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Methylated-DNA--protein-cysteine methyltransferase

Involved in the cellular defense against the biological effects of O6-methylguanine (O6-MeG) and O4-methylthymine (O4-MeT) in DNA. Repairs the methylated nucleobase in DNA by stoichiometrically transferring the methyl group to a cysteine residue in the enzyme. This is a suicide reaction: the enzyme is irreversibly inactivated.

AlphaFold DB , UniProt , Accession P9WJW5, Species MYCTU (Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)), Gene ogt, Length 165 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
1M85.6Confident95.3Very high157 Ų15766.4 Ų66.477%0.77335%0.348SS*.  0140.80-163.3162.4-148.300107.3H19 T41M1-H19 PolarHBondContact O-CD2 2.91Å; M1-H19 VanDerWaalsContact O-CD2 3.27Å; M1-T41 WeakPolarHBondContact CE-OG1 3.41Å; M1-T41 PolarHBondContact SD-OG1 3.43Å; M1-T41 VanDerWaalsContact SD-OG1 3.35Å
2I93.9Very high95.2Very high35 Ų3563.1 Ų63.118%0.17934%0.342CS..  trans-84.5126174.2-67.9178.4000107.9A17 G18 H19 W40 T41I2-A17 HydrophobicContact CG2-CB 3.92Å; I2-G18 WeakPolarHBondContact CA-O 3.04Å; I2-H19 WeakPolarHBondContact CG1-CE1 3.31Å; I2-H19 WeakPolarHBondContact CG1-NE2 3.42Å; I2-W40 HydrophobicContact CB-CG 4.03Å; I2-W40 HydrophobicContact CG2-CB 4.14Å; I2-W40 VanDerWaalsContact CG2-CD1 3.44Å; I2-W40 HydrophobicContact CG2-CD2 3.76Å; I2-W40 HydrophobicContact CG2-CG 3.53Å; I2-W40 WeakPolarHBondContact O-CA 3.48Å; I2-T41 PolarHBondContact O-N 2.64Å
3H95.6Very high95.2Very high54 Ų5459.8 Ų59.825%0.2533%0.326CS..EExtended strand (participates in β ladder)trans-100.3150.3170-59.5-79.6000109.4A17 G18 T41 D43H3-A17 VanDerWaalsContact O-CA 3.24Å; H3-A17 WeakPolarHBondContact O-CA 3.42Å; H3-G18 PolarHBondContact N-O 3.43Å; H3-G18 PolarHBondContact O-N 3.26Å; H3-T41 CarbonylContact C-O 3.54Å; H3-T41 VanDerWaalsContact CA-O 3.22Å; H3-T41 WeakPolarHBondContact CA-O 3.27Å; H3-D43 HydrophobicContact CB-CB 3.94Å
4Y97Very high95.3Very high54 Ų5455.6 Ų55.621%0.21230%0.303CS..EExtended strand (participates in β ladder)trans-137.1150.4176.185.6-87.5000112.8T15 L16 W40 T41 P42 D43Y4-T15 HydrophobicContact CD2-CG2 3.82Å; Y4-T15 HydrophobicContact CG-CG2 4.48Å; Y4-L16 CarbonylContact C-O 3.6Å; Y4-L16 WeakPolarHBondContact CA-O 3.47Å; Y4-L16 WeakPolarHBondContact CB-O 3.38Å; Y4-W40 HydrophobicContact CD1-CB 3.59Å; Y4-W40 HydrophobicContact CE1-CB 4.35Å; Y4-W40 HydrophobicContact CG-CB 4.34Å; Y4-W40 HydrophobicContact CG-CE3 4.27Å; Y4-T41 PolarHBondContact N-O 3.22Å; Y4-P42 HydrophobicContact CE1-CB 3.94Å; Y4-P42 HydrophobicContact CE1-CG 3.63Å; Y4-D43 PolarHBondContact O-N 3Å
5R96.7Very high95.4Very high58 Ų5852.3 Ų52.322%0.21929%0.285CS..EExtended strand (participates in β ladder)trans-133.8135.5175.5-178.3175.6174.9174.10.8108.9I7 T15 L16 D43 P44 A46 F47R5-I7 HydrophobicContact CG-CG2 4.19Å; R5-T15 CarbonylContact O-C 3.55Å; R5-T15 WeakPolarHBondContact O-CA 3.33Å; R5-L16 PolarHBondContact N-O 3.42Å; R5-L16 PolarHBondContact O-N 2.87Å; R5-D43 WeakPolarHBondContact CB-O 3.24Å; R5-P44 WeakPolarHBondContact CD-O 3.27Å; R5-P44 PolarHBondContact NE-O 2.84Å; R5-P44 VanDerWaalsContact NE-O 3.15Å; R5-P44 PolarHBondContact NH1-O 2.87Å; R5-A46 WeakPolarHBondContact CD-O 3.4Å; R5-A46 PolarHBondContact NH1-O 3.49Å; R5-A46 VanDerWaalsContact NH1-O 3.12Å; R5-F47 HydrophobicContact CB-CD2 4.48Å
6T96.7Very high95.5Very high68 Ų6849 Ų4942%0.41727%0.267SS..EExtended strand (participates in β ladder)trans-107.5135.3169.9-590000109.2P13 L14 T15T6-P13 HydrophobicContact CG2-CB 3.83Å; T6-L14 CarbonylContact C-O 3.55Å; T6-L14 VanDerWaalsContact CA-O 3.28Å; T6-L14 WeakPolarHBondContact CA-O 3.47Å; T6-T15 PolarHBondContact OG1-OG1 2.88Å
7I97.5Very high95.6Very high20 Ų2046.1 Ų46.110%0.10325%0.252CS..EExtended strand (participates in β ladder)trans-125.3154.8174.367.1172000109.6R5 P13 L14 L16 V51 L54R5-I7 HydrophobicContact CG-CG2 4.19Å; I7-P13 CarbonylContact O-C 3.52Å; I7-P13 WeakPolarHBondContact O-CA 3.45Å; I7-L14 HydrophobicContact CD1-CD1 4.43Å; I7-L14 HydrophobicContact CG1-CB 3.87Å; I7-L14 PolarHBondContact N-O 3.37Å; I7-L14 PolarHBondContact O-N 3.33Å; I7-L16 HydrophobicContact CD1-CD1 4.11Å; I7-L16 HydrophobicContact CG1-CD1 4.04Å; I7-V51 HydrophobicContact CD1-CG1 4.15Å; I7-V51 HydrophobicContact CD1-CG2 4.3Å; I7-V51 HydrophobicContact CG2-CG1 4.03Å; I7-V51 HydrophobicContact CG2-CG2 3.89Å; I7-L54 HydrophobicContact CD1-CB 4.32Å; I7-L54 HydrophobicContact CD1-CD1 3.96Å
8D97.2Very high95.7Very high137 Ų13743.6 Ų43.673%0.73324%0.238SC*.  trans-78152.4170.5-67.7-40.1000111.1
9S97.2Very high95.7Very high23 Ų2344.5 Ų44.516%0.16124%0.24CC..  trans-153.5164.5173.686.20000111.7I11 G12 L14S9-I11 PolarHBondContact O-N 3.36Å; S9-I11 VanDerWaalsContact OG-CG1 3.32Å; S9-I11 WeakPolarHBondContact OG-CG1 3.39Å; S9-I11 PolarHBondContact OG-N 3.47Å; S9-G12 WeakPolarHBondContact CB-O 3.4Å; S9-G12 PolarHBondContact N-O 3.44Å; S9-G12 PolarHBondContact O-N 2.94Å; S9-G12 PolarHBondContact OG-O 3.04Å; S9-L14 VanDerWaalsContact CB-CD1 3.5Å; S9-L14 WeakPolarHBondContact OG-CG 3.4Å
10P96Very high95.7Very high106 Ų10645.4 Ų45.469%0.68826%0.26SS*.THydrogen-bonded Turntrans-56.8-19.1174.5-27.136.5000115.1F58P10-F58 HydrophobicContact CB-CD1 4.21Å; P10-F58 HydrophobicContact CB-CE1 4.47Å; P10-F58 HydrophobicContact CG-CB 4.05Å; P10-F58 HydrophobicContact CG-CD1 3.69Å; P10-F58 HydrophobicContact CG-CE1 4.33Å; P10-F58 HydrophobicContact CG-CG 3.91Å
11I95.1Very high95.6Very high18 Ų1846.8 Ų46.89%0.09227%0.272CS..THydrogen-bonded Turntrans-105.114.9178.266165.1000113.5S9 L14 M28 F58 I122 R145 A148 L149S9-I11 PolarHBondContact O-N 3.36Å; S9-I11 VanDerWaalsContact OG-CG1 3.32Å; S9-I11 WeakPolarHBondContact OG-CG1 3.39Å; S9-I11 PolarHBondContact OG-N 3.47Å; I11-L14 HydrophobicContact CD1-CD2 4.22Å; I11-L14 HydrophobicContact CG1-CD2 4.25Å; I11-M28 HydrophobicContact CD1-CG 4.34Å; I11-M28 HydrophobicContact CD1-SD 3.75Å; I11-M28 HydrophobicContact CG1-CG 4.49Å; I11-F58 HydrophobicContact CD1-CZ 4.26Å; I11-F58 HydrophobicContact CG1-CE1 4.33Å; I11-F58 HydrophobicContact CG1-CZ 3.98Å; I11-F58 HydrophobicContact CG2-CE1 4.32Å; I11-I122 HydrophobicContact CD1-CD1 4.16Å; I11-R145 HydrophobicContact CB-CB 4.3Å; I11-R145 HydrophobicContact CB-CG 4.13Å; I11-R145 HydrophobicContact CD1-CB 4.39Å; I11-R145 WeakPolarHBondContact O-CD 3.42Å; I11-R145 PolarHBondContact O-NE 3.08Å; I11-A148 HydrophobicContact CG2-CB 3.95Å; I11-L149 HydrophobicContact CD1-CD1 4.15Å; I11-L149 HydrophobicContact CD1-CD2 4.18Å; I11-L149 HydrophobicContact CD1-CG 4.31Å; I11-L149 HydrophobicContact CG2-CD2 4.35Å; I11-L149 HydrophobicContact CG2-CG 4.46Å
12G94.4Very high96.2Very high27 Ų2741.2 Ų41.228%0.27825%0.247SC..SBendtrans97.9179.7-17700000113.2S9 L14S9-G12 WeakPolarHBondContact CB-O 3.4Å; S9-G12 PolarHBondContact N-O 3.44Å; S9-G12 PolarHBondContact O-N 2.94Å; S9-G12 PolarHBondContact OG-O 3.04Å; G12-L14 PolarHBondContact O-N 3.5Å
13P95.4Very high96.4Very high21 Ų2139.6 Ų39.614%0.13624%0.239CC..PPolyproline II helixtrans-63.4127.8-175.8-28.740.7000112.6T6 I7 M28 E30T6-P13 HydrophobicContact CG2-CB 3.83Å; I7-P13 CarbonylContact O-C 3.52Å; I7-P13 WeakPolarHBondContact O-CA 3.45Å; P13-M28 WeakPolarHBondContact O-CA 3.35Å; P13-E30 HydrophobicContact CB-CG 4.19Å; P13-E30 WeakPolarHBondContact CD-OE2 3.44Å; P13-E30 VanDerWaalsContact CG-CD 3.45Å; P13-E30 HydrophobicContact CG-CG 4.16Å; P13-E30 WeakPolarHBondContact CG-OE1 3.44Å
14L96Very high96.5Very high0 Ų037.4 Ų37.40%023%0.229CC..EExtended strand (participates in β ladder)trans-100.8120.8178-60.9176.2000109.3T6 I7 S9 I11 G12 L16 L26 M28 L54 F58 I122T6-L14 CarbonylContact C-O 3.55Å; T6-L14 VanDerWaalsContact CA-O 3.28Å; T6-L14 WeakPolarHBondContact CA-O 3.47Å; I7-L14 HydrophobicContact CD1-CD1 4.43Å; I7-L14 HydrophobicContact CG1-CB 3.87Å; I7-L14 PolarHBondContact N-O 3.37Å; I7-L14 PolarHBondContact O-N 3.33Å; S9-L14 VanDerWaalsContact CB-CD1 3.5Å; S9-L14 WeakPolarHBondContact OG-CG 3.4Å; I11-L14 HydrophobicContact CD1-CD2 4.22Å; I11-L14 HydrophobicContact CG1-CD2 4.25Å; G12-L14 PolarHBondContact O-N 3.5Å; L14-L16 HydrophobicContact CB-CD1 4.45Å; L14-L26 HydrophobicContact CB-CD1 3.97Å; L14-L26 HydrophobicContact CD2-CD1 4.38Å; L14-M28 HydrophobicContact CD2-CE 3.14Å; L14-M28 HydrophobicContact CD2-CG 3.66Å; L14-M28 HydrophobicContact CD2-SD 3.84Å; L14-L54 HydrophobicContact CD1-CD1 4.38Å; L14-F58 HydrophobicContact CD1-CE2 3.71Å; L14-F58 HydrophobicContact CD1-CZ 4.18Å; L14-I122 HydrophobicContact CD1-CD1 3.93Å; L14-I122 HydrophobicContact CD2-CD1 4.13Å
15T96.6Very high96.4Very high6 Ų636.4 Ų36.44%0.03723%0.228CC..EExtended strand (participates in β ladder)trans-98.3116.5172.2-54.20000109.8Y4 R5 T6 L26 R27 L29Y4-T15 HydrophobicContact CD2-CG2 3.82Å; Y4-T15 HydrophobicContact CG-CG2 4.48Å; R5-T15 CarbonylContact O-C 3.55Å; R5-T15 WeakPolarHBondContact O-CA 3.33Å; T6-T15 PolarHBondContact OG1-OG1 2.88Å; T15-L26 WeakPolarHBondContact O-CA 3.34Å; T15-R27 PolarHBondContact N-O 3.39Å; T15-R27 PolarHBondContact O-N 3.19Å; T15-L29 HydrophobicContact CG2-CD1 3.82Å
16L97.8Very high96.4Very high0 Ų033.6 Ų33.60%022%0.217CC..EExtended strand (participates in β ladder)trans-92.1135.5169.8-70.280.7000108.4Y4 R5 I7 L14 L23 N25 L26 F47 A50 V51 L54Y4-L16 CarbonylContact C-O 3.6Å; Y4-L16 WeakPolarHBondContact CA-O 3.47Å; Y4-L16 WeakPolarHBondContact CB-O 3.38Å; R5-L16 PolarHBondContact N-O 3.42Å; R5-L16 PolarHBondContact O-N 2.87Å; I7-L16 HydrophobicContact CD1-CD1 4.11Å; I7-L16 HydrophobicContact CG1-CD1 4.04Å; L14-L16 HydrophobicContact CB-CD1 4.45Å; L16-L23 HydrophobicContact CB-CD2 3.88Å; L16-L23 HydrophobicContact CD2-CD1 4.43Å; L16-L23 HydrophobicContact CD2-CD2 4.19Å; L16-L23 HydrophobicContact CG-CD2 4.26Å; L16-N25 CarbonylContact C-O 3.59Å; L16-N25 WeakPolarHBondContact CA-O 3.46Å; L16-L26 HydrophobicContact CD1-CD1 3.99Å; L16-L26 HydrophobicContact CG-CD1 4.04Å; L16-F47 HydrophobicContact CB-CD2 3.9Å; L16-F47 HydrophobicContact CB-CG 4.42Å; L16-F47 HydrophobicContact CD2-CB 3.84Å; L16-F47 HydrophobicContact CD2-CG 4.42Å; L16-A50 HydrophobicContact CD2-CB 3.96Å; L16-V51 HydrophobicContact CD2-CG2 3.99Å; L16-L54 HydrophobicContact CD1-CD1 4.1Å; L16-L54 HydrophobicContact CD2-CD1 4.13Å; L16-L54 HydrophobicContact CG-CD1 4.44Å
17A97.3Very high96.2Very high0 Ų034 Ų340%021%0.211CC..EExtended strand (participates in β ladder)trans-147.3154.217200000112.3I2 H3 T24 N25 W40I2-A17 HydrophobicContact CG2-CB 3.92Å; H3-A17 VanDerWaalsContact O-CA 3.24Å; H3-A17 WeakPolarHBondContact O-CA 3.42Å; A17-T24 PolarHBondContact O-N 3.12Å; A17-T24 PolarHBondContact O-OG1 3.42Å; A17-N25 HydrophobicContact CB-CB 4.14Å; A17-N25 PolarHBondContact N-O 2.98Å; A17-N25 PolarHBondContact O-N 3.08Å; A17-W40 HydrophobicContact CB-CD2 4.08Å; A17-W40 HydrophobicContact CB-CE3 3.55Å; A17-W40 HydrophobicContact CB-CH2 3.88Å; A17-W40 HydrophobicContact CB-CZ2 4.37Å; A17-W40 HydrophobicContact CB-CZ3 3.44Å; A17-W40 VanDerWaalsContact CB-CZ3 3.44Å
18G97.3Very high95.8Very high0 Ų034.3 Ų34.30%021%0.212CC..EExtended strand (participates in β ladder)trans168.6-163.9-175.800000114.1I2 H3 V22 T24 F47I2-G18 WeakPolarHBondContact CA-O 3.04Å; H3-G18 PolarHBondContact N-O 3.43Å; H3-G18 PolarHBondContact O-N 3.26Å; G18-V22 VanDerWaalsContact CA-O 3.26Å; G18-V22 WeakPolarHBondContact CA-O 3.43Å; G18-T24 WeakPolarHBondContact CA-OG1 3.21Å; G18-F47 VanDerWaalsContact N-CZ 3.32Å
19H95.7Very high94.9Very high62 Ų6228.2 Ų28.229%0.28718%0.179SC..EExtended strand (participates in β ladder)trans-121.3123.8-179.1-53.586.8000109.7M1 I2 S21 V22M1-H19 PolarHBondContact O-CD2 2.91Å; M1-H19 VanDerWaalsContact O-CD2 3.27Å; I2-H19 WeakPolarHBondContact CG1-CE1 3.31Å; I2-H19 WeakPolarHBondContact CG1-NE2 3.42Å; H19-S21 PolarHBondContact O-N 3.28Å; H19-V22 PolarHBondContact N-O 2.91Å; H19-V22 VanDerWaalsContact N-O 3.11Å; H19-V22 PolarHBondContact O-N 2.97Å; H19-V22 VanDerWaalsContact O-N 3.07Å
20G94.4Very high93.8Very high61 Ų6132.3 Ų32.363%0.62920%0.196SC*.THydrogen-bonded Turntrans60.5-124.7-174.500000111F47G20-F47 WeakPolarHBondContact O-CE1 3.42Å
21S94.9Very high92.2Very high75 Ų7536.8 Ų36.852%0.52421%0.208SC..THydrogen-bonded Turntrans-85.8-13.7174.748.60000114.4H19 E68H19-S21 PolarHBondContact O-N 3.28Å; S21-E68 PolarHBondContact OG-OE2 3.47Å
22V98Very high91.1Very high41 Ų4139.1 Ų39.125%0.24822%0.223CC..EExtended strand (participates in β ladder)trans-86.6123.3-169-175.60000110.9G18 H19 E68 D70G18-V22 VanDerWaalsContact CA-O 3.26Å; G18-V22 WeakPolarHBondContact CA-O 3.43Å; H19-V22 PolarHBondContact N-O 2.91Å; H19-V22 VanDerWaalsContact N-O 3.11Å; H19-V22 PolarHBondContact O-N 2.97Å; H19-V22 VanDerWaalsContact O-N 3.07Å; V22-E68 HydrophobicContact CB-CB 4.44Å; V22-E68 HydrophobicContact CG1-CB 4.38Å; V22-E68 HydrophobicContact CG2-CB 4.04Å; V22-D70 HydrophobicContact CG1-CB 3.67Å
23L97.9Very high90.2Very high0 Ų047.5 Ų47.50%025%0.248CC..EExtended strand (participates in β ladder)trans-78.1131.2176-82-179.6000111.7L16 F47 A50 V67 E68 L69 D70 I120 I123L16-L23 HydrophobicContact CB-CD2 3.88Å; L16-L23 HydrophobicContact CD2-CD1 4.43Å; L16-L23 HydrophobicContact CD2-CD2 4.19Å; L16-L23 HydrophobicContact CG-CD2 4.26Å; L23-F47 HydrophobicContact CD2-CD1 3.79Å; L23-F47 HydrophobicContact CD2-CD2 4.34Å; L23-F47 HydrophobicContact CD2-CE1 4Å; L23-F47 HydrophobicContact CD2-CG 3.99Å; L23-F47 HydrophobicContact CD2-CZ 4.37Å; L23-F47 HydrophobicContact CG-CD1 4.2Å; L23-A50 HydrophobicContact CD1-CB 4.11Å; L23-V67 HydrophobicContact CD1-CG1 3.83Å; L23-V67 HydrophobicContact CG-CG1 4.26Å; L23-E68 PolarHBondContact N-O 3.13Å; L23-L69 HydrophobicContact CB-CD2 4.05Å; L23-D70 PolarHBondContact O-N 3.15Å; L23-I120 HydrophobicContact CB-CD1 4.16Å; L23-I120 WeakPolarHBondContact O-CD1 3.33Å; L23-I123 HydrophobicContact CD1-CD1 3.84Å
24T97.2Very high89.4Confident8 Ų848.4 Ų48.45%0.04925%0.25CS..EExtended strand (participates in β ladder)trans-108.7-23.3166.960.70000111.8A17 G18 D70 P119A17-T24 PolarHBondContact O-N 3.12Å; A17-T24 PolarHBondContact O-OG1 3.42Å; G18-T24 WeakPolarHBondContact CA-OG1 3.21Å; T24-D70 HydrophobicContact CG2-CB 4.07Å; T24-P119 WeakPolarHBondContact O-CB 3.49Å
25N96.2Very high88.5Confident33 Ų3351.1 Ų51.118%0.17627%0.268CS..EExtended strand (participates in β ladder)trans-144139.2-176.3-60.286.3000111.8L16 A17 W40 P119L16-N25 CarbonylContact C-O 3.59Å; L16-N25 WeakPolarHBondContact CA-O 3.46Å; A17-N25 HydrophobicContact CB-CB 4.14Å; A17-N25 PolarHBondContact N-O 2.98Å; A17-N25 PolarHBondContact O-N 3.08Å; N25-W40 HydrophobicContact CB-CH2 4.17Å; N25-P119 WeakPolarHBondContact CA-O 3.42Å
26L96Very high87.8Confident0 Ų053.3 Ų53.30%028%0.283CS..EExtended strand (participates in β ladder)trans-144.4104.7166.5169.752.8000108.2L14 T15 L16 L54 P119 I120 A121 I123L14-L26 HydrophobicContact CB-CD1 3.97Å; L14-L26 HydrophobicContact CD2-CD1 4.38Å; T15-L26 WeakPolarHBondContact O-CA 3.34Å; L16-L26 HydrophobicContact CD1-CD1 3.99Å; L16-L26 HydrophobicContact CG-CD1 4.04Å; L26-L54 HydrophobicContact CD1-CD1 4.25Å; L26-L54 HydrophobicContact CD2-CD1 4.09Å; L26-L54 HydrophobicContact CD2-CD2 4.1Å; L26-P119 PolarHBondContact N-O 3.3Å; L26-I120 HydrophobicContact CB-CB 4.39Å; L26-I120 HydrophobicContact CB-CG2 3.77Å; L26-I120 HydrophobicContact CD2-CG2 4.37Å; L26-A121 WeakPolarHBondContact CD2-O 3.45Å; L26-A121 WeakPolarHBondContact CG-O 3.37Å; L26-A121 WeakPolarHBondContact O-CB 3.45Å; L26-A121 PolarHBondContact O-N 3.33Å; L26-I123 HydrophobicContact CD2-CD1 3.81Å; L26-I123 HydrophobicContact CD2-CG1 3.93Å
27R91.9Very high87Confident77 Ų7758.4 Ų58.429%0.29130%0.302SS..EExtended strand (participates in β ladder)trans-145.2152.8-173.6-70.6-168.5169.2-159-0.6113.1T15 L29 H117 N118T15-R27 PolarHBondContact N-O 3.39Å; T15-R27 PolarHBondContact O-N 3.19Å; R27-L29 HydrophobicContact CB-CD2 3.58Å; R27-L29 HydrophobicContact CB-CG 3.99Å; R27-L29 PolarHBondContact O-N 2.92Å; R27-H117 PolarHBondContact NH2-O 3.25Å; R27-N118 PolarHBondContact NE-O 2.9Å; R27-N118 PolarHBondContact NH2-O 3.3Å
28M89.3Confident86.4Confident26 Ų2664 Ų6413%0.12834%0.336CS..  trans-86.387.4169.8-5985.8-93.700106.6I11 P13 L14 E30 A121I11-M28 HydrophobicContact CD1-CG 4.34Å; I11-M28 HydrophobicContact CD1-SD 3.75Å; I11-M28 HydrophobicContact CG1-CG 4.49Å; P13-M28 WeakPolarHBondContact O-CA 3.35Å; L14-M28 HydrophobicContact CD2-CE 3.14Å; L14-M28 HydrophobicContact CD2-CG 3.66Å; L14-M28 HydrophobicContact CD2-SD 3.84Å; M28-E30 VanDerWaalsContact C-N 3.31Å; M28-E30 PolarHBondContact O-N 3.19Å; M28-A121 HydrophobicContact CE-CB 3.73Å
29L77.9Confident86.1Confident8 Ų871.3 Ų71.34%0.04237%0.37CS..  trans-81.5-9.5-170.1-66.3-177.6000113.9T15 R27 Q31 T32 E34 W40T15-L29 HydrophobicContact CG2-CD1 3.82Å; R27-L29 HydrophobicContact CB-CD2 3.58Å; R27-L29 HydrophobicContact CB-CG 3.99Å; R27-L29 PolarHBondContact O-N 2.92Å; L29-Q31 PolarHBondContact O-N 3.03Å; L29-T32 PolarHBondContact O-N 3.17Å; L29-T32 PolarHBondContact O-OG1 2.68Å; L29-E34 HydrophobicContact CD1-CB 4.34Å; L29-E34 HydrophobicContact CD1-CG 3.98Å; L29-E34 HydrophobicContact CD2-CB 3.96Å; L29-E34 HydrophobicContact CD2-CG 3.87Å; L29-W40 HydrophobicContact CD1-CZ3 4.28Å
30E73.9Confident86Confident110 Ų11069.5 Ų69.551%0.51436%0.361SS..THydrogen-bonded Turntrans-58.7134.5176.7-66.6-157.9147.600111.5P13 M28 T32P13-E30 HydrophobicContact CB-CG 4.19Å; P13-E30 WeakPolarHBondContact CD-OE2 3.44Å; P13-E30 VanDerWaalsContact CG-CD 3.45Å; P13-E30 HydrophobicContact CG-CG 4.16Å; P13-E30 WeakPolarHBondContact CG-OE1 3.44Å; M28-E30 VanDerWaalsContact C-N 3.31Å; M28-E30 PolarHBondContact O-N 3.19Å; E30-T32 PolarHBondContact O-N 2.71Å
31Q62.6Low86.1Confident199 Ų19968.8 Ų68.893%0.9335%0.345SS*.THydrogen-bonded Turntrans62.819.5179.9-50.9-179.7-18.500114.9L29L29-Q31 PolarHBondContact O-N 3.03Å
32T71.9Confident86.1Confident67 Ų6769.2 Ų69.241%0.41135%0.346SS..SBendtrans-119.3148.7171.164.50000110.9L29 E30 E34L29-T32 PolarHBondContact O-N 3.17Å; L29-T32 PolarHBondContact O-OG1 2.68Å; E30-T32 PolarHBondContact O-N 2.71Å; T32-E34 PolarHBondContact O-N 3.08Å
33Y75Confident86.1Confident203 Ų20370 Ų7080%0.79635%0.349SS*.  trans-79.9104.4173.8179.5-111.9000109.4P35Y33-P35 HydrophobicContact CD1-CG 4.28Å; Y33-P35 HydrophobicContact CE1-CB 4.04Å; Y33-P35 HydrophobicContact CE1-CG 3.69Å; Y33-P35 HydrophobicContact CE2-CB 4.4Å
34E78.7Confident86Confident41 Ų4175.1 Ų75.119%0.19238%0.382CS..  trans-12085.5175.7-173.557.6-119.200109.8L29 T32 S36 R37L29-E34 HydrophobicContact CD1-CB 4.34Å; L29-E34 HydrophobicContact CD1-CG 3.98Å; L29-E34 HydrophobicContact CD2-CB 3.96Å; L29-E34 HydrophobicContact CD2-CG 3.87Å; T32-E34 PolarHBondContact O-N 3.08Å; E34-S36 PolarHBondContact O-N 2.82Å; E34-S36 VanDerWaalsContact OE1-CB 3.24Å; E34-S36 WeakPolarHBondContact OE1-CB 3.3Å; E34-S36 PolarHBondContact OE1-OG 3.11Å; E34-R37 HydrophobicContact CG-CB 4.32Å; E34-R37 WeakPolarHBondContact O-CB 3.39Å; E34-R37 PolarHBondContact O-N 3.29Å
35P77.8Confident86Confident57 Ų5777.3 Ų77.337%0.3741%0.405SS..G310 helixtrans-65.3-28.8-175.925.6-32.6000112.1Y33 R37 T38Y33-P35 HydrophobicContact CD1-CG 4.28Å; Y33-P35 HydrophobicContact CE1-CB 4.04Å; Y33-P35 HydrophobicContact CE1-CG 3.69Å; Y33-P35 HydrophobicContact CE2-CB 4.4Å; P35-R37 PolarHBondContact O-N 3.21Å; P35-R37 VanDerWaalsContact O-N 3.13Å; P35-T38 PolarHBondContact O-N 2.79Å; P35-T38 PolarHBondContact O-OG1 3Å
36S82.2Confident86Confident51 Ų5176.3 Ų76.336%0.35740%0.402SS..G310 helixtrans-57.8-30.4-179.9-40.10000112.5E34 T38 H39 W40E34-S36 PolarHBondContact O-N 2.82Å; E34-S36 VanDerWaalsContact OE1-CB 3.24Å; E34-S36 WeakPolarHBondContact OE1-CB 3.3Å; E34-S36 PolarHBondContact OE1-OG 3.11Å; S36-T38 PolarHBondContact O-N 3.05Å; S36-H39 PolarHBondContact O-N 2.94Å; S36-H39 VanDerWaalsContact O-N 3.08Å; S36-W40 VanDerWaalsContact O-CD1 3.24Å; S36-W40 PolarHBondContact O-NE1 3.47Å
37R81Confident86.1Confident108 Ų10877 Ų7741%0.40841%0.405SS..G310 helixtrans-61.9-26.9-176.6-166.7178.671.8-169.51.2113.2E34 P35 H39 W40E34-R37 HydrophobicContact CG-CB 4.32Å; E34-R37 WeakPolarHBondContact O-CB 3.39Å; E34-R37 PolarHBondContact O-N 3.29Å; P35-R37 PolarHBondContact O-N 3.21Å; P35-R37 VanDerWaalsContact O-N 3.13Å; R37-H39 PolarHBondContact O-N 3.05Å; R37-W40 HydrophobicContact CB-CE3 4.2Å; R37-W40 HydrophobicContact CB-CZ3 4.48Å; R37-W40 HydrophobicContact CG-CE3 4.04Å; R37-W40 HydrophobicContact CG-CZ3 4.49Å; R37-W40 PolarHBondContact O-N 3.43Å
38T85.4Confident86.3Confident116 Ų11676.7 Ų76.771%0.71241%0.414SS*.G310 helixtrans-67.7-19178.259.10000113P35 S36P35-T38 PolarHBondContact O-N 2.79Å; P35-T38 PolarHBondContact O-OG1 3Å; S36-T38 PolarHBondContact O-N 3.05Å
39H90.5Very high86.7Confident154 Ų15477.1 Ų77.171%0.71343%0.425SS*.G310 helixtrans-98.34177.9-61.2-69.2000113.1S36 R37S36-H39 PolarHBondContact O-N 2.94Å; S36-H39 VanDerWaalsContact O-N 3.08Å; R37-H39 PolarHBondContact O-N 3.05Å
40W94.1Very high87.7Confident25 Ų2577 Ų7710%0.09543%0.426CS..SBendtrans-99.6144.4-179.5-58.2-10.8000110.9I2 Y4 A17 N25 L29 S36 R37I2-W40 HydrophobicContact CB-CG 4.03Å; I2-W40 HydrophobicContact CG2-CB 4.14Å; I2-W40 VanDerWaalsContact CG2-CD1 3.44Å; I2-W40 HydrophobicContact CG2-CD2 3.76Å; I2-W40 HydrophobicContact CG2-CG 3.53Å; I2-W40 WeakPolarHBondContact O-CA 3.48Å; Y4-W40 HydrophobicContact CD1-CB 3.59Å; Y4-W40 HydrophobicContact CE1-CB 4.35Å; Y4-W40 HydrophobicContact CG-CB 4.34Å; Y4-W40 HydrophobicContact CG-CE3 4.27Å; A17-W40 HydrophobicContact CB-CD2 4.08Å; A17-W40 HydrophobicContact CB-CE3 3.55Å; A17-W40 HydrophobicContact CB-CH2 3.88Å; A17-W40 HydrophobicContact CB-CZ2 4.37Å; A17-W40 HydrophobicContact CB-CZ3 3.44Å; A17-W40 VanDerWaalsContact CB-CZ3 3.44Å; N25-W40 HydrophobicContact CB-CH2 4.17Å; L29-W40 HydrophobicContact CD1-CZ3 4.28Å; S36-W40 VanDerWaalsContact O-CD1 3.24Å; S36-W40 PolarHBondContact O-NE1 3.47Å; R37-W40 HydrophobicContact CB-CE3 4.2Å; R37-W40 HydrophobicContact CB-CZ3 4.48Å; R37-W40 HydrophobicContact CG-CE3 4.04Å; R37-W40 HydrophobicContact CG-CZ3 4.49Å; R37-W40 PolarHBondContact O-N 3.43Å
41T95.5Very high88.9Confident46 Ų4672.1 Ų72.128%0.28240%0.403SS..EExtended strand (participates in β ladder)trans-92.2125.1178.8-55.80000109.8M1 I2 H3 Y4 D43M1-T41 WeakPolarHBondContact CE-OG1 3.41Å; M1-T41 PolarHBondContact SD-OG1 3.43Å; M1-T41 VanDerWaalsContact SD-OG1 3.35Å; I2-T41 PolarHBondContact O-N 2.64Å; H3-T41 CarbonylContact C-O 3.54Å; H3-T41 VanDerWaalsContact CA-O 3.22Å; H3-T41 WeakPolarHBondContact CA-O 3.27Å; Y4-T41 PolarHBondContact N-O 3.22Å; T41-D43 PolarHBondContact O-N 2.98Å
42P96Very high90.6Very high84 Ų8467.6 Ų67.655%0.54539%0.386SS..EExtended strand (participates in β ladder)trans-60.2131.3172.9-16.627000110.7Y4Y4-P42 HydrophobicContact CE1-CB 3.94Å; Y4-P42 HydrophobicContact CE1-CG 3.63Å
43D97.1Very high91.9Very high58 Ų5866 Ų6631%0.3137%0.374SS..  trans-141.997.4173.4-174.7-15.1000109.4H3 Y4 R5 T41 G45 A46H3-D43 HydrophobicContact CB-CB 3.94Å; Y4-D43 PolarHBondContact O-N 3Å; R5-D43 WeakPolarHBondContact CB-O 3.24Å; T41-D43 PolarHBondContact O-N 2.98Å; D43-G45 PolarHBondContact O-N 2.92Å; D43-G45 WeakPolarHBondContact OD1-CA 3.44Å; D43-G45 PolarHBondContact OD1-N 3.26Å; D43-A46 HydrophobicContact CB-CB 3.84Å; D43-A46 PolarHBondContact O-N 3.37Å; D43-A46 PolarHBondContact OD1-N 3.04Å; D43-A46 VanDerWaalsContact OD1-N 3.13Å
44P95.7Very high93Very high107 Ų10756.4 Ų56.470%0.69534%0.336SS*.THydrogen-bonded Turntrans-63.6-18.7179-2334.4000114.5R5R5-P44 WeakPolarHBondContact CD-O 3.27Å; R5-P44 PolarHBondContact NE-O 2.84Å; R5-P44 VanDerWaalsContact NE-O 3.15Å; R5-P44 PolarHBondContact NH1-O 2.87Å
45G96.6Very high93.9Very high53 Ų5358.4 Ų58.455%0.54635%0.348SS..THydrogen-bonded Turntrans-92.3-17.9-179.600000113.9D43D43-G45 PolarHBondContact O-N 2.92Å; D43-G45 WeakPolarHBondContact OD1-CA 3.44Å; D43-G45 PolarHBondContact OD1-N 3.26Å
46A96.3Very high94.9Very high12 Ų1256.7 Ų56.710%0.09934%0.339CS..THydrogen-bonded Turntrans-60.9154.3-17900000112.9R5 D43 S48R5-A46 WeakPolarHBondContact CD-O 3.4Å; R5-A46 PolarHBondContact NH1-O 3.49Å; R5-A46 VanDerWaalsContact NH1-O 3.12Å; D43-A46 HydrophobicContact CB-CB 3.84Å; D43-A46 PolarHBondContact O-N 3.37Å; D43-A46 PolarHBondContact OD1-N 3.04Å; D43-A46 VanDerWaalsContact OD1-N 3.13Å; A46-S48 VanDerWaalsContact C-N 3.27Å; A46-S48 PolarHBondContact O-N 2.85Å
47F97.8Very high95.7Very high14 Ų1454.2 Ų54.26%0.06132%0.322CS..THydrogen-bonded Turntrans55.533173.4-44.2-68.1000114.8R5 L16 G18 G20 L23 G49 A50 V51R5-F47 HydrophobicContact CB-CD2 4.48Å; L16-F47 HydrophobicContact CB-CD2 3.9Å; L16-F47 HydrophobicContact CB-CG 4.42Å; L16-F47 HydrophobicContact CD2-CB 3.84Å; L16-F47 HydrophobicContact CD2-CG 4.42Å; G18-F47 VanDerWaalsContact N-CZ 3.32Å; G20-F47 WeakPolarHBondContact O-CE1 3.42Å; L23-F47 HydrophobicContact CD2-CD1 3.79Å; L23-F47 HydrophobicContact CD2-CD2 4.34Å; L23-F47 HydrophobicContact CD2-CE1 4Å; L23-F47 HydrophobicContact CD2-CG 3.99Å; L23-F47 HydrophobicContact CD2-CZ 4.37Å; L23-F47 HydrophobicContact CG-CD1 4.2Å; F47-G49 VanDerWaalsContact C-N 3.34Å; F47-G49 PolarHBondContact O-N 3.26Å; F47-A50 HydrophobicContact CB-CB 4.24Å; F47-A50 PolarHBondContact O-N 3.2Å; F47-V51 WeakPolarHBondContact O-CG2 3.03Å; F47-V51 PolarHBondContact O-N 2.79Å
48S97.5Very high96.5Very high71 Ų7150.7 Ų50.750%0.49731%0.309SS..Hα-helixtrans-50.2-50.2-17852.40000113A46 A50 V51 D52A46-S48 VanDerWaalsContact C-N 3.27Å; A46-S48 PolarHBondContact O-N 2.85Å; S48-A50 VanDerWaalsContact C-N 3.33Å; S48-A50 PolarHBondContact O-N 2.98Å; S48-V51 WeakPolarHBondContact O-CB 3.27Å; S48-V51 PolarHBondContact O-N 3.41Å; S48-V51 VanDerWaalsContact O-N 3.1Å; S48-D52 PolarHBondContact O-N 3.33Å
49G98.1Very high97.1Very high35 Ų3548.1 Ų48.136%0.36130%0.3SS..Hα-helixtrans-60.4-37.7178.500000113.8F47 Q53F47-G49 VanDerWaalsContact C-N 3.34Å; F47-G49 PolarHBondContact O-N 3.26Å; G49-Q53 WeakPolarHBondContact O-CG 3.38Å; G49-Q53 PolarHBondContact O-N 2.85Å; G49-Q53 VanDerWaalsContact O-N 3.15Å
50A98.3Very high97.4Very high7 Ų742 Ų426%0.05828%0.278CS..Hα-helixtrans-70.9-34.9176.200000112L16 L23 F47 S48 Q53 L54 V67L16-A50 HydrophobicContact CD2-CB 3.96Å; L23-A50 HydrophobicContact CD1-CB 4.11Å; F47-A50 HydrophobicContact CB-CB 4.24Å; F47-A50 PolarHBondContact O-N 3.2Å; S48-A50 VanDerWaalsContact C-N 3.33Å; S48-A50 PolarHBondContact O-N 2.98Å; A50-Q53 PolarHBondContact O-N 2.94Å; A50-L54 WeakPolarHBondContact O-CB 3.22Å; A50-L54 WeakPolarHBondContact O-CG 3.39Å; A50-L54 PolarHBondContact O-N 3.27Å; A50-V67 HydrophobicContact CB-CG1 4.07Å; A50-V67 HydrophobicContact CB-CG2 4.15Å
51V98.6Very high97.5Very high6 Ų648 Ų484%0.03631%0.307CS..Hα-helixtrans-66.2-44.2175.5172.20000110.9I7 L16 F47 S48 Q53 L54 N55I7-V51 HydrophobicContact CD1-CG1 4.15Å; I7-V51 HydrophobicContact CD1-CG2 4.3Å; I7-V51 HydrophobicContact CG2-CG1 4.03Å; I7-V51 HydrophobicContact CG2-CG2 3.89Å; L16-V51 HydrophobicContact CD2-CG2 3.99Å; F47-V51 WeakPolarHBondContact O-CG2 3.03Å; F47-V51 PolarHBondContact O-N 2.79Å; S48-V51 WeakPolarHBondContact O-CB 3.27Å; S48-V51 PolarHBondContact O-N 3.41Å; S48-V51 VanDerWaalsContact O-N 3.1Å; V51-Q53 VanDerWaalsContact C-N 3.31Å; V51-Q53 PolarHBondContact O-N 2.86Å; V51-L54 PolarHBondContact O-N 2.93Å; V51-N55 VanDerWaalsContact O-CG 3.25Å; V51-N55 PolarHBondContact O-N 3.15Å; V51-N55 PolarHBondContact O-ND2 3.4Å
52D98.6Very high97.7Very high104 Ų10447 Ų4756%0.55630%0.3SS*.Hα-helixtrans-60-43.7176.9-66.2-26.7000111S48 N55 A56S48-D52 PolarHBondContact O-N 3.33Å; D52-N55 PolarHBondContact O-N 2.99Å; D52-A56 PolarHBondContact O-N 3.45Å
53Q98.8Very high97.8Very high35 Ų3544.7 Ų44.716%0.16429%0.285CS..Hα-helixtrans-67.7-36.6177.5-70.2-179.350.400113.3G49 A50 V51 N55 A56 Y57 L62 F65 D66G49-Q53 WeakPolarHBondContact O-CG 3.38Å; G49-Q53 PolarHBondContact O-N 2.85Å; G49-Q53 VanDerWaalsContact O-N 3.15Å; A50-Q53 PolarHBondContact O-N 2.94Å; V51-Q53 VanDerWaalsContact C-N 3.31Å; V51-Q53 PolarHBondContact O-N 2.86Å; Q53-N55 VanDerWaalsContact C-N 3.35Å; Q53-A56 PolarHBondContact O-N 3.4Å; Q53-Y57 WeakPolarHBondContact O-CB 3.12Å; Q53-Y57 PolarHBondContact O-N 2.77Å; Q53-L62 HydrophobicContact CB-CD1 3.73Å; Q53-L62 HydrophobicContact CG-CD1 3.64Å; Q53-F65 HydrophobicContact CB-CD1 3.87Å; Q53-F65 HydrophobicContact CB-CE1 4.03Å; Q53-F65 VanDerWaalsContact OE1-CA 3.29Å; Q53-D66 PolarHBondContact NE2-O 3.32Å
54L98.6Very high97.8Very high1 Ų150 Ų501%0.00531%0.307CS..Hα-helixtrans-64.1-41.7173.3-77.3168.4000111.3I7 L14 L16 L26 A50 V51 Y57 F58 F65 I122I7-L54 HydrophobicContact CD1-CB 4.32Å; I7-L54 HydrophobicContact CD1-CD1 3.96Å; L14-L54 HydrophobicContact CD1-CD1 4.38Å; L16-L54 HydrophobicContact CD1-CD1 4.1Å; L16-L54 HydrophobicContact CD2-CD1 4.13Å; L16-L54 HydrophobicContact CG-CD1 4.44Å; L26-L54 HydrophobicContact CD1-CD1 4.25Å; L26-L54 HydrophobicContact CD2-CD1 4.09Å; L26-L54 HydrophobicContact CD2-CD2 4.1Å; A50-L54 WeakPolarHBondContact O-CB 3.22Å; A50-L54 WeakPolarHBondContact O-CG 3.39Å; A50-L54 PolarHBondContact O-N 3.27Å; V51-L54 PolarHBondContact O-N 2.93Å; L54-Y57 PolarHBondContact O-N 3.05Å; L54-F58 WeakPolarHBondContact O-CD2 3.47Å; L54-F58 PolarHBondContact O-N 3.12Å; L54-F65 HydrophobicContact CD2-CE1 4.13Å; L54-F65 HydrophobicContact CD2-CZ 4.23Å; L54-F65 HydrophobicContact CG-CE1 4.43Å; L54-I122 HydrophobicContact CD2-CB 4.44Å; L54-I122 HydrophobicContact CD2-CD1 3.93Å; L54-I122 HydrophobicContact CD2-CG2 4.18Å
55N98.6Very high98Very high82 Ų8247.1 Ų47.144%0.43928%0.284SS..Hα-helixtrans-61-47.6175.5-67.5-26.3000110.9V51 D52 Q53 Y57 F58 A59V51-N55 VanDerWaalsContact O-CG 3.25Å; V51-N55 PolarHBondContact O-N 3.15Å; V51-N55 PolarHBondContact O-ND2 3.4Å; D52-N55 PolarHBondContact O-N 2.99Å; Q53-N55 VanDerWaalsContact C-N 3.35Å; N55-Y57 VanDerWaalsContact C-N 3.33Å; N55-Y57 PolarHBondContact O-N 3.17Å; N55-F58 PolarHBondContact O-N 3.12Å; N55-A59 WeakPolarHBondContact O-CB 3.23Å; N55-A59 PolarHBondContact O-N 3.21Å
56A98.5Very high98.1Very high21 Ų2151.4 Ų51.417%0.17429%0.294CS..Hα-helixtrans-63.2-36.2176.800000112.7D52 Q53 A59 G60 E61 L62D52-A56 PolarHBondContact O-N 3.45Å; Q53-A56 PolarHBondContact O-N 3.4Å; A56-A59 PolarHBondContact O-N 3.22Å; A56-G60 PolarHBondContact O-N 2.8Å; A56-G60 VanDerWaalsContact O-N 3.16Å; A56-E61 HydrophobicContact CB-CB 4.34Å; A56-E61 PolarHBondContact O-N 3.44Å; A56-L62 HydrophobicContact CB-CB 3.69Å; A56-L62 HydrophobicContact CB-CD1 4.41Å; A56-L62 PolarHBondContact O-N 3.22Å
57Y98.7Very high98.1Very high0 Ų052.3 Ų52.30%030%0.299CS..Hα-helixtrans-62.2-48.5174.7169.5-93.5000111.3Q53 L54 N55 A59 G60 F65 Y89 I122 L149 L152 E153Q53-Y57 WeakPolarHBondContact O-CB 3.12Å; Q53-Y57 PolarHBondContact O-N 2.77Å; L54-Y57 PolarHBondContact O-N 3.05Å; N55-Y57 VanDerWaalsContact C-N 3.33Å; N55-Y57 PolarHBondContact O-N 3.17Å; Y57-A59 PolarHBondContact O-N 3.24Å; Y57-G60 PolarHBondContact O-N 2.82Å; Y57-F65 HydrophobicContact CD1-CZ 4.5Å; Y57-F65 AromaticContact CD2-CE2 3.89Å; Y57-F65 HydrophobicContact CD2-CE2 3.89Å; Y57-F65 AromaticContact CD2-CZ 3.81Å; Y57-F65 HydrophobicContact CD2-CZ 3.81Å; Y57-F65 HydrophobicContact CE2-CE2 4.4Å; Y57-F65 HydrophobicContact CG-CE2 4.3Å; Y57-F65 AromaticContact CG-CZ 3.74Å; Y57-F65 HydrophobicContact CG-CZ 3.74Å; Y57-Y89 HydrophobicContact CD2-CD2 4.44Å; Y57-Y89 AromaticContact CD2-CE2 3.97Å; Y57-Y89 HydrophobicContact CD2-CE2 3.97Å; Y57-Y89 AromaticContact CE2-CD2 3.99Å; Y57-Y89 HydrophobicContact CE2-CD2 3.99Å; Y57-Y89 AromaticContact CE2-CE2 3.59Å; Y57-Y89 HydrophobicContact CE2-CE2 3.59Å; Y57-I122 HydrophobicContact CD1-CG2 3.97Å; Y57-I122 HydrophobicContact CE1-CG2 3.69Å; Y57-I122 HydrophobicContact CE2-CG2 4.32Å; Y57-I122 HydrophobicContact CG-CG2 4.42Å; Y57-L149 HydrophobicContact CE1-CD2 3.76Å; Y57-L152 HydrophobicContact CD1-CD2 4.14Å; Y57-L152 HydrophobicContact CE1-CD2 3.61Å; Y57-E153 HydrophobicContact CE2-CG 4.39Å; Y57-E153 PolarHBondContact OH-OE1 3.26Å
58F98.2Very high98.1Very high34 Ų3457.1 Ų57.115%0.14932%0.321CS..Hα-helixtrans-69-23.7177.6-75-64.6000113.2P10 I11 L14 L54 N55 G60 I122 L149 L152P10-F58 HydrophobicContact CB-CD1 4.21Å; P10-F58 HydrophobicContact CB-CE1 4.47Å; P10-F58 HydrophobicContact CG-CB 4.05Å; P10-F58 HydrophobicContact CG-CD1 3.69Å; P10-F58 HydrophobicContact CG-CE1 4.33Å; P10-F58 HydrophobicContact CG-CG 3.91Å; I11-F58 HydrophobicContact CD1-CZ 4.26Å; I11-F58 HydrophobicContact CG1-CE1 4.33Å; I11-F58 HydrophobicContact CG1-CZ 3.98Å; I11-F58 HydrophobicContact CG2-CE1 4.32Å; L14-F58 HydrophobicContact CD1-CE2 3.71Å; L14-F58 HydrophobicContact CD1-CZ 4.18Å; L54-F58 WeakPolarHBondContact O-CD2 3.47Å; L54-F58 PolarHBondContact O-N 3.12Å; N55-F58 PolarHBondContact O-N 3.12Å; F58-G60 VanDerWaalsContact C-N 3.27Å; F58-I122 HydrophobicContact CE2-CD1 4.09Å; F58-I122 HydrophobicContact CZ-CD1 3.74Å; F58-L149 HydrophobicContact CE1-CD2 3.81Å; F58-L149 HydrophobicContact CZ-CD2 4.24Å; F58-L152 HydrophobicContact CD1-CD2 3.95Å; F58-L152 HydrophobicContact CE1-CD2 4.47Å
59A97.5Very high98.2Very high62 Ų6256.1 Ų56.151%0.51231%0.31SS..THydrogen-bonded Turntrans-76.6-10.3170.600000113.5N55 A56 Y57 E61N55-A59 WeakPolarHBondContact O-CB 3.23Å; N55-A59 PolarHBondContact O-N 3.21Å; A56-A59 PolarHBondContact O-N 3.22Å; Y57-A59 PolarHBondContact O-N 3.24Å; A59-E61 VanDerWaalsContact C-N 3.3Å; A59-E61 HydrophobicContact CB-CG 3.97Å
60G96.6Very high98.2Very high25 Ų2557.1 Ų57.126%0.25831%0.307SS..THydrogen-bonded Turntrans79.79.8-176.500000114.5A56 Y57 F58A56-G60 PolarHBondContact O-N 2.8Å; A56-G60 VanDerWaalsContact O-N 3.16Å; Y57-G60 PolarHBondContact O-N 2.82Å; F58-G60 VanDerWaalsContact C-N 3.27Å
61E97Very high98.1Very high150 Ų15058.2 Ų58.270%0.70131%0.312SS*.  trans-89.6-26.7-175.9-63.1168.8-179.700112.2A56 A59A56-E61 HydrophobicContact CB-CB 4.34Å; A56-E61 PolarHBondContact O-N 3.44Å; A59-E61 VanDerWaalsContact C-N 3.3Å; A59-E61 HydrophobicContact CB-CG 3.97Å
62L98.2Very high98Very high27 Ų2765 Ų6514%0.14134%0.337CS..  trans-113.3133.7-178.4-178.2142.3000112Q53 A56 E64 F65Q53-L62 HydrophobicContact CB-CD1 3.73Å; Q53-L62 HydrophobicContact CG-CD1 3.64Å; A56-L62 HydrophobicContact CB-CB 3.69Å; A56-L62 HydrophobicContact CB-CD1 4.41Å; A56-L62 PolarHBondContact O-N 3.22Å; L62-E64 WeakPolarHBondContact CD2-O 3.42Å; L62-E64 WeakPolarHBondContact CG-O 3.48Å; L62-F65 HydrophobicContact CD2-CD1 3.87Å; L62-F65 HydrophobicContact CD2-CD2 4.13Å; L62-F65 HydrophobicContact CD2-CE1 3.8Å; L62-F65 HydrophobicContact CD2-CE2 4.07Å; L62-F65 HydrophobicContact CD2-CG 4.03Å; L62-F65 HydrophobicContact CD2-CZ 3.91Å
63T97.8Very high97.9Very high35 Ų3561.6 Ų61.622%0.21533%0.326CS..  trans-121.8-13.7176.5520000115.7Y89T63-Y89 HydrophobicContact CG2-CD1 3.72Å; T63-Y89 HydrophobicContact CG2-CD2 3.68Å; T63-Y89 HydrophobicContact CG2-CE1 3.92Å; T63-Y89 HydrophobicContact CG2-CE2 3.83Å; T63-Y89 HydrophobicContact CG2-CG 3.61Å
64E98.4Very high97.9Very high169 Ų16963.9 Ų63.979%0.7934%0.343SS*.SBendtrans-131.9135.1175.9-66.6-177.5-169.900108.9L62L62-E64 WeakPolarHBondContact CD2-O 3.42Å; L62-E64 WeakPolarHBondContact CG-O 3.48Å
65F98.6Very high97.9Very high47 Ų4769 Ų6921%0.20637%0.371CS..  trans-95.9139.4-179.9-72.3-85.8000110.5Q53 L54 Y57 L62 V67 I122 I123Q53-F65 HydrophobicContact CB-CD1 3.87Å; Q53-F65 HydrophobicContact CB-CE1 4.03Å; Q53-F65 VanDerWaalsContact OE1-CA 3.29Å; L54-F65 HydrophobicContact CD2-CE1 4.13Å; L54-F65 HydrophobicContact CD2-CZ 4.23Å; L54-F65 HydrophobicContact CG-CE1 4.43Å; Y57-F65 HydrophobicContact CD1-CZ 4.5Å; Y57-F65 AromaticContact CD2-CE2 3.89Å; Y57-F65 HydrophobicContact CD2-CE2 3.89Å; Y57-F65 AromaticContact CD2-CZ 3.81Å; Y57-F65 HydrophobicContact CD2-CZ 3.81Å; Y57-F65 HydrophobicContact CE2-CE2 4.4Å; Y57-F65 HydrophobicContact CG-CE2 4.3Å; Y57-F65 AromaticContact CG-CZ 3.74Å; Y57-F65 HydrophobicContact CG-CZ 3.74Å; L62-F65 HydrophobicContact CD2-CD1 3.87Å; L62-F65 HydrophobicContact CD2-CD2 4.13Å; L62-F65 HydrophobicContact CD2-CE1 3.8Å; L62-F65 HydrophobicContact CD2-CE2 4.07Å; L62-F65 HydrophobicContact CD2-CG 4.03Å; L62-F65 HydrophobicContact CD2-CZ 3.91Å; F65-V67 HydrophobicContact CB-CG2 4.43Å; F65-I122 HydrophobicContact CE2-CG2 4.08Å; F65-I122 HydrophobicContact CZ-CG2 3.89Å; F65-I123 HydrophobicContact CB-CG2 4.04Å; F65-I123 HydrophobicContact CD1-CD1 4.4Å; F65-I123 HydrophobicContact CD1-CG1 3.95Å; F65-I123 HydrophobicContact CD2-CB 4.49Å; F65-I123 HydrophobicContact CD2-CG1 4.25Å; F65-I123 HydrophobicContact CD2-CG2 4.43Å; F65-I123 HydrophobicContact CE1-CG1 4.08Å; F65-I123 HydrophobicContact CE2-CG1 4.37Å; F65-I123 HydrophobicContact CG-CG1 4.04Å; F65-I123 HydrophobicContact CG-CG2 4.21Å; F65-I123 HydrophobicContact CZ-CG1 4.28Å
66D98.5Very high97.9Very high142 Ų14267.9 Ų67.976%0.75936%0.362SS*.  trans-116.686169.6-174.14.7000109.1Q53Q53-D66 PolarHBondContact NE2-O 3.32Å
67V98.1Very high97.9Very high31 Ų3168.5 Ų68.519%0.18836%0.361CS..  trans-141.2135.1-174.3-175.80000109.9L23 A50 F65 L69 I123L23-V67 HydrophobicContact CD1-CG1 3.83Å; L23-V67 HydrophobicContact CG-CG1 4.26Å; A50-V67 HydrophobicContact CB-CG1 4.07Å; A50-V67 HydrophobicContact CB-CG2 4.15Å; F65-V67 HydrophobicContact CB-CG2 4.43Å; V67-L69 HydrophobicContact CB-CD2 4.31Å; V67-L69 HydrophobicContact CG1-CD2 4Å; V67-L69 PolarHBondContact O-N 3.38Å; V67-I123 HydrophobicContact CB-CD1 4.47Å; V67-I123 HydrophobicContact CG1-CD1 4.47Å; V67-I123 HydrophobicContact CG2-CD1 4.3Å
68E98Very high97.8Very high115 Ų11573 Ų7354%0.53738%0.382SS..  trans-72.6124.3174.8-62.5-178.5138.600111.1S21 V22 L23S21-E68 PolarHBondContact OG-OE2 3.47Å; V22-E68 HydrophobicContact CB-CB 4.44Å; V22-E68 HydrophobicContact CG1-CB 4.38Å; V22-E68 HydrophobicContact CG2-CB 4.04Å; L23-E68 PolarHBondContact N-O 3.13Å
69L98.2Very high97.9Very high51 Ų5176.2 Ų76.227%0.26739%0.393SS..BIsolated β-bridgetrans-119.8137.1-177.3-49.7-178.1000111.8L23 V67 L71 I120 I123 V124L23-L69 HydrophobicContact CB-CD2 4.05Å; V67-L69 HydrophobicContact CB-CD2 4.31Å; V67-L69 HydrophobicContact CG1-CD2 4Å; V67-L69 PolarHBondContact O-N 3.38Å; L69-L71 HydrophobicContact CB-CG 4.41Å; L69-I120 HydrophobicContact CB-CD1 4.16Å; L69-I120 HydrophobicContact CD2-CD1 3.85Å; L69-I120 HydrophobicContact CD2-CG2 4.29Å; L69-I120 HydrophobicContact CG-CD1 4.41Å; L69-I123 HydrophobicContact CD1-CG2 3.97Å; L69-I123 HydrophobicContact CD2-CG2 4.21Å; L69-V124 HydrophobicContact CD1-CG2 4.08Å
70D97.6Very high97.9Very high56 Ų5673.2 Ų73.230%0.29937%0.369SS..  trans-116.993.6166.9173.917.6000109.4V22 L23 T24 R72V22-D70 HydrophobicContact CG1-CB 3.67Å; L23-D70 PolarHBondContact O-N 3.15Å; T24-D70 HydrophobicContact CG2-CB 4.07Å; D70-R72 PolarHBondContact O-N 2.72Å; D70-R72 IonicContact OD1-NE 3.66Å; D70-R72 IonicContact OD2-CZ 3.26Å; D70-R72 IonicContact OD2-NE 2.8Å; D70-R72 PolarHBondContact OD2-NE 3.42Å; D70-R72 IonicContact OD2-NH2 3.8Å; D70-R72 PolarHBondContact OD2-NH2 3.49Å
71L96.9Very high98Very high30 Ų3072.2 Ų72.216%0.15736%0.357CS..  trans-87.9100-176.7-65.9176.4000111.4L69 W81 P119 I120 V124L69-L71 HydrophobicContact CB-CG 4.41Å; L71-W81 HydrophobicContact CB-CE3 3.97Å; L71-W81 HydrophobicContact CB-CZ3 4.34Å; L71-W81 HydrophobicContact CD1-CB 4.04Å; L71-P119 HydrophobicContact CD2-CG 3.92Å; L71-I120 HydrophobicContact CD2-CB 4.31Å; L71-I120 HydrophobicContact CD2-CD1 3.57Å; L71-I120 HydrophobicContact CD2-CG1 3.87Å; L71-V124 HydrophobicContact CD1-CG2 4.12Å; L71-V124 HydrophobicContact CD2-CG2 3.98Å
72R96.1Very high98.1Very high147 Ų14772.5 Ų72.556%0.55536%0.356SS*.  trans-94.8121.4-179.3-59.2-177.4-171.7176.72.3112.1D70 W81D70-R72 PolarHBondContact O-N 2.72Å; D70-R72 IonicContact OD1-NE 3.66Å; D70-R72 IonicContact OD2-CZ 3.26Å; D70-R72 IonicContact OD2-NE 2.8Å; D70-R72 PolarHBondContact OD2-NE 3.42Å; D70-R72 IonicContact OD2-NH2 3.8Å; D70-R72 PolarHBondContact OD2-NH2 3.49Å; R72-W81 WeakPolarHBondContact O-CH2 3.35Å; R72-W81 WeakPolarHBondContact O-CZ3 3.19Å
73G96.9Very high98.1Very high33 Ų3371.4 Ų71.434%0.3435%0.351SS..SBendtrans-177.5-179.117800000111.6Q78G73-Q78 PolarHBondContact O-NE2 2.95Å; G73-Q78 VanDerWaalsContact O-NE2 3.11Å
74T98.4Very high98.1Very high83 Ų8369.7 Ų69.751%0.50934%0.341SS..  trans-59.4158.5172.262.60000111.5F76 Q77 Q78T74-F76 VanDerWaalsContact C-N 3.26Å; T74-F76 PolarHBondContact O-N 3.45Å; T74-Q77 WeakPolarHBondContact O-CB 3.09Å; T74-Q77 PolarHBondContact O-N 2.88Å; T74-Q77 WeakPolarHBondContact OG1-CB 3.48Å; T74-Q77 VanDerWaalsContact OG1-CG 3.3Å; T74-Q77 WeakPolarHBondContact OG1-CG 3.06Å; T74-Q77 PolarHBondContact OG1-N 3.48Å; T74-Q77 PolarHBondContact OG1-OE1 3Å; T74-Q78 PolarHBondContact O-N 3.34Å
75D98.4Very high98.2Very high110 Ų11065.6 Ų65.659%0.58832%0.324SS*.Hα-helixtrans-51.9-45.6176.5178.275.4000112.2Q77 Q78 R79D75-Q77 PolarHBondContact O-N 3.21Å; D75-Q78 PolarHBondContact O-N 3.09Å; D75-R79 WeakPolarHBondContact O-CG 3.36Å; D75-R79 PolarHBondContact O-N 3.48Å; D75-R79 VanDerWaalsContact OD2-CD 3.27Å; D75-R79 WeakPolarHBondContact OD2-CD 3.41Å; D75-R79 IonicContact OD2-NH1 3.64Å
76F98.6Very high98.2Very high57 Ų5767.2 Ų67.225%0.2534%0.337CS..Hα-helixtrans-61.3-43.6178-173.2-91.5000112.2T74 R79 V80 I102 A104 A107 A110 V111 A114T74-F76 VanDerWaalsContact C-N 3.26Å; T74-F76 PolarHBondContact O-N 3.45Å; F76-R79 PolarHBondContact O-N 3.07Å; F76-V80 HydrophobicContact CD1-CG2 4.16Å; F76-V80 HydrophobicContact CE1-CG2 3.74Å; F76-V80 HydrophobicContact CZ-CG2 4.13Å; F76-V80 WeakPolarHBondContact O-CG2 3.25Å; F76-V80 PolarHBondContact O-N 3.18Å; F76-I102 HydrophobicContact CE2-CD1 3.79Å; F76-I102 HydrophobicContact CZ-CD1 3.94Å; F76-A104 HydrophobicContact CE2-CB 4.42Å; F76-A107 HydrophobicContact CZ-CB 4.35Å; F76-A110 HydrophobicContact CE1-CB 3.82Å; F76-A110 HydrophobicContact CZ-CB 3.68Å; F76-V111 HydrophobicContact CZ-CG2 4.25Å; F76-A114 HydrophobicContact CD1-CB 4.15Å; F76-A114 HydrophobicContact CE1-CB 4.06Å
77Q98.4Very high98.2Very high35 Ų3560.6 Ų60.616%0.16430%0.302CS..Hα-helixtrans-61.9-46.1176.2-79.7166.5-32.700111.7T74 D75 R79 V80 W81 A114T74-Q77 WeakPolarHBondContact O-CB 3.09Å; T74-Q77 PolarHBondContact O-N 2.88Å; T74-Q77 WeakPolarHBondContact OG1-CB 3.48Å; T74-Q77 VanDerWaalsContact OG1-CG 3.3Å; T74-Q77 WeakPolarHBondContact OG1-CG 3.06Å; T74-Q77 PolarHBondContact OG1-N 3.48Å; T74-Q77 PolarHBondContact OG1-OE1 3Å; D75-Q77 PolarHBondContact O-N 3.21Å; Q77-R79 VanDerWaalsContact C-N 3.33Å; Q77-R79 PolarHBondContact O-N 2.69Å; Q77-V80 PolarHBondContact O-N 2.83Å; Q77-W81 HydrophobicContact CB-CD2 4.24Å; Q77-W81 HydrophobicContact CB-CE3 4.3Å; Q77-W81 HydrophobicContact CB-CH2 3.74Å; Q77-W81 HydrophobicContact CB-CZ2 3.62Å; Q77-W81 HydrophobicContact CB-CZ3 4.07Å; Q77-W81 HydrophobicContact CG-CH2 4.31Å; Q77-W81 HydrophobicContact CG-CZ2 3.92Å; Q77-W81 VanDerWaalsContact O-CD2 3.23Å; Q77-W81 PolarHBondContact O-N 2.86Å; Q77-A114 HydrophobicContact CG-CB 4.01Å
78Q98.3Very high98.2Very high93 Ų9361.8 Ų61.844%0.43531%0.31SS..Hα-helixtrans-62.2-40.9179.3-68.8-16640.600112G73 T74 D75 V80 W81 K82G73-Q78 PolarHBondContact O-NE2 2.95Å; G73-Q78 VanDerWaalsContact O-NE2 3.11Å; T74-Q78 PolarHBondContact O-N 3.34Å; D75-Q78 PolarHBondContact O-N 3.09Å; Q78-V80 PolarHBondContact O-N 3.35Å; Q78-W81 HydrophobicContact CG-CE3 4.35Å; Q78-W81 HydrophobicContact CG-CZ3 4.39Å; Q78-W81 PolarHBondContact O-N 2.94Å; Q78-K82 VanDerWaalsContact O-CB 3.27Å; Q78-K82 WeakPolarHBondContact O-CB 3.46Å; Q78-K82 PolarHBondContact O-N 3.06Å
79R98.6Very high98.2Very high102 Ų10258 Ų5839%0.38529%0.291SS..Hα-helixtrans-61.1-43.8174.4-72.3167.764.5-171.23.9112D75 F76 Q77 A83 I102D75-R79 WeakPolarHBondContact O-CG 3.36Å; D75-R79 PolarHBondContact O-N 3.48Å; D75-R79 VanDerWaalsContact OD2-CD 3.27Å; D75-R79 WeakPolarHBondContact OD2-CD 3.41Å; D75-R79 IonicContact OD2-NH1 3.64Å; F76-R79 PolarHBondContact O-N 3.07Å; Q77-R79 VanDerWaalsContact C-N 3.33Å; Q77-R79 PolarHBondContact O-N 2.69Å; R79-A83 PolarHBondContact O-N 3.13Å; R79-A83 VanDerWaalsContact O-N 3.08Å; R79-I102 HydrophobicContact CB-CG2 4.4Å; R79-I102 PolarHBondContact NH2-O 3.48Å
80V98.7Very high98.2Very high0 Ų057.6 Ų57.60%030%0.3CS..Hα-helixtrans-61.4-52.5174.7169.80000110.6F76 Q77 Q78 K82 A83 L84 I98 I102 V111 A114F76-V80 HydrophobicContact CD1-CG2 4.16Å; F76-V80 HydrophobicContact CE1-CG2 3.74Å; F76-V80 HydrophobicContact CZ-CG2 4.13Å; F76-V80 WeakPolarHBondContact O-CG2 3.25Å; F76-V80 PolarHBondContact O-N 3.18Å; Q77-V80 PolarHBondContact O-N 2.83Å; Q78-V80 PolarHBondContact O-N 3.35Å; V80-K82 VanDerWaalsContact C-N 3.29Å; V80-K82 PolarHBondContact O-N 2.75Å; V80-A83 WeakPolarHBondContact O-CA 3.46Å; V80-A83 WeakPolarHBondContact O-CB 3.36Å; V80-A83 PolarHBondContact O-N 2.77Å; V80-L84 HydrophobicContact CG1-CD1 4.48Å; V80-L84 HydrophobicContact CG1-CG 4.43Å; V80-L84 WeakPolarHBondContact O-CG 3.35Å; V80-L84 PolarHBondContact O-N 3.33Å; V80-I98 HydrophobicContact CG1-CG2 4.48Å; V80-I102 HydrophobicContact CG2-CD1 3.75Å; V80-V111 HydrophobicContact CG1-CG1 4.02Å; V80-V111 HydrophobicContact CG2-CG1 4.38Å; V80-V111 HydrophobicContact CG2-CG2 4.13Å; V80-A114 HydrophobicContact CB-CB 4.1Å; V80-A114 HydrophobicContact CG1-CB 4.08Å; V80-A114 HydrophobicContact CG2-CB 3.99Å
81W98.5Very high98.2Very high4 Ų458.9 Ų58.92%0.01530%0.304CS..Hα-helixtrans-63.1-34.8-177.6-56.9-28.6000112.6L71 R72 Q77 Q78 L84 L85 A114 H117 P119 V124L71-W81 HydrophobicContact CB-CE3 3.97Å; L71-W81 HydrophobicContact CB-CZ3 4.34Å; L71-W81 HydrophobicContact CD1-CB 4.04Å; R72-W81 WeakPolarHBondContact O-CH2 3.35Å; R72-W81 WeakPolarHBondContact O-CZ3 3.19Å; Q77-W81 HydrophobicContact CB-CD2 4.24Å; Q77-W81 HydrophobicContact CB-CE3 4.3Å; Q77-W81 HydrophobicContact CB-CH2 3.74Å; Q77-W81 HydrophobicContact CB-CZ2 3.62Å; Q77-W81 HydrophobicContact CB-CZ3 4.07Å; Q77-W81 HydrophobicContact CG-CH2 4.31Å; Q77-W81 HydrophobicContact CG-CZ2 3.92Å; Q77-W81 VanDerWaalsContact O-CD2 3.23Å; Q77-W81 PolarHBondContact O-N 2.86Å; Q78-W81 HydrophobicContact CG-CE3 4.35Å; Q78-W81 HydrophobicContact CG-CZ3 4.39Å; Q78-W81 PolarHBondContact O-N 2.94Å; W81-L84 WeakPolarHBondContact O-CB 3.34Å; W81-L84 PolarHBondContact O-N 2.77Å; W81-L85 PolarHBondContact O-N 3.27Å; W81-A114 PolarHBondContact NE1-O 3.27Å; W81-A114 VanDerWaalsContact NE1-O 3.09Å; W81-H117 HydrophobicContact CZ2-CB 4.38Å; W81-H117 WeakPolarHBondContact CZ2-O 3.33Å; W81-P119 HydrophobicContact CH2-CG 4.16Å; W81-P119 HydrophobicContact CZ3-CG 4.24Å; W81-V124 HydrophobicContact CB-CG1 4.07Å
82K98.5Very high98.3Very high155 Ų15560.6 Ų60.667%0.67432%0.316SS*.Hα-helixtrans-63-41.1171.3-173.6175.3-178.8176.70112.2Q78 V80 L84 L85Q78-K82 VanDerWaalsContact O-CB 3.27Å; Q78-K82 WeakPolarHBondContact O-CB 3.46Å; Q78-K82 PolarHBondContact O-N 3.06Å; V80-K82 VanDerWaalsContact C-N 3.29Å; V80-K82 PolarHBondContact O-N 2.75Å; K82-L84 VanDerWaalsContact C-N 3.35Å; K82-L85 PolarHBondContact O-N 3.47Å
83A98.8Very high98.4Very high4 Ų457 Ų573%0.03330%0.302CS..Hα-helixtrans-68-33174.500000112.5R79 V80 L85 T86 I98 Q101 I102R79-A83 PolarHBondContact O-N 3.13Å; R79-A83 VanDerWaalsContact O-N 3.08Å; V80-A83 WeakPolarHBondContact O-CA 3.46Å; V80-A83 WeakPolarHBondContact O-CB 3.36Å; V80-A83 PolarHBondContact O-N 2.77Å; A83-L85 VanDerWaalsContact C-N 3.3Å; A83-L85 PolarHBondContact O-N 2.78Å; A83-T86 PolarHBondContact O-N 3.26Å; A83-T86 VanDerWaalsContact O-N 3.15Å; A83-T86 PolarHBondContact O-OG1 2.96Å; A83-I98 HydrophobicContact CB-CD1 4.37Å; A83-I98 HydrophobicContact CB-CG2 4.12Å; A83-Q101 HydrophobicContact CB-CG 4.41Å; A83-I102 HydrophobicContact CB-CG2 3.71Å
84L98.7Very high98.4Very high0 Ų056.9 Ų56.90%030%0.297CS..Hα-helixtrans-60.5-40.6174.5-63.6178.9000111.8V80 W81 K82 T86 I87 N115 V124 P125 C126 V129V80-L84 HydrophobicContact CG1-CD1 4.48Å; V80-L84 HydrophobicContact CG1-CG 4.43Å; V80-L84 WeakPolarHBondContact O-CG 3.35Å; V80-L84 PolarHBondContact O-N 3.33Å; W81-L84 WeakPolarHBondContact O-CB 3.34Å; W81-L84 PolarHBondContact O-N 2.77Å; K82-L84 VanDerWaalsContact C-N 3.35Å; L84-T86 PolarHBondContact O-N 3.39Å; L84-T86 VanDerWaalsContact O-N 3.12Å; L84-I87 HydrophobicContact CD2-CD1 4Å; L84-I87 WeakPolarHBondContact O-CB 3.44Å; L84-I87 WeakPolarHBondContact O-CG1 3.42Å; L84-I87 PolarHBondContact O-N 2.62Å; L84-N115 WeakPolarHBondContact CD1-OD1 3.31Å; L84-V124 HydrophobicContact CB-CG1 3.85Å; L84-V124 HydrophobicContact CD1-CG1 3.81Å; L84-V124 HydrophobicContact CG-CG1 4.45Å; L84-P125 HydrophobicContact CB-CG 4.41Å; L84-P125 WeakPolarHBondContact O-CD 3.34Å; L84-P125 WeakPolarHBondContact O-CG 3.34Å; L84-C126 HydrophobicContact CD1-CB 4.14Å; L84-V129 HydrophobicContact CD2-CG2 3.27Å
85L98.6Very high98.4Very high83 Ų8354.5 Ų54.544%0.43528%0.278SS..THydrogen-bonded Turntrans-62.2-17.3178.6-73.5167000113.5W81 K82 A83 I87 I123 V124W81-L85 PolarHBondContact O-N 3.27Å; K82-L85 PolarHBondContact O-N 3.47Å; A83-L85 VanDerWaalsContact C-N 3.3Å; A83-L85 PolarHBondContact O-N 2.78Å; L85-I87 VanDerWaalsContact C-N 3.33Å; L85-I123 WeakPolarHBondContact CD2-O 3.4Å; L85-V124 HydrophobicContact CD2-CG2 4.11Å; L85-V124 HydrophobicContact CG-CG2 4.34Å
86T98.7Very high98.3Very high80 Ų8050.5 Ų50.549%0.49126%0.263SS..THydrogen-bonded Turntrans-87.6-0.6176.974.70000113.4A83 L84 P88 Q101A83-T86 PolarHBondContact O-N 3.26Å; A83-T86 VanDerWaalsContact O-N 3.15Å; A83-T86 PolarHBondContact O-OG1 2.96Å; L84-T86 PolarHBondContact O-N 3.39Å; L84-T86 VanDerWaalsContact O-N 3.12Å; T86-P88 WeakPolarHBondContact O-CD 3.36Å; T86-Q101 PolarHBondContact OG1-NE2 2.76Å
87I98.7Very high98.3Very high3 Ų352.2 Ų52.22%0.01527%0.272CS..SBendtrans-86.4114.8178.9-50.7171.5000108.7L84 L85 E91 R93 I98 R128 V129L84-I87 HydrophobicContact CD2-CD1 4Å; L84-I87 WeakPolarHBondContact O-CB 3.44Å; L84-I87 WeakPolarHBondContact O-CG1 3.42Å; L84-I87 PolarHBondContact O-N 2.62Å; L85-I87 VanDerWaalsContact C-N 3.33Å; I87-E91 HydrophobicContact CG2-CB 4.3Å; I87-R93 HydrophobicContact CD1-CB 4.23Å; I87-R93 HydrophobicContact CD1-CG 4.15Å; I87-R93 HydrophobicContact CG1-CG 3.97Å; I87-R93 HydrophobicContact CG2-CG 4.26Å; I87-I98 HydrophobicContact CD1-CD1 3.97Å; I87-I98 HydrophobicContact CG1-CD1 4.33Å; I87-R128 HydrophobicContact CB-CB 4.45Å; I87-R128 HydrophobicContact CD1-CB 4.25Å; I87-R128 HydrophobicContact CG2-CB 3.84Å; I87-R128 HydrophobicContact CG2-CG 4.44Å; I87-R128 PolarHBondContact O-NH1 2.91Å; I87-V129 HydrophobicContact CD1-CG2 3.7Å
88P98.5Very high98.3Very high56 Ų5650.5 Ų50.536%0.36426%0.264SS..  trans-61.6160.1-178.3-23.635.3000113.7T86 G90 E91 R128T86-P88 WeakPolarHBondContact O-CD 3.36Å; P88-G90 PolarHBondContact O-N 3.46Å; P88-E91 HydrophobicContact CB-CB 4.38Å; P88-E91 HydrophobicContact CB-CG 4.23Å; P88-E91 HydrophobicContact CG-CG 4.48Å; P88-E91 PolarHBondContact O-N 3.19Å; P88-R128 WeakPolarHBondContact O-CD 3.14Å; P88-R128 PolarHBondContact O-NE 2.96Å; P88-R128 PolarHBondContact O-NH1 3.27Å
89Y98.5Very high98.3Very high35 Ų3546.1 Ų46.114%0.13724%0.243CC..THydrogen-bonded Turntrans-56.8133170.2-177.2-77.7000111.1Y57 T63 E91 E153 R156Y57-Y89 HydrophobicContact CD2-CD2 4.44Å; Y57-Y89 AromaticContact CD2-CE2 3.97Å; Y57-Y89 HydrophobicContact CD2-CE2 3.97Å; Y57-Y89 AromaticContact CE2-CD2 3.99Å; Y57-Y89 HydrophobicContact CE2-CD2 3.99Å; Y57-Y89 AromaticContact CE2-CE2 3.59Å; Y57-Y89 HydrophobicContact CE2-CE2 3.59Å; T63-Y89 HydrophobicContact CG2-CD1 3.72Å; T63-Y89 HydrophobicContact CG2-CD2 3.68Å; T63-Y89 HydrophobicContact CG2-CE1 3.92Å; T63-Y89 HydrophobicContact CG2-CE2 3.83Å; T63-Y89 HydrophobicContact CG2-CG 3.61Å; Y89-E91 PolarHBondContact O-N 3.07Å; Y89-E153 HydrophobicContact CD1-CB 4.21Å; Y89-E153 HydrophobicContact CD1-CG 4.39Å; Y89-E153 HydrophobicContact CD2-CG 3.94Å; Y89-E153 HydrophobicContact CE1-CB 3.78Å; Y89-E153 HydrophobicContact CE1-CG 4.03Å; Y89-E153 WeakPolarHBondContact CE1-O 3.28Å; Y89-E153 HydrophobicContact CE2-CB 4.27Å; Y89-E153 HydrophobicContact CE2-CG 3.57Å; Y89-E153 HydrophobicContact CG-CG 4.35Å; Y89-E153 WeakPolarHBondContact OH-CA 3.44Å; Y89-R156 HydrophobicContact CE1-CB 4.02Å; Y89-R156 HydrophobicContact CE1-CG 4.4Å
90G97.8Very high98.3Very high44 Ų4445.9 Ų45.945%0.45425%0.25SC..THydrogen-bonded Turntrans79.4-3.6179.600000114.7P88 E153P88-G90 PolarHBondContact O-N 3.46Å; G90-E153 PolarHBondContact N-OE2 3.29Å
91E98.1Very high98.3Very high82 Ų8250.4 Ų50.438%0.38327%0.271SS..  trans-101.3160.4175.7-72.6-167.6-148.400112.8I87 P88 Y89 R93 R128I87-E91 HydrophobicContact CG2-CB 4.3Å; P88-E91 HydrophobicContact CB-CB 4.38Å; P88-E91 HydrophobicContact CB-CG 4.23Å; P88-E91 HydrophobicContact CG-CG 4.48Å; P88-E91 PolarHBondContact O-N 3.19Å; Y89-E91 PolarHBondContact O-N 3.07Å; E91-R93 IonicContact OE2-CZ 3.29Å; E91-R93 VanDerWaalsContact OE2-CZ 3.29Å; E91-R93 IonicContact OE2-NH1 2.79Å; E91-R93 PolarHBondContact OE2-NH1 2.96Å; E91-R93 IonicContact OE2-NH2 2.82Å; E91-R93 PolarHBondContact OE2-NH2 2.91Å; E91-R128 WeakPolarHBondContact O-CB 3.33Å; E91-R128 WeakPolarHBondContact O-CD 3.37Å; E91-R128 WeakPolarHBondContact O-CG 3.49Å
92T98.1Very high98.3Very high67 Ų6751.1 Ų51.141%0.41128%0.275SS..  trans-129.9158.3173.2630000111.5R128 I130 L150T92-R128 CarbonylContact C-O 3.52Å; T92-R128 WeakPolarHBondContact CA-O 3.32Å; T92-R128 VanDerWaalsContact CB-O 3.23Å; T92-R128 WeakPolarHBondContact CB-O 3.47Å; T92-I130 HydrophobicContact CG2-CD1 3.91Å; T92-L150 HydrophobicContact CG2-CD2 3.9Å
93R98Very high98.3Very high70 Ų7046.4 Ų46.426%0.26427%0.271SS..EExtended strand (participates in β ladder)trans-130.4158.1168.5-64.2-64.6179.2-88.3-1.3109.6I87 E91 E97 I98 R128 V129 I130I87-R93 HydrophobicContact CD1-CB 4.23Å; I87-R93 HydrophobicContact CD1-CG 4.15Å; I87-R93 HydrophobicContact CG1-CG 3.97Å; I87-R93 HydrophobicContact CG2-CG 4.26Å; E91-R93 IonicContact OE2-CZ 3.29Å; E91-R93 VanDerWaalsContact OE2-CZ 3.29Å; E91-R93 IonicContact OE2-NH1 2.79Å; E91-R93 PolarHBondContact OE2-NH1 2.96Å; E91-R93 IonicContact OE2-NH2 2.82Å; E91-R93 PolarHBondContact OE2-NH2 2.91Å; R93-E97 HydrophobicContact CB-CB 4.38Å; R93-I98 HydrophobicContact CB-CD1 4.07Å; R93-I98 HydrophobicContact CB-CG1 4.19Å; R93-I98 HydrophobicContact CG-CD1 4.35Å; R93-R128 PolarHBondContact N-O 3.27Å; R93-V129 CarbonylContact O-C 3.25Å; R93-V129 VanDerWaalsContact O-CA 3.22Å; R93-V129 WeakPolarHBondContact O-CA 3.34Å; R93-I130 PolarHBondContact O-N 3.2Å
94S97.1Very high98.3Very high32 Ų3247.3 Ų47.322%0.22428%0.278CS..EExtended strand (participates in β ladder)trans-83.7157170.169.10000111.5G96 E97 I98 I130S94-G96 PolarHBondContact O-N 3.26Å; S94-E97 WeakPolarHBondContact CA-OE2 3.2Å; S94-E97 WeakPolarHBondContact CB-OE2 3.45Å; S94-E97 PolarHBondContact N-OE2 3.11Å; S94-E97 PolarHBondContact O-N 3.07Å; S94-E97 WeakPolarHBondContact OG-CG 3.42Å; S94-E97 PolarHBondContact OG-N 2.92Å; S94-E97 VanDerWaalsContact OG-N 3.08Å; S94-E97 PolarHBondContact OG-OE2 2.88Å; S94-I98 PolarHBondContact O-N 2.79Å; S94-I130 VanDerWaalsContact CA-O 3.27Å; S94-I130 WeakPolarHBondContact CA-O 3.32Å
95Y97.9Very high98.2Very high32 Ų3252.3 Ų52.313%0.12531%0.31CS..Hα-helixtrans-57.6-28.3170.8-65.2-68.7000112.5A99 V111 N115 V129 T137Y95-A99 WeakPolarHBondContact O-CB 3.49Å; Y95-A99 PolarHBondContact O-N 3.14Å; Y95-V111 HydrophobicContact CD1-CG1 4.1Å; Y95-N115 HydrophobicContact CE1-CB 4.42Å; Y95-V129 HydrophobicContact CD1-CB 4.44Å; Y95-V129 HydrophobicContact CD1-CG1 3.35Å; Y95-V129 HydrophobicContact CD2-CG1 4.42Å; Y95-V129 HydrophobicContact CE1-CB 4.19Å; Y95-V129 HydrophobicContact CE1-CG1 3.53Å; Y95-V129 HydrophobicContact CG-CG1 3.82Å; Y95-T137 PolarHBondContact OH-OG1 2.75Å
96G97.7Very high98.1Very high26 Ų2652 Ų5227%0.26833%0.328SS..Hα-helixtrans-69.9-48.8175.200000112S94 I98 A99 D100S94-G96 PolarHBondContact O-N 3.26Å; G96-I98 VanDerWaalsContact C-N 3.29Å; G96-I98 PolarHBondContact O-N 3.29Å; G96-A99 CarbonylContact O-C 3.52Å; G96-A99 WeakPolarHBondContact O-CA 3.36Å; G96-A99 VanDerWaalsContact O-CB 3.31Å; G96-A99 WeakPolarHBondContact O-CB 3.34Å; G96-A99 PolarHBondContact O-N 3.03Å; G96-D100 PolarHBondContact O-N 3.34Å
97E98.3Very high98.1Very high93 Ų9349.3 Ų49.344%0.43531%0.313SS..Hα-helixtrans-58.7-40.4178.3-75.2162.410800112.4R93 S94 A99 D100 Q101R93-E97 HydrophobicContact CB-CB 4.38Å; S94-E97 WeakPolarHBondContact CA-OE2 3.2Å; S94-E97 WeakPolarHBondContact CB-OE2 3.45Å; S94-E97 PolarHBondContact N-OE2 3.11Å; S94-E97 PolarHBondContact O-N 3.07Å; S94-E97 WeakPolarHBondContact OG-CG 3.42Å; S94-E97 PolarHBondContact OG-N 2.92Å; S94-E97 VanDerWaalsContact OG-N 3.08Å; S94-E97 PolarHBondContact OG-OE2 2.88Å; E97-A99 VanDerWaalsContact C-N 3.34Å; E97-D100 PolarHBondContact O-N 2.8Å; E97-Q101 WeakPolarHBondContact O-CB 3.43Å; E97-Q101 PolarHBondContact O-N 3.14Å
98I98.6Very high98Very high0 Ų050.7 Ų50.70%033%0.325CS..Hα-helixtrans-66.5-38.7174.8-61.1-62.3000111.2V80 A83 I87 R93 S94 G96 D100 Q101 I102 V111 V129V80-I98 HydrophobicContact CG1-CG2 4.48Å; A83-I98 HydrophobicContact CB-CD1 4.37Å; A83-I98 HydrophobicContact CB-CG2 4.12Å; I87-I98 HydrophobicContact CD1-CD1 3.97Å; I87-I98 HydrophobicContact CG1-CD1 4.33Å; R93-I98 HydrophobicContact CB-CD1 4.07Å; R93-I98 HydrophobicContact CB-CG1 4.19Å; R93-I98 HydrophobicContact CG-CD1 4.35Å; S94-I98 PolarHBondContact O-N 2.79Å; G96-I98 VanDerWaalsContact C-N 3.29Å; G96-I98 PolarHBondContact O-N 3.29Å; I98-D100 VanDerWaalsContact C-N 3.32Å; I98-D100 PolarHBondContact O-N 3.07Å; I98-Q101 PolarHBondContact O-N 2.85Å; I98-I102 WeakPolarHBondContact O-CG1 3.45Å; I98-I102 WeakPolarHBondContact O-CG2 3.09Å; I98-I102 PolarHBondContact O-N 3.02Å; I98-V111 HydrophobicContact CB-CG1 3.89Å; I98-V111 HydrophobicContact CG2-CG1 3.54Å; I98-V111 HydrophobicContact CG2-CG2 4.24Å; I98-V129 HydrophobicContact CG1-CG1 4.41Å; I98-V129 HydrophobicContact CG1-CG2 4.14Å
99A98.6Very high97.9Very high0 Ų059 Ų590%035%0.349CS..Hα-helixtrans-62.7-41.3176.400000111.4Y95 G96 E97 I102 G103 A104 A107 V111Y95-A99 WeakPolarHBondContact O-CB 3.49Å; Y95-A99 PolarHBondContact O-N 3.14Å; G96-A99 CarbonylContact O-C 3.52Å; G96-A99 WeakPolarHBondContact O-CA 3.36Å; G96-A99 VanDerWaalsContact O-CB 3.31Å; G96-A99 WeakPolarHBondContact O-CB 3.34Å; G96-A99 PolarHBondContact O-N 3.03Å; E97-A99 VanDerWaalsContact C-N 3.34Å; A99-I102 WeakPolarHBondContact O-CG1 3.26Å; A99-G103 PolarHBondContact O-N 3.4Å; A99-A104 WeakPolarHBondContact CB-O 3.17Å; A99-A104 CarbonylContact O-C 3.6Å; A99-A104 VanDerWaalsContact O-C 3.25Å; A99-A104 WeakPolarHBondContact O-CA 3.34Å; A99-A104 PolarHBondContact O-N 3.05Å; A99-A107 HydrophobicContact CB-CB 4.13Å; A99-V111 HydrophobicContact CB-CG2 3.85Å
100D98.6Very high97.9Very high97 Ų9759.2 Ų59.252%0.51936%0.358SS..Hα-helixtrans-66.7-45.7175.8-64-25.4000111.1G96 E97 I98 I102 G103 P105G96-D100 PolarHBondContact O-N 3.34Å; E97-D100 PolarHBondContact O-N 2.8Å; I98-D100 VanDerWaalsContact C-N 3.32Å; I98-D100 PolarHBondContact O-N 3.07Å; D100-I102 VanDerWaalsContact C-N 3.31Å; D100-I102 PolarHBondContact O-N 3.44Å; D100-G103 PolarHBondContact O-N 3.41Å; D100-P105 WeakPolarHBondContact OD1-CA 3.27Å; D100-P105 WeakPolarHBondContact OD1-CB 3.32Å
101Q98.7Very high97.9Very high96 Ų9657.1 Ų57.145%0.44934%0.337SS..Hα-helixtrans-58.6-40.4178.9179.8180-17.800112.6A83 T86 E97 I98 G103A83-Q101 HydrophobicContact CB-CG 4.41Å; T86-Q101 PolarHBondContact OG1-NE2 2.76Å; E97-Q101 WeakPolarHBondContact O-CB 3.43Å; E97-Q101 PolarHBondContact O-N 3.14Å; I98-Q101 PolarHBondContact O-N 2.85Å; Q101-G103 PolarHBondContact O-N 3.27Å
102I98.5Very high97.8Very high18 Ų1854.2 Ų54.29%0.09233%0.329CS..THydrogen-bonded Turntrans-800.5177.970.4178.2000112.6F76 R79 V80 A83 I98 A99 D100 A104 V111F76-I102 HydrophobicContact CE2-CD1 3.79Å; F76-I102 HydrophobicContact CZ-CD1 3.94Å; R79-I102 HydrophobicContact CB-CG2 4.4Å; R79-I102 PolarHBondContact NH2-O 3.48Å; V80-I102 HydrophobicContact CG2-CD1 3.75Å; A83-I102 HydrophobicContact CB-CG2 3.71Å; I98-I102 WeakPolarHBondContact O-CG1 3.45Å; I98-I102 WeakPolarHBondContact O-CG2 3.09Å; I98-I102 PolarHBondContact O-N 3.02Å; A99-I102 WeakPolarHBondContact O-CG1 3.26Å; D100-I102 VanDerWaalsContact C-N 3.31Å; D100-I102 PolarHBondContact O-N 3.44Å; I102-A104 HydrophobicContact CD1-CB 4.28Å; I102-A104 HydrophobicContact CG1-CB 4Å; I102-V111 HydrophobicContact CD1-CG2 4.22Å
103G98.3Very high97.6Very high57 Ų5757 Ų5759%0.58834%0.341SS*.THydrogen-bonded Turntrans74.933.9-178.900000113.5A99 D100 Q101A99-G103 PolarHBondContact O-N 3.4Å; D100-G103 PolarHBondContact O-N 3.41Å; Q101-G103 PolarHBondContact O-N 3.27Å
104A98.1Very high97.6Very high23 Ų2353.9 Ų53.919%0.1933%0.33CS..  trans-131.662176.500000110.9F76 A99 I102 G106 A107F76-A104 HydrophobicContact CE2-CB 4.42Å; A99-A104 WeakPolarHBondContact CB-O 3.17Å; A99-A104 CarbonylContact O-C 3.6Å; A99-A104 VanDerWaalsContact O-C 3.25Å; A99-A104 WeakPolarHBondContact O-CA 3.34Å; A99-A104 PolarHBondContact O-N 3.05Å; I102-A104 HydrophobicContact CD1-CB 4.28Å; I102-A104 HydrophobicContact CG1-CB 4Å; A104-G106 PolarHBondContact O-N 3.37Å; A104-A107 HydrophobicContact CB-CB 3.83Å; A104-A107 WeakPolarHBondContact O-CB 3.46Å; A104-A107 PolarHBondContact O-N 3.29Å
105P97.5Very high97.5Very high104 Ų10453 Ų5368%0.67532%0.323SS*.THydrogen-bonded Turntrans-55.4137.8-176.924.3-34.5000111.6D100 A107D100-P105 WeakPolarHBondContact OD1-CA 3.27Å; D100-P105 WeakPolarHBondContact OD1-CB 3.32Å; P105-A107 VanDerWaalsContact C-N 3.29Å; P105-A107 PolarHBondContact O-N 2.95Å
106G96.9Very high97.3Very high78 Ų7854.2 Ų54.280%0.80435%0.345SS*.THydrogen-bonded Turntrans83-6.8-174.400000115.2A104 A108A104-G106 PolarHBondContact O-N 3.37Å; G106-A108 PolarHBondContact O-N 3.16Å; G106-A108 VanDerWaalsContact O-N 3.12Å
107A97.8Very high97.1Very high22 Ų2258.3 Ų58.318%0.18236%0.357CS..THydrogen-bonded Turntrans-80.118.7-179.500000114.8F76 A99 A104 P105 R109 A110 V111F76-A107 HydrophobicContact CZ-CB 4.35Å; A99-A107 HydrophobicContact CB-CB 4.13Å; A104-A107 HydrophobicContact CB-CB 3.83Å; A104-A107 WeakPolarHBondContact O-CB 3.46Å; A104-A107 PolarHBondContact O-N 3.29Å; P105-A107 VanDerWaalsContact C-N 3.29Å; P105-A107 PolarHBondContact O-N 2.95Å; A107-R109 VanDerWaalsContact C-N 3.27Å; A107-R109 PolarHBondContact O-N 3.42Å; A107-R109 VanDerWaalsContact O-N 3.13Å; A107-A110 HydrophobicContact CB-CB 4.31Å; A107-A110 WeakPolarHBondContact O-CA 3.34Å; A107-A110 WeakPolarHBondContact O-CB 3.32Å; A107-A110 PolarHBondContact O-N 3.22Å; A107-V111 PolarHBondContact O-N 2.8Å
108A96.9Very high97Very high32 Ų3254.3 Ų54.326%0.26434%0.339SS..Hα-helixtrans-52.4-40.5-175.400000113.8G106 V111 G112G106-A108 PolarHBondContact O-N 3.16Å; G106-A108 VanDerWaalsContact O-N 3.12Å; A108-V111 PolarHBondContact O-N 3.24Å; A108-G112 PolarHBondContact O-N 2.91Å
109R96.2Very high96.9Very high230 Ų23054.9 Ų54.987%0.86834%0.343SS*.Hα-helixtrans-66-40.9176-68.3-177.9-177.4172.11.7112.2A107 G112 L113A107-R109 VanDerWaalsContact C-N 3.27Å; A107-R109 PolarHBondContact O-N 3.42Å; A107-R109 VanDerWaalsContact O-N 3.13Å; R109-G112 PolarHBondContact O-N 2.96Å; R109-L113 PolarHBondContact O-N 3.47Å
110A97.5Very high96.8Very high40 Ų4054.9 Ų54.933%0.33134%0.343SS..Hα-helixtrans-66-39.8177.300000111.1F76 A107 G112 L113 A114F76-A110 HydrophobicContact CE1-CB 3.82Å; F76-A110 HydrophobicContact CZ-CB 3.68Å; A107-A110 HydrophobicContact CB-CB 4.31Å; A107-A110 WeakPolarHBondContact O-CA 3.34Å; A107-A110 WeakPolarHBondContact O-CB 3.32Å; A107-A110 PolarHBondContact O-N 3.22Å; A110-G112 VanDerWaalsContact C-N 3.33Å; A110-G112 PolarHBondContact O-N 3.4Å; A110-L113 PolarHBondContact O-N 3.37Å; A110-A114 PolarHBondContact O-N 3.27Å
111V98.1Very high96.7Very high0 Ų051.1 Ų51.10%033%0.325CS..Hα-helixtrans-58.4-45.7170.9176.60000110.7F76 V80 Y95 I98 A99 I102 A107 A108 L113 A114 N115F76-V111 HydrophobicContact CZ-CG2 4.25Å; V80-V111 HydrophobicContact CG1-CG1 4.02Å; V80-V111 HydrophobicContact CG2-CG1 4.38Å; V80-V111 HydrophobicContact CG2-CG2 4.13Å; Y95-V111 HydrophobicContact CD1-CG1 4.1Å; I98-V111 HydrophobicContact CB-CG1 3.89Å; I98-V111 HydrophobicContact CG2-CG1 3.54Å; I98-V111 HydrophobicContact CG2-CG2 4.24Å; A99-V111 HydrophobicContact CB-CG2 3.85Å; I102-V111 HydrophobicContact CD1-CG2 4.22Å; A107-V111 PolarHBondContact O-N 2.8Å; A108-V111 PolarHBondContact O-N 3.24Å; V111-L113 VanDerWaalsContact C-N 3.32Å; V111-L113 PolarHBondContact O-N 2.91Å; V111-A114 PolarHBondContact O-N 2.9Å; V111-N115 VanDerWaalsContact O-CB 3.24Å; V111-N115 WeakPolarHBondContact O-CB 3.41Å; V111-N115 PolarHBondContact O-N 2.74Å
112G95.8Very high96.6Very high22 Ų2246.6 Ų46.623%0.22730%0.303CS..Hα-helixtrans-58.1-41.4176.500000113.6A108 R109 A110 N115 G116A108-G112 PolarHBondContact O-N 2.91Å; R109-G112 PolarHBondContact O-N 2.96Å; A110-G112 VanDerWaalsContact C-N 3.33Å; A110-G112 PolarHBondContact O-N 3.4Å; G112-N115 PolarHBondContact O-N 3.34Å; G112-G116 PolarHBondContact O-N 3.04Å; G112-G116 VanDerWaalsContact O-N 3.15Å
113L95.5Very high96.6Very high126 Ų12646.3 Ų46.366%0.6630%0.302SS*.Hα-helixtrans-66.2-44.2174.9-68.5173.3000112R109 A110 V111 N115 G116 H117R109-L113 PolarHBondContact O-N 3.47Å; A110-L113 PolarHBondContact O-N 3.37Å; V111-L113 VanDerWaalsContact C-N 3.32Å; V111-L113 PolarHBondContact O-N 2.91Å; L113-N115 VanDerWaalsContact C-N 3.34Å; L113-G116 PolarHBondContact O-N 3.03Å; L113-H117 PolarHBondContact O-N 3.46Å; L113-H117 PolarHBondContact O-ND1 3.4Å
114A96.6Very high96.6Very high4 Ų443.6 Ų43.63%0.03327%0.274CS..Hα-helixtrans-64.6-38.1176.500000112.4F76 Q77 V80 W81 A110 V111 G116 H117 N118F76-A114 HydrophobicContact CD1-CB 4.15Å; F76-A114 HydrophobicContact CE1-CB 4.06Å; Q77-A114 HydrophobicContact CG-CB 4.01Å; V80-A114 HydrophobicContact CB-CB 4.1Å; V80-A114 HydrophobicContact CG1-CB 4.08Å; V80-A114 HydrophobicContact CG2-CB 3.99Å; W81-A114 PolarHBondContact NE1-O 3.27Å; W81-A114 VanDerWaalsContact NE1-O 3.09Å; A110-A114 PolarHBondContact O-N 3.27Å; V111-A114 PolarHBondContact O-N 2.9Å; A114-G116 VanDerWaalsContact C-N 3.32Å; A114-G116 PolarHBondContact O-N 3.14Å; A114-H117 PolarHBondContact O-N 3.01Å; A114-N118 PolarHBondContact O-N 2.93Å
115N95.8Very high96.6Very high13 Ų1342.5 Ų42.57%0.0727%0.265CS..Hα-helixtrans-61.2-40.1175.8-169.970.2000111.6L84 Y95 V111 G112 L113 H117 N118 C126L84-N115 WeakPolarHBondContact CD1-OD1 3.31Å; Y95-N115 HydrophobicContact CE1-CB 4.42Å; V111-N115 VanDerWaalsContact O-CB 3.24Å; V111-N115 WeakPolarHBondContact O-CB 3.41Å; V111-N115 PolarHBondContact O-N 2.74Å; G112-N115 PolarHBondContact O-N 3.34Å; L113-N115 VanDerWaalsContact C-N 3.34Å; N115-H117 PolarHBondContact O-N 3.35Å; N115-N118 WeakPolarHBondContact O-CB 3.24Å; N115-N118 PolarHBondContact O-N 3.16Å; N115-C126 PolarHBondContact ND2-O 2.83Å; N115-C126 VanDerWaalsContact ND2-O 3.07Å; N115-C126 WeakPolarHBondContact OD1-CA 3.38Å; N115-C126 WeakPolarHBondContact OD1-CB 3.24Å
116G93.1Very high96.6Very high58 Ų5838.8 Ų38.860%0.59824%0.241SC*.Hα-helixtrans-65.4-19174.800000114.4G112 L113 A114G112-G116 PolarHBondContact O-N 3.04Å; G112-G116 VanDerWaalsContact O-N 3.15Å; L113-G116 PolarHBondContact O-N 3.03Å; A114-G116 VanDerWaalsContact C-N 3.32Å; A114-G116 PolarHBondContact O-N 3.14Å
117H94.2Very high96.6Very high112 Ų11235.3 Ų35.352%0.51920%0.204SC..THydrogen-bonded Turntrans-96.75.3177.5-70.783.5000113.5R27 W81 L113 A114 N115 P119R27-H117 PolarHBondContact NH2-O 3.25Å; W81-H117 HydrophobicContact CZ2-CB 4.38Å; W81-H117 WeakPolarHBondContact CZ2-O 3.33Å; L113-H117 PolarHBondContact O-N 3.46Å; L113-H117 PolarHBondContact O-ND1 3.4Å; A114-H117 PolarHBondContact O-N 3.01Å; N115-H117 PolarHBondContact O-N 3.35Å; H117-P119 WeakPolarHBondContact O-CD 3.42Å; H117-P119 VanDerWaalsContact O-N 3.12Å
118N95.7Very high96.6Very high8 Ų835.1 Ų35.14%0.04320%0.199CC..  trans-51.9118.3178.3175.419.5000111.5R27 A114 N115 I120 V124 C126R27-N118 PolarHBondContact NE-O 2.9Å; R27-N118 PolarHBondContact NH2-O 3.3Å; A114-N118 PolarHBondContact O-N 2.93Å; N115-N118 WeakPolarHBondContact O-CB 3.24Å; N115-N118 PolarHBondContact O-N 3.16Å; N118-I120 VanDerWaalsContact C-N 3.35Å; N118-I120 PolarHBondContact ND2-O 2.95Å; N118-I120 PolarHBondContact OD1-N 2.87Å; N118-I120 PolarHBondContact OD1-O 3.32Å; N118-V124 PolarHBondContact ND2-O 3.06Å; N118-C126 HydrophobicContact CB-CB 4.11Å; N118-C126 PolarHBondContact ND2-SG 2.96Å
119P95.6Very high96.7Very high13 Ų1333.6 Ų33.68%0.08419%0.186CC..SBendtrans-76.3-21.3-178.629.6-33.8000113.3T24 N25 L26 L71 W81 H117T24-P119 WeakPolarHBondContact O-CB 3.49Å; N25-P119 WeakPolarHBondContact CA-O 3.42Å; L26-P119 PolarHBondContact N-O 3.3Å; L71-P119 HydrophobicContact CD2-CG 3.92Å; W81-P119 HydrophobicContact CH2-CG 4.16Å; W81-P119 HydrophobicContact CZ3-CG 4.24Å; H117-P119 WeakPolarHBondContact O-CD 3.42Å; H117-P119 VanDerWaalsContact O-N 3.12Å
120I97.1Very high96.7Very high0 Ų024.3 Ų24.30%015%0.153CC..BIsolated β-bridgetrans-124.985-172.8-53-176.3000109.7L23 L26 L69 L71 N118 I123 V124L23-I120 HydrophobicContact CB-CD1 4.16Å; L23-I120 WeakPolarHBondContact O-CD1 3.33Å; L26-I120 HydrophobicContact CB-CB 4.39Å; L26-I120 HydrophobicContact CB-CG2 3.77Å; L26-I120 HydrophobicContact CD2-CG2 4.37Å; L69-I120 HydrophobicContact CB-CD1 4.16Å; L69-I120 HydrophobicContact CD2-CD1 3.85Å; L69-I120 HydrophobicContact CD2-CG2 4.29Å; L69-I120 HydrophobicContact CG-CD1 4.41Å; L71-I120 HydrophobicContact CD2-CB 4.31Å; L71-I120 HydrophobicContact CD2-CD1 3.57Å; L71-I120 HydrophobicContact CD2-CG1 3.87Å; N118-I120 VanDerWaalsContact C-N 3.35Å; N118-I120 PolarHBondContact ND2-O 2.95Å; N118-I120 PolarHBondContact OD1-N 2.87Å; N118-I120 PolarHBondContact OD1-O 3.32Å; I120-I123 HydrophobicContact CG2-CB 4Å; I120-I123 HydrophobicContact CG2-CD1 4.29Å; I120-V124 HydrophobicContact CB-CG2 4.15Å; I120-V124 VanDerWaalsContact O-CB 3.25Å; I120-V124 WeakPolarHBondContact O-CB 3.32Å; I120-V124 PolarHBondContact O-N 3.1Å; I120-V124 VanDerWaalsContact O-N 3.14Å
121A96.5Very high96.4Very high17 Ų1723.2 Ų23.214%0.1415%0.146CC..THydrogen-bonded Turntrans-62.8163177.900000112L26 M28 I123L26-A121 WeakPolarHBondContact CD2-O 3.45Å; L26-A121 WeakPolarHBondContact CG-O 3.37Å; L26-A121 WeakPolarHBondContact O-CB 3.45Å; L26-A121 PolarHBondContact O-N 3.33Å; M28-A121 HydrophobicContact CE-CB 3.73Å; A121-I123 PolarHBondContact O-N 2.98Å
122I97.6Very high96Very high1 Ų128.5 Ų28.51%0.00519%0.19CC..THydrogen-bonded Turntrans67.3-66.2-178.6-51.5167.7000112.3I11 L14 L54 Y57 F58 F65 L149I11-I122 HydrophobicContact CD1-CD1 4.16Å; L14-I122 HydrophobicContact CD1-CD1 3.93Å; L14-I122 HydrophobicContact CD2-CD1 4.13Å; L54-I122 HydrophobicContact CD2-CB 4.44Å; L54-I122 HydrophobicContact CD2-CD1 3.93Å; L54-I122 HydrophobicContact CD2-CG2 4.18Å; Y57-I122 HydrophobicContact CD1-CG2 3.97Å; Y57-I122 HydrophobicContact CE1-CG2 3.69Å; Y57-I122 HydrophobicContact CE2-CG2 4.32Å; Y57-I122 HydrophobicContact CG-CG2 4.42Å; F58-I122 HydrophobicContact CE2-CD1 4.09Å; F58-I122 HydrophobicContact CZ-CD1 3.74Å; F65-I122 HydrophobicContact CE2-CG2 4.08Å; F65-I122 HydrophobicContact CZ-CG2 3.89Å; I122-L149 HydrophobicContact CG1-CD1 4.1Å; I122-L149 HydrophobicContact CG1-CD2 4.39Å
123I98.4Very high95.7Very high12 Ų1231.9 Ų31.96%0.06221%0.21CC..THydrogen-bonded Turntrans-64.1-46.8-177.7-56.2174.9000110.6L23 L26 F65 V67 L69 L85 I120 A121 P125L23-I123 HydrophobicContact CD1-CD1 3.84Å; L26-I123 HydrophobicContact CD2-CD1 3.81Å; L26-I123 HydrophobicContact CD2-CG1 3.93Å; F65-I123 HydrophobicContact CB-CG2 4.04Å; F65-I123 HydrophobicContact CD1-CD1 4.4Å; F65-I123 HydrophobicContact CD1-CG1 3.95Å; F65-I123 HydrophobicContact CD2-CB 4.49Å; F65-I123 HydrophobicContact CD2-CG1 4.25Å; F65-I123 HydrophobicContact CD2-CG2 4.43Å; F65-I123 HydrophobicContact CE1-CG1 4.08Å; F65-I123 HydrophobicContact CE2-CG1 4.37Å; F65-I123 HydrophobicContact CG-CG1 4.04Å; F65-I123 HydrophobicContact CG-CG2 4.21Å; F65-I123 HydrophobicContact CZ-CG1 4.28Å; V67-I123 HydrophobicContact CB-CD1 4.47Å; V67-I123 HydrophobicContact CG1-CD1 4.47Å; V67-I123 HydrophobicContact CG2-CD1 4.3Å; L69-I123 HydrophobicContact CD1-CG2 3.97Å; L69-I123 HydrophobicContact CD2-CG2 4.21Å; L85-I123 WeakPolarHBondContact CD2-O 3.4Å; I120-I123 HydrophobicContact CG2-CB 4Å; I120-I123 HydrophobicContact CG2-CD1 4.29Å; A121-I123 PolarHBondContact O-N 2.98Å; I123-P125 WeakPolarHBondContact O-CD 3.49Å
124V98.5Very high95.4Very high0 Ų028.4 Ų28.40%021%0.205CC..SBendtrans-90.2107.3163.1-177.20000106.9L69 L71 W81 L84 L85 N118 I120 C126L69-V124 HydrophobicContact CD1-CG2 4.08Å; L71-V124 HydrophobicContact CD1-CG2 4.12Å; L71-V124 HydrophobicContact CD2-CG2 3.98Å; W81-V124 HydrophobicContact CB-CG1 4.07Å; L84-V124 HydrophobicContact CB-CG1 3.85Å; L84-V124 HydrophobicContact CD1-CG1 3.81Å; L84-V124 HydrophobicContact CG-CG1 4.45Å; L85-V124 HydrophobicContact CD2-CG2 4.11Å; L85-V124 HydrophobicContact CG-CG2 4.34Å; N118-V124 PolarHBondContact ND2-O 3.06Å; I120-V124 HydrophobicContact CB-CG2 4.15Å; I120-V124 VanDerWaalsContact O-CB 3.25Å; I120-V124 WeakPolarHBondContact O-CB 3.32Å; I120-V124 PolarHBondContact O-N 3.1Å; I120-V124 VanDerWaalsContact O-N 3.14Å; V124-C126 VanDerWaalsContact C-N 3.29Å; V124-C126 PolarHBondContact O-N 3.15Å
125P98.2Very high95Very high1 Ų135.7 Ų35.71%0.00624%0.236CC..  trans-85.264.3-15835.1-39.5000113.1L84 I123 H127 R128L84-P125 HydrophobicContact CB-CG 4.41Å; L84-P125 WeakPolarHBondContact O-CD 3.34Å; L84-P125 WeakPolarHBondContact O-CG 3.34Å; I123-P125 WeakPolarHBondContact O-CD 3.49Å; P125-H127 PolarHBondContact O-N 3.43Å; P125-R128 HydrophobicContact CB-CB 4.36Å; P125-R128 HydrophobicContact CB-CG 3.9Å; P125-R128 WeakPolarHBondContact O-CB 3.23Å; P125-R128 PolarHBondContact O-N 3.5Å
126C97.1Very high94.6Very high26 Ų2636.9 Ų36.918%0.17624%0.242CC..G310 helixtrans-60.9-16.9177.260.60000114.1L84 N115 N118 V124 R128 K146L84-C126 HydrophobicContact CD1-CB 4.14Å; N115-C126 PolarHBondContact ND2-O 2.83Å; N115-C126 VanDerWaalsContact ND2-O 3.07Å; N115-C126 WeakPolarHBondContact OD1-CA 3.38Å; N115-C126 WeakPolarHBondContact OD1-CB 3.24Å; N118-C126 HydrophobicContact CB-CB 4.11Å; N118-C126 PolarHBondContact ND2-SG 2.96Å; V124-C126 VanDerWaalsContact C-N 3.29Å; V124-C126 PolarHBondContact O-N 3.15Å; C126-R128 VanDerWaalsContact C-N 3.34Å; C126-K146 PolarHBondContact O-NZ 3.29Å
127H97.2Very high94.2Very high5 Ų537.8 Ų37.82%0.02324%0.236CC..G310 helixtrans-73.5-22.917359.6-71.6000113P125 V129 K146 L149 E153P125-H127 PolarHBondContact O-N 3.43Å; H127-V129 VanDerWaalsContact C-N 3.27Å; H127-V129 PolarHBondContact O-N 3.43Å; H127-K146 HydrophobicContact CB-CB 4.39Å; H127-K146 HydrophobicContact CB-CD 4.35Å; H127-K146 HydrophobicContact CB-CG 3.82Å; H127-K146 WeakPolarHBondContact O-CE 3.48Å; H127-L149 HydrophobicContact CB-CB 4.46Å; H127-L149 HydrophobicContact CB-CD1 4.18Å; H127-E153 IonicContact CD2-OE1 3.71Å; H127-E153 IonicContact CE1-OE1 2.8Å; H127-E153 IonicContact NE2-OE1 3.18Å; H127-E153 PolarHBondContact NE2-OE1 3.25Å
128R98.1Very high93.4Very high17 Ų1734.2 Ų34.26%0.06423%0.229CC..G310 helixtrans-79.6-1.2179.7-63.8-177.6-170.3148.36114.5I87 P88 E91 T92 R93 P125 C126 E153I87-R128 HydrophobicContact CB-CB 4.45Å; I87-R128 HydrophobicContact CD1-CB 4.25Å; I87-R128 HydrophobicContact CG2-CB 3.84Å; I87-R128 HydrophobicContact CG2-CG 4.44Å; I87-R128 PolarHBondContact O-NH1 2.91Å; P88-R128 WeakPolarHBondContact O-CD 3.14Å; P88-R128 PolarHBondContact O-NE 2.96Å; P88-R128 PolarHBondContact O-NH1 3.27Å; E91-R128 WeakPolarHBondContact O-CB 3.33Å; E91-R128 WeakPolarHBondContact O-CD 3.37Å; E91-R128 WeakPolarHBondContact O-CG 3.49Å; T92-R128 CarbonylContact C-O 3.52Å; T92-R128 WeakPolarHBondContact CA-O 3.32Å; T92-R128 VanDerWaalsContact CB-O 3.23Å; T92-R128 WeakPolarHBondContact CB-O 3.47Å; R93-R128 PolarHBondContact N-O 3.27Å; P125-R128 HydrophobicContact CB-CB 4.36Å; P125-R128 HydrophobicContact CB-CG 3.9Å; P125-R128 WeakPolarHBondContact O-CB 3.23Å; P125-R128 PolarHBondContact O-N 3.5Å; C126-R128 VanDerWaalsContact C-N 3.34Å; R128-E153 IonicContact CZ-OE1 2.75Å; R128-E153 IonicContact CZ-OE2 3.46Å; R128-E153 IonicContact NE-OE1 2.72Å; R128-E153 PolarHBondContact NE-OE1 3.3Å; R128-E153 IonicContact NE-OE2 3.27Å; R128-E153 PolarHBondContact NE-OE2 3.32Å; R128-E153 VanDerWaalsContact NH2-CD 3.29Å; R128-E153 IonicContact NH2-OE1 3.38Å; R128-E153 PolarHBondContact NH2-OE1 3.03Å; R128-E153 IonicContact NH2-OE2 2.78Å; R128-E153 PolarHBondContact NH2-OE2 2.85Å
129V97.8Very high92Very high0 Ų044.6 Ų44.60%027%0.27CS..EExtended strand (participates in β ladder)trans-102.8123.4177.1-171.90000112L84 I87 R93 Y95 I98 H127 K146L84-V129 HydrophobicContact CD2-CG2 3.27Å; I87-V129 HydrophobicContact CD1-CG2 3.7Å; R93-V129 CarbonylContact O-C 3.25Å; R93-V129 VanDerWaalsContact O-CA 3.22Å; R93-V129 WeakPolarHBondContact O-CA 3.34Å; Y95-V129 HydrophobicContact CD1-CB 4.44Å; Y95-V129 HydrophobicContact CD1-CG1 3.35Å; Y95-V129 HydrophobicContact CD2-CG1 4.42Å; Y95-V129 HydrophobicContact CE1-CB 4.19Å; Y95-V129 HydrophobicContact CE1-CG1 3.53Å; Y95-V129 HydrophobicContact CG-CG1 3.82Å; I98-V129 HydrophobicContact CG1-CG1 4.41Å; I98-V129 HydrophobicContact CG1-CG2 4.14Å; H127-V129 VanDerWaalsContact C-N 3.27Å; H127-V129 PolarHBondContact O-N 3.43Å; V129-K146 WeakPolarHBondContact O-CE 3.45Å; V129-K146 PolarHBondContact O-NZ 3.3Å
130I96.2Very high90.4Very high35 Ų3546.8 Ų46.818%0.17929%0.294CS..EExtended strand (participates in β ladder)trans-128.3145.2-175.2-50.2177.3000110.2T92 R93 S94 L136 L150T92-I130 HydrophobicContact CG2-CD1 3.91Å; R93-I130 PolarHBondContact O-N 3.2Å; S94-I130 VanDerWaalsContact CA-O 3.27Å; S94-I130 WeakPolarHBondContact CA-O 3.32Å; I130-L136 HydrophobicContact CD1-CD2 4.12Å; I130-L136 HydrophobicContact CG1-CD2 4.19Å; I130-L136 HydrophobicContact CG2-CD2 4.34Å; I130-L150 HydrophobicContact CD1-CD1 3.96Å; I130-L150 HydrophobicContact CD1-CD2 4.42Å
131G92.1Very high89.2Confident18 Ų1848.7 Ų48.719%0.18631%0.314CS..  trans-69156.1173.800000111.8S133 G134G131-S133 PolarHBondContact O-N 3.43Å; G131-G134 PolarHBondContact O-N 3.3Å
132A88.4Confident88.7Confident111 Ų11148.8 Ų48.892%0.91732%0.317SS*.THydrogen-bonded Turntrans-56.6-21178.200000114G134A132-G134 PolarHBondContact O-N 2.92Å
133S90.8Very high88.4Confident92 Ų9251.5 Ų51.564%0.64333%0.33SS*.THydrogen-bonded Turntrans-76.8-4.4174.563.20000114.4G131 K135G131-S133 PolarHBondContact O-N 3.43Å; S133-K135 PolarHBondContact O-N 2.96Å; S133-K135 VanDerWaalsContact O-N 3.13Å
134G88.3Confident88.1Confident53 Ų5355.9 Ų55.955%0.54635%0.354SS..  trans71-2.3-174.200000114.6G131 A132 L136G131-G134 PolarHBondContact O-N 3.3Å; A132-G134 PolarHBondContact O-N 2.92Å; G134-L136 PolarHBondContact O-N 2.96Å
135K88.1Confident87.9Confident158 Ų15858.6 Ų58.669%0.68736%0.364SS*.  trans-76.6126.1-179.1-65.7-172.7179.1-177.50111S133S133-K135 PolarHBondContact O-N 2.96Å; S133-K135 VanDerWaalsContact O-N 3.13Å
136L87.8Confident87.8Confident37 Ų3759.3 Ų59.319%0.19437%0.367CS..  trans-71.8141.9170.2-60.4-178.5000110.5I130 G134 I143 K146 R147 L150I130-L136 HydrophobicContact CD1-CD2 4.12Å; I130-L136 HydrophobicContact CG1-CD2 4.19Å; I130-L136 HydrophobicContact CG2-CD2 4.34Å; G134-L136 PolarHBondContact O-N 2.96Å; L136-I143 HydrophobicContact CB-CG2 4.07Å; L136-K146 HydrophobicContact CD2-CD 4.26Å; L136-K146 HydrophobicContact CD2-CG 4.15Å; L136-R147 HydrophobicContact CD1-CB 3.75Å; L136-R147 HydrophobicContact CD1-CG 4.32Å; L136-L150 HydrophobicContact CD1-CD1 4.33Å; L136-L150 HydrophobicContact CD2-CD1 3.68Å
137T84.9Confident87.7Confident78 Ų7862.5 Ų62.548%0.47938%0.376SS..  trans-121.5149.4178.557.10000110.1Y95Y95-T137 PolarHBondContact OH-OG1 2.75Å
138G77.9Confident87.7Confident37 Ų3764.1 Ų64.138%0.38139%0.39SS..  trans160.9151.2175.400000112.3
139Y65Low87.7Confident226 Ų22663.7 Ų63.789%0.88639%0.389SS*.SBendtrans-103.3162.1176.8-60.3-79.1000110.8G141 G142Y139-G141 PolarHBondContact O-N 3.03Å; Y139-G142 PolarHBondContact O-N 3.38Å
140G61.7Low87.7Confident58 Ų5865.2 Ų65.260%0.59840%0.397SS*.THydrogen-bonded Turntrans58.343.5169.900000115.2G142 R145G140-G142 VanDerWaalsContact C-N 3.27Å; G140-G142 PolarHBondContact O-N 3.31Å; G140-R145 PolarHBondContact O-NH1 3.21Å; G140-R145 PolarHBondContact O-NH2 3.16Å
141G73.2Confident87.8Confident41 Ų4169.1 Ų69.142%0.42341%0.414SS..THydrogen-bonded Turntrans81.3-1.1-176.300000114.8Y139 I143 N144 R145Y139-G141 PolarHBondContact O-N 3.03Å; G141-I143 PolarHBondContact O-N 2.91Å; G141-I143 VanDerWaalsContact O-N 3.16Å; G141-N144 PolarHBondContact O-N 3.25Å; G141-N144 VanDerWaalsContact O-N 3.14Å; G141-R145 PolarHBondContact O-N 3.13Å
142G85.8Confident88Confident19 Ų1970 Ų7020%0.19641%0.414CS..Hα-helixtrans-58.2-29.3-177.900000114.9Y139 G140 K146Y139-G142 PolarHBondContact O-N 3.38Å; G140-G142 VanDerWaalsContact C-N 3.27Å; G140-G142 PolarHBondContact O-N 3.31Å; G142-K146 WeakPolarHBondContact O-CB 3.22Å; G142-K146 PolarHBondContact O-N 3.32Å
143I91.4Very high88.5Confident57 Ų5765 Ų6529%0.29237%0.372SS..Hα-helixtrans-63.9-45.9176.7-67.4172.8000111.3L136 G141 K146 R147L136-I143 HydrophobicContact CB-CG2 4.07Å; G141-I143 PolarHBondContact O-N 2.91Å; G141-I143 VanDerWaalsContact O-N 3.16Å; I143-K146 PolarHBondContact O-N 3.32Å; I143-R147 WeakPolarHBondContact O-CB 3.48Å; I143-R147 PolarHBondContact O-N 2.86Å
144N92.5Very high88.8Confident104 Ų10469.4 Ų69.456%0.55638%0.38SS*.Hα-helixtrans-70.3-39.7-178.3-68-20.3000111G141 R147 A148G141-N144 PolarHBondContact O-N 3.25Å; G141-N144 VanDerWaalsContact O-N 3.14Å; N144-R147 PolarHBondContact O-N 2.9Å; N144-R147 PolarHBondContact OD1-NH1 2.89Å; N144-A148 WeakPolarHBondContact O-CB 3.38Å; N144-A148 PolarHBondContact O-N 3.37Å
145R93.9Very high89.2Confident57 Ų5771 Ų7122%0.21538%0.382CS..Hα-helixtrans-61.2-47.4173.6-59.6-171.6-169.199.62.3111.6I11 G140 G141 R147 A148 L149I11-R145 HydrophobicContact CB-CB 4.3Å; I11-R145 HydrophobicContact CB-CG 4.13Å; I11-R145 HydrophobicContact CD1-CB 4.39Å; I11-R145 WeakPolarHBondContact O-CD 3.42Å; I11-R145 PolarHBondContact O-NE 3.08Å; G140-R145 PolarHBondContact O-NH1 3.21Å; G140-R145 PolarHBondContact O-NH2 3.16Å; G141-R145 PolarHBondContact O-N 3.13Å; R145-R147 VanDerWaalsContact C-N 3.31Å; R145-R147 PolarHBondContact O-N 3.2Å; R145-A148 PolarHBondContact O-N 3.27Å; R145-L149 WeakPolarHBondContact O-CG 3.48Å; R145-L149 PolarHBondContact O-N 2.92Å
146K95.3Very high89.5Confident16 Ų1668.4 Ų68.47%0.0737%0.368CS..Hα-helixtrans-59.1-42.3176.7178.9159.4177.9145.80111.7C126 H127 V129 L136 G142 I143 L150C126-K146 PolarHBondContact O-NZ 3.29Å; H127-K146 HydrophobicContact CB-CB 4.39Å; H127-K146 HydrophobicContact CB-CD 4.35Å; H127-K146 HydrophobicContact CB-CG 3.82Å; H127-K146 WeakPolarHBondContact O-CE 3.48Å; V129-K146 WeakPolarHBondContact O-CE 3.45Å; V129-K146 PolarHBondContact O-NZ 3.3Å; L136-K146 HydrophobicContact CD2-CD 4.26Å; L136-K146 HydrophobicContact CD2-CG 4.15Å; G142-K146 WeakPolarHBondContact O-CB 3.22Å; G142-K146 PolarHBondContact O-N 3.32Å; I143-K146 PolarHBondContact O-N 3.32Å; K146-L150 HydrophobicContact CG-CD1 4.06Å; K146-L150 WeakPolarHBondContact O-CD1 3.13Å; K146-L150 VanDerWaalsContact O-CG 3.27Å; K146-L150 WeakPolarHBondContact O-CG 3.47Å; K146-L150 PolarHBondContact O-N 2.79Å
147R96.2Very high89.6Confident94 Ų9470 Ų7036%0.35539%0.387SS..Hα-helixtrans-62.1-49.5174.8-172.9-178.8-58.1101.91.5111.8L136 I143 N144 R145 L149 L150 E151L136-R147 HydrophobicContact CD1-CB 3.75Å; L136-R147 HydrophobicContact CD1-CG 4.32Å; I143-R147 WeakPolarHBondContact O-CB 3.48Å; I143-R147 PolarHBondContact O-N 2.86Å; N144-R147 PolarHBondContact O-N 2.9Å; N144-R147 PolarHBondContact OD1-NH1 2.89Å; R145-R147 VanDerWaalsContact C-N 3.31Å; R145-R147 PolarHBondContact O-N 3.2Å; R147-L149 VanDerWaalsContact C-N 3.3Å; R147-L149 PolarHBondContact O-N 3.38Å; R147-L150 PolarHBondContact O-N 3.47Å; R147-L150 VanDerWaalsContact O-N 3.14Å; R147-E151 VanDerWaalsContact CD-OE1 3.32Å; R147-E151 WeakPolarHBondContact CD-OE1 3.28Å; R147-E151 HydrophobicContact CG-CG 4.28Å; R147-E151 VanDerWaalsContact CG-OE1 3.23Å; R147-E151 WeakPolarHBondContact CG-OE1 3.45Å; R147-E151 WeakPolarHBondContact O-CB 3.36Å; R147-E151 WeakPolarHBondContact O-CG 3.17Å; R147-E151 PolarHBondContact O-N 3.35Å
148A96.5Very high89.9Confident38 Ų3869.9 Ų69.931%0.31439%0.387SS..Hα-helixtrans-58.1-42.5-179.600000112.1I11 N144 R145 E151 L152I11-A148 HydrophobicContact CG2-CB 3.95Å; N144-A148 WeakPolarHBondContact O-CB 3.38Å; N144-A148 PolarHBondContact O-N 3.37Å; R145-A148 PolarHBondContact O-N 3.27Å; A148-E151 PolarHBondContact O-N 2.86Å; A148-L152 WeakPolarHBondContact O-CB 3.35Å; A148-L152 PolarHBondContact O-N 2.83Å
149L97.6Very high90.5Very high9 Ų972.5 Ų72.55%0.04741%0.405CS..Hα-helixtrans-64.7-45175.4-65.6174.1000112I11 Y57 F58 I122 H127 R145 R147 E151 L152 E153I11-L149 HydrophobicContact CD1-CD1 4.15Å; I11-L149 HydrophobicContact CD1-CD2 4.18Å; I11-L149 HydrophobicContact CD1-CG 4.31Å; I11-L149 HydrophobicContact CG2-CD2 4.35Å; I11-L149 HydrophobicContact CG2-CG 4.46Å; Y57-L149 HydrophobicContact CE1-CD2 3.76Å; F58-L149 HydrophobicContact CE1-CD2 3.81Å; F58-L149 HydrophobicContact CZ-CD2 4.24Å; I122-L149 HydrophobicContact CG1-CD1 4.1Å; I122-L149 HydrophobicContact CG1-CD2 4.39Å; H127-L149 HydrophobicContact CB-CB 4.46Å; H127-L149 HydrophobicContact CB-CD1 4.18Å; R145-L149 WeakPolarHBondContact O-CG 3.48Å; R145-L149 PolarHBondContact O-N 2.92Å; R147-L149 VanDerWaalsContact C-N 3.3Å; R147-L149 PolarHBondContact O-N 3.38Å; L149-E151 VanDerWaalsContact C-N 3.3Å; L149-E151 PolarHBondContact O-N 3.23Å; L149-L152 PolarHBondContact O-N 3.5Å; L149-E153 WeakPolarHBondContact O-CG 3.46Å; L149-E153 PolarHBondContact O-N 2.78Å
150L97.9Very high91.8Very high32 Ų3265.2 Ų65.217%0.16838%0.382CS..Hα-helixtrans-61.6-39.3176.9-73.3165.4000112.2T92 I130 L136 K146 R147 K154T92-L150 HydrophobicContact CG2-CD2 3.9Å; I130-L150 HydrophobicContact CD1-CD1 3.96Å; I130-L150 HydrophobicContact CD1-CD2 4.42Å; L136-L150 HydrophobicContact CD1-CD1 4.33Å; L136-L150 HydrophobicContact CD2-CD1 3.68Å; K146-L150 HydrophobicContact CG-CD1 4.06Å; K146-L150 WeakPolarHBondContact O-CD1 3.13Å; K146-L150 VanDerWaalsContact O-CG 3.27Å; K146-L150 WeakPolarHBondContact O-CG 3.47Å; K146-L150 PolarHBondContact O-N 2.79Å; R147-L150 PolarHBondContact O-N 3.47Å; R147-L150 VanDerWaalsContact O-N 3.14Å; L150-K154 VanDerWaalsContact O-CB 3.31Å; L150-K154 WeakPolarHBondContact O-CB 3.48Å; L150-K154 PolarHBondContact O-N 2.91Å
151E97.7Very high93.3Very high116 Ų11668 Ų6854%0.54238%0.382SS..Hα-helixtrans-68.1-45177.5-74.5168.9176.300111.8R147 A148 L149 E153 K154 S155R147-E151 VanDerWaalsContact CD-OE1 3.32Å; R147-E151 WeakPolarHBondContact CD-OE1 3.28Å; R147-E151 HydrophobicContact CG-CG 4.28Å; R147-E151 VanDerWaalsContact CG-OE1 3.23Å; R147-E151 WeakPolarHBondContact CG-OE1 3.45Å; R147-E151 WeakPolarHBondContact O-CB 3.36Å; R147-E151 WeakPolarHBondContact O-CG 3.17Å; R147-E151 PolarHBondContact O-N 3.35Å; A148-E151 PolarHBondContact O-N 2.86Å; L149-E151 VanDerWaalsContact C-N 3.3Å; L149-E151 PolarHBondContact O-N 3.23Å; E151-E153 VanDerWaalsContact C-N 3.33Å; E151-E153 PolarHBondContact O-N 3.34Å; E151-K154 PolarHBondContact O-N 3.13Å; E151-S155 WeakPolarHBondContact O-CB 3.48Å; E151-S155 PolarHBondContact O-N 2.86Å; E151-S155 PolarHBondContact O-OG 2.8Å
152L98Very high94.3Very high37 Ų3770.1 Ų70.119%0.19439%0.387CS..Hα-helixtrans-52.7-52.8172.9172.366.8000110.5Y57 F58 A148 L149 K154 S155Y57-L152 HydrophobicContact CD1-CD2 4.14Å; Y57-L152 HydrophobicContact CE1-CD2 3.61Å; F58-L152 HydrophobicContact CD1-CD2 3.95Å; F58-L152 HydrophobicContact CE1-CD2 4.47Å; A148-L152 WeakPolarHBondContact O-CB 3.35Å; A148-L152 PolarHBondContact O-N 2.83Å; L149-L152 PolarHBondContact O-N 3.5Å; L152-K154 VanDerWaalsContact C-N 3.32Å; L152-K154 PolarHBondContact O-N 3.12Å; L152-S155 PolarHBondContact O-N 3.16Å; L152-S155 VanDerWaalsContact O-N 3.16Å; L152-S155 PolarHBondContact O-OG 2.88Å
153E98.4Very high94.6Very high7 Ų775.9 Ų75.93%0.03341%0.413CS..Hα-helixtrans-64.2-37.3-177.3-64.5-170.5-172.200113Y57 Y89 G90 H127 R128 L149 E151 S155Y57-E153 HydrophobicContact CE2-CG 4.39Å; Y57-E153 PolarHBondContact OH-OE1 3.26Å; Y89-E153 HydrophobicContact CD1-CB 4.21Å; Y89-E153 HydrophobicContact CD1-CG 4.39Å; Y89-E153 HydrophobicContact CD2-CG 3.94Å; Y89-E153 HydrophobicContact CE1-CB 3.78Å; Y89-E153 HydrophobicContact CE1-CG 4.03Å; Y89-E153 WeakPolarHBondContact CE1-O 3.28Å; Y89-E153 HydrophobicContact CE2-CB 4.27Å; Y89-E153 HydrophobicContact CE2-CG 3.57Å; Y89-E153 HydrophobicContact CG-CG 4.35Å; Y89-E153 WeakPolarHBondContact OH-CA 3.44Å; G90-E153 PolarHBondContact N-OE2 3.29Å; H127-E153 IonicContact CD2-OE1 3.71Å; H127-E153 IonicContact CE1-OE1 2.8Å; H127-E153 IonicContact NE2-OE1 3.18Å; H127-E153 PolarHBondContact NE2-OE1 3.25Å; R128-E153 IonicContact CZ-OE1 2.75Å; R128-E153 IonicContact CZ-OE2 3.46Å; R128-E153 IonicContact NE-OE1 2.72Å; R128-E153 PolarHBondContact NE-OE1 3.3Å; R128-E153 IonicContact NE-OE2 3.27Å; R128-E153 PolarHBondContact NE-OE2 3.32Å; R128-E153 VanDerWaalsContact NH2-CD 3.29Å; R128-E153 IonicContact NH2-OE1 3.38Å; R128-E153 PolarHBondContact NH2-OE1 3.03Å; R128-E153 IonicContact NH2-OE2 2.78Å; R128-E153 PolarHBondContact NH2-OE2 2.85Å; L149-E153 WeakPolarHBondContact O-CG 3.46Å; L149-E153 PolarHBondContact O-N 2.78Å; E151-E153 VanDerWaalsContact C-N 3.33Å; E151-E153 PolarHBondContact O-N 3.34Å; E153-S155 VanDerWaalsContact C-N 3.34Å
154K97.4Very high94.8Very high183 Ų18380.2 Ų80.280%0.79643%0.43SS*.Hα-helixtrans-70.1-29.3176.8-173.9178.6177-175.10113.2L150 E151 L152 R156L150-K154 VanDerWaalsContact O-CB 3.31Å; L150-K154 WeakPolarHBondContact O-CB 3.48Å; L150-K154 PolarHBondContact O-N 2.91Å; E151-K154 PolarHBondContact O-N 3.13Å; L152-K154 VanDerWaalsContact C-N 3.32Å; L152-K154 PolarHBondContact O-N 3.12Å; K154-R156 VanDerWaalsContact C-N 3.31Å; K154-R156 PolarHBondContact O-N 3.22Å
155S95.8Very high94.5Very high87 Ų8784.8 Ų84.861%0.60845%0.454SS*.THydrogen-bonded Turntrans-82.4-1.8-175.867.90000115.1E151 L152 E153 A157E151-S155 WeakPolarHBondContact O-CB 3.48Å; E151-S155 PolarHBondContact O-N 2.86Å; E151-S155 PolarHBondContact O-OG 2.8Å; L152-S155 PolarHBondContact O-N 3.16Å; L152-S155 VanDerWaalsContact O-N 3.16Å; L152-S155 PolarHBondContact O-OG 2.88Å; E153-S155 VanDerWaalsContact C-N 3.34Å; S155-A157 PolarHBondContact O-N 3.32Å
156R94.1Very high94.5Very high104 Ų10486.2 Ų86.239%0.39247%0.466SS..PPolyproline II helixtrans-60.6126.3-176.2-167.8-172.9-179.6-157.25.8110.9Y89 K154Y89-R156 HydrophobicContact CE1-CB 4.02Å; Y89-R156 HydrophobicContact CE1-CG 4.4Å; K154-R156 VanDerWaalsContact C-N 3.31Å; K154-R156 PolarHBondContact O-N 3.22Å
157A91.4Very high94.5Very high70 Ų7089.8 Ų89.858%0.57949%0.487SS*.PPolyproline II helixtrans-66.5154.6173.200000111.2S155 A159S155-A157 PolarHBondContact O-N 3.32Å; A157-A159 PolarHBondContact O-N 3.21Å
158P90.4Very high94.4Very high75 Ų7589.6 Ų89.649%0.48749%0.494SS..PPolyproline II helixtrans-53.2134.5171.4-23.333.3000110.9D160 L161 F164P158-D160 VanDerWaalsContact C-N 3.29Å; P158-D160 PolarHBondContact O-N 3.15Å; P158-L161 HydrophobicContact CB-CD2 4.26Å; P158-F164 HydrophobicContact CB-CE2 3.98Å; P158-F164 HydrophobicContact CB-CZ 4.05Å; P158-F164 HydrophobicContact CG-CE2 3.96Å; P158-F164 HydrophobicContact CG-CZ 3.81Å
159A90.3Very high94.3Very high92 Ų9292.6 Ų92.676%0.7651%0.505SS*.SBendtrans-67.6-30.4-173.600000113.1A157A157-A159 PolarHBondContact O-N 3.21Å
160D91.7Very high94.1Very high74 Ų7497.9 Ų97.940%0.39653%0.534SS..  trans-132.6106.5-179.6-170.3-6.9000109.6P158 T162 L163P158-D160 VanDerWaalsContact C-N 3.29Å; P158-D160 PolarHBondContact O-N 3.15Å; D160-T162 PolarHBondContact O-N 3.21Å; D160-T162 VanDerWaalsContact OD1-CB 3.28Å; D160-T162 WeakPolarHBondContact OD1-CB 3.32Å; D160-T162 WeakPolarHBondContact OD1-CG2 3.37Å; D160-T162 PolarHBondContact OD1-N 2.63Å; D160-T162 PolarHBondContact OD1-OG1 3.45Å; D160-T162 PolarHBondContact OD2-OG1 2.98Å; D160-L163 HydrophobicContact CB-CD1 4.33Å; D160-L163 HydrophobicContact CB-CG 4.32Å
161L93.5Very high93.8Very high115 Ų115102.3 Ų102.360%0.60256%0.558SS**G310 helixtrans-73.8-15.8178-60.1-178.2000112.2P158 L163 F164P158-L161 HydrophobicContact CB-CD2 4.26Å; L161-L163 PolarHBondContact O-N 3.24Å; L161-F164 HydrophobicContact CB-CD2 4.33Å; L161-F164 HydrophobicContact CD2-CD2 4.09Å; L161-F164 HydrophobicContact CD2-CE2 3.73Å; L161-F164 WeakPolarHBondContact O-CB 3.46Å; L161-F164 VanDerWaalsContact O-CD2 3.32Å; L161-F164 WeakPolarHBondContact O-CD2 3.32Å; L161-F164 PolarHBondContact O-N 3.22Å; L161-F164 VanDerWaalsContact O-N 3.12Å
162T94Very high93.6Very high87 Ų87101.3 Ų101.353%0.53456%0.559SS.*G310 helixtrans-69.3-16.3178.971.30000112.6D160 F164 D165D160-T162 PolarHBondContact O-N 3.21Å; D160-T162 VanDerWaalsContact OD1-CB 3.28Å; D160-T162 WeakPolarHBondContact OD1-CB 3.32Å; D160-T162 WeakPolarHBondContact OD1-CG2 3.37Å; D160-T162 PolarHBondContact OD1-N 2.63Å; D160-T162 PolarHBondContact OD1-OG1 3.45Å; D160-T162 PolarHBondContact OD2-OG1 2.98Å; T162-F164 PolarHBondContact O-N 3.34Å; T162-D165 PolarHBondContact O-N 3.03Å
163L93.4Very high93.2Very high139 Ų139106.2 Ų106.273%0.72859%0.587SS**G310 helixtrans-70.1-6.3172.1-65.1177.7000113.7D160 L161D160-L163 HydrophobicContact CB-CD1 4.33Å; D160-L163 HydrophobicContact CB-CG 4.32Å; L161-L163 PolarHBondContact O-N 3.24Å
164F94.2Very high92.8Very high148 Ų148114.5 Ų114.565%0.64963%0.633SS**G310 helixtrans-94.1-7.8173.8-59.6-60.3000113.8P158 L161 T162P158-F164 HydrophobicContact CB-CE2 3.98Å; P158-F164 HydrophobicContact CB-CZ 4.05Å; P158-F164 HydrophobicContact CG-CE2 3.96Å; P158-F164 HydrophobicContact CG-CZ 3.81Å; L161-F164 HydrophobicContact CB-CD2 4.33Å; L161-F164 HydrophobicContact CD2-CD2 4.09Å; L161-F164 HydrophobicContact CD2-CE2 3.73Å; L161-F164 WeakPolarHBondContact O-CB 3.46Å; L161-F164 VanDerWaalsContact O-CD2 3.32Å; L161-F164 WeakPolarHBondContact O-CD2 3.32Å; L161-F164 PolarHBondContact O-N 3.22Å; L161-F164 VanDerWaalsContact O-N 3.12Å; T162-F164 PolarHBondContact O-N 3.34Å
165D87.2Confident92.4Very high200 Ų200108.3 Ų108.3100%1.0762%0.619SS**  trans-91.30174.3-64.9-33.6000111.3T162T162-D165 PolarHBondContact O-N 3.03Å

Retrieved 165 of 165 residues in 468.1 ms (Link to these results)

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