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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 Q58924, Species METJA (Methanocaldococcus jannaschii (strain ATCC 43067 / DSM 2661 / JAL-1 / JCM 10045 / NBRC 100440), Methanococcus jannaschii), Gene ogt, Length 167 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1M94.2Very high96.5Very high69 Ų6941 Ų4134%0.3419%0.192SC..  0150.7062.6178.878.400108.9G11 M12 F14 V40 H47M1-G11 WeakPolarHBondContact O-CA 3.17Å; M1-M12 HydrophobicContact CG-CB 4.31Å; M1-M12 WeakPolarHBondContact CG-O 3.36Å; M1-M12 PolarHBondContact N-O 3.09Å; M1-M12 PolarHBondContact O-N 2.81Å; M1-F14 HydrophobicContact CE-CD2 4.17Å; M1-F14 HydrophobicContact SD-CD2 4.48Å; M1-F14 HydrophobicContact SD-CE2 4.5Å; M1-V40 HydrophobicContact CB-CG2 3.8Å; M1-H47 HydrophobicContact SD-CB 4.1Å
2I96.7Very high96.6Very high0 Ų037.6 Ų37.60%018%0.176CC..EExtended strand (participates in β ladder)trans-119.4126.8173.4-60.1166.9000107.5F9 I10 I31 F32 G37 E38 V39 V40I2-F9 HydrophobicContact CG2-CB 3.95Å; I2-F9 HydrophobicContact CG2-CD1 3.89Å; I2-F9 HydrophobicContact CG2-CG 4.43Å; I2-I10 WeakPolarHBondContact CA-O 3.42Å; I2-I31 HydrophobicContact CD1-CG1 3.73Å; I2-I31 HydrophobicContact CD1-CG2 4.48Å; I2-I31 HydrophobicContact CG1-CG1 4.1Å; I2-I31 HydrophobicContact CG2-CG1 3.98Å; I2-F32 HydrophobicContact CD1-CE1 4.03Å; I2-G37 WeakPolarHBondContact CD1-O 3.43Å; I2-E38 PolarHBondContact N-O 3.13Å; I2-V39 HydrophobicContact CB-CG2 4.2Å; I2-V39 HydrophobicContact CG2-CG2 4.06Å; I2-V39 CarbonylContact O-C 3.55Å; I2-V39 WeakPolarHBondContact O-CA 3.29Å; I2-V40 PolarHBondContact O-N 3.47Å
3I96.7Very high96.6Very high1 Ų140.7 Ų40.71%0.00519%0.194CC..EExtended strand (participates in β ladder)trans-104.1132.3173.7-63.4-169.1000108.6I5 F9 I10 M12 P43 H47 L48 A51I3-I5 HydrophobicContact CG2-CG1 4.1Å; I3-F9 WeakPolarHBondContact O-CA 3.5Å; I3-I10 PolarHBondContact N-O 2.92Å; I3-I10 PolarHBondContact O-N 3.25Å; I3-M12 HydrophobicContact CB-CE 4.41Å; I3-M12 HydrophobicContact CD1-CE 3.43Å; I3-M12 VanDerWaalsContact CD1-CE 3.43Å; I3-M12 HydrophobicContact CG1-CE 3.85Å; I3-P43 HydrophobicContact CD1-CB 3.6Å; I3-P43 HydrophobicContact CD1-CG 4.1Å; I3-P43 HydrophobicContact CG1-CB 4.09Å; I3-P43 HydrophobicContact CG1-CG 4.45Å; I3-P43 HydrophobicContact CG2-CG 4.37Å; I3-H47 VanDerWaalsContact CD1-C 3.46Å; I3-H47 HydrophobicContact CD1-CB 3.72Å; I3-H47 WeakPolarHBondContact CD1-O 3.47Å; I3-L48 HydrophobicContact CG2-CD1 3.99Å; I3-A51 HydrophobicContact CB-CB 3.94Å; I3-A51 HydrophobicContact CD1-CB 4.11Å; I3-A51 HydrophobicContact CG2-CB 3.79Å
4Q96.7Very high96.6Very high86 Ų8640.6 Ų40.640%0.40219%0.192SC..EExtended strand (participates in β ladder)trans-96.1129171.7-176.1-179.3-12.500109.4E6 Y8 F9 V39Q4-E6 WeakPolarHBondContact CG-O 3.39Å; Q4-E6 PolarHBondContact NE2-O 3.46Å; Q4-Y8 CarbonylContact C-O 3.57Å; Q4-Y8 VanDerWaalsContact CA-O 3.31Å; Q4-Y8 WeakPolarHBondContact CA-O 3.49Å; Q4-F9 HydrophobicContact CB-CD1 4.13Å; Q4-F9 HydrophobicContact CB-CE1 3.83Å; Q4-F9 HydrophobicContact CB-CZ 4.29Å; Q4-F9 VanDerWaalsContact CD-CZ 3.44Å; Q4-F9 HydrophobicContact CG-CD1 4.34Å; Q4-F9 HydrophobicContact CG-CE1 3.79Å; Q4-F9 HydrophobicContact CG-CE2 4.23Å; Q4-F9 HydrophobicContact CG-CZ 3.71Å; Q4-V39 HydrophobicContact CB-CG1 4.22Å
5I96.5Very high96.5Very high26 Ų2645.5 Ų45.513%0.13321%0.212CC..EExtended strand (participates in β ladder)trans-128.1116.9169.2-58.9173.1000106.3I3 E7 Y8 I10 L48 A51 E52 L55I3-I5 HydrophobicContact CG2-CG1 4.1Å; I5-E7 PolarHBondContact O-N 3.16Å; I5-Y8 PolarHBondContact N-O 2.86Å; I5-Y8 PolarHBondContact O-N 2.93Å; I5-I10 HydrophobicContact CD1-CD1 4.48Å; I5-L48 HydrophobicContact CD1-CD1 4.37Å; I5-L48 HydrophobicContact CG1-CD1 4.23Å; I5-A51 HydrophobicContact CD1-CB 3.68Å; I5-E52 HydrophobicContact CD1-CB 4.32Å; I5-E52 HydrophobicContact CD1-CG 3.74Å; I5-L55 HydrophobicContact CB-CD2 4.06Å; I5-L55 HydrophobicContact CD1-CD2 4.46Å; I5-L55 HydrophobicContact CG2-CD2 3.59Å
6E94.2Very high96.3Very high150 Ų15047.3 Ų47.370%0.70125%0.246SC*.THydrogen-bonded Turntrans52-121.1-171.4-58176.8168.700110.4Q4Q4-E6 WeakPolarHBondContact CG-O 3.39Å; Q4-E6 PolarHBondContact NE2-O 3.46Å
7E95.9Very high96.2Very high88 Ų8851.2 Ų51.241%0.41127%0.268SS..THydrogen-bonded Turntrans-95.23.9176.280.5-84.7-173.600114.6I5 R27I5-E7 PolarHBondContact O-N 3.16Å; E7-R27 VanDerWaalsContact CD-NH1 3.31Å; E7-R27 IonicContact OE1-CZ 3.06Å; E7-R27 IonicContact OE1-NH1 2.73Å; E7-R27 PolarHBondContact OE1-NH1 3.47Å; E7-R27 IonicContact OE1-NH2 3.95Å; E7-R27 PolarHBondContact OE1-NH2 2.86Å
8Y97.7Very high96.2Very high27 Ų2751.9 Ų51.911%0.10627%0.27CS..EExtended strand (participates in β ladder)trans-97.5144.9-179.7-69-81.5000112.6Q4 I5 P25 L26 R27 L55 Y58 F59Q4-Y8 CarbonylContact C-O 3.57Å; Q4-Y8 VanDerWaalsContact CA-O 3.31Å; Q4-Y8 WeakPolarHBondContact CA-O 3.49Å; I5-Y8 PolarHBondContact N-O 2.86Å; I5-Y8 PolarHBondContact O-N 2.93Å; Y8-P25 HydrophobicContact CD1-CB 3.52Å; Y8-P25 HydrophobicContact CE1-CB 4.23Å; Y8-P25 HydrophobicContact CG-CB 4.01Å; Y8-L26 CarbonylContact C-O 3.54Å; Y8-L26 WeakPolarHBondContact CA-O 3.38Å; Y8-R27 VanDerWaalsContact CE2-NH1 3.34Å; Y8-R27 PolarHBondContact OH-NH1 3.36Å; Y8-L55 HydrophobicContact CD1-CD1 4.43Å; Y8-L55 HydrophobicContact CD2-CD1 3.86Å; Y8-L55 HydrophobicContact CE2-CD1 4.45Å; Y8-L55 HydrophobicContact CG-CD1 3.84Å; Y8-Y58 HydrophobicContact CE1-CE1 4.11Å; Y8-F59 HydrophobicContact CE1-CZ 4.48Å; Y8-F59 AromaticContact CE2-CE2 3.95Å; Y8-F59 HydrophobicContact CE2-CE2 3.95Å; Y8-F59 AromaticContact CE2-CZ 3.64Å; Y8-F59 HydrophobicContact CE2-CZ 3.64Å; Y8-F59 AromaticContact CZ-CZ 3.54Å; Y8-F59 VanDerWaalsContact OH-CZ 3.29Å; Y8-F59 WeakPolarHBondContact OH-CZ 3.44Å
9F97.8Very high96.3Very high4 Ų449.2 Ų49.22%0.01826%0.255CS..EExtended strand (participates in β ladder)trans-120.6127.1177.9-65.2-98.3000109.3I2 I3 Q4 L26 R28 I31 V39I2-F9 HydrophobicContact CG2-CB 3.95Å; I2-F9 HydrophobicContact CG2-CD1 3.89Å; I2-F9 HydrophobicContact CG2-CG 4.43Å; I3-F9 WeakPolarHBondContact O-CA 3.5Å; Q4-F9 HydrophobicContact CB-CD1 4.13Å; Q4-F9 HydrophobicContact CB-CE1 3.83Å; Q4-F9 HydrophobicContact CB-CZ 4.29Å; Q4-F9 VanDerWaalsContact CD-CZ 3.44Å; Q4-F9 HydrophobicContact CG-CD1 4.34Å; Q4-F9 HydrophobicContact CG-CE1 3.79Å; Q4-F9 HydrophobicContact CG-CE2 4.23Å; Q4-F9 HydrophobicContact CG-CZ 3.71Å; F9-L26 PolarHBondContact N-O 3.41Å; F9-L26 PolarHBondContact O-N 3.05Å; F9-R28 HydrophobicContact CD2-CB 4.06Å; F9-R28 HydrophobicContact CE2-CB 3.58Å; F9-R28 HydrophobicContact CE2-CG 4.38Å; F9-R28 HydrophobicContact CZ-CB 3.98Å; F9-R28 HydrophobicContact CZ-CG 4.29Å; F9-I31 HydrophobicContact CB-CB 4.02Å; F9-I31 HydrophobicContact CB-CD1 4.47Å; F9-I31 HydrophobicContact CB-CG1 4.08Å; F9-I31 HydrophobicContact CB-CG2 4.29Å; F9-V39 HydrophobicContact CD1-CG2 4.09Å; F9-V39 HydrophobicContact CE1-CG1 4.23Å; F9-V39 HydrophobicContact CE1-CG2 4.04Å
10I98Very high96.4Very high0 Ų047.7 Ų47.70%025%0.248CC..EExtended strand (participates in β ladder)trans-122.4111.4-179.5-57.7167.7000107.8I2 I3 I5 M12 P25 A51 I54 L55I2-I10 WeakPolarHBondContact CA-O 3.42Å; I3-I10 PolarHBondContact N-O 2.92Å; I3-I10 PolarHBondContact O-N 3.25Å; I5-I10 HydrophobicContact CD1-CD1 4.48Å; I10-M12 HydrophobicContact CG2-CG 3.96Å; I10-M12 HydrophobicContact CG2-SD 4.34Å; I10-P25 HydrophobicContact CD1-CG 4.08Å; I10-P25 HydrophobicContact CG1-CB 4.27Å; I10-P25 HydrophobicContact CG1-CG 4.12Å; I10-A51 HydrophobicContact CD1-CB 4.11Å; I10-A51 WeakPolarHBondContact CD1-O 3.36Å; I10-I54 HydrophobicContact CD1-CB 4.32Å; I10-I54 HydrophobicContact CD1-CG2 4.17Å; I10-I54 HydrophobicContact CG2-CB 4.47Å; I10-I54 HydrophobicContact CG2-CD1 4.1Å; I10-I54 HydrophobicContact CG2-CG2 4.03Å; I10-L55 HydrophobicContact CD1-CB 4.17Å
11G97.6Very high96.4Very high0 Ų050.9 Ų50.90%026%0.257CS..EExtended strand (participates in β ladder)trans-79.5132.5173.700000110.2M1 N22 T23 M35M1-G11 WeakPolarHBondContact O-CA 3.17Å; G11-N22 CarbonylContact O-C 3.59Å; G11-N22 WeakPolarHBondContact O-CA 3.28Å; G11-T23 PolarHBondContact N-OG1 3.1Å; G11-T23 PolarHBondContact O-N 3.03Å; G11-M35 WeakPolarHBondContact CA-SD 3.16Å
12M97.4Very high96.6Very high0 Ų047.6 Ų47.60%024%0.241CC..EExtended strand (participates in β ladder)trans-138.9146.3178.8-59.5-174.8-65.300111.8M1 I3 I10 F14 L19 R21 N22 M35 H47 V50 A51 I54M1-M12 HydrophobicContact CG-CB 4.31Å; M1-M12 WeakPolarHBondContact CG-O 3.36Å; M1-M12 PolarHBondContact N-O 3.09Å; M1-M12 PolarHBondContact O-N 2.81Å; I3-M12 HydrophobicContact CB-CE 4.41Å; I3-M12 HydrophobicContact CD1-CE 3.43Å; I3-M12 VanDerWaalsContact CD1-CE 3.43Å; I3-M12 HydrophobicContact CG1-CE 3.85Å; I10-M12 HydrophobicContact CG2-CG 3.96Å; I10-M12 HydrophobicContact CG2-SD 4.34Å; M12-F14 HydrophobicContact CB-CD2 4.25Å; M12-F14 HydrophobicContact CB-CE2 3.69Å; M12-F14 HydrophobicContact CE-CE2 4.08Å; M12-F14 HydrophobicContact CG-CE2 4.45Å; M12-F14 HydrophobicContact SD-CE2 4.02Å; M12-F14 HydrophobicContact SD-CZ 4.22Å; M12-L19 HydrophobicContact CB-CD1 3.95Å; M12-L19 HydrophobicContact CG-CD1 4.2Å; M12-L19 HydrophobicContact SD-CD1 4.33Å; M12-R21 CarbonylContact C-O 3.57Å; M12-R21 WeakPolarHBondContact CA-O 3.25Å; M12-N22 HydrophobicContact CG-CB 4.22Å; M12-M35 PolarHBondContact N-SD 3.34Å; M12-M35 VanDerWaalsContact N-SD 3.41Å; M12-H47 WeakPolarHBondContact CE-O 3.33Å; M12-V50 HydrophobicContact SD-CB 4.21Å; M12-V50 HydrophobicContact SD-CG1 3.65Å; M12-A51 HydrophobicContact CE-CB 3.9Å; M12-A51 HydrophobicContact SD-CB 4.38Å; M12-I54 HydrophobicContact CG-CD1 4.47Å; M12-I54 HydrophobicContact SD-CD1 3.93Å
13I96.7Very high96.7Very high78 Ų7847.6 Ų47.640%0.424%0.241SC..EExtended strand (participates in β ladder)trans-128.5129171.5-52.7-179.1000107.8V20 R21 M35I13-V20 HydrophobicContact CB-CG2 3.98Å; I13-V20 HydrophobicContact CG2-CG2 3.7Å; I13-V20 WeakPolarHBondContact O-CG2 3.41Å; I13-V20 PolarHBondContact O-N 2.92Å; I13-R21 HydrophobicContact CB-CB 4.12Å; I13-R21 HydrophobicContact CD1-CB 4.31Å; I13-R21 HydrophobicContact CG1-CB 4.31Å; I13-R21 PolarHBondContact N-O 3.32Å; I13-R21 PolarHBondContact O-N 3.25Å; I13-M35 HydrophobicContact CD1-CE 4.18Å; I13-M35 HydrophobicContact CG1-CE 3.87Å; I13-M35 HydrophobicContact CG1-SD 4.23Å
14F96.3Very high96.7Very high40 Ų4047.6 Ų47.618%0.17524%0.241CC..EExtended strand (participates in β ladder)trans-114.8153.3177.2-71.2-99.2000110.7M1 M12 Q18 L19 H47 V50M1-F14 HydrophobicContact CE-CD2 4.17Å; M1-F14 HydrophobicContact SD-CD2 4.48Å; M1-F14 HydrophobicContact SD-CE2 4.5Å; M12-F14 HydrophobicContact CB-CD2 4.25Å; M12-F14 HydrophobicContact CB-CE2 3.69Å; M12-F14 HydrophobicContact CE-CE2 4.08Å; M12-F14 HydrophobicContact CG-CE2 4.45Å; M12-F14 HydrophobicContact SD-CE2 4.02Å; M12-F14 HydrophobicContact SD-CZ 4.22Å; F14-Q18 CarbonylContact C-O 3.57Å; F14-Q18 VanDerWaalsContact CA-O 3.28Å; F14-Q18 WeakPolarHBondContact CA-O 3.42Å; F14-L19 HydrophobicContact CD1-CB 4.17Å; F14-L19 HydrophobicContact CD1-CD1 4.43Å; F14-L19 HydrophobicContact CD2-CD1 4.19Å; F14-L19 HydrophobicContact CE1-CB 3.79Å; F14-L19 HydrophobicContact CE1-CD1 3.99Å; F14-L19 HydrophobicContact CE1-CG 4.5Å; F14-L19 HydrophobicContact CE2-CD1 3.72Å; F14-L19 HydrophobicContact CZ-CB 4.26Å; F14-L19 HydrophobicContact CZ-CD1 3.62Å; F14-L19 HydrophobicContact CZ-CG 4.5Å; F14-H47 AromaticContact CD2-CD2 3.73Å; F14-H47 AromaticContact CD2-NE2 3.96Å; F14-H47 AromaticContact CE2-CD2 3.5Å; F14-H47 VanDerWaalsContact CE2-CD2 3.5Å; F14-H47 WeakPolarHBondContact CE2-CD2 3.31Å; F14-H47 AromaticContact CZ-CD2 3.76Å; F14-V50 HydrophobicContact CE1-CG2 4.42Å; F14-V50 HydrophobicContact CZ-CB 4.17Å; F14-V50 HydrophobicContact CZ-CG1 3.93Å; F14-V50 HydrophobicContact CZ-CG2 4.15Å
15K95.3Very high96.8Very high114 Ų11443.5 Ų43.550%0.49622%0.222SC..EExtended strand (participates in β ladder)trans-129.6102.7169.8-176.2173.9-179170.10108Q18 V20 E76K15-Q18 PolarHBondContact N-O 3.32Å; K15-Q18 PolarHBondContact O-N 2.89Å; K15-V20 HydrophobicContact CB-CG1 3.8Å; K15-E76 IonicContact NZ-OE1 3.73Å; K15-E76 PolarHBondContact NZ-OE1 2.9Å; K15-E76 IonicContact NZ-OE2 3.25Å
16G93.8Very high96.8Very high73 Ų7342.3 Ų42.375%0.75322%0.216SC*.THydrogen-bonded Turntrans61.1-135.5-16000000109.7Q18G16-Q18 VanDerWaalsContact C-N 3.29Å; G16-Q18 PolarHBondContact O-N 2.84Å
17N93.5Very high96.9Very high115 Ų11539.1 Ų39.162%0.61520%0.197SC*.THydrogen-bonded Turntrans-85.38.7178.168.1-9.6000114.5
18Q96.9Very high96.7Very high64 Ų6441 Ų4130%0.29920%0.201SC..EExtended strand (participates in β ladder)trans-104.6125.8-175.5-53.4-165.8-72.400111.2F14 K15 G16 V20 S72 K74F14-Q18 CarbonylContact C-O 3.57Å; F14-Q18 VanDerWaalsContact CA-O 3.28Å; F14-Q18 WeakPolarHBondContact CA-O 3.42Å; K15-Q18 PolarHBondContact N-O 3.32Å; K15-Q18 PolarHBondContact O-N 2.89Å; G16-Q18 VanDerWaalsContact C-N 3.29Å; G16-Q18 PolarHBondContact O-N 2.84Å; Q18-V20 PolarHBondContact O-N 2.81Å; Q18-S72 WeakPolarHBondContact CA-O 3.42Å; Q18-K74 HydrophobicContact CB-CB 4.22Å
19L97.9Very high96.5Very high0 Ų046.3 Ų46.30%023%0.227CC..EExtended strand (participates in β ladder)trans-68.2119.7170.3-176.670.3000109.4M12 F14 R21 N22 V50 I54 I71 S72 Y73 K74 L122 I125M12-L19 HydrophobicContact CB-CD1 3.95Å; M12-L19 HydrophobicContact CG-CD1 4.2Å; M12-L19 HydrophobicContact SD-CD1 4.33Å; F14-L19 HydrophobicContact CD1-CB 4.17Å; F14-L19 HydrophobicContact CD1-CD1 4.43Å; F14-L19 HydrophobicContact CD2-CD1 4.19Å; F14-L19 HydrophobicContact CE1-CB 3.79Å; F14-L19 HydrophobicContact CE1-CD1 3.99Å; F14-L19 HydrophobicContact CE1-CG 4.5Å; F14-L19 HydrophobicContact CE2-CD1 3.72Å; F14-L19 HydrophobicContact CZ-CB 4.26Å; F14-L19 HydrophobicContact CZ-CD1 3.62Å; F14-L19 HydrophobicContact CZ-CG 4.5Å; L19-R21 WeakPolarHBondContact CD1-O 3.44Å; L19-N22 HydrophobicContact CD1-CB 4.41Å; L19-N22 HydrophobicContact CD2-CB 4.28Å; L19-V50 HydrophobicContact CD2-CG1 4.11Å; L19-I54 HydrophobicContact CD2-CD1 4.38Å; L19-I71 HydrophobicContact CB-CG2 3.98Å; L19-I71 HydrophobicContact CD2-CG2 3.96Å; L19-S72 PolarHBondContact N-O 2.77Å; L19-Y73 CarbonylContact O-C 3.59Å; L19-Y73 WeakPolarHBondContact O-CA 3.41Å; L19-Y73 WeakPolarHBondContact O-CB 3.2Å; L19-K74 PolarHBondContact O-N 2.69Å; L19-L122 HydrophobicContact CD2-CD2 3.9Å; L19-L122 HydrophobicContact CG-CD2 3.87Å; L19-I125 HydrophobicContact CD2-CD1 3.63Å
20V97.7Very high96.2Very high18 Ų1848.7 Ų48.711%0.10924%0.237CC..EExtended strand (participates in β ladder)trans-106.5-23.1179.3-65.70000112.9I13 K15 Q18 K74 P121I13-V20 HydrophobicContact CB-CG2 3.98Å; I13-V20 HydrophobicContact CG2-CG2 3.7Å; I13-V20 WeakPolarHBondContact O-CG2 3.41Å; I13-V20 PolarHBondContact O-N 2.92Å; K15-V20 HydrophobicContact CB-CG1 3.8Å; Q18-V20 PolarHBondContact O-N 2.81Å; V20-K74 HydrophobicContact CG1-CB 4.2Å; V20-P121 WeakPolarHBondContact O-CB 3.37Å
21R97.6Very high95.9Very high115 Ų11548.7 Ų48.743%0.43424%0.237SC..EExtended strand (participates in β ladder)trans-153.5141.3176.1-171.8175.9176.7147.4-8.1111.1M12 I13 L19 M35 P121M12-R21 CarbonylContact C-O 3.57Å; M12-R21 WeakPolarHBondContact CA-O 3.25Å; I13-R21 HydrophobicContact CB-CB 4.12Å; I13-R21 HydrophobicContact CD1-CB 4.31Å; I13-R21 HydrophobicContact CG1-CB 4.31Å; I13-R21 PolarHBondContact N-O 3.32Å; I13-R21 PolarHBondContact O-N 3.25Å; L19-R21 WeakPolarHBondContact CD1-O 3.44Å; R21-M35 HydrophobicContact CG-CE 4.28Å; R21-P121 CarbonylContact C-O 3.59Å; R21-P121 VanDerWaalsContact CA-O 3.26Å; R21-P121 WeakPolarHBondContact CA-O 3.39Å; R21-P121 HydrophobicContact CB-CB 4.37Å; R21-P121 HydrophobicContact CG-CB 4.28Å; R21-P121 WeakPolarHBondContact CG-O 3.33Å
22N98Very high95.3Very high0 Ų053.5 Ų53.50%026%0.259CS..EExtended strand (participates in β ladder)trans-137160.8165.670.1-78000112.3G11 M12 L19 I54 P121 L122 P123G11-N22 CarbonylContact O-C 3.59Å; G11-N22 WeakPolarHBondContact O-CA 3.28Å; M12-N22 HydrophobicContact CG-CB 4.22Å; L19-N22 HydrophobicContact CD1-CB 4.41Å; L19-N22 HydrophobicContact CD2-CB 4.28Å; N22-I54 HydrophobicContact CB-CD1 3.86Å; N22-P121 PolarHBondContact N-O 3.04Å; N22-L122 VanDerWaalsContact OD1-CA 3.23Å; N22-L122 WeakPolarHBondContact OD1-CA 3.5Å; N22-L122 VanDerWaalsContact OD1-CD2 3.29Å; N22-L122 WeakPolarHBondContact OD1-CD2 3.41Å; N22-P123 PolarHBondContact ND2-O 3.18Å; N22-P123 WeakPolarHBondContact O-CD 3.42Å; N22-P123 WeakPolarHBondContact O-CG 3.39Å
23T98.1Very high94.8Very high1 Ų159.6 Ų59.61%0.00629%0.291CS..PPolyproline II helixtrans-91.6166.8159.968.80000109.7G11 L26 I31 F34 M35G11-T23 PolarHBondContact N-OG1 3.1Å; G11-T23 PolarHBondContact O-N 3.03Å; T23-L26 HydrophobicContact CG2-CD1 4.26Å; T23-I31 HydrophobicContact CG2-CD1 4.03Å; T23-F34 HydrophobicContact CG2-CB 4.06Å; T23-M35 HydrophobicContact CG2-CB 4.11Å; T23-M35 HydrophobicContact CG2-CE 4.17Å
24I97.7Very high94.4Very high0 Ų058.6 Ų58.60%028%0.284CS..PPolyproline II helixtrans-70.1170.1157.767.4177.1000109.5L26 Y58 P123 L124 Y140 Y142 K146I24-L26 HydrophobicContact CD1-CD2 4.22Å; I24-L26 HydrophobicContact CG1-CD2 3.76Å; I24-L26 HydrophobicContact CG1-CG 4.18Å; I24-L26 WeakPolarHBondContact O-CG 3.21Å; I24-L26 PolarHBondContact O-N 3.28Å; I24-Y58 HydrophobicContact CB-CD2 4.45Å; I24-Y58 HydrophobicContact CD1-CE2 4.25Å; I24-P123 HydrophobicContact CG2-CB 3.8Å; I24-P123 HydrophobicContact CG2-CG 3.91Å; I24-L124 HydrophobicContact CB-CD1 3.94Å; I24-L124 HydrophobicContact CB-CG 4.45Å; I24-L124 HydrophobicContact CG2-CD1 3.71Å; I24-L124 HydrophobicContact CG2-CD2 4.35Å; I24-L124 HydrophobicContact CG2-CG 3.69Å; I24-Y140 HydrophobicContact CD1-CE1 4.33Å; I24-Y142 VanDerWaalsContact CD1-CB 3.42Å; I24-Y142 HydrophobicContact CD1-CD1 3.92Å; I24-Y142 HydrophobicContact CD1-CD2 4.15Å; I24-Y142 HydrophobicContact CD1-CG 3.57Å; I24-Y142 HydrophobicContact CG1-CD1 3.73Å; I24-Y142 HydrophobicContact CG1-CD2 4.33Å; I24-Y142 HydrophobicContact CG1-CE1 4.14Å; I24-Y142 HydrophobicContact CG1-CG 3.83Å; I24-Y142 HydrophobicContact CG2-CD2 4.14Å; I24-Y142 HydrophobicContact CG2-CE2 4.19Å; I24-Y142 HydrophobicContact CG2-CG 4.48Å; I24-K146 HydrophobicContact CD1-CB 4.22Å; I24-K146 HydrophobicContact CD1-CD 3.42Å; I24-K146 VanDerWaalsContact CD1-CD 3.42Å; I24-K146 HydrophobicContact CD1-CG 4.43Å
25P97.9Very high94Very high1 Ų157.3 Ų57.31%0.00628%0.279CS..PPolyproline II helixtrans-58.6125.4165.4-26.637.9000111.3Y8 I10 I54 L55 Y58Y8-P25 HydrophobicContact CD1-CB 3.52Å; Y8-P25 HydrophobicContact CE1-CB 4.23Å; Y8-P25 HydrophobicContact CG-CB 4.01Å; I10-P25 HydrophobicContact CD1-CG 4.08Å; I10-P25 HydrophobicContact CG1-CB 4.27Å; I10-P25 HydrophobicContact CG1-CG 4.12Å; P25-I54 HydrophobicContact CG-CG2 4.38Å; P25-L55 HydrophobicContact CB-CD1 3.74Å; P25-L55 HydrophobicContact CG-CD1 3.63Å; P25-Y58 HydrophobicContact CB-CD1 3.95Å; P25-Y58 HydrophobicContact CB-CE1 4.35Å; P25-Y58 HydrophobicContact CB-CG 4.15Å; P25-Y58 HydrophobicContact CG-CD1 3.89Å; P25-Y58 HydrophobicContact CG-CD2 4.33Å; P25-Y58 HydrophobicContact CG-CG 3.66Å
26L97.2Very high93.6Very high0 Ų058.8 Ų58.80%029%0.292CS..BIsolated β-bridgetrans-125.8158.5-176.1-67.3175.5000110.4Y8 F9 T23 I24 E30 I31 F34 Y142 K146Y8-L26 CarbonylContact C-O 3.54Å; Y8-L26 WeakPolarHBondContact CA-O 3.38Å; F9-L26 PolarHBondContact N-O 3.41Å; F9-L26 PolarHBondContact O-N 3.05Å; T23-L26 HydrophobicContact CG2-CD1 4.26Å; I24-L26 HydrophobicContact CD1-CD2 4.22Å; I24-L26 HydrophobicContact CG1-CD2 3.76Å; I24-L26 HydrophobicContact CG1-CG 4.18Å; I24-L26 WeakPolarHBondContact O-CG 3.21Å; I24-L26 PolarHBondContact O-N 3.28Å; L26-E30 HydrophobicContact CB-CB 4.14Å; L26-E30 HydrophobicContact CD2-CB 4.31Å; L26-I31 HydrophobicContact CB-CB 4.43Å; L26-I31 HydrophobicContact CB-CD1 4.45Å; L26-I31 HydrophobicContact CD1-CD1 3.77Å; L26-F34 HydrophobicContact CD1-CB 4.03Å; L26-F34 HydrophobicContact CD1-CD2 3.48Å; L26-F34 VanDerWaalsContact CD1-CD2 3.48Å; L26-F34 HydrophobicContact CD1-CE2 4.24Å; L26-F34 HydrophobicContact CD1-CG 3.96Å; L26-F34 HydrophobicContact CD2-CD2 4.36Å; L26-F34 HydrophobicContact CD2-CE2 4.33Å; L26-Y142 HydrophobicContact CD1-CD1 4.44Å; L26-Y142 HydrophobicContact CD1-CE1 4.33Å; L26-Y142 HydrophobicContact CD2-CD1 4.09Å; L26-K146 HydrophobicContact CD2-CD 4.42Å
27R95.9Very high93.2Very high83 Ų8357 Ų5731%0.31327%0.273SS..  trans-78.9164.6167-58.1-59.8-160.9-156.314.2110.8E7 Y8 E29 E30 I31E7-R27 VanDerWaalsContact CD-NH1 3.31Å; E7-R27 IonicContact OE1-CZ 3.06Å; E7-R27 IonicContact OE1-NH1 2.73Å; E7-R27 PolarHBondContact OE1-NH1 3.47Å; E7-R27 IonicContact OE1-NH2 3.95Å; E7-R27 PolarHBondContact OE1-NH2 2.86Å; Y8-R27 VanDerWaalsContact CE2-NH1 3.34Å; Y8-R27 PolarHBondContact OH-NH1 3.36Å; R27-E29 VanDerWaalsContact C-N 3.25Å; R27-E29 HydrophobicContact CB-CG 4.37Å; R27-E29 VanDerWaalsContact CB-OE1 3.23Å; R27-E29 WeakPolarHBondContact CB-OE1 3.46Å; R27-E29 VanDerWaalsContact CB-OE2 3.31Å; R27-E29 WeakPolarHBondContact CB-OE2 3.29Å; R27-E29 PolarHBondContact O-N 3.05Å; R27-E30 HydrophobicContact CB-CG 4.21Å; R27-E30 PolarHBondContact N-OE2 3.21Å; R27-E30 PolarHBondContact O-N 3.3Å; R27-I31 PolarHBondContact O-N 3.27Å; R27-I31 VanDerWaalsContact O-N 3.14Å
28R92.2Very high93Very high128 Ų12859.3 Ų59.348%0.48328%0.281SS..Hα-helixtrans-57.1-39.6-176.7179.2175-77.9-90.51112.4F9 E30 I31F9-R28 HydrophobicContact CD2-CB 4.06Å; F9-R28 HydrophobicContact CE2-CB 3.58Å; F9-R28 HydrophobicContact CE2-CG 4.38Å; F9-R28 HydrophobicContact CZ-CB 3.98Å; F9-R28 HydrophobicContact CZ-CG 4.29Å; R28-E30 PolarHBondContact O-N 2.98Å; R28-I31 WeakPolarHBondContact O-CG2 3.41Å
29E92.5Very high92.8Very high139 Ų13958.8 Ų58.865%0.6528%0.281SS*.Hα-helixtrans-70.7-17178.963-83.4-164.300113.1R27R27-E29 VanDerWaalsContact C-N 3.25Å; R27-E29 HydrophobicContact CB-CG 4.37Å; R27-E29 VanDerWaalsContact CB-OE1 3.23Å; R27-E29 WeakPolarHBondContact CB-OE1 3.46Å; R27-E29 VanDerWaalsContact CB-OE2 3.31Å; R27-E29 WeakPolarHBondContact CB-OE2 3.29Å; R27-E29 PolarHBondContact O-N 3.05Å
30E93.1Very high92.6Very high53 Ų5361.2 Ų61.225%0.24830%0.296CS..Hα-helixtrans-99.7-33.9-176.3-55.4-176.4105.700113L26 R27 R28 F32 N33 F34 K146L26-E30 HydrophobicContact CB-CB 4.14Å; L26-E30 HydrophobicContact CD2-CB 4.31Å; R27-E30 HydrophobicContact CB-CG 4.21Å; R27-E30 PolarHBondContact N-OE2 3.21Å; R27-E30 PolarHBondContact O-N 3.3Å; R28-E30 PolarHBondContact O-N 2.98Å; E30-F32 VanDerWaalsContact C-N 3.29Å; E30-F32 PolarHBondContact O-N 3.02Å; E30-N33 VanDerWaalsContact O-CB 3.28Å; E30-N33 WeakPolarHBondContact O-CB 3.4Å; E30-N33 PolarHBondContact O-N 3.46Å; E30-N33 PolarHBondContact O-ND2 2.9Å; E30-F34 WeakPolarHBondContact O-CD2 3.37Å; E30-K146 WeakPolarHBondContact OE1-CE 3.28Å; E30-K146 IonicContact OE1-NZ 3.31Å; E30-K146 PolarHBondContact OE1-NZ 3.4Å; E30-K146 WeakPolarHBondContact OE2-CE 3.15Å; E30-K146 IonicContact OE2-NZ 3.5Å; E30-K146 PolarHBondContact OE2-NZ 3.41Å
31I89.7Confident92.2Very high0 Ų066.3 Ų66.30%033%0.333CS..Hα-helixtrans-56.9-41.4-167.9-173.458.7000113.1I2 F9 T23 L26 R27 R28 N33 F34 M35I2-I31 HydrophobicContact CD1-CG1 3.73Å; I2-I31 HydrophobicContact CD1-CG2 4.48Å; I2-I31 HydrophobicContact CG1-CG1 4.1Å; I2-I31 HydrophobicContact CG2-CG1 3.98Å; F9-I31 HydrophobicContact CB-CB 4.02Å; F9-I31 HydrophobicContact CB-CD1 4.47Å; F9-I31 HydrophobicContact CB-CG1 4.08Å; F9-I31 HydrophobicContact CB-CG2 4.29Å; T23-I31 HydrophobicContact CG2-CD1 4.03Å; L26-I31 HydrophobicContact CB-CB 4.43Å; L26-I31 HydrophobicContact CB-CD1 4.45Å; L26-I31 HydrophobicContact CD1-CD1 3.77Å; R27-I31 PolarHBondContact O-N 3.27Å; R27-I31 VanDerWaalsContact O-N 3.14Å; R28-I31 WeakPolarHBondContact O-CG2 3.41Å; I31-N33 PolarHBondContact O-N 3.37Å; I31-F34 PolarHBondContact O-N 3.5Å; I31-M35 PolarHBondContact O-N 2.95Å
32F86.4Confident91.9Very high101 Ų10167.6 Ų67.644%0.44335%0.348SS..THydrogen-bonded Turntrans-70.6-10.7-179.2-60.2-69.4000113.5I2 E30 F34I2-F32 HydrophobicContact CD1-CE1 4.03Å; E30-F32 VanDerWaalsContact C-N 3.29Å; E30-F32 PolarHBondContact O-N 3.02Å; F32-F34 VanDerWaalsContact C-N 3.3Å
33N87.5Confident91.7Very high128 Ų12868.7 Ų68.768%0.68436%0.355SS*.THydrogen-bonded Turntrans-78-16.5169.3-59.9-43.5000112.7E30 I31E30-N33 VanDerWaalsContact O-CB 3.28Å; E30-N33 WeakPolarHBondContact O-CB 3.4Å; E30-N33 PolarHBondContact O-N 3.46Å; E30-N33 PolarHBondContact O-ND2 2.9Å; I31-N33 PolarHBondContact O-N 3.37Å
34F88.2Confident91.5Very high57 Ų5774.4 Ų74.425%0.2538%0.382CS..THydrogen-bonded Turntrans-118.5-29.5-171.9-68.7-79.3000113.9T23 L26 E30 I31 F32 S141 Y142T23-F34 HydrophobicContact CG2-CB 4.06Å; L26-F34 HydrophobicContact CD1-CB 4.03Å; L26-F34 HydrophobicContact CD1-CD2 3.48Å; L26-F34 VanDerWaalsContact CD1-CD2 3.48Å; L26-F34 HydrophobicContact CD1-CE2 4.24Å; L26-F34 HydrophobicContact CD1-CG 3.96Å; L26-F34 HydrophobicContact CD2-CD2 4.36Å; L26-F34 HydrophobicContact CD2-CE2 4.33Å; E30-F34 WeakPolarHBondContact O-CD2 3.37Å; I31-F34 PolarHBondContact O-N 3.5Å; F32-F34 VanDerWaalsContact C-N 3.3Å; F34-S141 VanDerWaalsContact CE1-O 3.29Å; F34-S141 WeakPolarHBondContact CE1-O 3.26Å; F34-Y142 HydrophobicContact CB-CE1 4.21Å; F34-Y142 AromaticContact CD1-CD1 3.55Å; F34-Y142 HydrophobicContact CD1-CD1 3.55Å; F34-Y142 AromaticContact CD1-CE1 3.35Å; F34-Y142 HydrophobicContact CD1-CE1 3.35Å; F34-Y142 HydrophobicContact CD2-CD1 4.15Å; F34-Y142 HydrophobicContact CD2-CE1 4.28Å; F34-Y142 AromaticContact CE1-CD1 3.39Å; F34-Y142 HydrophobicContact CE1-CD1 3.39Å; F34-Y142 AromaticContact CE1-CE1 3.72Å; F34-Y142 HydrophobicContact CE1-CE1 3.72Å; F34-Y142 HydrophobicContact CE1-CG 4.06Å; F34-Y142 HydrophobicContact CE2-CD1 4.01Å; F34-Y142 AromaticContact CG-CD1 3.94Å; F34-Y142 HydrophobicContact CG-CD1 3.94Å; F34-Y142 AromaticContact CG-CE1 3.68Å; F34-Y142 HydrophobicContact CG-CE1 3.68Å; F34-Y142 AromaticContact CZ-CD1 3.64Å; F34-Y142 HydrophobicContact CZ-CD1 3.64Å; F34-Y142 HydrophobicContact CZ-CE1 4.32Å; F34-Y142 HydrophobicContact CZ-CG 4.31Å
35M87.4Confident91.4Very high13 Ų1381 Ų816%0.06442%0.417CS..  trans-151.7123.8-179.4-175.2172.7-66.500110.3G11 M12 I13 R21 T23 I31G11-M35 WeakPolarHBondContact CA-SD 3.16Å; M12-M35 PolarHBondContact N-SD 3.34Å; M12-M35 VanDerWaalsContact N-SD 3.41Å; I13-M35 HydrophobicContact CD1-CE 4.18Å; I13-M35 HydrophobicContact CG1-CE 3.87Å; I13-M35 HydrophobicContact CG1-SD 4.23Å; R21-M35 HydrophobicContact CG-CE 4.28Å; T23-M35 HydrophobicContact CG2-CB 4.11Å; T23-M35 HydrophobicContact CG2-CE 4.17Å; I31-M35 PolarHBondContact O-N 2.95Å
36D86.4Confident91.2Very high146 Ų14686.1 Ų86.178%0.78144%0.441SS*.  trans-75.3136.3161.4-62-44.6000109
37G85Confident91.2Very high34 Ų3487 Ų8735%0.35145%0.445SS..  trans169171.7178.600000111.8I2I2-G37 WeakPolarHBondContact CD1-O 3.43Å
38E90Very high91.2Very high165 Ų16585.7 Ų85.777%0.77144%0.444SS*.  trans-95.3139.3178.1-63.8177.6169.700110.2I2 V40I2-E38 PolarHBondContact N-O 3.13Å; E38-V40 PolarHBondContact O-N 2.87Å
39V92.3Very high91.4Very high52 Ų5285.5 Ų85.532%0.31545%0.447SS..BIsolated β-bridgetrans-72.1114.3167.5-177.30000107.4I2 Q4 F9I2-V39 HydrophobicContact CB-CG2 4.2Å; I2-V39 HydrophobicContact CG2-CG2 4.06Å; I2-V39 CarbonylContact O-C 3.55Å; I2-V39 WeakPolarHBondContact O-CA 3.29Å; Q4-V39 HydrophobicContact CB-CG1 4.22Å; F9-V39 HydrophobicContact CD1-CG2 4.09Å; F9-V39 HydrophobicContact CE1-CG1 4.23Å; F9-V39 HydrophobicContact CE1-CG2 4.04Å
40V93.1Very high91.7Very high51 Ų5179.7 Ų79.731%0.30942%0.421SS..  trans-83.1119.2-177.7-176.30000108.6M1 I2 E38 P43M1-V40 HydrophobicContact CB-CG2 3.8Å; I2-V40 PolarHBondContact O-N 3.47Å; E38-V40 PolarHBondContact O-N 2.87Å; V40-P43 HydrophobicContact CG1-CB 4.17Å
41S89.9Confident91.9Very high126 Ų12677.2 Ų77.288%0.88141%0.409SS*.SBendtrans-74.8-30.1-176.852.90000113.8
42N92.5Very high92.3Very high142 Ų14281.3 Ų81.376%0.75943%0.428SS*.SBendtrans-134.474177.7-170.347.5000110
43P92.7Very high92.9Very high23 Ų2377.2 Ų77.215%0.14941%0.411CS..  trans-65.6148179.329.3-34.2000110.3I3 V40 L48I3-P43 HydrophobicContact CD1-CB 3.6Å; I3-P43 HydrophobicContact CD1-CG 4.1Å; I3-P43 HydrophobicContact CG1-CB 4.09Å; I3-P43 HydrophobicContact CG1-CG 4.45Å; I3-P43 HydrophobicContact CG2-CG 4.37Å; V40-P43 HydrophobicContact CG1-CB 4.17Å; P43-L48 HydrophobicContact CG-CB 4.21Å; P43-L48 HydrophobicContact CG-CD1 4.35Å
44E94.5Very high93.4Very high121 Ų12171.1 Ų71.157%0.56538%0.378SS*.  trans-59146170-58.7170.8-175.700110.4E46 H47 L48E44-E46 HydrophobicContact CB-CG 4.3Å; E44-E46 PolarHBondContact O-N 2.82Å; E44-E46 VanDerWaalsContact O-N 3.09Å; E44-H47 PolarHBondContact O-N 2.9Å; E44-H47 IonicContact OE2-CE1 2.82Å; E44-H47 PolarHBondContact OE2-CE1 3.41Å; E44-H47 VanDerWaalsContact OE2-CE1 3.25Å; E44-H47 IonicContact OE2-ND1 3.47Å; E44-H47 PolarHBondContact OE2-ND1 2.98Å; E44-L48 PolarHBondContact O-N 3.15Å
45D95Very high93.8Very high139 Ų13969.3 Ų69.374%0.74337%0.371SS*.Hα-helixtrans-52.9-36.7-175.1-69.7-19.1000112.9L48 K49D45-L48 PolarHBondContact O-N 2.84Å; D45-K49 VanDerWaalsContact O-CB 3.29Å; D45-K49 WeakPolarHBondContact O-CB 3.36Å; D45-K49 PolarHBondContact O-N 3.2Å
46E94.4Very high94.3Very high107 Ų10773.3 Ų73.350%0.539%0.388SS..Hα-helixtrans-64.3-41.5177.761.2172.9-158.200112.5E44 V50E44-E46 HydrophobicContact CB-CG 4.3Å; E44-E46 PolarHBondContact O-N 2.82Å; E44-E46 VanDerWaalsContact O-N 3.09Å; E46-V50 WeakPolarHBondContact O-CG2 3.47Å; E46-V50 PolarHBondContact O-N 2.94Å; E46-V50 VanDerWaalsContact O-N 3.16Å
47H95.9Very high94.8Very high20 Ų2066.5 Ų66.59%0.09335%0.352CS..Hα-helixtrans-71-41.6178.5-61.4124.4000110.8M1 I3 M12 F14 E44 K49 V50 A51M1-H47 HydrophobicContact SD-CB 4.1Å; I3-H47 VanDerWaalsContact CD1-C 3.46Å; I3-H47 HydrophobicContact CD1-CB 3.72Å; I3-H47 WeakPolarHBondContact CD1-O 3.47Å; M12-H47 WeakPolarHBondContact CE-O 3.33Å; F14-H47 AromaticContact CD2-CD2 3.73Å; F14-H47 AromaticContact CD2-NE2 3.96Å; F14-H47 AromaticContact CE2-CD2 3.5Å; F14-H47 VanDerWaalsContact CE2-CD2 3.5Å; F14-H47 WeakPolarHBondContact CE2-CD2 3.31Å; F14-H47 AromaticContact CZ-CD2 3.76Å; E44-H47 PolarHBondContact O-N 2.9Å; E44-H47 IonicContact OE2-CE1 2.82Å; E44-H47 PolarHBondContact OE2-CE1 3.41Å; E44-H47 VanDerWaalsContact OE2-CE1 3.25Å; E44-H47 IonicContact OE2-ND1 3.47Å; E44-H47 PolarHBondContact OE2-ND1 2.98Å; H47-K49 VanDerWaalsContact C-N 3.33Å; H47-K49 PolarHBondContact O-N 3.43Å; H47-V50 PolarHBondContact O-N 2.83Å; H47-A51 PolarHBondContact O-N 2.89Å
48L96.5Very high95.4Very high54 Ų5465.6 Ų65.628%0.28334%0.338SS..Hα-helixtrans-58.9-46.2175.3-177.359.5000111I3 I5 P43 E44 D45 V50 A51 E52I3-L48 HydrophobicContact CG2-CD1 3.99Å; I5-L48 HydrophobicContact CD1-CD1 4.37Å; I5-L48 HydrophobicContact CG1-CD1 4.23Å; P43-L48 HydrophobicContact CG-CB 4.21Å; P43-L48 HydrophobicContact CG-CD1 4.35Å; E44-L48 PolarHBondContact O-N 3.15Å; D45-L48 PolarHBondContact O-N 2.84Å; L48-V50 VanDerWaalsContact C-N 3.34Å; L48-V50 PolarHBondContact O-N 3.43Å; L48-A51 WeakPolarHBondContact O-CB 3.44Å; L48-A51 PolarHBondContact O-N 3.08Å; L48-A51 VanDerWaalsContact O-N 3.13Å; L48-E52 WeakPolarHBondContact O-CG 3.41Å; L48-E52 PolarHBondContact O-N 2.99Å
49K97.1Very high95.7Very high124 Ų12459.7 Ų59.754%0.53931%0.309SS..Hα-helixtrans-58.8-41.5177-176.9178.7-179.2179.70112.8D45 H47 E52 I53D45-K49 VanDerWaalsContact O-CB 3.29Å; D45-K49 WeakPolarHBondContact O-CB 3.36Å; D45-K49 PolarHBondContact O-N 3.2Å; H47-K49 VanDerWaalsContact C-N 3.33Å; H47-K49 PolarHBondContact O-N 3.43Å; K49-E52 PolarHBondContact O-N 3.04Å; K49-I53 HydrophobicContact CG-CD1 4.11Å; K49-I53 VanDerWaalsContact O-CG1 3.25Å; K49-I53 WeakPolarHBondContact O-CG1 3.46Å; K49-I53 PolarHBondContact O-N 3.39Å
50V97.9Very high95.8Very high18 Ų1857.2 Ų57.211%0.10929%0.294CS..Hα-helixtrans-64-43.81761750000110.4M12 F14 L19 E46 H47 L48 E52 I53 I54 I71M12-V50 HydrophobicContact SD-CB 4.21Å; M12-V50 HydrophobicContact SD-CG1 3.65Å; F14-V50 HydrophobicContact CE1-CG2 4.42Å; F14-V50 HydrophobicContact CZ-CB 4.17Å; F14-V50 HydrophobicContact CZ-CG1 3.93Å; F14-V50 HydrophobicContact CZ-CG2 4.15Å; L19-V50 HydrophobicContact CD2-CG1 4.11Å; E46-V50 WeakPolarHBondContact O-CG2 3.47Å; E46-V50 PolarHBondContact O-N 2.94Å; E46-V50 VanDerWaalsContact O-N 3.16Å; H47-V50 PolarHBondContact O-N 2.83Å; L48-V50 VanDerWaalsContact C-N 3.34Å; L48-V50 PolarHBondContact O-N 3.43Å; V50-E52 PolarHBondContact O-N 3.24Å; V50-I53 PolarHBondContact O-N 3.48Å; V50-I54 HydrophobicContact CG1-CD1 3.98Å; V50-I54 WeakPolarHBondContact O-CG1 3.49Å; V50-I54 PolarHBondContact O-N 3.23Å; V50-I71 HydrophobicContact CG1-CD1 3.82Å; V50-I71 HydrophobicContact CG1-CG1 4.4Å; V50-I71 HydrophobicContact CG1-CG2 4.28Å; V50-I71 HydrophobicContact CG2-CG1 4.43Å
51A97.9Very high95.8Very high0 Ų060.8 Ų60.80%031%0.308CS..Hα-helixtrans-61.6-43.6177.100000112.1I3 I5 I10 M12 H47 L48 I53 I54 L55I3-A51 HydrophobicContact CB-CB 3.94Å; I3-A51 HydrophobicContact CD1-CB 4.11Å; I3-A51 HydrophobicContact CG2-CB 3.79Å; I5-A51 HydrophobicContact CD1-CB 3.68Å; I10-A51 HydrophobicContact CD1-CB 4.11Å; I10-A51 WeakPolarHBondContact CD1-O 3.36Å; M12-A51 HydrophobicContact CE-CB 3.9Å; M12-A51 HydrophobicContact SD-CB 4.38Å; H47-A51 PolarHBondContact O-N 2.89Å; L48-A51 WeakPolarHBondContact O-CB 3.44Å; L48-A51 PolarHBondContact O-N 3.08Å; L48-A51 VanDerWaalsContact O-N 3.13Å; A51-I53 PolarHBondContact O-N 3.39Å; A51-I54 PolarHBondContact O-N 2.81Å; A51-L55 PolarHBondContact O-N 3.44Å
52E98Very high96Very high86 Ų8656.1 Ų56.140%0.40227%0.273SS..Hα-helixtrans-60.7-42.3174.8-71.8179.1161.100112.3I5 L48 K49 V50 I54 L55 K56I5-E52 HydrophobicContact CD1-CB 4.32Å; I5-E52 HydrophobicContact CD1-CG 3.74Å; L48-E52 WeakPolarHBondContact O-CG 3.41Å; L48-E52 PolarHBondContact O-N 2.99Å; K49-E52 PolarHBondContact O-N 3.04Å; V50-E52 PolarHBondContact O-N 3.24Å; E52-I54 VanDerWaalsContact C-N 3.34Å; E52-I54 PolarHBondContact O-N 3.31Å; E52-L55 WeakPolarHBondContact O-CB 3.34Å; E52-L55 PolarHBondContact O-N 3.49Å; E52-K56 WeakPolarHBondContact O-CG 3.27Å; E52-K56 PolarHBondContact O-N 2.93Å
53I97.8Very high96Very high15 Ų1550.9 Ų50.98%0.07725%0.245CC..Hα-helixtrans-63.2-42176.9-69.8166.5000110.8K49 V50 A51 L55 K56 L57 V67 L70 I71K49-I53 HydrophobicContact CG-CD1 4.11Å; K49-I53 VanDerWaalsContact O-CG1 3.25Å; K49-I53 WeakPolarHBondContact O-CG1 3.46Å; K49-I53 PolarHBondContact O-N 3.39Å; V50-I53 PolarHBondContact O-N 3.48Å; A51-I53 PolarHBondContact O-N 3.39Å; I53-L55 VanDerWaalsContact C-N 3.3Å; I53-L55 PolarHBondContact O-N 3.28Å; I53-K56 PolarHBondContact O-N 3.45Å; I53-L57 WeakPolarHBondContact O-CB 3.37Å; I53-L57 PolarHBondContact O-N 2.91Å; I53-V67 HydrophobicContact CG2-CB 4.13Å; I53-V67 HydrophobicContact CG2-CG1 3.66Å; I53-V67 HydrophobicContact CG2-CG2 3.57Å; I53-L70 HydrophobicContact CD1-CB 4.08Å; I53-L70 HydrophobicContact CD1-CD1 4.24Å; I53-I71 HydrophobicContact CB-CD1 4.24Å; I53-I71 HydrophobicContact CD1-CG1 4.35Å; I53-I71 HydrophobicContact CG2-CD1 3.83Å; I53-I71 HydrophobicContact CG2-CG1 4.38Å
54I98.2Very high96.1Very high0 Ų049.9 Ų49.90%024%0.238CC..Hα-helixtrans-63.1-39175.8-69.6166.3000110.7I10 M12 L19 N22 P25 V50 A51 E52 L57 Y58 L124 I125I10-I54 HydrophobicContact CD1-CB 4.32Å; I10-I54 HydrophobicContact CD1-CG2 4.17Å; I10-I54 HydrophobicContact CG2-CB 4.47Å; I10-I54 HydrophobicContact CG2-CD1 4.1Å; I10-I54 HydrophobicContact CG2-CG2 4.03Å; M12-I54 HydrophobicContact CG-CD1 4.47Å; M12-I54 HydrophobicContact SD-CD1 3.93Å; L19-I54 HydrophobicContact CD2-CD1 4.38Å; N22-I54 HydrophobicContact CB-CD1 3.86Å; P25-I54 HydrophobicContact CG-CG2 4.38Å; V50-I54 HydrophobicContact CG1-CD1 3.98Å; V50-I54 WeakPolarHBondContact O-CG1 3.49Å; V50-I54 PolarHBondContact O-N 3.23Å; A51-I54 PolarHBondContact O-N 2.81Å; E52-I54 VanDerWaalsContact C-N 3.34Å; E52-I54 PolarHBondContact O-N 3.31Å; I54-L57 PolarHBondContact O-N 2.9Å; I54-Y58 PolarHBondContact O-N 3.45Å; I54-L124 HydrophobicContact CG2-CD1 4.33Å; I54-I125 HydrophobicContact CG1-CD1 4.34Å
55L98Very high96.1Very high19 Ų1948 Ų4810%0.09923%0.228CC..Hα-helixtrans-63.9-48176.1-169.363.6000111.6I5 Y8 I10 P25 A51 E52 I53 L57 Y58 F59I5-L55 HydrophobicContact CB-CD2 4.06Å; I5-L55 HydrophobicContact CD1-CD2 4.46Å; I5-L55 HydrophobicContact CG2-CD2 3.59Å; Y8-L55 HydrophobicContact CD1-CD1 4.43Å; Y8-L55 HydrophobicContact CD2-CD1 3.86Å; Y8-L55 HydrophobicContact CE2-CD1 4.45Å; Y8-L55 HydrophobicContact CG-CD1 3.84Å; I10-L55 HydrophobicContact CD1-CB 4.17Å; P25-L55 HydrophobicContact CB-CD1 3.74Å; P25-L55 HydrophobicContact CG-CD1 3.63Å; A51-L55 PolarHBondContact O-N 3.44Å; E52-L55 WeakPolarHBondContact O-CB 3.34Å; E52-L55 PolarHBondContact O-N 3.49Å; I53-L55 VanDerWaalsContact C-N 3.3Å; I53-L55 PolarHBondContact O-N 3.28Å; L55-L57 VanDerWaalsContact C-N 3.26Å; L55-L57 PolarHBondContact O-N 3.22Å; L55-Y58 WeakPolarHBondContact O-CB 3.14Å; L55-Y58 PolarHBondContact O-N 3.08Å; L55-Y58 VanDerWaalsContact O-N 3.11Å; L55-F59 HydrophobicContact CD1-CD2 4.17Å; L55-F59 HydrophobicContact CD1-CE2 3.7Å; L55-F59 HydrophobicContact CG-CD2 4.2Å; L55-F59 HydrophobicContact CG-CE2 4.06Å; L55-F59 WeakPolarHBondContact O-CD2 3.5Å; L55-F59 PolarHBondContact O-N 3.27Å; L55-F59 VanDerWaalsContact O-N 3.16Å
56K97.1Very high96.1Very high98 Ų9845.7 Ų45.743%0.42621%0.211SC..Hα-helixtrans-56.9-40.5173.7-71179.3178.1176.50111.8E52 I53 F59 A60 E61 I62E52-K56 WeakPolarHBondContact O-CG 3.27Å; E52-K56 PolarHBondContact O-N 2.93Å; I53-K56 PolarHBondContact O-N 3.45Å; K56-F59 PolarHBondContact O-N 3.42Å; K56-A60 PolarHBondContact O-N 2.93Å; K56-A60 VanDerWaalsContact O-N 3.1Å; K56-E61 HydrophobicContact CB-CB 4.21Å; K56-E61 PolarHBondContact O-N 3.12Å; K56-I62 HydrophobicContact CB-CB 4.48Å; K56-I62 HydrophobicContact CB-CG2 3.72Å
57L96.5Very high96.2Very high2 Ų240.6 Ų40.61%0.0119%0.188CC..Hα-helixtrans-66.4-38178-173.659.8000112I53 I54 L55 F59 A60 I62 D64 V67 L124 I125I53-L57 WeakPolarHBondContact O-CB 3.37Å; I53-L57 PolarHBondContact O-N 2.91Å; I54-L57 PolarHBondContact O-N 2.9Å; L55-L57 VanDerWaalsContact C-N 3.26Å; L55-L57 PolarHBondContact O-N 3.22Å; L57-F59 VanDerWaalsContact C-N 3.35Å; L57-F59 PolarHBondContact O-N 3.36Å; L57-A60 PolarHBondContact O-N 2.92Å; L57-A60 VanDerWaalsContact O-N 3.1Å; L57-I62 HydrophobicContact CB-CG2 4.04Å; L57-I62 HydrophobicContact CD1-CG2 4.41Å; L57-I62 WeakPolarHBondContact CD1-O 3.23Å; L57-D64 HydrophobicContact CD1-CB 4.06Å; L57-D64 HydrophobicContact CD2-CB 4.45Å; L57-V67 HydrophobicContact CB-CG2 4.26Å; L57-V67 HydrophobicContact CD1-CG2 4.12Å; L57-V67 HydrophobicContact CD2-CB 4.29Å; L57-V67 HydrophobicContact CD2-CG1 4.19Å; L57-V67 HydrophobicContact CD2-CG2 4.06Å; L57-V67 HydrophobicContact CG-CG2 4.37Å; L57-L124 VanDerWaalsContact CD2-C 3.48Å; L57-L124 HydrophobicContact CD2-CB 3.56Å; L57-L124 HydrophobicContact CG-CB 3.92Å; L57-I125 HydrophobicContact CD2-CG1 4.2Å
58Y97.3Very high96.2Very high16 Ų1641.4 Ų41.46%0.06319%0.19CC..Hα-helixtrans-63.8-37.7176.5-179.8-111.3000113.1Y8 I24 P25 I54 L55 L124 F149 I150Y8-Y58 HydrophobicContact CE1-CE1 4.11Å; I24-Y58 HydrophobicContact CB-CD2 4.45Å; I24-Y58 HydrophobicContact CD1-CE2 4.25Å; P25-Y58 HydrophobicContact CB-CD1 3.95Å; P25-Y58 HydrophobicContact CB-CE1 4.35Å; P25-Y58 HydrophobicContact CB-CG 4.15Å; P25-Y58 HydrophobicContact CG-CD1 3.89Å; P25-Y58 HydrophobicContact CG-CD2 4.33Å; P25-Y58 HydrophobicContact CG-CG 3.66Å; I54-Y58 PolarHBondContact O-N 3.45Å; L55-Y58 WeakPolarHBondContact O-CB 3.14Å; L55-Y58 PolarHBondContact O-N 3.08Å; L55-Y58 VanDerWaalsContact O-N 3.11Å; Y58-L124 HydrophobicContact CD2-CD1 4.07Å; Y58-L124 HydrophobicContact CD2-CD2 4.4Å; Y58-L124 HydrophobicContact CG-CD1 4.44Å; Y58-F149 HydrophobicContact CD1-CE1 4.15Å; Y58-F149 HydrophobicContact CE1-CD1 4.15Å; Y58-F149 AromaticContact CE1-CE1 3.63Å; Y58-F149 HydrophobicContact CE1-CE1 3.63Å; Y58-F149 HydrophobicContact CE2-CD1 4.22Å; Y58-F149 HydrophobicContact CE2-CE1 4.4Å; Y58-F149 AromaticContact CZ-CD1 3.79Å; Y58-F149 AromaticContact CZ-CE1 3.78Å; Y58-I150 HydrophobicContact CD2-CD1 4.04Å; Y58-I150 HydrophobicContact CD2-CG1 3.81Å; Y58-I150 HydrophobicContact CE2-CD1 3.9Å; Y58-I150 HydrophobicContact CE2-CG1 3.73Å
59F96.3Very high96.2Very high40 Ų4045.3 Ų45.318%0.17521%0.207CC..THydrogen-bonded Turntrans-84.82.8173.8-70.3-69.8000114Y8 L55 K56 L57 E61 F149Y8-F59 HydrophobicContact CE1-CZ 4.48Å; Y8-F59 AromaticContact CE2-CE2 3.95Å; Y8-F59 HydrophobicContact CE2-CE2 3.95Å; Y8-F59 AromaticContact CE2-CZ 3.64Å; Y8-F59 HydrophobicContact CE2-CZ 3.64Å; Y8-F59 AromaticContact CZ-CZ 3.54Å; Y8-F59 VanDerWaalsContact OH-CZ 3.29Å; Y8-F59 WeakPolarHBondContact OH-CZ 3.44Å; L55-F59 HydrophobicContact CD1-CD2 4.17Å; L55-F59 HydrophobicContact CD1-CE2 3.7Å; L55-F59 HydrophobicContact CG-CD2 4.2Å; L55-F59 HydrophobicContact CG-CE2 4.06Å; L55-F59 WeakPolarHBondContact O-CD2 3.5Å; L55-F59 PolarHBondContact O-N 3.27Å; L55-F59 VanDerWaalsContact O-N 3.16Å; K56-F59 PolarHBondContact O-N 3.42Å; L57-F59 VanDerWaalsContact C-N 3.35Å; L57-F59 PolarHBondContact O-N 3.36Å; F59-E61 VanDerWaalsContact C-N 3.28Å; F59-E61 HydrophobicContact CB-CG 3.98Å; F59-E61 PolarHBondContact O-N 3.35Å; F59-F149 HydrophobicContact CD1-CE1 4.19Å; F59-F149 AromaticContact CD1-CZ 3.81Å; F59-F149 HydrophobicContact CD1-CZ 3.81Å; F59-F149 HydrophobicContact CE1-CE1 4.32Å; F59-F149 AromaticContact CE1-CZ 3.81Å; F59-F149 HydrophobicContact CE1-CZ 3.81Å
60A95.2Very high96.2Very high0 Ų043.4 Ų43.40%020%0.202CC..THydrogen-bonded Turntrans62.433.4178.200000112.9K56 L57 F93 R153 E154 N157 F161K56-A60 PolarHBondContact O-N 2.93Å; K56-A60 VanDerWaalsContact O-N 3.1Å; L57-A60 PolarHBondContact O-N 2.92Å; L57-A60 VanDerWaalsContact O-N 3.1Å; A60-F93 HydrophobicContact CB-CE2 4.19Å; A60-F93 HydrophobicContact CB-CZ 3.67Å; A60-R153 HydrophobicContact CB-CB 3.65Å; A60-E154 HydrophobicContact CB-CG 4.14Å; A60-N157 PolarHBondContact O-ND2 3.32Å; A60-F161 WeakPolarHBondContact O-CE2 3.47Å
61E94.2Very high96.1Very high126 Ų12642.9 Ų42.959%0.58920%0.199SC*.SBendtrans-88.4-16177.4-60-179.1162.900112.9K56 F59K56-E61 HydrophobicContact CB-CB 4.21Å; K56-E61 PolarHBondContact O-N 3.12Å; F59-E61 VanDerWaalsContact C-N 3.28Å; F59-E61 HydrophobicContact CB-CG 3.98Å; F59-E61 PolarHBondContact O-N 3.35Å
62I93.8Very high96Very high28 Ų2845.7 Ų45.714%0.14422%0.218CC..SBendtrans-136146.6172.3-171.4168.1000108.5K56 L57 K66 V67 L70K56-I62 HydrophobicContact CB-CB 4.48Å; K56-I62 HydrophobicContact CB-CG2 3.72Å; L57-I62 HydrophobicContact CB-CG2 4.04Å; L57-I62 HydrophobicContact CD1-CG2 4.41Å; L57-I62 WeakPolarHBondContact CD1-O 3.23Å; I62-K66 HydrophobicContact CD1-CB 4.2Å; I62-K66 HydrophobicContact CD1-CG 3.89Å; I62-K66 HydrophobicContact CG1-CB 4Å; I62-K66 HydrophobicContact CG1-CG 4.13Å; I62-V67 HydrophobicContact CB-CG2 4.42Å; I62-V67 HydrophobicContact CD1-CG2 3.97Å; I62-V67 HydrophobicContact CG1-CG2 4Å; I62-V67 HydrophobicContact CG2-CG2 3.6Å; I62-L70 HydrophobicContact CD1-CD1 3.77Å
63D91.4Very high96Very high33 Ų3344.2 Ų44.218%0.17621%0.209CC..  trans-85.4151.517677.187.8000112K65 K66 V67 F93 F161D63-K65 VanDerWaalsContact C-N 3.26Å; D63-K65 PolarHBondContact O-N 2.9Å; D63-K65 WeakPolarHBondContact OD1-CA 3.46Å; D63-K65 WeakPolarHBondContact OD1-CB 3.38Å; D63-K65 PolarHBondContact OD1-N 2.9Å; D63-K66 PolarHBondContact O-N 2.87Å; D63-K66 VanDerWaalsContact O-N 3.15Å; D63-K66 PolarHBondContact OD1-N 3.22Å; D63-V67 WeakPolarHBondContact O-CG2 3.14Å; D63-V67 PolarHBondContact O-N 2.99Å; D63-F93 HydrophobicContact CB-CD2 3.98Å; D63-F93 HydrophobicContact CB-CE2 4.42Å; D63-F161 HydrophobicContact CB-CD1 4.09Å; D63-F161 HydrophobicContact CB-CE1 3.86Å; D63-F161 HydrophobicContact CB-CZ 4.36Å
64D95.1Very high96Very high1 Ų147.2 Ų47.21%0.00522%0.222CC..Hα-helixtrans-65.9-24.2-176.158.9-66.5000113.5L57 R68 R130L57-D64 HydrophobicContact CD1-CB 4.06Å; L57-D64 HydrophobicContact CD2-CB 4.45Å; D64-R68 WeakPolarHBondContact O-CG 3.14Å; D64-R68 PolarHBondContact O-N 2.96Å; D64-R68 VanDerWaalsContact O-N 3.08Å; D64-R68 PolarHBondContact O-NE 3.19Å; D64-R68 IonicContact OD2-CZ 2.81Å; D64-R68 IonicContact OD2-NH1 3.17Å; D64-R68 PolarHBondContact OD2-NH1 3.22Å; D64-R68 IonicContact OD2-NH2 2.83Å; D64-R68 PolarHBondContact OD2-NH2 2.93Å; D64-R130 VanDerWaalsContact CG-NH1 3.26Å; D64-R130 IonicContact OD1-CZ 3.5Å; D64-R130 IonicContact OD1-NH1 2.77Å; D64-R130 PolarHBondContact OD1-NH1 2.95Å; D64-R130 IonicContact OD1-NH2 2.74Å; D64-R130 PolarHBondContact OD1-NH2 3.03Å; D64-R130 IonicContact OD2-NH1 3.32Å; D64-R130 PolarHBondContact OD2-NH1 3.46Å
65K95Very high95.9Very high83 Ų8349 Ų4936%0.36123%0.231SC..Hα-helixtrans-67.9-46.5173.6-63.9178172-173.30109.2D63 V67 R68 E69D63-K65 VanDerWaalsContact C-N 3.26Å; D63-K65 PolarHBondContact O-N 2.9Å; D63-K65 WeakPolarHBondContact OD1-CA 3.46Å; D63-K65 WeakPolarHBondContact OD1-CB 3.38Å; D63-K65 PolarHBondContact OD1-N 2.9Å; K65-V67 VanDerWaalsContact C-N 3.32Å; K65-V67 PolarHBondContact O-N 2.95Å; K65-R68 PolarHBondContact O-N 2.77Å; K65-E69 PolarHBondContact O-N 3.27Å
66K94.7Very high95.7Very high89 Ų8952.9 Ų52.939%0.38725%0.248SC..Hα-helixtrans-61.9-40.4176-169.765.6-172.9168.10112.2I62 D63 R68 E69 L70I62-K66 HydrophobicContact CD1-CB 4.2Å; I62-K66 HydrophobicContact CD1-CG 3.89Å; I62-K66 HydrophobicContact CG1-CB 4Å; I62-K66 HydrophobicContact CG1-CG 4.13Å; D63-K66 PolarHBondContact O-N 2.87Å; D63-K66 VanDerWaalsContact O-N 3.15Å; D63-K66 PolarHBondContact OD1-N 3.22Å; K66-R68 VanDerWaalsContact C-N 3.31Å; K66-R68 PolarHBondContact O-N 2.91Å; K66-E69 WeakPolarHBondContact CD-OE2 3.43Å; K66-E69 IonicContact NZ-OE2 3.52Å; K66-E69 PolarHBondContact NZ-OE2 3.46Å; K66-E69 WeakPolarHBondContact O-CB 3.43Å; K66-E69 PolarHBondContact O-N 3.43Å; K66-E69 VanDerWaalsContact O-N 3.1Å; K66-L70 HydrophobicContact CG-CD1 4.19Å; K66-L70 WeakPolarHBondContact O-CG 3.34Å; K66-L70 PolarHBondContact O-N 3.46Å
67V96.1Very high95.8Very high0 Ų049.6 Ų49.60%024%0.237CC..Hα-helixtrans-60.1-40.9176173.90000112.1I53 L57 I62 D63 K65 E69 L70 I71 I125I53-V67 HydrophobicContact CG2-CB 4.13Å; I53-V67 HydrophobicContact CG2-CG1 3.66Å; I53-V67 HydrophobicContact CG2-CG2 3.57Å; L57-V67 HydrophobicContact CB-CG2 4.26Å; L57-V67 HydrophobicContact CD1-CG2 4.12Å; L57-V67 HydrophobicContact CD2-CB 4.29Å; L57-V67 HydrophobicContact CD2-CG1 4.19Å; L57-V67 HydrophobicContact CD2-CG2 4.06Å; L57-V67 HydrophobicContact CG-CG2 4.37Å; I62-V67 HydrophobicContact CB-CG2 4.42Å; I62-V67 HydrophobicContact CD1-CG2 3.97Å; I62-V67 HydrophobicContact CG1-CG2 4Å; I62-V67 HydrophobicContact CG2-CG2 3.6Å; D63-V67 WeakPolarHBondContact O-CG2 3.14Å; D63-V67 PolarHBondContact O-N 2.99Å; K65-V67 VanDerWaalsContact C-N 3.32Å; K65-V67 PolarHBondContact O-N 2.95Å; V67-E69 PolarHBondContact O-N 2.85Å; V67-L70 PolarHBondContact O-N 3.18Å; V67-I71 HydrophobicContact CG1-CD1 3.61Å; V67-I71 HydrophobicContact CG1-CG1 4.21Å; V67-I71 PolarHBondContact O-N 3.37Å; V67-I125 HydrophobicContact CG1-CD1 4.47Å; V67-I125 HydrophobicContact CG1-CG1 4Å
68R96.6Very high95.8Very high37 Ų3752.8 Ų52.814%0.1426%0.258CS..Hα-helixtrans-67.3-17.7176.8-73.4-176.9-64.4-101.50.3114.2D64 K65 K66 Y73 K89 I125D64-R68 WeakPolarHBondContact O-CG 3.14Å; D64-R68 PolarHBondContact O-N 2.96Å; D64-R68 VanDerWaalsContact O-N 3.08Å; D64-R68 PolarHBondContact O-NE 3.19Å; D64-R68 IonicContact OD2-CZ 2.81Å; D64-R68 IonicContact OD2-NH1 3.17Å; D64-R68 PolarHBondContact OD2-NH1 3.22Å; D64-R68 IonicContact OD2-NH2 2.83Å; D64-R68 PolarHBondContact OD2-NH2 2.93Å; K65-R68 PolarHBondContact O-N 2.77Å; K66-R68 VanDerWaalsContact C-N 3.31Å; K66-R68 PolarHBondContact O-N 2.91Å; R68-Y73 HydrophobicContact CB-CE1 3.97Å; R68-Y73 HydrophobicContact CG-CE1 3.76Å; R68-K89 VanDerWaalsContact CZ-CG 3.5Å; R68-K89 PolarHBondContact NH2-O 2.87Å; R68-K89 VanDerWaalsContact NH2-O 3.1Å; R68-I125 HydrophobicContact CG-CG2 3.7Å; R68-I125 PolarHBondContact NH1-O 3.36Å
69E96.3Very high95.8Very high137 Ų13757.5 Ų57.564%0.6428%0.28SS*.Hα-helixtrans-82.5-29169.5-63.1171.9-173.800112.4K65 K66 V67K65-E69 PolarHBondContact O-N 3.27Å; K66-E69 WeakPolarHBondContact CD-OE2 3.43Å; K66-E69 IonicContact NZ-OE2 3.52Å; K66-E69 PolarHBondContact NZ-OE2 3.46Å; K66-E69 WeakPolarHBondContact O-CB 3.43Å; K66-E69 PolarHBondContact O-N 3.43Å; K66-E69 VanDerWaalsContact O-N 3.1Å; V67-E69 PolarHBondContact O-N 2.85Å
70L96.2Very high95.9Very high84 Ų8459.3 Ų59.344%0.4429%0.288SS..Hα-helixtrans-90.2-26-174.5-66.3173.1000113.6I53 I62 K66 V67I53-L70 HydrophobicContact CD1-CB 4.08Å; I53-L70 HydrophobicContact CD1-CD1 4.24Å; I62-L70 HydrophobicContact CD1-CD1 3.77Å; K66-L70 HydrophobicContact CG-CD1 4.19Å; K66-L70 WeakPolarHBondContact O-CG 3.34Å; K66-L70 PolarHBondContact O-N 3.46Å; V67-L70 PolarHBondContact O-N 3.18Å
71I96.2Very high96.1Very high7 Ų759.5 Ų59.54%0.03629%0.289CS..SBendtrans-112.2120.1-176.7-58.7179.2000109.3L19 V50 I53 V67 Y73 I125L19-I71 HydrophobicContact CB-CG2 3.98Å; L19-I71 HydrophobicContact CD2-CG2 3.96Å; V50-I71 HydrophobicContact CG1-CD1 3.82Å; V50-I71 HydrophobicContact CG1-CG1 4.4Å; V50-I71 HydrophobicContact CG1-CG2 4.28Å; V50-I71 HydrophobicContact CG2-CG1 4.43Å; I53-I71 HydrophobicContact CB-CD1 4.24Å; I53-I71 HydrophobicContact CD1-CG1 4.35Å; I53-I71 HydrophobicContact CG2-CD1 3.83Å; I53-I71 HydrophobicContact CG2-CG1 4.38Å; V67-I71 HydrophobicContact CG1-CD1 3.61Å; V67-I71 HydrophobicContact CG1-CG1 4.21Å; V67-I71 PolarHBondContact O-N 3.37Å; I71-Y73 PolarHBondContact O-N 3.1Å; I71-I125 HydrophobicContact CD1-CD1 4.11Å
72S96.7Very high96.3Very high58 Ų5858 Ų5841%0.40628%0.281SS..  trans-69.3117.2165.9-176.10000109Q18 L19Q18-S72 WeakPolarHBondContact CA-O 3.42Å; L19-S72 PolarHBondContact N-O 2.77Å
73Y97.6Very high96.5Very high56 Ų5661.6 Ų61.622%0.2230%0.295CS..BIsolated β-bridgetrans-131.3158-179.274.6-91.4000112.4L19 R68 I71 L75 L122L19-Y73 CarbonylContact O-C 3.59Å; L19-Y73 WeakPolarHBondContact O-CA 3.41Å; L19-Y73 WeakPolarHBondContact O-CB 3.2Å; R68-Y73 HydrophobicContact CB-CE1 3.97Å; R68-Y73 HydrophobicContact CG-CE1 3.76Å; I71-Y73 PolarHBondContact O-N 3.1Å; Y73-L75 HydrophobicContact CD2-CG 4.28Å; Y73-L75 HydrophobicContact CE2-CD1 4.36Å; Y73-L75 HydrophobicContact CE2-CG 4.08Å; Y73-L122 HydrophobicContact CD2-CD1 3.41Å; Y73-L122 VanDerWaalsContact CD2-CD1 3.41Å; Y73-L122 HydrophobicContact CE2-CD1 4.27Å; Y73-L122 HydrophobicContact CG-CD1 3.79Å
74K96.6Very high96.8Very high78 Ų7860 Ų6034%0.33929%0.287SS..  trans-136.7127.6175.9-175-173-177-165.30110.8Q18 L19 V20 E76Q18-K74 HydrophobicContact CB-CB 4.22Å; L19-K74 PolarHBondContact O-N 2.69Å; V20-K74 HydrophobicContact CG1-CB 4.2Å; K74-E76 HydrophobicContact CD-CG 4.1Å; K74-E76 WeakPolarHBondContact CE-OE1 3.45Å; K74-E76 HydrophobicContact CG-CG 4.24Å; K74-E76 IonicContact NZ-OE1 2.86Å; K74-E76 PolarHBondContact NZ-OE1 2.68Å
75L96.7Very high97Very high37 Ų3760 Ų6019%0.19429%0.287CS..  trans-90107.9174.9-67.2176.9000110.5Y73 V77 L85 P121 L122Y73-L75 HydrophobicContact CD2-CG 4.28Å; Y73-L75 HydrophobicContact CE2-CD1 4.36Å; Y73-L75 HydrophobicContact CE2-CG 4.08Å; L75-V77 HydrophobicContact CB-CG2 4.35Å; L75-L85 HydrophobicContact CD1-CD1 4.29Å; L75-L85 HydrophobicContact CD2-CD1 4.22Å; L75-P121 HydrophobicContact CD2-CG 3.81Å; L75-L122 HydrophobicContact CD2-CD1 3.69Å; L75-L122 HydrophobicContact CD2-CG 4.15Å
76E95.2Very high97.1Very high100 Ų10058.7 Ų58.747%0.46728%0.284SS..  trans-100.674.1172.1-62.9-169.215500109.5K15 K74K15-E76 IonicContact NZ-OE1 3.73Å; K15-E76 PolarHBondContact NZ-OE1 2.9Å; K15-E76 IonicContact NZ-OE2 3.25Å; K74-E76 HydrophobicContact CD-CG 4.1Å; K74-E76 WeakPolarHBondContact CE-OE1 3.45Å; K74-E76 HydrophobicContact CG-CG 4.24Å; K74-E76 IonicContact NZ-OE1 2.86Å; K74-E76 PolarHBondContact NZ-OE1 2.68Å
77V97.3Very high97.3Very high30 Ų3055.9 Ų55.918%0.18227%0.273CS..  trans-132.3157.8-176.3-61.30000111.6L75 T81 K82 L85 P121L75-V77 HydrophobicContact CB-CG2 4.35Å; V77-T81 HydrophobicContact CB-CG2 3.88Å; V77-T81 HydrophobicContact CG1-CG2 4.24Å; V77-T81 HydrophobicContact CG2-CG2 3.98Å; V77-K82 HydrophobicContact CG2-CB 4.02Å; V77-L85 HydrophobicContact CG2-CD1 4.32Å; V77-P121 HydrophobicContact CG1-CG 3.88Å
78P97.9Very high97.4Very high69 Ų6955.9 Ų55.945%0.44827%0.273SS..  trans-58.1152.2174-24.635000112.8F80 T81 K82P78-F80 VanDerWaalsContact C-N 3.33Å; P78-F80 PolarHBondContact O-N 3.49Å; P78-T81 WeakPolarHBondContact O-CA 3.18Å; P78-T81 WeakPolarHBondContact O-CB 3.29Å; P78-T81 PolarHBondContact O-N 3.42Å; P78-K82 PolarHBondContact O-N 3.16Å
79E97.8Very high97.4Very high114 Ų11456.4 Ų56.453%0.53328%0.276SS..Hα-helixtrans-56-41.8-172.9-177.455.3-155.900113.8T81 K82 K83E79-T81 VanDerWaalsContact C-N 3.35Å; E79-T81 PolarHBondContact O-N 3.26Å; E79-K82 WeakPolarHBondContact O-CB 3.48Å; E79-K82 PolarHBondContact O-N 2.74Å; E79-K83 WeakPolarHBondContact O-CG 3.35Å; E79-K83 PolarHBondContact O-N 2.74Å; E79-K83 VanDerWaalsContact O-N 3.08Å; E79-K83 VanDerWaalsContact OE1-CE 3.27Å; E79-K83 WeakPolarHBondContact OE1-CE 3.39Å
80F98.3Very high97.5Very high78 Ų7855 Ų5534%0.34227%0.273SS..Hα-helixtrans-62.5-41.4174.9174.5-104.8000112.4P78 K82 K83 V84 T108 A112 A116P78-F80 VanDerWaalsContact C-N 3.33Å; P78-F80 PolarHBondContact O-N 3.49Å; F80-K82 VanDerWaalsContact C-N 3.33Å; F80-K83 PolarHBondContact O-N 3.1Å; F80-V84 HydrophobicContact CE1-CG2 4Å; F80-V84 HydrophobicContact CE2-CG2 4.18Å; F80-V84 HydrophobicContact CZ-CG2 3.81Å; F80-V84 WeakPolarHBondContact O-CG2 3.48Å; F80-V84 PolarHBondContact O-N 3.32Å; F80-V84 VanDerWaalsContact O-N 3.12Å; F80-T108 HydrophobicContact CE2-CG2 3.92Å; F80-T108 HydrophobicContact CZ-CG2 3.88Å; F80-A112 HydrophobicContact CE1-CB 4.01Å; F80-A112 HydrophobicContact CZ-CB 3.85Å; F80-A116 HydrophobicContact CD1-CB 4.24Å; F80-A116 HydrophobicContact CE1-CB 3.94Å
81T98.4Very high97.5Very high4 Ų451.4 Ų51.43%0.02525%0.254CS..Hα-helixtrans-63-43176.3-60.40000110.4V77 P78 E79 K83 V84 L85 A116 R119V77-T81 HydrophobicContact CB-CG2 3.88Å; V77-T81 HydrophobicContact CG1-CG2 4.24Å; V77-T81 HydrophobicContact CG2-CG2 3.98Å; P78-T81 WeakPolarHBondContact O-CA 3.18Å; P78-T81 WeakPolarHBondContact O-CB 3.29Å; P78-T81 PolarHBondContact O-N 3.42Å; E79-T81 VanDerWaalsContact C-N 3.35Å; E79-T81 PolarHBondContact O-N 3.26Å; T81-K83 PolarHBondContact O-N 3.33Å; T81-V84 PolarHBondContact O-N 3.1Å; T81-V84 VanDerWaalsContact O-N 3.17Å; T81-L85 HydrophobicContact CG2-CD1 4.01Å; T81-L85 HydrophobicContact CG2-CG 4.11Å; T81-L85 VanDerWaalsContact O-CG 3.31Å; T81-L85 WeakPolarHBondContact O-CG 3.31Å; T81-L85 PolarHBondContact O-N 3.39Å; T81-A116 HydrophobicContact CG2-CB 4.25Å; T81-R119 HydrophobicContact CG2-CB 4.35Å
82K98Very high97.4Very high95 Ų9556.6 Ų56.641%0.41328%0.278SS..Hα-helixtrans-55.5-48.9175.9-171.6177.9176.7-174.40111.8V77 P78 E79 F80 V84 L85 D86V77-K82 HydrophobicContact CG2-CB 4.02Å; P78-K82 PolarHBondContact O-N 3.16Å; E79-K82 WeakPolarHBondContact O-CB 3.48Å; E79-K82 PolarHBondContact O-N 2.74Å; F80-K82 VanDerWaalsContact C-N 3.33Å; K82-V84 VanDerWaalsContact C-N 3.33Å; K82-V84 PolarHBondContact O-N 2.97Å; K82-L85 PolarHBondContact O-N 3.11Å; K82-L85 VanDerWaalsContact O-N 3.12Å; K82-D86 PolarHBondContact O-N 3.45Å
83K98.4Very high97.2Very high104 Ų10455 Ų5545%0.45226%0.264SS..Hα-helixtrans-58.4-40.7176.4-68.2179-177.7-177.90113.4E79 F80 T81 I87 L106E79-K83 WeakPolarHBondContact O-CG 3.35Å; E79-K83 PolarHBondContact O-N 2.74Å; E79-K83 VanDerWaalsContact O-N 3.08Å; E79-K83 VanDerWaalsContact OE1-CE 3.27Å; E79-K83 WeakPolarHBondContact OE1-CE 3.39Å; F80-K83 PolarHBondContact O-N 3.1Å; T81-K83 PolarHBondContact O-N 3.33Å; K83-I87 PolarHBondContact O-N 3.22Å; K83-L106 HydrophobicContact CB-CD1 4.43Å; K83-L106 HydrophobicContact CB-CD2 4.12Å
84V98.7Very high96.9Very high0 Ų052.8 Ų52.80%026%0.258CS..Hα-helixtrans-64.5-47.1174.6171.10000110.8F80 T81 K82 D86 I87 V88 I102 L106 V113 A116 L117F80-V84 HydrophobicContact CE1-CG2 4Å; F80-V84 HydrophobicContact CE2-CG2 4.18Å; F80-V84 HydrophobicContact CZ-CG2 3.81Å; F80-V84 WeakPolarHBondContact O-CG2 3.48Å; F80-V84 PolarHBondContact O-N 3.32Å; F80-V84 VanDerWaalsContact O-N 3.12Å; T81-V84 PolarHBondContact O-N 3.1Å; T81-V84 VanDerWaalsContact O-N 3.17Å; K82-V84 VanDerWaalsContact C-N 3.33Å; K82-V84 PolarHBondContact O-N 2.97Å; V84-D86 VanDerWaalsContact C-N 3.32Å; V84-D86 PolarHBondContact O-N 2.85Å; V84-I87 PolarHBondContact O-N 2.81Å; V84-V88 WeakPolarHBondContact O-CG2 3.44Å; V84-V88 PolarHBondContact O-N 3.3Å; V84-V88 VanDerWaalsContact O-N 3.1Å; V84-I102 HydrophobicContact CG1-CG2 4.42Å; V84-L106 HydrophobicContact CB-CD1 4.31Å; V84-L106 HydrophobicContact CG2-CD1 3.5Å; V84-V113 HydrophobicContact CG1-CG1 3.96Å; V84-A116 HydrophobicContact CB-CB 3.93Å; V84-A116 HydrophobicContact CG1-CB 3.99Å; V84-A116 HydrophobicContact CG2-CB 3.85Å; V84-L117 HydrophobicContact CG1-CD2 3.81Å; V84-L117 HydrophobicContact CG1-CG 4.05Å
85L98.4Very high96.9Very high0 Ų053.8 Ų53.80%026%0.262CS..Hα-helixtrans-65.3-34.1-179.2-65.9-175.3000112.3L75 V77 T81 K82 V88 K89 L117 N120 I126L75-L85 HydrophobicContact CD1-CD1 4.29Å; L75-L85 HydrophobicContact CD2-CD1 4.22Å; V77-L85 HydrophobicContact CG2-CD1 4.32Å; T81-L85 HydrophobicContact CG2-CD1 4.01Å; T81-L85 HydrophobicContact CG2-CG 4.11Å; T81-L85 VanDerWaalsContact O-CG 3.31Å; T81-L85 WeakPolarHBondContact O-CG 3.31Å; T81-L85 PolarHBondContact O-N 3.39Å; K82-L85 PolarHBondContact O-N 3.11Å; K82-L85 VanDerWaalsContact O-N 3.12Å; L85-V88 PolarHBondContact O-N 2.91Å; L85-K89 VanDerWaalsContact O-CB 3.29Å; L85-K89 WeakPolarHBondContact O-CB 3.4Å; L85-K89 PolarHBondContact O-N 3.45Å; L85-L117 HydrophobicContact CD2-CD2 4.15Å; L85-N120 HydrophobicContact CD2-CB 3.83Å; L85-I126 HydrophobicContact CB-CG2 4.09Å; L85-I126 HydrophobicContact CD2-CG2 3.85Å; L85-I126 HydrophobicContact CG-CG2 4.43Å
86D97.9Very high96.9Very high55 Ų5554.5 Ų54.529%0.29427%0.268SS..Hα-helixtrans-62.5-43.2174.9-78.4-36.1000111.8K82 V84 V88 K89K82-D86 PolarHBondContact O-N 3.45Å; V84-D86 VanDerWaalsContact C-N 3.32Å; V84-D86 PolarHBondContact O-N 2.85Å; D86-V88 VanDerWaalsContact C-N 3.33Å; D86-V88 PolarHBondContact O-N 3.1Å; D86-K89 WeakPolarHBondContact O-CB 3.31Å; D86-K89 PolarHBondContact O-N 2.84Å; D86-K89 IonicContact OD1-NZ 2.81Å; D86-K89 PolarHBondContact OD1-NZ 3.27Å
87I98.4Very high97Very high30 Ų3051.8 Ų51.815%0.15426%0.257CS..Hα-helixtrans-63.8-40.3173.3-64.9176000111.4K83 V84 D90 L97 I102 K105 L106K83-I87 PolarHBondContact O-N 3.22Å; V84-I87 PolarHBondContact O-N 2.81Å; I87-D90 PolarHBondContact O-N 3.31Å; I87-L97 HydrophobicContact CG2-CD1 4.33Å; I87-I102 HydrophobicContact CB-CG2 4.48Å; I87-I102 HydrophobicContact CD1-CG2 4.21Å; I87-I102 HydrophobicContact CG2-CG1 4.07Å; I87-I102 HydrophobicContact CG2-CG2 4.27Å; I87-K105 HydrophobicContact CD1-CB 3.93Å; I87-K105 HydrophobicContact CD1-CD 4.23Å; I87-K105 HydrophobicContact CG2-CD 4.25Å; I87-L106 HydrophobicContact CD1-CD1 3.86Å; I87-L106 HydrophobicContact CD1-CD2 3.65Å; I87-L106 HydrophobicContact CD1-CG 3.52Å
88V98.3Very high97.1Very high0 Ų051.8 Ų51.80%026%0.257CS..Hα-helixtrans-68.2-37.8-178.7169.40000112.3V84 L85 D86 D90 I91 I102 L117 I126 P127 V131V84-V88 WeakPolarHBondContact O-CG2 3.44Å; V84-V88 PolarHBondContact O-N 3.3Å; V84-V88 VanDerWaalsContact O-N 3.1Å; L85-V88 PolarHBondContact O-N 2.91Å; D86-V88 VanDerWaalsContact C-N 3.33Å; D86-V88 PolarHBondContact O-N 3.1Å; V88-D90 PolarHBondContact O-N 2.82Å; V88-I91 HydrophobicContact CB-CD1 4.36Å; V88-I91 HydrophobicContact CG1-CD1 4.34Å; V88-I91 HydrophobicContact CG2-CD1 4.25Å; V88-I91 WeakPolarHBondContact O-CB 3.46Å; V88-I91 WeakPolarHBondContact O-CG1 3.49Å; V88-I91 PolarHBondContact O-N 2.88Å; V88-I91 VanDerWaalsContact O-N 3.1Å; V88-I102 HydrophobicContact CG2-CD1 3.71Å; V88-L117 HydrophobicContact CG2-CD2 3.7Å; V88-I126 HydrophobicContact CB-CG2 4.29Å; V88-I126 HydrophobicContact CG1-CG2 3.92Å; V88-P127 HydrophobicContact CG1-CG 4.16Å; V88-P127 WeakPolarHBondContact CG1-O 3.28Å; V88-P127 VanDerWaalsContact O-CG 3.31Å; V88-P127 WeakPolarHBondContact O-CG 3.47Å; V88-V131 HydrophobicContact CG1-CG2 4.26Å; V88-V131 HydrophobicContact CG2-CG2 3.52Å
89K97.1Very high97.1Very high48 Ų4850.1 Ų50.121%0.20924%0.242CC..Hα-helixtrans-56.4-28.9176.4-171.3179.669.4-159.60112.6R68 L85 D86 I126R68-K89 VanDerWaalsContact CZ-CG 3.5Å; R68-K89 PolarHBondContact NH2-O 2.87Å; R68-K89 VanDerWaalsContact NH2-O 3.1Å; L85-K89 VanDerWaalsContact O-CB 3.29Å; L85-K89 WeakPolarHBondContact O-CB 3.4Å; L85-K89 PolarHBondContact O-N 3.45Å; D86-K89 WeakPolarHBondContact O-CB 3.31Å; D86-K89 PolarHBondContact O-N 2.84Å; D86-K89 IonicContact OD1-NZ 2.81Å; D86-K89 PolarHBondContact OD1-NZ 3.27Å; K89-I126 HydrophobicContact CB-CD1 4.02Å; K89-I126 HydrophobicContact CD-CD1 3.91Å; K89-I126 HydrophobicContact CG-CD1 3.86Å
90D96.7Very high97.1Very high108 Ų10846.1 Ų46.158%0.57823%0.231SC*.THydrogen-bonded Turntrans-89.8-5.7-178.4-65.7-24.7000114.1I87 V88 E92I87-D90 PolarHBondContact O-N 3.31Å; V88-D90 PolarHBondContact O-N 2.82Å; D90-E92 PolarHBondContact O-N 3.17Å
91I96.8Very high97.1Very high9 Ų945.6 Ų45.65%0.04623%0.232CC..SBendtrans-67.2117.9176.6-56172.9000108.7V88 K95 L97 R130 V131V88-I91 HydrophobicContact CB-CD1 4.36Å; V88-I91 HydrophobicContact CG1-CD1 4.34Å; V88-I91 HydrophobicContact CG2-CD1 4.25Å; V88-I91 WeakPolarHBondContact O-CB 3.46Å; V88-I91 WeakPolarHBondContact O-CG1 3.49Å; V88-I91 PolarHBondContact O-N 2.88Å; V88-I91 VanDerWaalsContact O-N 3.1Å; I91-K95 HydrophobicContact CG2-CB 4.35Å; I91-K95 WeakPolarHBondContact CG2-O 3.43Å; I91-L97 HydrophobicContact CD1-CB 3.99Å; I91-L97 HydrophobicContact CD1-CD1 4.04Å; I91-L97 HydrophobicContact CD1-CG 4.07Å; I91-L97 HydrophobicContact CG1-CD1 3.84Å; I91-L97 HydrophobicContact CG1-CG 4.04Å; I91-R130 HydrophobicContact CB-CB 4.42Å; I91-R130 HydrophobicContact CD1-CB 4.33Å; I91-R130 HydrophobicContact CG2-CB 3.89Å; I91-R130 HydrophobicContact CG2-CG 4.49Å; I91-R130 PolarHBondContact O-NH1 3.3Å; I91-V131 HydrophobicContact CD1-CG2 3.94Å
92E93.9Very high97.2Very high115 Ų11545.4 Ų45.454%0.53723%0.231SC..PPolyproline II helixtrans-59.2150.3-178.5-61.5-173.5151.800113D90 G94 K95D90-E92 PolarHBondContact O-N 3.17Å; E92-G94 PolarHBondContact O-N 3.33Å; E92-K95 HydrophobicContact CB-CB 4.14Å; E92-K95 HydrophobicContact CB-CG 3.79Å; E92-K95 WeakPolarHBondContact O-CB 3.49Å; E92-K95 PolarHBondContact O-N 3.12Å
93F92.5Very high97.2Very high24 Ų2441 Ų4111%0.10521%0.213CC..THydrogen-bonded Turntrans-55.3129.8173.8-169.9-84.4000111.6A60 D63 K95 R130 E154 N157 F161A60-F93 HydrophobicContact CB-CE2 4.19Å; A60-F93 HydrophobicContact CB-CZ 3.67Å; D63-F93 HydrophobicContact CB-CD2 3.98Å; D63-F93 HydrophobicContact CB-CE2 4.42Å; F93-K95 PolarHBondContact O-N 3.32Å; F93-R130 VanDerWaalsContact CD2-NH2 3.32Å; F93-E154 HydrophobicContact CD1-CB 4.14Å; F93-E154 HydrophobicContact CD1-CG 4.44Å; F93-E154 HydrophobicContact CD2-CG 4.12Å; F93-E154 HydrophobicContact CE1-CB 3.82Å; F93-E154 HydrophobicContact CE1-CG 4.1Å; F93-E154 WeakPolarHBondContact CE1-O 3.29Å; F93-E154 HydrophobicContact CE2-CB 4.38Å; F93-E154 HydrophobicContact CE2-CG 3.74Å; F93-E154 HydrophobicContact CG-CG 4.48Å; F93-E154 HydrophobicContact CZ-CB 3.99Å; F93-E154 HydrophobicContact CZ-CG 3.77Å; F93-N157 HydrophobicContact CE1-CB 4.23Å; F93-N157 HydrophobicContact CZ-CB 4.37Å; F93-F161 AromaticContact CD1-CD2 4Å; F93-F161 HydrophobicContact CD1-CD2 4Å; F93-F161 HydrophobicContact CD1-CE2 4.48Å; F93-F161 AromaticContact CE1-CD2 3.5Å; F93-F161 HydrophobicContact CE1-CD2 3.5Å; F93-F161 VanDerWaalsContact CE1-CD2 3.5Å; F93-F161 AromaticContact CE1-CE2 3.68Å; F93-F161 HydrophobicContact CE1-CE2 3.68Å; F93-F161 HydrophobicContact CE2-CD2 4.47Å; F93-F161 HydrophobicContact CE2-CE2 4.05Å; F93-F161 AromaticContact CZ-CD2 3.73Å; F93-F161 HydrophobicContact CZ-CD2 3.73Å; F93-F161 AromaticContact CZ-CE2 3.39Å; F93-F161 HydrophobicContact CZ-CE2 3.39Å; F93-F161 HydrophobicContact CZ-CZ 4.24Å
94G92.4Very high97.2Very high10 Ų1044.7 Ų44.710%0.10323%0.228CC..THydrogen-bonded Turntrans75.7-0.3-17600000114.9E92 E154E92-G94 PolarHBondContact O-N 3.33Å; G94-E154 PolarHBondContact N-OE2 3.03Å; G94-E154 VanDerWaalsContact N-OE2 3.15Å
95K95.2Very high97.2Very high99 Ų9951.2 Ų51.243%0.4326%0.257SS..  trans-104161.1172.9-58.3-60-170.81780111I91 E92 F93 R130 M158I91-K95 HydrophobicContact CG2-CB 4.35Å; I91-K95 WeakPolarHBondContact CG2-O 3.43Å; E92-K95 HydrophobicContact CB-CB 4.14Å; E92-K95 HydrophobicContact CB-CG 3.79Å; E92-K95 WeakPolarHBondContact O-CB 3.49Å; E92-K95 PolarHBondContact O-N 3.12Å; F93-K95 PolarHBondContact O-N 3.32Å; K95-R130 WeakPolarHBondContact O-CB 3.37Å; K95-R130 WeakPolarHBondContact O-CD 3.2Å; K95-M158 HydrophobicContact CD-CE 4.45Å
96T97.2Very high97.2Very high52 Ų5253.5 Ų53.532%0.31927%0.269SS..  trans-135.6151.6178.957.70000111R130 V132 L151T96-R130 WeakPolarHBondContact CA-O 3.31Å; T96-R130 WeakPolarHBondContact CB-O 3.48Å; T96-V132 HydrophobicContact CG2-CG1 4.22Å; T96-L151 HydrophobicContact CG2-CD2 3.87Å
97L97.9Very high97.2Very high43 Ų4358.3 Ų58.323%0.22530%0.295CS..EExtended strand (participates in β ladder)trans-117.1155.1163.1-71.5-178.3000109.7I87 I91 D101 I102 R130 V131 V132I87-L97 HydrophobicContact CG2-CD1 4.33Å; I91-L97 HydrophobicContact CD1-CB 3.99Å; I91-L97 HydrophobicContact CD1-CD1 4.04Å; I91-L97 HydrophobicContact CD1-CG 4.07Å; I91-L97 HydrophobicContact CG1-CD1 3.84Å; I91-L97 HydrophobicContact CG1-CG 4.04Å; L97-D101 HydrophobicContact CB-CB 4.4Å; L97-D101 HydrophobicContact CD2-CB 4.3Å; L97-I102 HydrophobicContact CB-CG1 4.34Å; L97-I102 HydrophobicContact CD1-CG1 4.27Å; L97-R130 PolarHBondContact N-O 3.22Å; L97-R130 VanDerWaalsContact N-O 3.13Å; L97-V131 CarbonylContact O-C 3.41Å; L97-V131 VanDerWaalsContact O-CA 3.28Å; L97-V131 WeakPolarHBondContact O-CA 3.49Å; L97-V132 PolarHBondContact O-N 3.43Å
98T98.5Very high97.2Very high30 Ų3059.2 Ų59.218%0.18430%0.302CS..EExtended strand (participates in β ladder)trans-82.6156.6170.572.20000111.2G100 D101 I102 V132T98-G100 PolarHBondContact O-N 3.43Å; T98-G100 VanDerWaalsContact O-N 3.16Å; T98-G100 PolarHBondContact OG1-N 2.92Å; T98-D101 WeakPolarHBondContact CA-OD2 3.23Å; T98-D101 VanDerWaalsContact CB-OD2 3.31Å; T98-D101 WeakPolarHBondContact CB-OD2 3.2Å; T98-D101 WeakPolarHBondContact CG2-OD2 3.42Å; T98-D101 PolarHBondContact N-OD2 3.12Å; T98-D101 PolarHBondContact O-N 2.96Å; T98-D101 VanDerWaalsContact O-N 3.11Å; T98-D101 PolarHBondContact OG1-N 3.27Å; T98-D101 PolarHBondContact OG1-OD2 2.96Å; T98-I102 PolarHBondContact O-N 2.95Å; T98-V132 CarbonylContact C-O 3.47Å; T98-V132 WeakPolarHBondContact CA-O 3.28Å; T98-V132 HydrophobicContact CG2-CG2 4.43Å
99Y98.6Very high97.2Very high34 Ų3461.8 Ų61.813%0.13332%0.32CS..Hα-helixtrans-53.9-32.3168-60.4-84000111.9A103 V113 L117 V131 V132 A133 G139Y99-A103 WeakPolarHBondContact O-CB 3.41Å; Y99-A103 PolarHBondContact O-N 3.46Å; Y99-V113 HydrophobicContact CD1-CG1 4.11Å; Y99-L117 HydrophobicContact CD1-CD1 3.94Å; Y99-L117 HydrophobicContact CE1-CD1 3.64Å; Y99-V131 HydrophobicContact CD1-CG1 3.57Å; Y99-V131 HydrophobicContact CD2-CG1 4.33Å; Y99-V131 HydrophobicContact CE1-CB 4.43Å; Y99-V131 HydrophobicContact CE1-CG1 3.75Å; Y99-V131 HydrophobicContact CE2-CG1 4.46Å; Y99-V131 HydrophobicContact CG-CG1 3.87Å; Y99-V132 VanDerWaalsContact CD2-C 3.48Å; Y99-V132 WeakPolarHBondContact CD2-O 3.46Å; Y99-V132 VanDerWaalsContact CE2-C 3.41Å; Y99-V132 WeakPolarHBondContact CE2-O 3.25Å; Y99-V132 PolarHBondContact N-O 3.15Å; Y99-A133 HydrophobicContact CD2-CB 4.4Å; Y99-A133 HydrophobicContact CE2-CB 4.38Å; Y99-G139 PolarHBondContact OH-N 2.97Å; Y99-G139 VanDerWaalsContact OH-N 3.09Å; Y99-G139 PolarHBondContact OH-O 3.09Å
100G98.4Very high97.2Very high30 Ų3062.8 Ų62.831%0.30933%0.331SS..Hα-helixtrans-67.7-40.2177.200000113.4T98 I102 A103 K104T98-G100 PolarHBondContact O-N 3.43Å; T98-G100 VanDerWaalsContact O-N 3.16Å; T98-G100 PolarHBondContact OG1-N 2.92Å; G100-I102 VanDerWaalsContact C-N 3.35Å; G100-I102 PolarHBondContact O-N 3.47Å; G100-A103 PolarHBondContact O-N 3.14Å; G100-K104 WeakPolarHBondContact O-CB 3.46Å; G100-K104 PolarHBondContact O-N 3.22Å
101D98.4Very high97.3Very high67 Ų6767.3 Ų67.336%0.35834%0.34SS..Hα-helixtrans-62.7-44.4178.3-59.7-45.1000111.1L97 T98 K105L97-D101 HydrophobicContact CB-CB 4.4Å; L97-D101 HydrophobicContact CD2-CB 4.3Å; T98-D101 WeakPolarHBondContact CA-OD2 3.23Å; T98-D101 VanDerWaalsContact CB-OD2 3.31Å; T98-D101 WeakPolarHBondContact CB-OD2 3.2Å; T98-D101 WeakPolarHBondContact CG2-OD2 3.42Å; T98-D101 PolarHBondContact N-OD2 3.12Å; T98-D101 PolarHBondContact O-N 2.96Å; T98-D101 VanDerWaalsContact O-N 3.11Å; T98-D101 PolarHBondContact OG1-N 3.27Å; T98-D101 PolarHBondContact OG1-OD2 2.96Å; D101-K105 WeakPolarHBondContact O-CG 3.46Å; D101-K105 PolarHBondContact O-N 3.16Å
102I98.6Very high97.3Very high0 Ų068.1 Ų68.10%035%0.348CS..Hα-helixtrans-67.2-43.4177.1-57.4175.8000110.4V84 I87 V88 L97 T98 G100 K104 K105 L106 V113 V131V84-I102 HydrophobicContact CG1-CG2 4.42Å; I87-I102 HydrophobicContact CB-CG2 4.48Å; I87-I102 HydrophobicContact CD1-CG2 4.21Å; I87-I102 HydrophobicContact CG2-CG1 4.07Å; I87-I102 HydrophobicContact CG2-CG2 4.27Å; V88-I102 HydrophobicContact CG2-CD1 3.71Å; L97-I102 HydrophobicContact CB-CG1 4.34Å; L97-I102 HydrophobicContact CD1-CG1 4.27Å; T98-I102 PolarHBondContact O-N 2.95Å; G100-I102 VanDerWaalsContact C-N 3.35Å; G100-I102 PolarHBondContact O-N 3.47Å; I102-K104 VanDerWaalsContact C-N 3.31Å; I102-K104 PolarHBondContact O-N 3.37Å; I102-K105 PolarHBondContact O-N 2.94Å; I102-L106 HydrophobicContact CG2-CD1 4.14Å; I102-L106 PolarHBondContact O-N 3.06Å; I102-L106 VanDerWaalsContact O-N 3.12Å; I102-V113 HydrophobicContact CB-CG1 4.02Å; I102-V113 HydrophobicContact CB-CG2 4.28Å; I102-V113 HydrophobicContact CD1-CG1 4.22Å; I102-V113 HydrophobicContact CG2-CG1 3.83Å; I102-V113 HydrophobicContact CG2-CG2 3.95Å; I102-V131 HydrophobicContact CD1-CB 4.32Å; I102-V131 HydrophobicContact CD1-CG1 3.73Å; I102-V131 HydrophobicContact CD1-CG2 3.58Å
103A98.7Very high97.6Very high3 Ų362.7 Ų62.73%0.02532%0.322CS..Hα-helixtrans-60.3-41.6179.100000112Y99 G100 L106 N107 T108 P110 V113Y99-A103 WeakPolarHBondContact O-CB 3.41Å; Y99-A103 PolarHBondContact O-N 3.46Å; G100-A103 PolarHBondContact O-N 3.14Å; A103-L106 PolarHBondContact O-N 2.82Å; A103-N107 PolarHBondContact O-N 3.1Å; A103-T108 HydrophobicContact CB-CG2 4.19Å; A103-T108 WeakPolarHBondContact CB-O 3.4Å; A103-T108 PolarHBondContact O-N 3.5Å; A103-P110 HydrophobicContact CB-CG 4.05Å; A103-V113 HydrophobicContact CB-CG2 3.91Å
104K98.5Very high97.8Very high181 Ų18162.3 Ų62.379%0.78733%0.325SS*.Hα-helixtrans-62.2-43.3175.4-173.9178.3179.1-178.90111.9G100 I102 L106 N107G100-K104 WeakPolarHBondContact O-CB 3.46Å; G100-K104 PolarHBondContact O-N 3.22Å; I102-K104 VanDerWaalsContact C-N 3.31Å; I102-K104 PolarHBondContact O-N 3.37Å; K104-L106 VanDerWaalsContact C-N 3.3Å; K104-L106 PolarHBondContact O-N 3.39Å; K104-N107 PolarHBondContact O-N 3.36Å
105K98.1Very high98.1Very high138 Ų13866 Ų6660%0.634%0.341SS*.Hα-helixtrans-62.9-34.4177.9-72.5-179.7-179.7-1710113.2I87 D101 I102I87-K105 HydrophobicContact CD1-CB 3.93Å; I87-K105 HydrophobicContact CD1-CD 4.23Å; I87-K105 HydrophobicContact CG2-CD 4.25Å; D101-K105 WeakPolarHBondContact O-CG 3.46Å; D101-K105 PolarHBondContact O-N 3.16Å; I102-K105 PolarHBondContact O-N 2.94Å
106L98.3Very high98.2Very high47 Ų4761.5 Ų61.525%0.24632%0.322CS..THydrogen-bonded Turntrans-99.26-177.4-65.5177.2000113.9K83 V84 I87 I102 A103 K104 T108K83-L106 HydrophobicContact CB-CD1 4.43Å; K83-L106 HydrophobicContact CB-CD2 4.12Å; V84-L106 HydrophobicContact CB-CD1 4.31Å; V84-L106 HydrophobicContact CG2-CD1 3.5Å; I87-L106 HydrophobicContact CD1-CD1 3.86Å; I87-L106 HydrophobicContact CD1-CD2 3.65Å; I87-L106 HydrophobicContact CD1-CG 3.52Å; I102-L106 HydrophobicContact CG2-CD1 4.14Å; I102-L106 PolarHBondContact O-N 3.06Å; I102-L106 VanDerWaalsContact O-N 3.12Å; A103-L106 PolarHBondContact O-N 2.82Å; K104-L106 VanDerWaalsContact C-N 3.3Å; K104-L106 PolarHBondContact O-N 3.39Å; L106-T108 VanDerWaalsContact C-N 3.32Å; L106-T108 HydrophobicContact CB-CG2 3.93Å; L106-T108 PolarHBondContact O-N 3.19Å
107N98.2Very high98.3Very high157 Ų15759.6 Ų59.684%0.8431%0.31SS*.THydrogen-bonded Turntrans47.652.6-173.8-166.232.8000112.7A103 K104A103-N107 PolarHBondContact O-N 3.1Å; K104-N107 PolarHBondContact O-N 3.36Å
108T98.3Very high98.2Very high49 Ų4964.3 Ų64.330%0.30133%0.329SS..SBendtrans-136.5-171-177.6-167.50000110.9F80 A103 L106 A112 V113F80-T108 HydrophobicContact CE2-CG2 3.92Å; F80-T108 HydrophobicContact CZ-CG2 3.88Å; A103-T108 HydrophobicContact CB-CG2 4.19Å; A103-T108 WeakPolarHBondContact CB-O 3.4Å; A103-T108 PolarHBondContact O-N 3.5Å; L106-T108 VanDerWaalsContact C-N 3.32Å; L106-T108 HydrophobicContact CB-CG2 3.93Å; L106-T108 PolarHBondContact O-N 3.19Å; T108-A112 WeakPolarHBondContact OG1-CB 3.36Å; T108-V113 HydrophobicContact CG2-CG2 3.89Å
109S98.2Very high98.1Very high54 Ų5470.6 Ų70.638%0.37835%0.349SS..  trans-96.9149.7176.571.40000112.6R111 A112 V113S109-R111 PolarHBondContact O-N 2.74Å; S109-R111 VanDerWaalsContact O-N 3.17Å; S109-A112 WeakPolarHBondContact O-CB 3.42Å; S109-A112 PolarHBondContact O-N 3.06Å; S109-A112 WeakPolarHBondContact OG-CB 3.49Å; S109-A112 PolarHBondContact OG-N 2.96Å; S109-A112 VanDerWaalsContact OG-N 3.09Å; S109-V113 PolarHBondContact O-N 3.38Å; S109-V113 VanDerWaalsContact O-N 3.14Å
110P98.1Very high98.1Very high68 Ų6869.7 Ų69.744%0.44235%0.346SS..Hα-helixtrans-55.3-32.5171.5-25.533.7000113A103 V113 G114A103-P110 HydrophobicContact CB-CG 4.05Å; P110-V113 PolarHBondContact O-N 3.14Å; P110-G114 PolarHBondContact O-N 3.26Å
111R97.8Very high98Very high204 Ų20469.1 Ų69.177%0.7734%0.337SS*.Hα-helixtrans-65.2-43.6175.9-173.6177.3180-179.70.5111.6S109 G114 M115S109-R111 PolarHBondContact O-N 2.74Å; S109-R111 VanDerWaalsContact O-N 3.17Å; R111-G114 PolarHBondContact O-N 2.75Å; R111-M115 WeakPolarHBondContact O-CG 3.43Å; R111-M115 PolarHBondContact O-N 2.77Å
112A98.3Very high98Very high26 Ų2665.9 Ų65.922%0.21532%0.32CS..Hα-helixtrans-62.4-42.8176.300000111.4F80 T108 S109 G114 M115 A116F80-A112 HydrophobicContact CE1-CB 4.01Å; F80-A112 HydrophobicContact CZ-CB 3.85Å; T108-A112 WeakPolarHBondContact OG1-CB 3.36Å; S109-A112 WeakPolarHBondContact O-CB 3.42Å; S109-A112 PolarHBondContact O-N 3.06Å; S109-A112 WeakPolarHBondContact OG-CB 3.49Å; S109-A112 PolarHBondContact OG-N 2.96Å; S109-A112 VanDerWaalsContact OG-N 3.09Å; A112-G114 PolarHBondContact O-N 2.73Å; A112-M115 PolarHBondContact O-N 2.93Å; A112-A116 PolarHBondContact O-N 3.37Å
113V98.6Very high98Very high0 Ų066 Ų660%032%0.32CS..Hα-helixtrans-58-48172.6177.90000110.8V84 Y99 I102 A103 T108 S109 P110 M115 A116 L117V84-V113 HydrophobicContact CG1-CG1 3.96Å; Y99-V113 HydrophobicContact CD1-CG1 4.11Å; I102-V113 HydrophobicContact CB-CG1 4.02Å; I102-V113 HydrophobicContact CB-CG2 4.28Å; I102-V113 HydrophobicContact CD1-CG1 4.22Å; I102-V113 HydrophobicContact CG2-CG1 3.83Å; I102-V113 HydrophobicContact CG2-CG2 3.95Å; A103-V113 HydrophobicContact CB-CG2 3.91Å; T108-V113 HydrophobicContact CG2-CG2 3.89Å; S109-V113 PolarHBondContact O-N 3.38Å; S109-V113 VanDerWaalsContact O-N 3.14Å; P110-V113 PolarHBondContact O-N 3.14Å; V113-M115 VanDerWaalsContact C-N 3.31Å; V113-M115 PolarHBondContact O-N 3.03Å; V113-A116 WeakPolarHBondContact O-CB 3.33Å; V113-A116 PolarHBondContact O-N 2.94Å; V113-A116 VanDerWaalsContact O-N 3.15Å; V113-L117 HydrophobicContact CG1-CD1 3.86Å; V113-L117 HydrophobicContact CG1-CG 4.32Å; V113-L117 WeakPolarHBondContact O-CG 3.32Å; V113-L117 PolarHBondContact O-N 3.12Å
114G98.2Very high98Very high16 Ų1665.9 Ų65.917%0.16532%0.319CS..Hα-helixtrans-57.5-40.5176.700000113.4P110 R111 A112 L117 K118P110-G114 PolarHBondContact O-N 3.26Å; R111-G114 PolarHBondContact O-N 2.75Å; A112-G114 PolarHBondContact O-N 2.73Å; G114-L117 PolarHBondContact O-N 3.35Å; G114-K118 WeakPolarHBondContact O-CG 3.34Å; G114-K118 PolarHBondContact O-N 3.4Å; G114-K118 VanDerWaalsContact O-N 3.12Å
115M98Very high97.9Very high89 Ų8957.2 Ų57.244%0.43828%0.282SS..Hα-helixtrans-67.2-38.8175.5-67-58.797.800112.5R111 A112 V113 K118R111-M115 WeakPolarHBondContact O-CG 3.43Å; R111-M115 PolarHBondContact O-N 2.77Å; A112-M115 PolarHBondContact O-N 2.93Å; V113-M115 VanDerWaalsContact C-N 3.31Å; V113-M115 PolarHBondContact O-N 3.03Å; M115-K118 HydrophobicContact CE-CD 3.84Å
116A98.2Very high97.9Very high3 Ų350.7 Ų50.73%0.02525%0.253CS..Hα-helixtrans-63.4-43.2173.900000111.8F80 T81 V84 A112 V113 K118 R119F80-A116 HydrophobicContact CD1-CB 4.24Å; F80-A116 HydrophobicContact CE1-CB 3.94Å; T81-A116 HydrophobicContact CG2-CB 4.25Å; V84-A116 HydrophobicContact CB-CB 3.93Å; V84-A116 HydrophobicContact CG1-CB 3.99Å; V84-A116 HydrophobicContact CG2-CB 3.85Å; A112-A116 PolarHBondContact O-N 3.37Å; V113-A116 WeakPolarHBondContact O-CB 3.33Å; V113-A116 PolarHBondContact O-N 2.94Å; V113-A116 VanDerWaalsContact O-N 3.15Å; A116-K118 VanDerWaalsContact C-N 3.34Å; A116-K118 PolarHBondContact O-N 3.44Å; A116-R119 WeakPolarHBondContact O-CA 3.3Å; A116-R119 WeakPolarHBondContact O-CB 3.19Å; A116-R119 PolarHBondContact O-N 3.14Å
117L98.3Very high97.9Very high13 Ų1348.4 Ų48.47%0.06824%0.242CC..Hα-helixtrans-67.3-32180-66.2171.7000113.5V84 L85 V88 Y99 V113 G114 R119 N120 C128 V131V84-L117 HydrophobicContact CG1-CD2 3.81Å; V84-L117 HydrophobicContact CG1-CG 4.05Å; L85-L117 HydrophobicContact CD2-CD2 4.15Å; V88-L117 HydrophobicContact CG2-CD2 3.7Å; Y99-L117 HydrophobicContact CD1-CD1 3.94Å; Y99-L117 HydrophobicContact CE1-CD1 3.64Å; V113-L117 HydrophobicContact CG1-CD1 3.86Å; V113-L117 HydrophobicContact CG1-CG 4.32Å; V113-L117 WeakPolarHBondContact O-CG 3.32Å; V113-L117 PolarHBondContact O-N 3.12Å; G114-L117 PolarHBondContact O-N 3.35Å; L117-R119 PolarHBondContact O-N 3.23Å; L117-N120 VanDerWaalsContact O-CB 3.28Å; L117-N120 WeakPolarHBondContact O-CB 3.29Å; L117-N120 PolarHBondContact O-N 3.48Å; L117-N120 VanDerWaalsContact O-N 3.09Å; L117-C128 HydrophobicContact CB-CB 4.46Å; L117-C128 HydrophobicContact CD2-CB 3.88Å; L117-V131 HydrophobicContact CD1-CB 3.74Å; L117-V131 HydrophobicContact CD1-CG1 3.72Å; L117-V131 HydrophobicContact CD1-CG2 3.83Å; L117-V131 HydrophobicContact CD2-CG2 4.47Å
118K96.8Very high97.9Very high142 Ų14241.5 Ų41.562%0.61721%0.205SC*.Hα-helixtrans-59.7-25.5171.1-76.8-173.7178.6-168.50112.8G114 M115 A116G114-K118 WeakPolarHBondContact O-CG 3.34Å; G114-K118 PolarHBondContact O-N 3.4Å; G114-K118 VanDerWaalsContact O-N 3.12Å; M115-K118 HydrophobicContact CE-CD 3.84Å; A116-K118 VanDerWaalsContact C-N 3.34Å; A116-K118 PolarHBondContact O-N 3.44Å
119R95.8Very high97.9Very high162 Ų16239.2 Ų39.261%0.61119%0.191SC*.THydrogen-bonded Turntrans-94.37.6178.6-61.7179.5177.8-172.9-2.6113.2T81 A116 L117 P121T81-R119 HydrophobicContact CG2-CB 4.35Å; A116-R119 WeakPolarHBondContact O-CA 3.3Å; A116-R119 WeakPolarHBondContact O-CB 3.19Å; A116-R119 PolarHBondContact O-N 3.14Å; L117-R119 PolarHBondContact O-N 3.23Å; R119-P121 WeakPolarHBondContact O-CD 3.46Å; R119-P121 VanDerWaalsContact O-N 3.09Å
120N97.8Very high97.9Very high14 Ų1436.7 Ų36.78%0.07517%0.174CC..  trans-61.1112.3174.7-179.814.5000109.5L85 L117 L122 I126 C128L85-N120 HydrophobicContact CD2-CB 3.83Å; L117-N120 VanDerWaalsContact O-CB 3.28Å; L117-N120 WeakPolarHBondContact O-CB 3.29Å; L117-N120 PolarHBondContact O-N 3.48Å; L117-N120 VanDerWaalsContact O-N 3.09Å; N120-L122 PolarHBondContact ND2-O 3.24Å; N120-L122 PolarHBondContact O-N 3.09Å; N120-L122 PolarHBondContact OD1-N 2.98Å; N120-L122 PolarHBondContact OD1-O 3.34Å; N120-I126 PolarHBondContact ND2-O 2.61Å; N120-C128 PolarHBondContact ND2-SG 3.15Å
121P97.6Very high97.9Very high18 Ų1833.5 Ų33.512%0.11715%0.153CC..SBendtrans-78.8-15-178.633-32.6000112V20 R21 N22 L75 V77 R119 P123V20-P121 WeakPolarHBondContact O-CB 3.37Å; R21-P121 CarbonylContact C-O 3.59Å; R21-P121 VanDerWaalsContact CA-O 3.26Å; R21-P121 WeakPolarHBondContact CA-O 3.39Å; R21-P121 HydrophobicContact CB-CB 4.37Å; R21-P121 HydrophobicContact CG-CB 4.28Å; R21-P121 WeakPolarHBondContact CG-O 3.33Å; N22-P121 PolarHBondContact N-O 3.04Å; L75-P121 HydrophobicContact CD2-CG 3.81Å; V77-P121 HydrophobicContact CG1-CG 3.88Å; R119-P121 WeakPolarHBondContact O-CD 3.46Å; R119-P121 VanDerWaalsContact O-N 3.09Å; P121-P123 VanDerWaalsContact C-CD 3.48Å; P121-P123 WeakPolarHBondContact O-CD 3.32Å
122L98.2Very high98Very high0 Ų024.7 Ų24.70%012%0.121CC..SBendtrans-12366.1-175-58.3177.2000110.9L19 N22 Y73 L75 N120 I125 I126L19-L122 HydrophobicContact CD2-CD2 3.9Å; L19-L122 HydrophobicContact CG-CD2 3.87Å; N22-L122 VanDerWaalsContact OD1-CA 3.23Å; N22-L122 WeakPolarHBondContact OD1-CA 3.5Å; N22-L122 VanDerWaalsContact OD1-CD2 3.29Å; N22-L122 WeakPolarHBondContact OD1-CD2 3.41Å; Y73-L122 HydrophobicContact CD2-CD1 3.41Å; Y73-L122 VanDerWaalsContact CD2-CD1 3.41Å; Y73-L122 HydrophobicContact CE2-CD1 4.27Å; Y73-L122 HydrophobicContact CG-CD1 3.79Å; L75-L122 HydrophobicContact CD2-CD1 3.69Å; L75-L122 HydrophobicContact CD2-CG 4.15Å; N120-L122 PolarHBondContact ND2-O 3.24Å; N120-L122 PolarHBondContact O-N 3.09Å; N120-L122 PolarHBondContact OD1-N 2.98Å; N120-L122 PolarHBondContact OD1-O 3.34Å; L122-I125 HydrophobicContact CB-CB 4.19Å; L122-I126 HydrophobicContact CB-CG1 4.29Å; L122-I126 PolarHBondContact O-N 2.94Å
123P98Very high97.9Very high1 Ų124.7 Ų24.71%0.00612%0.121CC..BIsolated β-bridgetrans-59.4154.6175.632.1-38.7000110.8N22 I24 P121 I125 Y142N22-P123 PolarHBondContact ND2-O 3.18Å; N22-P123 WeakPolarHBondContact O-CD 3.42Å; N22-P123 WeakPolarHBondContact O-CG 3.39Å; I24-P123 HydrophobicContact CG2-CB 3.8Å; I24-P123 HydrophobicContact CG2-CG 3.91Å; P121-P123 VanDerWaalsContact C-CD 3.48Å; P121-P123 WeakPolarHBondContact O-CD 3.32Å; P123-I125 PolarHBondContact O-N 3.2Å; P123-Y142 HydrophobicContact CB-CE2 3.76Å; P123-Y142 HydrophobicContact CG-CE2 3.71Å
124L97.9Very high97.8Very high1 Ų133.3 Ų33.31%0.00516%0.159CC..THydrogen-bonded Turntrans66.6-55.3-169.1-54.4167.4000113.4I24 I54 L57 Y58 I126 I150I24-L124 HydrophobicContact CB-CD1 3.94Å; I24-L124 HydrophobicContact CB-CG 4.45Å; I24-L124 HydrophobicContact CG2-CD1 3.71Å; I24-L124 HydrophobicContact CG2-CD2 4.35Å; I24-L124 HydrophobicContact CG2-CG 3.69Å; I54-L124 HydrophobicContact CG2-CD1 4.33Å; L57-L124 VanDerWaalsContact CD2-C 3.48Å; L57-L124 HydrophobicContact CD2-CB 3.56Å; L57-L124 HydrophobicContact CG-CB 3.92Å; Y58-L124 HydrophobicContact CD2-CD1 4.07Å; Y58-L124 HydrophobicContact CD2-CD2 4.4Å; Y58-L124 HydrophobicContact CG-CD1 4.44Å; L124-I126 VanDerWaalsContact C-N 3.32Å; L124-I126 PolarHBondContact O-N 2.83Å; L124-I150 HydrophobicContact CD2-CD1 3.68Å; L124-I150 HydrophobicContact CD2-CG1 4.16Å; L124-I150 HydrophobicContact CD2-CG2 3.96Å
125I97.9Very high97.7Very high0 Ų039.7 Ų39.70%019%0.189CC..THydrogen-bonded Turntrans-61.3-42.5178.1-58177.2000110.4L19 I54 L57 V67 R68 I71 L122 P123L19-I125 HydrophobicContact CD2-CD1 3.63Å; I54-I125 HydrophobicContact CG1-CD1 4.34Å; L57-I125 HydrophobicContact CD2-CG1 4.2Å; V67-I125 HydrophobicContact CG1-CD1 4.47Å; V67-I125 HydrophobicContact CG1-CG1 4Å; R68-I125 HydrophobicContact CG-CG2 3.7Å; R68-I125 PolarHBondContact NH1-O 3.36Å; I71-I125 HydrophobicContact CD1-CD1 4.11Å; L122-I125 HydrophobicContact CB-CB 4.19Å; P123-I125 PolarHBondContact O-N 3.2Å
126I98.1Very high97.6Very high0 Ų039.1 Ų39.10%019%0.194CC..BIsolated β-bridgetrans-103.7112.3159.6-54.3-66.7000106.4L85 V88 K89 N120 L122 L124 C128L85-I126 HydrophobicContact CB-CG2 4.09Å; L85-I126 HydrophobicContact CD2-CG2 3.85Å; L85-I126 HydrophobicContact CG-CG2 4.43Å; V88-I126 HydrophobicContact CB-CG2 4.29Å; V88-I126 HydrophobicContact CG1-CG2 3.92Å; K89-I126 HydrophobicContact CB-CD1 4.02Å; K89-I126 HydrophobicContact CD-CD1 3.91Å; K89-I126 HydrophobicContact CG-CD1 3.86Å; N120-I126 PolarHBondContact ND2-O 2.61Å; L122-I126 HydrophobicContact CB-CG1 4.29Å; L122-I126 PolarHBondContact O-N 2.94Å; L124-I126 VanDerWaalsContact C-N 3.32Å; L124-I126 PolarHBondContact O-N 2.83Å; I126-C128 VanDerWaalsContact C-N 3.26Å; I126-C128 PolarHBondContact O-N 3.38Å
127P98Very high97.5Very high0 Ų041.8 Ų41.80%021%0.207CC..  trans-82.262.8-160.634.5-39.6000112.7V88 H129 R130V88-P127 HydrophobicContact CG1-CG 4.16Å; V88-P127 WeakPolarHBondContact CG1-O 3.28Å; V88-P127 VanDerWaalsContact O-CG 3.31Å; V88-P127 WeakPolarHBondContact O-CG 3.47Å; P127-H129 PolarHBondContact O-N 3.31Å; P127-H129 VanDerWaalsContact O-N 3.14Å; P127-R130 HydrophobicContact CB-CG 3.98Å; P127-R130 WeakPolarHBondContact O-CB 3.42Å; P127-R130 PolarHBondContact O-N 2.92Å
128C98.2Very high97.4Very high12 Ų1242.2 Ų42.28%0.08122%0.216CC..G310 helixtrans-63.9-18.2-178.861.90000113.8L117 N120 I126 R130 V131L117-C128 HydrophobicContact CB-CB 4.46Å; L117-C128 HydrophobicContact CD2-CB 3.88Å; N120-C128 PolarHBondContact ND2-SG 3.15Å; I126-C128 VanDerWaalsContact C-N 3.26Å; I126-C128 PolarHBondContact O-N 3.38Å; C128-R130 PolarHBondContact O-N 3.46Å; C128-V131 PolarHBondContact O-N 3.08Å
129H98Very high97.3Very high1 Ų137.4 Ų37.41%0.00521%0.206CC..G310 helixtrans-65.3-21.6169.660.1-77.6000113P127 V131 Y140 K147 I150 E154P127-H129 PolarHBondContact O-N 3.31Å; P127-H129 VanDerWaalsContact O-N 3.14Å; H129-V131 PolarHBondContact O-N 3.24Å; H129-Y140 HydrophobicContact CB-CD2 4.34Å; H129-Y140 HydrophobicContact CB-CE2 3.75Å; H129-K147 HydrophobicContact CB-CG 4.16Å; H129-K147 WeakPolarHBondContact O-CE 3.43Å; H129-I150 WeakPolarHBondContact CD2-CG2 3.36Å; H129-I150 VanDerWaalsContact NE2-CG2 3.33Å; H129-I150 WeakPolarHBondContact NE2-CG2 3.36Å; H129-E154 IonicContact CD2-OE1 2.61Å; H129-E154 IonicContact CE1-OE1 2.83Å; H129-E154 IonicContact NE2-OE1 3.78Å; H129-E154 PolarHBondContact NE2-OE1 2.72Å; H129-E154 IonicContact NE2-OE2 3.6Å
130R98.3Very high97.4Very high1 Ų131.1 Ų31.10%0.00418%0.183CC..G310 helixtrans-77.1-5174-62.2-179-170.5147.99.9114D64 I91 F93 K95 T96 L97 P127 C128 L151 E154D64-R130 VanDerWaalsContact CG-NH1 3.26Å; D64-R130 IonicContact OD1-CZ 3.5Å; D64-R130 IonicContact OD1-NH1 2.77Å; D64-R130 PolarHBondContact OD1-NH1 2.95Å; D64-R130 IonicContact OD1-NH2 2.74Å; D64-R130 PolarHBondContact OD1-NH2 3.03Å; D64-R130 IonicContact OD2-NH1 3.32Å; D64-R130 PolarHBondContact OD2-NH1 3.46Å; I91-R130 HydrophobicContact CB-CB 4.42Å; I91-R130 HydrophobicContact CD1-CB 4.33Å; I91-R130 HydrophobicContact CG2-CB 3.89Å; I91-R130 HydrophobicContact CG2-CG 4.49Å; I91-R130 PolarHBondContact O-NH1 3.3Å; F93-R130 VanDerWaalsContact CD2-NH2 3.32Å; K95-R130 WeakPolarHBondContact O-CB 3.37Å; K95-R130 WeakPolarHBondContact O-CD 3.2Å; T96-R130 WeakPolarHBondContact CA-O 3.31Å; T96-R130 WeakPolarHBondContact CB-O 3.48Å; L97-R130 PolarHBondContact N-O 3.22Å; L97-R130 VanDerWaalsContact N-O 3.13Å; P127-R130 HydrophobicContact CB-CG 3.98Å; P127-R130 WeakPolarHBondContact O-CB 3.42Å; P127-R130 PolarHBondContact O-N 2.92Å; C128-R130 PolarHBondContact O-N 3.46Å; R130-L151 HydrophobicContact CG-CD2 4.42Å; R130-E154 IonicContact CZ-OE1 2.69Å; R130-E154 VanDerWaalsContact CZ-OE1 3.32Å; R130-E154 IonicContact CZ-OE2 2.77Å; R130-E154 VanDerWaalsContact NE-CD 3.31Å; R130-E154 IonicContact NE-OE1 2.74Å; R130-E154 PolarHBondContact NE-OE1 3.49Å; R130-E154 IonicContact NE-OE2 2.74Å; R130-E154 PolarHBondContact NE-OE2 2.98Å; R130-E154 VanDerWaalsContact NH2-CD 3.34Å; R130-E154 IonicContact NH2-OE1 3.2Å; R130-E154 PolarHBondContact NH2-OE1 3.01Å; R130-E154 IonicContact NH2-OE2 3.26Å; R130-E154 PolarHBondContact NH2-OE2 3.41Å
131V98.6Very high97.3Very high0 Ų033.3 Ų33.30%020%0.199CC..EExtended strand (participates in β ladder)trans-94.1116.8174.9-172.20000110.2V88 I91 L97 Y99 I102 L117 C128 H129 K147V88-V131 HydrophobicContact CG1-CG2 4.26Å; V88-V131 HydrophobicContact CG2-CG2 3.52Å; I91-V131 HydrophobicContact CD1-CG2 3.94Å; L97-V131 CarbonylContact O-C 3.41Å; L97-V131 VanDerWaalsContact O-CA 3.28Å; L97-V131 WeakPolarHBondContact O-CA 3.49Å; Y99-V131 HydrophobicContact CD1-CG1 3.57Å; Y99-V131 HydrophobicContact CD2-CG1 4.33Å; Y99-V131 HydrophobicContact CE1-CB 4.43Å; Y99-V131 HydrophobicContact CE1-CG1 3.75Å; Y99-V131 HydrophobicContact CE2-CG1 4.46Å; Y99-V131 HydrophobicContact CG-CG1 3.87Å; I102-V131 HydrophobicContact CD1-CB 4.32Å; I102-V131 HydrophobicContact CD1-CG1 3.73Å; I102-V131 HydrophobicContact CD1-CG2 3.58Å; L117-V131 HydrophobicContact CD1-CB 3.74Å; L117-V131 HydrophobicContact CD1-CG1 3.72Å; L117-V131 HydrophobicContact CD1-CG2 3.83Å; L117-V131 HydrophobicContact CD2-CG2 4.47Å; C128-V131 PolarHBondContact O-N 3.08Å; H129-V131 PolarHBondContact O-N 3.24Å; V131-K147 WeakPolarHBondContact O-CE 3.49Å; V131-K147 PolarHBondContact O-NZ 3.34Å
132V98.4Very high97.3Very high19 Ų1933.7 Ų33.712%0.11520%0.199CC..EExtended strand (participates in β ladder)trans-116.3166.7-174.6-61.70000112.5T96 L97 T98 Y99 L151T96-V132 HydrophobicContact CG2-CG1 4.22Å; L97-V132 PolarHBondContact O-N 3.43Å; T98-V132 CarbonylContact C-O 3.47Å; T98-V132 WeakPolarHBondContact CA-O 3.28Å; T98-V132 HydrophobicContact CG2-CG2 4.43Å; Y99-V132 VanDerWaalsContact CD2-C 3.48Å; Y99-V132 WeakPolarHBondContact CD2-O 3.46Å; Y99-V132 VanDerWaalsContact CE2-C 3.41Å; Y99-V132 WeakPolarHBondContact CE2-O 3.25Å; Y99-V132 PolarHBondContact N-O 3.15Å; V132-L151 HydrophobicContact CG1-CD1 4.35Å
133A98Very high97.2Very high26 Ų2635.3 Ų35.322%0.21522%0.215CC..  trans-79.2163.2167.700000109.9Y99 N135 S136Y99-A133 HydrophobicContact CD2-CB 4.4Å; Y99-A133 HydrophobicContact CE2-CB 4.38Å; A133-N135 PolarHBondContact O-N 2.96Å; A133-S136 CarbonylContact C-O 3.54Å; A133-S136 WeakPolarHBondContact CA-O 3.42Å; A133-S136 WeakPolarHBondContact CB-O 3.41Å; A133-S136 WeakPolarHBondContact CB-OG 3.16Å; A133-S136 PolarHBondContact N-O 3.49Å; A133-S136 VanDerWaalsContact O-O 3.05Å
134K96.4Very high97.1Very high182 Ų18239.2 Ų39.279%0.79124%0.236SC*.SBendtrans-56.2-39.2-178.6-171.6-179175.6178.90112.6
135N95.5Very high97.1Very high149 Ų14945.8 Ų45.880%0.79727%0.271SS*.SBendtrans-126.613.5-173.1-57.4-25.8000113A133A133-N135 PolarHBondContact O-N 2.96Å
136S96.1Very high97.1Very high78 Ų7846.9 Ų46.955%0.54528%0.276SS..SBendtrans-160.2175179.574.70000111.5A133 G138A133-S136 CarbonylContact C-O 3.54Å; A133-S136 WeakPolarHBondContact CA-O 3.42Å; A133-S136 WeakPolarHBondContact CB-O 3.41Å; A133-S136 WeakPolarHBondContact CB-OG 3.16Å; A133-S136 PolarHBondContact N-O 3.49Å; A133-S136 VanDerWaalsContact O-O 3.05Å; S136-G138 PolarHBondContact O-N 3.29Å; S136-G138 VanDerWaalsContact O-N 3.17Å; S136-G138 PolarHBondContact OG-N 2.98Å
137L96.3Very high97.1Very high58 Ų5846.9 Ų46.930%0.30428%0.276SS..  trans-60.6-22.9174.2-71.8176.7000113K147 K148 L151L137-K147 WeakPolarHBondContact O-CE 3.22Å; L137-K147 PolarHBondContact O-NZ 3.48Å; L137-K148 HydrophobicContact CD1-CB 3.99Å; L137-K148 HydrophobicContact CD1-CG 4.5Å; L137-L151 HydrophobicContact CD2-CD1 3.97Å
138G96.1Very high97Very high23 Ų2351.8 Ų51.824%0.23730%0.297CS..  trans72.8-145-173.500000112.4S136 L144S136-G138 PolarHBondContact O-N 3.29Å; S136-G138 VanDerWaalsContact O-N 3.17Å; S136-G138 PolarHBondContact OG-N 2.98Å; G138-L144 WeakPolarHBondContact O-CD2 3.31Å
139G95.2Very high97Very high41 Ų4153.8 Ų53.842%0.42330%0.304SS..  trans-103.8156.7-178.700000113.8Y99 K147Y99-G139 PolarHBondContact OH-N 2.97Å; Y99-G139 VanDerWaalsContact OH-N 3.09Å; Y99-G139 PolarHBondContact OH-O 3.09Å; G139-K147 PolarHBondContact O-NZ 3.11Å
140Y97.3Very high97Very high29 Ų2953.8 Ų53.811%0.11430%0.304CS..  trans-150.2132.9168.3-161.6-131000110.2I24 H129 Y142 G143 K146 K147 I150I24-Y140 HydrophobicContact CD1-CE1 4.33Å; H129-Y140 HydrophobicContact CB-CD2 4.34Å; H129-Y140 HydrophobicContact CB-CE2 3.75Å; Y140-Y142 AromaticContact CE1-CD2 3.94Å; Y140-Y142 HydrophobicContact CE1-CD2 3.94Å; Y140-Y142 HydrophobicContact CE1-CG 4.25Å; Y140-Y142 AromaticContact CZ-CD2 3.93Å; Y140-Y142 PolarHBondContact O-N 3.42Å; Y140-G143 WeakPolarHBondContact CD1-O 3.49Å; Y140-G143 PolarHBondContact O-N 3.3Å; Y140-K146 HydrophobicContact CE1-CB 4.47Å; Y140-K147 HydrophobicContact CD1-CB 3.78Å; Y140-K147 HydrophobicContact CD2-CD 4.14Å; Y140-K147 HydrophobicContact CE1-CB 4.41Å; Y140-K147 HydrophobicContact CG-CB 3.83Å; Y140-K147 HydrophobicContact CG-CD 3.97Å; Y140-K147 HydrophobicContact CG-CG 4.35Å; Y140-I150 HydrophobicContact CE1-CD1 4.29Å
141S95.6Very high96.9Very high61 Ų6154.1 Ų54.143%0.42731%0.306SS..THydrogen-bonded Turntrans-61.1-28.7-178-58.30000112.6F34F34-S141 VanDerWaalsContact CE1-O 3.29Å; F34-S141 WeakPolarHBondContact CE1-O 3.26Å
142Y96.6Very high96.8Very high26 Ų2658.5 Ų58.510%0.10233%0.326CS..THydrogen-bonded Turntrans-98.214.7-178.7-57.5-87.7000114.4I24 L26 F34 P123 Y140 K146I24-Y142 VanDerWaalsContact CD1-CB 3.42Å; I24-Y142 HydrophobicContact CD1-CD1 3.92Å; I24-Y142 HydrophobicContact CD1-CD2 4.15Å; I24-Y142 HydrophobicContact CD1-CG 3.57Å; I24-Y142 HydrophobicContact CG1-CD1 3.73Å; I24-Y142 HydrophobicContact CG1-CD2 4.33Å; I24-Y142 HydrophobicContact CG1-CE1 4.14Å; I24-Y142 HydrophobicContact CG1-CG 3.83Å; I24-Y142 HydrophobicContact CG2-CD2 4.14Å; I24-Y142 HydrophobicContact CG2-CE2 4.19Å; I24-Y142 HydrophobicContact CG2-CG 4.48Å; L26-Y142 HydrophobicContact CD1-CD1 4.44Å; L26-Y142 HydrophobicContact CD1-CE1 4.33Å; L26-Y142 HydrophobicContact CD2-CD1 4.09Å; F34-Y142 HydrophobicContact CB-CE1 4.21Å; F34-Y142 AromaticContact CD1-CD1 3.55Å; F34-Y142 HydrophobicContact CD1-CD1 3.55Å; F34-Y142 AromaticContact CD1-CE1 3.35Å; F34-Y142 HydrophobicContact CD1-CE1 3.35Å; F34-Y142 HydrophobicContact CD2-CD1 4.15Å; F34-Y142 HydrophobicContact CD2-CE1 4.28Å; F34-Y142 AromaticContact CE1-CD1 3.39Å; F34-Y142 HydrophobicContact CE1-CD1 3.39Å; F34-Y142 AromaticContact CE1-CE1 3.72Å; F34-Y142 HydrophobicContact CE1-CE1 3.72Å; F34-Y142 HydrophobicContact CE1-CG 4.06Å; F34-Y142 HydrophobicContact CE2-CD1 4.01Å; F34-Y142 AromaticContact CG-CD1 3.94Å; F34-Y142 HydrophobicContact CG-CD1 3.94Å; F34-Y142 AromaticContact CG-CE1 3.68Å; F34-Y142 HydrophobicContact CG-CE1 3.68Å; F34-Y142 AromaticContact CZ-CD1 3.64Å; F34-Y142 HydrophobicContact CZ-CD1 3.64Å; F34-Y142 HydrophobicContact CZ-CE1 4.32Å; F34-Y142 HydrophobicContact CZ-CG 4.31Å; P123-Y142 HydrophobicContact CB-CE2 3.76Å; P123-Y142 HydrophobicContact CG-CE2 3.71Å; Y140-Y142 AromaticContact CE1-CD2 3.94Å; Y140-Y142 HydrophobicContact CE1-CD2 3.94Å; Y140-Y142 HydrophobicContact CE1-CG 4.25Å; Y140-Y142 AromaticContact CZ-CD2 3.93Å; Y140-Y142 PolarHBondContact O-N 3.42Å; Y142-K146 WeakPolarHBondContact O-CD 3.41Å
143G96.1Very high96.6Very high34 Ų3462.4 Ų62.435%0.35134%0.339SS..  trans92.5151.1178.500000114.7Y140 K147Y140-G143 WeakPolarHBondContact CD1-O 3.49Å; Y140-G143 PolarHBondContact O-N 3.3Å; G143-K147 PolarHBondContact O-N 3.19Å
144L97.4Very high96.5Very high83 Ų8361.2 Ų61.244%0.43533%0.329SS..Hα-helixtrans-72.6-30.9-172.1-60.2-175.1000113.4G138 K146 K147 K148G138-L144 WeakPolarHBondContact O-CD2 3.31Å; L144-K146 VanDerWaalsContact C-N 3.33Å; L144-K146 PolarHBondContact O-N 2.9Å; L144-K147 PolarHBondContact O-N 3.21Å; L144-K148 WeakPolarHBondContact O-CB 3.26Å; L144-K148 PolarHBondContact O-N 3.05Å
145D97.2Very high96.2Very high139 Ų13959.7 Ų59.774%0.74332%0.319SS*.Hα-helixtrans-62.3-43.1178.3-61.4-36.1000111K148 F149D145-K148 PolarHBondContact O-N 3.16Å; D145-F149 WeakPolarHBondContact O-CB 3.29Å; D145-F149 PolarHBondContact O-N 2.89Å
146K97.3Very high95.8Very high23 Ų2358.4 Ų58.410%0.131%0.311CS..Hα-helixtrans-65.5-42.4175.1-64.2-169.5-177.5143.90112.1I24 L26 E30 Y140 Y142 L144 K148 F149 I150I24-K146 HydrophobicContact CD1-CB 4.22Å; I24-K146 HydrophobicContact CD1-CD 3.42Å; I24-K146 VanDerWaalsContact CD1-CD 3.42Å; I24-K146 HydrophobicContact CD1-CG 4.43Å; L26-K146 HydrophobicContact CD2-CD 4.42Å; E30-K146 WeakPolarHBondContact OE1-CE 3.28Å; E30-K146 IonicContact OE1-NZ 3.31Å; E30-K146 PolarHBondContact OE1-NZ 3.4Å; E30-K146 WeakPolarHBondContact OE2-CE 3.15Å; E30-K146 IonicContact OE2-NZ 3.5Å; E30-K146 PolarHBondContact OE2-NZ 3.41Å; Y140-K146 HydrophobicContact CE1-CB 4.47Å; Y142-K146 WeakPolarHBondContact O-CD 3.41Å; L144-K146 VanDerWaalsContact C-N 3.33Å; L144-K146 PolarHBondContact O-N 2.9Å; K146-K148 VanDerWaalsContact C-N 3.32Å; K146-K148 PolarHBondContact O-N 2.81Å; K146-F149 PolarHBondContact O-N 3.13Å; K146-I150 VanDerWaalsContact O-CD1 3.3Å; K146-I150 WeakPolarHBondContact O-CD1 3.49Å; K146-I150 WeakPolarHBondContact O-CG1 3.44Å; K146-I150 PolarHBondContact O-N 3.41Å
147K98.2Very high95.2Very high0 Ų056.8 Ų56.80%030%0.296CS..Hα-helixtrans-59.2-45175.6-178.6163.9-179.1-176.50111.5H129 V131 L137 G139 Y140 G143 L144 L151H129-K147 HydrophobicContact CB-CG 4.16Å; H129-K147 WeakPolarHBondContact O-CE 3.43Å; V131-K147 WeakPolarHBondContact O-CE 3.49Å; V131-K147 PolarHBondContact O-NZ 3.34Å; L137-K147 WeakPolarHBondContact O-CE 3.22Å; L137-K147 PolarHBondContact O-NZ 3.48Å; G139-K147 PolarHBondContact O-NZ 3.11Å; Y140-K147 HydrophobicContact CD1-CB 3.78Å; Y140-K147 HydrophobicContact CD2-CD 4.14Å; Y140-K147 HydrophobicContact CE1-CB 4.41Å; Y140-K147 HydrophobicContact CG-CB 3.83Å; Y140-K147 HydrophobicContact CG-CD 3.97Å; Y140-K147 HydrophobicContact CG-CG 4.35Å; G143-K147 PolarHBondContact O-N 3.19Å; L144-K147 PolarHBondContact O-N 3.21Å; K147-L151 HydrophobicContact CG-CD1 4.01Å; K147-L151 WeakPolarHBondContact O-CB 3.19Å; K147-L151 VanDerWaalsContact O-CG 3.29Å; K147-L151 WeakPolarHBondContact O-CG 3Å; K147-L151 PolarHBondContact O-N 3.09Å; K147-L151 VanDerWaalsContact O-N 3.09Å
148K97.5Very high94.1Very high103 Ų10355.8 Ų55.845%0.44829%0.29SS..Hα-helixtrans-61.6-49.6176.7-176.7179.5170.5-174.50110.8L137 L144 D145 K146 I150 L151 E152L137-K148 HydrophobicContact CD1-CB 3.99Å; L137-K148 HydrophobicContact CD1-CG 4.5Å; L144-K148 WeakPolarHBondContact O-CB 3.26Å; L144-K148 PolarHBondContact O-N 3.05Å; D145-K148 PolarHBondContact O-N 3.16Å; K146-K148 VanDerWaalsContact C-N 3.32Å; K146-K148 PolarHBondContact O-N 2.81Å; K148-I150 PolarHBondContact O-N 3.23Å; K148-L151 PolarHBondContact O-N 3.47Å; K148-E152 WeakPolarHBondContact CE-OE1 3.33Å; K148-E152 HydrophobicContact CG-CG 4.4Å; K148-E152 IonicContact NZ-OE1 3.92Å; K148-E152 WeakPolarHBondContact O-CB 3.4Å; K148-E152 WeakPolarHBondContact O-CG 3.04Å; K148-E152 PolarHBondContact O-N 3.42Å
149F97.4Very high92.4Very high54 Ų5459 Ų5924%0.23731%0.305CS..Hα-helixtrans-53.7-51.4177.3173.6-97.4000112.3Y58 F59 D145 K146 L151 E152 R153Y58-F149 HydrophobicContact CD1-CE1 4.15Å; Y58-F149 HydrophobicContact CE1-CD1 4.15Å; Y58-F149 AromaticContact CE1-CE1 3.63Å; Y58-F149 HydrophobicContact CE1-CE1 3.63Å; Y58-F149 HydrophobicContact CE2-CD1 4.22Å; Y58-F149 HydrophobicContact CE2-CE1 4.4Å; Y58-F149 AromaticContact CZ-CD1 3.79Å; Y58-F149 AromaticContact CZ-CE1 3.78Å; F59-F149 HydrophobicContact CD1-CE1 4.19Å; F59-F149 AromaticContact CD1-CZ 3.81Å; F59-F149 HydrophobicContact CD1-CZ 3.81Å; F59-F149 HydrophobicContact CE1-CE1 4.32Å; F59-F149 AromaticContact CE1-CZ 3.81Å; F59-F149 HydrophobicContact CE1-CZ 3.81Å; D145-F149 WeakPolarHBondContact O-CB 3.29Å; D145-F149 PolarHBondContact O-N 2.89Å; K146-F149 PolarHBondContact O-N 3.13Å; F149-L151 PolarHBondContact O-N 3.26Å; F149-E152 PolarHBondContact O-N 2.95Å; F149-R153 HydrophobicContact CD1-CG 4.42Å; F149-R153 HydrophobicContact CD2-CG 4.5Å; F149-R153 HydrophobicContact CE1-CG 4.05Å; F149-R153 HydrophobicContact CE2-CG 4.16Å; F149-R153 HydrophobicContact CZ-CG 3.92Å; F149-R153 VanDerWaalsContact O-CG 3.31Å; F149-R153 WeakPolarHBondContact O-CG 3.42Å; F149-R153 PolarHBondContact O-N 2.86Å
150I97.3Very high90.7Very high0 Ų060.2 Ų60.20%031%0.307CS..Hα-helixtrans-62.5-45.9-179-59.7154.6000110.4Y58 L124 H129 Y140 K146 K148 E152 R153 E154Y58-I150 HydrophobicContact CD2-CD1 4.04Å; Y58-I150 HydrophobicContact CD2-CG1 3.81Å; Y58-I150 HydrophobicContact CE2-CD1 3.9Å; Y58-I150 HydrophobicContact CE2-CG1 3.73Å; L124-I150 HydrophobicContact CD2-CD1 3.68Å; L124-I150 HydrophobicContact CD2-CG1 4.16Å; L124-I150 HydrophobicContact CD2-CG2 3.96Å; H129-I150 WeakPolarHBondContact CD2-CG2 3.36Å; H129-I150 VanDerWaalsContact NE2-CG2 3.33Å; H129-I150 WeakPolarHBondContact NE2-CG2 3.36Å; Y140-I150 HydrophobicContact CE1-CD1 4.29Å; K146-I150 VanDerWaalsContact O-CD1 3.3Å; K146-I150 WeakPolarHBondContact O-CD1 3.49Å; K146-I150 WeakPolarHBondContact O-CG1 3.44Å; K146-I150 PolarHBondContact O-N 3.41Å; K148-I150 PolarHBondContact O-N 3.23Å; I150-E152 VanDerWaalsContact C-N 3.33Å; I150-E152 PolarHBondContact O-N 3.33Å; I150-R153 PolarHBondContact O-N 2.89Å; I150-E154 WeakPolarHBondContact O-CG 3.13Å; I150-E154 PolarHBondContact O-N 2.98Å
151L96.8Very high88.8Confident9 Ų961 Ų615%0.04731%0.311CS..Hα-helixtrans-61.9-39.4178.6-74.7171.2000112.6T96 R130 V132 L137 K147 K148 F149 R155T96-L151 HydrophobicContact CG2-CD2 3.87Å; R130-L151 HydrophobicContact CG-CD2 4.42Å; V132-L151 HydrophobicContact CG1-CD1 4.35Å; L137-L151 HydrophobicContact CD2-CD1 3.97Å; K147-L151 HydrophobicContact CG-CD1 4.01Å; K147-L151 WeakPolarHBondContact O-CB 3.19Å; K147-L151 VanDerWaalsContact O-CG 3.29Å; K147-L151 WeakPolarHBondContact O-CG 3Å; K147-L151 PolarHBondContact O-N 3.09Å; K147-L151 VanDerWaalsContact O-N 3.09Å; K148-L151 PolarHBondContact O-N 3.47Å; F149-L151 PolarHBondContact O-N 3.26Å; L151-R155 VanDerWaalsContact O-CG 3.26Å; L151-R155 WeakPolarHBondContact O-CG 3.41Å; L151-R155 PolarHBondContact O-N 2.88Å; L151-R155 VanDerWaalsContact O-N 3.08Å
152E95.4Very high86.9Confident91 Ų9164.8 Ų64.843%0.42532%0.32SS..Hα-helixtrans-65.2-44.9176.3-74.5173.4166.400111.2K148 F149 I150 E154 R155 L156K148-E152 WeakPolarHBondContact CE-OE1 3.33Å; K148-E152 HydrophobicContact CG-CG 4.4Å; K148-E152 IonicContact NZ-OE1 3.92Å; K148-E152 WeakPolarHBondContact O-CB 3.4Å; K148-E152 WeakPolarHBondContact O-CG 3.04Å; K148-E152 PolarHBondContact O-N 3.42Å; F149-E152 PolarHBondContact O-N 2.95Å; I150-E152 VanDerWaalsContact C-N 3.33Å; I150-E152 PolarHBondContact O-N 3.33Å; E152-E154 PolarHBondContact O-N 2.95Å; E152-R155 PolarHBondContact O-N 2.98Å; E152-L156 WeakPolarHBondContact O-CG 3.34Å; E152-L156 PolarHBondContact O-N 3.09Å
153R95.2Very high84.7Confident102 Ų10270.9 Ų70.939%0.38535%0.347SS..Hα-helixtrans-59.4-46.5175.6-70.2-71.2-176.6174.92.2112.3A60 F149 I150 R155 L156 N157A60-R153 HydrophobicContact CB-CB 3.65Å; F149-R153 HydrophobicContact CD1-CG 4.42Å; F149-R153 HydrophobicContact CD2-CG 4.5Å; F149-R153 HydrophobicContact CE1-CG 4.05Å; F149-R153 HydrophobicContact CE2-CG 4.16Å; F149-R153 HydrophobicContact CZ-CG 3.92Å; F149-R153 VanDerWaalsContact O-CG 3.31Å; F149-R153 WeakPolarHBondContact O-CG 3.42Å; F149-R153 PolarHBondContact O-N 2.86Å; I150-R153 PolarHBondContact O-N 2.89Å; R153-R155 VanDerWaalsContact C-N 3.32Å; R153-R155 PolarHBondContact O-N 3.3Å; R153-L156 PolarHBondContact O-N 3.44Å; R153-N157 PolarHBondContact O-N 3.34Å
154E94.8Very high82.5Confident1 Ų175.4 Ų75.41%0.00536%0.363CS..Hα-helixtrans-61.5-40.1176.9-70.4-169.8177.300112.5A60 F93 G94 H129 R130 I150 E152 N157 M158A60-E154 HydrophobicContact CB-CG 4.14Å; F93-E154 HydrophobicContact CD1-CB 4.14Å; F93-E154 HydrophobicContact CD1-CG 4.44Å; F93-E154 HydrophobicContact CD2-CG 4.12Å; F93-E154 HydrophobicContact CE1-CB 3.82Å; F93-E154 HydrophobicContact CE1-CG 4.1Å; F93-E154 WeakPolarHBondContact CE1-O 3.29Å; F93-E154 HydrophobicContact CE2-CB 4.38Å; F93-E154 HydrophobicContact CE2-CG 3.74Å; F93-E154 HydrophobicContact CG-CG 4.48Å; F93-E154 HydrophobicContact CZ-CB 3.99Å; F93-E154 HydrophobicContact CZ-CG 3.77Å; G94-E154 PolarHBondContact N-OE2 3.03Å; G94-E154 VanDerWaalsContact N-OE2 3.15Å; H129-E154 IonicContact CD2-OE1 2.61Å; H129-E154 IonicContact CE1-OE1 2.83Å; H129-E154 IonicContact NE2-OE1 3.78Å; H129-E154 PolarHBondContact NE2-OE1 2.72Å; H129-E154 IonicContact NE2-OE2 3.6Å; R130-E154 IonicContact CZ-OE1 2.69Å; R130-E154 VanDerWaalsContact CZ-OE1 3.32Å; R130-E154 IonicContact CZ-OE2 2.77Å; R130-E154 VanDerWaalsContact NE-CD 3.31Å; R130-E154 IonicContact NE-OE1 2.74Å; R130-E154 PolarHBondContact NE-OE1 3.49Å; R130-E154 IonicContact NE-OE2 2.74Å; R130-E154 PolarHBondContact NE-OE2 2.98Å; R130-E154 VanDerWaalsContact NH2-CD 3.34Å; R130-E154 IonicContact NH2-OE1 3.2Å; R130-E154 PolarHBondContact NH2-OE1 3.01Å; R130-E154 IonicContact NH2-OE2 3.26Å; R130-E154 PolarHBondContact NH2-OE2 3.41Å; I150-E154 WeakPolarHBondContact O-CG 3.13Å; I150-E154 PolarHBondContact O-N 2.98Å; E152-E154 PolarHBondContact O-N 2.95Å; E154-N157 PolarHBondContact O-N 2.7Å; E154-M158 WeakPolarHBondContact O-CB 3.45Å; E154-M158 PolarHBondContact O-N 3.45Å
155R91.3Very high80Confident150 Ų15079 Ų7957%0.56638%0.376SS*.Hα-helixtrans-65.7-40.3177.8-74.7173.3-176.9-174.41.8112.4L151 E152 R153 M158L151-R155 VanDerWaalsContact O-CG 3.26Å; L151-R155 WeakPolarHBondContact O-CG 3.41Å; L151-R155 PolarHBondContact O-N 2.88Å; L151-R155 VanDerWaalsContact O-N 3.08Å; E152-R155 PolarHBondContact O-N 2.98Å; R153-R155 VanDerWaalsContact C-N 3.32Å; R153-R155 PolarHBondContact O-N 3.3Å; R155-M158 WeakPolarHBondContact O-CB 3.31Å
156L87.6Confident77Confident121 Ų12177.4 Ų77.463%0.63437%0.37SS*.Hα-helixtrans-66.1-44177.1-69.3170.2000111.4E152 R153 M158E152-L156 WeakPolarHBondContact O-CG 3.34Å; E152-L156 PolarHBondContact O-N 3.09Å; R153-L156 PolarHBondContact O-N 3.44Å; L156-M158 VanDerWaalsContact C-N 3.32Å; L156-M158 PolarHBondContact O-N 3.17Å
157N82.4Confident74.1Confident44 Ų4490.3 Ų90.324%0.23542%0.421CS..Hα-helixtrans-83.4-6.5-177.9-68.8-19.4000113.8A60 F93 R153 E154 V159 S160 F161A60-N157 PolarHBondContact O-ND2 3.32Å; F93-N157 HydrophobicContact CE1-CB 4.23Å; F93-N157 HydrophobicContact CZ-CB 4.37Å; R153-N157 PolarHBondContact O-N 3.34Å; E154-N157 PolarHBondContact O-N 2.7Å; N157-V159 PolarHBondContact O-N 2.86Å; N157-S160 WeakPolarHBondContact O-CB 2.87Å; N157-S160 PolarHBondContact O-N 3.23Å; N157-F161 HydrophobicContact CB-CD2 4.25Å; N157-F161 HydrophobicContact CB-CE2 4.03Å; N157-F161 VanDerWaalsContact O-CD2 3.25Å; N157-F161 WeakPolarHBondContact O-CD2 3.49Å; N157-F161 PolarHBondContact O-N 2.66Å; N157-F161 VanDerWaalsContact O-N 3.16Å
158M72.6Confident72.9Confident38 Ų3894.8 Ų94.819%0.18744%0.442CS..Hα-helixtrans-55-28.3175.7-169.5178.3167.900112.2K95 E154 R155 L156 K162K95-M158 HydrophobicContact CD-CE 4.45Å; E154-M158 WeakPolarHBondContact O-CB 3.45Å; E154-M158 PolarHBondContact O-N 3.45Å; R155-M158 WeakPolarHBondContact O-CB 3.31Å; L156-M158 VanDerWaalsContact C-N 3.32Å; L156-M158 PolarHBondContact O-N 3.17Å; M158-K162 WeakPolarHBondContact O-CG 3.44Å; M158-K162 PolarHBondContact O-N 3.23Å
159V60.4Low71.6Confident89 Ų8994.4 Ų94.454%0.53944%0.441SS..Hα-helixtrans-66.5-50.2173.5-175.20000110.4N157 F161 K162 F163N157-V159 PolarHBondContact O-N 2.86Å; V159-F161 VanDerWaalsContact C-N 3.35Å; V159-F161 PolarHBondContact O-N 3.35Å; V159-K162 PolarHBondContact O-N 3Å; V159-F163 HydrophobicContact CG1-CD2 4.14Å; V159-F163 HydrophobicContact CG1-CE2 3.77Å; V159-F163 WeakPolarHBondContact O-CD2 3.46Å
160S59.9Low70.1Confident67 Ų6796.6 Ų96.647%0.46945%0.453SS..Hα-helixtrans-60.8-38.3-179.2-50.60000113.2N157 N164N157-S160 WeakPolarHBondContact O-CB 2.87Å; N157-S160 PolarHBondContact O-N 3.23Å; S160-N164 PolarHBondContact O-N 3.17Å
161F58.8Low68.5Low45 Ų45102.3 Ų102.320%0.19748%0.479CS..Hα-helixtrans-76.3-21.6179.4-73.2-77.4000114.5A60 D63 F93 N157 V159A60-F161 WeakPolarHBondContact O-CE2 3.47Å; D63-F161 HydrophobicContact CB-CD1 4.09Å; D63-F161 HydrophobicContact CB-CE1 3.86Å; D63-F161 HydrophobicContact CB-CZ 4.36Å; F93-F161 AromaticContact CD1-CD2 4Å; F93-F161 HydrophobicContact CD1-CD2 4Å; F93-F161 HydrophobicContact CD1-CE2 4.48Å; F93-F161 AromaticContact CE1-CD2 3.5Å; F93-F161 HydrophobicContact CE1-CD2 3.5Å; F93-F161 VanDerWaalsContact CE1-CD2 3.5Å; F93-F161 AromaticContact CE1-CE2 3.68Å; F93-F161 HydrophobicContact CE1-CE2 3.68Å; F93-F161 HydrophobicContact CE2-CD2 4.47Å; F93-F161 HydrophobicContact CE2-CE2 4.05Å; F93-F161 AromaticContact CZ-CD2 3.73Å; F93-F161 HydrophobicContact CZ-CD2 3.73Å; F93-F161 AromaticContact CZ-CE2 3.39Å; F93-F161 HydrophobicContact CZ-CE2 3.39Å; F93-F161 HydrophobicContact CZ-CZ 4.24Å; N157-F161 HydrophobicContact CB-CD2 4.25Å; N157-F161 HydrophobicContact CB-CE2 4.03Å; N157-F161 VanDerWaalsContact O-CD2 3.25Å; N157-F161 WeakPolarHBondContact O-CD2 3.49Å; N157-F161 PolarHBondContact O-N 2.66Å; N157-F161 VanDerWaalsContact O-N 3.16Å; V159-F161 VanDerWaalsContact C-N 3.35Å; V159-F161 PolarHBondContact O-N 3.35Å
162K55.3Low66.8Low141 Ų141108.1 Ų108.161%0.61351%0.506SS*.Hα-helixtrans-72.8-34.8174.1-83-175.5171.9-173.60112.3M158 V159M158-K162 WeakPolarHBondContact O-CG 3.44Å; M158-K162 PolarHBondContact O-N 3.23Å; V159-K162 PolarHBondContact O-N 3Å
163F50.1Low64.9Low154 Ų154109.3 Ų109.368%0.67551%0.512SS*.Hα-helixtrans-78.3-27.4-179.6-72.3-73.6000113.3V159 K165V159-F163 HydrophobicContact CG1-CD2 4.14Å; V159-F163 HydrophobicContact CG1-CE2 3.77Å; V159-F163 WeakPolarHBondContact O-CD2 3.46Å; F163-K165 VanDerWaalsContact C-N 3.28Å; F163-K165 PolarHBondContact O-N 3.3Å
164N49.3Very low62.7Low129 Ų129109.8 Ų109.869%0.6952%0.521SS*.THydrogen-bonded Turntrans-81.13.3176.4-82.7-21.8000115.2S160S160-N164 PolarHBondContact O-N 3.17Å
165K45.3Very low60.2Low160 Ų160118.2 Ų118.270%0.69656%0.56SS**THydrogen-bonded Turntrans-99.313.4172.7-82.2-170.6174.5-176.90114F163F163-K165 VanDerWaalsContact C-N 3.28Å; F163-K165 PolarHBondContact O-N 3.3Å
166V34.7Very low57.6Low104 Ų104115.5 Ų115.563%0.6356%0.56SS**  trans-104.474.6175.1-170.20000109.2
167Y35.4Very low54.9Low294 Ų294115 Ų115100%1.15355%0.553SS**  trans-151.40154.6-71.2-70.3000108.7

Retrieved 167 of 167 residues in 946.1 ms (Link to these results)

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