X5DNN9_HUMAN Loading...

glutathione transferase

AlphaFold DB , UniProt , Accession X5DNN9, Species HUMAN (Homo sapiens, Human), Gene GSTM1, Length 149 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
1M78.9Confident96.3Very high208 Ų20866.3 Ų66.3100%1.02531%0.314SS*.  0143.40-70.8-174.6-68.500107.1
2P94.6Very high96.3Very high45 Ų4563.3 Ų63.329%0.29232%0.315SS..  trans-59147.2173.826.2-33000109.8S27 E29P2-S27 WeakPolarHBondContact CA-O 3.43Å; P2-E29 HydrophobicContact CB-CG 4.17Å; P2-E29 HydrophobicContact CG-CG 4Å
3M98.4Very high96.4Very high8 Ų863 Ų634%0.03931%0.314CS..EExtended strand (participates in β ladder)trans-64.5152.1169.4-65.1-177.8-7800109.7L21 S26 S27 Y28 E29 L63 I64 D65M3-L21 HydrophobicContact CE-CD2 3.58Å; M3-L21 HydrophobicContact SD-CD2 4.49Å; M3-S26 VanDerWaalsContact CE-CB 3.43Å; M3-S27 PolarHBondContact N-O 2.97Å; M3-Y28 CarbonylContact O-C 3.56Å; M3-Y28 WeakPolarHBondContact O-CA 3.45Å; M3-Y28 WeakPolarHBondContact O-CB 3.09Å; M3-E29 PolarHBondContact O-N 3Å; M3-L63 HydrophobicContact CB-CD1 4.17Å; M3-L63 HydrophobicContact SD-CD2 4.18Å; M3-I64 CarbonylContact C-O 3.45Å; M3-I64 VanDerWaalsContact CA-O 3.31Å; M3-I64 WeakPolarHBondContact CA-O 3.44Å; M3-D65 HydrophobicContact CG-CB 3.72Å; M3-D65 HydrophobicContact SD-CB 3.99Å
4I98.8Very high96.5Very high64 Ų6458.5 Ų58.533%0.32829%0.292SS..EExtended strand (participates in β ladder)trans-113.9114.5175.9-55.8172.9000109.1E29 K31 Y62 L63 I64I4-E29 WeakPolarHBondContact CA-O 3.43Å; I4-K31 HydrophobicContact CG2-CB 4.08Å; I4-Y62 HydrophobicContact CG2-CE2 4.38Å; I4-L63 CarbonylContact O-C 3.54Å; I4-L63 WeakPolarHBondContact O-CA 3.46Å; I4-I64 HydrophobicContact CB-CB 4.34Å; I4-I64 PolarHBondContact N-O 3.09Å; I4-I64 PolarHBondContact O-N 2.92Å
5L98.9Very high96.7Very high0 Ų058.5 Ų58.50%029%0.291CS..EExtended strand (participates in β ladder)trans-93.2117.3170.4175.160000109.6I17 R18 L21 Y28 E29 E30 K31 P61 Y62 L63L5-I17 HydrophobicContact CD1-CG2 3.85Å; L5-I17 HydrophobicContact CD2-CB 4.48Å; L5-I17 HydrophobicContact CD2-CG2 3.93Å; L5-R18 HydrophobicContact CD2-CG 3.74Å; L5-L21 HydrophobicContact CB-CD1 4.4Å; L5-L21 HydrophobicContact CD2-CD1 3.97Å; L5-Y28 HydrophobicContact CB-CD2 4.25Å; L5-Y28 HydrophobicContact CD2-CE2 4.48Å; L5-E29 PolarHBondContact N-O 3.5Å; L5-E30 HydrophobicContact CD2-CG 4.47Å; L5-E30 CarbonylContact O-C 3.47Å; L5-E30 WeakPolarHBondContact O-CA 3.42Å; L5-K31 PolarHBondContact O-N 3.31Å; L5-P61 HydrophobicContact CD1-CB 4.36Å; L5-Y62 WeakPolarHBondContact CD1-O 3.37Å; L5-L63 HydrophobicContact CB-CD1 4.22Å
6G98.9Very high96.8Very high0 Ų058 Ų580%030%0.298CS..EExtended strand (participates in β ladder)trans-101.9123.5175.100000112.6K31 P61 Y62G6-K31 WeakPolarHBondContact CA-O 3.44Å; G6-P61 VanDerWaalsContact O-CA 3.25Å; G6-P61 WeakPolarHBondContact O-CA 3.42Å; G6-Y62 VanDerWaalsContact CA-CZ 3.46Å; G6-Y62 PolarHBondContact N-O 3.26Å; G6-Y62 PolarHBondContact O-N 3.25Å; G6-Y62 VanDerWaalsContact O-N 3.08Å
7Y98.9Very high96.9Very high18 Ų1854.6 Ų54.67%0.07128%0.281CS..EExtended strand (participates in β ladder)trans-156.6171.1171.8-160.2-120.7000111.9I10 L13 A14 K31 K32 Y33 L60 P61Y7-I10 HydrophobicContact CD1-CG1 4.47Å; Y7-I10 HydrophobicContact CE1-CD1 4.4Å; Y7-I10 HydrophobicContact CE1-CG1 3.93Å; Y7-L13 HydrophobicContact CE2-CB 4.23Å; Y7-L13 PolarHBondContact OH-N 2.92Å; Y7-A14 HydrophobicContact CD1-CB 3.34Å; Y7-A14 HydrophobicContact CD2-CB 4.14Å; Y7-A14 HydrophobicContact CE1-CB 3.95Å; Y7-A14 HydrophobicContact CG-CB 3.44Å; Y7-A14 VanDerWaalsContact CG-CB 3.44Å; Y7-K31 PolarHBondContact N-O 3.04Å; Y7-K31 VanDerWaalsContact N-O 3.13Å; Y7-K32 WeakPolarHBondContact O-CA 3.28Å; Y7-Y33 WeakPolarHBondContact O-CD2 3.35Å; Y7-Y33 PolarHBondContact O-N 2.92Å; Y7-L60 HydrophobicContact CD2-CB 3.82Å; Y7-L60 HydrophobicContact CE2-CB 4.12Å; Y7-P61 HydrophobicContact CD2-CB 3.64Å; Y7-P61 HydrophobicContact CD2-CG 4.27Å; Y7-P61 HydrophobicContact CE2-CB 4.26Å; Y7-P61 HydrophobicContact CE2-CG 4.41Å; Y7-P61 HydrophobicContact CG-CB 4.32Å
8W98.6Very high97Very high47 Ų4753.3 Ų53.318%0.17827%0.272CS..EExtended strand (participates in β ladder)trans-60.4151.9166.6-63.5117.5000111I10 Y33 M35 R43 W46 L60W8-I10 HydrophobicContact CB-CD1 4.12Å; W8-I10 HydrophobicContact CB-CG1 3.83Å; W8-I10 PolarHBondContact O-N 2.87Å; W8-Y33 CarbonylContact C-O 3.57Å; W8-Y33 WeakPolarHBondContact CA-O 3.33Å; W8-M35 HydrophobicContact CE3-CB 4.49Å; W8-R43 HydrophobicContact CH2-CB 3.96Å; W8-R43 HydrophobicContact CH2-CG 4.13Å; W8-W46 HydrophobicContact CH2-CB 3.43Å; W8-W46 VanDerWaalsContact CH2-CB 3.43Å; W8-W46 AromaticContact CH2-CD1 3.92Å; W8-W46 HydrophobicContact CH2-CG 4.02Å; W8-W46 HydrophobicContact CZ2-CB 4.05Å; W8-W46 AromaticContact CZ2-CD1 3.69Å; W8-W46 HydrophobicContact CZ2-CG 4.14Å; W8-W46 HydrophobicContact CZ3-CB 3.96Å; W8-L60 HydrophobicContact CD2-CD1 3.94Å; W8-L60 VanDerWaalsContact CE2-CD1 3.48Å; W8-L60 HydrophobicContact CG-CD1 4.24Å; W8-L60 HydrophobicContact CH2-CD1 4.49Å; W8-L60 HydrophobicContact CZ2-CD1 3.8Å
9D98.4Very high97.1Very high81 Ų8155.9 Ų55.943%0.43329%0.286SS..SBendtrans-7556.3173.2-164.123.3000112.3K32 Y33D9-K32 HydrophobicContact CB-CB 4.17Å; D9-K32 WeakPolarHBondContact OD1-CD 3.48Å; D9-K32 WeakPolarHBondContact OD1-CE 3.4Å; D9-K32 IonicContact OD1-NZ 3.32Å; D9-K32 PolarHBondContact OD1-NZ 3.22Å; D9-Y33 PolarHBondContact N-O 3.37Å
10I97.3Very high97.2Very high87 Ų8754.7 Ų54.745%0.44628%0.28SS..SBendtrans-140.3170.9175.266.4178.8000108.5Y7 W8 R18Y7-I10 HydrophobicContact CD1-CG1 4.47Å; Y7-I10 HydrophobicContact CE1-CD1 4.4Å; Y7-I10 HydrophobicContact CE1-CG1 3.93Å; W8-I10 HydrophobicContact CB-CD1 4.12Å; W8-I10 HydrophobicContact CB-CG1 3.83Å; W8-I10 PolarHBondContact O-N 2.87Å; I10-R18 PolarHBondContact O-NH1 3.43Å
11R97.6Very high97.3Very high171 Ų17152.1 Ų52.165%0.64527%0.266SS*.SBendtrans-62.2-69.1173-176.7177.5-175-163.80.8112.1H15 R18R11-H15 HydrophobicContact CG-CB 3.6Å; R11-H15 PolarHBondContact NE-CD2 2.75Å; R11-H15 PolarHBondContact NE-CE1 3.37Å; R11-H15 VanDerWaalsContact NE-CG 3.33Å; R11-H15 PolarHBondContact NE-NE2 3.3Å; R11-H15 VanDerWaalsContact NE-NE2 3.14Å; R11-H15 PolarHBondContact NH2-CD2 2.94Å; R11-H15 PolarHBondContact NH2-NE2 3.16Å; R11-H15 PolarHBondContact O-N 2.8Å; R11-R18 PolarHBondContact O-NH1 2.79Å
12G96Very high98.2Very high31 Ų3148.1 Ų48.132%0.3225%0.245SC..G310 helixtrans40.8-145175.700000116.3A14 H15G12-A14 VanDerWaalsContact C-N 3.28Å; G12-A14 PolarHBondContact O-N 2.84Å; G12-H15 PolarHBondContact O-N 2.9Å
13L97.9Very high98.4Very high59 Ų5954.2 Ų54.231%0.30926%0.264SS..G310 helixtrans-69.9-20.6-177.6-66.4170.8000113.5Y7 H15 P61 H108Y7-L13 HydrophobicContact CE2-CB 4.23Å; Y7-L13 PolarHBondContact OH-N 2.92Å; L13-H15 VanDerWaalsContact C-N 3.27Å; L13-H15 PolarHBondContact O-N 2.91Å; L13-P61 HydrophobicContact CB-CG 4.5Å; L13-H108 WeakPolarHBondContact CD2-NE2 3.31Å
14A98.5Very high98.4Very high0 Ų054.8 Ų54.80%027%0.268CS..G310 helixtrans-78.8-9.4-179.500000113.6Y7 G12 A16 I17 R18 P61Y7-A14 HydrophobicContact CD1-CB 3.34Å; Y7-A14 HydrophobicContact CD2-CB 4.14Å; Y7-A14 HydrophobicContact CE1-CB 3.95Å; Y7-A14 HydrophobicContact CG-CB 3.44Å; Y7-A14 VanDerWaalsContact CG-CB 3.44Å; G12-A14 VanDerWaalsContact C-N 3.28Å; G12-A14 PolarHBondContact O-N 2.84Å; A14-A16 PolarHBondContact O-N 3.28Å; A14-I17 WeakPolarHBondContact O-CB 3.46Å; A14-I17 PolarHBondContact O-N 3.38Å; A14-I17 VanDerWaalsContact O-N 3.15Å; A14-R18 WeakPolarHBondContact O-CG 3.46Å; A14-R18 PolarHBondContact O-N 3.45Å; A14-P61 HydrophobicContact CB-CB 4.48Å
15H98.6Very high98.4Very high59 Ų5959.1 Ų59.127%0.27329%0.291SS..Hα-helixtrans-61.9-45.4-172.5-170.365000113.8R11 G12 L13 I17 R18 L19R11-H15 HydrophobicContact CG-CB 3.6Å; R11-H15 PolarHBondContact NE-CD2 2.75Å; R11-H15 PolarHBondContact NE-CE1 3.37Å; R11-H15 VanDerWaalsContact NE-CG 3.33Å; R11-H15 PolarHBondContact NE-NE2 3.3Å; R11-H15 VanDerWaalsContact NE-NE2 3.14Å; R11-H15 PolarHBondContact NH2-CD2 2.94Å; R11-H15 PolarHBondContact NH2-NE2 3.16Å; R11-H15 PolarHBondContact O-N 2.8Å; G12-H15 PolarHBondContact O-N 2.9Å; L13-H15 VanDerWaalsContact C-N 3.27Å; L13-H15 PolarHBondContact O-N 2.91Å; H15-I17 VanDerWaalsContact C-N 3.27Å; H15-I17 PolarHBondContact O-N 2.88Å; H15-R18 PolarHBondContact O-N 3.03Å; H15-L19 WeakPolarHBondContact O-CG 3.17Å; H15-L19 PolarHBondContact O-N 3.21Å; H15-L19 VanDerWaalsContact O-N 3.11Å
16A98.6Very high98.4Very high50 Ų5060 Ų6041%0.41330%0.298SS..Hα-helixtrans-64.6-34.9176.800000111.8A14 L20 L77A14-A16 PolarHBondContact O-N 3.28Å; A16-L20 WeakPolarHBondContact O-CB 3.36Å; A16-L20 PolarHBondContact O-N 3.1Å; A16-L77 HydrophobicContact CB-CD1 4.14Å; A16-L77 HydrophobicContact CB-CD2 4.12Å
17I98.9Very high98.3Very high0 Ų064.1 Ų64.10%033%0.326CS..Hα-helixtrans-66.1-47.6178.5-59.9166.9000110.3L5 A14 H15 L19 L20 L21 P61 I76 L77 I80L5-I17 HydrophobicContact CD1-CG2 3.85Å; L5-I17 HydrophobicContact CD2-CB 4.48Å; L5-I17 HydrophobicContact CD2-CG2 3.93Å; A14-I17 WeakPolarHBondContact O-CB 3.46Å; A14-I17 PolarHBondContact O-N 3.38Å; A14-I17 VanDerWaalsContact O-N 3.15Å; H15-I17 VanDerWaalsContact C-N 3.27Å; H15-I17 PolarHBondContact O-N 2.88Å; I17-L19 PolarHBondContact O-N 2.93Å; I17-L20 PolarHBondContact O-N 3.26Å; I17-L21 HydrophobicContact CG2-CD1 3.89Å; I17-L21 HydrophobicContact CG2-CG 4.38Å; I17-L21 WeakPolarHBondContact O-CG 3.4Å; I17-L21 PolarHBondContact O-N 3.4Å; I17-P61 HydrophobicContact CD1-CB 4.09Å; I17-P61 HydrophobicContact CD1-CG 3.73Å; I17-I76 HydrophobicContact CD1-CB 4.01Å; I17-I76 HydrophobicContact CD1-CD1 4.09Å; I17-I76 HydrophobicContact CD1-CG2 3.82Å; I17-I76 HydrophobicContact CG1-CG2 4.05Å; I17-I76 HydrophobicContact CG2-CG2 3.72Å; I17-L77 HydrophobicContact CB-CD2 4.43Å; I17-L77 HydrophobicContact CG1-CD2 3.84Å; I17-L77 HydrophobicContact CG1-CG 3.93Å; I17-I80 HydrophobicContact CG2-CD1 3.99Å
18R98.8Very high98.3Very high32 Ų3265.3 Ų65.312%0.12133%0.331CS..Hα-helixtrans-56.1-50.9175.7-69172.7173.9134.2-3.3111.4L5 I10 R11 A14 H15 L20 L21 E22 E30L5-R18 HydrophobicContact CD2-CG 3.74Å; I10-R18 PolarHBondContact O-NH1 3.43Å; R11-R18 PolarHBondContact O-NH1 2.79Å; A14-R18 WeakPolarHBondContact O-CG 3.46Å; A14-R18 PolarHBondContact O-N 3.45Å; H15-R18 PolarHBondContact O-N 3.03Å; R18-L20 VanDerWaalsContact C-N 3.29Å; R18-L20 PolarHBondContact O-N 3.49Å; R18-L21 PolarHBondContact O-N 3.32Å; R18-E22 WeakPolarHBondContact O-CG 3.45Å; R18-E22 PolarHBondContact O-N 2.78Å; R18-E30 VanDerWaalsContact CD-OE1 3.28Å; R18-E30 WeakPolarHBondContact CD-OE1 3.18Å; R18-E30 VanDerWaalsContact CG-OE1 3.3Å; R18-E30 WeakPolarHBondContact CG-OE1 3.16Å; R18-E30 IonicContact CZ-OE2 2.86Å; R18-E30 VanDerWaalsContact CZ-OE2 3.32Å; R18-E30 VanDerWaalsContact NE-CD 3.29Å; R18-E30 IonicContact NE-OE1 2.8Å; R18-E30 PolarHBondContact NE-OE1 3.19Å; R18-E30 IonicContact NE-OE2 2.93Å; R18-E30 PolarHBondContact NE-OE2 3.08Å; R18-E30 IonicContact NH2-OE2 2.93Å; R18-E30 PolarHBondContact NH2-OE2 2.84Å
19L98.8Very high98.3Very high102 Ų10268.9 Ų68.953%0.53435%0.35SS..Hα-helixtrans-59.5-40.1178.3-68.8174.3000112.2H15 I17 Y23H15-L19 WeakPolarHBondContact O-CG 3.17Å; H15-L19 PolarHBondContact O-N 3.21Å; H15-L19 VanDerWaalsContact O-N 3.11Å; I17-L19 PolarHBondContact O-N 2.93Å; L19-Y23 VanDerWaalsContact O-CB 3.24Å; L19-Y23 WeakPolarHBondContact O-CB 3.38Å; L19-Y23 PolarHBondContact O-N 3.34Å
20L98.8Very high98.3Very high32 Ų3268 Ų6817%0.16834%0.343CS..Hα-helixtrans-68.9-40.3179-174.661.4000112A16 I17 R18 Y23 T24 L77 I80 L86A16-L20 WeakPolarHBondContact O-CB 3.36Å; A16-L20 PolarHBondContact O-N 3.1Å; I17-L20 PolarHBondContact O-N 3.26Å; R18-L20 VanDerWaalsContact C-N 3.29Å; R18-L20 PolarHBondContact O-N 3.49Å; L20-Y23 HydrophobicContact CD1-CD1 4.45Å; L20-Y23 PolarHBondContact O-N 3.35Å; L20-T24 HydrophobicContact CD1-CG2 4.15Å; L20-T24 WeakPolarHBondContact O-CG2 3.37Å; L20-T24 PolarHBondContact O-N 3.4Å; L20-T24 PolarHBondContact O-OG1 2.78Å; L20-L77 HydrophobicContact CB-CD2 4.25Å; L20-L77 HydrophobicContact CD2-CD2 3.7Å; L20-I80 HydrophobicContact CD2-CB 3.82Å; L20-I80 HydrophobicContact CD2-CD1 4.42Å; L20-I80 HydrophobicContact CD2-CG2 3.78Å; L20-I80 HydrophobicContact CG-CB 4.38Å; L20-I80 HydrophobicContact CG-CG2 3.79Å; L20-L86 HydrophobicContact CD1-CD1 3.94Å
21L98.8Very high98.4Very high0 Ų067.5 Ų67.50%034%0.338CS..Hα-helixtrans-62.9-44.3176.2-72.4166.7000111.7M3 L5 I17 R18 T24 D25 S26 Y28 I80M3-L21 HydrophobicContact CE-CD2 3.58Å; M3-L21 HydrophobicContact SD-CD2 4.49Å; L5-L21 HydrophobicContact CB-CD1 4.4Å; L5-L21 HydrophobicContact CD2-CD1 3.97Å; I17-L21 HydrophobicContact CG2-CD1 3.89Å; I17-L21 HydrophobicContact CG2-CG 4.38Å; I17-L21 WeakPolarHBondContact O-CG 3.4Å; I17-L21 PolarHBondContact O-N 3.4Å; R18-L21 PolarHBondContact O-N 3.32Å; L21-T24 PolarHBondContact O-OG1 2.84Å; L21-D25 PolarHBondContact O-N 2.88Å; L21-S26 WeakPolarHBondContact O-CB 3.47Å; L21-S26 PolarHBondContact O-N 2.78Å; L21-Y28 HydrophobicContact CB-CD1 3.81Å; L21-Y28 HydrophobicContact CB-CE1 3.76Å; L21-Y28 HydrophobicContact CB-CG 4.28Å; L21-Y28 HydrophobicContact CD1-CD1 4.22Å; L21-Y28 HydrophobicContact CD1-CD2 3.64Å; L21-Y28 HydrophobicContact CD1-CE1 4.47Å; L21-Y28 HydrophobicContact CD1-CE2 3.89Å; L21-Y28 HydrophobicContact CD1-CG 3.81Å; L21-Y28 HydrophobicContact CG-CD1 4.45Å; L21-Y28 HydrophobicContact CG-CG 4.45Å; L21-I80 HydrophobicContact CD2-CD1 3.72Å; L21-I80 HydrophobicContact CD2-CG1 4.24Å; L21-I80 HydrophobicContact CG-CD1 3.93Å
22E98.7Very high98.4Very high124 Ų12464.1 Ų64.158%0.57933%0.328SS*.Hα-helixtrans-63.1-45.6173.8-66-62.6152.100111.4R18 T24 D25 Y28R18-E22 WeakPolarHBondContact O-CG 3.45Å; R18-E22 PolarHBondContact O-N 2.78Å; E22-T24 VanDerWaalsContact C-N 3.29Å; E22-T24 PolarHBondContact O-N 3.47Å; E22-D25 PolarHBondContact O-N 2.92Å; E22-D25 VanDerWaalsContact O-N 3.1Å; E22-Y28 VanDerWaalsContact OE1-CE1 3.24Å; E22-Y28 WeakPolarHBondContact OE1-CE1 3.24Å; E22-Y28 PolarHBondContact OE1-OH 2.85Å
23Y98.7Very high98.5Very high173 Ų17362.7 Ų62.768%0.67831%0.313SS*.Hα-helixtrans-61.2-37.1-179.6176.2-101.7000112.8L19 L20 D25 L86L19-Y23 VanDerWaalsContact O-CB 3.24Å; L19-Y23 WeakPolarHBondContact O-CB 3.38Å; L19-Y23 PolarHBondContact O-N 3.34Å; L20-Y23 HydrophobicContact CD1-CD1 4.45Å; L20-Y23 PolarHBondContact O-N 3.35Å; Y23-D25 VanDerWaalsContact C-N 3.26Å; Y23-D25 PolarHBondContact O-N 2.9Å; Y23-L86 HydrophobicContact CD1-CD1 4.22Å; Y23-L86 HydrophobicContact CE1-CD1 4.04Å; Y23-L86 HydrophobicContact CE1-CD2 4.45Å
24T98.5Very high98.5Very high21 Ų2163.2 Ų63.213%0.12932%0.319CS..THydrogen-bonded Turntrans-86.87.717961.10000113.8L20 L21 E22 S26 I80 H84 L86L20-T24 HydrophobicContact CD1-CG2 4.15Å; L20-T24 WeakPolarHBondContact O-CG2 3.37Å; L20-T24 PolarHBondContact O-N 3.4Å; L20-T24 PolarHBondContact O-OG1 2.78Å; L21-T24 PolarHBondContact O-OG1 2.84Å; E22-T24 VanDerWaalsContact C-N 3.29Å; E22-T24 PolarHBondContact O-N 3.47Å; T24-S26 PolarHBondContact O-N 3.38Å; T24-S26 PolarHBondContact OG1-OG 3.03Å; T24-I80 HydrophobicContact CG2-CG2 4.4Å; T24-H84 HydrophobicContact CG2-CB 4.07Å; T24-L86 HydrophobicContact CG2-CD1 3.7Å
25D98.2Very high98.5Very high154 Ų15467.2 Ų67.282%0.82434%0.338SS*.THydrogen-bonded Turntrans51.238.2-175.7-164.737.4000112L21 E22 Y23L21-D25 PolarHBondContact O-N 2.88Å; E22-D25 PolarHBondContact O-N 2.92Å; E22-D25 VanDerWaalsContact O-N 3.1Å; Y23-D25 VanDerWaalsContact C-N 3.26Å; Y23-D25 PolarHBondContact O-N 2.9Å
26S98.2Very high98.4Very high19 Ų1965.7 Ų65.713%0.13334%0.339CS..  trans-72.8135.3-178.2-75.80000111M3 L21 T24 Y28M3-S26 VanDerWaalsContact CE-CB 3.43Å; L21-S26 WeakPolarHBondContact O-CB 3.47Å; L21-S26 PolarHBondContact O-N 2.78Å; T24-S26 PolarHBondContact O-N 3.38Å; T24-S26 PolarHBondContact OG1-OG 3.03Å; S26-Y28 WeakPolarHBondContact O-CD1 3.37Å; S26-Y28 PolarHBondContact O-N 3.35Å
27S98.3Very high98.3Very high86 Ų8670.3 Ų70.360%0.60136%0.356SS*.  trans-76110.1168.1-175.70000110.1P2 M3P2-S27 WeakPolarHBondContact CA-O 3.43Å; M3-S27 PolarHBondContact N-O 2.97Å
28Y98.7Very high98Very high44 Ų4473.3 Ų73.317%0.17338%0.381CS..EExtended strand (participates in β ladder)trans-143.9158.1177.879.7-71.4000112.9M3 L5 L21 E22 S26 E30M3-Y28 CarbonylContact O-C 3.56Å; M3-Y28 WeakPolarHBondContact O-CA 3.45Å; M3-Y28 WeakPolarHBondContact O-CB 3.09Å; L5-Y28 HydrophobicContact CB-CD2 4.25Å; L5-Y28 HydrophobicContact CD2-CE2 4.48Å; L21-Y28 HydrophobicContact CB-CD1 3.81Å; L21-Y28 HydrophobicContact CB-CE1 3.76Å; L21-Y28 HydrophobicContact CB-CG 4.28Å; L21-Y28 HydrophobicContact CD1-CD1 4.22Å; L21-Y28 HydrophobicContact CD1-CD2 3.64Å; L21-Y28 HydrophobicContact CD1-CE1 4.47Å; L21-Y28 HydrophobicContact CD1-CE2 3.89Å; L21-Y28 HydrophobicContact CD1-CG 3.81Å; L21-Y28 HydrophobicContact CG-CD1 4.45Å; L21-Y28 HydrophobicContact CG-CG 4.45Å; E22-Y28 VanDerWaalsContact OE1-CE1 3.24Å; E22-Y28 WeakPolarHBondContact OE1-CE1 3.24Å; E22-Y28 PolarHBondContact OE1-OH 2.85Å; S26-Y28 WeakPolarHBondContact O-CD1 3.37Å; S26-Y28 PolarHBondContact O-N 3.35Å; Y28-E30 HydrophobicContact CD2-CG 4.14Å; Y28-E30 HydrophobicContact CE2-CG 3.62Å
29E98.6Very high97.9Very high122 Ų12277 Ų7757%0.5741%0.409SS*.EExtended strand (participates in β ladder)trans-119.2150.8167.8-67.3-179-177.700109.6P2 M3 I4 L5P2-E29 HydrophobicContact CB-CG 4.17Å; P2-E29 HydrophobicContact CG-CG 4Å; M3-E29 PolarHBondContact O-N 3Å; I4-E29 WeakPolarHBondContact CA-O 3.43Å; L5-E29 PolarHBondContact N-O 3.5Å
30E98.3Very high97.7Very high61 Ų6178.9 Ų78.929%0.28542%0.42SS..EExtended strand (participates in β ladder)trans-102.5122.2174.1-69.1-161.9-156.800111.9L5 R18 Y28 K32L5-E30 HydrophobicContact CD2-CG 4.47Å; L5-E30 CarbonylContact O-C 3.47Å; L5-E30 WeakPolarHBondContact O-CA 3.42Å; R18-E30 VanDerWaalsContact CD-OE1 3.28Å; R18-E30 WeakPolarHBondContact CD-OE1 3.18Å; R18-E30 VanDerWaalsContact CG-OE1 3.3Å; R18-E30 WeakPolarHBondContact CG-OE1 3.16Å; R18-E30 IonicContact CZ-OE2 2.86Å; R18-E30 VanDerWaalsContact CZ-OE2 3.32Å; R18-E30 VanDerWaalsContact NE-CD 3.29Å; R18-E30 IonicContact NE-OE1 2.8Å; R18-E30 PolarHBondContact NE-OE1 3.19Å; R18-E30 IonicContact NE-OE2 2.93Å; R18-E30 PolarHBondContact NE-OE2 3.08Å; R18-E30 IonicContact NH2-OE2 2.93Å; R18-E30 PolarHBondContact NH2-OE2 2.84Å; Y28-E30 HydrophobicContact CD2-CG 4.14Å; Y28-E30 HydrophobicContact CE2-CG 3.62Å; E30-K32 HydrophobicContact CB-CG 4.15Å; E30-K32 PolarHBondContact O-N 3.02Å; E30-K32 VanDerWaalsContact OE2-CE 3.31Å; E30-K32 WeakPolarHBondContact OE2-CE 3.37Å
31K98.5Very high97.6Very high77 Ų7782.9 Ų82.934%0.33543%0.433SS..EExtended strand (participates in β ladder)trans-87.399.5161.2178.269.4173.6-163.60108.2I4 L5 G6 Y7 Y33 E49 Y62I4-K31 HydrophobicContact CG2-CB 4.08Å; L5-K31 PolarHBondContact O-N 3.31Å; G6-K31 WeakPolarHBondContact CA-O 3.44Å; Y7-K31 PolarHBondContact N-O 3.04Å; Y7-K31 VanDerWaalsContact N-O 3.13Å; K31-Y33 HydrophobicContact CG-CE1 4.2Å; K31-Y33 HydrophobicContact CG-CE2 3.79Å; K31-E49 WeakPolarHBondContact CE-OE1 3.29Å; K31-E49 VanDerWaalsContact CE-OE2 3.28Å; K31-E49 WeakPolarHBondContact CE-OE2 3.35Å; K31-E49 IonicContact NZ-OE1 2.78Å; K31-E49 PolarHBondContact NZ-OE1 3.32Å; K31-E49 IonicContact NZ-OE2 3.32Å; K31-E49 PolarHBondContact NZ-OE2 2.99Å; K31-Y62 WeakPolarHBondContact CG-OH 3.47Å
32K98.6Very high97.5Very high100 Ų10086.7 Ų86.744%0.43545%0.454SS..EExtended strand (participates in β ladder)trans-90.1122.4177.1-70175.7162.1-145.30110.5Y7 D9 E30Y7-K32 WeakPolarHBondContact O-CA 3.28Å; D9-K32 HydrophobicContact CB-CB 4.17Å; D9-K32 WeakPolarHBondContact OD1-CD 3.48Å; D9-K32 WeakPolarHBondContact OD1-CE 3.4Å; D9-K32 IonicContact OD1-NZ 3.32Å; D9-K32 PolarHBondContact OD1-NZ 3.22Å; E30-K32 HydrophobicContact CB-CG 4.15Å; E30-K32 PolarHBondContact O-N 3.02Å; E30-K32 VanDerWaalsContact OE2-CE 3.31Å; E30-K32 WeakPolarHBondContact OE2-CE 3.37Å
33Y98.5Very high97.5Very high1 Ų187.3 Ų87.30%0.00445%0.451CS..EExtended strand (participates in β ladder)trans-94.5127.6171.2-60.5-81.4000109.1Y7 W8 D9 K31 Q45 W46 E49 L60 Y62Y7-Y33 WeakPolarHBondContact O-CD2 3.35Å; Y7-Y33 PolarHBondContact O-N 2.92Å; W8-Y33 CarbonylContact C-O 3.57Å; W8-Y33 WeakPolarHBondContact CA-O 3.33Å; D9-Y33 PolarHBondContact N-O 3.37Å; K31-Y33 HydrophobicContact CG-CE1 4.2Å; K31-Y33 HydrophobicContact CG-CE2 3.79Å; Y33-Q45 HydrophobicContact CD1-CB 4.09Å; Y33-W46 HydrophobicContact CD1-CB 3.91Å; Y33-W46 HydrophobicContact CD2-CE3 4.46Å; Y33-W46 HydrophobicContact CE1-CB 4.36Å; Y33-W46 AromaticContact CE1-CE3 3.98Å; Y33-W46 HydrophobicContact CE1-CE3 3.98Å; Y33-W46 AromaticContact CE2-CE3 3.9Å; Y33-W46 HydrophobicContact CE2-CE3 3.9Å; Y33-W46 HydrophobicContact CE2-CZ3 4.35Å; Y33-W46 HydrophobicContact CG-CB 4.05Å; Y33-W46 AromaticContact CZ-CE3 3.61Å; Y33-E49 PolarHBondContact OH-OE2 2.61Å; Y33-L60 HydrophobicContact CD2-CD1 4.18Å; Y33-L60 HydrophobicContact CD2-CD2 3.93Å; Y33-L60 HydrophobicContact CE2-CD2 3.78Å; Y33-Y62 AromaticContact CE2-CE1 3.83Å; Y33-Y62 HydrophobicContact CE2-CE1 3.83Å; Y33-Y62 PolarHBondContact OH-OH 3.49Å
34T98.1Very high97.5Very high71 Ų7180.9 Ų80.944%0.43643%0.431SS..PPolyproline II helixtrans-92.7130.2174.4-53.10000109.1
35M97.1Very high97.5Very high84 Ų8484.2 Ų84.241%0.41445%0.445SS..PPolyproline II helixtrans-84.9135.9167.6-176.2171.763.400108.3W8 Y41 D42 R43W8-M35 HydrophobicContact CE3-CB 4.49Å; M35-Y41 HydrophobicContact CE-CD1 3.88Å; M35-Y41 HydrophobicContact CE-CE1 4.47Å; M35-Y41 HydrophobicContact CG-CD1 4.48Å; M35-Y41 HydrophobicContact SD-CD1 4.17Å; M35-Y41 HydrophobicContact SD-CG 4.47Å; M35-D42 CarbonylContact C-O 3.48Å; M35-D42 WeakPolarHBondContact CA-O 3.49Å; M35-R43 HydrophobicContact CG-CG 4.49Å
36G96.4Very high97.5Very high27 Ų2777.4 Ų77.428%0.27841%0.408SS..PPolyproline II helixtrans-62.7167.4177.100000113Y41 D42G36-Y41 WeakPolarHBondContact O-CA 3.48Å; G36-D42 PolarHBondContact N-O 3.05Å
37D96.5Very high97.4Very high146 Ų14681 Ų8178%0.78143%0.425SS*.PPolyproline II helixtrans-70.1164.6-179.7-67.7-45.5000112.8D40 Y41D37-D40 PolarHBondContact O-N 2.88Å; D37-Y41 PolarHBondContact O-N 3.33Å
38A93.5Very high97.4Very high64 Ų6481.7 Ų81.753%0.52942%0.422SS..THydrogen-bonded Turntrans-64150.2171.500000111.1Y41A38-Y41 HydrophobicContact CB-CE1 3.97Å; A38-Y41 HydrophobicContact CB-CE2 4.17Å
39P95.3Very high97.3Very high108 Ų10882.7 Ų82.770%0.70143%0.428SS*.THydrogen-bonded Turncis-88.4-8.31.435.5-35.3000114Y41P39-Y41 WeakPolarHBondContact O-CD2 3.39Å
40D96.1Very high97.2Very high142 Ų14279.3 Ų79.376%0.75941%0.412SS*.THydrogen-bonded Turntrans-78.4-30.4-167.1-63.7-25.2000112.8D37 D42D37-D40 PolarHBondContact O-N 2.88Å; D40-D42 VanDerWaalsContact C-N 3.29Å; D40-D42 PolarHBondContact O-N 2.93Å
41Y95.5Very high97.2Very high117 Ų11783.9 Ų83.946%0.45943%0.431SS..  trans49.247.8178.9-62.5-69.5000113M35 G36 D37 A38 P39 R43M35-Y41 HydrophobicContact CE-CD1 3.88Å; M35-Y41 HydrophobicContact CE-CE1 4.47Å; M35-Y41 HydrophobicContact CG-CD1 4.48Å; M35-Y41 HydrophobicContact SD-CD1 4.17Å; M35-Y41 HydrophobicContact SD-CG 4.47Å; G36-Y41 WeakPolarHBondContact O-CA 3.48Å; D37-Y41 PolarHBondContact O-N 3.33Å; A38-Y41 HydrophobicContact CB-CE1 3.97Å; A38-Y41 HydrophobicContact CB-CE2 4.17Å; P39-Y41 WeakPolarHBondContact O-CD2 3.39Å; Y41-R43 VanDerWaalsContact O-CG 3.29Å; Y41-R43 WeakPolarHBondContact O-CG 3.17Å; Y41-R43 PolarHBondContact O-N 3.45Å
42D97.8Very high97.2Very high80 Ų8088 Ų8843%0.42845%0.449SS..  trans-52.9133.2-174.6176.443.8000112.2M35 G36 D40 S44M35-D42 CarbonylContact C-O 3.48Å; M35-D42 WeakPolarHBondContact CA-O 3.49Å; G36-D42 PolarHBondContact N-O 3.05Å; D40-D42 VanDerWaalsContact C-N 3.29Å; D40-D42 PolarHBondContact O-N 2.93Å; D42-S44 VanDerWaalsContact OD1-CB 3.29Å; D42-S44 WeakPolarHBondContact OD1-CB 3.45Å; D42-S44 PolarHBondContact OD1-N 3.32Å; D42-S44 PolarHBondContact OD1-OG 3.29Å; D42-S44 VanDerWaalsContact OD2-CB 3.3Å; D42-S44 WeakPolarHBondContact OD2-CB 3.42Å; D42-S44 PolarHBondContact OD2-N 3.03Å; D42-S44 PolarHBondContact OD2-OG 2.86Å
43R98.1Very high97.1Very high136 Ų13684.9 Ų84.951%0.51344%0.437SS..  trans-116.211.1-178.5-57.8-172.9-169.91712112.2W8 M35 Y41 Q45 W46 L47W8-R43 HydrophobicContact CH2-CB 3.96Å; W8-R43 HydrophobicContact CH2-CG 4.13Å; M35-R43 HydrophobicContact CG-CG 4.49Å; Y41-R43 VanDerWaalsContact O-CG 3.29Å; Y41-R43 WeakPolarHBondContact O-CG 3.17Å; Y41-R43 PolarHBondContact O-N 3.45Å; R43-Q45 PolarHBondContact O-N 3.32Å; R43-W46 PolarHBondContact O-N 3.17Å; R43-W46 VanDerWaalsContact O-N 3.08Å; R43-L47 HydrophobicContact CB-CD1 3.93Å; R43-L47 HydrophobicContact CB-CG 4.09Å; R43-L47 WeakPolarHBondContact O-CG 3.38Å; R43-L47 PolarHBondContact O-N 3.03Å
44S98.2Very high97.1Very high39 Ų3987 Ų8727%0.27346%0.459SS..Hα-helixtrans-54.1-38.6-172.967.90000112.9D42 W46 L47 N48D42-S44 VanDerWaalsContact OD1-CB 3.29Å; D42-S44 WeakPolarHBondContact OD1-CB 3.45Å; D42-S44 PolarHBondContact OD1-N 3.32Å; D42-S44 PolarHBondContact OD1-OG 3.29Å; D42-S44 VanDerWaalsContact OD2-CB 3.3Å; D42-S44 WeakPolarHBondContact OD2-CB 3.42Å; D42-S44 PolarHBondContact OD2-N 3.03Å; D42-S44 PolarHBondContact OD2-OG 2.86Å; S44-W46 VanDerWaalsContact C-N 3.28Å; S44-W46 PolarHBondContact O-N 2.86Å; S44-L47 PolarHBondContact O-N 3.02Å; S44-N48 WeakPolarHBondContact O-CB 3.36Å; S44-N48 PolarHBondContact O-N 2.83Å; S44-N48 PolarHBondContact O-ND2 3.47Å; S44-N48 VanDerWaalsContact O-ND2 3.16Å
45Q98.1Very high97.1Very high90 Ų9084.2 Ų84.242%0.42144%0.441SS..Hα-helixtrans-52.6-45.8177.9-66.7-166.44.800112.3Y33 R43Y33-Q45 HydrophobicContact CD1-CB 4.09Å; R43-Q45 PolarHBondContact O-N 3.32Å
46W98.3Very high97.1Very high12 Ų1286.7 Ų86.75%0.04546%0.456CS..Hα-helixtrans-77.5-48.6176.5168.4-135.1000111.7W8 Y33 R43 S44 N48 E49 K50 L53 L55 L60 Y62W8-W46 HydrophobicContact CH2-CB 3.43Å; W8-W46 VanDerWaalsContact CH2-CB 3.43Å; W8-W46 AromaticContact CH2-CD1 3.92Å; W8-W46 HydrophobicContact CH2-CG 4.02Å; W8-W46 HydrophobicContact CZ2-CB 4.05Å; W8-W46 AromaticContact CZ2-CD1 3.69Å; W8-W46 HydrophobicContact CZ2-CG 4.14Å; W8-W46 HydrophobicContact CZ3-CB 3.96Å; Y33-W46 HydrophobicContact CD1-CB 3.91Å; Y33-W46 HydrophobicContact CD2-CE3 4.46Å; Y33-W46 HydrophobicContact CE1-CB 4.36Å; Y33-W46 AromaticContact CE1-CE3 3.98Å; Y33-W46 HydrophobicContact CE1-CE3 3.98Å; Y33-W46 AromaticContact CE2-CE3 3.9Å; Y33-W46 HydrophobicContact CE2-CE3 3.9Å; Y33-W46 HydrophobicContact CE2-CZ3 4.35Å; Y33-W46 HydrophobicContact CG-CB 4.05Å; Y33-W46 AromaticContact CZ-CE3 3.61Å; R43-W46 PolarHBondContact O-N 3.17Å; R43-W46 VanDerWaalsContact O-N 3.08Å; S44-W46 VanDerWaalsContact C-N 3.28Å; S44-W46 PolarHBondContact O-N 2.86Å; W46-N48 PolarHBondContact O-N 3.3Å; W46-E49 PolarHBondContact O-N 2.86Å; W46-K50 HydrophobicContact CD2-CB 4.12Å; W46-K50 HydrophobicContact CE3-CB 4.24Å; W46-K50 HydrophobicContact CH2-CB 4Å; W46-K50 HydrophobicContact CH2-CG 3.93Å; W46-K50 HydrophobicContact CZ2-CB 3.85Å; W46-K50 HydrophobicContact CZ2-CD 3.94Å; W46-K50 HydrophobicContact CZ2-CG 3.51Å; W46-K50 HydrophobicContact CZ3-CB 4.18Å; W46-K50 WeakPolarHBondContact O-CB 3.44Å; W46-K50 PolarHBondContact O-N 3.16Å; W46-L53 HydrophobicContact CH2-CD1 4.33Å; W46-L53 HydrophobicContact CZ3-CD1 3.77Å; W46-L55 HydrophobicContact CH2-CD1 4.25Å; W46-L60 HydrophobicContact CB-CD1 4.38Å; W46-L60 HydrophobicContact CD2-CD1 3.79Å; W46-L60 HydrophobicContact CD2-CD2 4.23Å; W46-L60 HydrophobicContact CD2-CG 3.98Å; W46-L60 HydrophobicContact CE3-CD1 4.43Å; W46-L60 HydrophobicContact CE3-CD2 4.14Å; W46-L60 HydrophobicContact CE3-CG 4.39Å; W46-L60 HydrophobicContact CG-CD1 3.73Å; W46-L60 HydrophobicContact CG-CG 4.43Å; W46-L60 HydrophobicContact CH2-CD2 4.16Å; W46-L60 HydrophobicContact CH2-CG 4.32Å; W46-L60 HydrophobicContact CZ2-CD2 4.26Å; W46-L60 HydrophobicContact CZ2-CG 3.9Å; W46-L60 HydrophobicContact CZ3-CD2 4.1Å; W46-Y62 HydrophobicContact CH2-CD1 4.16Å; W46-Y62 HydrophobicContact CH2-CE1 4.2Å; W46-Y62 HydrophobicContact CZ3-CD1 4.19Å; W46-Y62 AromaticContact CZ3-CE1 3.75Å; W46-Y62 HydrophobicContact CZ3-CE1 3.75Å
47L97.9Very high97.2Very high94 Ų9493 Ų9349%0.49248%0.476SS..Hα-helixtrans-62.5-30-172.6-65.2178.9000112.7R43 S44 E49 K50R43-L47 HydrophobicContact CB-CD1 3.93Å; R43-L47 HydrophobicContact CB-CG 4.09Å; R43-L47 WeakPolarHBondContact O-CG 3.38Å; R43-L47 PolarHBondContact O-N 3.03Å; S44-L47 PolarHBondContact O-N 3.02Å; L47-E49 VanDerWaalsContact C-N 3.33Å; L47-E49 PolarHBondContact O-N 2.93Å; L47-K50 HydrophobicContact CD2-CD 4.4Å
48N98.1Very high97.3Very high101 Ų10187.4 Ų87.454%0.5445%0.448SS..THydrogen-bonded Turntrans-72.5-22.9177.2-70.4-20.5000113.6S44 W46 K52S44-N48 WeakPolarHBondContact O-CB 3.36Å; S44-N48 PolarHBondContact O-N 2.83Å; S44-N48 PolarHBondContact O-ND2 3.47Å; S44-N48 VanDerWaalsContact O-ND2 3.16Å; W46-N48 PolarHBondContact O-N 3.3Å; N48-K52 WeakPolarHBondContact O-CD 3.46Å; N48-K52 WeakPolarHBondContact O-CE 3.32Å; N48-K52 PolarHBondContact O-NZ 3.5Å
49E96.1Very high97.6Very high64 Ų6487.6 Ų87.630%0.29944%0.44SS..THydrogen-bonded Turntrans-106-22.9-179.5-67.8-173.8-152.500112.8K31 Y33 W46 L47 F51 K52K31-E49 WeakPolarHBondContact CE-OE1 3.29Å; K31-E49 VanDerWaalsContact CE-OE2 3.28Å; K31-E49 WeakPolarHBondContact CE-OE2 3.35Å; K31-E49 IonicContact NZ-OE1 2.78Å; K31-E49 PolarHBondContact NZ-OE1 3.32Å; K31-E49 IonicContact NZ-OE2 3.32Å; K31-E49 PolarHBondContact NZ-OE2 2.99Å; Y33-E49 PolarHBondContact OH-OE2 2.61Å; W46-E49 PolarHBondContact O-N 2.86Å; L47-E49 VanDerWaalsContact C-N 3.33Å; L47-E49 PolarHBondContact O-N 2.93Å; E49-F51 VanDerWaalsContact C-N 3.29Å; E49-F51 PolarHBondContact O-N 2.93Å; E49-K52 WeakPolarHBondContact O-CB 3.19Å; E49-K52 PolarHBondContact O-N 2.57Å
50K97.3Very high97.7Very high52 Ų5283 Ų8323%0.22641%0.41CS..THydrogen-bonded Turntrans-40.6-49.2-170.7178.3169.9-176.1179.40115W46 L47 P58W46-K50 HydrophobicContact CD2-CB 4.12Å; W46-K50 HydrophobicContact CE3-CB 4.24Å; W46-K50 HydrophobicContact CH2-CB 4Å; W46-K50 HydrophobicContact CH2-CG 3.93Å; W46-K50 HydrophobicContact CZ2-CB 3.85Å; W46-K50 HydrophobicContact CZ2-CD 3.94Å; W46-K50 HydrophobicContact CZ2-CG 3.51Å; W46-K50 HydrophobicContact CZ3-CB 4.18Å; W46-K50 WeakPolarHBondContact O-CB 3.44Å; W46-K50 PolarHBondContact O-N 3.16Å; L47-K50 HydrophobicContact CD2-CD 4.4Å; K50-P58 HydrophobicContact CD-CB 4.43Å; K50-P58 WeakPolarHBondContact CE-O 3.35Å; K50-P58 HydrophobicContact CG-CB 3.63Å; K50-P58 WeakPolarHBondContact O-CB 3.31Å
51F97.9Very high97.8Very high156 Ų15676.4 Ų76.468%0.68437%0.374SS*.THydrogen-bonded Turntrans-96.54.3-175.2-58.6-74.8000114.3E49 P58E49-F51 VanDerWaalsContact C-N 3.29Å; E49-F51 PolarHBondContact O-N 2.93Å; F51-P58 HydrophobicContact CD1-CB 4.26Å; F51-P58 HydrophobicContact CD1-CG 3.84Å; F51-P58 HydrophobicContact CE1-CB 4.26Å; F51-P58 HydrophobicContact CE1-CG 4.06Å
52K98Very high98Very high165 Ų16571 Ų7172%0.71735%0.353SS*.THydrogen-bonded Turntrans-99.9-9.9-177.6-61176.1-177.7160.60113.3N48 E49N48-K52 WeakPolarHBondContact O-CD 3.46Å; N48-K52 WeakPolarHBondContact O-CE 3.32Å; N48-K52 PolarHBondContact O-NZ 3.5Å; E49-K52 WeakPolarHBondContact O-CB 3.19Å; E49-K52 PolarHBondContact O-N 2.57Å
53L96.9Very high98.1Very high34 Ų3467.2 Ų67.218%0.17833%0.333CS..SBendtrans-83.9-13.2-176.5-59.6174.8000113.1W46 L55 Y62 K69W46-L53 HydrophobicContact CH2-CD1 4.33Å; W46-L53 HydrophobicContact CZ3-CD1 3.77Å; L53-L55 HydrophobicContact CB-CD1 4.15Å; L53-L55 HydrophobicContact CB-CG 3.98Å; L53-L55 HydrophobicContact CD1-CD1 4.07Å; L53-Y62 HydrophobicContact CD1-CD1 4.16Å; L53-Y62 HydrophobicContact CD1-CE1 3.53Å; L53-Y62 HydrophobicContact CD1-CE2 4.27Å; L53-K69 WeakPolarHBondContact O-CD 3.36Å; L53-K69 WeakPolarHBondContact O-CE 3.39Å; L53-K69 PolarHBondContact O-NZ 3.25Å
54G97.8Very high98.1Very high45 Ų4562.2 Ų62.246%0.46432%0.316SS..  trans6737.4-176.300000113.2K69G54-K69 WeakPolarHBondContact O-CD 3.48Å
55L97.8Very high98.1Very high12 Ų1261.7 Ų61.76%0.06331%0.31CS..  trans-80.1137.8170.3-58.2165.7000108.7W46 L53 F57 P58 Y62 K69 T71W46-L55 HydrophobicContact CH2-CD1 4.25Å; L53-L55 HydrophobicContact CB-CD1 4.15Å; L53-L55 HydrophobicContact CB-CG 3.98Å; L53-L55 HydrophobicContact CD1-CD1 4.07Å; L55-F57 PolarHBondContact O-N 3.08Å; L55-P58 HydrophobicContact CB-CB 4.47Å; L55-P58 HydrophobicContact CB-CG 4.22Å; L55-P58 WeakPolarHBondContact O-CD 3.43Å; L55-Y62 HydrophobicContact CD1-CD1 4.02Å; L55-Y62 HydrophobicContact CD1-CG 4.11Å; L55-Y62 HydrophobicContact CD2-CG 4.37Å; L55-K69 HydrophobicContact CD2-CB 4.08Å; L55-T71 HydrophobicContact CB-CG2 4.14Å; L55-T71 HydrophobicContact CD1-CG2 4.01Å; L55-T71 HydrophobicContact CD2-CG2 3.89Å; L55-T71 HydrophobicContact CG-CG2 4.23Å
56D98.1Very high98.1Very high137 Ų13760 Ų6073%0.73332%0.316SS*.SBendtrans-63.5-42.1178.1-61.5-51000111.9
57F98.3Very high98Very high159 Ų15963.8 Ų63.870%0.69735%0.351SS*.SBendtrans-125.581.3176.1-60.1-80000110.3L55 N59 T71L55-F57 PolarHBondContact O-N 3.08Å; F57-N59 PolarHBondContact O-N 3.19Å; F57-T71 WeakPolarHBondContact O-CG2 3.24Å; F57-T71 PolarHBondContact O-OG1 3.48Å
58P98.6Very high98Very high29 Ų2964.4 Ų64.419%0.18835%0.351CS..  trans-53.7110.2-172.1-29.236.3000114.1K50 F51 L55K50-P58 HydrophobicContact CD-CB 4.43Å; K50-P58 WeakPolarHBondContact CE-O 3.35Å; K50-P58 HydrophobicContact CG-CB 3.63Å; K50-P58 WeakPolarHBondContact O-CB 3.31Å; F51-P58 HydrophobicContact CD1-CB 4.26Å; F51-P58 HydrophobicContact CD1-CG 3.84Å; F51-P58 HydrophobicContact CE1-CB 4.26Å; F51-P58 HydrophobicContact CE1-CG 4.06Å; L55-P58 HydrophobicContact CB-CB 4.47Å; L55-P58 HydrophobicContact CB-CG 4.22Å; L55-P58 WeakPolarHBondContact O-CD 3.43Å
59N98.7Very high98.1Very high68 Ų6863.6 Ų63.636%0.36434%0.342SS..  trans-153.4168.8-176.7-155.54.8000111.8F57F57-N59 PolarHBondContact O-N 3.19Å
60L98.6Very high98.2Very high11 Ų1162 Ų626%0.05834%0.336CS..SBendtrans-115.7135.2171.8-66.5172.7000109.4Y7 W8 Y33 W46 Y62Y7-L60 HydrophobicContact CD2-CB 3.82Å; Y7-L60 HydrophobicContact CE2-CB 4.12Å; W8-L60 HydrophobicContact CD2-CD1 3.94Å; W8-L60 VanDerWaalsContact CE2-CD1 3.48Å; W8-L60 HydrophobicContact CG-CD1 4.24Å; W8-L60 HydrophobicContact CH2-CD1 4.49Å; W8-L60 HydrophobicContact CZ2-CD1 3.8Å; Y33-L60 HydrophobicContact CD2-CD1 4.18Å; Y33-L60 HydrophobicContact CD2-CD2 3.93Å; Y33-L60 HydrophobicContact CE2-CD2 3.78Å; W46-L60 HydrophobicContact CB-CD1 4.38Å; W46-L60 HydrophobicContact CD2-CD1 3.79Å; W46-L60 HydrophobicContact CD2-CD2 4.23Å; W46-L60 HydrophobicContact CD2-CG 3.98Å; W46-L60 HydrophobicContact CE3-CD1 4.43Å; W46-L60 HydrophobicContact CE3-CD2 4.14Å; W46-L60 HydrophobicContact CE3-CG 4.39Å; W46-L60 HydrophobicContact CG-CD1 3.73Å; W46-L60 HydrophobicContact CG-CG 4.43Å; W46-L60 HydrophobicContact CH2-CD2 4.16Å; W46-L60 HydrophobicContact CH2-CG 4.32Å; W46-L60 HydrophobicContact CZ2-CD2 4.26Å; W46-L60 HydrophobicContact CZ2-CG 3.9Å; W46-L60 HydrophobicContact CZ3-CD2 4.1Å; L60-Y62 HydrophobicContact CD2-CD1 3.63Å; L60-Y62 HydrophobicContact CD2-CE1 3.7Å
61P98.8Very high98.3Very high3 Ų360.3 Ų60.32%0.01933%0.33CS..SBendcis-74.2156.6-1.931.1-33.7000113.3L5 G6 Y7 L13 A14 I17 I76L5-P61 HydrophobicContact CD1-CB 4.36Å; G6-P61 VanDerWaalsContact O-CA 3.25Å; G6-P61 WeakPolarHBondContact O-CA 3.42Å; Y7-P61 HydrophobicContact CD2-CB 3.64Å; Y7-P61 HydrophobicContact CD2-CG 4.27Å; Y7-P61 HydrophobicContact CE2-CB 4.26Å; Y7-P61 HydrophobicContact CE2-CG 4.41Å; Y7-P61 HydrophobicContact CG-CB 4.32Å; L13-P61 HydrophobicContact CB-CG 4.5Å; A14-P61 HydrophobicContact CB-CB 4.48Å; I17-P61 HydrophobicContact CD1-CB 4.09Å; I17-P61 HydrophobicContact CD1-CG 3.73Å; P61-I76 HydrophobicContact CB-CD1 4.17Å; P61-I76 HydrophobicContact CG-CD1 4.15Å
62Y98.9Very high98.3Very high4 Ų458.2 Ų58.22%0.01632%0.322CS..EExtended strand (participates in β ladder)trans-125.6153.4164.967.2-105.3000111.1I4 L5 G6 K31 Y33 W46 L53 L55 L60 I64 I70I4-Y62 HydrophobicContact CG2-CE2 4.38Å; L5-Y62 WeakPolarHBondContact CD1-O 3.37Å; G6-Y62 VanDerWaalsContact CA-CZ 3.46Å; G6-Y62 PolarHBondContact N-O 3.26Å; G6-Y62 PolarHBondContact O-N 3.25Å; G6-Y62 VanDerWaalsContact O-N 3.08Å; K31-Y62 WeakPolarHBondContact CG-OH 3.47Å; Y33-Y62 AromaticContact CE2-CE1 3.83Å; Y33-Y62 HydrophobicContact CE2-CE1 3.83Å; Y33-Y62 PolarHBondContact OH-OH 3.49Å; W46-Y62 HydrophobicContact CH2-CD1 4.16Å; W46-Y62 HydrophobicContact CH2-CE1 4.2Å; W46-Y62 HydrophobicContact CZ3-CD1 4.19Å; W46-Y62 AromaticContact CZ3-CE1 3.75Å; W46-Y62 HydrophobicContact CZ3-CE1 3.75Å; L53-Y62 HydrophobicContact CD1-CD1 4.16Å; L53-Y62 HydrophobicContact CD1-CE1 3.53Å; L53-Y62 HydrophobicContact CD1-CE2 4.27Å; L55-Y62 HydrophobicContact CD1-CD1 4.02Å; L55-Y62 HydrophobicContact CD1-CG 4.11Å; L55-Y62 HydrophobicContact CD2-CG 4.37Å; L60-Y62 HydrophobicContact CD2-CD1 3.63Å; L60-Y62 HydrophobicContact CD2-CE1 3.7Å; Y62-I64 HydrophobicContact CD2-CD1 4.22Å; Y62-I64 HydrophobicContact CD2-CG1 3.99Å; Y62-I64 HydrophobicContact CE2-CD1 4.02Å; Y62-I64 HydrophobicContact CE2-CG1 4.21Å; Y62-I70 CarbonylContact C-O 3.53Å; Y62-I70 WeakPolarHBondContact CA-O 3.28Å; Y62-I70 WeakPolarHBondContact CB-O 3.3Å
63L98.9Very high98.3Very high0 Ų050.7 Ų50.70%029%0.291CS..EExtended strand (participates in β ladder)trans-124.4131.5168.9-171.477.4000109.3M3 I4 L5 I70 I76 Y79 I80M3-L63 HydrophobicContact CB-CD1 4.17Å; M3-L63 HydrophobicContact SD-CD2 4.18Å; I4-L63 CarbonylContact O-C 3.54Å; I4-L63 WeakPolarHBondContact O-CA 3.46Å; L5-L63 HydrophobicContact CB-CD1 4.22Å; L63-I70 PolarHBondContact N-O 2.88Å; L63-I70 PolarHBondContact O-N 3.47Å; L63-I76 HydrophobicContact CB-CD1 4.19Å; L63-I76 HydrophobicContact CB-CG1 3.99Å; L63-I76 HydrophobicContact CB-CG2 3.8Å; L63-I76 HydrophobicContact CD2-CG2 4Å; L63-I76 HydrophobicContact CG-CG2 4.37Å; L63-Y79 HydrophobicContact CD2-CD1 3.8Å; L63-Y79 HydrophobicContact CD2-CE1 4.01Å; L63-I80 HydrophobicContact CD2-CD1 4.29Å; L63-I80 HydrophobicContact CD2-CG1 4.13Å
64I98.8Very high98.4Very high31 Ų3150.9 Ų50.916%0.15929%0.292CS..EExtended strand (participates in β ladder)trans-113.4116.1171.1-58.6175.7000108.4M3 I4 Y62 H68 K69M3-I64 CarbonylContact C-O 3.45Å; M3-I64 VanDerWaalsContact CA-O 3.31Å; M3-I64 WeakPolarHBondContact CA-O 3.44Å; I4-I64 HydrophobicContact CB-CB 4.34Å; I4-I64 PolarHBondContact N-O 3.09Å; I4-I64 PolarHBondContact O-N 2.92Å; Y62-I64 HydrophobicContact CD2-CD1 4.22Å; Y62-I64 HydrophobicContact CD2-CG1 3.99Å; Y62-I64 HydrophobicContact CE2-CD1 4.02Å; Y62-I64 HydrophobicContact CE2-CG1 4.21Å; I64-H68 WeakPolarHBondContact CA-O 3.29Å; I64-K69 HydrophobicContact CG1-CG 4.44Å; I64-K69 HydrophobicContact CG2-CG 4.45Å
65D98.4Very high98.4Very high29 Ų2950.7 Ų50.716%0.15529%0.286CS..EExtended strand (participates in β ladder)trans-123.393.3172.8-172.73.8000108.9M3 A67 H68 Y79 K83M3-D65 HydrophobicContact CG-CB 3.72Å; M3-D65 HydrophobicContact SD-CB 3.99Å; D65-A67 PolarHBondContact O-N 2.92Å; D65-A67 VanDerWaalsContact O-N 3.09Å; D65-H68 PolarHBondContact N-O 3.13Å; D65-H68 WeakPolarHBondContact O-CB 3.3Å; D65-H68 PolarHBondContact O-N 3Å; D65-Y79 HydrophobicContact CB-CE1 4.11Å; D65-Y79 PolarHBondContact OD2-OH 2.92Å; D65-K83 IonicContact OD2-NZ 2.75Å; D65-K83 PolarHBondContact OD2-NZ 3.11Å
66G97Very high98.5Very high53 Ų5350.1 Ų50.155%0.54628%0.283SS..THydrogen-bonded Turntrans58.2-113.4-175.200000112.3
67A97.3Very high98.5Very high93 Ų9345.5 Ų45.577%0.76926%0.258SS*.THydrogen-bonded Turntrans-80.1-17.1177.800000113.3D65D65-A67 PolarHBondContact O-N 2.92Å; D65-A67 VanDerWaalsContact O-N 3.09Å
68H98.4Very high98.5Very high107 Ų10739.6 Ų39.650%0.49524%0.236SC..EExtended strand (participates in β ladder)trans-83.5125.1-178.2-57.8-60.3000110.5I64 D65 I70 Y79I64-H68 WeakPolarHBondContact CA-O 3.29Å; D65-H68 PolarHBondContact N-O 3.13Å; D65-H68 WeakPolarHBondContact O-CB 3.3Å; D65-H68 PolarHBondContact O-N 3Å; H68-I70 HydrophobicContact CB-CD1 4.4Å; H68-I70 HydrophobicContact CB-CG1 4.44Å; H68-Y79 HydrophobicContact CB-CE2 4.46Å; H68-Y79 PolarHBondContact CD2-OH 3.07Å
69K98.6Very high98.6Very high83 Ų8340 Ų4036%0.36123%0.234SC..EExtended strand (participates in β ladder)trans-128.2104.6-178.2-64.9-177.6-175.9-177.80108.7L53 G54 L55 I64L53-K69 WeakPolarHBondContact O-CD 3.36Å; L53-K69 WeakPolarHBondContact O-CE 3.39Å; L53-K69 PolarHBondContact O-NZ 3.25Å; G54-K69 WeakPolarHBondContact O-CD 3.48Å; L55-K69 HydrophobicContact CD2-CB 4.08Å; I64-K69 HydrophobicContact CG1-CG 4.44Å; I64-K69 HydrophobicContact CG2-CG 4.45Å
70I98.8Very high98.6Very high30 Ų3036.8 Ų36.815%0.15422%0.217CC..EExtended strand (participates in β ladder)trans-120.9132.3-163.2-48.5175000109Y62 L63 H68 A75 I76 Y79Y62-I70 CarbonylContact C-O 3.53Å; Y62-I70 WeakPolarHBondContact CA-O 3.28Å; Y62-I70 WeakPolarHBondContact CB-O 3.3Å; L63-I70 PolarHBondContact N-O 2.88Å; L63-I70 PolarHBondContact O-N 3.47Å; H68-I70 HydrophobicContact CB-CD1 4.4Å; H68-I70 HydrophobicContact CB-CG1 4.44Å; I70-A75 HydrophobicContact CG2-CB 4.12Å; I70-I76 HydrophobicContact CB-CG1 4.15Å; I70-I76 HydrophobicContact CG2-CG1 3.79Å; I70-Y79 HydrophobicContact CD1-CD1 3.6Å; I70-Y79 HydrophobicContact CD1-CD2 3.42Å; I70-Y79 VanDerWaalsContact CD1-CD2 3.42Å; I70-Y79 HydrophobicContact CD1-CE1 4.05Å; I70-Y79 HydrophobicContact CD1-CE2 3.9Å; I70-Y79 HydrophobicContact CD1-CG 3.25Å
71T98.8Very high98.6Very high18 Ų1836.9 Ų36.911%0.1122%0.219CC..EExtended strand (participates in β ladder)trans-119.2169.3171.154.20000109.6L55 F57L55-T71 HydrophobicContact CB-CG2 4.14Å; L55-T71 HydrophobicContact CD1-CG2 4.01Å; L55-T71 HydrophobicContact CD2-CG2 3.89Å; L55-T71 HydrophobicContact CG-CG2 4.23Å; F57-T71 WeakPolarHBondContact O-CG2 3.24Å; F57-T71 PolarHBondContact O-OG1 3.48Å
72Q98.7Very high98.5Very high111 Ų11143.8 Ų43.852%0.51925%0.245SC..SBendtrans75.7122.4-169.5-56-67.6-10.300112.5N74 A75 I76Q72-N74 VanDerWaalsContact C-N 3.32Å; Q72-N74 PolarHBondContact O-N 3.11Å; Q72-A75 HydrophobicContact CB-CB 4.11Å; Q72-A75 PolarHBondContact O-N 3.01Å; Q72-I76 WeakPolarHBondContact O-CG1 3.47Å; Q72-I76 PolarHBondContact O-N 3.35Å
73S98.7Very high98.5Very high8 Ų848.9 Ų48.96%0.05627%0.267CS..Hα-helixtrans-58.9-42.4-173.152.40000112.9I76 L77S73-I76 PolarHBondContact O-N 3.42Å; S73-L77 WeakPolarHBondContact O-CG 3.33Å; S73-L77 PolarHBondContact O-N 3.21Å
74N98.6Very high98.4Very high37 Ų3752.2 Ų52.220%0.19828%0.282CS..Hα-helixtrans-66.9-40.2179.7-75.612.6000112.1Q72 I76 L77 C78 E101 M105Q72-N74 VanDerWaalsContact C-N 3.32Å; Q72-N74 PolarHBondContact O-N 3.11Å; N74-I76 VanDerWaalsContact C-N 3.33Å; N74-I76 PolarHBondContact O-N 2.94Å; N74-L77 PolarHBondContact O-N 2.91Å; N74-C78 VanDerWaalsContact O-CB 3.32Å; N74-C78 WeakPolarHBondContact O-CB 3.42Å; N74-C78 PolarHBondContact O-N 2.95Å; N74-C78 PolarHBondContact O-SG 3.25Å; N74-E101 HydrophobicContact CB-CG 4.39Å; N74-E101 VanDerWaalsContact CB-OE1 3.25Å; N74-E101 WeakPolarHBondContact CB-OE1 3.25Å; N74-E101 VanDerWaalsContact ND2-CG 3.28Å; N74-E101 WeakPolarHBondContact ND2-CG 3.25Å; N74-M105 WeakPolarHBondContact OD1-CE 3.48Å
75A98.8Very high98.4Very high42 Ų4257.1 Ų57.135%0.34731%0.309SS..Hα-helixtrans-64.5-38.517500000111.9I70 Q72 Y79I70-A75 HydrophobicContact CG2-CB 4.12Å; Q72-A75 HydrophobicContact CB-CB 4.11Å; Q72-A75 PolarHBondContact O-N 3.01Å; A75-Y79 WeakPolarHBondContact O-CB 3.36Å; A75-Y79 PolarHBondContact O-N 3.15Å
76I98.9Very high98.4Very high0 Ų059.4 Ų59.40%032%0.321CS..Hα-helixtrans-64.6-47.4174.5-65.6165.1000110.8I17 P61 L63 I70 Q72 S73 N74 C78 Y79 I80I17-I76 HydrophobicContact CD1-CB 4.01Å; I17-I76 HydrophobicContact CD1-CD1 4.09Å; I17-I76 HydrophobicContact CD1-CG2 3.82Å; I17-I76 HydrophobicContact CG1-CG2 4.05Å; I17-I76 HydrophobicContact CG2-CG2 3.72Å; P61-I76 HydrophobicContact CB-CD1 4.17Å; P61-I76 HydrophobicContact CG-CD1 4.15Å; L63-I76 HydrophobicContact CB-CD1 4.19Å; L63-I76 HydrophobicContact CB-CG1 3.99Å; L63-I76 HydrophobicContact CB-CG2 3.8Å; L63-I76 HydrophobicContact CD2-CG2 4Å; L63-I76 HydrophobicContact CG-CG2 4.37Å; I70-I76 HydrophobicContact CB-CG1 4.15Å; I70-I76 HydrophobicContact CG2-CG1 3.79Å; Q72-I76 WeakPolarHBondContact O-CG1 3.47Å; Q72-I76 PolarHBondContact O-N 3.35Å; S73-I76 PolarHBondContact O-N 3.42Å; N74-I76 VanDerWaalsContact C-N 3.33Å; N74-I76 PolarHBondContact O-N 2.94Å; I76-C78 PolarHBondContact O-N 3Å; I76-Y79 WeakPolarHBondContact O-CB 3.32Å; I76-Y79 PolarHBondContact O-N 3.19Å; I76-I80 HydrophobicContact CG2-CD1 3.93Å; I76-I80 WeakPolarHBondContact O-CG1 3.25Å; I76-I80 PolarHBondContact O-N 2.9Å
77L98.8Very high98.4Very high40 Ų4059.4 Ų59.421%0.20931%0.312CS..Hα-helixtrans-58.7-48.9176.4-73.3170.5000111.3A16 I17 L20 S73 N74 Y79 I80 A81A16-L77 HydrophobicContact CB-CD1 4.14Å; A16-L77 HydrophobicContact CB-CD2 4.12Å; I17-L77 HydrophobicContact CB-CD2 4.43Å; I17-L77 HydrophobicContact CG1-CD2 3.84Å; I17-L77 HydrophobicContact CG1-CG 3.93Å; L20-L77 HydrophobicContact CB-CD2 4.25Å; L20-L77 HydrophobicContact CD2-CD2 3.7Å; S73-L77 WeakPolarHBondContact O-CG 3.33Å; S73-L77 PolarHBondContact O-N 3.21Å; N74-L77 PolarHBondContact O-N 2.91Å; L77-Y79 VanDerWaalsContact C-N 3.3Å; L77-Y79 PolarHBondContact O-N 3.3Å; L77-I80 PolarHBondContact O-N 3.22Å; L77-A81 VanDerWaalsContact O-CB 3.29Å; L77-A81 WeakPolarHBondContact O-CB 3.37Å; L77-A81 PolarHBondContact O-N 3.19Å
78C98.6Very high98.3Very high34 Ų3455.6 Ų55.623%0.2328%0.281CS..Hα-helixtrans-60.8-36.9177-81.20000112.6N74 I76 R82N74-C78 VanDerWaalsContact O-CB 3.32Å; N74-C78 WeakPolarHBondContact O-CB 3.42Å; N74-C78 PolarHBondContact O-N 2.95Å; N74-C78 PolarHBondContact O-SG 3.25Å; I76-C78 PolarHBondContact O-N 3Å; C78-R82 WeakPolarHBondContact O-CB 3.45Å; C78-R82 WeakPolarHBondContact O-CG 3.11Å; C78-R82 PolarHBondContact O-N 3.26Å
79Y98.8Very high98.3Very high37 Ų3757.8 Ų57.815%0.14529%0.292CS..Hα-helixtrans-62.6-49.8175.4172.3-100000112L63 D65 H68 I70 A75 I76 L77 R82 K83L63-Y79 HydrophobicContact CD2-CD1 3.8Å; L63-Y79 HydrophobicContact CD2-CE1 4.01Å; D65-Y79 HydrophobicContact CB-CE1 4.11Å; D65-Y79 PolarHBondContact OD2-OH 2.92Å; H68-Y79 HydrophobicContact CB-CE2 4.46Å; H68-Y79 PolarHBondContact CD2-OH 3.07Å; I70-Y79 HydrophobicContact CD1-CD1 3.6Å; I70-Y79 HydrophobicContact CD1-CD2 3.42Å; I70-Y79 VanDerWaalsContact CD1-CD2 3.42Å; I70-Y79 HydrophobicContact CD1-CE1 4.05Å; I70-Y79 HydrophobicContact CD1-CE2 3.9Å; I70-Y79 HydrophobicContact CD1-CG 3.25Å; A75-Y79 WeakPolarHBondContact O-CB 3.36Å; A75-Y79 PolarHBondContact O-N 3.15Å; I76-Y79 WeakPolarHBondContact O-CB 3.32Å; I76-Y79 PolarHBondContact O-N 3.19Å; L77-Y79 VanDerWaalsContact C-N 3.3Å; L77-Y79 PolarHBondContact O-N 3.3Å; Y79-R82 PolarHBondContact O-N 3.48Å; Y79-K83 PolarHBondContact O-N 3.41Å
80I98.7Very high98.3Very high2 Ų256.7 Ų56.71%0.0129%0.292CS..Hα-helixtrans-64.1-46.3178-60.1160.2000109.5I17 L20 L21 T24 L63 I76 L77 R82 K83 H84I17-I80 HydrophobicContact CG2-CD1 3.99Å; L20-I80 HydrophobicContact CD2-CB 3.82Å; L20-I80 HydrophobicContact CD2-CD1 4.42Å; L20-I80 HydrophobicContact CD2-CG2 3.78Å; L20-I80 HydrophobicContact CG-CB 4.38Å; L20-I80 HydrophobicContact CG-CG2 3.79Å; L21-I80 HydrophobicContact CD2-CD1 3.72Å; L21-I80 HydrophobicContact CD2-CG1 4.24Å; L21-I80 HydrophobicContact CG-CD1 3.93Å; T24-I80 HydrophobicContact CG2-CG2 4.4Å; L63-I80 HydrophobicContact CD2-CD1 4.29Å; L63-I80 HydrophobicContact CD2-CG1 4.13Å; I76-I80 HydrophobicContact CG2-CD1 3.93Å; I76-I80 WeakPolarHBondContact O-CG1 3.25Å; I76-I80 PolarHBondContact O-N 2.9Å; L77-I80 PolarHBondContact O-N 3.22Å; I80-R82 VanDerWaalsContact C-N 3.32Å; I80-R82 PolarHBondContact O-N 2.88Å; I80-K83 WeakPolarHBondContact O-CB 3.16Å; I80-K83 PolarHBondContact O-N 2.93Å; I80-H84 PolarHBondContact O-CD2 2.85Å; I80-H84 VanDerWaalsContact O-CD2 3.3Å; I80-H84 PolarHBondContact O-N 3.33Å
81A98.6Very high98.3Very high12 Ų1260.9 Ų60.910%0.09931%0.311CS..Hα-helixtrans-57-43.7179.800000112.3L77 K83 H84 N85 L86L77-A81 VanDerWaalsContact O-CB 3.29Å; L77-A81 WeakPolarHBondContact O-CB 3.37Å; L77-A81 PolarHBondContact O-N 3.19Å; A81-K83 VanDerWaalsContact C-N 3.33Å; A81-K83 PolarHBondContact O-N 3.23Å; A81-H84 CarbonylContact O-C 3.58Å; A81-H84 PolarHBondContact O-N 2.82Å; A81-H84 VanDerWaalsContact O-N 3.16Å; A81-N85 PolarHBondContact O-N 2.8Å; A81-L86 HydrophobicContact CB-CB 4.07Å; A81-L86 PolarHBondContact O-N 3.32Å
82R98.6Very high98.2Very high148 Ų14866 Ų6656%0.55833%0.334SS*.Hα-helixtrans-63.4-34.2175.9-76.3-173.5-63.5-93.4-0.8113.5C78 Y79 I80 H84C78-R82 WeakPolarHBondContact O-CB 3.45Å; C78-R82 WeakPolarHBondContact O-CG 3.11Å; C78-R82 PolarHBondContact O-N 3.26Å; Y79-R82 PolarHBondContact O-N 3.48Å; I80-R82 VanDerWaalsContact C-N 3.32Å; I80-R82 PolarHBondContact O-N 2.88Å; R82-H84 PolarHBondContact O-N 2.8Å
83K97.6Very high98.2Very high111 Ų11164.9 Ų64.948%0.48333%0.329SS..Hα-helixtrans-66.1-21.5177.5-166.7175.3-174.9174.90112.5D65 Y79 I80 A81D65-K83 IonicContact OD2-NZ 2.75Å; D65-K83 PolarHBondContact OD2-NZ 3.11Å; Y79-K83 PolarHBondContact O-N 3.41Å; I80-K83 WeakPolarHBondContact O-CB 3.16Å; I80-K83 PolarHBondContact O-N 2.93Å; A81-K83 VanDerWaalsContact C-N 3.33Å; A81-K83 PolarHBondContact O-N 3.23Å
84H97.9Very high98.2Very high70 Ų7068.7 Ų68.732%0.32434%0.344SS..THydrogen-bonded Turntrans-122.213.7-174.8-64.2-86.4000113.8T24 I80 A81 R82 L86T24-H84 HydrophobicContact CG2-CB 4.07Å; I80-H84 PolarHBondContact O-CD2 2.85Å; I80-H84 VanDerWaalsContact O-CD2 3.3Å; I80-H84 PolarHBondContact O-N 3.33Å; A81-H84 CarbonylContact O-C 3.58Å; A81-H84 PolarHBondContact O-N 2.82Å; A81-H84 VanDerWaalsContact O-N 3.16Å; R82-H84 PolarHBondContact O-N 2.8Å; H84-L86 VanDerWaalsContact C-N 3.28Å; H84-L86 HydrophobicContact CB-CD1 4.03Å; H84-L86 HydrophobicContact CB-CG 4.01Å; H84-L86 PolarHBondContact O-N 2.84Å
85N97.4Very high98.2Very high134 Ų13470.7 Ų70.772%0.71735%0.354SS*.THydrogen-bonded Turntrans53.240.8-177-58.8-26.2000113.7A81A81-N85 PolarHBondContact O-N 2.8Å
86L98.3Very high98.2Very high77 Ų7773.3 Ų73.340%0.40336%0.355SS..  trans-102.124.5178.8-59.9175.9000112.7L20 Y23 T24 A81 H84L20-L86 HydrophobicContact CD1-CD1 3.94Å; Y23-L86 HydrophobicContact CD1-CD1 4.22Å; Y23-L86 HydrophobicContact CE1-CD1 4.04Å; Y23-L86 HydrophobicContact CE1-CD2 4.45Å; T24-L86 HydrophobicContact CG2-CD1 3.7Å; A81-L86 HydrophobicContact CB-CB 4.07Å; A81-L86 PolarHBondContact O-N 3.32Å; H84-L86 VanDerWaalsContact C-N 3.28Å; H84-L86 HydrophobicContact CB-CD1 4.03Å; H84-L86 HydrophobicContact CB-CG 4.01Å; H84-L86 PolarHBondContact O-N 2.84Å
87C97.6Very high98.1Very high53 Ų5376.5 Ų76.536%0.35837%0.374SS..SBendtrans-100.4170.6172.4-63.30000110.1
88G96.4Very high98.1Very high13 Ų1378.9 Ų78.913%0.13439%0.387CS..  trans-63.5134.5171.600000111.7K94G88-K94 WeakPolarHBondContact O-CE 3.37Å; G88-K94 WeakPolarHBondContact O-CG 3.28Å
89E97.2Very high98Very high154 Ų15482.3 Ų82.372%0.7240%0.402SS*.SBendtrans-89.1-45.7-180-62.2-172.5167.700110.3E93E89-E93 PolarHBondContact N-OE2 2.78Å
90T98.4Very high98Very high60 Ų6085.3 Ų85.337%0.36842%0.42SS..SBendtrans-85.5164.2175.989.60000112.2E92 E93 K94T90-E92 VanDerWaalsContact C-N 3.3Å; T90-E92 WeakPolarHBondContact CB-OE2 3.35Å; T90-E92 PolarHBondContact O-N 3.42Å; T90-E92 PolarHBondContact OG1-N 3.44Å; T90-E92 PolarHBondContact OG1-OE2 3.4Å; T90-E93 PolarHBondContact N-OE2 3.34Å; T90-E93 PolarHBondContact O-N 3.39Å; T90-E93 PolarHBondContact OG1-N 3.43Å; T90-K94 WeakPolarHBondContact O-CG 3.42Å; T90-K94 PolarHBondContact O-N 2.97Å
91E98.3Very high97.9Very high118 Ų11887.9 Ų87.955%0.55143%0.432SS*.Hα-helixtrans-62.9-39.8175.9-172.760.3-165.100111.5E93 K94 I95E91-E93 VanDerWaalsContact C-N 3.31Å; E91-E93 PolarHBondContact O-N 3.13Å; E91-K94 PolarHBondContact O-N 2.86Å; E91-I95 HydrophobicContact CG-CD1 4.08Å; E91-I95 VanDerWaalsContact O-CG1 3.28Å; E91-I95 WeakPolarHBondContact O-CG1 3.36Å; E91-I95 PolarHBondContact O-N 2.9Å
92E98.4Very high97.7Very high126 Ų12691.8 Ų91.859%0.58945%0.451SS*.Hα-helixtrans-62.6-39.6176.9-59.973.6-16100111.5T90 R96T90-E92 VanDerWaalsContact C-N 3.3Å; T90-E92 WeakPolarHBondContact CB-OE2 3.35Å; T90-E92 PolarHBondContact O-N 3.42Å; T90-E92 PolarHBondContact OG1-N 3.44Å; T90-E92 PolarHBondContact OG1-OE2 3.4Å; E92-R96 WeakPolarHBondContact O-CG 3.29Å; E92-R96 PolarHBondContact O-N 3.48Å; E92-R96 VanDerWaalsContact O-N 3.11Å
93E98.4Very high97.5Very high86 Ų8689.4 Ų89.440%0.40245%0.447SS..Hα-helixtrans-68.3-40.2176.6-67.7178.7152.700112E89 T90 E91 R96 V97E89-E93 PolarHBondContact N-OE2 2.78Å; T90-E93 PolarHBondContact N-OE2 3.34Å; T90-E93 PolarHBondContact O-N 3.39Å; T90-E93 PolarHBondContact OG1-N 3.43Å; E91-E93 VanDerWaalsContact C-N 3.31Å; E91-E93 PolarHBondContact O-N 3.13Å; E93-R96 WeakPolarHBondContact O-CB 3.39Å; E93-R96 PolarHBondContact O-N 3.3Å; E93-V97 WeakPolarHBondContact O-CG2 3.49Å; E93-V97 PolarHBondContact O-N 3.24Å
94K98.3Very high97.3Very high88 Ų8888.1 Ų88.138%0.38345%0.448SS..Hα-helixtrans-62.2-48.7175.6-69.3168.1-166.8166.30111.5G88 T90 E91 R96 V97 D98G88-K94 WeakPolarHBondContact O-CE 3.37Å; G88-K94 WeakPolarHBondContact O-CG 3.28Å; T90-K94 WeakPolarHBondContact O-CG 3.42Å; T90-K94 PolarHBondContact O-N 2.97Å; E91-K94 PolarHBondContact O-N 2.86Å; K94-R96 PolarHBondContact O-N 2.7Å; K94-V97 PolarHBondContact O-N 3Å; K94-D98 PolarHBondContact O-N 2.81Å
95I98.1Very high97Very high79 Ų7987 Ų8741%0.40544%0.444SS..Hα-helixtrans-53.2-42.5174.5-70.4165.1000110.6E91 I99E91-I95 HydrophobicContact CG-CD1 4.08Å; E91-I95 VanDerWaalsContact O-CG1 3.28Å; E91-I95 WeakPolarHBondContact O-CG1 3.36Å; E91-I95 PolarHBondContact O-N 2.9Å; I95-I99 HydrophobicContact CG2-CD1 3.77Å; I95-I99 VanDerWaalsContact O-CG1 3.25Å; I95-I99 WeakPolarHBondContact O-CG1 3.32Å; I95-I99 PolarHBondContact O-N 2.96Å
96R98.1Very high96.5Very high98 Ų9885 Ų8537%0.3743%0.433SS..Hα-helixtrans-67.7-42.5179.1-71.6175.854.859.81.4112.8E92 E93 K94 L100E92-R96 WeakPolarHBondContact O-CG 3.29Å; E92-R96 PolarHBondContact O-N 3.48Å; E92-R96 VanDerWaalsContact O-N 3.11Å; E93-R96 WeakPolarHBondContact O-CB 3.39Å; E93-R96 PolarHBondContact O-N 3.3Å; K94-R96 PolarHBondContact O-N 2.7Å; R96-L100 WeakPolarHBondContact O-CB 3.17Å; R96-L100 PolarHBondContact O-N 2.96Å
97V98.2Very high95.9Very high66 Ų6685.2 Ų85.240%0.443%0.434SS..Hα-helixtrans-60.8-47.4176169.20000110.1E93 K94 I99 L100 E101E93-V97 WeakPolarHBondContact O-CG2 3.49Å; E93-V97 PolarHBondContact O-N 3.24Å; K94-V97 PolarHBondContact O-N 3Å; V97-I99 PolarHBondContact O-N 3.46Å; V97-L100 PolarHBondContact O-N 3.28Å; V97-E101 VanDerWaalsContact O-CB 3.32Å; V97-E101 WeakPolarHBondContact O-CB 3.26Å; V97-E101 PolarHBondContact O-N 3.14Å
98D98.3Very high95.3Very high90 Ų9086.7 Ų86.748%0.48144%0.436SS..Hα-helixtrans-61.6-45.5-178.5-65-12.3000111.7K94 N102K94-D98 PolarHBondContact O-N 2.81Å; D98-N102 PolarHBondContact O-N 3.21Å; D98-N102 PolarHBondContact O-ND2 3.14Å
99I97.3Very high94.7Very high107 Ų10791 Ų9155%0.54945%0.454SS..Hα-helixtrans-63.1-46.8176.4-68.5167.5000110.5I95 V97 Q103I95-I99 HydrophobicContact CG2-CD1 3.77Å; I95-I99 VanDerWaalsContact O-CG1 3.25Å; I95-I99 WeakPolarHBondContact O-CG1 3.32Å; I95-I99 PolarHBondContact O-N 2.96Å; V97-I99 PolarHBondContact O-N 3.46Å; I99-Q103 VanDerWaalsContact O-CB 3.26Å; I99-Q103 WeakPolarHBondContact O-CB 3.28Å; I99-Q103 PolarHBondContact O-N 3.06Å
100L97.5Very high94.1Very high100 Ų10088.9 Ų88.952%0.52444%0.444SS..Hα-helixtrans-67.1-40-176.5-119.5100.3000112.4R96 V97 T104R96-L100 WeakPolarHBondContact O-CB 3.17Å; R96-L100 PolarHBondContact O-N 2.96Å; V97-L100 PolarHBondContact O-N 3.28Å; L100-T104 WeakPolarHBondContact O-CB 3.42Å; L100-T104 PolarHBondContact O-N 3.36Å; L100-T104 PolarHBondContact O-OG1 2.99Å
101E97.3Very high93.4Very high55 Ų5591 Ų9126%0.25745%0.453SS..Hα-helixtrans-57.5-51.6178.4-179.4-174.7-12800110.5N74 V97 M105N74-E101 HydrophobicContact CB-CG 4.39Å; N74-E101 VanDerWaalsContact CB-OE1 3.25Å; N74-E101 WeakPolarHBondContact CB-OE1 3.25Å; N74-E101 VanDerWaalsContact ND2-CG 3.28Å; N74-E101 WeakPolarHBondContact ND2-CG 3.25Å; V97-E101 VanDerWaalsContact O-CB 3.32Å; V97-E101 WeakPolarHBondContact O-CB 3.26Å; V97-E101 PolarHBondContact O-N 3.14Å; E101-M105 PolarHBondContact O-N 3.45Å; E101-M105 VanDerWaalsContact O-N 3.13Å
102N94.9Very high92.7Very high94 Ų9486.6 Ų86.650%0.50344%0.438SS..Hα-helixtrans-68.5-46.4-178.6-73.8-80.4000111.6D98 T104 M105 D106D98-N102 PolarHBondContact O-N 3.21Å; D98-N102 PolarHBondContact O-ND2 3.14Å; N102-T104 VanDerWaalsContact C-N 3.29Å; N102-T104 PolarHBondContact O-N 2.87Å; N102-M105 WeakPolarHBondContact O-CB 3.44Å; N102-M105 PolarHBondContact O-N 3.17Å; N102-M105 VanDerWaalsContact O-N 3.13Å; N102-D106 PolarHBondContact O-N 2.93Å
103Q93.8Very high92Very high99 Ų9986.4 Ų86.446%0.46344%0.439SS..Hα-helixtrans-62.9-35.5179-174.661.167.800112.7I99 N107I99-Q103 VanDerWaalsContact O-CB 3.26Å; I99-Q103 WeakPolarHBondContact O-CB 3.28Å; I99-Q103 PolarHBondContact O-N 3.06Å; Q103-N107 PolarHBondContact NE2-OD1 3.15Å; Q103-N107 VanDerWaalsContact O-CG 3.24Å; Q103-N107 PolarHBondContact O-N 3.48Å; Q103-N107 VanDerWaalsContact O-N 3.15Å; Q103-N107 PolarHBondContact O-ND2 3.37Å
104T92.4Very high91.3Very high83 Ų8385.9 Ų85.951%0.50944%0.438SS..Hα-helixtrans-69.1-37.9176.7-59.70000111.1L100 N102 N107 H108L100-T104 WeakPolarHBondContact O-CB 3.42Å; L100-T104 PolarHBondContact O-N 3.36Å; L100-T104 PolarHBondContact O-OG1 2.99Å; N102-T104 VanDerWaalsContact C-N 3.29Å; N102-T104 PolarHBondContact O-N 2.87Å; T104-N107 PolarHBondContact O-N 3.4Å; T104-H108 WeakPolarHBondContact O-CB 3.36Å; T104-H108 PolarHBondContact O-N 2.99Å
105M91.5Very high90.6Very high48 Ų4886.1 Ų86.124%0.23645%0.45CS..Hα-helixtrans-64.7-44.4174.9-173.558.269.500111.7N74 E101 N102 N107 H108 M109N74-M105 WeakPolarHBondContact OD1-CE 3.48Å; E101-M105 PolarHBondContact O-N 3.45Å; E101-M105 VanDerWaalsContact O-N 3.13Å; N102-M105 WeakPolarHBondContact O-CB 3.44Å; N102-M105 PolarHBondContact O-N 3.17Å; N102-M105 VanDerWaalsContact O-N 3.13Å; M105-N107 VanDerWaalsContact C-N 3.33Å; M105-N107 PolarHBondContact O-N 3.47Å; M105-H108 WeakPolarHBondContact O-CB 3.34Å; M105-H108 PolarHBondContact O-N 3.13Å; M105-H108 VanDerWaalsContact O-N 3.17Å; M105-M109 HydrophobicContact CG-CG 4.38Å; M105-M109 WeakPolarHBondContact O-CG 3.16Å; M105-M109 PolarHBondContact O-N 3.07Å; M105-M109 HydrophobicContact SD-CG 4.2Å
106D88.6Confident89.8Confident90 Ų9091.6 Ų91.648%0.48147%0.467SS..Hα-helixtrans-57.2-46.9176.2-74.6-19.8000111.6N102 H108 M109 Q110N102-D106 PolarHBondContact O-N 2.93Å; D106-H108 PolarHBondContact O-N 3.35Å; D106-M109 PolarHBondContact O-N 3.04Å; D106-Q110 VanDerWaalsContact O-CG 3.3Å; D106-Q110 WeakPolarHBondContact O-CG 3.38Å; D106-Q110 PolarHBondContact O-N 3.41Å
107N84.1Confident89.1Confident82 Ų8290 Ų9044%0.43947%0.466SS..Hα-helixtrans-63.7-41.2177.3-68.9-16.3000111.9Q103 T104 M105 Q110 L111Q103-N107 PolarHBondContact NE2-OD1 3.15Å; Q103-N107 VanDerWaalsContact O-CG 3.24Å; Q103-N107 PolarHBondContact O-N 3.48Å; Q103-N107 VanDerWaalsContact O-N 3.15Å; Q103-N107 PolarHBondContact O-ND2 3.37Å; T104-N107 PolarHBondContact O-N 3.4Å; M105-N107 VanDerWaalsContact C-N 3.33Å; M105-N107 PolarHBondContact O-N 3.47Å; N107-Q110 PolarHBondContact O-N 3.17Å; N107-L111 PolarHBondContact O-N 2.91Å
108H85.9Confident88Confident84 Ų8493 Ų9339%0.38949%0.486SS..Hα-helixtrans-62-45.5177.2-174.486.7000111.4L13 T104 M105 D106 L111 G112L13-H108 WeakPolarHBondContact CD2-NE2 3.31Å; T104-H108 WeakPolarHBondContact O-CB 3.36Å; T104-H108 PolarHBondContact O-N 2.99Å; M105-H108 WeakPolarHBondContact O-CB 3.34Å; M105-H108 PolarHBondContact O-N 3.13Å; M105-H108 VanDerWaalsContact O-N 3.17Å; D106-H108 PolarHBondContact O-N 3.35Å; H108-L111 PolarHBondContact O-N 3.32Å; H108-G112 PolarHBondContact O-N 3.46Å
109M84.8Confident86.8Confident104 Ų10495.5 Ų95.551%0.51250%0.495SS..Hα-helixtrans-65.1-40.8178.1-70.1-58-64.400111.8M105 D106 G112 M113M105-M109 HydrophobicContact CG-CG 4.38Å; M105-M109 WeakPolarHBondContact O-CG 3.16Å; M105-M109 PolarHBondContact O-N 3.07Å; M105-M109 HydrophobicContact SD-CG 4.2Å; D106-M109 PolarHBondContact O-N 3.04Å; M109-G112 PolarHBondContact O-N 3.38Å; M109-M113 WeakPolarHBondContact O-CG 3.3Å; M109-M113 PolarHBondContact O-N 3.03Å
110Q83.4Confident85.2Confident110 Ų11094.2 Ų94.251%0.51449%0.485SS..Hα-helixtrans-60.2-46.2174.6-74.6176.67.200112.3D106 N107 G112 M113 I114D106-Q110 VanDerWaalsContact O-CG 3.3Å; D106-Q110 WeakPolarHBondContact O-CG 3.38Å; D106-Q110 PolarHBondContact O-N 3.41Å; N107-Q110 PolarHBondContact O-N 3.17Å; Q110-G112 VanDerWaalsContact C-N 3.34Å; Q110-M113 HydrophobicContact CG-CE 4.2Å; Q110-M113 PolarHBondContact O-N 3.17Å; Q110-I114 WeakPolarHBondContact O-CG1 3.27Å; Q110-I114 PolarHBondContact O-N 3.3Å; Q110-I114 VanDerWaalsContact O-N 3.17Å
111L83.7Confident83.7Confident105 Ų10591 Ų9155%0.5548%0.477SS..Hα-helixtrans-63-42.9175.8-179.860.8000111.3N107 H108 M113 I114 C115N107-L111 PolarHBondContact O-N 2.91Å; H108-L111 PolarHBondContact O-N 3.32Å; L111-M113 PolarHBondContact O-N 3.28Å; L111-I114 PolarHBondContact O-N 3.35Å; L111-C115 PolarHBondContact O-N 3Å; L111-C115 PolarHBondContact O-SG 3.21Å; L111-C115 VanDerWaalsContact O-SG 3.35Å
112G83.4Confident82.5Confident24 Ų2495.6 Ų95.625%0.24750%0.502CS..Hα-helixtrans-56.2-49.3175.300000112.1H108 M109 Q110 I114 C115 Y116H108-G112 PolarHBondContact O-N 3.46Å; M109-G112 PolarHBondContact O-N 3.38Å; Q110-G112 VanDerWaalsContact C-N 3.34Å; G112-I114 VanDerWaalsContact C-N 3.27Å; G112-I114 PolarHBondContact O-N 3.38Å; G112-C115 PolarHBondContact O-N 2.9Å; G112-Y116 VanDerWaalsContact O-CD2 3.27Å; G112-Y116 WeakPolarHBondContact O-CD2 3.43Å; G112-Y116 PolarHBondContact O-N 3.42Å
113M84.6Confident81.4Confident122 Ų12299.1 Ų99.160%0.60152%0.516SS*.Hα-helixtrans-57.9-39.8177.8-73.3-172.3-67.800112.5M109 Q110 L111 N117M109-M113 WeakPolarHBondContact O-CG 3.3Å; M109-M113 PolarHBondContact O-N 3.03Å; Q110-M113 HydrophobicContact CG-CE 4.2Å; Q110-M113 PolarHBondContact O-N 3.17Å; L111-M113 PolarHBondContact O-N 3.28Å; M113-N117 VanDerWaalsContact O-CB 3.29Å; M113-N117 WeakPolarHBondContact O-CB 3.11Å; M113-N117 PolarHBondContact O-N 3.27Å
114I83Confident80.5Confident75 Ų7599.4 Ų99.439%0.38552%0.516SS..Hα-helixtrans-64.8-48176.6-69.7169.4000110.8Q110 L111 G112 Y116 N117 F120Q110-I114 WeakPolarHBondContact O-CG1 3.27Å; Q110-I114 PolarHBondContact O-N 3.3Å; Q110-I114 VanDerWaalsContact O-N 3.17Å; L111-I114 PolarHBondContact O-N 3.35Å; G112-I114 VanDerWaalsContact C-N 3.27Å; G112-I114 PolarHBondContact O-N 3.38Å; I114-Y116 VanDerWaalsContact C-N 3.33Å; I114-Y116 PolarHBondContact O-N 2.95Å; I114-N117 PolarHBondContact O-N 3.12Å; I114-F120 HydrophobicContact CG2-CD1 3.61Å; I114-F120 HydrophobicContact CG2-CE1 3.6Å
115C83.6Confident79.6Confident93 Ų9398.1 Ų98.163%0.62851%0.505SS*.Hα-helixtrans-68.5-28.5-175.6-67.80000114L111 G112L111-C115 PolarHBondContact O-N 3Å; L111-C115 PolarHBondContact O-SG 3.21Å; L111-C115 VanDerWaalsContact O-SG 3.35Å; G112-C115 PolarHBondContact O-N 2.9Å
116Y82.4Confident79.1Confident195 Ų19597.9 Ų97.977%0.76551%0.508SS*.THydrogen-bonded Turntrans-97.21.4179.8-73.5-75.7000113.9G112 I114 P118G112-Y116 VanDerWaalsContact O-CD2 3.27Å; G112-Y116 WeakPolarHBondContact O-CD2 3.43Å; G112-Y116 PolarHBondContact O-N 3.42Å; I114-Y116 VanDerWaalsContact C-N 3.33Å; I114-Y116 PolarHBondContact O-N 2.95Å; Y116-P118 WeakPolarHBondContact O-CD 3.44Å
117N81.8Confident78.8Confident65 Ų6596.4 Ų96.435%0.34851%0.508SS..  trans-78.5117.6-179-178.2-25.5000110.9M113 I114 E119 F120M113-N117 VanDerWaalsContact O-CB 3.29Å; M113-N117 WeakPolarHBondContact O-CB 3.11Å; M113-N117 PolarHBondContact O-N 3.27Å; I114-N117 PolarHBondContact O-N 3.12Å; N117-E119 PolarHBondContact O-N 2.69Å; N117-E119 WeakPolarHBondContact OD1-CA 3.4Å; N117-E119 WeakPolarHBondContact OD1-CB 3.39Å; N117-E119 PolarHBondContact OD1-N 3.17Å; N117-F120 HydrophobicContact CB-CB 3.68Å; N117-F120 PolarHBondContact O-N 2.91Å; N117-F120 PolarHBondContact OD1-N 3.27Å
118P76.9Confident78.6Confident127 Ų12797.7 Ų97.783%0.82551%0.508SS*.THydrogen-bonded Turntrans-66.8-24.7-178.128.3-35.4000113.2Y116Y116-P118 WeakPolarHBondContact O-CD 3.44Å
119E72.7Confident78.4Confident143 Ų14398.4 Ų98.467%0.66851%0.513SS*.THydrogen-bonded Turntrans-87.2-20.6176.8-60.1-172.7178.900113.1N117 G121 K124N117-E119 PolarHBondContact O-N 2.69Å; N117-E119 WeakPolarHBondContact OD1-CA 3.4Å; N117-E119 WeakPolarHBondContact OD1-CB 3.39Å; N117-E119 PolarHBondContact OD1-N 3.17Å; E119-G121 PolarHBondContact O-N 3.28Å; E119-K124 VanDerWaalsContact O-CD 3.23Å; E119-K124 WeakPolarHBondContact O-CD 3.29Å; E119-K124 WeakPolarHBondContact O-CE 3.15Å; E119-K124 PolarHBondContact O-NZ 3.39Å
120F63.2Low78.5Confident80 Ų80101.6 Ų101.635%0.35152%0.523SS..SBendtrans-92.357.7-179.1-150.7-91.5000109.8I114 N117 I125I114-F120 HydrophobicContact CG2-CD1 3.61Å; I114-F120 HydrophobicContact CG2-CE1 3.6Å; N117-F120 HydrophobicContact CB-CB 3.68Å; N117-F120 PolarHBondContact O-N 2.91Å; N117-F120 PolarHBondContact OD1-N 3.27Å; F120-I125 HydrophobicContact CD1-CD1 4.17Å; F120-I125 HydrophobicContact CD1-CG1 3.85Å; F120-I125 HydrophobicContact CE1-CD1 4.2Å; F120-I125 HydrophobicContact CE1-CG1 3.59Å
121G66.5Low78.7Confident34 Ų3498.3 Ų98.335%0.35151%0.513SS..  trans-69.9170.4179.800000113.7E119 E123 K124 I125E119-G121 PolarHBondContact O-N 3.28Å; G121-E123 PolarHBondContact O-N 3.22Å; G121-K124 PolarHBondContact O-N 2.96Å; G121-I125 PolarHBondContact O-N 3.18Å
122L71.2Confident78.8Confident150 Ų15099.2 Ų99.279%0.78553%0.528SS*.Hα-helixtrans-50.4-30.6174-70.8172.5000112.8S126L122-S126 WeakPolarHBondContact O-CB 3.23Å; L122-S126 PolarHBondContact O-N 2.83Å
123E72.6Confident78.4Confident169 Ų169107.6 Ų107.679%0.7955%0.552SS**Hα-helixtrans-66.6-43.2177.4-65.8-175.1169.400112.8G121 S126 A127G121-E123 PolarHBondContact O-N 3.22Å; E123-S126 PolarHBondContact O-N 3.21Å; E123-A127 WeakPolarHBondContact O-CB 3.25Å; E123-A127 PolarHBondContact O-N 2.82Å
124K73.5Confident78.1Confident104 Ų104104.9 Ų104.945%0.45254%0.537SS..Hα-helixtrans-70.1-36.4176.4-72.6-171.1-172.7160.70111.4E119 G121 A127 Y128E119-K124 VanDerWaalsContact O-CD 3.23Å; E119-K124 WeakPolarHBondContact O-CD 3.29Å; E119-K124 WeakPolarHBondContact O-CE 3.15Å; E119-K124 PolarHBondContact O-NZ 3.39Å; G121-K124 PolarHBondContact O-N 2.96Å; K124-A127 PolarHBondContact O-N 3.32Å; K124-Y128 VanDerWaalsContact O-CB 3.3Å; K124-Y128 WeakPolarHBondContact O-CB 3.22Å; K124-Y128 PolarHBondContact O-N 3.43Å
125I75.1Confident77.4Confident57 Ų57104.6 Ų104.629%0.29254%0.536SS..Hα-helixtrans-63.4-49.7172.4-65.6172.3000109.9F120 G121 A127 Y128 M129F120-I125 HydrophobicContact CD1-CD1 4.17Å; F120-I125 HydrophobicContact CD1-CG1 3.85Å; F120-I125 HydrophobicContact CE1-CD1 4.2Å; F120-I125 HydrophobicContact CE1-CG1 3.59Å; G121-I125 PolarHBondContact O-N 3.18Å; I125-A127 VanDerWaalsContact C-N 3.34Å; I125-A127 PolarHBondContact O-N 3.04Å; I125-Y128 PolarHBondContact O-N 2.76Å; I125-M129 HydrophobicContact CG2-CG 4.29Å; I125-M129 HydrophobicContact CG2-SD 3.87Å; I125-M129 WeakPolarHBondContact O-CB 3.13Å; I125-M129 VanDerWaalsContact O-CG 3.22Å; I125-M129 WeakPolarHBondContact O-CG 3.5Å; I125-M129 PolarHBondContact O-N 2.8Å
126S79.8Confident76.5Confident42 Ų42105.5 Ų105.529%0.29454%0.541SS..Hα-helixtrans-59.1-43.4175.9158.70000111.6L122 E123 M129 K130L122-S126 WeakPolarHBondContact O-CB 3.23Å; L122-S126 PolarHBondContact O-N 2.83Å; E123-S126 PolarHBondContact O-N 3.21Å; S126-M129 PolarHBondContact O-N 3.43Å; S126-K130 WeakPolarHBondContact O-CB 3.19Å; S126-K130 WeakPolarHBondContact O-CD 3.34Å; S126-K130 VanDerWaalsContact O-CG 3.22Å; S126-K130 WeakPolarHBondContact O-CG 3.12Å; S126-K130 PolarHBondContact O-N 2.99Å; S126-K130 WeakPolarHBondContact OG-CE 3.3Å; S126-K130 PolarHBondContact OG-NZ 2.91Å
127A83Confident75.1Confident59 Ų59106 Ų10649%0.48854%0.541SS..Hα-helixtrans-66-43.6177.500000111.7E123 K124 I125 K130 S131E123-A127 WeakPolarHBondContact O-CB 3.25Å; E123-A127 PolarHBondContact O-N 2.82Å; K124-A127 PolarHBondContact O-N 3.32Å; I125-A127 VanDerWaalsContact C-N 3.34Å; I125-A127 PolarHBondContact O-N 3.04Å; A127-K130 PolarHBondContact O-N 2.79Å; A127-S131 WeakPolarHBondContact O-CB 3.38Å; A127-S131 PolarHBondContact O-N 3.18Å
128Y79.2Confident73.8Confident109 Ų109107.7 Ų107.743%0.42756%0.556SS.*Hα-helixtrans-58.4-52.5172.6174.1-115.1000110K124 I125 K130 S131 R133 F134K124-Y128 VanDerWaalsContact O-CB 3.3Å; K124-Y128 WeakPolarHBondContact O-CB 3.22Å; K124-Y128 PolarHBondContact O-N 3.43Å; I125-Y128 PolarHBondContact O-N 2.76Å; Y128-K130 PolarHBondContact O-N 3.41Å; Y128-S131 WeakPolarHBondContact O-CB 3.35Å; Y128-S131 PolarHBondContact O-N 2.81Å; Y128-S131 PolarHBondContact O-OG 3.29Å; Y128-R133 HydrophobicContact CE2-CB 4.18Å; Y128-R133 WeakPolarHBondContact CE2-O 3.29Å; Y128-R133 PolarHBondContact OH-O 3.21Å; Y128-F134 AromaticContact CD1-CD2 3.97Å; Y128-F134 HydrophobicContact CD1-CD2 3.97Å; Y128-F134 AromaticContact CE1-CD2 3.63Å; Y128-F134 HydrophobicContact CE1-CD2 3.63Å; Y128-F134 HydrophobicContact CE1-CE2 4.23Å; Y128-F134 VanDerWaalsContact O-CB 3.29Å; Y128-F134 WeakPolarHBondContact O-CB 3.31Å
129M82.7Confident72.6Confident100 Ų100104.7 Ų104.749%0.49354%0.535SS..Hα-helixtrans-58.7-28.2179.8-71.9-178.276.200114.2I125 S126 F134I125-M129 HydrophobicContact CG2-CG 4.29Å; I125-M129 HydrophobicContact CG2-SD 3.87Å; I125-M129 WeakPolarHBondContact O-CB 3.13Å; I125-M129 VanDerWaalsContact O-CG 3.22Å; I125-M129 WeakPolarHBondContact O-CG 3.5Å; I125-M129 PolarHBondContact O-N 2.8Å; S126-M129 PolarHBondContact O-N 3.43Å; M129-F134 VanDerWaalsContact CA-CG 3.46Å; M129-F134 HydrophobicContact CB-CD1 4.42Å; M129-F134 HydrophobicContact CB-CD2 4.25Å; M129-F134 HydrophobicContact CB-CE1 4.45Å; M129-F134 HydrophobicContact CB-CE2 4.29Å; M129-F134 HydrophobicContact CB-CG 4.32Å; M129-F134 HydrophobicContact CB-CZ 4.39Å; M129-F134 HydrophobicContact CE-CE1 4.37Å; M129-F134 HydrophobicContact CE-CE2 4.49Å; M129-F134 HydrophobicContact CE-CZ 3.89Å; M129-F134 HydrophobicContact CG-CD2 4Å; M129-F134 HydrophobicContact CG-CE1 4.48Å; M129-F134 HydrophobicContact CG-CE2 3.68Å; M129-F134 HydrophobicContact CG-CZ 3.94Å; M129-F134 WeakPolarHBondContact O-CB 3.36Å; M129-F134 WeakPolarHBondContact O-CD1 3.49Å; M129-F134 WeakPolarHBondContact O-CG 3.49Å
130K86.5Confident71.3Confident170 Ų170107.5 Ų107.574%0.73955%0.545SS*.Hα-helixtrans-89.7-11175.9-69.8169-177.6170.60113.4S126 A127 Y128S126-K130 WeakPolarHBondContact O-CB 3.19Å; S126-K130 WeakPolarHBondContact O-CD 3.34Å; S126-K130 VanDerWaalsContact O-CG 3.22Å; S126-K130 WeakPolarHBondContact O-CG 3.12Å; S126-K130 PolarHBondContact O-N 2.99Å; S126-K130 WeakPolarHBondContact OG-CE 3.3Å; S126-K130 PolarHBondContact OG-NZ 2.91Å; A127-K130 PolarHBondContact O-N 2.79Å; Y128-K130 PolarHBondContact O-N 3.41Å
131S87.1Confident70.5Confident42 Ų42108.3 Ų108.329%0.29456%0.557SS.*SBendtrans-79157.8-178.778.50000111.9A127 Y128 R133 F134A127-S131 WeakPolarHBondContact O-CB 3.38Å; A127-S131 PolarHBondContact O-N 3.18Å; Y128-S131 WeakPolarHBondContact O-CB 3.35Å; Y128-S131 PolarHBondContact O-N 2.81Å; Y128-S131 PolarHBondContact O-OG 3.29Å; S131-R133 PolarHBondContact O-N 3.45Å; S131-R133 VanDerWaalsContact O-N 3.1Å; S131-R133 PolarHBondContact OG-N 2.93Å; S131-F134 VanDerWaalsContact O-CB 3.31Å; S131-F134 WeakPolarHBondContact O-CB 3.32Å; S131-F134 PolarHBondContact O-N 2.97Å; S131-F134 PolarHBondContact OG-N 3.37Å
132S85.4Confident69.6Low124 Ų124115.5 Ų115.587%0.86758%0.579SS**THydrogen-bonded Turntrans-64.7-9.8170.956.30000113.9
133R75.7Confident68.6Low199 Ų199115.3 Ų115.375%0.75158%0.575SS**THydrogen-bonded Turntrans-87.9-11172.9-55.1-178-176.3-166.20.9112.3Y128 S131 L135Y128-R133 HydrophobicContact CE2-CB 4.18Å; Y128-R133 WeakPolarHBondContact CE2-O 3.29Å; Y128-R133 PolarHBondContact OH-O 3.21Å; S131-R133 PolarHBondContact O-N 3.45Å; S131-R133 VanDerWaalsContact O-N 3.1Å; S131-R133 PolarHBondContact OG-N 2.93Å; R133-L135 PolarHBondContact O-N 2.69Å
134F77.5Confident67.6Low65 Ų65112.4 Ų112.429%0.28558%0.581SS.*  trans-68.8128.4173-173.9-128.1000109.2Y128 M129 S131 P136Y128-F134 AromaticContact CD1-CD2 3.97Å; Y128-F134 HydrophobicContact CD1-CD2 3.97Å; Y128-F134 AromaticContact CE1-CD2 3.63Å; Y128-F134 HydrophobicContact CE1-CD2 3.63Å; Y128-F134 HydrophobicContact CE1-CE2 4.23Å; Y128-F134 VanDerWaalsContact O-CB 3.29Å; Y128-F134 WeakPolarHBondContact O-CB 3.31Å; M129-F134 VanDerWaalsContact CA-CG 3.46Å; M129-F134 HydrophobicContact CB-CD1 4.42Å; M129-F134 HydrophobicContact CB-CD2 4.25Å; M129-F134 HydrophobicContact CB-CE1 4.45Å; M129-F134 HydrophobicContact CB-CE2 4.29Å; M129-F134 HydrophobicContact CB-CG 4.32Å; M129-F134 HydrophobicContact CB-CZ 4.39Å; M129-F134 HydrophobicContact CE-CE1 4.37Å; M129-F134 HydrophobicContact CE-CE2 4.49Å; M129-F134 HydrophobicContact CE-CZ 3.89Å; M129-F134 HydrophobicContact CG-CD2 4Å; M129-F134 HydrophobicContact CG-CE1 4.48Å; M129-F134 HydrophobicContact CG-CE2 3.68Å; M129-F134 HydrophobicContact CG-CZ 3.94Å; M129-F134 WeakPolarHBondContact O-CB 3.36Å; M129-F134 WeakPolarHBondContact O-CD1 3.49Å; M129-F134 WeakPolarHBondContact O-CG 3.49Å; S131-F134 VanDerWaalsContact O-CB 3.31Å; S131-F134 WeakPolarHBondContact O-CB 3.32Å; S131-F134 PolarHBondContact O-N 2.97Å; S131-F134 PolarHBondContact OG-N 3.37Å; F134-P136 HydrophobicContact CD1-CB 4.49Å; F134-P136 HydrophobicContact CE1-CB 4.04Å
135L68.4Low66.6Low70 Ų70112.2 Ų112.237%0.36659%0.588SS.*  trans-113.6106.5179.1-63.6150.4000103.4R133 R137 V139R133-L135 PolarHBondContact O-N 2.69Å; L135-R137 CarbonylContact C-O 3.4Å; L135-R137 VanDerWaalsContact CB-O 3.25Å; L135-R137 WeakPolarHBondContact CB-O 3.22Å; L135-R137 CarbonylContact O-C 3.56Å; L135-R137 PolarHBondContact O-N 3.24Å; L135-V139 HydrophobicContact CB-CB 3.87Å; L135-V139 HydrophobicContact CB-CG2 3.61Å; L135-V139 HydrophobicContact CD1-CB 3.32Å; L135-V139 HydrophobicContact CD1-CG1 3.55Å; L135-V139 HydrophobicContact CD1-CG2 3.86Å; L135-V139 HydrophobicContact CD2-CB 3.99Å; L135-V139 HydrophobicContact CD2-CG1 4.19Å; L135-V139 HydrophobicContact CD2-CG2 3.51Å; L135-V139 HydrophobicContact CG-CB 3.79Å; L135-V139 HydrophobicContact CG-CG1 4.28Å; L135-V139 HydrophobicContact CG-CG2 3.73Å
136P64.3Low65.3Low111 Ų111118.9 Ų118.972%0.72161%0.609SS**SBendtrans-63.8-5.9-175.926.2-34.4000112.3F134F134-P136 HydrophobicContact CD1-CB 4.49Å; F134-P136 HydrophobicContact CE1-CB 4.04Å
137R53.2Low63.9Low206 Ų206119 Ų11978%0.77762%0.617SS**SBendtrans-135.4143168-58.9-177.5-178170.60.4106.7L135 V139L135-R137 CarbonylContact C-O 3.4Å; L135-R137 VanDerWaalsContact CB-O 3.25Å; L135-R137 WeakPolarHBondContact CB-O 3.22Å; L135-R137 CarbonylContact O-C 3.56Å; L135-R137 PolarHBondContact O-N 3.24Å; R137-V139 PolarHBondContact O-N 3.4Å
138P54.5Low62.4Low101 Ų101123.9 Ų123.966%0.65664%0.635SS**  trans-55.4131.7-179.318.9-28.6000110.6
139V52.3Low60.8Low64 Ų64131.7 Ų131.739%0.38867%0.671SS.*  trans-113.2129.6-174.9155.50000110L135 R137L135-V139 HydrophobicContact CB-CB 3.87Å; L135-V139 HydrophobicContact CB-CG2 3.61Å; L135-V139 HydrophobicContact CD1-CB 3.32Å; L135-V139 HydrophobicContact CD1-CG1 3.55Å; L135-V139 HydrophobicContact CD1-CG2 3.86Å; L135-V139 HydrophobicContact CD2-CB 3.99Å; L135-V139 HydrophobicContact CD2-CG1 4.19Å; L135-V139 HydrophobicContact CD2-CG2 3.51Å; L135-V139 HydrophobicContact CG-CB 3.79Å; L135-V139 HydrophobicContact CG-CG1 4.28Å; L135-V139 HydrophobicContact CG-CG2 3.73Å; R137-V139 PolarHBondContact O-N 3.4Å
140F45.6Very low59.7Low202 Ų202133.3 Ų133.389%0.88668%0.68SS**SBendtrans77.113.6178.2-54.7-60.5000119.7
141T45.8Very low58.3Low97 Ų97131.4 Ų131.460%0.59568%0.677SS**  trans-106.1120.9143.653.10000106.4M143T141-M143 PolarHBondContact O-N 3.05Å
142K48Very low56.7Low185 Ų185136.3 Ų136.380%0.80470%0.698SS**  trans-53.1113.4141.4-77.2-173.1177.5-175.10102.2A144K142-A144 PolarHBondContact O-N 3.34Å; K142-A144 VanDerWaalsContact O-N 3.12Å
143M49.5Very low55Low145 Ų145137.1 Ų137.171%0.71469%0.689SS**  trans-43.7131.3163.3-80.2-158.9-59.900105T141 V145T141-M143 PolarHBondContact O-N 3.05Å; M143-V145 VanDerWaalsContact C-N 3.28Å; M143-V145 WeakPolarHBondContact O-CG2 3.49Å; M143-V145 PolarHBondContact O-N 3.1Å
144A52.3Low53.7Low109 Ų109133.2 Ų133.290%0.90169%0.685SS**  trans-52.1103.9177.300000107K142K142-A144 PolarHBondContact O-N 3.34Å; K142-A144 VanDerWaalsContact O-N 3.12Å
145V52.5Low52.1Low100 Ų100137.7 Ų137.761%0.60671%0.711SS**  trans-86.4130-178.1-140.60000104.7M143 G147M143-V145 VanDerWaalsContact C-N 3.28Å; M143-V145 WeakPolarHBondContact O-CG2 3.49Å; M143-V145 PolarHBondContact O-N 3.1Å; V145-G147 PolarHBondContact O-N 2.95Å
146W47.3Very low50.9Low196 Ų196142.6 Ų142.674%0.74274%0.736SS**SBendtrans-64.3111174.7174.6-117.6000109.4
147G51.2Low49.9Very low44 Ų44145 Ų14545%0.45474%0.737SS.*SBendtrans74.9132.4-175.300000112.5V145 K149V145-G147 PolarHBondContact O-N 2.95Å; G147-K149 PolarHBondContact O-N 3.26Å
148N51.4Low49.6Very low163 Ų163139.9 Ų139.987%0.87273%0.734SS**  trans-71.782.2166.2-76.9-37000109.4
149K45Very low49.2Very low273 Ų273143.5 Ų143.5100%1.18774%0.741SS**  trans-117.70157-75.4-169.2178.6-179.40109.5G147G147-K149 PolarHBondContact O-N 3.26Å

Retrieved 149 of 149 residues in 124.8 ms (Link to these results)

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