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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 P44687, Species HAEIN (Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd)), Gene ogt, Length 179 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
1M58Low90.8Very high218 Ų21863.1 Ų63.1100%1.07434%0.336SS*.  0125.30-82.4-176.2-85.900107.1
2T73.1Confident91.3Very high102 Ų10264.5 Ų64.563%0.62635%0.351SS*.PPolyproline II helixtrans-65.2136.4173.6-47.70000108.5L4 D21T2-L4 PolarHBondContact O-N 3.01Å; T2-D21 HydrophobicContact CG2-CB 4.12Å
3A88Confident91.8Very high33 Ų3361.1 Ų61.127%0.27333%0.333SS..PPolyproline II helixtrans-59.2131.7174.100000109.1Y5A3-Y5 HydrophobicContact CB-CE2 4.02Å
4L94.8Very high92.1Very high46 Ų4658.4 Ų58.424%0.24133%0.327CS..PPolyproline II helixtrans-96.3129.1171.2-80.5174.8000108.8T2 S20 W41 H42T2-L4 PolarHBondContact O-N 3.01Å; L4-S20 WeakPolarHBondContact CA-O 3.13Å; L4-S20 WeakPolarHBondContact CD2-O 3.49Å; L4-W41 HydrophobicContact CB-CG 4.16Å; L4-W41 CarbonylContact O-C 3.59Å; L4-W41 WeakPolarHBondContact O-CA 3.37Å; L4-H42 PolarHBondContact O-N 3.13Å
5Y97.5Very high92.4Very high68 Ų6862 Ų6227%0.26733%0.333SS..EExtended strand (participates in β ladder)trans-104.7151.9174.9-56.5-86.5000109.8A3 L19 S20 H42 Q44 L47A3-Y5 HydrophobicContact CB-CE2 4.02Å; Y5-L19 WeakPolarHBondContact O-CA 3.32Å; Y5-S20 PolarHBondContact N-O 2.98Å; Y5-S20 PolarHBondContact O-N 2.69Å; Y5-H42 CarbonylContact C-O 3.56Å; Y5-H42 WeakPolarHBondContact CA-O 3.26Å; Y5-H42 HydrophobicContact CD1-CB 3.86Å; Y5-H42 HydrophobicContact CE1-CB 4.14Å; Y5-Q44 HydrophobicContact CD1-CB 3.86Å; Y5-Q44 HydrophobicContact CD1-CG 4.46Å; Y5-L47 VanDerWaalsContact CB-CD1 3.43Å; Y5-L47 HydrophobicContact CD1-CD1 4.27Å; Y5-L47 HydrophobicContact CD2-CD1 3.87Å; Y5-L47 HydrophobicContact CG-CD1 3.6Å
6Y97.9Very high92.7Very high36 Ų3658.1 Ų58.114%0.14131%0.313CS..EExtended strand (participates in β ladder)trans-141.5154.6174.777.9-84.5000113.6Y8 L17 I18 L19 W41 H42 K43 Q44Y6-Y8 HydrophobicContact CD2-CE2 4.11Å; Y6-Y8 HydrophobicContact CE2-CD2 4.33Å; Y6-Y8 AromaticContact CE2-CE2 3.58Å; Y6-Y8 HydrophobicContact CE2-CE2 3.58Å; Y6-Y8 AromaticContact CE2-CZ 3.94Å; Y6-L17 HydrophobicContact CD2-CD1 3.65Å; Y6-L17 HydrophobicContact CG-CD1 4.16Å; Y6-I18 VanDerWaalsContact CA-O 3.27Å; Y6-I18 WeakPolarHBondContact CA-O 3.21Å; Y6-L19 VanDerWaalsContact CB-CD2 3.41Å; Y6-W41 HydrophobicContact CD1-CB 3.78Å; Y6-W41 HydrophobicContact CE1-CB 4.16Å; Y6-H42 PolarHBondContact N-O 2.92Å; Y6-K43 HydrophobicContact CD1-CB 4.27Å; Y6-K43 HydrophobicContact CD2-CG 4.28Å; Y6-K43 HydrophobicContact CE1-CB 3.65Å; Y6-K43 HydrophobicContact CE1-CG 4.27Å; Y6-K43 VanDerWaalsContact CE1-N 3.28Å; Y6-K43 HydrophobicContact CE2-CB 4.06Å; Y6-K43 HydrophobicContact CE2-CD 4.25Å; Y6-K43 HydrophobicContact CE2-CG 3.78Å; Y6-K43 WeakPolarHBondContact O-CA 3.42Å; Y6-Q44 PolarHBondContact O-N 3.21Å
7T98.1Very high93Very high0 Ų054.8 Ų54.80%030%0.295CS..EExtended strand (participates in β ladder)trans-138.3161.9169.2-178.10000108.7I18 D45 F50 R54T7-I18 HydrophobicContact CG2-CB 3.86Å; T7-I18 HydrophobicContact CG2-CD1 4.07Å; T7-I18 HydrophobicContact CG2-CG1 4.46Å; T7-I18 HydrophobicContact CG2-CG2 4.49Å; T7-I18 PolarHBondContact N-O 3.2Å; T7-I18 VanDerWaalsContact N-O 3.1Å; T7-I18 PolarHBondContact O-N 2.85Å; T7-D45 PolarHBondContact OG1-OD1 2.64Å; T7-D45 VanDerWaalsContact OG1-OD1 3.06Å; T7-F50 HydrophobicContact CG2-CB 3.87Å; T7-F50 HydrophobicContact CG2-CD1 3.72Å; T7-F50 HydrophobicContact CG2-CD2 3.52Å; T7-F50 HydrophobicContact CG2-CE1 4.08Å; T7-F50 HydrophobicContact CG2-CE2 3.92Å; T7-F50 HydrophobicContact CG2-CG 3.43Å; T7-F50 VanDerWaalsContact CG2-CG 3.43Å; T7-F50 HydrophobicContact CG2-CZ 4.18Å; T7-R54 PolarHBondContact OG1-NH2 2.8Å
8Y98.1Very high93.3Very high47 Ų4751.7 Ų51.718%0.18428%0.278CS..EExtended strand (participates in β ladder)trans-104.5152.8165.2-64-75.9000110.9Y6 R15 L16 L17 P37Y6-Y8 HydrophobicContact CD2-CE2 4.11Å; Y6-Y8 HydrophobicContact CE2-CD2 4.33Å; Y6-Y8 AromaticContact CE2-CE2 3.58Å; Y6-Y8 HydrophobicContact CE2-CE2 3.58Å; Y6-Y8 AromaticContact CE2-CZ 3.94Å; Y8-R15 HydrophobicContact CD1-CG 3.9Å; Y8-R15 HydrophobicContact CG-CG 4.21Å; Y8-L16 CarbonylContact C-O 3.1Å; Y8-L16 VanDerWaalsContact CA-O 3.29Å; Y8-L16 WeakPolarHBondContact CA-O 2.92Å; Y8-L17 HydrophobicContact CD1-CB 4.26Å; Y8-L17 HydrophobicContact CD1-CD1 4.05Å; Y8-L17 HydrophobicContact CE1-CB 4.12Å; Y8-L17 HydrophobicContact CE1-CD1 3.62Å; Y8-L17 HydrophobicContact CE1-CG 4.42Å; Y8-P37 VanDerWaalsContact OH-CG 3.25Å; Y8-P37 WeakPolarHBondContact OH-CG 3.27Å
9Y98.2Very high93.5Very high23 Ų2349 Ų499%0.0926%0.264CS..EExtended strand (participates in β ladder)trans-130.5119.5170.7-179.6-94.1000110S11 L16 R54 F57 E58 F61Y9-S11 PolarHBondContact O-N 2.84Å; Y9-L16 HydrophobicContact CD1-CD1 4.26Å; Y9-L16 PolarHBondContact N-O 3.08Å; Y9-L16 PolarHBondContact O-N 3.36Å; Y9-R54 HydrophobicContact CD2-CG 4.04Å; Y9-R54 HydrophobicContact CE2-CB 4.49Å; Y9-R54 HydrophobicContact CE2-CG 4.47Å; Y9-F57 HydrophobicContact CD1-CB 4.32Å; Y9-F57 AromaticContact CD1-CD2 3.78Å; Y9-F57 HydrophobicContact CD1-CD2 3.78Å; Y9-F57 HydrophobicContact CD2-CD2 4.49Å; Y9-F57 HydrophobicContact CE1-CB 3.71Å; Y9-F57 HydrophobicContact CE1-CD2 4.03Å; Y9-F57 HydrophobicContact CE1-CG 4.31Å; Y9-F57 HydrophobicContact CE2-CB 4.01Å; Y9-F57 HydrophobicContact CG-CD2 4.03Å; Y9-E58 PolarHBondContact OH-N 3.39Å; Y9-F61 HydrophobicContact CD1-CE2 4.32Å; Y9-F61 AromaticContact CE1-CD2 3.7Å; Y9-F61 HydrophobicContact CE1-CD2 3.7Å; Y9-F61 AromaticContact CE1-CE2 3.66Å; Y9-F61 HydrophobicContact CE1-CE2 3.66Å
10P97.6Very high93.7Very high102 Ų10246.6 Ų46.666%0.66225%0.25SS*.EExtended strand (participates in β ladder)trans-71.5125173.430.1-31.9000109.5
11S97.7Very high93.9Very high19 Ų1945.4 Ų45.413%0.13324%0.244CC..EExtended strand (participates in β ladder)trans-134.9163.5179.980.80000111.7Y9 V13 G14Y9-S11 PolarHBondContact O-N 2.84Å; S11-V13 PolarHBondContact O-N 2.9Å; S11-V13 VanDerWaalsContact O-N 3.08Å; S11-V13 WeakPolarHBondContact OG-CG2 3.42Å; S11-V13 PolarHBondContact OG-N 3.42Å; S11-G14 PolarHBondContact N-O 3.16Å; S11-G14 PolarHBondContact O-N 3.01Å; S11-G14 VanDerWaalsContact O-N 3.11Å; S11-G14 PolarHBondContact OG-O 2.71Å
12P97.4Very high95.7Very high80 Ų8036.2 Ų36.252%0.51921%0.205SC..THydrogen-bonded Turntrans-58.5-17.5172.1-26.236.1000114.7F61 F152P12-F61 HydrophobicContact CG-CB 4.38Å; P12-F61 HydrophobicContact CG-CD1 4.05Å; P12-F61 HydrophobicContact CG-CG 4.33Å; P12-F152 HydrophobicContact CB-CD1 4.46Å; P12-F152 HydrophobicContact CB-CD2 4.35Å; P12-F152 HydrophobicContact CB-CE1 3.73Å; P12-F152 HydrophobicContact CB-CE2 3.58Å; P12-F152 HydrophobicContact CB-CZ 3.24Å; P12-F152 HydrophobicContact CG-CE1 4.2Å; P12-F152 HydrophobicContact CG-CE2 4.43Å; P12-F152 HydrophobicContact CG-CZ 3.72Å
13V96.6Very high96.8Very high20 Ų2038.8 Ų38.812%0.12121%0.21CC..THydrogen-bonded Turntrans-103.925.2179.2-65.80000112.6S11 L16 F30 F61 I126 A149 F152 L153S11-V13 PolarHBondContact O-N 2.9Å; S11-V13 VanDerWaalsContact O-N 3.08Å; S11-V13 WeakPolarHBondContact OG-CG2 3.42Å; S11-V13 PolarHBondContact OG-N 3.42Å; V13-L16 HydrophobicContact CG2-CD2 4.38Å; V13-F30 HydrophobicContact CB-CE1 4.18Å; V13-F30 HydrophobicContact CG2-CD1 4.27Å; V13-F30 HydrophobicContact CG2-CE1 3.76Å; V13-F61 HydrophobicContact CG2-CE1 4.07Å; V13-F61 HydrophobicContact CG2-CZ 4.01Å; V13-I126 HydrophobicContact CG2-CD1 4.41Å; V13-A149 HydrophobicContact CB-CB 4Å; V13-A149 HydrophobicContact CG1-CB 4.08Å; V13-F152 HydrophobicContact CG1-CB 3.79Å; V13-F152 HydrophobicContact CG1-CD1 3.33Å; V13-F152 HydrophobicContact CG1-CE1 4.13Å; V13-F152 HydrophobicContact CG1-CG 3.66Å; V13-L153 HydrophobicContact CG1-CG 4.48Å
14G96Very high97.3Very high24 Ų2438.1 Ų38.125%0.24720%0.204CC..EExtended strand (participates in β ladder)trans93.9-179.1-177.900000113S11 L16S11-G14 PolarHBondContact N-O 3.16Å; S11-G14 PolarHBondContact O-N 3.01Å; S11-G14 VanDerWaalsContact O-N 3.11Å; S11-G14 PolarHBondContact OG-O 2.71Å; G14-L16 PolarHBondContact O-N 2.64Å
15R96.7Very high97.5Very high112 Ų11236 Ų3642%0.42319%0.192SC..EExtended strand (participates in β ladder)trans-78.4111.6179.9-177.2173.657156.61.4110.4Y8 E31 Q34Y8-R15 HydrophobicContact CD1-CG 3.9Å; Y8-R15 HydrophobicContact CG-CG 4.21Å; R15-E31 PolarHBondContact N-OE2 3.01Å; R15-E31 IonicContact NE-OE1 3.66Å; R15-Q34 PolarHBondContact O-NE2 3.15Å
16L97.8Very high97.5Very high0 Ų033.1 Ų33.10%018%0.182CC..EExtended strand (participates in β ladder)trans-79.2137.1177.3-59.3176.8000110.7Y8 Y9 V13 G14 I28 F30 F57 F61 I126Y8-L16 CarbonylContact C-O 3.1Å; Y8-L16 VanDerWaalsContact CA-O 3.29Å; Y8-L16 WeakPolarHBondContact CA-O 2.92Å; Y9-L16 HydrophobicContact CD1-CD1 4.26Å; Y9-L16 PolarHBondContact N-O 3.08Å; Y9-L16 PolarHBondContact O-N 3.36Å; V13-L16 HydrophobicContact CG2-CD2 4.38Å; G14-L16 PolarHBondContact O-N 2.64Å; L16-I28 HydrophobicContact CD1-CG2 4.47Å; L16-F30 HydrophobicContact CD2-CD1 3.68Å; L16-F30 HydrophobicContact CD2-CE1 3.98Å; L16-F30 HydrophobicContact CD2-CG 4.28Å; L16-F57 HydrophobicContact CD1-CD2 4.21Å; L16-F57 HydrophobicContact CD1-CE2 3.7Å; L16-F57 HydrophobicContact CD1-CZ 4.28Å; L16-F61 HydrophobicContact CD1-CE2 4.32Å; L16-F61 HydrophobicContact CD1-CZ 4.25Å; L16-I126 HydrophobicContact CD1-CD1 3.81Å; L16-I126 HydrophobicContact CD2-CD1 4.47Å
17L97.5Very high97.4Very high1 Ų133 Ų331%0.00518%0.183CC..EExtended strand (participates in β ladder)trans-97.9126.1168173.269.4000108.4Y6 Y8 L19 I28 D29 Q34 W41 Y177Y6-L17 HydrophobicContact CD2-CD1 3.65Å; Y6-L17 HydrophobicContact CG-CD1 4.16Å; Y8-L17 HydrophobicContact CD1-CB 4.26Å; Y8-L17 HydrophobicContact CD1-CD1 4.05Å; Y8-L17 HydrophobicContact CE1-CB 4.12Å; Y8-L17 HydrophobicContact CE1-CD1 3.62Å; Y8-L17 HydrophobicContact CE1-CG 4.42Å; L17-L19 HydrophobicContact CD1-CD2 4.07Å; L17-L19 HydrophobicContact CD2-CD2 4.13Å; L17-L19 HydrophobicContact CG-CD2 4.01Å; L17-L19 HydrophobicContact CG-CG 4.45Å; L17-I28 CarbonylContact O-C 3.55Å; L17-I28 WeakPolarHBondContact O-CA 3.49Å; L17-D29 HydrophobicContact CB-CB 4.38Å; L17-D29 PolarHBondContact N-O 3.3Å; L17-D29 PolarHBondContact O-N 2.9Å; L17-Q34 HydrophobicContact CB-CG 3.98Å; L17-Q34 HydrophobicContact CD2-CG 4.25Å; L17-W41 HydrophobicContact CD2-CZ3 4.2Å; L17-Y177 HydrophobicContact CD2-CE1 4.01Å; L17-Y177 VanDerWaalsContact CD2-OH 3.24Å; L17-Y177 WeakPolarHBondContact CD2-OH 3.42Å
18I98.3Very high97.4Very high0 Ų033 Ų330%018%0.183CC..EExtended strand (participates in β ladder)trans-115.7125.5180-54.6163000107.8Y6 T7 I25 I28 F50 V53 F57Y6-I18 VanDerWaalsContact CA-O 3.27Å; Y6-I18 WeakPolarHBondContact CA-O 3.21Å; T7-I18 HydrophobicContact CG2-CB 3.86Å; T7-I18 HydrophobicContact CG2-CD1 4.07Å; T7-I18 HydrophobicContact CG2-CG1 4.46Å; T7-I18 HydrophobicContact CG2-CG2 4.49Å; T7-I18 PolarHBondContact N-O 3.2Å; T7-I18 VanDerWaalsContact N-O 3.1Å; T7-I18 PolarHBondContact O-N 2.85Å; I18-I25 HydrophobicContact CG2-CD1 3.81Å; I18-I25 HydrophobicContact CG2-CG2 4.24Å; I18-I28 HydrophobicContact CG1-CG1 4.32Å; I18-I28 HydrophobicContact CG2-CG1 4.2Å; I18-F50 HydrophobicContact CB-CE1 4.38Å; I18-F50 HydrophobicContact CG2-CD1 3.81Å; I18-F50 HydrophobicContact CG2-CE1 3.74Å; I18-V53 HydrophobicContact CD1-CB 4.49Å; I18-V53 HydrophobicContact CD1-CG1 3.7Å; I18-F57 HydrophobicContact CD1-CD2 4.44Å; I18-F57 HydrophobicContact CD1-CE2 4.1Å
19L97.7Very high97.3Very high0 Ų031 Ų310%018%0.175CC..EExtended strand (participates in β ladder)trans-110.5144.3178-54.7-176.4000111.3Y5 Y6 L17 T26 H27 W41 K176Y5-L19 WeakPolarHBondContact O-CA 3.32Å; Y6-L19 VanDerWaalsContact CB-CD2 3.41Å; L17-L19 HydrophobicContact CD1-CD2 4.07Å; L17-L19 HydrophobicContact CD2-CD2 4.13Å; L17-L19 HydrophobicContact CG-CD2 4.01Å; L17-L19 HydrophobicContact CG-CG 4.45Å; L19-T26 PolarHBondContact O-N 3Å; L19-T26 PolarHBondContact O-OG1 2.72Å; L19-H27 HydrophobicContact CB-CB 3.98Å; L19-H27 HydrophobicContact CD1-CB 3.93Å; L19-H27 HydrophobicContact CG-CB 4.05Å; L19-H27 PolarHBondContact N-O 2.91Å; L19-H27 PolarHBondContact O-N 3.25Å; L19-W41 HydrophobicContact CD1-CH2 3.89Å; L19-W41 HydrophobicContact CD1-CZ2 4.03Å; L19-W41 HydrophobicContact CD1-CZ3 4.24Å; L19-W41 HydrophobicContact CD2-CD2 4.45Å; L19-W41 HydrophobicContact CD2-CE3 4.01Å; L19-W41 HydrophobicContact CD2-CZ3 4.06Å; L19-K176 HydrophobicContact CD1-CD 4.14Å
20S98Very high97.2Very high0 Ų030 Ų300%017%0.171CC..EExtended strand (participates in β ladder)trans-141.9151.6176.81780000112.1L4 Y5 G22 S24 V49L4-S20 WeakPolarHBondContact CA-O 3.13Å; L4-S20 WeakPolarHBondContact CD2-O 3.49Å; Y5-S20 PolarHBondContact N-O 2.98Å; Y5-S20 PolarHBondContact O-N 2.69Å; S20-G22 PolarHBondContact OG-N 2.93Å; S20-S24 WeakPolarHBondContact CA-O 3.2Å; S20-S24 VanDerWaalsContact CB-O 3.26Å; S20-S24 WeakPolarHBondContact CB-O 3.48Å; S20-S24 PolarHBondContact OG-O 3.23Å; S20-V49 WeakPolarHBondContact OG-CG1 3.45Å
21D96.6Very high96.9Very high23 Ų2329.6 Ų29.612%0.12316%0.16CC..SBendtrans-83.98.5167.971-11.4000113.4T2 E23 S24 T26 K74T2-D21 HydrophobicContact CG2-CB 4.12Å; D21-E23 PolarHBondContact OD1-N 2.84Å; D21-S24 PolarHBondContact N-O 3.15Å; D21-S24 PolarHBondContact OD1-N 2.97Å; D21-T26 HydrophobicContact CB-CG2 4.21Å; D21-K74 VanDerWaalsContact OD2-CD 3.26Å; D21-K74 WeakPolarHBondContact OD2-CD 3.36Å; D21-K74 IonicContact OD2-NZ 2.8Å; D21-K74 PolarHBondContact OD2-NZ 2.92Å
22G96.4Very high96.5Very high24 Ų2435.1 Ų35.125%0.24718%0.182CC..SBendtrans105.7-28.4-177.600000113S20S20-G22 PolarHBondContact OG-N 2.93Å
23E96.6Very high96.1Very high156 Ų15632 Ų3273%0.72916%0.16SC*.SBendtrans-118.3-39.1-177.4-65.7-177.4174.900112.5D21 V49 P72D21-E23 PolarHBondContact OD1-N 2.84Å; E23-V49 WeakPolarHBondContact O-CG2 3.11Å; E23-P72 WeakPolarHBondContact O-CG 3.45Å
24S98Very high95.8Very high20 Ų2032.6 Ų32.614%0.1416%0.162CC..SBendtrans-123.4151.6-175.3-60.70000111.8S20 D21 P72S20-S24 WeakPolarHBondContact CA-O 3.2Å; S20-S24 VanDerWaalsContact CB-O 3.26Å; S20-S24 WeakPolarHBondContact CB-O 3.48Å; S20-S24 PolarHBondContact OG-O 3.23Å; D21-S24 PolarHBondContact N-O 3.15Å; D21-S24 PolarHBondContact OD1-N 2.97Å; S24-P72 CarbonylContact C-O 3.54Å; S24-P72 WeakPolarHBondContact CA-O 3.26Å
25I98.4Very high95.4Very high0 Ų035.6 Ų35.60%017%0.166CC..EExtended strand (participates in β ladder)trans-75.2129.7170.8-56.2-53.8000109.1I18 I28 V49 F50 V53 I71 P72 L73 K74 I124I18-I25 HydrophobicContact CG2-CD1 3.81Å; I18-I25 HydrophobicContact CG2-CG2 4.24Å; I25-I28 HydrophobicContact CG2-CD1 4.19Å; I25-I28 HydrophobicContact CG2-CG1 3.9Å; I25-V49 HydrophobicContact CD1-CG1 4.19Å; I25-V49 HydrophobicContact CD1-CG2 3.67Å; I25-V49 HydrophobicContact CG1-CG2 3.95Å; I25-F50 HydrophobicContact CD1-CD1 3.85Å; I25-F50 HydrophobicContact CD1-CE1 3.96Å; I25-V53 HydrophobicContact CD1-CG2 3.69Å; I25-V53 HydrophobicContact CG1-CG2 3.66Å; I25-I71 HydrophobicContact CG1-CG2 3.77Å; I25-P72 PolarHBondContact N-O 2.96Å; I25-L73 HydrophobicContact CB-CD2 4.03Å; I25-L73 HydrophobicContact CG1-CD2 4.5Å; I25-K74 PolarHBondContact O-N 2.97Å; I25-I124 HydrophobicContact CG2-CD1 4.44Å; I25-I124 HydrophobicContact CG2-CG2 3.96Å; I25-I124 VanDerWaalsContact O-CD1 3.27Å; I25-I124 WeakPolarHBondContact O-CD1 3.44Å
26T97.2Very high95Very high8 Ų834.1 Ų34.15%0.04918%0.178CC..EExtended strand (participates in β ladder)trans-105.4-34.117861.30000111.6L19 D21 I124L19-T26 PolarHBondContact O-N 3Å; L19-T26 PolarHBondContact O-OG1 2.72Å; D21-T26 HydrophobicContact CB-CG2 4.21Å; T26-I124 VanDerWaalsContact O-CG1 3.26Å; T26-I124 WeakPolarHBondContact O-CG1 3.4Å
27H97.4Very high94.5Very high35 Ų3536.2 Ų36.216%0.16219%0.191CC..EExtended strand (participates in β ladder)trans-147.3151-179.9-55.878.5000113.3L19 P123 K176L19-H27 HydrophobicContact CB-CB 3.98Å; L19-H27 HydrophobicContact CD1-CB 3.93Å; L19-H27 HydrophobicContact CG-CB 4.05Å; L19-H27 PolarHBondContact N-O 2.91Å; L19-H27 PolarHBondContact O-N 3.25Å; H27-P123 CarbonylContact C-O 3.57Å; H27-P123 WeakPolarHBondContact CA-O 3.04Å; H27-P123 WeakPolarHBondContact CD2-CB 3.41Å; H27-K176 PolarHBondContact CD2-NZ 2.88Å
28I97.6Very high94Very high0 Ų036.8 Ų36.80%020%0.195CC..EExtended strand (participates in β ladder)trans-137.1111.3165-60-174.3000107.8L16 L17 I18 I25 V53 F57 P123 I124 S125 I127L16-I28 HydrophobicContact CD1-CG2 4.47Å; L17-I28 CarbonylContact O-C 3.55Å; L17-I28 WeakPolarHBondContact O-CA 3.49Å; I18-I28 HydrophobicContact CG1-CG1 4.32Å; I18-I28 HydrophobicContact CG2-CG1 4.2Å; I25-I28 HydrophobicContact CG2-CD1 4.19Å; I25-I28 HydrophobicContact CG2-CG1 3.9Å; I28-V53 HydrophobicContact CD1-CG1 4.46Å; I28-F57 HydrophobicContact CD1-CE2 4.17Å; I28-F57 HydrophobicContact CD1-CZ 3.64Å; I28-F57 HydrophobicContact CG2-CZ 4.37Å; I28-P123 PolarHBondContact N-O 3.15Å; I28-I124 HydrophobicContact CB-CG2 4.47Å; I28-I124 HydrophobicContact CD1-CG2 3.92Å; I28-I124 HydrophobicContact CG1-CG2 3.91Å; I28-S125 VanDerWaalsContact O-CB 3.31Å; I28-S125 WeakPolarHBondContact O-CB 3.49Å; I28-S125 PolarHBondContact O-N 3.23Å; I28-S125 PolarHBondContact O-OG 2.99Å; I28-I127 HydrophobicContact CD1-CD1 3.41Å; I28-I127 VanDerWaalsContact CD1-CD1 3.41Å; I28-I127 HydrophobicContact CD1-CG1 3.86Å
29D95.9Very high93.6Very high4 Ų443 Ų432%0.02124%0.235CC..EExtended strand (participates in β ladder)trans-110.5134.3-174.2-56.8-42.6000111L17 E33 Q34 K176 Y177L17-D29 HydrophobicContact CB-CB 4.38Å; L17-D29 PolarHBondContact N-O 3.3Å; L17-D29 PolarHBondContact O-N 2.9Å; D29-E33 HydrophobicContact CB-CB 4.46Å; D29-Q34 HydrophobicContact CB-CG 4.26Å; D29-Q34 PolarHBondContact O-NE2 3.34Å; D29-Q34 VanDerWaalsContact O-NE2 3.12Å; D29-K176 IonicContact OD1-NZ 2.76Å; D29-K176 PolarHBondContact OD1-NZ 2.99Å; D29-K176 WeakPolarHBondContact OD2-CE 3.42Å; D29-K176 IonicContact OD2-NZ 3.78Å; D29-K176 PolarHBondContact OD2-NZ 3.43Å; D29-Y177 PolarHBondContact OD2-OH 3.42Å
30F95.2Very high93.3Very high2 Ų248.1 Ų48.11%0.00926%0.257CS..  trans-70.2156.9170.8-70.4-84000111.3V13 L16 K32 E33 Q34 S125 I126 F143 G145 A149 L153V13-F30 HydrophobicContact CB-CE1 4.18Å; V13-F30 HydrophobicContact CG2-CD1 4.27Å; V13-F30 HydrophobicContact CG2-CE1 3.76Å; L16-F30 HydrophobicContact CD2-CD1 3.68Å; L16-F30 HydrophobicContact CD2-CE1 3.98Å; L16-F30 HydrophobicContact CD2-CG 4.28Å; F30-K32 PolarHBondContact O-N 2.97Å; F30-K32 VanDerWaalsContact O-N 3.17Å; F30-E33 WeakPolarHBondContact CD2-OE2 3.4Å; F30-E33 PolarHBondContact N-OE2 3.1Å; F30-E33 WeakPolarHBondContact O-CA 3.18Å; F30-E33 WeakPolarHBondContact O-CB 3.49Å; F30-E33 PolarHBondContact O-N 3Å; F30-Q34 WeakPolarHBondContact O-CG 3.39Å; F30-Q34 PolarHBondContact O-N 3.15Å; F30-Q34 PolarHBondContact O-NE2 3.38Å; F30-S125 VanDerWaalsContact CE2-CB 3.48Å; F30-I126 HydrophobicContact CE1-CD1 4.2Å; F30-I126 HydrophobicContact CZ-CD1 4.11Å; F30-I126 HydrophobicContact CZ-CG1 3.94Å; F30-F143 HydrophobicContact CD2-CE1 4.31Å; F30-F143 HydrophobicContact CE1-CE1 4.13Å; F30-F143 HydrophobicContact CE2-CD1 4.39Å; F30-F143 AromaticContact CE2-CE1 3.43Å; F30-F143 HydrophobicContact CE2-CE1 3.43Å; F30-F143 VanDerWaalsContact CE2-CE1 3.43Å; F30-F143 HydrophobicContact CE2-CE2 4.47Å; F30-F143 AromaticContact CE2-CZ 3.48Å; F30-F143 HydrophobicContact CE2-CZ 3.48Å; F30-F143 VanDerWaalsContact CE2-CZ 3.48Å; F30-F143 AromaticContact CZ-CE1 3.34Å; F30-F143 HydrophobicContact CZ-CE1 3.34Å; F30-F143 AromaticContact CZ-CZ 3.5Å; F30-F143 HydrophobicContact CZ-CZ 3.5Å; F30-F143 VanDerWaalsContact CZ-CZ 3.5Å; F30-G145 VanDerWaalsContact CB-CA 3.48Å; F30-G145 VanDerWaalsContact CD2-N 3.26Å; F30-A149 HydrophobicContact CD1-CB 4.25Å; F30-A149 HydrophobicContact CE1-CB 4.01Å; F30-L153 HydrophobicContact CZ-CD1 4.07Å
31E92.6Very high93.1Very high93 Ų9349 Ų4944%0.43526%0.261SS..G310 helixtrans-55.5-37.2-178.9-171.9155.3-140.700113.3R15 E33 Q34R15-E31 PolarHBondContact N-OE2 3.01Å; R15-E31 IonicContact NE-OE1 3.66Å; E31-E33 PolarHBondContact O-N 3.43Å; E31-Q34 PolarHBondContact O-N 3.41Å
32K88.4Confident93.1Very high136 Ų13652.8 Ų52.859%0.59128%0.277SS*.G310 helixtrans-68.3-15.6176.9-67.4178.6-177.6169.20114F30 E148F30-K32 PolarHBondContact O-N 2.97Å; F30-K32 VanDerWaalsContact O-N 3.17Å; K32-E148 IonicContact NZ-OE2 3.64Å; K32-E148 PolarHBondContact NZ-OE2 2.94Å
33E88.6Confident93.1Very high14 Ų1457 Ų577%0.06529%0.289CS..G310 helixtrans-99.5-7.4179.5-71.1-178.1122.600112.6D29 F30 E31 G144 R172 F174D29-E33 HydrophobicContact CB-CB 4.46Å; F30-E33 WeakPolarHBondContact CD2-OE2 3.4Å; F30-E33 PolarHBondContact N-OE2 3.1Å; F30-E33 WeakPolarHBondContact O-CA 3.18Å; F30-E33 WeakPolarHBondContact O-CB 3.49Å; F30-E33 PolarHBondContact O-N 3Å; E31-E33 PolarHBondContact O-N 3.43Å; E33-G144 VanDerWaalsContact CD-CA 3.42Å; E33-G144 WeakPolarHBondContact CG-O 3.37Å; E33-G144 WeakPolarHBondContact OE1-CA 3.27Å; E33-R172 IonicContact OE1-NH1 2.72Å; E33-F174 HydrophobicContact CB-CE2 3.69Å; E33-F174 HydrophobicContact CB-CZ 4.32Å; E33-F174 HydrophobicContact CG-CE2 4Å; E33-F174 HydrophobicContact CG-CZ 4.3Å; E33-F174 WeakPolarHBondContact O-CD2 3.42Å
34Q90.4Very high93.1Very high33 Ų3353.5 Ų53.515%0.15427%0.272CS..  trans-82141.3-174.5-70.3165.434.200112.2R15 L17 D29 F30 E31R15-Q34 PolarHBondContact O-NE2 3.15Å; L17-Q34 HydrophobicContact CB-CG 3.98Å; L17-Q34 HydrophobicContact CD2-CG 4.25Å; D29-Q34 HydrophobicContact CB-CG 4.26Å; D29-Q34 PolarHBondContact O-NE2 3.34Å; D29-Q34 VanDerWaalsContact O-NE2 3.12Å; F30-Q34 WeakPolarHBondContact O-CG 3.39Å; F30-Q34 PolarHBondContact O-N 3.15Å; F30-Q34 PolarHBondContact O-NE2 3.38Å; E31-Q34 PolarHBondContact O-N 3.41Å
35Y88.4Confident93Very high87 Ų8755 Ų5534%0.34128%0.279SS..  trans-114.9178.7163.7-63.1-89000109.2R172 F174 Y177Y35-R172 VanDerWaalsContact CE2-O 3.26Å; Y35-R172 WeakPolarHBondContact CE2-O 3.28Å; Y35-R172 PolarHBondContact OH-O 3.44Å; Y35-F174 HydrophobicContact CE2-CD2 4.22Å; Y35-Y177 AromaticContact CD2-CD2 3.92Å; Y35-Y177 HydrophobicContact CD2-CD2 3.92Å; Y35-Y177 HydrophobicContact CD2-CE2 4.15Å; Y35-Y177 HydrophobicContact CD2-CG 4.19Å; Y35-Y177 HydrophobicContact CG-CG 4.44Å; Y35-Y177 WeakPolarHBondContact O-CE1 3.39Å
36A87.5Confident92.9Very high81 Ų8162.5 Ų62.567%0.66931%0.314SS*.SBendtrans-52.6128.5171.900000109.8N38 Y177A36-N38 PolarHBondContact O-N 2.85Å; A36-Y177 WeakPolarHBondContact O-CD1 3.49Å
37P87.1Confident92.9Very high43 Ų4363.3 Ų63.328%0.27932%0.318SS..PPolyproline II helixtrans-53.7139178.4-27.835.3000111.2Y8 W41Y8-P37 VanDerWaalsContact OH-CG 3.25Å; Y8-P37 WeakPolarHBondContact OH-CG 3.27Å; P37-W41 HydrophobicContact CB-CE3 4.03Å; P37-W41 HydrophobicContact CB-CZ3 4.35Å
38N87.8Confident92.9Very high13 Ų1366.2 Ų66.27%0.0734%0.34CS..PPolyproline II helixtrans-61130.8176.5-171-42.1000109.2A36 K40 W41 K176 E179A36-N38 PolarHBondContact O-N 2.85Å; N38-K40 PolarHBondContact O-N 3.18Å; N38-K40 WeakPolarHBondContact OD1-CB 3.43Å; N38-K40 PolarHBondContact OD1-N 3.36Å; N38-W41 HydrophobicContact CB-CD2 3.54Å; N38-W41 HydrophobicContact CB-CE3 4.1Å; N38-W41 HydrophobicContact CB-CG 3.82Å; N38-W41 HydrophobicContact CB-CH2 4.35Å; N38-W41 HydrophobicContact CB-CZ2 3.83Å; N38-W41 HydrophobicContact CB-CZ3 4.47Å; N38-W41 WeakPolarHBondContact O-CB 3.25Å; N38-W41 PolarHBondContact O-N 3.28Å; N38-K176 PolarHBondContact ND2-O 2.82Å; N38-K176 VanDerWaalsContact ND2-O 3.16Å; N38-E179 PolarHBondContact ND2-O 2.96Å
39P89Confident92.9Very high130 Ų13066.6 Ų66.684%0.84434%0.342SS*.THydrogen-bonded Turntrans-57.7-19.1179.2-26.334.5000115W41P39-W41 VanDerWaalsContact C-N 3.32Å
40K91.7Very high93.1Very high108 Ų10866.4 Ų66.447%0.4734%0.341SS..THydrogen-bonded Turntrans-80.2-11.1175.9-61.1173.2-174162.40113.4N38 E179N38-K40 PolarHBondContact O-N 3.18Å; N38-K40 WeakPolarHBondContact OD1-CB 3.43Å; N38-K40 PolarHBondContact OD1-N 3.36Å; K40-E179 PolarHBondContact NZ-O 3.14Å; K40-E179 PolarHBondContact NZ-OXT 3.12Å
41W94.6Very high93.2Very high19 Ų1970 Ų707%0.07236%0.358CS..SBendtrans-84.1143177.6-57.6-13.7000110.5L4 Y6 L17 L19 P37 N38 P39 K176 Y177L4-W41 HydrophobicContact CB-CG 4.16Å; L4-W41 CarbonylContact O-C 3.59Å; L4-W41 WeakPolarHBondContact O-CA 3.37Å; Y6-W41 HydrophobicContact CD1-CB 3.78Å; Y6-W41 HydrophobicContact CE1-CB 4.16Å; L17-W41 HydrophobicContact CD2-CZ3 4.2Å; L19-W41 HydrophobicContact CD1-CH2 3.89Å; L19-W41 HydrophobicContact CD1-CZ2 4.03Å; L19-W41 HydrophobicContact CD1-CZ3 4.24Å; L19-W41 HydrophobicContact CD2-CD2 4.45Å; L19-W41 HydrophobicContact CD2-CE3 4.01Å; L19-W41 HydrophobicContact CD2-CZ3 4.06Å; P37-W41 HydrophobicContact CB-CE3 4.03Å; P37-W41 HydrophobicContact CB-CZ3 4.35Å; N38-W41 HydrophobicContact CB-CD2 3.54Å; N38-W41 HydrophobicContact CB-CE3 4.1Å; N38-W41 HydrophobicContact CB-CG 3.82Å; N38-W41 HydrophobicContact CB-CH2 4.35Å; N38-W41 HydrophobicContact CB-CZ2 3.83Å; N38-W41 HydrophobicContact CB-CZ3 4.47Å; N38-W41 WeakPolarHBondContact O-CB 3.25Å; N38-W41 PolarHBondContact O-N 3.28Å; P39-W41 VanDerWaalsContact C-N 3.32Å; W41-K176 HydrophobicContact CH2-CG 4.19Å; W41-K176 HydrophobicContact CZ2-CB 4.09Å; W41-K176 HydrophobicContact CZ2-CG 4.06Å; W41-K176 WeakPolarHBondContact CZ2-O 3.25Å; W41-Y177 AromaticContact CH2-CD1 3.51Å; W41-Y177 HydrophobicContact CH2-CD1 3.51Å; W41-Y177 HydrophobicContact CH2-CD2 4.36Å; W41-Y177 AromaticContact CH2-CE1 3.65Å; W41-Y177 HydrophobicContact CH2-CE1 3.65Å; W41-Y177 HydrophobicContact CH2-CE2 4.49Å; W41-Y177 AromaticContact CH2-CG 3.91Å; W41-Y177 HydrophobicContact CH2-CG 3.91Å; W41-Y177 AromaticContact CZ3-CD1 3.79Å; W41-Y177 HydrophobicContact CZ3-CD1 3.79Å; W41-Y177 AromaticContact CZ3-CE1 3.69Å; W41-Y177 HydrophobicContact CZ3-CE1 3.69Å
42H95.7Very high93.5Very high102 Ų10270.8 Ų70.847%0.47236%0.36SS..EExtended strand (participates in β ladder)trans-105.2118-179.5-60.5-76.5000110.1L4 Y5 Y6 Q44L4-H42 PolarHBondContact O-N 3.13Å; Y5-H42 CarbonylContact C-O 3.56Å; Y5-H42 WeakPolarHBondContact CA-O 3.26Å; Y5-H42 HydrophobicContact CD1-CB 3.86Å; Y5-H42 HydrophobicContact CE1-CB 4.14Å; Y6-H42 PolarHBondContact N-O 2.92Å; H42-Q44 PolarHBondContact O-N 3.4Å
43K96.7Very high93.9Very high112 Ų11264.3 Ų64.349%0.48733%0.332SS..EExtended strand (participates in β ladder)trans-65.7122.9171.3-162.3-175.5177.6-138.20108.6Y6 D45Y6-K43 HydrophobicContact CD1-CB 4.27Å; Y6-K43 HydrophobicContact CD2-CG 4.28Å; Y6-K43 HydrophobicContact CE1-CB 3.65Å; Y6-K43 HydrophobicContact CE1-CG 4.27Å; Y6-K43 VanDerWaalsContact CE1-N 3.28Å; Y6-K43 HydrophobicContact CE2-CB 4.06Å; Y6-K43 HydrophobicContact CE2-CD 4.25Å; Y6-K43 HydrophobicContact CE2-CG 3.78Å; Y6-K43 WeakPolarHBondContact O-CA 3.42Å; K43-D45 VanDerWaalsContact CE-OD1 3.3Å; K43-D45 WeakPolarHBondContact CE-OD1 3.43Å; K43-D45 VanDerWaalsContact CE-OD2 3.25Å; K43-D45 WeakPolarHBondContact CE-OD2 3.41Å; K43-D45 IonicContact NZ-OD1 3.91Å; K43-D45 IonicContact NZ-OD2 3.2Å; K43-D45 PolarHBondContact NZ-OD2 2.92Å
44Q96.6Very high94.4Very high83 Ų8366.5 Ų66.539%0.38834%0.34SS..  trans-146.889178.3-177.961.1-69.800109.9Y5 Y6 H42 E46 L47 F50Y5-Q44 HydrophobicContact CD1-CB 3.86Å; Y5-Q44 HydrophobicContact CD1-CG 4.46Å; Y6-Q44 PolarHBondContact O-N 3.21Å; H42-Q44 PolarHBondContact O-N 3.4Å; Q44-E46 PolarHBondContact O-N 3.45Å; Q44-L47 HydrophobicContact CB-CG 4.11Å; Q44-L47 HydrophobicContact CG-CD1 4.48Å; Q44-L47 HydrophobicContact CG-CD2 3.75Å; Q44-L47 HydrophobicContact CG-CG 3.55Å; Q44-F50 WeakPolarHBondContact O-CD2 3.48Å; Q44-F50 VanDerWaalsContact O-CE2 3.27Å; Q44-F50 WeakPolarHBondContact O-CE2 3.42Å
45D96.5Very high94.7Very high51 Ų5169.3 Ų69.327%0.27336%0.355SS..THydrogen-bonded Turntrans-69.4-20.5-173.1-65.8-40.5000112.7T7 K43 Q51 R54T7-D45 PolarHBondContact OG1-OD1 2.64Å; T7-D45 VanDerWaalsContact OG1-OD1 3.06Å; K43-D45 VanDerWaalsContact CE-OD1 3.3Å; K43-D45 WeakPolarHBondContact CE-OD1 3.43Å; K43-D45 VanDerWaalsContact CE-OD2 3.25Å; K43-D45 WeakPolarHBondContact CE-OD2 3.41Å; K43-D45 IonicContact NZ-OD1 3.91Å; K43-D45 IonicContact NZ-OD2 3.2Å; K43-D45 PolarHBondContact NZ-OD2 2.92Å; D45-Q51 PolarHBondContact O-NE2 2.87Å; D45-Q51 VanDerWaalsContact O-NE2 3.13Å; D45-R54 IonicContact OD1-NH2 2.72Å
46E96.5Very high95.2Very high158 Ų15865.2 Ų65.274%0.73834%0.339SS*.THydrogen-bonded Turntrans-96.55.8-172.8-64.7-177.1-174.200114.7Q44Q44-E46 PolarHBondContact O-N 3.45Å
47L96.9Very high95.7Very high25 Ų2561.4 Ų61.413%0.13131%0.307CS..  trans-57.8134.8177-76.3-173.3000111.3Y5 Q44 V49 F50 Q51Y5-L47 VanDerWaalsContact CB-CD1 3.43Å; Y5-L47 HydrophobicContact CD1-CD1 4.27Å; Y5-L47 HydrophobicContact CD2-CD1 3.87Å; Y5-L47 HydrophobicContact CG-CD1 3.6Å; Q44-L47 HydrophobicContact CB-CG 4.11Å; Q44-L47 HydrophobicContact CG-CD1 4.48Å; Q44-L47 HydrophobicContact CG-CD2 3.75Å; Q44-L47 HydrophobicContact CG-CG 3.55Å; L47-V49 HydrophobicContact CB-CG1 4.29Å; L47-V49 PolarHBondContact O-N 2.76Å; L47-V49 VanDerWaalsContact O-N 3.14Å; L47-F50 HydrophobicContact CB-CB 4.39Å; L47-F50 HydrophobicContact CB-CD2 3.68Å; L47-F50 HydrophobicContact CB-CE2 4.17Å; L47-F50 HydrophobicContact CB-CG 4.12Å; L47-F50 HydrophobicContact CD1-CD2 4.12Å; L47-F50 HydrophobicContact CD1-CE2 3.73Å; L47-F50 HydrophobicContact CD1-CZ 4.15Å; L47-F50 HydrophobicContact CG-CD2 4.17Å; L47-F50 HydrophobicContact CG-CE2 4.19Å; L47-F50 WeakPolarHBondContact O-CB 3.45Å; L47-F50 PolarHBondContact O-N 3.43Å; L47-Q51 PolarHBondContact O-N 3.38Å; L47-Q51 VanDerWaalsContact O-N 3.12Å
48P97.9Very high96.3Very high97 Ų9763.8 Ų63.863%0.6332%0.315SS*.Hα-helixtrans-53.5-38.2179.3-29.435.4000114Q51 K52P48-Q51 PolarHBondContact O-N 2.8Å; P48-K52 PolarHBondContact O-N 3.06Å; P48-K52 VanDerWaalsContact O-N 3.15Å
49V98Very high96.8Very high8 Ų867.4 Ų67.45%0.04833%0.328CS..Hα-helixtrans-66.8-36177.969.10000112.5S20 E23 I25 L47 K52 V53 P72S20-V49 WeakPolarHBondContact OG-CG1 3.45Å; E23-V49 WeakPolarHBondContact O-CG2 3.11Å; I25-V49 HydrophobicContact CD1-CG1 4.19Å; I25-V49 HydrophobicContact CD1-CG2 3.67Å; I25-V49 HydrophobicContact CG1-CG2 3.95Å; L47-V49 HydrophobicContact CB-CG1 4.29Å; L47-V49 PolarHBondContact O-N 2.76Å; L47-V49 VanDerWaalsContact O-N 3.14Å; V49-K52 WeakPolarHBondContact O-CB 3.39Å; V49-K52 PolarHBondContact O-N 3.17Å; V49-V53 WeakPolarHBondContact O-CG2 3.22Å; V49-V53 PolarHBondContact O-N 3.07Å; V49-P72 HydrophobicContact CG2-CG 3.75Å
50F98.4Very high97.2Very high0 Ų061.2 Ų61.20%029%0.287CS..Hα-helixtrans-69.6-35.4175.1-67.1-26.8000112.2T7 I18 I25 Q44 L47 K52 V53 R54T7-F50 HydrophobicContact CG2-CB 3.87Å; T7-F50 HydrophobicContact CG2-CD1 3.72Å; T7-F50 HydrophobicContact CG2-CD2 3.52Å; T7-F50 HydrophobicContact CG2-CE1 4.08Å; T7-F50 HydrophobicContact CG2-CE2 3.92Å; T7-F50 HydrophobicContact CG2-CG 3.43Å; T7-F50 VanDerWaalsContact CG2-CG 3.43Å; T7-F50 HydrophobicContact CG2-CZ 4.18Å; I18-F50 HydrophobicContact CB-CE1 4.38Å; I18-F50 HydrophobicContact CG2-CD1 3.81Å; I18-F50 HydrophobicContact CG2-CE1 3.74Å; I25-F50 HydrophobicContact CD1-CD1 3.85Å; I25-F50 HydrophobicContact CD1-CE1 3.96Å; Q44-F50 WeakPolarHBondContact O-CD2 3.48Å; Q44-F50 VanDerWaalsContact O-CE2 3.27Å; Q44-F50 WeakPolarHBondContact O-CE2 3.42Å; L47-F50 HydrophobicContact CB-CB 4.39Å; L47-F50 HydrophobicContact CB-CD2 3.68Å; L47-F50 HydrophobicContact CB-CE2 4.17Å; L47-F50 HydrophobicContact CB-CG 4.12Å; L47-F50 HydrophobicContact CD1-CD2 4.12Å; L47-F50 HydrophobicContact CD1-CE2 3.73Å; L47-F50 HydrophobicContact CD1-CZ 4.15Å; L47-F50 HydrophobicContact CG-CD2 4.17Å; L47-F50 HydrophobicContact CG-CE2 4.19Å; L47-F50 WeakPolarHBondContact O-CB 3.45Å; L47-F50 PolarHBondContact O-N 3.43Å; F50-K52 VanDerWaalsContact C-N 3.32Å; F50-K52 PolarHBondContact O-N 3.48Å; F50-V53 PolarHBondContact O-N 3.18Å; F50-R54 VanDerWaalsContact O-CG 3.32Å; F50-R54 WeakPolarHBondContact O-CG 3.45Å; F50-R54 PolarHBondContact O-N 2.89Å
51Q97.9Very high97.5Very high78 Ų7857.1 Ų57.136%0.36427%0.27SS..Hα-helixtrans-63.1-39.4174-63.6-58.7-25.500111.8D45 L47 P48 V53 R54 L55D45-Q51 PolarHBondContact O-NE2 2.87Å; D45-Q51 VanDerWaalsContact O-NE2 3.13Å; L47-Q51 PolarHBondContact O-N 3.38Å; L47-Q51 VanDerWaalsContact O-N 3.12Å; P48-Q51 PolarHBondContact O-N 2.8Å; Q51-V53 VanDerWaalsContact C-N 3.34Å; Q51-V53 PolarHBondContact O-N 2.96Å; Q51-R54 PolarHBondContact O-N 2.9Å; Q51-L55 WeakPolarHBondContact O-CG 3.3Å; Q51-L55 PolarHBondContact O-N 3.32Å
52K98.1Very high97.7Very high109 Ų10962.2 Ų62.247%0.47430%0.298SS..Hα-helixtrans-58.7-45172-68.7-179.2175.7-172.70112.1P48 V49 F50 A56P48-K52 PolarHBondContact O-N 3.06Å; P48-K52 VanDerWaalsContact O-N 3.15Å; V49-K52 WeakPolarHBondContact O-CB 3.39Å; V49-K52 PolarHBondContact O-N 3.17Å; F50-K52 VanDerWaalsContact C-N 3.32Å; F50-K52 PolarHBondContact O-N 3.48Å; K52-A56 WeakPolarHBondContact O-CB 3.27Å; K52-A56 PolarHBondContact O-N 2.89Å; K52-A56 VanDerWaalsContact O-N 3.09Å
53V98.5Very high97.8Very high0 Ų059.1 Ų59.10%029%0.294CS..Hα-helixtrans-64.7-44.6177.8178.90000111.2I18 I25 I28 V49 F50 Q51 L55 A56 F57 I71 I127I18-V53 HydrophobicContact CD1-CB 4.49Å; I18-V53 HydrophobicContact CD1-CG1 3.7Å; I25-V53 HydrophobicContact CD1-CG2 3.69Å; I25-V53 HydrophobicContact CG1-CG2 3.66Å; I28-V53 HydrophobicContact CD1-CG1 4.46Å; V49-V53 WeakPolarHBondContact O-CG2 3.22Å; V49-V53 PolarHBondContact O-N 3.07Å; F50-V53 PolarHBondContact O-N 3.18Å; Q51-V53 VanDerWaalsContact C-N 3.34Å; Q51-V53 PolarHBondContact O-N 2.96Å; V53-L55 PolarHBondContact O-N 3.07Å; V53-A56 PolarHBondContact O-N 2.72Å; V53-F57 HydrophobicContact CG1-CD1 4.39Å; V53-F57 HydrophobicContact CG1-CD2 3.65Å; V53-F57 HydrophobicContact CG1-CE1 4.29Å; V53-F57 HydrophobicContact CG1-CE2 3.52Å; V53-F57 HydrophobicContact CG1-CG 4.11Å; V53-F57 HydrophobicContact CG1-CZ 3.89Å; V53-F57 WeakPolarHBondContact O-CB 3.27Å; V53-F57 WeakPolarHBondContact O-CG 3.1Å; V53-F57 PolarHBondContact O-N 3.05Å; V53-I71 HydrophobicContact CG2-CD1 4.09Å; V53-I71 HydrophobicContact CG2-CG2 3.84Å; V53-I127 HydrophobicContact CG1-CD1 4.36Å; V53-I127 HydrophobicContact CG2-CD1 4.36Å
54R98.2Very high97.8Very high60 Ų6058.3 Ų58.323%0.22629%0.292CS..Hα-helixtrans-56.5-52.4178.4-74172.4-179.9-115.65111.6T7 Y9 D45 F50 Q51 A56 F57 E58T7-R54 PolarHBondContact OG1-NH2 2.8Å; Y9-R54 HydrophobicContact CD2-CG 4.04Å; Y9-R54 HydrophobicContact CE2-CB 4.49Å; Y9-R54 HydrophobicContact CE2-CG 4.47Å; D45-R54 IonicContact OD1-NH2 2.72Å; F50-R54 VanDerWaalsContact O-CG 3.32Å; F50-R54 WeakPolarHBondContact O-CG 3.45Å; F50-R54 PolarHBondContact O-N 2.89Å; Q51-R54 PolarHBondContact O-N 2.9Å; R54-A56 VanDerWaalsContact C-N 3.32Å; R54-A56 PolarHBondContact O-N 3.06Å; R54-F57 PolarHBondContact O-N 3.01Å; R54-E58 WeakPolarHBondContact O-CG 3.25Å; R54-E58 PolarHBondContact O-N 3.1Å
55L97.8Very high97.9Very high92 Ų9260 Ų6048%0.48231%0.307SS..Hα-helixtrans-62.7-38179.2-68.5173.1000112.6Q51 V53 R59Q51-L55 WeakPolarHBondContact O-CG 3.3Å; Q51-L55 PolarHBondContact O-N 3.32Å; V53-L55 PolarHBondContact O-N 3.07Å; L55-R59 PolarHBondContact O-N 2.98Å; L55-R59 PolarHBondContact O-NH1 3.09Å
56A98.3Very high97.9Very high1 Ų158.3 Ų58.31%0.00830%0.298CS..Hα-helixtrans-68.9-40.6175.800000112K52 V53 R54 R59 Y60 E66 F68 I71K52-A56 WeakPolarHBondContact O-CB 3.27Å; K52-A56 PolarHBondContact O-N 2.89Å; K52-A56 VanDerWaalsContact O-N 3.09Å; V53-A56 PolarHBondContact O-N 2.72Å; R54-A56 VanDerWaalsContact C-N 3.32Å; R54-A56 PolarHBondContact O-N 3.06Å; A56-R59 PolarHBondContact O-N 2.71Å; A56-Y60 VanDerWaalsContact O-CB 3.27Å; A56-Y60 WeakPolarHBondContact O-CB 3.43Å; A56-Y60 PolarHBondContact O-N 3.03Å; A56-E66 HydrophobicContact CB-CG 4.26Å; A56-F68 HydrophobicContact CB-CD1 3.82Å; A56-F68 HydrophobicContact CB-CE1 3.92Å; A56-I71 HydrophobicContact CB-CD1 3.85Å
57F98.6Very high97.8Very high0 Ų054.4 Ų54.40%029%0.288CS..Hα-helixtrans-67.1-35.8175.2-78-8.5000112.7Y9 L16 I18 I28 V53 R54 Y60 F61 F68 I126 I127Y9-F57 HydrophobicContact CD1-CB 4.32Å; Y9-F57 AromaticContact CD1-CD2 3.78Å; Y9-F57 HydrophobicContact CD1-CD2 3.78Å; Y9-F57 HydrophobicContact CD2-CD2 4.49Å; Y9-F57 HydrophobicContact CE1-CB 3.71Å; Y9-F57 HydrophobicContact CE1-CD2 4.03Å; Y9-F57 HydrophobicContact CE1-CG 4.31Å; Y9-F57 HydrophobicContact CE2-CB 4.01Å; Y9-F57 HydrophobicContact CG-CD2 4.03Å; L16-F57 HydrophobicContact CD1-CD2 4.21Å; L16-F57 HydrophobicContact CD1-CE2 3.7Å; L16-F57 HydrophobicContact CD1-CZ 4.28Å; I18-F57 HydrophobicContact CD1-CD2 4.44Å; I18-F57 HydrophobicContact CD1-CE2 4.1Å; I28-F57 HydrophobicContact CD1-CE2 4.17Å; I28-F57 HydrophobicContact CD1-CZ 3.64Å; I28-F57 HydrophobicContact CG2-CZ 4.37Å; V53-F57 HydrophobicContact CG1-CD1 4.39Å; V53-F57 HydrophobicContact CG1-CD2 3.65Å; V53-F57 HydrophobicContact CG1-CE1 4.29Å; V53-F57 HydrophobicContact CG1-CE2 3.52Å; V53-F57 HydrophobicContact CG1-CG 4.11Å; V53-F57 HydrophobicContact CG1-CZ 3.89Å; V53-F57 WeakPolarHBondContact O-CB 3.27Å; V53-F57 WeakPolarHBondContact O-CG 3.1Å; V53-F57 PolarHBondContact O-N 3.05Å; R54-F57 PolarHBondContact O-N 3.01Å; F57-Y60 PolarHBondContact O-N 3.06Å; F57-F61 HydrophobicContact CB-CD2 4.01Å; F57-F61 HydrophobicContact CB-CE2 4.03Å; F57-F61 HydrophobicContact CD1-CE2 4.48Å; F57-F61 HydrophobicContact CD2-CE2 4.38Å; F57-F61 HydrophobicContact CG-CE2 4.09Å; F57-F61 WeakPolarHBondContact O-CB 3.38Å; F57-F61 WeakPolarHBondContact O-CD2 3.16Å; F57-F61 PolarHBondContact O-N 2.9Å; F57-F68 AromaticContact CD1-CE1 3.69Å; F57-F68 HydrophobicContact CD1-CE1 3.69Å; F57-F68 HydrophobicContact CD1-CZ 4.08Å; F57-F68 AromaticContact CE1-CE1 3.82Å; F57-F68 HydrophobicContact CE1-CE1 3.82Å; F57-F68 HydrophobicContact CE1-CZ 4.03Å; F57-I126 HydrophobicContact CE1-CB 4.32Å; F57-I126 HydrophobicContact CE1-CG2 3.91Å; F57-I126 HydrophobicContact CZ-CB 4.43Å; F57-I126 HydrophobicContact CZ-CG2 4.47Å; F57-I127 HydrophobicContact CE1-CD1 4.28Å; F57-I127 HydrophobicContact CE1-CG1 3.86Å; F57-I127 HydrophobicContact CZ-CD1 4.33Å; F57-I127 HydrophobicContact CZ-CG1 4.15Å
58E98.2Very high97.9Very high93 Ų9353.4 Ų53.444%0.43528%0.282SS..Hα-helixtrans-57.7-51.8171.9-76.3169.1-170.400111.3Y9 R54 N62Y9-E58 PolarHBondContact OH-N 3.39Å; R54-E58 WeakPolarHBondContact O-CG 3.25Å; R54-E58 PolarHBondContact O-N 3.1Å; E58-N62 WeakPolarHBondContact O-CB 3.3Å; E58-N62 PolarHBondContact O-N 3.18Å; E58-N62 PolarHBondContact O-ND2 3.48Å; E58-N62 VanDerWaalsContact O-ND2 3.15Å
59R98Very high97.7Very high89 Ų8952.3 Ų52.334%0.33628%0.277SS..Hα-helixtrans-58.4-50.3174.9-71.7-168.4-62.1-81.51.6112L55 A56 F61 N62 G63 E64 E66L55-R59 PolarHBondContact O-N 2.98Å; L55-R59 PolarHBondContact O-NH1 3.09Å; A56-R59 PolarHBondContact O-N 2.71Å; R59-F61 PolarHBondContact O-N 3.16Å; R59-N62 PolarHBondContact O-N 3.33Å; R59-N62 VanDerWaalsContact O-N 3.17Å; R59-G63 PolarHBondContact O-N 2.87Å; R59-E64 HydrophobicContact CB-CB 4.11Å; R59-E64 WeakPolarHBondContact O-CB 3.36Å; R59-E64 PolarHBondContact O-N 3.45Å; R59-E66 IonicContact CZ-OE2 2.71Å; R59-E66 IonicContact NE-OE2 3.82Å; R59-E66 PolarHBondContact NE-OE2 3.21Å; R59-E66 IonicContact NH2-OE2 3.85Å; R59-E66 PolarHBondContact NH2-OE2 3.48Å
60Y98.6Very high97.4Very high0 Ų058.1 Ų58.10%031%0.308CS..Hα-helixtrans-58.6-51.2-177.3178.9-106.2000112A56 F57 N62 G63 E66 F68 Y93 I126 H131 L153 L156 E157A56-Y60 VanDerWaalsContact O-CB 3.27Å; A56-Y60 WeakPolarHBondContact O-CB 3.43Å; A56-Y60 PolarHBondContact O-N 3.03Å; F57-Y60 PolarHBondContact O-N 3.06Å; Y60-N62 PolarHBondContact O-N 3.47Å; Y60-G63 WeakPolarHBondContact O-CA 3.26Å; Y60-G63 PolarHBondContact O-N 3.2Å; Y60-E66 HydrophobicContact CD2-CB 4.25Å; Y60-F68 HydrophobicContact CD1-CZ 4.23Å; Y60-F68 HydrophobicContact CD2-CE2 4.2Å; Y60-F68 AromaticContact CD2-CZ 3.82Å; Y60-F68 HydrophobicContact CD2-CZ 3.82Å; Y60-F68 HydrophobicContact CE2-CE2 4.43Å; Y60-F68 HydrophobicContact CE2-CZ 4.4Å; Y60-F68 AromaticContact CG-CZ 3.72Å; Y60-F68 HydrophobicContact CG-CZ 3.72Å; Y60-Y93 HydrophobicContact CD2-CD2 4.15Å; Y60-Y93 AromaticContact CD2-CE2 3.82Å; Y60-Y93 HydrophobicContact CD2-CE2 3.82Å; Y60-Y93 AromaticContact CE2-CD2 3.95Å; Y60-Y93 HydrophobicContact CE2-CD2 3.95Å; Y60-Y93 AromaticContact CE2-CE2 3.69Å; Y60-Y93 HydrophobicContact CE2-CE2 3.69Å; Y60-I126 HydrophobicContact CD1-CG2 4.02Å; Y60-I126 HydrophobicContact CE1-CG2 3.54Å; Y60-H131 PolarHBondContact OH-NE2 3.07Å; Y60-L153 HydrophobicContact CE1-CD2 3.72Å; Y60-L156 HydrophobicContact CD1-CD2 4.01Å; Y60-L156 HydrophobicContact CE1-CD2 3.64Å; Y60-L156 HydrophobicContact CE2-CD2 4.34Å; Y60-L156 WeakPolarHBondContact O-CD2 3.25Å; Y60-E157 HydrophobicContact CE2-CG 4.16Å; Y60-E157 VanDerWaalsContact CE2-OE1 3.3Å; Y60-E157 WeakPolarHBondContact CE2-OE1 3.32Å; Y60-E157 PolarHBondContact OH-OE1 3.06Å
61F98.5Very high97.4Very high22 Ų2258.5 Ų58.510%0.09631%0.309CS..Hα-helixtrans-72.3-15.5180-70.8-60.4000113.6Y9 P12 V13 L16 F57 R59 I126 F152 L153 L156Y9-F61 HydrophobicContact CD1-CE2 4.32Å; Y9-F61 AromaticContact CE1-CD2 3.7Å; Y9-F61 HydrophobicContact CE1-CD2 3.7Å; Y9-F61 AromaticContact CE1-CE2 3.66Å; Y9-F61 HydrophobicContact CE1-CE2 3.66Å; P12-F61 HydrophobicContact CG-CB 4.38Å; P12-F61 HydrophobicContact CG-CD1 4.05Å; P12-F61 HydrophobicContact CG-CG 4.33Å; V13-F61 HydrophobicContact CG2-CE1 4.07Å; V13-F61 HydrophobicContact CG2-CZ 4.01Å; L16-F61 HydrophobicContact CD1-CE2 4.32Å; L16-F61 HydrophobicContact CD1-CZ 4.25Å; F57-F61 HydrophobicContact CB-CD2 4.01Å; F57-F61 HydrophobicContact CB-CE2 4.03Å; F57-F61 HydrophobicContact CD1-CE2 4.48Å; F57-F61 HydrophobicContact CD2-CE2 4.38Å; F57-F61 HydrophobicContact CG-CE2 4.09Å; F57-F61 WeakPolarHBondContact O-CB 3.38Å; F57-F61 WeakPolarHBondContact O-CD2 3.16Å; F57-F61 PolarHBondContact O-N 2.9Å; R59-F61 PolarHBondContact O-N 3.16Å; F61-I126 HydrophobicContact CZ-CD1 3.87Å; F61-F152 AromaticContact CD1-CE1 3.97Å; F61-F152 HydrophobicContact CD1-CE1 3.97Å; F61-F152 HydrophobicContact CE1-CE1 4.17Å; F61-L153 HydrophobicContact CE1-CD2 4.15Å; F61-L156 HydrophobicContact CD1-CD2 4.15Å
62N97.9Very high97.4Very high126 Ų12656.9 Ų56.967%0.67431%0.306SS*.THydrogen-bonded Turntrans-80.2-0.4166.6-71.6-20.3000113.4E58 R59 Y60E58-N62 WeakPolarHBondContact O-CB 3.3Å; E58-N62 PolarHBondContact O-N 3.18Å; E58-N62 PolarHBondContact O-ND2 3.48Å; E58-N62 VanDerWaalsContact O-ND2 3.15Å; R59-N62 PolarHBondContact O-N 3.33Å; R59-N62 VanDerWaalsContact O-N 3.17Å; Y60-N62 PolarHBondContact O-N 3.47Å
63G97Very high97.4Very high37 Ų3753.2 Ų53.238%0.38129%0.291SS..THydrogen-bonded Turntrans82.315.2178.700000114.2R59 Y60R59-G63 PolarHBondContact O-N 2.87Å; Y60-G63 WeakPolarHBondContact O-CA 3.26Å; Y60-G63 PolarHBondContact O-N 3.2Å
64E98Very high97.4Very high95 Ų9558.1 Ų58.144%0.44431%0.313SS..  trans-78.1148.8172.5-58.9175.3-127.700110.7R59 E66 Y93R59-E64 HydrophobicContact CB-CB 4.11Å; R59-E64 WeakPolarHBondContact O-CB 3.36Å; R59-E64 PolarHBondContact O-N 3.45Å; E64-E66 PolarHBondContact O-N 3.35Å; E64-Y93 WeakPolarHBondContact O-CE2 3.17Å
65V97.5Very high97.3Very high118 Ų11856.1 Ų56.172%0.71531%0.307SS*.  trans-65.1119.6174.9176.50000109.3Y93V65-Y93 HydrophobicContact CB-CD1 4.44Å; V65-Y93 HydrophobicContact CG1-CD1 4.41Å; V65-Y93 HydrophobicContact CG1-CG 4.28Å; V65-Y93 HydrophobicContact CG2-CD1 4Å; V65-Y93 HydrophobicContact CG2-CE1 4.24Å
66E97.1Very high97.2Very high16 Ų1658.9 Ų58.98%0.07532%0.318CS..  trans-137.9124.3-179.4177.958.6-109.800110.4A56 R59 Y60 E64 F68A56-E66 HydrophobicContact CB-CG 4.26Å; R59-E66 IonicContact CZ-OE2 2.71Å; R59-E66 IonicContact NE-OE2 3.82Å; R59-E66 PolarHBondContact NE-OE2 3.21Å; R59-E66 IonicContact NH2-OE2 3.85Å; R59-E66 PolarHBondContact NH2-OE2 3.48Å; Y60-E66 HydrophobicContact CD2-CB 4.25Å; E64-E66 PolarHBondContact O-N 3.35Å; E66-F68 HydrophobicContact CB-CZ 4.47Å; E66-F68 HydrophobicContact CG-CD1 3.56Å; E66-F68 HydrophobicContact CG-CD2 4.35Å; E66-F68 HydrophobicContact CG-CE1 3.4Å; E66-F68 HydrophobicContact CG-CE2 4.22Å; E66-F68 HydrophobicContact CG-CG 4.05Å; E66-F68 HydrophobicContact CG-CZ 3.76Å; E66-F68 VanDerWaalsContact OE1-CA 3.3Å; E66-F68 WeakPolarHBondContact OE1-CA 3.24Å; E66-F68 PolarHBondContact OE1-N 3.05Å
67C95.2Very high97.1Very high77 Ų7760.6 Ų60.652%0.5234%0.336SS..  trans-105.7-3.5-179.367.10000113.5S69C67-S69 PolarHBondContact O-N 3.15Å; C67-S69 PolarHBondContact SG-OG 2.96Å; C67-S69 VanDerWaalsContact SG-OG 3.34Å
68F97.3Very high97Very high4 Ų464.5 Ų64.52%0.01836%0.359CS..  trans58.218.6178-54.5-69.6000114.9A56 F57 Y60 E66 N70 I71 I126 I127A56-F68 HydrophobicContact CB-CD1 3.82Å; A56-F68 HydrophobicContact CB-CE1 3.92Å; F57-F68 AromaticContact CD1-CE1 3.69Å; F57-F68 HydrophobicContact CD1-CE1 3.69Å; F57-F68 HydrophobicContact CD1-CZ 4.08Å; F57-F68 AromaticContact CE1-CE1 3.82Å; F57-F68 HydrophobicContact CE1-CE1 3.82Å; F57-F68 HydrophobicContact CE1-CZ 4.03Å; Y60-F68 HydrophobicContact CD1-CZ 4.23Å; Y60-F68 HydrophobicContact CD2-CE2 4.2Å; Y60-F68 AromaticContact CD2-CZ 3.82Å; Y60-F68 HydrophobicContact CD2-CZ 3.82Å; Y60-F68 HydrophobicContact CE2-CE2 4.43Å; Y60-F68 HydrophobicContact CE2-CZ 4.4Å; Y60-F68 AromaticContact CG-CZ 3.72Å; Y60-F68 HydrophobicContact CG-CZ 3.72Å; E66-F68 HydrophobicContact CB-CZ 4.47Å; E66-F68 HydrophobicContact CG-CD1 3.56Å; E66-F68 HydrophobicContact CG-CD2 4.35Å; E66-F68 HydrophobicContact CG-CE1 3.4Å; E66-F68 HydrophobicContact CG-CE2 4.22Å; E66-F68 HydrophobicContact CG-CG 4.05Å; E66-F68 HydrophobicContact CG-CZ 3.76Å; E66-F68 VanDerWaalsContact OE1-CA 3.3Å; E66-F68 WeakPolarHBondContact OE1-CA 3.24Å; E66-F68 PolarHBondContact OE1-N 3.05Å; F68-N70 PolarHBondContact O-N 3.44Å; F68-I71 HydrophobicContact CB-CD1 4.09Å; F68-I71 HydrophobicContact CD1-CD1 3.74Å; F68-I71 HydrophobicContact CG-CD1 4.38Å; F68-I71 PolarHBondContact O-N 3.23Å; F68-I71 VanDerWaalsContact O-N 3.16Å; F68-I126 HydrophobicContact CE2-CG2 4.2Å; F68-I126 HydrophobicContact CZ-CG2 4.04Å; F68-I127 HydrophobicContact CB-CB 4.41Å; F68-I127 HydrophobicContact CB-CG1 4.36Å; F68-I127 HydrophobicContact CB-CG2 3.71Å; F68-I127 HydrophobicContact CD1-CD1 4.49Å; F68-I127 HydrophobicContact CD1-CG1 3.95Å; F68-I127 HydrophobicContact CD2-CB 4.32Å; F68-I127 HydrophobicContact CD2-CG1 4.23Å; F68-I127 HydrophobicContact CD2-CG2 4.42Å; F68-I127 HydrophobicContact CE1-CG1 4.27Å; F68-I127 HydrophobicContact CG-CB 4.26Å; F68-I127 HydrophobicContact CG-CG1 3.92Å; F68-I127 HydrophobicContact CG-CG2 4.11Å
69S93.9Very high96.8Very high74 Ų7464.2 Ų64.252%0.51737%0.373SS..THydrogen-bonded Turntrans-60.7-28.4-173.956.30000114.1C67 I71C67-S69 PolarHBondContact O-N 3.15Å; C67-S69 PolarHBondContact SG-OG 2.96Å; C67-S69 VanDerWaalsContact SG-OG 3.34Å; S69-I71 VanDerWaalsContact C-N 3.32Å; S69-I71 PolarHBondContact O-N 3.39Å
70N93.4Very high96.7Very high130 Ų13063.8 Ų63.870%0.69537%0.374SS*.THydrogen-bonded Turntrans-86.93.9-178-67.2-42.8000114.4F68F68-N70 PolarHBondContact O-N 3.44Å
71I98Very high96.6Very high7 Ų765.7 Ų65.74%0.03638%0.383CS..SBendtrans-99.6117.8-178.9-56177.8000108.9I25 V53 A56 F68 S69 L73 I127I25-I71 HydrophobicContact CG1-CG2 3.77Å; V53-I71 HydrophobicContact CG2-CD1 4.09Å; V53-I71 HydrophobicContact CG2-CG2 3.84Å; A56-I71 HydrophobicContact CB-CD1 3.85Å; F68-I71 HydrophobicContact CB-CD1 4.09Å; F68-I71 HydrophobicContact CD1-CD1 3.74Å; F68-I71 HydrophobicContact CG-CD1 4.38Å; F68-I71 PolarHBondContact O-N 3.23Å; F68-I71 VanDerWaalsContact O-N 3.16Å; S69-I71 VanDerWaalsContact C-N 3.32Å; S69-I71 PolarHBondContact O-N 3.39Å; I71-L73 HydrophobicContact CB-CD2 4.26Å; I71-L73 HydrophobicContact CG2-CD2 3.69Å; I71-L73 WeakPolarHBondContact O-CG 3.46Å; I71-L73 PolarHBondContact O-N 3.22Å; I71-I127 HydrophobicContact CD1-CD1 3.78Å; I71-I127 HydrophobicContact CG2-CD1 4.24Å
72P97.8Very high96.5Very high44 Ų4467.1 Ų67.129%0.28639%0.39SS..  trans-68.8125.417528.5-33.9000110.1E23 S24 I25 V49E23-P72 WeakPolarHBondContact O-CG 3.45Å; S24-P72 CarbonylContact C-O 3.54Å; S24-P72 WeakPolarHBondContact CA-O 3.26Å; I25-P72 PolarHBondContact N-O 2.96Å; V49-P72 HydrophobicContact CG2-CG 3.75Å
73L98.3Very high96.3Very high33 Ų3363.7 Ų63.717%0.17338%0.379CS..BIsolated β-bridgetrans-118.7139.9-177.7-49.3-179.8000109.9I25 I71 I124 I127 I128I25-L73 HydrophobicContact CB-CD2 4.03Å; I25-L73 HydrophobicContact CG1-CD2 4.5Å; I71-L73 HydrophobicContact CB-CD2 4.26Å; I71-L73 HydrophobicContact CG2-CD2 3.69Å; I71-L73 WeakPolarHBondContact O-CG 3.46Å; I71-L73 PolarHBondContact O-N 3.22Å; L73-I124 HydrophobicContact CB-CD1 3.97Å; L73-I124 HydrophobicContact CD2-CD1 4.28Å; L73-I124 HydrophobicContact CD2-CG2 4.34Å; L73-I127 HydrophobicContact CD1-CG2 3.57Å; L73-I127 HydrophobicContact CD2-CD1 4.5Å; L73-I127 HydrophobicContact CD2-CG2 3.77Å; L73-I127 HydrophobicContact CG-CG2 4.28Å; L73-I128 HydrophobicContact CD1-CG1 4.16Å
74K97.3Very high96.3Very high103 Ų10362 Ų6245%0.44836%0.361SS..  trans-139.866175.7-168.4178.1174.5-175.50109.9D21 I25D21-K74 VanDerWaalsContact OD2-CD 3.26Å; D21-K74 WeakPolarHBondContact OD2-CD 3.36Å; D21-K74 IonicContact OD2-NZ 2.8Å; D21-K74 PolarHBondContact OD2-NZ 2.92Å; I25-K74 PolarHBondContact O-N 2.97Å
75P96.7Very high96.3Very high17 Ų1757.6 Ų57.611%0.1134%0.34CS..  trans-65.6146173.431.7-36000109.5Q82 W85 P123 I124 I128P75-Q82 PolarHBondContact O-NE2 2.94Å; P75-W85 HydrophobicContact CB-CE3 3.71Å; P75-W85 HydrophobicContact CB-CZ3 3.7Å; P75-W85 HydrophobicContact CG-CE3 3.85Å; P75-W85 HydrophobicContact CG-CZ3 4.21Å; P75-P123 HydrophobicContact CB-CG 3.56Å; P75-I124 HydrophobicContact CB-CD1 3.91Å; P75-I124 HydrophobicContact CB-CG1 4.37Å; P75-I124 HydrophobicContact CG-CD1 4.31Å; P75-I128 HydrophobicContact CB-CD1 4.3Å; P75-I128 HydrophobicContact CG-CD1 4.14Å
76E95.6Very high96.2Very high150 Ų15056.2 Ų56.270%0.70133%0.326SS*.  trans-108.1132.7176.3-69.5-173.6-178.400110.8W85E76-W85 VanDerWaalsContact O-CH2 3.27Å; E76-W85 WeakPolarHBondContact O-CH2 3.34Å
77G95.7Very high96.2Very high38 Ų3856 Ų5639%0.39233%0.327SS..  trans175.3175.7-177.900000112.7
78T96.8Very high96.3Very high81 Ų8152.3 Ų52.350%0.49730%0.302SS..  trans-61.4157.6175.461.40000111.6F80 Q81 Q82T78-F80 PolarHBondContact O-N 3.35Å; T78-F80 VanDerWaalsContact O-N 3.15Å; T78-Q81 WeakPolarHBondContact O-CB 3.5Å; T78-Q81 PolarHBondContact O-N 3.25Å; T78-Q81 WeakPolarHBondContact OG1-CG 3.26Å; T78-Q81 PolarHBondContact OG1-N 3.37Å; T78-Q81 PolarHBondContact OG1-OE1 3.33Å; T78-Q82 WeakPolarHBondContact O-CG 3.37Å; T78-Q82 PolarHBondContact O-N 3.27Å
79A95.4Very high96.2Very high87 Ų8756.6 Ų56.672%0.71932%0.318SS*.Hα-helixtrans-53.7-36.1174.600000112.7A83A79-A83 WeakPolarHBondContact O-CB 3.32Å; A79-A83 PolarHBondContact O-N 2.83Å
80F94.3Very high96.4Very high81 Ų8159.3 Ų59.336%0.35532%0.323SS..Hα-helixtrans-64-48.5174179.2-100.3000112T78 Q82 A83 I84 I106 A114 V115 A118T78-F80 PolarHBondContact O-N 3.35Å; T78-F80 VanDerWaalsContact O-N 3.15Å; F80-Q82 PolarHBondContact O-N 2.9Å; F80-A83 PolarHBondContact O-N 3.04Å; F80-I84 HydrophobicContact CD1-CG1 4.42Å; F80-I84 HydrophobicContact CE1-CG1 4.05Å; F80-I84 HydrophobicContact CE2-CD1 4.44Å; F80-I84 HydrophobicContact CE2-CG1 4.46Å; F80-I84 HydrophobicContact CZ-CD1 4.11Å; F80-I84 HydrophobicContact CZ-CG1 4.07Å; F80-I84 VanDerWaalsContact O-CG1 3.3Å; F80-I84 WeakPolarHBondContact O-CG1 3.47Å; F80-I84 PolarHBondContact O-N 2.83Å; F80-I84 VanDerWaalsContact O-N 3.07Å; F80-I106 HydrophobicContact CE2-CD1 3.85Å; F80-I106 HydrophobicContact CZ-CD1 4.21Å; F80-A114 HydrophobicContact CE1-CB 3.97Å; F80-A114 HydrophobicContact CZ-CB 3.9Å; F80-V115 HydrophobicContact CZ-CG2 4.22Å; F80-A118 HydrophobicContact CD1-CB 4.1Å; F80-A118 HydrophobicContact CE1-CB 3.77Å
81Q96.3Very high96.5Very high40 Ų4053.3 Ų53.319%0.18729%0.291CS..Hα-helixtrans-60.4-45.2177-77.7165.5-43.700112T78 A83 I84 W85 A118T78-Q81 WeakPolarHBondContact O-CB 3.5Å; T78-Q81 PolarHBondContact O-N 3.25Å; T78-Q81 WeakPolarHBondContact OG1-CG 3.26Å; T78-Q81 PolarHBondContact OG1-N 3.37Å; T78-Q81 PolarHBondContact OG1-OE1 3.33Å; Q81-A83 VanDerWaalsContact C-N 3.35Å; Q81-A83 PolarHBondContact O-N 3.48Å; Q81-I84 WeakPolarHBondContact O-CB 3.39Å; Q81-I84 PolarHBondContact O-N 3.11Å; Q81-W85 HydrophobicContact CB-CD2 4.37Å; Q81-W85 HydrophobicContact CB-CE3 4.47Å; Q81-W85 HydrophobicContact CB-CH2 3.77Å; Q81-W85 HydrophobicContact CB-CZ2 3.62Å; Q81-W85 HydrophobicContact CB-CZ3 4.18Å; Q81-W85 HydrophobicContact CG-CZ2 4.11Å; Q81-W85 PolarHBondContact O-N 3.32Å; Q81-A118 HydrophobicContact CG-CB 3.95Å
82Q96.6Very high96.5Very high52 Ų5257.4 Ų57.424%0.24331%0.313CS..Hα-helixtrans-58.1-46176.7-66.3-73.51.700111.7P75 T78 F80 I84 W85 Q86P75-Q82 PolarHBondContact O-NE2 2.94Å; T78-Q82 WeakPolarHBondContact O-CG 3.37Å; T78-Q82 PolarHBondContact O-N 3.27Å; F80-Q82 PolarHBondContact O-N 2.9Å; Q82-I84 VanDerWaalsContact C-N 3.31Å; Q82-I84 PolarHBondContact O-N 3.01Å; Q82-W85 HydrophobicContact CG-CE3 4.42Å; Q82-W85 HydrophobicContact CG-CZ3 4.38Å; Q82-W85 PolarHBondContact O-N 2.89Å; Q82-Q86 WeakPolarHBondContact O-CG 3.47Å; Q82-Q86 PolarHBondContact O-N 3.45Å
83A94.8Very high96.5Very high54 Ų5457.2 Ų57.245%0.44631%0.307SS..Hα-helixtrans-60.3-40.8177.100000112.2A79 F80 Q81 A87A79-A83 WeakPolarHBondContact O-CB 3.32Å; A79-A83 PolarHBondContact O-N 2.83Å; F80-A83 PolarHBondContact O-N 3.04Å; Q81-A83 VanDerWaalsContact C-N 3.35Å; Q81-A83 PolarHBondContact O-N 3.48Å; A83-A87 WeakPolarHBondContact O-CB 3.3Å; A83-A87 PolarHBondContact O-N 3.24Å
84I96.8Very high96.5Very high0 Ų057.2 Ų57.20%031%0.314CS..Hα-helixtrans-62.9-47.4174.5-65.2-65.9000111F80 Q81 Q82 Q86 A87 L88 L102 I106 V115 A118 V119F80-I84 HydrophobicContact CD1-CG1 4.42Å; F80-I84 HydrophobicContact CE1-CG1 4.05Å; F80-I84 HydrophobicContact CE2-CD1 4.44Å; F80-I84 HydrophobicContact CE2-CG1 4.46Å; F80-I84 HydrophobicContact CZ-CD1 4.11Å; F80-I84 HydrophobicContact CZ-CG1 4.07Å; F80-I84 VanDerWaalsContact O-CG1 3.3Å; F80-I84 WeakPolarHBondContact O-CG1 3.47Å; F80-I84 PolarHBondContact O-N 2.83Å; F80-I84 VanDerWaalsContact O-N 3.07Å; Q81-I84 WeakPolarHBondContact O-CB 3.39Å; Q81-I84 PolarHBondContact O-N 3.11Å; Q82-I84 VanDerWaalsContact C-N 3.31Å; Q82-I84 PolarHBondContact O-N 3.01Å; I84-Q86 VanDerWaalsContact C-N 3.34Å; I84-Q86 PolarHBondContact O-N 2.84Å; I84-A87 CarbonylContact O-C 3.58Å; I84-A87 PolarHBondContact O-N 3.37Å; I84-A87 VanDerWaalsContact O-N 3.15Å; I84-L88 HydrophobicContact CG2-CG 4.49Å; I84-L88 WeakPolarHBondContact O-CG 3.46Å; I84-L88 PolarHBondContact O-N 3.5Å; I84-L102 HydrophobicContact CD1-CG 4.46Å; I84-L102 HydrophobicContact CG2-CD2 4.13Å; I84-I106 HydrophobicContact CD1-CD1 3.49Å; I84-I106 VanDerWaalsContact CD1-CD1 3.49Å; I84-I106 HydrophobicContact CD1-CG2 3.97Å; I84-V115 HydrophobicContact CD1-CB 4.4Å; I84-V115 HydrophobicContact CD1-CG1 4.22Å; I84-V115 HydrophobicContact CD1-CG2 3.85Å; I84-A118 HydrophobicContact CB-CB 3.97Å; I84-A118 HydrophobicContact CG1-CB 3.77Å; I84-A118 HydrophobicContact CG2-CB 3.95Å; I84-V119 HydrophobicContact CG2-CG2 3.8Å
85W97.6Very high96.5Very high3 Ų357.2 Ų57.21%0.01132%0.316CS..Hα-helixtrans-65.5-36-178.4-59.5-26.2000112.9P75 E76 Q81 Q82 L88 R89 A118 S121 P123 I128P75-W85 HydrophobicContact CB-CE3 3.71Å; P75-W85 HydrophobicContact CB-CZ3 3.7Å; P75-W85 HydrophobicContact CG-CE3 3.85Å; P75-W85 HydrophobicContact CG-CZ3 4.21Å; E76-W85 VanDerWaalsContact O-CH2 3.27Å; E76-W85 WeakPolarHBondContact O-CH2 3.34Å; Q81-W85 HydrophobicContact CB-CD2 4.37Å; Q81-W85 HydrophobicContact CB-CE3 4.47Å; Q81-W85 HydrophobicContact CB-CH2 3.77Å; Q81-W85 HydrophobicContact CB-CZ2 3.62Å; Q81-W85 HydrophobicContact CB-CZ3 4.18Å; Q81-W85 HydrophobicContact CG-CZ2 4.11Å; Q81-W85 PolarHBondContact O-N 3.32Å; Q82-W85 HydrophobicContact CG-CE3 4.42Å; Q82-W85 HydrophobicContact CG-CZ3 4.38Å; Q82-W85 PolarHBondContact O-N 2.89Å; W85-L88 WeakPolarHBondContact O-CB 3.44Å; W85-L88 PolarHBondContact O-N 3.37Å; W85-R89 WeakPolarHBondContact O-CG 3.36Å; W85-R89 PolarHBondContact O-N 2.91Å; W85-A118 PolarHBondContact NE1-O 3.32Å; W85-S121 WeakPolarHBondContact CZ2-O 3.41Å; W85-P123 HydrophobicContact CH2-CG 4.14Å; W85-P123 HydrophobicContact CZ2-CG 4.41Å; W85-P123 HydrophobicContact CZ3-CG 4.4Å; W85-I128 HydrophobicContact CB-CD1 4.22Å; W85-I128 HydrophobicContact CB-CG2 4.07Å; W85-I128 HydrophobicContact CG-CG2 4.45Å
86Q96Very high96.6Very high89 Ų8958.4 Ų58.442%0.41632%0.321SS..Hα-helixtrans-64-46170.4-64.1-62.711.700111Q82 I84 L88 R89 E90Q82-Q86 WeakPolarHBondContact O-CG 3.47Å; Q82-Q86 PolarHBondContact O-N 3.45Å; I84-Q86 VanDerWaalsContact C-N 3.34Å; I84-Q86 PolarHBondContact O-N 2.84Å; Q86-L88 PolarHBondContact O-N 3.16Å; Q86-R89 WeakPolarHBondContact O-CB 3.47Å; Q86-R89 PolarHBondContact O-N 3.18Å; Q86-E90 PolarHBondContact O-N 3.49Å
87A95.8Very high96.6Very high12 Ų1251.4 Ų51.410%0.09929%0.289CS..Hα-helixtrans-62.2-26.7176.900000113.9A83 I84 L102A83-A87 WeakPolarHBondContact O-CB 3.3Å; A83-A87 PolarHBondContact O-N 3.24Å; I84-A87 CarbonylContact O-C 3.58Å; I84-A87 PolarHBondContact O-N 3.37Å; I84-A87 VanDerWaalsContact O-N 3.15Å; A87-L102 HydrophobicContact CB-CD1 3.64Å
88L97.4Very high96.7Very high0 Ų050.1 Ų50.10%027%0.273CS..Hα-helixtrans-68.7-38170.7-68.5178.7000112.1I84 W85 Q86 E90 I91 L102 V119 I128 P129 C130 I133I84-L88 HydrophobicContact CG2-CG 4.49Å; I84-L88 WeakPolarHBondContact O-CG 3.46Å; I84-L88 PolarHBondContact O-N 3.5Å; W85-L88 WeakPolarHBondContact O-CB 3.44Å; W85-L88 PolarHBondContact O-N 3.37Å; Q86-L88 PolarHBondContact O-N 3.16Å; L88-E90 PolarHBondContact O-N 3.19Å; L88-I91 HydrophobicContact CD2-CD1 4.07Å; L88-I91 WeakPolarHBondContact O-CB 3.38Å; L88-I91 WeakPolarHBondContact O-CG1 3.39Å; L88-I91 PolarHBondContact O-N 2.97Å; L88-I91 VanDerWaalsContact O-N 3.07Å; L88-L102 HydrophobicContact CD2-CD2 3.7Å; L88-L102 HydrophobicContact CG-CD2 4.44Å; L88-V119 HydrophobicContact CD1-CG2 4.38Å; L88-V119 HydrophobicContact CD2-CG2 4.29Å; L88-I128 HydrophobicContact CB-CG2 3.95Å; L88-I128 HydrophobicContact CD1-CG2 3.8Å; L88-P129 HydrophobicContact CB-CG 4.5Å; L88-P129 WeakPolarHBondContact O-CD 3.42Å; L88-P129 WeakPolarHBondContact O-CG 3.37Å; L88-C130 HydrophobicContact CD1-CB 4.12Å; L88-I133 HydrophobicContact CD2-CD1 3.5Å; L88-I133 HydrophobicContact CD2-CG1 3.37Å
89R96.9Very high96.6Very high93 Ų9348.1 Ų48.135%0.35126%0.257SS..Hα-helixtrans-68.2-20.7-179.3-68.1173.271.1-1585.4113.1W85 Q86 I91 I128W85-R89 WeakPolarHBondContact O-CG 3.36Å; W85-R89 PolarHBondContact O-N 2.91Å; Q86-R89 WeakPolarHBondContact O-CB 3.47Å; Q86-R89 PolarHBondContact O-N 3.18Å; R89-I91 PolarHBondContact O-N 2.86Å; R89-I128 HydrophobicContact CG-CG1 4.31Å
90E96.2Very high96.6Very high132 Ų13245.4 Ų45.462%0.61724%0.237SC*.THydrogen-bonded Turntrans-78.43.8171.8-53.3-56.7137.900113.5Q86 L88Q86-E90 PolarHBondContact O-N 3.49Å; L88-E90 PolarHBondContact O-N 3.19Å
91I97.1Very high96.7Very high3 Ų346 Ų462%0.01524%0.241CC..SBendtrans-95.8111.9173.8-54.4171.8000106.8L88 R89 E95 R132 I133L88-I91 HydrophobicContact CD2-CD1 4.07Å; L88-I91 WeakPolarHBondContact O-CB 3.38Å; L88-I91 WeakPolarHBondContact O-CG1 3.39Å; L88-I91 PolarHBondContact O-N 2.97Å; L88-I91 VanDerWaalsContact O-N 3.07Å; R89-I91 PolarHBondContact O-N 2.86Å; I91-E95 HydrophobicContact CG2-CB 3.95Å; I91-R132 HydrophobicContact CG2-CB 4Å; I91-R132 HydrophobicContact CG2-CG 4.44Å; I91-R132 PolarHBondContact O-NH1 3.47Å; I91-I133 HydrophobicContact CD1-CD1 3.46Å; I91-I133 VanDerWaalsContact CD1-CD1 3.46Å
92D97.5Very high96.6Very high93 Ų9344.1 Ų44.150%0.49723%0.232SC..  trans-69.1165.2-174.2-77.9-34.4000113.2G94 E95 R132D92-G94 PolarHBondContact O-N 3.12Å; D92-E95 HydrophobicContact CB-CG 4.01Å; D92-E95 WeakPolarHBondContact O-CB 3.49Å; D92-E95 PolarHBondContact O-N 3.45Å; D92-R132 PolarHBondContact O-NE 2.76Å; D92-R132 PolarHBondContact O-NH1 3.36Å
93Y98.1Very high96.5Very high41 Ų4141.7 Ų41.716%0.16122%0.221CC..THydrogen-bonded Turntrans-56.6128.7172.4179.6-78.5000110.4Y60 E64 V65 E95 L156 E157Y60-Y93 HydrophobicContact CD2-CD2 4.15Å; Y60-Y93 AromaticContact CD2-CE2 3.82Å; Y60-Y93 HydrophobicContact CD2-CE2 3.82Å; Y60-Y93 AromaticContact CE2-CD2 3.95Å; Y60-Y93 HydrophobicContact CE2-CD2 3.95Å; Y60-Y93 AromaticContact CE2-CE2 3.69Å; Y60-Y93 HydrophobicContact CE2-CE2 3.69Å; E64-Y93 WeakPolarHBondContact O-CE2 3.17Å; V65-Y93 HydrophobicContact CB-CD1 4.44Å; V65-Y93 HydrophobicContact CG1-CD1 4.41Å; V65-Y93 HydrophobicContact CG1-CG 4.28Å; V65-Y93 HydrophobicContact CG2-CD1 4Å; V65-Y93 HydrophobicContact CG2-CE1 4.24Å; Y93-E95 PolarHBondContact O-N 2.88Å; Y93-L156 PolarHBondContact OH-O 3.11Å; Y93-E157 HydrophobicContact CD2-CG 4.04Å; Y93-E157 HydrophobicContact CE1-CB 4.47Å; Y93-E157 HydrophobicContact CE1-CG 4.41Å; Y93-E157 HydrophobicContact CE2-CG 3.69Å
94G97.9Very high96.4Very high32 Ų3244 Ų4433%0.3323%0.226SC..THydrogen-bonded Turntrans80.2-1.1-178.400000114.8D92 E157D92-G94 PolarHBondContact O-N 3.12Å; G94-E157 VanDerWaalsContact CA-O 3.27Å; G94-E157 WeakPolarHBondContact CA-O 3.31Å; G94-E157 PolarHBondContact N-OE2 3.42Å
95E97.9Very high96.1Very high104 Ų10450.1 Ų50.149%0.48625%0.249SC..  trans-96.2161.5171-60.6-160.9156.100112.1I91 D92 Y93 R132 I159I91-E95 HydrophobicContact CG2-CB 3.95Å; D92-E95 HydrophobicContact CB-CG 4.01Å; D92-E95 WeakPolarHBondContact O-CB 3.49Å; D92-E95 PolarHBondContact O-N 3.45Å; Y93-E95 PolarHBondContact O-N 2.88Å; E95-R132 WeakPolarHBondContact O-CD 3.32Å; E95-I159 WeakPolarHBondContact O-CD1 3.32Å
96L97.3Very high95.7Very high41 Ų4152.1 Ų52.122%0.21526%0.259CS..  trans-133160.4177.17690.1000110.5R132 L134 R138 I159 P160L96-R132 WeakPolarHBondContact CA-O 3.29Å; L96-L134 HydrophobicContact CD1-CD1 4.41Å; L96-L134 HydrophobicContact CD2-CD1 4.27Å; L96-R138 HydrophobicContact CD1-CG 4.42Å; L96-I159 HydrophobicContact CB-CG2 3.74Å; L96-I159 HydrophobicContact CD2-CG2 3.71Å; L96-I159 HydrophobicContact CG-CG2 4.38Å; L96-P160 HydrophobicContact CD2-CG 4.4Å
97S97Very high95.4Very high4 Ų455 Ų553%0.02828%0.277CS..EExtended strand (participates in β ladder)trans-140.4171.4163.9-168.10000110.4E101 R132 I133 L134S97-E101 VanDerWaalsContact CA-OE2 3.3Å; S97-E101 WeakPolarHBondContact CA-OE2 3.3Å; S97-E101 WeakPolarHBondContact OG-CB 3.3Å; S97-E101 PolarHBondContact OG-OE2 3.24Å; S97-R132 PolarHBondContact N-O 3.08Å; S97-I133 WeakPolarHBondContact O-CA 3.46Å; S97-L134 PolarHBondContact O-N 2.9Å
98T96.6Very high95Very high10 Ų1058 Ų586%0.06129%0.292CS..EExtended strand (participates in β ladder)trans-110.9158.8174.269.60000111.5G100 E101 L102 L134 G135T98-G100 PolarHBondContact O-N 3.36Å; T98-G100 VanDerWaalsContact O-N 3.13Å; T98-E101 PolarHBondContact N-OE2 3.37Å; T98-E101 PolarHBondContact O-N 3.38Å; T98-E101 WeakPolarHBondContact OG1-CG 3.49Å; T98-E101 PolarHBondContact OG1-N 2.68Å; T98-E101 PolarHBondContact OG1-OE2 3.25Å; T98-L102 WeakPolarHBondContact O-CB 3.43Å; T98-L102 PolarHBondContact O-N 2.88Å; T98-L134 VanDerWaalsContact CA-O 3.26Å; T98-L134 WeakPolarHBondContact CA-O 3.42Å; T98-G135 VanDerWaalsContact CG2-O 3.32Å; T98-G135 WeakPolarHBondContact CG2-O 3.4Å
99Y95.8Very high94.4Very high40 Ų4061.8 Ų61.816%0.15732%0.316CS..Hα-helixtrans-55.8-30.9172.9-61.8-80.6000113A103 V115 V119 I133 L134 T141Y99-A103 WeakPolarHBondContact O-CB 3.42Å; Y99-A103 PolarHBondContact O-N 3.34Å; Y99-A103 VanDerWaalsContact O-N 3.11Å; Y99-V115 HydrophobicContact CD1-CG1 4.4Å; Y99-V119 HydrophobicContact CD1-CG2 4.47Å; Y99-V119 HydrophobicContact CE1-CB 4.11Å; Y99-V119 HydrophobicContact CE1-CG1 4.08Å; Y99-V119 HydrophobicContact CE1-CG2 4.34Å; Y99-I133 HydrophobicContact CD1-CG2 3.59Å; Y99-I133 HydrophobicContact CD2-CG2 3.89Å; Y99-I133 HydrophobicContact CE1-CG2 3.53Å; Y99-I133 HydrophobicContact CE2-CG2 3.82Å; Y99-I133 HydrophobicContact CG-CG2 3.78Å; Y99-L134 WeakPolarHBondContact CD2-O 3.18Å; Y99-L134 PolarHBondContact N-O 3.34Å; Y99-T141 HydrophobicContact CE2-CG2 3.94Å; Y99-T141 WeakPolarHBondContact CE2-OG1 3.39Å; Y99-T141 PolarHBondContact OH-OG1 3.05Å
100G94.7Very high94Very high30 Ų3067 Ų6731%0.30934%0.341SS..Hα-helixtrans-70.1-48.9176.800000112.2T98 L102 A103 L104T98-G100 PolarHBondContact O-N 3.36Å; T98-G100 VanDerWaalsContact O-N 3.13Å; G100-L102 VanDerWaalsContact C-N 3.31Å; G100-L102 PolarHBondContact O-N 3.17Å; G100-A103 WeakPolarHBondContact O-CB 3.45Å; G100-A103 PolarHBondContact O-N 2.69Å; G100-L104 WeakPolarHBondContact O-CG 3.33Å; G100-L104 PolarHBondContact O-N 3.39Å
101E95.7Very high93.8Very high94 Ų9461.3 Ų61.344%0.43932%0.317SS..Hα-helixtrans-61.3-40.2176.4-72162.9168.700111.9S97 T98 A103 L104 R105S97-E101 VanDerWaalsContact CA-OE2 3.3Å; S97-E101 WeakPolarHBondContact CA-OE2 3.3Å; S97-E101 WeakPolarHBondContact OG-CB 3.3Å; S97-E101 PolarHBondContact OG-OE2 3.24Å; T98-E101 PolarHBondContact N-OE2 3.37Å; T98-E101 PolarHBondContact O-N 3.38Å; T98-E101 WeakPolarHBondContact OG1-CG 3.49Å; T98-E101 PolarHBondContact OG1-N 2.68Å; T98-E101 PolarHBondContact OG1-OE2 3.25Å; E101-A103 VanDerWaalsContact C-N 3.34Å; E101-A103 PolarHBondContact O-N 3.3Å; E101-L104 WeakPolarHBondContact O-CB 3.05Å; E101-L104 PolarHBondContact O-N 3.06Å; E101-R105 WeakPolarHBondContact O-CB 3.4Å; E101-R105 PolarHBondContact O-N 2.75Å
102L94.5Very high93.6Very high0 Ų064.1 Ų64.10%033%0.334CS..Hα-helixtrans-65.3-37.7176.3-170.557.7000111.9I84 A87 L88 T98 G100 R105 I106 V115 V119 I133I84-L102 HydrophobicContact CD1-CG 4.46Å; I84-L102 HydrophobicContact CG2-CD2 4.13Å; A87-L102 HydrophobicContact CB-CD1 3.64Å; L88-L102 HydrophobicContact CD2-CD2 3.7Å; L88-L102 HydrophobicContact CG-CD2 4.44Å; T98-L102 WeakPolarHBondContact O-CB 3.43Å; T98-L102 PolarHBondContact O-N 2.88Å; G100-L102 VanDerWaalsContact C-N 3.31Å; G100-L102 PolarHBondContact O-N 3.17Å; L102-R105 PolarHBondContact O-N 2.81Å; L102-I106 PolarHBondContact O-N 2.89Å; L102-V115 HydrophobicContact CB-CG1 4.02Å; L102-V115 HydrophobicContact CD2-CG1 3.64Å; L102-V115 HydrophobicContact CG-CG1 3.84Å; L102-V119 HydrophobicContact CD2-CG2 3.62Å; L102-I133 HydrophobicContact CD2-CD1 4.16Å
103A94.4Very high93.4Very high0 Ų071 Ų710%035%0.353CS..Hα-helixtrans-65.9-35.917300000112.8Y99 G100 E101 I106 N108 V112 V115Y99-A103 WeakPolarHBondContact O-CB 3.42Å; Y99-A103 PolarHBondContact O-N 3.34Å; Y99-A103 VanDerWaalsContact O-N 3.11Å; G100-A103 WeakPolarHBondContact O-CB 3.45Å; G100-A103 PolarHBondContact O-N 2.69Å; E101-A103 VanDerWaalsContact C-N 3.34Å; E101-A103 PolarHBondContact O-N 3.3Å; A103-I106 VanDerWaalsContact O-CG1 3.3Å; A103-I106 WeakPolarHBondContact O-CG1 3.47Å; A103-N108 CarbonylContact O-C 3.52Å; A103-N108 PolarHBondContact O-N 3.4Å; A103-V112 HydrophobicContact CB-CG2 3.89Å; A103-V115 HydrophobicContact CB-CG2 3.92Å
104L93.9Very high93.2Very high104 Ų10471.5 Ų71.555%0.54537%0.366SS..Hα-helixtrans-66.4-44.5172.1-66.7174.6000111.3G100 E101 I106 N107 P109G100-L104 WeakPolarHBondContact O-CG 3.33Å; G100-L104 PolarHBondContact O-N 3.39Å; E101-L104 WeakPolarHBondContact O-CB 3.05Å; E101-L104 PolarHBondContact O-N 3.06Å; L104-I106 VanDerWaalsContact C-N 3.25Å; L104-I106 PolarHBondContact O-N 3.41Å; L104-N107 WeakPolarHBondContact O-CA 3.47Å; L104-N107 PolarHBondContact O-N 3.28Å; L104-P109 HydrophobicContact CD2-CB 3.71Å; L104-P109 HydrophobicContact CD2-CG 3.74Å
105R90.8Very high93.1Very high128 Ų12870 Ų7048%0.48335%0.35SS..Hα-helixtrans-60-33.3-177.9-173.3176-74.1-176.2-5.5113E101 L102 N107E101-R105 WeakPolarHBondContact O-CB 3.4Å; E101-R105 PolarHBondContact O-N 2.75Å; L102-R105 PolarHBondContact O-N 2.81Å; R105-N107 VanDerWaalsContact C-N 3.28Å; R105-N107 PolarHBondContact O-N 3.22Å
106I88.5Confident92.9Very high45 Ų4566.2 Ų66.223%0.23134%0.339CS..THydrogen-bonded Turntrans-88.513.4175.468.6-177.6000113.7F80 I84 L102 A103 L104 N108 V115F80-I106 HydrophobicContact CE2-CD1 3.85Å; F80-I106 HydrophobicContact CZ-CD1 4.21Å; I84-I106 HydrophobicContact CD1-CD1 3.49Å; I84-I106 VanDerWaalsContact CD1-CD1 3.49Å; I84-I106 HydrophobicContact CD1-CG2 3.97Å; L102-I106 PolarHBondContact O-N 2.89Å; A103-I106 VanDerWaalsContact O-CG1 3.3Å; A103-I106 WeakPolarHBondContact O-CG1 3.47Å; L104-I106 VanDerWaalsContact C-N 3.25Å; L104-I106 PolarHBondContact O-N 3.41Å; I106-N108 HydrophobicContact CD1-CB 4.46Å; I106-N108 HydrophobicContact CG1-CB 4.16Å; I106-N108 PolarHBondContact O-N 3.26Å; I106-V115 HydrophobicContact CD1-CG2 3.58Å
107N89Confident92.7Very high150 Ų15066.1 Ų66.180%0.80235%0.349SS*.THydrogen-bonded Turntrans55.932-177.3-62-53.2000114.1L104 R105L104-N107 WeakPolarHBondContact O-CA 3.47Å; L104-N107 PolarHBondContact O-N 3.28Å; R105-N107 VanDerWaalsContact C-N 3.28Å; R105-N107 PolarHBondContact O-N 3.22Å
108N88.4Confident92.6Very high74 Ų7466.1 Ų66.140%0.39635%0.349SS..  trans-136.572.8175.3-163.9-17.8000111.8A103 I106 K110 A111A103-N108 CarbonylContact O-C 3.52Å; A103-N108 PolarHBondContact O-N 3.4Å; I106-N108 HydrophobicContact CD1-CB 4.46Å; I106-N108 HydrophobicContact CG1-CB 4.16Å; I106-N108 PolarHBondContact O-N 3.26Å; N108-K110 PolarHBondContact O-N 3.49Å; N108-A111 HydrophobicContact CB-CB 3.92Å; N108-A111 WeakPolarHBondContact O-CB 3.45Å; N108-A111 PolarHBondContact O-N 3.07Å; N108-A111 WeakPolarHBondContact OD1-CB 3.3Å; N108-A111 PolarHBondContact OD1-N 3.32Å
109P84.3Confident92.6Very high79 Ų7965.9 Ų65.951%0.51335%0.347SS..G310 helixtrans-57.4-26.5-175.2-21.229.4000114.2L104 A111L104-P109 HydrophobicContact CD2-CB 3.71Å; L104-P109 HydrophobicContact CD2-CG 3.74Å; P109-A111 VanDerWaalsContact C-N 3.33Å
110K89.3Confident92.5Very high202 Ų20265.1 Ų65.188%0.87835%0.351SS*.G310 helixtrans-82.5-11-179.4-65.2-177.2179.7178.40112.9N108 V112N108-K110 PolarHBondContact O-N 3.49Å; K110-V112 VanDerWaalsContact C-N 3.32Å; K110-V112 PolarHBondContact O-N 2.85Å
111A91Very high92.5Very high13 Ų1366.5 Ų66.511%0.10736%0.356CS..G310 helixtrans-87.917-174.800000114.7N108 P109 R113 A114 V115N108-A111 HydrophobicContact CB-CB 3.92Å; N108-A111 WeakPolarHBondContact O-CB 3.45Å; N108-A111 PolarHBondContact O-N 3.07Å; N108-A111 WeakPolarHBondContact OD1-CB 3.3Å; N108-A111 PolarHBondContact OD1-N 3.32Å; P109-A111 VanDerWaalsContact C-N 3.33Å; A111-R113 PolarHBondContact O-N 3.35Å; A111-R113 VanDerWaalsContact O-N 3.08Å; A111-A114 HydrophobicContact CB-CB 4.28Å; A111-A114 CarbonylContact O-C 3.59Å; A111-A114 WeakPolarHBondContact O-CA 3.27Å; A111-A114 WeakPolarHBondContact O-CB 3.45Å; A111-A114 PolarHBondContact O-N 2.86Å; A111-V115 WeakPolarHBondContact O-CG2 3.36Å; A111-V115 PolarHBondContact O-N 3.47Å
112V93.2Very high92.5Very high62 Ų6262.7 Ų62.738%0.37634%0.339SS..Hα-helixtrans-49-41.9-178-179.10000112.9A103 K110 V115 G116A103-V112 HydrophobicContact CB-CG2 3.89Å; K110-V112 VanDerWaalsContact C-N 3.32Å; K110-V112 PolarHBondContact O-N 2.85Å; V112-V115 PolarHBondContact O-N 3.19Å; V112-G116 PolarHBondContact O-N 2.81Å
113R92.5Very high92.6Very high237 Ų23763.3 Ų63.389%0.89434%0.343SS*.Hα-helixtrans-66.3-41.3177.1-174.2176.9-179.6175.70.3112.6A111 G116 G117A111-R113 PolarHBondContact O-N 3.35Å; A111-R113 VanDerWaalsContact O-N 3.08Å; R113-G116 PolarHBondContact O-N 3.44Å; R113-G117 PolarHBondContact O-N 2.81Å
114A94.6Very high92.7Very high52 Ų5263.3 Ų63.343%0.4334%0.343SS..Hα-helixtrans-68.4-40.5177.800000111F80 A111 G116 G117 A118F80-A114 HydrophobicContact CE1-CB 3.97Å; F80-A114 HydrophobicContact CZ-CB 3.9Å; A111-A114 HydrophobicContact CB-CB 4.28Å; A111-A114 CarbonylContact O-C 3.59Å; A111-A114 WeakPolarHBondContact O-CA 3.27Å; A111-A114 WeakPolarHBondContact O-CB 3.45Å; A111-A114 PolarHBondContact O-N 2.86Å; A114-G116 VanDerWaalsContact C-N 3.35Å; A114-G116 PolarHBondContact O-N 2.97Å; A114-G117 PolarHBondContact O-N 3.21Å; A114-A118 PolarHBondContact O-N 3.14Å
115V95.6Very high92.9Very high0 Ų058.6 Ų58.60%032%0.319CS..Hα-helixtrans-56.4-49170.6173.10000110.4F80 I84 Y99 L102 A103 I106 A111 V112 G117 A118 V119F80-V115 HydrophobicContact CZ-CG2 4.22Å; I84-V115 HydrophobicContact CD1-CB 4.4Å; I84-V115 HydrophobicContact CD1-CG1 4.22Å; I84-V115 HydrophobicContact CD1-CG2 3.85Å; Y99-V115 HydrophobicContact CD1-CG1 4.4Å; L102-V115 HydrophobicContact CB-CG1 4.02Å; L102-V115 HydrophobicContact CD2-CG1 3.64Å; L102-V115 HydrophobicContact CG-CG1 3.84Å; A103-V115 HydrophobicContact CB-CG2 3.92Å; I106-V115 HydrophobicContact CD1-CG2 3.58Å; A111-V115 WeakPolarHBondContact O-CG2 3.36Å; A111-V115 PolarHBondContact O-N 3.47Å; V112-V115 PolarHBondContact O-N 3.19Å; V115-G117 VanDerWaalsContact C-N 3.28Å; V115-G117 PolarHBondContact O-N 3.11Å; V115-A118 PolarHBondContact O-N 3.21Å; V115-A118 VanDerWaalsContact O-N 3.11Å; V115-V119 HydrophobicContact CG1-CG2 4.09Å; V115-V119 WeakPolarHBondContact O-CB 3.36Å; V115-V119 VanDerWaalsContact O-CG2 3.3Å; V115-V119 WeakPolarHBondContact O-CG2 3.46Å; V115-V119 PolarHBondContact O-N 2.96Å
116G94.1Very high93.2Very high25 Ų2552.5 Ų52.526%0.25830%0.296SS..Hα-helixtrans-56.7-41176.300000113.1V112 R113 A114 G120V112-G116 PolarHBondContact O-N 2.81Å; R113-G116 PolarHBondContact O-N 3.44Å; A114-G116 VanDerWaalsContact C-N 3.35Å; A114-G116 PolarHBondContact O-N 2.97Å; G116-G120 PolarHBondContact O-N 3.22Å
117G93.7Very high93.7Very high40 Ų4050.7 Ų50.741%0.41229%0.287SS..Hα-helixtrans-60.6-50.5171.900000112.6R113 A114 V115 G120 S121R113-G117 PolarHBondContact O-N 2.81Å; A114-G117 PolarHBondContact O-N 3.21Å; V115-G117 VanDerWaalsContact C-N 3.28Å; V115-G117 PolarHBondContact O-N 3.11Å; G117-G120 CarbonylContact O-C 3.5Å; G117-G120 WeakPolarHBondContact O-CA 3.45Å; G117-G120 PolarHBondContact O-N 2.65Å; G117-S121 PolarHBondContact O-N 3.45Å; G117-S121 PolarHBondContact O-OG 3.13Å; G117-S121 VanDerWaalsContact O-OG 3.05Å
118A95.3Very high94.1Very high4 Ų443.7 Ų43.73%0.03325%0.249CC..Hα-helixtrans-66.1-41.4-178.500000113.7F80 Q81 I84 W85 A114 V115 G120 S121 N122F80-A118 HydrophobicContact CD1-CB 4.1Å; F80-A118 HydrophobicContact CE1-CB 3.77Å; Q81-A118 HydrophobicContact CG-CB 3.95Å; I84-A118 HydrophobicContact CB-CB 3.97Å; I84-A118 HydrophobicContact CG1-CB 3.77Å; I84-A118 HydrophobicContact CG2-CB 3.95Å; W85-A118 PolarHBondContact NE1-O 3.32Å; A114-A118 PolarHBondContact O-N 3.14Å; V115-A118 PolarHBondContact O-N 3.21Å; V115-A118 VanDerWaalsContact O-N 3.11Å; A118-G120 VanDerWaalsContact C-N 3.29Å; A118-S121 PolarHBondContact O-N 3.21Å; A118-S121 VanDerWaalsContact O-N 3.16Å; A118-N122 PolarHBondContact O-N 3.3Å
119V96Very high94.6Very high5 Ų540.2 Ų40.23%0.0323%0.23CC..Hα-helixtrans-60-44.5171.3173.60000109.8I84 L88 Y99 L102 V115 S121 N122 C130 I133I84-V119 HydrophobicContact CG2-CG2 3.8Å; L88-V119 HydrophobicContact CD1-CG2 4.38Å; L88-V119 HydrophobicContact CD2-CG2 4.29Å; Y99-V119 HydrophobicContact CD1-CG2 4.47Å; Y99-V119 HydrophobicContact CE1-CB 4.11Å; Y99-V119 HydrophobicContact CE1-CG1 4.08Å; Y99-V119 HydrophobicContact CE1-CG2 4.34Å; L102-V119 HydrophobicContact CD2-CG2 3.62Å; V115-V119 HydrophobicContact CG1-CG2 4.09Å; V115-V119 WeakPolarHBondContact O-CB 3.36Å; V115-V119 VanDerWaalsContact O-CG2 3.3Å; V115-V119 WeakPolarHBondContact O-CG2 3.46Å; V115-V119 PolarHBondContact O-N 2.96Å; V119-S121 VanDerWaalsContact C-N 3.26Å; V119-S121 PolarHBondContact O-N 2.86Å; V119-N122 VanDerWaalsContact O-CB 3.3Å; V119-N122 WeakPolarHBondContact O-CB 3.44Å; V119-N122 PolarHBondContact O-N 3.19Å; V119-C130 HydrophobicContact CG1-CB 3.81Å; V119-I133 HydrophobicContact CG1-CB 4.26Å; V119-I133 HydrophobicContact CG1-CG1 4.17Å
120G93.3Very high95.2Very high23 Ų2337 Ų3724%0.23721%0.209CC..Hα-helixtrans-63-30.3175.600000113.4G116 G117 A118 N122 R172G116-G120 PolarHBondContact O-N 3.22Å; G117-G120 CarbonylContact O-C 3.5Å; G117-G120 WeakPolarHBondContact O-CA 3.45Å; G117-G120 PolarHBondContact O-N 2.65Å; A118-G120 VanDerWaalsContact C-N 3.29Å; G120-N122 VanDerWaalsContact C-N 3.3Å; G120-N122 PolarHBondContact O-N 2.95Å; G120-R172 PolarHBondContact O-NH1 2.91Å; G120-R172 PolarHBondContact O-NH2 3.14Å
121S93.9Very high95.6Very high60 Ų6027.3 Ų27.342%0.4217%0.168SC..THydrogen-bonded Turntrans-85.25.8178.1-61.30000114.3W85 G117 A118 V119 P123W85-S121 WeakPolarHBondContact CZ2-O 3.41Å; G117-S121 PolarHBondContact O-N 3.45Å; G117-S121 PolarHBondContact O-OG 3.13Å; G117-S121 VanDerWaalsContact O-OG 3.05Å; A118-S121 PolarHBondContact O-N 3.21Å; A118-S121 VanDerWaalsContact O-N 3.16Å; V119-S121 VanDerWaalsContact C-N 3.26Å; V119-S121 PolarHBondContact O-N 2.86Å; S121-P123 VanDerWaalsContact O-CD 3.25Å; S121-P123 WeakPolarHBondContact O-CD 3.38Å
122N96.1Very high95.9Very high13 Ų1327.1 Ų27.17%0.0716%0.164CC..  trans-55.3118177.5174.424.8000111.3A118 V119 G120 I124 I128 C130A118-N122 PolarHBondContact O-N 3.3Å; V119-N122 VanDerWaalsContact O-CB 3.3Å; V119-N122 WeakPolarHBondContact O-CB 3.44Å; V119-N122 PolarHBondContact O-N 3.19Å; G120-N122 VanDerWaalsContact C-N 3.3Å; G120-N122 PolarHBondContact O-N 2.95Å; N122-I124 PolarHBondContact ND2-O 2.91Å; N122-I124 PolarHBondContact OD1-N 2.94Å; N122-I128 WeakPolarHBondContact ND2-CB 3.44Å; N122-I128 PolarHBondContact ND2-O 2.97Å; N122-I128 WeakPolarHBondContact OD1-CB 3.13Å; N122-C130 HydrophobicContact CB-CB 4.22Å; N122-C130 PolarHBondContact ND2-SG 3.42Å
123P96.1Very high96.1Very high14 Ų1424.2 Ų24.29%0.09115%0.146CC..SBendtrans-81.9-20.1-178.929.1-30.5000113.6H27 I28 P75 W85 S121H27-P123 CarbonylContact C-O 3.57Å; H27-P123 WeakPolarHBondContact CA-O 3.04Å; H27-P123 WeakPolarHBondContact CD2-CB 3.41Å; I28-P123 PolarHBondContact N-O 3.15Å; P75-P123 HydrophobicContact CB-CG 3.56Å; W85-P123 HydrophobicContact CH2-CG 4.14Å; W85-P123 HydrophobicContact CZ2-CG 4.41Å; W85-P123 HydrophobicContact CZ3-CG 4.4Å; S121-P123 VanDerWaalsContact O-CD 3.25Å; S121-P123 WeakPolarHBondContact O-CD 3.38Å
124I97.8Very high96.2Very high0 Ų012.9 Ų12.90%010%0.104CC..BIsolated β-bridgetrans-115.275.2-173.1-50.8175.3000108.7I25 T26 I28 L73 P75 N122 I127 I128I25-I124 HydrophobicContact CG2-CD1 4.44Å; I25-I124 HydrophobicContact CG2-CG2 3.96Å; I25-I124 VanDerWaalsContact O-CD1 3.27Å; I25-I124 WeakPolarHBondContact O-CD1 3.44Å; T26-I124 VanDerWaalsContact O-CG1 3.26Å; T26-I124 WeakPolarHBondContact O-CG1 3.4Å; I28-I124 HydrophobicContact CB-CG2 4.47Å; I28-I124 HydrophobicContact CD1-CG2 3.92Å; I28-I124 HydrophobicContact CG1-CG2 3.91Å; L73-I124 HydrophobicContact CB-CD1 3.97Å; L73-I124 HydrophobicContact CD2-CD1 4.28Å; L73-I124 HydrophobicContact CD2-CG2 4.34Å; P75-I124 HydrophobicContact CB-CD1 3.91Å; P75-I124 HydrophobicContact CB-CG1 4.37Å; P75-I124 HydrophobicContact CG-CD1 4.31Å; N122-I124 PolarHBondContact ND2-O 2.91Å; N122-I124 PolarHBondContact OD1-N 2.94Å; I124-I127 HydrophobicContact CG2-CB 3.9Å; I124-I127 HydrophobicContact CG2-CD1 4.4Å; I124-I127 HydrophobicContact CG2-CG2 4.34Å; I124-I128 HydrophobicContact CB-CD1 3.87Å; I124-I128 HydrophobicContact CB-CG1 4.1Å; I124-I128 HydrophobicContact CD1-CD1 4.13Å; I124-I128 HydrophobicContact CG1-CD1 4.27Å; I124-I128 WeakPolarHBondContact O-CB 3.45Å; I124-I128 PolarHBondContact O-N 3.36Å
125S97.2Very high96.2Very high5 Ų510.8 Ų10.84%0.0359%0.087CC..THydrogen-bonded Turntrans-57.5155.6179.5-65.10000112.8I28 F30 I127I28-S125 VanDerWaalsContact O-CB 3.31Å; I28-S125 WeakPolarHBondContact O-CB 3.49Å; I28-S125 PolarHBondContact O-N 3.23Å; I28-S125 PolarHBondContact O-OG 2.99Å; F30-S125 VanDerWaalsContact CE2-CB 3.48Å; S125-I127 PolarHBondContact O-N 3.39Å
126I97.9Very high96Very high0 Ų019.4 Ų19.40%012%0.124CC..THydrogen-bonded Turntrans68.2-54.8-177.4-55.5175.6000112.8V13 L16 F30 F57 Y60 F61 F68 L153V13-I126 HydrophobicContact CG2-CD1 4.41Å; L16-I126 HydrophobicContact CD1-CD1 3.81Å; L16-I126 HydrophobicContact CD2-CD1 4.47Å; F30-I126 HydrophobicContact CE1-CD1 4.2Å; F30-I126 HydrophobicContact CZ-CD1 4.11Å; F30-I126 HydrophobicContact CZ-CG1 3.94Å; F57-I126 HydrophobicContact CE1-CB 4.32Å; F57-I126 HydrophobicContact CE1-CG2 3.91Å; F57-I126 HydrophobicContact CZ-CB 4.43Å; F57-I126 HydrophobicContact CZ-CG2 4.47Å; Y60-I126 HydrophobicContact CD1-CG2 4.02Å; Y60-I126 HydrophobicContact CE1-CG2 3.54Å; F61-I126 HydrophobicContact CZ-CD1 3.87Å; F68-I126 HydrophobicContact CE2-CG2 4.2Å; F68-I126 HydrophobicContact CZ-CG2 4.04Å; I126-L153 HydrophobicContact CD1-CD2 4.19Å; I126-L153 HydrophobicContact CG1-CD1 4.06Å; I126-L153 HydrophobicContact CG1-CD2 4.25Å
127I98.5Very high96Very high7 Ų723.4 Ų23.44%0.03614%0.14CC..THydrogen-bonded Turntrans-69.5-45.8-179.9-63.9-177.7000111.6I28 V53 F57 F68 I71 L73 I124 S125 P129I28-I127 HydrophobicContact CD1-CD1 3.41Å; I28-I127 VanDerWaalsContact CD1-CD1 3.41Å; I28-I127 HydrophobicContact CD1-CG1 3.86Å; V53-I127 HydrophobicContact CG1-CD1 4.36Å; V53-I127 HydrophobicContact CG2-CD1 4.36Å; F57-I127 HydrophobicContact CE1-CD1 4.28Å; F57-I127 HydrophobicContact CE1-CG1 3.86Å; F57-I127 HydrophobicContact CZ-CD1 4.33Å; F57-I127 HydrophobicContact CZ-CG1 4.15Å; F68-I127 HydrophobicContact CB-CB 4.41Å; F68-I127 HydrophobicContact CB-CG1 4.36Å; F68-I127 HydrophobicContact CB-CG2 3.71Å; F68-I127 HydrophobicContact CD1-CD1 4.49Å; F68-I127 HydrophobicContact CD1-CG1 3.95Å; F68-I127 HydrophobicContact CD2-CB 4.32Å; F68-I127 HydrophobicContact CD2-CG1 4.23Å; F68-I127 HydrophobicContact CD2-CG2 4.42Å; F68-I127 HydrophobicContact CE1-CG1 4.27Å; F68-I127 HydrophobicContact CG-CB 4.26Å; F68-I127 HydrophobicContact CG-CG1 3.92Å; F68-I127 HydrophobicContact CG-CG2 4.11Å; I71-I127 HydrophobicContact CD1-CD1 3.78Å; I71-I127 HydrophobicContact CG2-CD1 4.24Å; L73-I127 HydrophobicContact CD1-CG2 3.57Å; L73-I127 HydrophobicContact CD2-CD1 4.5Å; L73-I127 HydrophobicContact CD2-CG2 3.77Å; L73-I127 HydrophobicContact CG-CG2 4.28Å; I124-I127 HydrophobicContact CG2-CB 3.9Å; I124-I127 HydrophobicContact CG2-CD1 4.4Å; I124-I127 HydrophobicContact CG2-CG2 4.34Å; S125-I127 PolarHBondContact O-N 3.39Å; I127-P129 WeakPolarHBondContact O-CD 3.32Å
128I98.2Very high96Very high2 Ų227.8 Ų27.81%0.0114%0.144CC..SBendtrans-89.6108.9163.3-59.5175.7000105.2L73 P75 W85 L88 R89 N122 I124 C130L73-I128 HydrophobicContact CD1-CG1 4.16Å; P75-I128 HydrophobicContact CB-CD1 4.3Å; P75-I128 HydrophobicContact CG-CD1 4.14Å; W85-I128 HydrophobicContact CB-CD1 4.22Å; W85-I128 HydrophobicContact CB-CG2 4.07Å; W85-I128 HydrophobicContact CG-CG2 4.45Å; L88-I128 HydrophobicContact CB-CG2 3.95Å; L88-I128 HydrophobicContact CD1-CG2 3.8Å; R89-I128 HydrophobicContact CG-CG1 4.31Å; N122-I128 WeakPolarHBondContact ND2-CB 3.44Å; N122-I128 PolarHBondContact ND2-O 2.97Å; N122-I128 WeakPolarHBondContact OD1-CB 3.13Å; I124-I128 HydrophobicContact CB-CD1 3.87Å; I124-I128 HydrophobicContact CB-CG1 4.1Å; I124-I128 HydrophobicContact CD1-CD1 4.13Å; I124-I128 HydrophobicContact CG1-CD1 4.27Å; I124-I128 WeakPolarHBondContact O-CB 3.45Å; I124-I128 PolarHBondContact O-N 3.36Å; I128-C130 VanDerWaalsContact C-N 3.27Å; I128-C130 PolarHBondContact O-N 3.05Å
129P97.8Very high95.9Very high1 Ų129.4 Ų29.41%0.00615%0.153CC..  trans-85.163.8-15735.6-40.2000112.7L88 I127 H131 R132L88-P129 HydrophobicContact CB-CG 4.5Å; L88-P129 WeakPolarHBondContact O-CD 3.42Å; L88-P129 WeakPolarHBondContact O-CG 3.37Å; I127-P129 WeakPolarHBondContact O-CD 3.32Å; P129-H131 PolarHBondContact O-N 3.17Å; P129-R132 HydrophobicContact CB-CG 3.92Å; P129-R132 WeakPolarHBondContact O-CB 3.38Å; P129-R132 PolarHBondContact O-N 3.48Å; P129-R132 VanDerWaalsContact O-N 3.14Å
130C97Very high95.8Very high11 Ų1129.6 Ų29.67%0.07415%0.154CC..G310 helixtrans-65.3-18.617862.30000113.4L88 V119 N122 I128 R132 I133L88-C130 HydrophobicContact CD1-CB 4.12Å; V119-C130 HydrophobicContact CG1-CB 3.81Å; N122-C130 HydrophobicContact CB-CB 4.22Å; N122-C130 PolarHBondContact ND2-SG 3.42Å; I128-C130 VanDerWaalsContact C-N 3.27Å; I128-C130 PolarHBondContact O-N 3.05Å; C130-R132 VanDerWaalsContact C-N 3.28Å; C130-R132 PolarHBondContact O-N 3.15Å; C130-I133 PolarHBondContact O-N 3.34Å
131H97Very high95.6Very high0 Ų030.3 Ų30.30%015%0.154CC..G310 helixtrans-66.9-27.6173.458.3-74.2000112.7Y60 P129 I133 F143 K150 L153 L154 E157Y60-H131 PolarHBondContact OH-NE2 3.07Å; P129-H131 PolarHBondContact O-N 3.17Å; H131-I133 PolarHBondContact O-N 3.06Å; H131-F143 HydrophobicContact CB-CD2 4.41Å; H131-F143 HydrophobicContact CB-CE2 3.62Å; H131-F143 HydrophobicContact CB-CZ 3.82Å; H131-K150 HydrophobicContact CB-CG 4.46Å; H131-K150 VanDerWaalsContact O-CE 3.3Å; H131-K150 WeakPolarHBondContact O-CE 3.36Å; H131-L153 HydrophobicContact CB-CB 4.41Å; H131-L153 HydrophobicContact CB-CD1 4.04Å; H131-L154 WeakPolarHBondContact O-CD2 3.43Å; H131-E157 IonicContact CD2-OE1 3.49Å; H131-E157 IonicContact CE1-OE1 3.51Å; H131-E157 IonicContact NE2-OE1 2.75Å; H131-E157 PolarHBondContact NE2-OE1 3.42Å; H131-E157 IonicContact NE2-OE2 2.78Å
132R97.9Very high95.3Very high9 Ų929.9 Ų29.93%0.03416%0.159CC..G310 helixtrans-70.6-7.8176.5-60.5-179-173.1148.14.4113.3I91 D92 E95 L96 S97 P129 C130 E157 I159I91-R132 HydrophobicContact CG2-CB 4Å; I91-R132 HydrophobicContact CG2-CG 4.44Å; I91-R132 PolarHBondContact O-NH1 3.47Å; D92-R132 PolarHBondContact O-NE 2.76Å; D92-R132 PolarHBondContact O-NH1 3.36Å; E95-R132 WeakPolarHBondContact O-CD 3.32Å; L96-R132 WeakPolarHBondContact CA-O 3.29Å; S97-R132 PolarHBondContact N-O 3.08Å; P129-R132 HydrophobicContact CB-CG 3.92Å; P129-R132 WeakPolarHBondContact O-CB 3.38Å; P129-R132 PolarHBondContact O-N 3.48Å; P129-R132 VanDerWaalsContact O-N 3.14Å; C130-R132 VanDerWaalsContact C-N 3.28Å; C130-R132 PolarHBondContact O-N 3.15Å; R132-E157 IonicContact CZ-OE1 3.69Å; R132-E157 IonicContact CZ-OE2 3.58Å; R132-E157 IonicContact NE-OE1 3.31Å; R132-E157 PolarHBondContact NE-OE1 3.32Å; R132-E157 IonicContact NE-OE2 3.4Å; R132-E157 PolarHBondContact NE-OE2 3.46Å; R132-E157 VanDerWaalsContact NH2-CD 3.34Å; R132-E157 IonicContact NH2-OE1 3.79Å; R132-E157 PolarHBondContact NH2-OE1 3.17Å; R132-E157 IonicContact NH2-OE2 2.87Å; R132-E157 PolarHBondContact NH2-OE2 3.12Å; R132-I159 HydrophobicContact CG-CD1 3.95Å
133I97.3Very high95.1Very high0 Ų029.8 Ų29.80%016%0.158CC..EExtended strand (participates in β ladder)trans-90.2122.5177.3-54.7-57.2000111.6L88 I91 S97 Y99 L102 V119 C130 H131 K150L88-I133 HydrophobicContact CD2-CD1 3.5Å; L88-I133 HydrophobicContact CD2-CG1 3.37Å; I91-I133 HydrophobicContact CD1-CD1 3.46Å; I91-I133 VanDerWaalsContact CD1-CD1 3.46Å; S97-I133 WeakPolarHBondContact O-CA 3.46Å; Y99-I133 HydrophobicContact CD1-CG2 3.59Å; Y99-I133 HydrophobicContact CD2-CG2 3.89Å; Y99-I133 HydrophobicContact CE1-CG2 3.53Å; Y99-I133 HydrophobicContact CE2-CG2 3.82Å; Y99-I133 HydrophobicContact CG-CG2 3.78Å; L102-I133 HydrophobicContact CD2-CD1 4.16Å; V119-I133 HydrophobicContact CG1-CB 4.26Å; V119-I133 HydrophobicContact CG1-CG1 4.17Å; C130-I133 PolarHBondContact O-N 3.34Å; H131-I133 PolarHBondContact O-N 3.06Å; I133-K150 PolarHBondContact O-NZ 3.32Å
134L96Very high94.6Very high0 Ų029.9 Ų29.90%016%0.162CC..EExtended strand (participates in β ladder)trans-117.4170179.1-60.9177.9000112.2L96 S97 T98 Y99 R138 L140 L154L96-L134 HydrophobicContact CD1-CD1 4.41Å; L96-L134 HydrophobicContact CD2-CD1 4.27Å; S97-L134 PolarHBondContact O-N 2.9Å; T98-L134 VanDerWaalsContact CA-O 3.26Å; T98-L134 WeakPolarHBondContact CA-O 3.42Å; Y99-L134 WeakPolarHBondContact CD2-O 3.18Å; Y99-L134 PolarHBondContact N-O 3.34Å; L134-R138 HydrophobicContact CD1-CB 3.97Å; L134-L140 HydrophobicContact CD2-CD2 3.97Å; L134-L154 HydrophobicContact CD2-CD1 4.07Å
135G94.1Very high94.2Very high7 Ų730 Ų307%0.07216%0.163CC..  trans-64.7168.8166.400000112.1T98 D137 R138 T139T98-G135 VanDerWaalsContact CG2-O 3.32Å; T98-G135 WeakPolarHBondContact CG2-O 3.4Å; G135-D137 PolarHBondContact O-N 3.48Å; G135-D137 VanDerWaalsContact O-N 3.14Å; G135-R138 WeakPolarHBondContact O-CA 3.46Å; G135-R138 PolarHBondContact O-N 3.2Å; G135-T139 PolarHBondContact N-O 3.44Å
136K91.9Very high93.9Very high181 Ų18130 Ų3079%0.78716%0.163SC*.THydrogen-bonded Turntrans-50.6-41.3-176-175.2-178.1176.6-174.30113.4R138K136-R138 VanDerWaalsContact C-N 3.3Å; K136-R138 PolarHBondContact O-N 2.67Å
137D92.4Very high93.7Very high110 Ų11030.2 Ų30.259%0.58817%0.165SC*.THydrogen-bonded Turntrans-97.329.3-179-51.6-39.4000112G135 T139 I162G135-D137 PolarHBondContact O-N 3.48Å; G135-D137 VanDerWaalsContact O-N 3.14Å; D137-T139 HydrophobicContact CB-CG2 4.41Å; D137-T139 PolarHBondContact O-N 3.19Å; D137-I162 WeakPolarHBondContact O-CD1 3.39Å
138R94.2Very high93.4Very high131 Ų13136.2 Ų36.249%0.49419%0.193SC..SBendtrans59.525-173.2-53-179.5-179.8179-2.3113.7L96 L134 G135 K136 Y161 I162L96-R138 HydrophobicContact CD1-CG 4.42Å; L134-R138 HydrophobicContact CD1-CB 3.97Å; G135-R138 WeakPolarHBondContact O-CA 3.46Å; G135-R138 PolarHBondContact O-N 3.2Å; K136-R138 VanDerWaalsContact C-N 3.3Å; K136-R138 PolarHBondContact O-N 2.67Å; R138-Y161 CarbonylContact O-C 3.59Å; R138-Y161 WeakPolarHBondContact O-CA 3.46Å; R138-I162 PolarHBondContact O-N 2.72Å
139T94.1Very high93.3Very high38 Ų3836.5 Ų36.523%0.23320%0.195CC..BIsolated β-bridgetrans-71.5142.4176.651.10000111.2G135 D137 T141 I162G135-T139 PolarHBondContact N-O 3.44Å; D137-T139 HydrophobicContact CB-CG2 4.41Å; D137-T139 PolarHBondContact O-N 3.19Å; T139-T141 PolarHBondContact O-N 2.87Å; T139-I162 WeakPolarHBondContact CA-O 3.39Å; T139-I162 HydrophobicContact CG2-CB 4.15Å; T139-I162 HydrophobicContact CG2-CG2 4.24Å
140L92.5Very high93.2Very high9 Ų936.5 Ų36.55%0.04720%0.195CC..  trans-63.8130.7169.5-76179.7000111L134 K150 R151 L154 Y161 I162 D163L134-L140 HydrophobicContact CD2-CD2 3.97Å; L140-K150 HydrophobicContact CD2-CD 4.3Å; L140-K150 HydrophobicContact CD2-CG 4.18Å; L140-R151 HydrophobicContact CD1-CG 3.74Å; L140-L154 HydrophobicContact CD2-CD1 3.4Å; L140-L154 VanDerWaalsContact CD2-CD1 3.4Å; L140-Y161 HydrophobicContact CD1-CD2 3.5Å; L140-Y161 HydrophobicContact CD1-CE2 3.48Å; L140-Y161 VanDerWaalsContact CD1-CE2 3.48Å; L140-Y161 HydrophobicContact CD1-CG 4.42Å; L140-Y161 HydrophobicContact CD2-CD2 3.91Å; L140-Y161 HydrophobicContact CD2-CE2 4.46Å; L140-Y161 HydrophobicContact CD2-CG 4.05Å; L140-Y161 HydrophobicContact CG-CD2 3.49Å; L140-Y161 VanDerWaalsContact CG-CD2 3.49Å; L140-Y161 HydrophobicContact CG-CE2 4.03Å; L140-Y161 HydrophobicContact CG-CG 4.09Å; L140-I162 PolarHBondContact N-O 3.25Å; L140-D163 HydrophobicContact CD1-CB 4.37Å
141T89.5Confident93.1Very high39 Ų3938.2 Ų38.224%0.23920%0.2CC..  trans-120.9161.9172.259.20000109.7Y99 T139 L147 K150Y99-T141 HydrophobicContact CE2-CG2 3.94Å; Y99-T141 WeakPolarHBondContact CE2-OG1 3.39Å; Y99-T141 PolarHBondContact OH-OG1 3.05Å; T139-T141 PolarHBondContact O-N 2.87Å; T141-L147 WeakPolarHBondContact O-CD2 3.3Å; T141-K150 PolarHBondContact O-NZ 3.48Å; T141-K150 PolarHBondContact OG1-NZ 3.41Å
142G87.7Confident93.1Very high51 Ų5141.3 Ų41.353%0.52621%0.213SC..  trans-49.4153.1-176.400000114.6
143F91.5Very high93.2Very high10 Ų1040.9 Ų40.94%0.04421%0.212CC..  trans-145.4146.2-172.7-171.1-121.6000110.9F30 H131 G145 G146 A149 K150 L153F30-F143 HydrophobicContact CD2-CE1 4.31Å; F30-F143 HydrophobicContact CE1-CE1 4.13Å; F30-F143 HydrophobicContact CE2-CD1 4.39Å; F30-F143 AromaticContact CE2-CE1 3.43Å; F30-F143 HydrophobicContact CE2-CE1 3.43Å; F30-F143 VanDerWaalsContact CE2-CE1 3.43Å; F30-F143 HydrophobicContact CE2-CE2 4.47Å; F30-F143 AromaticContact CE2-CZ 3.48Å; F30-F143 HydrophobicContact CE2-CZ 3.48Å; F30-F143 VanDerWaalsContact CE2-CZ 3.48Å; F30-F143 AromaticContact CZ-CE1 3.34Å; F30-F143 HydrophobicContact CZ-CE1 3.34Å; F30-F143 AromaticContact CZ-CZ 3.5Å; F30-F143 HydrophobicContact CZ-CZ 3.5Å; F30-F143 VanDerWaalsContact CZ-CZ 3.5Å; H131-F143 HydrophobicContact CB-CD2 4.41Å; H131-F143 HydrophobicContact CB-CE2 3.62Å; H131-F143 HydrophobicContact CB-CZ 3.82Å; F143-G145 PolarHBondContact O-N 3.4Å; F143-G146 WeakPolarHBondContact CD1-O 3.15Å; F143-G146 PolarHBondContact O-N 2.78Å; F143-A149 HydrophobicContact CD1-CB 4.3Å; F143-A149 HydrophobicContact CE1-CB 4.11Å; F143-K150 HydrophobicContact CB-CB 3.84Å; F143-K150 HydrophobicContact CB-CD 3.66Å; F143-K150 HydrophobicContact CB-CG 4.32Å; F143-K150 HydrophobicContact CD1-CB 3.65Å; F143-K150 HydrophobicContact CD1-CG 4.48Å; F143-K150 HydrophobicContact CD2-CB 4.4Å; F143-K150 HydrophobicContact CD2-CD 3.92Å; F143-K150 HydrophobicContact CD2-CG 4.41Å; F143-K150 HydrophobicContact CE1-CB 4.26Å; F143-K150 HydrophobicContact CG-CB 3.71Å; F143-K150 HydrophobicContact CG-CD 3.83Å; F143-K150 HydrophobicContact CG-CG 4.17Å; F143-L153 HydrophobicContact CE1-CD1 3.94Å; F143-L153 HydrophobicContact CZ-CD1 3.77Å
144G86.8Confident93.2Very high16 Ų1640.9 Ų40.917%0.16521%0.212CC..THydrogen-bonded Turntrans-55-48.7-179.500000112.7E33 G146E33-G144 VanDerWaalsContact CD-CA 3.42Å; E33-G144 WeakPolarHBondContact CG-O 3.37Å; E33-G144 WeakPolarHBondContact OE1-CA 3.27Å; G144-G146 PolarHBondContact O-N 2.62Å; G144-G146 VanDerWaalsContact O-N 3.15Å
145G88.6Confident93.3Very high4 Ų446.6 Ų46.64%0.04124%0.239CC..THydrogen-bonded Turntrans-75.16.5175.200000116.1F30 F143 A149F30-G145 VanDerWaalsContact CB-CA 3.48Å; F30-G145 VanDerWaalsContact CD2-N 3.26Å; F143-G145 PolarHBondContact O-N 3.4Å; G145-A149 WeakPolarHBondContact O-CB 3.47Å
146G91.5Very high93.5Very high3 Ų347.8 Ų47.83%0.03124%0.243CC..Hα-helixtrans77.4166.2-171.200000113.6F143 G144 E148 A149 K150F143-G146 WeakPolarHBondContact CD1-O 3.15Å; F143-G146 PolarHBondContact O-N 2.78Å; G144-G146 PolarHBondContact O-N 2.62Å; G144-G146 VanDerWaalsContact O-N 3.15Å; G146-E148 VanDerWaalsContact C-N 3.29Å; G146-E148 PolarHBondContact O-N 2.84Å; G146-A149 PolarHBondContact O-N 3.32Å; G146-K150 PolarHBondContact O-N 2.97Å
147L92.4Very high93.8Very high6 Ų639.4 Ų39.43%0.03121%0.207CC..Hα-helixtrans-66.8-29.6-173.8-67.7-176.4000113.6T141 K150 R151 T166T141-L147 WeakPolarHBondContact O-CD2 3.3Å; L147-K150 PolarHBondContact O-N 2.92Å; L147-R151 VanDerWaalsContact O-CG 3.28Å; L147-R151 WeakPolarHBondContact O-CG 3.37Å; L147-R151 PolarHBondContact O-N 3.17Å; L147-T166 WeakPolarHBondContact CD1-O 3.4Å
148E93.2Very high94.1Very high133 Ų13343.1 Ų43.162%0.62122%0.217SC*.Hα-helixtrans-57.6-52.7173.9-176.4-175.6-172.800112K32 G146 K150 R151 F152K32-E148 IonicContact NZ-OE2 3.64Å; K32-E148 PolarHBondContact NZ-OE2 2.94Å; G146-E148 VanDerWaalsContact C-N 3.29Å; G146-E148 PolarHBondContact O-N 2.84Å; E148-K150 VanDerWaalsContact C-N 3.31Å; E148-K150 PolarHBondContact O-N 3.04Å; E148-R151 PolarHBondContact O-N 3.19Å; E148-F152 PolarHBondContact O-N 2.83Å
149A95Very high94.2Very high7 Ų737.1 Ų37.16%0.05820%0.195CC..Hα-helixtrans-61.6-40.3176.300000111.6V13 F30 F143 G145 G146 F152 L153V13-A149 HydrophobicContact CB-CB 4Å; V13-A149 HydrophobicContact CG1-CB 4.08Å; F30-A149 HydrophobicContact CD1-CB 4.25Å; F30-A149 HydrophobicContact CE1-CB 4.01Å; F143-A149 HydrophobicContact CD1-CB 4.3Å; F143-A149 HydrophobicContact CE1-CB 4.11Å; G145-A149 WeakPolarHBondContact O-CB 3.47Å; G146-A149 PolarHBondContact O-N 3.32Å; A149-F152 PolarHBondContact O-N 3.33Å; A149-L153 VanDerWaalsContact O-CG 3.29Å; A149-L153 WeakPolarHBondContact O-CG 3.33Å; A149-L153 PolarHBondContact O-N 2.8Å
150K95.6Very high94.4Very high1 Ų138.9 Ų38.90%0.00421%0.207CC..Hα-helixtrans-62.1-44.6177.1-171.6159.1174.91730112.1H131 I133 L140 T141 F143 G146 L147 E148 L153 L154H131-K150 HydrophobicContact CB-CG 4.46Å; H131-K150 VanDerWaalsContact O-CE 3.3Å; H131-K150 WeakPolarHBondContact O-CE 3.36Å; I133-K150 PolarHBondContact O-NZ 3.32Å; L140-K150 HydrophobicContact CD2-CD 4.3Å; L140-K150 HydrophobicContact CD2-CG 4.18Å; T141-K150 PolarHBondContact O-NZ 3.48Å; T141-K150 PolarHBondContact OG1-NZ 3.41Å; F143-K150 HydrophobicContact CB-CB 3.84Å; F143-K150 HydrophobicContact CB-CD 3.66Å; F143-K150 HydrophobicContact CB-CG 4.32Å; F143-K150 HydrophobicContact CD1-CB 3.65Å; F143-K150 HydrophobicContact CD1-CG 4.48Å; F143-K150 HydrophobicContact CD2-CB 4.4Å; F143-K150 HydrophobicContact CD2-CD 3.92Å; F143-K150 HydrophobicContact CD2-CG 4.41Å; F143-K150 HydrophobicContact CE1-CB 4.26Å; F143-K150 HydrophobicContact CG-CB 3.71Å; F143-K150 HydrophobicContact CG-CD 3.83Å; F143-K150 HydrophobicContact CG-CG 4.17Å; G146-K150 PolarHBondContact O-N 2.97Å; L147-K150 PolarHBondContact O-N 2.92Å; E148-K150 VanDerWaalsContact C-N 3.31Å; E148-K150 PolarHBondContact O-N 3.04Å; K150-L153 PolarHBondContact O-N 3.23Å; K150-L154 HydrophobicContact CG-CD1 3.83Å; K150-L154 HydrophobicContact CG-CG 4.35Å; K150-L154 WeakPolarHBondContact O-CB 3.5Å; K150-L154 VanDerWaalsContact O-CG 3.23Å; K150-L154 WeakPolarHBondContact O-CG 3.3Å; K150-L154 PolarHBondContact O-N 3.19Å
151R96.3Very high94.6Very high48 Ų4841 Ų4118%0.18122%0.215CC..Hα-helixtrans-58.9-47.3176-73.3173.9-171.4113.7-1111.1L140 L147 E148 L153 L154 Q155 Y161 D163L140-R151 HydrophobicContact CD1-CG 3.74Å; L147-R151 VanDerWaalsContact O-CG 3.28Å; L147-R151 WeakPolarHBondContact O-CG 3.37Å; L147-R151 PolarHBondContact O-N 3.17Å; E148-R151 PolarHBondContact O-N 3.19Å; R151-L153 PolarHBondContact O-N 3.35Å; R151-L154 PolarHBondContact O-N 3.38Å; R151-Q155 WeakPolarHBondContact O-CB 3.29Å; R151-Q155 VanDerWaalsContact O-CG 3.25Å; R151-Q155 WeakPolarHBondContact O-CG 3.34Å; R151-Q155 PolarHBondContact O-N 3.03Å; R151-Y161 HydrophobicContact CG-CE2 4.21Å; R151-D163 IonicContact CZ-OD1 3.34Å; R151-D163 IonicContact CZ-OD2 2.91Å; R151-D163 IonicContact NE-OD1 2.69Å; R151-D163 IonicContact NE-OD2 3.2Å; R151-D163 PolarHBondContact NE-OD2 3.28Å; R151-D163 IonicContact NH2-OD1 2.88Å; R151-D163 PolarHBondContact NH2-OD1 3.03Å; R151-D163 IonicContact NH2-OD2 3.42Å; R151-D163 PolarHBondContact NH2-OD2 2.99Å
152F97.4Very high94.9Very high64 Ų6442.7 Ų42.728%0.28122%0.222SC..Hα-helixtrans-56.2-51177.9180-84.2000111.5P12 V13 F61 E148 A149 L154 Q155 L156P12-F152 HydrophobicContact CB-CD1 4.46Å; P12-F152 HydrophobicContact CB-CD2 4.35Å; P12-F152 HydrophobicContact CB-CE1 3.73Å; P12-F152 HydrophobicContact CB-CE2 3.58Å; P12-F152 HydrophobicContact CB-CZ 3.24Å; P12-F152 HydrophobicContact CG-CE1 4.2Å; P12-F152 HydrophobicContact CG-CE2 4.43Å; P12-F152 HydrophobicContact CG-CZ 3.72Å; V13-F152 HydrophobicContact CG1-CB 3.79Å; V13-F152 HydrophobicContact CG1-CD1 3.33Å; V13-F152 HydrophobicContact CG1-CE1 4.13Å; V13-F152 HydrophobicContact CG1-CG 3.66Å; F61-F152 AromaticContact CD1-CE1 3.97Å; F61-F152 HydrophobicContact CD1-CE1 3.97Å; F61-F152 HydrophobicContact CE1-CE1 4.17Å; E148-F152 PolarHBondContact O-N 2.83Å; A149-F152 PolarHBondContact O-N 3.33Å; F152-L154 PolarHBondContact O-N 3.39Å; F152-Q155 PolarHBondContact O-N 3.35Å; F152-L156 HydrophobicContact CE1-CB 4.43Å; F152-L156 HydrophobicContact CE1-CD2 4.14Å; F152-L156 WeakPolarHBondContact O-CB 3.26Å; F152-L156 PolarHBondContact O-N 3.08Å
153L98.2Very high95Very high0 Ų044.1 Ų44.10%022%0.217CC..Hα-helixtrans-62.9-41.6-179-64.9169.6000112.1V13 F30 Y60 F61 I126 H131 F143 A149 K150 R151 E157V13-L153 HydrophobicContact CG1-CG 4.48Å; F30-L153 HydrophobicContact CZ-CD1 4.07Å; Y60-L153 HydrophobicContact CE1-CD2 3.72Å; F61-L153 HydrophobicContact CE1-CD2 4.15Å; I126-L153 HydrophobicContact CD1-CD2 4.19Å; I126-L153 HydrophobicContact CG1-CD1 4.06Å; I126-L153 HydrophobicContact CG1-CD2 4.25Å; H131-L153 HydrophobicContact CB-CB 4.41Å; H131-L153 HydrophobicContact CB-CD1 4.04Å; F143-L153 HydrophobicContact CE1-CD1 3.94Å; F143-L153 HydrophobicContact CZ-CD1 3.77Å; A149-L153 VanDerWaalsContact O-CG 3.29Å; A149-L153 WeakPolarHBondContact O-CG 3.33Å; A149-L153 PolarHBondContact O-N 2.8Å; K150-L153 PolarHBondContact O-N 3.23Å; R151-L153 PolarHBondContact O-N 3.35Å; L153-E157 WeakPolarHBondContact O-CG 3.19Å; L153-E157 PolarHBondContact O-N 3.41Å; L153-E157 VanDerWaalsContact O-N 3.12Å
154L98.1Very high94.6Very high0 Ų051.4 Ų51.40%025%0.249CC..Hα-helixtrans-65.4-40.3176.7-69168.9000111.9H131 L134 L140 K150 R151 F152 E157 K158 I159 Y161H131-L154 WeakPolarHBondContact O-CD2 3.43Å; L134-L154 HydrophobicContact CD2-CD1 4.07Å; L140-L154 HydrophobicContact CD2-CD1 3.4Å; L140-L154 VanDerWaalsContact CD2-CD1 3.4Å; K150-L154 HydrophobicContact CG-CD1 3.83Å; K150-L154 HydrophobicContact CG-CG 4.35Å; K150-L154 WeakPolarHBondContact O-CB 3.5Å; K150-L154 VanDerWaalsContact O-CG 3.23Å; K150-L154 WeakPolarHBondContact O-CG 3.3Å; K150-L154 PolarHBondContact O-N 3.19Å; R151-L154 PolarHBondContact O-N 3.38Å; F152-L154 PolarHBondContact O-N 3.39Å; L154-E157 CarbonylContact O-C 3.56Å; L154-E157 PolarHBondContact O-N 3.37Å; L154-K158 PolarHBondContact O-N 3.32Å; L154-I159 HydrophobicContact CB-CB 4.36Å; L154-I159 HydrophobicContact CD2-CB 3.81Å; L154-I159 HydrophobicContact CD2-CD1 3.9Å; L154-I159 HydrophobicContact CD2-CG1 4.46Å; L154-I159 HydrophobicContact CD2-CG2 3.66Å; L154-I159 PolarHBondContact O-N 3.21Å; L154-Y161 HydrophobicContact CB-CD1 3.87Å; L154-Y161 HydrophobicContact CB-CE1 3.97Å; L154-Y161 HydrophobicContact CD1-CD1 3.8Å; L154-Y161 HydrophobicContact CD1-CE1 4.32Å; L154-Y161 HydrophobicContact CD1-CG 4.13Å; L154-Y161 HydrophobicContact CG-CD1 4.45Å
155Q97.9Very high93.6Very high121 Ų12151.7 Ų51.757%0.56525%0.252SS*.Hα-helixtrans-67.3-43177-73.9173.7-22.600112.2R151 F152 E157 K158 Y161R151-Q155 WeakPolarHBondContact O-CB 3.29Å; R151-Q155 VanDerWaalsContact O-CG 3.25Å; R151-Q155 WeakPolarHBondContact O-CG 3.34Å; R151-Q155 PolarHBondContact O-N 3.03Å; F152-Q155 PolarHBondContact O-N 3.35Å; Q155-E157 VanDerWaalsContact C-N 3.26Å; Q155-E157 PolarHBondContact O-N 3.34Å; Q155-K158 PolarHBondContact O-N 3.38Å; Q155-Y161 HydrophobicContact CG-CE1 4.27Å; Q155-Y161 PolarHBondContact NE2-OH 2.89Å
156L98.4Very high92.4Very high32 Ų3256.9 Ų56.917%0.16828%0.283CS..Hα-helixtrans-54-46174.4178.668.4000110.9Y60 F61 Y93 F152 K158Y60-L156 HydrophobicContact CD1-CD2 4.01Å; Y60-L156 HydrophobicContact CE1-CD2 3.64Å; Y60-L156 HydrophobicContact CE2-CD2 4.34Å; Y60-L156 WeakPolarHBondContact O-CD2 3.25Å; F61-L156 HydrophobicContact CD1-CD2 4.15Å; Y93-L156 PolarHBondContact OH-O 3.11Å; F152-L156 HydrophobicContact CE1-CB 4.43Å; F152-L156 HydrophobicContact CE1-CD2 4.14Å; F152-L156 WeakPolarHBondContact O-CB 3.26Å; F152-L156 PolarHBondContact O-N 3.08Å; L156-K158 VanDerWaalsContact C-N 3.27Å; L156-K158 PolarHBondContact O-N 2.92Å
157E98.4Very high91.2Very high4 Ų463.8 Ų63.82%0.01932%0.315CS..THydrogen-bonded Turntrans-82.2-0.1178.3-64.1-167.9-160.700114Y60 Y93 G94 H131 R132 L153 L154 Q155 I159Y60-E157 HydrophobicContact CE2-CG 4.16Å; Y60-E157 VanDerWaalsContact CE2-OE1 3.3Å; Y60-E157 WeakPolarHBondContact CE2-OE1 3.32Å; Y60-E157 PolarHBondContact OH-OE1 3.06Å; Y93-E157 HydrophobicContact CD2-CG 4.04Å; Y93-E157 HydrophobicContact CE1-CB 4.47Å; Y93-E157 HydrophobicContact CE1-CG 4.41Å; Y93-E157 HydrophobicContact CE2-CG 3.69Å; G94-E157 VanDerWaalsContact CA-O 3.27Å; G94-E157 WeakPolarHBondContact CA-O 3.31Å; G94-E157 PolarHBondContact N-OE2 3.42Å; H131-E157 IonicContact CD2-OE1 3.49Å; H131-E157 IonicContact CE1-OE1 3.51Å; H131-E157 IonicContact NE2-OE1 2.75Å; H131-E157 PolarHBondContact NE2-OE1 3.42Å; H131-E157 IonicContact NE2-OE2 2.78Å; R132-E157 IonicContact CZ-OE1 3.69Å; R132-E157 IonicContact CZ-OE2 3.58Å; R132-E157 IonicContact NE-OE1 3.31Å; R132-E157 PolarHBondContact NE-OE1 3.32Å; R132-E157 IonicContact NE-OE2 3.4Å; R132-E157 PolarHBondContact NE-OE2 3.46Å; R132-E157 VanDerWaalsContact NH2-CD 3.34Å; R132-E157 IonicContact NH2-OE1 3.79Å; R132-E157 PolarHBondContact NH2-OE1 3.17Å; R132-E157 IonicContact NH2-OE2 2.87Å; R132-E157 PolarHBondContact NH2-OE2 3.12Å; L153-E157 WeakPolarHBondContact O-CG 3.19Å; L153-E157 PolarHBondContact O-N 3.41Å; L153-E157 VanDerWaalsContact O-N 3.12Å; L154-E157 CarbonylContact O-C 3.56Å; L154-E157 PolarHBondContact O-N 3.37Å; Q155-E157 VanDerWaalsContact C-N 3.26Å; Q155-E157 PolarHBondContact O-N 3.34Å; E157-I159 HydrophobicContact CB-CD1 3.75Å; E157-I159 HydrophobicContact CB-CG1 3.92Å; E157-I159 PolarHBondContact O-N 3.31Å; E157-I159 WeakPolarHBondContact OE2-CD1 3.3Å
158K97.9Very high89.5Confident188 Ų18870.6 Ų70.682%0.81735%0.351SS*.THydrogen-bonded Turntrans58.731.7-177.8-52.8173.3-177.51710113.8L154 Q155 L156L154-K158 PolarHBondContact O-N 3.32Å; Q155-K158 PolarHBondContact O-N 3.38Å; L156-K158 VanDerWaalsContact C-N 3.27Å; L156-K158 PolarHBondContact O-N 2.92Å
159I98.2Very high87.9Confident6 Ų667.1 Ų67.13%0.03134%0.339CS..  trans-83.3124178.4-65.2167.6000110.1E95 L96 R132 L154 E157 Y161E95-I159 WeakPolarHBondContact O-CD1 3.32Å; L96-I159 HydrophobicContact CB-CG2 3.74Å; L96-I159 HydrophobicContact CD2-CG2 3.71Å; L96-I159 HydrophobicContact CG-CG2 4.38Å; R132-I159 HydrophobicContact CG-CD1 3.95Å; L154-I159 HydrophobicContact CB-CB 4.36Å; L154-I159 HydrophobicContact CD2-CB 3.81Å; L154-I159 HydrophobicContact CD2-CD1 3.9Å; L154-I159 HydrophobicContact CD2-CG1 4.46Å; L154-I159 HydrophobicContact CD2-CG2 3.66Å; L154-I159 PolarHBondContact O-N 3.21Å; E157-I159 HydrophobicContact CB-CD1 3.75Å; E157-I159 HydrophobicContact CB-CG1 3.92Å; E157-I159 PolarHBondContact O-N 3.31Å; E157-I159 WeakPolarHBondContact OE2-CD1 3.3Å; I159-Y161 WeakPolarHBondContact O-CD1 3.23Å
160P96.8Very high86.4Confident75 Ų7575.7 Ų75.749%0.48738%0.375SS..  trans-76.4137.1177.530.4-34.5000112.4L96L96-P160 HydrophobicContact CD2-CG 4.4Å
161Y96.6Very high84.9Confident54 Ų5481 Ų8121%0.21241%0.41CS..  trans-143.6159.2178.262.5-92.4000112.4R138 L140 R151 L154 Q155 I159 D163R138-Y161 CarbonylContact O-C 3.59Å; R138-Y161 WeakPolarHBondContact O-CA 3.46Å; L140-Y161 HydrophobicContact CD1-CD2 3.5Å; L140-Y161 HydrophobicContact CD1-CE2 3.48Å; L140-Y161 VanDerWaalsContact CD1-CE2 3.48Å; L140-Y161 HydrophobicContact CD1-CG 4.42Å; L140-Y161 HydrophobicContact CD2-CD2 3.91Å; L140-Y161 HydrophobicContact CD2-CE2 4.46Å; L140-Y161 HydrophobicContact CD2-CG 4.05Å; L140-Y161 HydrophobicContact CG-CD2 3.49Å; L140-Y161 VanDerWaalsContact CG-CD2 3.49Å; L140-Y161 HydrophobicContact CG-CE2 4.03Å; L140-Y161 HydrophobicContact CG-CG 4.09Å; R151-Y161 HydrophobicContact CG-CE2 4.21Å; L154-Y161 HydrophobicContact CB-CD1 3.87Å; L154-Y161 HydrophobicContact CB-CE1 3.97Å; L154-Y161 HydrophobicContact CD1-CD1 3.8Å; L154-Y161 HydrophobicContact CD1-CE1 4.32Å; L154-Y161 HydrophobicContact CD1-CG 4.13Å; L154-Y161 HydrophobicContact CG-CD1 4.45Å; Q155-Y161 HydrophobicContact CG-CE1 4.27Å; Q155-Y161 PolarHBondContact NE2-OH 2.89Å; I159-Y161 WeakPolarHBondContact O-CD1 3.23Å; Y161-D163 HydrophobicContact CD2-CB 4.29Å; Y161-D163 HydrophobicContact CE2-CB 3.96Å
162I95.4Very high83.7Confident73 Ų7383.6 Ų83.637%0.37442%0.419SS..BIsolated β-bridgetrans-97.6115.2171.2-59.1-175.1000108.9D137 R138 T139 L140 K164D137-I162 WeakPolarHBondContact O-CD1 3.39Å; R138-I162 PolarHBondContact O-N 2.72Å; T139-I162 WeakPolarHBondContact CA-O 3.39Å; T139-I162 HydrophobicContact CG2-CB 4.15Å; T139-I162 HydrophobicContact CG2-CG2 4.24Å; L140-I162 PolarHBondContact N-O 3.25Å; I162-K164 HydrophobicContact CG2-CD 3.9Å; I162-K164 HydrophobicContact CG2-CG 3.87Å; I162-K164 PolarHBondContact O-N 2.82Å; I162-K164 VanDerWaalsContact O-N 3.12Å
163D91.6Very high82.5Confident81 Ų8187.3 Ų87.343%0.43344%0.436SS..  trans-82.190.7178.3-153.2-18.3000111.1L140 R151 Y161L140-D163 HydrophobicContact CD1-CB 4.37Å; R151-D163 IonicContact CZ-OD1 3.34Å; R151-D163 IonicContact CZ-OD2 2.91Å; R151-D163 IonicContact NE-OD1 2.69Å; R151-D163 IonicContact NE-OD2 3.2Å; R151-D163 PolarHBondContact NE-OD2 3.28Å; R151-D163 IonicContact NH2-OD1 2.88Å; R151-D163 PolarHBondContact NH2-OD1 3.03Å; R151-D163 IonicContact NH2-OD2 3.42Å; R151-D163 PolarHBondContact NH2-OD2 2.99Å; Y161-D163 HydrophobicContact CD2-CB 4.29Å; Y161-D163 HydrophobicContact CE2-CB 3.96Å
164K82Confident81.7Confident164 Ų16489.3 Ų89.371%0.71345%0.445SS*.  trans-125.114.7171.9-74.6178.3-179.2-178.50111.8I162I162-K164 HydrophobicContact CG2-CD 3.9Å; I162-K164 HydrophobicContact CG2-CG 3.87Å; I162-K164 PolarHBondContact O-N 2.82Å; I162-K164 VanDerWaalsContact O-N 3.12Å
165G65.5Low80.9Confident22 Ų2295.9 Ų95.923%0.22747%0.473CS..  trans-76.2140.6-170.600000112.9
166T64Low80.3Confident113 Ų11391.3 Ų91.369%0.69345%0.451SS*.  trans-87.3133.416756.50000110L147 N168L147-T166 WeakPolarHBondContact CD1-O 3.4Å; T166-N168 PolarHBondContact O-N 3.32Å
167E66.2Low79.6Confident148 Ų14890.3 Ų90.369%0.69245%0.445SS*.  trans-69-4.7-172.2-62.3-173160.500115.6T169E167-T169 PolarHBondContact O-N 3.44Å
168N57.5Low78.8Confident149 Ų14995.5 Ų95.580%0.79747%0.469SS*.  trans-74.794.4-174.7-68.5-31.3000111.8T166T166-N168 PolarHBondContact O-N 3.32Å
169T59.2Low77.8Confident59 Ų5992.3 Ų92.336%0.36246%0.457SS..PPolyproline II helixtrans-99.1120.5160.747.20000108.1E167E167-T169 PolarHBondContact O-N 3.44Å
170K62.3Low76.8Confident187 Ų18796.7 Ų96.781%0.81348%0.479SS*.PPolyproline II helixtrans-69.5140171.8-71.4-175.6177.9-177.30108.5R172K170-R172 PolarHBondContact O-N 2.88Å
171P64.7Low75.7Confident114 Ų11497.8 Ų97.874%0.7448%0.478SS*.PPolyproline II helixtrans-52.6135.1169.5-2231.2000110
172R70.4Confident74.6Confident101 Ų101100.2 Ų100.238%0.38149%0.493SS..PPolyproline II helixtrans-100.2125.9-179.6-71.9177172.1-164.8-7.4109.4E33 Y35 G120 K170 F174E33-R172 IonicContact OE1-NH1 2.72Å; Y35-R172 VanDerWaalsContact CE2-O 3.26Å; Y35-R172 WeakPolarHBondContact CE2-O 3.28Å; Y35-R172 PolarHBondContact OH-O 3.44Å; G120-R172 PolarHBondContact O-NH1 2.91Å; G120-R172 PolarHBondContact O-NH2 3.14Å; K170-R172 PolarHBondContact O-N 2.88Å; R172-F174 HydrophobicContact CB-CD2 4.3Å; R172-F174 HydrophobicContact CB-CE1 4.4Å; R172-F174 HydrophobicContact CB-CE2 3.64Å; R172-F174 HydrophobicContact CB-CZ 3.73Å; R172-F174 HydrophobicContact CG-CZ 4.5Å; R172-F174 WeakPolarHBondContact O-CD2 3.49Å; R172-F174 PolarHBondContact O-N 3.45Å
173F73.1Confident73.3Confident143 Ų143101.8 Ų101.863%0.62750%0.5SS*.PPolyproline II helixtrans-74.6121170.4-178.5-95.2000109.9K175 H178F173-K175 HydrophobicContact CE1-CB 4.41Å; F173-H178 AromaticContact CE2-CD2 3.22Å; F173-H178 WeakPolarHBondContact CE2-CD2 3.39Å; F173-H178 AromaticContact CE2-CG 3.99Å; F173-H178 AromaticContact CE2-NE2 3.41Å; F173-H178 WeakPolarHBondContact CE2-NE2 3.49Å; F173-H178 HydrophobicContact CZ-CB 4.33Å; F173-H178 AromaticContact CZ-CD2 3.43Å; F173-H178 VanDerWaalsContact CZ-CD2 3.43Å; F173-H178 WeakPolarHBondContact CZ-CD2 3.27Å
174F80.6Confident72.2Confident42 Ų42103.1 Ų103.118%0.18450%0.504CS..  trans-111110.7176.6-68.6-70.4000109.8E33 Y35 R172 K176 Y177E33-F174 HydrophobicContact CB-CE2 3.69Å; E33-F174 HydrophobicContact CB-CZ 4.32Å; E33-F174 HydrophobicContact CG-CE2 4Å; E33-F174 HydrophobicContact CG-CZ 4.3Å; E33-F174 WeakPolarHBondContact O-CD2 3.42Å; Y35-F174 HydrophobicContact CE2-CD2 4.22Å; R172-F174 HydrophobicContact CB-CD2 4.3Å; R172-F174 HydrophobicContact CB-CE1 4.4Å; R172-F174 HydrophobicContact CB-CE2 3.64Å; R172-F174 HydrophobicContact CB-CZ 3.73Å; R172-F174 HydrophobicContact CG-CZ 4.5Å; R172-F174 WeakPolarHBondContact O-CD2 3.49Å; R172-F174 PolarHBondContact O-N 3.45Å; F174-K176 HydrophobicContact CB-CG 4.22Å; F174-K176 PolarHBondContact O-N 3.12Å; F174-K176 VanDerWaalsContact O-N 3.1Å; F174-Y177 HydrophobicContact CB-CD2 3.61Å; F174-Y177 HydrophobicContact CB-CE2 3.85Å; F174-Y177 HydrophobicContact CD2-CE2 4.27Å; F174-Y177 HydrophobicContact CG-CE2 4.37Å; F174-Y177 PolarHBondContact O-N 3.05Å; F174-Y177 VanDerWaalsContact O-N 3.15Å
175K81.9Confident71.5Confident137 Ų13799.1 Ų99.160%0.59649%0.49SS*.G310 helixtrans-51.9-37.7-175.8-153.8-171.4177.6-149.10113.1F173 Y177 H178 E179F173-K175 HydrophobicContact CE1-CB 4.41Å; K175-Y177 PolarHBondContact O-N 3.27Å; K175-Y177 VanDerWaalsContact O-N 3.08Å; K175-H178 PolarHBondContact O-N 2.88Å; K175-E179 HydrophobicContact CD-CG 4.28Å; K175-E179 WeakPolarHBondContact CD-OE1 3.35Å; K175-E179 WeakPolarHBondContact CE-OE1 3.45Å; K175-E179 HydrophobicContact CG-CG 3.89Å; K175-E179 IonicContact NZ-OE1 2.64Å; K175-E179 PolarHBondContact NZ-OE1 2.99Å; K175-E179 WeakPolarHBondContact O-CG 3.15Å; K175-E179 PolarHBondContact O-N 3.22Å
176K84.8Confident72Confident26 Ų26104.6 Ų104.611%0.11351%0.509CS..G310 helixtrans-51.8-32.1179.970-169.6-179.2-165.70114.8L19 H27 D29 N38 W41 F174 H178L19-K176 HydrophobicContact CD1-CD 4.14Å; H27-K176 PolarHBondContact CD2-NZ 2.88Å; D29-K176 IonicContact OD1-NZ 2.76Å; D29-K176 PolarHBondContact OD1-NZ 2.99Å; D29-K176 WeakPolarHBondContact OD2-CE 3.42Å; D29-K176 IonicContact OD2-NZ 3.78Å; D29-K176 PolarHBondContact OD2-NZ 3.43Å; N38-K176 PolarHBondContact ND2-O 2.82Å; N38-K176 VanDerWaalsContact ND2-O 3.16Å; W41-K176 HydrophobicContact CH2-CG 4.19Å; W41-K176 HydrophobicContact CZ2-CB 4.09Å; W41-K176 HydrophobicContact CZ2-CG 4.06Å; W41-K176 WeakPolarHBondContact CZ2-O 3.25Å; F174-K176 HydrophobicContact CB-CG 4.22Å; F174-K176 PolarHBondContact O-N 3.12Å; F174-K176 VanDerWaalsContact O-N 3.1Å; K176-H178 VanDerWaalsContact C-N 3.26Å; K176-H178 PolarHBondContact O-N 2.75Å
177Y84.4Confident72.6Confident10 Ų10103.9 Ų103.94%0.03950%0.495CS..G310 helixtrans-75.9-13.9179.4-70.4-89.1000113.5L17 D29 Y35 A36 W41 F174 K175L17-Y177 HydrophobicContact CD2-CE1 4.01Å; L17-Y177 VanDerWaalsContact CD2-OH 3.24Å; L17-Y177 WeakPolarHBondContact CD2-OH 3.42Å; D29-Y177 PolarHBondContact OD2-OH 3.42Å; Y35-Y177 AromaticContact CD2-CD2 3.92Å; Y35-Y177 HydrophobicContact CD2-CD2 3.92Å; Y35-Y177 HydrophobicContact CD2-CE2 4.15Å; Y35-Y177 HydrophobicContact CD2-CG 4.19Å; Y35-Y177 HydrophobicContact CG-CG 4.44Å; Y35-Y177 WeakPolarHBondContact O-CE1 3.39Å; A36-Y177 WeakPolarHBondContact O-CD1 3.49Å; W41-Y177 AromaticContact CH2-CD1 3.51Å; W41-Y177 HydrophobicContact CH2-CD1 3.51Å; W41-Y177 HydrophobicContact CH2-CD2 4.36Å; W41-Y177 AromaticContact CH2-CE1 3.65Å; W41-Y177 HydrophobicContact CH2-CE1 3.65Å; W41-Y177 HydrophobicContact CH2-CE2 4.49Å; W41-Y177 AromaticContact CH2-CG 3.91Å; W41-Y177 HydrophobicContact CH2-CG 3.91Å; W41-Y177 AromaticContact CZ3-CD1 3.79Å; W41-Y177 HydrophobicContact CZ3-CD1 3.79Å; W41-Y177 AromaticContact CZ3-CE1 3.69Å; W41-Y177 HydrophobicContact CZ3-CE1 3.69Å; F174-Y177 HydrophobicContact CB-CD2 3.61Å; F174-Y177 HydrophobicContact CB-CE2 3.85Å; F174-Y177 HydrophobicContact CD2-CE2 4.27Å; F174-Y177 HydrophobicContact CG-CE2 4.37Å; F174-Y177 PolarHBondContact O-N 3.05Å; F174-Y177 VanDerWaalsContact O-N 3.15Å; K175-Y177 PolarHBondContact O-N 3.27Å; K175-Y177 VanDerWaalsContact O-N 3.08Å
178H82.2Confident73.1Confident114 Ų114100.3 Ų100.353%0.52848%0.479SS..THydrogen-bonded Turntrans-120.4-1.6-171.8-60.5-76.8000114F173 K175 K176F173-H178 AromaticContact CE2-CD2 3.22Å; F173-H178 WeakPolarHBondContact CE2-CD2 3.39Å; F173-H178 AromaticContact CE2-CG 3.99Å; F173-H178 AromaticContact CE2-NE2 3.41Å; F173-H178 WeakPolarHBondContact CE2-NE2 3.49Å; F173-H178 HydrophobicContact CZ-CB 4.33Å; F173-H178 AromaticContact CZ-CD2 3.43Å; F173-H178 VanDerWaalsContact CZ-CD2 3.43Å; F173-H178 WeakPolarHBondContact CZ-CD2 3.27Å; K175-H178 PolarHBondContact O-N 2.88Å; K176-H178 VanDerWaalsContact C-N 3.26Å; K176-H178 PolarHBondContact O-N 2.75Å
179E76.2Confident74.5Confident121 Ų12195.8 Ų95.857%0.56545%0.45SS*.  trans-85.80-176-78.9179.2132.800116.5N38 K40 K175N38-E179 PolarHBondContact ND2-O 2.96Å; K40-E179 PolarHBondContact NZ-O 3.14Å; K40-E179 PolarHBondContact NZ-OXT 3.12Å; K175-E179 HydrophobicContact CD-CG 4.28Å; K175-E179 WeakPolarHBondContact CD-OE1 3.35Å; K175-E179 WeakPolarHBondContact CE-OE1 3.45Å; K175-E179 HydrophobicContact CG-CG 3.89Å; K175-E179 IonicContact NZ-OE1 2.64Å; K175-E179 PolarHBondContact NZ-OE1 2.99Å; K175-E179 WeakPolarHBondContact O-CG 3.15Å; K175-E179 PolarHBondContact O-N 3.22Å

Retrieved 179 of 179 residues in 1602.3 ms (Link to these results)

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