q201-R205 PolarHBondContact O-N 3.1Å; R202-R205 PolarHBondContact O-N 3.47Å; M203-R205 VanDerWaalsContact C-N 3.3Å; R205-P207 WeakPolarHBondContact O-CD 3.47Å
206D57.2Low70.9Confident87 Ų87110.1 Ų110.147%0.46560%0.597SS.*  trans-52.1123.8169.8-169.9-27.3000109.7N204 A208 L209N204-D206 PolarHBondContact O-N 3.28Å; D206-A208 PolarHBondContact O-N 3.22Å; D206-A208 VanDerWaalsContact O-N 3.13Å; D206-A208 WeakPolarHBondContact OD1-CB 3.37Å; D206-A208 PolarHBondContact OD1-N 2.99Å; D206-L209 HydrophobicContact CB-CB 4.4Å; D206-L209 HydrophobicContact CB-CD1 4.3Å; D206-L209 HydrophobicContact CB-CG 4.5Å; D206-L209 PolarHBondContact O-N 3.04Å
207P58Low70.4Confident131 Ų131111.7 Ų111.785%0.85160%0.603SS**THydrogen-bonded Turntrans-56.9-22.6176.1-25.935.7000114.3R205R205-P207 WeakPolarHBondContact O-CD 3.47Å
208A53.2Low69.8Low80 Ų80114.4 Ų114.466%0.66161%0.613SS**THydrogen-bonded Turntrans-75.1-21.3175.500000113.6D206 G210D206-A208 PolarHBondContact O-N 3.22Å; D206-A208 VanDerWaalsContact O-N 3.13Å; D206-A208 WeakPolarHBondContact OD1-CB 3.37Å; D206-A208 PolarHBondContact OD1-N 2.99Å; A208-G210 PolarHBondContact O-N 2.87Å
209L51Low69.5Low106 Ų106121.1 Ų121.156%0.55564%0.639SS**  trans-101.147.7-178.6-70.2169.4000112D206 E211 Y213D206-L209 HydrophobicContact CB-CB 4.4Å; D206-L209 HydrophobicContact CB-CD1 4.3Å; D206-L209 HydrophobicContact CB-CG 4.5Å; D206-L209 PolarHBondContact O-N 3.04Å; L209-E211 VanDerWaalsContact C-N 3.29Å; L209-Y213 HydrophobicContact CD2-CD2 4.45Å; L209-Y213 HydrophobicContact CD2-CE2 4.08Å
210G50Low69.2Low70 Ų70122.3 Ų122.372%0.72265%0.647SS**  trans-68.9-27.9166.400000112.9A208A208-G210 PolarHBondContact O-N 2.87Å
211E57.6Low69.3Low127 Ų127121.8 Ų121.859%0.59364%0.642SS**SBendtrans-83113.4173.5-65.1-170.4159.100110.8L209 Y213L209-E211 VanDerWaalsContact C-N 3.29Å; E211-Y213 HydrophobicContact CB-CD1 4.49Å; E211-Y213 HydrophobicContact CB-CE1 3.79Å; E211-Y213 HydrophobicContact CB-CE2 4.25Å; E211-Y213 PolarHBondContact O-N 3.23Å; E211-Y213 VanDerWaalsContact O-N 3.12Å; E211-Y213 VanDerWaalsContact OE2-CE1 3.25Å; E211-Y213 WeakPolarHBondContact OE2-CE1 3.23Å; E211-Y213 VanDerWaalsContact OE2-CZ 3.27Å; E211-Y213 PolarHBondContact OE2-OH 3.37Å
212G60.9Low69.4Low73 Ų73119.8 Ų119.875%0.75364%0.635SS**  trans-80.385.3174.800000111.6V214G212-V214 PolarHBondContact O-N 3.09Å
213Y67.9Low69.5Low163 Ų163115.3 Ų115.364%0.63963%0.632SS**  trans-62.4128.4178.1-56.7-61.8000112.2L209 E211L209-Y213 HydrophobicContact CD2-CD2 4.45Å; L209-Y213 HydrophobicContact CD2-CE2 4.08Å; E211-Y213 HydrophobicContact CB-CD1 4.49Å; E211-Y213 HydrophobicContact CB-CE1 3.79Å; E211-Y213 HydrophobicContact CB-CE2 4.25Å; E211-Y213 PolarHBondContact O-N 3.23Å; E211-Y213 VanDerWaalsContact O-N 3.12Å; E211-Y213 VanDerWaalsContact OE2-CE1 3.25Å; E211-Y213 WeakPolarHBondContact OE2-CE1 3.23Å; E211-Y213 VanDerWaalsContact OE2-CZ 3.27Å; E211-Y213 PolarHBondContact OE2-OH 3.37Å
214V74.3Confident69.7Low121 Ų121112.9 Ų112.973%0.73362%0.622SS**  trans-103.3121.4173.3179.50000108.4G212 L216G212-V214 PolarHBondContact O-N 3.09Å; V214-L216 HydrophobicContact CG1-CD1 4.4Å; V214-L216 PolarHBondContact O-N 2.73Å; V214-L216 VanDerWaalsContact O-N 3.1Å
215I78.5Confident70.1Confident169 Ų169114.4 Ų114.487%0.86762%0.623SS**  trans-72.6105.5175.9-57.8176.6000108.2
216L81.1Confident70.2Confident74 Ų74108.6 Ų108.639%0.38762%0.623SS.*  trans-98.4134.6-178-145.274.2000110.5V214 Q218 L220 L224V214-L216 HydrophobicContact CG1-CD1 4.4Å; V214-L216 PolarHBondContact O-N 2.73Å; V214-L216 VanDerWaalsContact O-N 3.1Å; L216-Q218 PolarHBondContact O-N 3.45Å; L216-L220 HydrophobicContact CD2-CB 3.62Å; L216-L220 HydrophobicContact CG-CB 3.91Å; L216-L220 HydrophobicContact CG-CD1 4.36Å; L216-L224 HydrophobicContact CD2-CD1 3.7Å
217P83.6Confident70.6Confident85 Ų85110.2 Ų110.255%0.55263%0.63SS**  trans-54.5134.8168.8-26.734.9000111.3Q219 L220 Y221P217-Q219 VanDerWaalsContact C-N 3.26Å; P217-Q219 PolarHBondContact O-N 3.14Å; P217-Q219 VanDerWaalsContact O-N 3.1Å; P217-L220 WeakPolarHBondContact O-CB 3.38Å; P217-L220 PolarHBondContact O-N 3.11Å; P217-Y221 PolarHBondContact O-N 3.29Å
218Q78.9Confident70.6Confident146 Ų146111.5 Ų111.568%0.68263%0.625SS**Hα-helixtrans-55.1-37.3-168-171.5167.7-3.700114L216 L220 Y221 D222L216-Q218 PolarHBondContact O-N 3.45Å; Q218-L220 PolarHBondContact O-N 3.21Å; Q218-L220 VanDerWaalsContact O-N 3.1Å; Q218-Y221 WeakPolarHBondContact O-CB 3.46Å; Q218-Y221 PolarHBondContact O-N 3.34Å; Q218-D222 PolarHBondContact O-N 3.47Å
219Q80.4Confident70.7Confident162 Ų162112.7 Ų112.776%0.75763%0.626SS**Hα-helixtrans-54-29.6174.5-58.9-65.5-31.900113.8P217P217-Q219 VanDerWaalsContact C-N 3.26Å; P217-Q219 PolarHBondContact O-N 3.14Å; P217-Q219 VanDerWaalsContact O-N 3.1Å
220L80.1Confident70.9Confident95 Ų95114.4 Ų114.450%0.49764%0.641SS.*Hα-helixtrans-88.9-27.9177.1-58.9179.9000112.4L216 P217 Q218 L224L216-L220 HydrophobicContact CD2-CB 3.62Å; L216-L220 HydrophobicContact CG-CB 3.91Å; L216-L220 HydrophobicContact CG-CD1 4.36Å; P217-L220 WeakPolarHBondContact O-CB 3.38Å; P217-L220 PolarHBondContact O-N 3.11Å; Q218-L220 PolarHBondContact O-N 3.21Å; Q218-L220 VanDerWaalsContact O-N 3.1Å; L220-L224 VanDerWaalsContact O-CG 3.31Å; L220-L224 WeakPolarHBondContact O-CG 3.16Å; L220-L224 PolarHBondContact O-N 2.96Å; L220-L224 VanDerWaalsContact O-N 3.16Å
221Y83.1Confident71Confident124 Ų124120 Ų12049%0.48665%0.648SS.*Hα-helixtrans-66-47.6174.1173.3-94.6000110.6P217 Q218 A223 L224 K225P217-Y221 PolarHBondContact O-N 3.29Å; Q218-Y221 WeakPolarHBondContact O-CB 3.46Å; Q218-Y221 PolarHBondContact O-N 3.34Å; Y221-A223 VanDerWaalsContact C-N 3.3Å; Y221-A223 PolarHBondContact O-N 3.25Å; Y221-L224 PolarHBondContact O-N 3.02Å; Y221-K225 HydrophobicContact CE1-CD 3.8Å; Y221-K225 WeakPolarHBondContact O-CB 3.39Å; Y221-K225 PolarHBondContact O-N 3Å
222D80.3Confident71.1Confident84 Ų84117 Ų11745%0.44965%0.651SS.*Hα-helixtrans-64.7-35.5179.9-62.6-39.3000111.7Q218Q218-D222 PolarHBondContact O-N 3.47Å
223A79.9Confident70.7Confident65 Ų65123.5 Ų123.554%0.53768%0.68SS.*Hα-helixtrans-67.6-35.3175.200000113.8Y221Y221-A223 VanDerWaalsContact C-N 3.3Å; Y221-A223 PolarHBondContact O-N 3.25Å
224L76.3Confident70.9Confident109 Ų109121.5 Ų121.557%0.57168%0.682SS**Hα-helixtrans-79-32.9177.3-70.9170.2000112.3L216 L220 Y221 G226 I227L216-L224 HydrophobicContact CD2-CD1 3.7Å; L220-L224 VanDerWaalsContact O-CG 3.31Å; L220-L224 WeakPolarHBondContact O-CG 3.16Å; L220-L224 PolarHBondContact O-N 2.96Å; L220-L224 VanDerWaalsContact O-N 3.16Å; Y221-L224 PolarHBondContact O-N 3.02Å; L224-G226 PolarHBondContact O-N 3.37Å; L224-I227 PolarHBondContact O-N 3.21Å
225K74.1Confident70.7Confident140 Ų140121.5 Ų121.561%0.60968%0.679SS**Hα-helixtrans-66.5-19.1-179.6-171.9171.7-178.7174.80113.9Y221 I227Y221-K225 HydrophobicContact CE1-CD 3.8Å; Y221-K225 WeakPolarHBondContact O-CB 3.39Å; Y221-K225 PolarHBondContact O-N 3Å; K225-I227 VanDerWaalsContact C-N 3.28Å; K225-I227 PolarHBondContact O-N 2.69Å
226G67.1Low70.3Confident69 Ų69118.9 Ų118.971%0.71167%0.668SS**THydrogen-bonded Turntrans-80.21.5174.500000115.2L224L224-G226 PolarHBondContact O-N 3.37Å
227I65.5Low69.6Low122 Ų122121.5 Ų121.563%0.62669%0.685SS**  trans-106.984.1-175.7-49.2177.3000109.6L224 K225L224-I227 PolarHBondContact O-N 3.21Å; K225-I227 VanDerWaalsContact C-N 3.28Å; K225-I227 PolarHBondContact O-N 2.69Å
228E59.7Low68.8Low158 Ų158123.8 Ų123.874%0.73869%0.693SS**  trans-60.4135167.5-71.9-65.7160.100110.2V230E228-V230 PolarHBondContact O-N 3.44Å
229P55.6Low68.1Low105 Ų105122.3 Ų122.368%0.68269%0.694SS**  trans-70.5116.2174.829.3-32.4000109.5E231P229-E231 PolarHBondContact O-N 2.91Å
230V53.9Low67.2Low142 Ų142119.5 Ų119.586%0.86169%0.69SS**  trans-69.998.1173.6-179.40000108.9E228 G232E228-V230 PolarHBondContact O-N 3.44Å; V230-G232 PolarHBondContact O-N 2.72Å
231E52.3Low66.2Low187 Ų187121.4 Ų121.487%0.87470%0.704SS**  trans-63115.8166.4-65.7-165.3141.700108.9P229P229-E231 PolarHBondContact O-N 2.91Å
232G60.2Low64.8Low63 Ų63121.2 Ų121.265%0.64972%0.723SS**  trans-81152.7178.800000112.5V230V230-G232 PolarHBondContact O-N 2.72Å
233P52.8Low63.4Low210 Ų210124.5 Ų124.5100%1.36475%0.747SS**  trans-760179.234.1-37.2000114

Retrieved 233 of 233 residues in 217.8 ms (Link to these results)

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