A0A087XSB8_POEFO Loading...

Pterin-4-alpha-carbinolamine dehydratase

Involved in tetrahydrobiopterin biosynthesis. Seems to both prevent the formation of 7-pterins and accelerate the formation of quinonoid-BH2. Coactivator for HNF1A-dependent transcription. Regulates the dimerization of homeodomain protein HNF1A and enhances its transcriptional activity. Also acts as a coactivator for HNF1B-dependent transcription.

AlphaFold DB (A0A3B3VQ06), UniProt , Accession A0A087XSB8, Species POEFO (Poecilia formosa, Amazon molly), Gene n/a, Length 102 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
1M41.5Very low84.1Confident243 Ų243115.2 Ų115.2100%1.19763%0.629SS**  0114.80-67.5-170.4-78.100106.5G3M1-G3 PolarHBondContact O-N 3.4Å
2A56.7Low85.2Confident105 Ų105112.2 Ų112.287%0.86861%0.608SS**PPolyproline II helixtrans-61.3130.417300000107.8
3G68.7Low86.2Confident69 Ų69107.2 Ų107.271%0.71158%0.575SS**PPolyproline II helixtrans-57.8150.2-179.600000111M1 I5M1-G3 PolarHBondContact O-N 3.4Å; G3-I5 PolarHBondContact O-N 3.08Å
4K82.6Confident87Confident191 Ų191104.9 Ų104.983%0.8358%0.578SS**PPolyproline II helixtrans-58.2133.4175.1-142.4178.9-175.4-174.60108.7
5I91.2Very high87.7Confident42 Ų42106.7 Ų106.722%0.21558%0.58CS.*PPolyproline II helixtrans-62.4137.9174.7-59.3161.2000108.3G3 T79 D81 C82G3-I5 PolarHBondContact O-N 3.08Å; I5-T79 HydrophobicContact CG2-CG2 3.88Å; I5-D81 HydrophobicContact CD1-CB 4.13Å; I5-D81 WeakPolarHBondContact CD1-OD2 3.48Å; I5-C82 HydrophobicContact CG2-CB 4.4Å; I5-C82 WeakPolarHBondContact O-CB 3.34Å
6Q95.6Very high88.3Confident153 Ų153101.8 Ų101.872%0.71555%0.553SS**  trans-123.2151.9-178.8-62.2-177.310.600109.8S86Q6-S86 VanDerWaalsContact O-CB 3.3Å; Q6-S86 WeakPolarHBondContact O-CB 3.27Å
7T97.8Very high88.8Confident64 Ų6496.6 Ų96.639%0.39353%0.525SS..PPolyproline II helixtrans-66151.6169.752.50000110.4S9 C82 L85T7-S9 PolarHBondContact O-N 2.97Å; T7-C82 HydrophobicContact CG2-CB 4.1Å; T7-C82 WeakPolarHBondContact CG2-O 3.36Å; T7-L85 CarbonylContact C-O 3.52Å; T7-L85 WeakPolarHBondContact CA-O 3.49Å
8L97.7Very high89.3Confident8 Ų894.1 Ų94.14%0.04251%0.514CS..PPolyproline II helixtrans-56131.4173-62.4175.5000110.4E12 R13 L16 L85 I90L8-E12 WeakPolarHBondContact CA-OE2 3.43Å; L8-E12 HydrophobicContact CB-CB 4.26Å; L8-E12 HydrophobicContact CD2-CB 4.19Å; L8-R13 HydrophobicContact CB-CG 3.75Å; L8-R13 HydrophobicContact CD1-CG 4.38Å; L8-R13 PolarHBondContact O-NE 2.74Å; L8-L16 HydrophobicContact CD1-CD1 4.46Å; L8-L16 HydrophobicContact CD2-CD1 4.2Å; L8-L85 HydrophobicContact CD1-CB 4.13Å; L8-L85 HydrophobicContact CG-CB 4.49Å; L8-L85 PolarHBondContact N-O 3.43Å; L8-I90 HydrophobicContact CD1-CD1 3.87Å; L8-I90 HydrophobicContact CD1-CG1 3.92Å; L8-I90 HydrophobicContact CD2-CG1 4.41Å
9S97.9Very high89.7Confident52 Ų5294.2 Ų94.236%0.36451%0.513SS..PPolyproline II helixtrans-65.6165.6170.663.60000111.8T7 E11 E12 R13T7-S9 PolarHBondContact O-N 2.97Å; S9-E11 VanDerWaalsContact C-N 3.26Å; S9-E11 PolarHBondContact O-N 2.77Å; S9-E12 WeakPolarHBondContact CB-OE2 3.49Å; S9-E12 PolarHBondContact N-OE2 2.94Å; S9-E12 PolarHBondContact O-N 3.36Å; S9-E12 WeakPolarHBondContact OG-CB 3.18Å; S9-E12 VanDerWaalsContact OG-CG 3.28Å; S9-E12 WeakPolarHBondContact OG-CG 3.41Å; S9-E12 PolarHBondContact OG-N 3.38Å; S9-E12 PolarHBondContact OG-OE2 2.8Å; S9-R13 WeakPolarHBondContact O-CB 3.41Å; S9-R13 VanDerWaalsContact O-CG 3.27Å; S9-R13 WeakPolarHBondContact O-CG 3.46Å; S9-R13 PolarHBondContact O-N 3.41Å
10E97.5Very high90Very high176 Ų17690.1 Ų90.182%0.82249%0.491SS*.Hα-helixtrans-60-37.9176.6-64.9-176.6166.700112.2R13 A14E10-R13 PolarHBondContact O-N 3.17Å; E10-A14 WeakPolarHBondContact O-CB 3.46Å; E10-A14 PolarHBondContact O-N 2.94Å
11E97.8Very high90.3Very high164 Ų16492 Ų9277%0.76649%0.491SS*.Hα-helixtrans-66.7-47.3177.8-174.1177-176.400111.6S9 R13 A14 H15S9-E11 VanDerWaalsContact C-N 3.26Å; S9-E11 PolarHBondContact O-N 2.77Å; E11-R13 VanDerWaalsContact C-N 3.32Å; E11-R13 PolarHBondContact O-N 2.94Å; E11-A14 PolarHBondContact O-N 2.79Å; E11-H15 PolarHBondContact O-N 2.65Å
12E97.9Very high93Very high79 Ų7986.9 Ų86.937%0.36947%0.469SS..Hα-helixtrans-60.5-43.1175.7-72.6164.8135.100111.1L8 S9 A14 H15 L16L8-E12 WeakPolarHBondContact CA-OE2 3.43Å; L8-E12 HydrophobicContact CB-CB 4.26Å; L8-E12 HydrophobicContact CD2-CB 4.19Å; S9-E12 WeakPolarHBondContact CB-OE2 3.49Å; S9-E12 PolarHBondContact N-OE2 2.94Å; S9-E12 PolarHBondContact O-N 3.36Å; S9-E12 WeakPolarHBondContact OG-CB 3.18Å; S9-E12 VanDerWaalsContact OG-CG 3.28Å; S9-E12 WeakPolarHBondContact OG-CG 3.41Å; S9-E12 PolarHBondContact OG-N 3.38Å; S9-E12 PolarHBondContact OG-OE2 2.8Å; E12-A14 PolarHBondContact O-N 3.35Å; E12-H15 PolarHBondContact O-N 3.32Å; E12-L16 HydrophobicContact CB-CD1 4.23Å; E12-L16 VanDerWaalsContact O-CB 3.29Å; E12-L16 WeakPolarHBondContact O-CB 3.33Å; E12-L16 VanDerWaalsContact O-CG 3.25Å; E12-L16 WeakPolarHBondContact O-CG 3.43Å; E12-L16 PolarHBondContact O-N 3.42Å
13R98.1Very high94.9Very high48 Ų4883.5 Ų83.518%0.18144%0.44CS..Hα-helixtrans-62.2-43.6177-74.2174.4-172.9-93.7-0.6112.1L8 S9 E10 E11 H15 L16 L17 D32L8-R13 HydrophobicContact CB-CG 3.75Å; L8-R13 HydrophobicContact CD1-CG 4.38Å; L8-R13 PolarHBondContact O-NE 2.74Å; S9-R13 WeakPolarHBondContact O-CB 3.41Å; S9-R13 VanDerWaalsContact O-CG 3.27Å; S9-R13 WeakPolarHBondContact O-CG 3.46Å; S9-R13 PolarHBondContact O-N 3.41Å; E10-R13 PolarHBondContact O-N 3.17Å; E11-R13 VanDerWaalsContact C-N 3.32Å; E11-R13 PolarHBondContact O-N 2.94Å; R13-H15 PolarHBondContact O-N 2.95Å; R13-L16 PolarHBondContact O-N 2.72Å; R13-L17 HydrophobicContact CB-CD1 3.81Å; R13-L17 HydrophobicContact CB-CG 4.18Å; R13-L17 HydrophobicContact CG-CD1 4.16Å; R13-L17 HydrophobicContact CG-CG 4.49Å; R13-L17 VanDerWaalsContact O-CB 3.29Å; R13-L17 WeakPolarHBondContact O-CB 3.28Å; R13-L17 WeakPolarHBondContact O-CG 3.49Å; R13-L17 PolarHBondContact O-N 3.18Å; R13-D32 IonicContact CZ-OD1 3.39Å; R13-D32 IonicContact CZ-OD2 3.18Å; R13-D32 IonicContact NH1-OD1 3.59Å; R13-D32 PolarHBondContact NH1-OD1 2.75Å; R13-D32 IonicContact NH1-OD2 2.65Å; R13-D32 VanDerWaalsContact NH2-CG 3.33Å; R13-D32 IonicContact NH2-OD1 3.32Å; R13-D32 PolarHBondContact NH2-OD1 3.4Å; R13-D32 IonicContact NH2-OD2 2.74Å; R13-D32 PolarHBondContact NH2-OD2 2.92Å
14A97.7Very high96.3Very high74 Ų7487.3 Ų87.361%0.61244%0.44SS*.Hα-helixtrans-59.5-32177.900000112.1E10 E11 E12 P18E10-A14 WeakPolarHBondContact O-CB 3.46Å; E10-A14 PolarHBondContact O-N 2.94Å; E11-A14 PolarHBondContact O-N 2.79Å; E12-A14 PolarHBondContact O-N 3.35Å; A14-P18 WeakPolarHBondContact O-CD 3.17Å; A14-P18 WeakPolarHBondContact O-CG 3.48Å
15H96.9Very high97Very high132 Ų13278.3 Ų78.361%0.61140%0.4SS*.Hα-helixtrans-85.9-43.5177.5-169.265000113.7E11 E12 R13E11-H15 PolarHBondContact O-N 2.65Å; E12-H15 PolarHBondContact O-N 3.32Å; R13-H15 PolarHBondContact O-N 2.95Å
16L97.4Very high97.4Very high28 Ų2880 Ų8015%0.14741%0.412CS..Hα-helixtrans-88-38-168.3-64171.3000113.5L8 E12 R13 L19 L20 I90L8-L16 HydrophobicContact CD1-CD1 4.46Å; L8-L16 HydrophobicContact CD2-CD1 4.2Å; E12-L16 HydrophobicContact CB-CD1 4.23Å; E12-L16 VanDerWaalsContact O-CB 3.29Å; E12-L16 WeakPolarHBondContact O-CB 3.33Å; E12-L16 VanDerWaalsContact O-CG 3.25Å; E12-L16 WeakPolarHBondContact O-CG 3.43Å; E12-L16 PolarHBondContact O-N 3.42Å; R13-L16 PolarHBondContact O-N 2.72Å; L16-L19 WeakPolarHBondContact O-CB 3.27Å; L16-L19 PolarHBondContact O-N 2.75Å; L16-L19 VanDerWaalsContact O-N 3.14Å; L16-L20 PolarHBondContact O-N 3.47Å; L16-I90 HydrophobicContact CB-CD1 4.48Å; L16-I90 HydrophobicContact CD1-CG1 4.1Å; L16-I90 HydrophobicContact CD1-CG2 4.35Å; L16-I90 HydrophobicContact CD2-CG2 4.27Å
17L96.1Very high97.5Very high14 Ų1476.4 Ų76.47%0.07340%0.396CS..Hα-helixtrans-62.2-39.7-177.4-64.1177000113R13 L19 L20 R21 E27 L85R13-L17 HydrophobicContact CB-CD1 3.81Å; R13-L17 HydrophobicContact CB-CG 4.18Å; R13-L17 HydrophobicContact CG-CD1 4.16Å; R13-L17 HydrophobicContact CG-CG 4.49Å; R13-L17 VanDerWaalsContact O-CB 3.29Å; R13-L17 WeakPolarHBondContact O-CB 3.28Å; R13-L17 WeakPolarHBondContact O-CG 3.49Å; R13-L17 PolarHBondContact O-N 3.18Å; L17-L19 VanDerWaalsContact C-N 3.3Å; L17-L19 PolarHBondContact O-N 3.26Å; L17-L20 HydrophobicContact CD2-CD1 4.24Å; L17-L20 PolarHBondContact O-N 3.36Å; L17-R21 VanDerWaalsContact O-CG 3.31Å; L17-R21 WeakPolarHBondContact O-CG 3.36Å; L17-R21 PolarHBondContact O-N 3.49Å; L17-E27 HydrophobicContact CD2-CG 4.21Å; L17-L85 HydrophobicContact CD2-CD1 4.37Å
18P97.8Very high97.5Very high51 Ų5175.1 Ų75.133%0.33139%0.388SS..Hα-helixtrans-59.5-38.9173.7-25.336000113.2A14 R21 N22A14-P18 WeakPolarHBondContact O-CD 3.17Å; A14-P18 WeakPolarHBondContact O-CG 3.48Å; P18-R21 PolarHBondContact O-N 3.26Å; P18-N22 PolarHBondContact O-N 3.37Å; P18-N22 PolarHBondContact O-ND2 2.77Å
19L96.8Very high97.3Very high97 Ų9782.1 Ų82.151%0.50843%0.43SS..Hα-helixtrans-65.8-43.9178-59.1176.6000111.2L16 L17 N22 A23L16-L19 WeakPolarHBondContact O-CB 3.27Å; L16-L19 PolarHBondContact O-N 2.75Å; L16-L19 VanDerWaalsContact O-N 3.14Å; L17-L19 VanDerWaalsContact C-N 3.3Å; L17-L19 PolarHBondContact O-N 3.26Å; L19-N22 PolarHBondContact O-N 2.92Å; L19-A23 PolarHBondContact O-N 3.01Å
20L95.8Very high97.2Very high12 Ų1283.9 Ų83.96%0.06346%0.457CS..Hα-helixtrans-60.4-44.5174.8-74.9177.4000112L16 L17 N22 A23 Q24 W25 I34 I90 A93L16-L20 PolarHBondContact O-N 3.47Å; L17-L20 HydrophobicContact CD2-CD1 4.24Å; L17-L20 PolarHBondContact O-N 3.36Å; L20-N22 VanDerWaalsContact C-N 3.35Å; L20-N22 PolarHBondContact O-N 3.26Å; L20-A23 CarbonylContact O-C 3.57Å; L20-A23 VanDerWaalsContact O-C 3.24Å; L20-A23 WeakPolarHBondContact O-CA 3.38Å; L20-A23 WeakPolarHBondContact O-CB 3.38Å; L20-A23 PolarHBondContact O-N 3.21Å; L20-Q24 PolarHBondContact O-N 3.18Å; L20-Q24 VanDerWaalsContact O-N 3.12Å; L20-W25 CarbonylContact C-O 3.47Å; L20-W25 HydrophobicContact CB-CB 3.97Å; L20-W25 HydrophobicContact CD2-CB 4.31Å; L20-W25 HydrophobicContact CD2-CG 4.19Å; L20-W25 WeakPolarHBondContact O-CB 3.25Å; L20-W25 PolarHBondContact O-N 3.47Å; L20-I34 HydrophobicContact CD1-CD1 3.83Å; L20-I34 HydrophobicContact CD1-CG2 4.22Å; L20-I34 HydrophobicContact CD2-CD1 4.3Å; L20-I90 HydrophobicContact CD1-CD1 3.41Å; L20-I90 VanDerWaalsContact CD1-CD1 3.41Å; L20-I90 HydrophobicContact CG-CD1 4.37Å; L20-A93 HydrophobicContact CD2-CB 4.08Å
21R97.2Very high97.2Very high129 Ų12980.1 Ų80.149%0.48744%0.435SS..Hα-helixtrans-62.2-40.5175.9-69.4176.4-162.1145.1-1.9112.3L17 P18 A23 Q24 W25 E27L17-R21 VanDerWaalsContact O-CG 3.31Å; L17-R21 WeakPolarHBondContact O-CG 3.36Å; L17-R21 PolarHBondContact O-N 3.49Å; P18-R21 PolarHBondContact O-N 3.26Å; R21-A23 PolarHBondContact O-N 3.43Å; R21-Q24 WeakPolarHBondContact O-CA 3.29Å; R21-Q24 PolarHBondContact O-N 2.68Å; R21-W25 VanDerWaalsContact CA-O 3.29Å; R21-W25 WeakPolarHBondContact CA-O 3.49Å; R21-E27 IonicContact CZ-OE1 2.7Å; R21-E27 IonicContact NE-OE1 3.43Å; R21-E27 PolarHBondContact NE-OE1 3.38Å; R21-E27 IonicContact NH2-OE1 3.59Å; R21-E27 PolarHBondContact NH2-OE1 2.98Å
22N97.3Very high97.2Very high137 Ų13774.8 Ų74.873%0.73341%0.412SS*.Hα-helixtrans-63-33173.7-69-16.4000111.9P18 L19 L20 Q24P18-N22 PolarHBondContact O-N 3.37Å; P18-N22 PolarHBondContact O-ND2 2.77Å; L19-N22 PolarHBondContact O-N 2.92Å; L20-N22 VanDerWaalsContact C-N 3.35Å; L20-N22 PolarHBondContact O-N 3.26Å; N22-Q24 PolarHBondContact O-N 3.3Å
23A96.9Very high97.2Very high33 Ų3371 Ų7127%0.27340%0.395SS..THydrogen-bonded Turntrans-82.412.3170.800000113.6L19 L20 R21 W25 K36L19-A23 PolarHBondContact O-N 3.01Å; L20-A23 CarbonylContact O-C 3.57Å; L20-A23 VanDerWaalsContact O-C 3.24Å; L20-A23 WeakPolarHBondContact O-CA 3.38Å; L20-A23 WeakPolarHBondContact O-CB 3.38Å; L20-A23 PolarHBondContact O-N 3.21Å; R21-A23 PolarHBondContact O-N 3.43Å; A23-W25 VanDerWaalsContact C-N 3.26Å; A23-W25 PolarHBondContact O-N 3.18Å; A23-K36 WeakPolarHBondContact O-CE 3.37Å; A23-K36 PolarHBondContact O-NZ 2.7Å
24Q98.2Very high97.2Very high149 Ų14968.9 Ų68.970%0.69639%0.386SS*.THydrogen-bonded Turntrans65.817178.4-48.9-178.4-83.500115.9L20 R21 N22L20-Q24 PolarHBondContact O-N 3.18Å; L20-Q24 VanDerWaalsContact O-N 3.12Å; R21-Q24 WeakPolarHBondContact O-CA 3.29Å; R21-Q24 PolarHBondContact O-N 2.68Å; N22-Q24 PolarHBondContact O-N 3.3Å
25W98.5Very high97.3Very high2 Ų268.4 Ų68.41%0.00837%0.369CS..  trans-79.7136.1163.5-69.188.3000109.8L20 R21 A23 I34 Y35 K36 F38 I75 L77 A93 I96 D97L20-W25 CarbonylContact C-O 3.47Å; L20-W25 HydrophobicContact CB-CB 3.97Å; L20-W25 HydrophobicContact CD2-CB 4.31Å; L20-W25 HydrophobicContact CD2-CG 4.19Å; L20-W25 WeakPolarHBondContact O-CB 3.25Å; L20-W25 PolarHBondContact O-N 3.47Å; R21-W25 VanDerWaalsContact CA-O 3.29Å; R21-W25 WeakPolarHBondContact CA-O 3.49Å; A23-W25 VanDerWaalsContact C-N 3.26Å; A23-W25 PolarHBondContact O-N 3.18Å; W25-I34 HydrophobicContact CD2-CD1 4.38Å; W25-I34 HydrophobicContact CE3-CB 4.2Å; W25-I34 HydrophobicContact CE3-CD1 4.01Å; W25-I34 HydrophobicContact CE3-CG1 3.94Å; W25-I34 HydrophobicContact CZ3-CG1 4.35Å; W25-Y35 WeakPolarHBondContact CA-O 3.3Å; W25-K36 HydrophobicContact CD2-CB 3.56Å; W25-K36 HydrophobicContact CD2-CD 3.95Å; W25-K36 HydrophobicContact CD2-CG 4.42Å; W25-K36 HydrophobicContact CE3-CB 3.51Å; W25-K36 HydrophobicContact CG-CB 4.12Å; W25-K36 HydrophobicContact CG-CD 3.98Å; W25-K36 HydrophobicContact CH2-CB 4.11Å; W25-K36 HydrophobicContact CZ2-CB 4.16Å; W25-K36 HydrophobicContact CZ2-CD 4.29Å; W25-K36 HydrophobicContact CZ3-CB 3.8Å; W25-F38 HydrophobicContact CH2-CE2 4.27Å; W25-F38 HydrophobicContact CZ2-CE2 4.06Å; W25-F38 AromaticContact CZ2-CZ 3.91Å; W25-F38 HydrophobicContact CZ2-CZ 3.91Å; W25-I75 HydrophobicContact CH2-CB 4.23Å; W25-I75 HydrophobicContact CH2-CG2 4Å; W25-I75 HydrophobicContact CZ3-CB 4.48Å; W25-I75 HydrophobicContact CZ3-CG2 4.3Å; W25-L77 HydrophobicContact CH2-CD1 3.86Å; W25-L77 HydrophobicContact CH2-CG 4.27Å; W25-L77 HydrophobicContact CZ3-CD1 4.01Å; W25-L77 HydrophobicContact CZ3-CG 4.14Å; W25-A93 HydrophobicContact CD2-CB 4.3Å; W25-A93 HydrophobicContact CH2-CB 4.35Å; W25-A93 HydrophobicContact CZ2-CB 3.87Å; W25-I96 HydrophobicContact CH2-CD1 4.18Å; W25-I96 HydrophobicContact CH2-CG2 4.32Å; W25-I96 HydrophobicContact CZ2-CB 4.21Å; W25-I96 HydrophobicContact CZ2-CD1 4.49Å; W25-I96 HydrophobicContact CZ2-CG2 3.93Å; W25-D97 PolarHBondContact NE1-OD1 3.23Å; W25-D97 PolarHBondContact NE1-OD2 3.18Å
26V97.9Very high97.4Very high77 Ų7763.2 Ų63.247%0.46735%0.345SS..EExtended strand (participates in β ladder)trans-123.2146.7-179.8-63.20000110.8I34 Y35V26-I34 CarbonylContact O-C 3.43Å; V26-I34 VanDerWaalsContact O-CA 3.3Å; V26-I34 WeakPolarHBondContact O-CA 3.42Å; V26-Y35 HydrophobicContact CG2-CD1 3.95Å; V26-Y35 PolarHBondContact N-O 3.14Å; V26-Y35 PolarHBondContact O-N 3.4Å
27E97.7Very high97.4Very high79 Ų7965.2 Ų65.237%0.36935%0.354SS..EExtended strand (participates in β ladder)trans-70.3140.7172.8-70.8157.4-91.700110.5L17 R21 A33 I34L17-E27 HydrophobicContact CD2-CG 4.21Å; R21-E27 IonicContact CZ-OE1 2.7Å; R21-E27 IonicContact NE-OE1 3.43Å; R21-E27 PolarHBondContact NE-OE1 3.38Å; R21-E27 IonicContact NH2-OE1 3.59Å; R21-E27 PolarHBondContact NH2-OE1 2.98Å; E27-A33 WeakPolarHBondContact CA-O 3.27Å; E27-I34 HydrophobicContact CG-CG2 4.41Å
28T97.5Very high97.6Very high36 Ų3665.1 Ų65.122%0.22135%0.353CS..PPolyproline II helixtrans-79.2137.5176.759.80000111.1G30 R31 A33 T76T28-G30 PolarHBondContact O-N 2.84Å; T28-R31 WeakPolarHBondContact OG1-CB 3.46Å; T28-R31 PolarHBondContact OG1-O 2.88Å; T28-A33 HydrophobicContact CG2-CB 4.12Å; T28-A33 PolarHBondContact N-O 3.16Å; T28-A33 WeakPolarHBondContact OG1-CB 3.33Å; T28-A33 PolarHBondContact OG1-O 2.66Å; T28-T76 HydrophobicContact CG2-CG2 4.34Å
29V94.4Very high97.6Very high155 Ų15567.9 Ų67.994%0.93936%0.363SS*.THydrogen-bonded Turntrans-70.4127.5175.8-179.70000109.9R31V29-R31 VanDerWaalsContact C-N 3.3Å; V29-R31 PolarHBondContact O-N 2.84Å
30G94.9Very high97.7Very high89 Ų8964.5 Ų64.592%0.91835%0.345SS*.THydrogen-bonded Turntrans79.55.7175.100000115.3T28T28-G30 PolarHBondContact O-N 2.84Å
31R97.4Very high97.8Very high98 Ų9871.5 Ų71.537%0.3738%0.375SS..SBendtrans-144.8139.2175.1-178.1-177.1179.4-1701109.9T28 V29 A33 E65T28-R31 WeakPolarHBondContact OG1-CB 3.46Å; T28-R31 PolarHBondContact OG1-O 2.88Å; V29-R31 VanDerWaalsContact C-N 3.3Å; V29-R31 PolarHBondContact O-N 2.84Å; R31-A33 VanDerWaalsContact C-N 3.25Å; R31-A33 HydrophobicContact CG-CB 4.02Å; R31-A33 PolarHBondContact O-N 3.39Å; R31-E65 IonicContact CZ-OE1 3.47Å; R31-E65 IonicContact CZ-OE2 2.68Å; R31-E65 IonicContact NH1-OE1 3.26Å; R31-E65 PolarHBondContact NH1-OE1 2.93Å; R31-E65 IonicContact NH1-OE2 3.54Å; R31-E65 PolarHBondContact NH1-OE2 2.83Å; R31-E65 IonicContact NH2-OE1 2.73Å; R31-E65 PolarHBondContact NH2-OE1 3.17Å; R31-E65 IonicContact NH2-OE2 3.3Å
32D98Very high97.9Very high51 Ų5167.3 Ų67.327%0.27336%0.362SS..SBendtrans-78.479.1174.1-172.430.2000110.2R13 S78 G84 L85R13-D32 IonicContact CZ-OD1 3.39Å; R13-D32 IonicContact CZ-OD2 3.18Å; R13-D32 IonicContact NH1-OD1 3.59Å; R13-D32 PolarHBondContact NH1-OD1 2.75Å; R13-D32 IonicContact NH1-OD2 2.65Å; R13-D32 VanDerWaalsContact NH2-CG 3.33Å; R13-D32 IonicContact NH2-OD1 3.32Å; R13-D32 PolarHBondContact NH2-OD1 3.4Å; R13-D32 IonicContact NH2-OD2 2.74Å; R13-D32 PolarHBondContact NH2-OD2 2.92Å; D32-S78 PolarHBondContact O-OG 3.48Å; D32-G84 CarbonylContact O-C 3.58Å; D32-G84 WeakPolarHBondContact O-CA 3.46Å; D32-G84 WeakPolarHBondContact OD2-CA 3.32Å; D32-L85 PolarHBondContact O-N 3.4Å; D32-L85 WeakPolarHBondContact OD1-CD1 3.3Å; D32-L85 WeakPolarHBondContact OD1-CG 3.49Å; D32-L85 PolarHBondContact OD2-N 3.16Å
33A98.6Very high97.9Very high1 Ų165.4 Ų65.41%0.00835%0.347CS..  trans-150.1162.3-17800000110.3E27 T28 R31 T76 L77E27-A33 WeakPolarHBondContact CA-O 3.27Å; T28-A33 HydrophobicContact CG2-CB 4.12Å; T28-A33 PolarHBondContact N-O 3.16Å; T28-A33 WeakPolarHBondContact OG1-CB 3.33Å; T28-A33 PolarHBondContact OG1-O 2.66Å; R31-A33 VanDerWaalsContact C-N 3.25Å; R31-A33 HydrophobicContact CG-CB 4.02Å; R31-A33 PolarHBondContact O-N 3.39Å; A33-T76 HydrophobicContact CB-CG2 3.82Å; A33-L77 VanDerWaalsContact CA-O 3.25Å; A33-L77 WeakPolarHBondContact CA-O 3.26Å; A33-L77 VanDerWaalsContact CB-O 3.29Å; A33-L77 WeakPolarHBondContact CB-O 3.28Å
34I98.8Very high98Very high2 Ų270.1 Ų70.11%0.0137%0.368CS..EExtended strand (participates in β ladder)trans-115.2151.5171.657.4179.2000110.4L20 W25 V26 E27 T76 L77 L85 A93L20-I34 HydrophobicContact CD1-CD1 3.83Å; L20-I34 HydrophobicContact CD1-CG2 4.22Å; L20-I34 HydrophobicContact CD2-CD1 4.3Å; W25-I34 HydrophobicContact CD2-CD1 4.38Å; W25-I34 HydrophobicContact CE3-CB 4.2Å; W25-I34 HydrophobicContact CE3-CD1 4.01Å; W25-I34 HydrophobicContact CE3-CG1 3.94Å; W25-I34 HydrophobicContact CZ3-CG1 4.35Å; V26-I34 CarbonylContact O-C 3.43Å; V26-I34 VanDerWaalsContact O-CA 3.3Å; V26-I34 WeakPolarHBondContact O-CA 3.42Å; E27-I34 HydrophobicContact CG-CG2 4.41Å; I34-T76 CarbonylContact O-C 3.24Å; I34-T76 VanDerWaalsContact O-CA 3.25Å; I34-T76 WeakPolarHBondContact O-CA 3.11Å; I34-L77 HydrophobicContact CD1-CB 4.42Å; I34-L77 HydrophobicContact CD1-CD1 4.35Å; I34-L77 HydrophobicContact CG1-CB 3.89Å; I34-L77 PolarHBondContact N-O 3.02Å; I34-L77 PolarHBondContact O-N 3.31Å; I34-L85 HydrophobicContact CB-CD2 4.37Å; I34-L85 HydrophobicContact CD1-CD2 4.5Å; I34-L85 HydrophobicContact CG1-CD2 3.99Å; I34-L85 HydrophobicContact CG2-CD1 3.73Å; I34-L85 HydrophobicContact CG2-CD2 3.98Å; I34-A93 HydrophobicContact CD1-CB 3.99Å
35Y98.8Very high98Very high64 Ų6467.3 Ų67.325%0.25136%0.355SS..EExtended strand (participates in β ladder)trans-135.8144.6-175.5170.5-92.8000111.6W25 V26 E37 Q74 I75 T76W25-Y35 WeakPolarHBondContact CA-O 3.3Å; V26-Y35 HydrophobicContact CG2-CD1 3.95Å; V26-Y35 PolarHBondContact N-O 3.14Å; V26-Y35 PolarHBondContact O-N 3.4Å; Y35-E37 HydrophobicContact CE1-CB 4.47Å; Y35-Q74 HydrophobicContact CE2-CB 3.91Å; Y35-Q74 HydrophobicContact CE2-CG 4.45Å; Y35-Q74 VanDerWaalsContact OH-CG 3.32Å; Y35-Q74 WeakPolarHBondContact OH-CG 3.44Å; Y35-I75 CarbonylContact C-O 3.58Å; Y35-I75 VanDerWaalsContact CA-O 3.23Å; Y35-I75 WeakPolarHBondContact CA-O 3.32Å; Y35-I75 WeakPolarHBondContact CD2-O 3.23Å; Y35-T76 WeakPolarHBondContact CD2-OG1 3.5Å
36K98.8Very high98.1Very high23 Ų2367.2 Ų67.210%0.136%0.355CS..EExtended strand (participates in β ladder)trans-150.6144.1167.8-176168.1170.9-178.30111.3A23 W25 F38 I75 D97A23-K36 WeakPolarHBondContact O-CE 3.37Å; A23-K36 PolarHBondContact O-NZ 2.7Å; W25-K36 HydrophobicContact CD2-CB 3.56Å; W25-K36 HydrophobicContact CD2-CD 3.95Å; W25-K36 HydrophobicContact CD2-CG 4.42Å; W25-K36 HydrophobicContact CE3-CB 3.51Å; W25-K36 HydrophobicContact CG-CB 4.12Å; W25-K36 HydrophobicContact CG-CD 3.98Å; W25-K36 HydrophobicContact CH2-CB 4.11Å; W25-K36 HydrophobicContact CZ2-CB 4.16Å; W25-K36 HydrophobicContact CZ2-CD 4.29Å; W25-K36 HydrophobicContact CZ3-CB 3.8Å; K36-F38 HydrophobicContact CB-CE2 3.95Å; K36-F38 HydrophobicContact CB-CZ 4.39Å; K36-F38 HydrophobicContact CD-CE1 4.03Å; K36-F38 HydrophobicContact CD-CE2 3.89Å; K36-F38 HydrophobicContact CD-CZ 3.49Å; K36-F38 VanDerWaalsContact CD-CZ 3.49Å; K36-F38 HydrophobicContact CG-CD2 4.28Å; K36-F38 HydrophobicContact CG-CE2 3.76Å; K36-F38 HydrophobicContact CG-CZ 3.91Å; K36-I75 PolarHBondContact N-O 2.79Å; K36-I75 PolarHBondContact O-N 3.04Å; K36-D97 IonicContact NZ-OD1 3.41Å; K36-D97 PolarHBondContact NZ-OD1 3.42Å
37E98.8Very high98.1Very high70 Ų7068.5 Ų68.533%0.32735%0.354SS..EExtended strand (participates in β ladder)trans-102130.4169.3-176.617490.600110Y35 I39 Q74Y35-E37 HydrophobicContact CE1-CB 4.47Å; E37-I39 HydrophobicContact CG-CG1 4.37Å; E37-Q74 HydrophobicContact CB-CG 4.33Å; E37-Q74 HydrophobicContact CG-CG 3.98Å; E37-Q74 WeakPolarHBondContact OE2-CG 3.47Å; E37-Q74 PolarHBondContact OE2-NE2 3.01Å
38F98.8Very high98.1Very high12 Ų1266.1 Ų66.15%0.05335%0.35CS..EExtended strand (participates in β ladder)trans-108.3136.1172.9-63.3-94.9000109.5W25 K36 F40 F49 K72 V73 I75 I96W25-F38 HydrophobicContact CH2-CE2 4.27Å; W25-F38 HydrophobicContact CZ2-CE2 4.06Å; W25-F38 AromaticContact CZ2-CZ 3.91Å; W25-F38 HydrophobicContact CZ2-CZ 3.91Å; K36-F38 HydrophobicContact CB-CE2 3.95Å; K36-F38 HydrophobicContact CB-CZ 4.39Å; K36-F38 HydrophobicContact CD-CE1 4.03Å; K36-F38 HydrophobicContact CD-CE2 3.89Å; K36-F38 HydrophobicContact CD-CZ 3.49Å; K36-F38 VanDerWaalsContact CD-CZ 3.49Å; K36-F38 HydrophobicContact CG-CD2 4.28Å; K36-F38 HydrophobicContact CG-CE2 3.76Å; K36-F38 HydrophobicContact CG-CZ 3.91Å; F38-F40 HydrophobicContact CB-CD2 4.45Å; F38-F40 HydrophobicContact CB-CE2 3.55Å; F38-F40 HydrophobicContact CB-CZ 3.8Å; F38-F40 HydrophobicContact CG-CZ 4.47Å; F38-F49 HydrophobicContact CD1-CZ 4.36Å; F38-F49 HydrophobicContact CD2-CZ 4.11Å; F38-F49 HydrophobicContact CE2-CZ 4.37Å; F38-F49 HydrophobicContact CG-CZ 4.12Å; F38-K72 CarbonylContact O-C 3.58Å; F38-K72 WeakPolarHBondContact O-CA 3.38Å; F38-V73 PolarHBondContact N-O 3.04Å; F38-V73 PolarHBondContact O-N 3.04Å; F38-I75 HydrophobicContact CD2-CD1 4.09Å; F38-I75 HydrophobicContact CD2-CG1 4.43Å; F38-I75 HydrophobicContact CE2-CD1 4Å; F38-I75 HydrophobicContact CE2-CG1 4.5Å; F38-I96 HydrophobicContact CE1-CG2 4.19Å; F38-I96 HydrophobicContact CE2-CG2 3.63Å; F38-I96 HydrophobicContact CZ-CG2 3.41Å; F38-I96 VanDerWaalsContact CZ-CG2 3.41Å
39I98.4Very high98.2Very high109 Ų10964.4 Ų64.456%0.55934%0.34SS*.EExtended strand (participates in β ladder)trans-121.9120178.5-54.5178.6000108.5E37 K72E37-I39 HydrophobicContact CG-CG1 4.37Å; I39-K72 HydrophobicContact CG1-CG 4.42Å
40F98.6Very high98.4Very high27 Ų2757.6 Ų57.612%0.11830%0.298CS..  trans-105.5177.3-179.8-60.5-82.7000111.3F38 Q45 A46 F49 N71 V73F38-F40 HydrophobicContact CB-CD2 4.45Å; F38-F40 HydrophobicContact CB-CE2 3.55Å; F38-F40 HydrophobicContact CB-CZ 3.8Å; F38-F40 HydrophobicContact CG-CZ 4.47Å; F40-Q45 HydrophobicContact CB-CB 4.03Å; F40-Q45 HydrophobicContact CD1-CB 4.47Å; F40-A46 HydrophobicContact CB-CB 4.23Å; F40-A46 HydrophobicContact CD2-CB 3.67Å; F40-A46 HydrophobicContact CE2-CB 4.41Å; F40-A46 HydrophobicContact CG-CB 4.15Å; F40-F49 HydrophobicContact CE1-CB 3.88Å; F40-F49 HydrophobicContact CE1-CD1 4.34Å; F40-F49 HydrophobicContact CE1-CD2 4.32Å; F40-F49 AromaticContact CE1-CG 3.94Å; F40-F49 HydrophobicContact CE1-CG 3.94Å; F40-F49 HydrophobicContact CE2-CB 4.34Å; F40-F49 AromaticContact CE2-CD1 3.52Å; F40-F49 HydrophobicContact CE2-CD1 3.52Å; F40-F49 AromaticContact CE2-CE1 3.9Å; F40-F49 HydrophobicContact CE2-CE1 3.9Å; F40-F49 AromaticContact CE2-CG 3.98Å; F40-F49 HydrophobicContact CE2-CG 3.98Å; F40-F49 HydrophobicContact CZ-CB 3.69Å; F40-F49 AromaticContact CZ-CD1 3.32Å; F40-F49 HydrophobicContact CZ-CD1 3.32Å; F40-F49 AromaticContact CZ-CD2 3.78Å; F40-F49 HydrophobicContact CZ-CD2 3.78Å; F40-F49 AromaticContact CZ-CE1 3.75Å; F40-F49 HydrophobicContact CZ-CE1 3.75Å; F40-F49 HydrophobicContact CZ-CE2 4.16Å; F40-F49 AromaticContact CZ-CG 3.3Å; F40-F49 HydrophobicContact CZ-CG 3.3Å; F40-F49 HydrophobicContact CZ-CZ 4.12Å; F40-N71 PolarHBondContact N-O 3.47Å; F40-N71 WeakPolarHBondContact O-CB 3.4Å; F40-N71 PolarHBondContact O-ND2 2.81Å; F40-V73 HydrophobicContact CD2-CG2 4.22Å; F40-V73 HydrophobicContact CE2-CB 4.32Å; F40-V73 HydrophobicContact CE2-CG2 3.88Å
41K98.4Very high98.6Very high158 Ų15855.8 Ų55.869%0.68727%0.271SS*.SBendtrans-67.6-43175.9-175.2-177.5174.6-1760112.4Q45K41-Q45 VanDerWaalsContact CB-OE1 3.22Å
42D98.5Very high98.7Very high42 Ų4254.5 Ų54.523%0.22527%0.266CS..SBendtrans-155178.5-17457.446.5000111N44 Q45 A46D42-N44 VanDerWaalsContact C-N 3.32Å; D42-N44 PolarHBondContact O-N 3.32Å; D42-N44 WeakPolarHBondContact OD1-CB 3.29Å; D42-N44 PolarHBondContact OD1-N 3.05Å; D42-Q45 PolarHBondContact OD1-N 2.82Å; D42-A46 PolarHBondContact O-N 3.01Å; D42-A46 VanDerWaalsContact O-N 3.15Å
43F98.8Very high98.7Very high97 Ų9752 Ų5243%0.42525%0.253SS..Hα-helixtrans-65.4-32.4178.7179.2-102.7000113.4A46 F47 N68 Y70F43-A46 PolarHBondContact O-N 2.78Å; F43-F47 HydrophobicContact CE1-CB 4.27Å; F43-F47 HydrophobicContact CE1-CG 4.48Å; F43-F47 HydrophobicContact CE2-CD2 4.36Å; F43-F47 HydrophobicContact CZ-CB 4.21Å; F43-F47 AromaticContact CZ-CD2 3.95Å; F43-F47 HydrophobicContact CZ-CD2 3.95Å; F43-F47 HydrophobicContact CZ-CG 4.2Å; F43-F47 WeakPolarHBondContact O-CB 3.46Å; F43-F47 PolarHBondContact O-N 2.97Å; F43-N68 WeakPolarHBondContact CE2-OD1 3.46Å; F43-Y70 HydrophobicContact CB-CD2 3.67Å; F43-Y70 HydrophobicContact CB-CE2 3.88Å; F43-Y70 HydrophobicContact CB-CG 4.47Å; F43-Y70 WeakPolarHBondContact CD2-O 3.29Å
44N98.6Very high98.7Very high132 Ų13254 Ų5471%0.70627%0.269SS*.Hα-helixtrans-66.2-45.1-178.3-172.6-74.1000110.3D42 F47 G48D42-N44 VanDerWaalsContact C-N 3.32Å; D42-N44 PolarHBondContact O-N 3.32Å; D42-N44 WeakPolarHBondContact OD1-CB 3.29Å; D42-N44 PolarHBondContact OD1-N 3.05Å; N44-F47 PolarHBondContact O-N 2.96Å; N44-G48 PolarHBondContact O-N 2.8Å
45Q98.7Very high98.7Very high90 Ų9060.1 Ų60.142%0.42130%0.301SS..Hα-helixtrans-62.1-46.8173.5-69.3-170.61.500112.1F40 K41 D42 F47 G48 F49F40-Q45 HydrophobicContact CB-CB 4.03Å; F40-Q45 HydrophobicContact CD1-CB 4.47Å; K41-Q45 VanDerWaalsContact CB-OE1 3.22Å; D42-Q45 PolarHBondContact OD1-N 2.82Å; Q45-F47 VanDerWaalsContact C-N 3.34Å; Q45-F47 PolarHBondContact O-N 2.89Å; Q45-G48 PolarHBondContact O-N 3.03Å; Q45-F49 PolarHBondContact O-N 2.73Å
46A98.8Very high98.7Very high0 Ų059.1 Ų59.10%030%0.299CS..Hα-helixtrans-57.9-46.6178.600000111.7F40 D42 F43 F49 M50 Y70 V73F40-A46 HydrophobicContact CB-CB 4.23Å; F40-A46 HydrophobicContact CD2-CB 3.67Å; F40-A46 HydrophobicContact CE2-CB 4.41Å; F40-A46 HydrophobicContact CG-CB 4.15Å; D42-A46 PolarHBondContact O-N 3.01Å; D42-A46 VanDerWaalsContact O-N 3.15Å; F43-A46 PolarHBondContact O-N 2.78Å; A46-F49 WeakPolarHBondContact O-CB 3.31Å; A46-F49 PolarHBondContact O-N 3.26Å; A46-M50 VanDerWaalsContact O-CG 3.27Å; A46-M50 WeakPolarHBondContact O-CG 3.43Å; A46-M50 PolarHBondContact O-N 3.27Å; A46-Y70 WeakPolarHBondContact CB-O 3.4Å; A46-V73 HydrophobicContact CB-CG2 3.97Å
47F98.8Very high98.7Very high104 Ų10458 Ų5846%0.45629%0.294SS..Hα-helixtrans-73.7-30.5-178.5-157.7-100.7000113F43 N44 Q45 M50 S51F43-F47 HydrophobicContact CE1-CB 4.27Å; F43-F47 HydrophobicContact CE1-CG 4.48Å; F43-F47 HydrophobicContact CE2-CD2 4.36Å; F43-F47 HydrophobicContact CZ-CB 4.21Å; F43-F47 AromaticContact CZ-CD2 3.95Å; F43-F47 HydrophobicContact CZ-CD2 3.95Å; F43-F47 HydrophobicContact CZ-CG 4.2Å; F43-F47 WeakPolarHBondContact O-CB 3.46Å; F43-F47 PolarHBondContact O-N 2.97Å; N44-F47 PolarHBondContact O-N 2.96Å; Q45-F47 VanDerWaalsContact C-N 3.34Å; Q45-F47 PolarHBondContact O-N 2.89Å; F47-M50 HydrophobicContact CD2-SD 4.19Å; F47-M50 PolarHBondContact O-N 2.66Å; F47-S51 WeakPolarHBondContact O-CB 3.29Å; F47-S51 PolarHBondContact O-N 2.85Å; F47-S51 PolarHBondContact O-OG 2.84Å
48G98.7Very high98.7Very high28 Ų2861 Ų6129%0.28931%0.308SS..Hα-helixtrans-63.4-43.6170.100000112.1N44 Q45 S51 R52N44-G48 PolarHBondContact O-N 2.8Å; Q45-G48 PolarHBondContact O-N 3.03Å; G48-S51 PolarHBondContact O-N 3.5Å; G48-R52 PolarHBondContact O-N 3.41Å
49F98.8Very high98.6Very high0 Ų068.6 Ų68.60%034%0.341CS..Hα-helixtrans-58.9-51.2170.4156.2-100.6000111.7F38 F40 Q45 A46 S51 R52 V53 V73 I75 I96 A99F38-F49 HydrophobicContact CD1-CZ 4.36Å; F38-F49 HydrophobicContact CD2-CZ 4.11Å; F38-F49 HydrophobicContact CE2-CZ 4.37Å; F38-F49 HydrophobicContact CG-CZ 4.12Å; F40-F49 HydrophobicContact CE1-CB 3.88Å; F40-F49 HydrophobicContact CE1-CD1 4.34Å; F40-F49 HydrophobicContact CE1-CD2 4.32Å; F40-F49 AromaticContact CE1-CG 3.94Å; F40-F49 HydrophobicContact CE1-CG 3.94Å; F40-F49 HydrophobicContact CE2-CB 4.34Å; F40-F49 AromaticContact CE2-CD1 3.52Å; F40-F49 HydrophobicContact CE2-CD1 3.52Å; F40-F49 AromaticContact CE2-CE1 3.9Å; F40-F49 HydrophobicContact CE2-CE1 3.9Å; F40-F49 AromaticContact CE2-CG 3.98Å; F40-F49 HydrophobicContact CE2-CG 3.98Å; F40-F49 HydrophobicContact CZ-CB 3.69Å; F40-F49 AromaticContact CZ-CD1 3.32Å; F40-F49 HydrophobicContact CZ-CD1 3.32Å; F40-F49 AromaticContact CZ-CD2 3.78Å; F40-F49 HydrophobicContact CZ-CD2 3.78Å; F40-F49 AromaticContact CZ-CE1 3.75Å; F40-F49 HydrophobicContact CZ-CE1 3.75Å; F40-F49 HydrophobicContact CZ-CE2 4.16Å; F40-F49 AromaticContact CZ-CG 3.3Å; F40-F49 HydrophobicContact CZ-CG 3.3Å; F40-F49 HydrophobicContact CZ-CZ 4.12Å; Q45-F49 PolarHBondContact O-N 2.73Å; A46-F49 WeakPolarHBondContact O-CB 3.31Å; A46-F49 PolarHBondContact O-N 3.26Å; F49-S51 VanDerWaalsContact C-N 3.26Å; F49-S51 PolarHBondContact O-N 3.48Å; F49-R52 WeakPolarHBondContact O-CB 3.25Å; F49-R52 PolarHBondContact O-N 3.47Å; F49-R52 VanDerWaalsContact O-N 3.11Å; F49-V53 HydrophobicContact CD2-CG2 4.15Å; F49-V53 HydrophobicContact CE2-CG2 3.79Å; F49-V53 HydrophobicContact CZ-CG2 4.02Å; F49-V53 WeakPolarHBondContact O-CG2 3.49Å; F49-V53 PolarHBondContact O-N 3.32Å; F49-V53 VanDerWaalsContact O-N 3.09Å; F49-V73 HydrophobicContact CD1-CG2 4.25Å; F49-V73 HydrophobicContact CE1-CB 4.11Å; F49-V73 HydrophobicContact CE1-CG1 4.02Å; F49-V73 HydrophobicContact CE1-CG2 4.3Å; F49-I75 HydrophobicContact CE1-CD1 4Å; F49-I75 HydrophobicContact CZ-CD1 3.85Å; F49-I96 HydrophobicContact CE2-CG2 3.87Å; F49-I96 WeakPolarHBondContact CE2-O 3.47Å; F49-I96 HydrophobicContact CZ-CG2 3.65Å; F49-A99 HydrophobicContact CD2-CB 4.08Å; F49-A99 HydrophobicContact CE2-CB 4.25Å
50M98.9Very high98.6Very high13 Ų1365 Ų656%0.06432%0.323CS..Hα-helixtrans-56.9-41.4178.5-72.2172.97500111.6A46 F47 R52 V53 A54 W66 N68 V73A46-M50 VanDerWaalsContact O-CG 3.27Å; A46-M50 WeakPolarHBondContact O-CG 3.43Å; A46-M50 PolarHBondContact O-N 3.27Å; F47-M50 HydrophobicContact CD2-SD 4.19Å; F47-M50 PolarHBondContact O-N 2.66Å; M50-R52 VanDerWaalsContact C-N 3.35Å; M50-R52 PolarHBondContact O-N 3.37Å; M50-V53 PolarHBondContact O-N 2.87Å; M50-A54 WeakPolarHBondContact O-CB 3.36Å; M50-A54 PolarHBondContact O-N 3.13Å; M50-W66 HydrophobicContact CB-CH2 3.47Å; M50-W66 VanDerWaalsContact CB-CH2 3.47Å; M50-W66 HydrophobicContact CB-CZ2 4.24Å; M50-W66 HydrophobicContact CB-CZ3 3.63Å; M50-W66 HydrophobicContact CE-CD2 3.72Å; M50-W66 VanDerWaalsContact CE-CE2 3.44Å; M50-W66 HydrophobicContact CE-CE3 4Å; M50-W66 HydrophobicContact CE-CG 4.41Å; M50-W66 HydrophobicContact CE-CH2 3.85Å; M50-W66 HydrophobicContact CE-CZ2 3.51Å; M50-W66 HydrophobicContact CE-CZ3 4.07Å; M50-W66 HydrophobicContact CG-CE3 4.05Å; M50-W66 HydrophobicContact CG-CH2 3.86Å; M50-W66 HydrophobicContact CG-CZ2 4.49Å; M50-W66 HydrophobicContact CG-CZ3 3.6Å; M50-W66 WeakPolarHBondContact O-CH2 3.24Å; M50-N68 HydrophobicContact CE-CB 3.85Å; M50-N68 HydrophobicContact SD-CB 3.74Å; M50-V73 HydrophobicContact CG-CG1 4.04Å; M50-V73 HydrophobicContact CG-CG2 4Å; M50-V73 HydrophobicContact SD-CG1 4.22Å; M50-V73 HydrophobicContact SD-CG2 3.85Å
51S98.8Very high98.5Very high50 Ų5069.1 Ų69.135%0.3535%0.346SS..Hα-helixtrans-61.9-39.8178.6-61.30000112.4F47 G48 F49 A54 L55F47-S51 WeakPolarHBondContact O-CB 3.29Å; F47-S51 PolarHBondContact O-N 2.85Å; F47-S51 PolarHBondContact O-OG 2.84Å; G48-S51 PolarHBondContact O-N 3.5Å; F49-S51 VanDerWaalsContact C-N 3.26Å; F49-S51 PolarHBondContact O-N 3.48Å; S51-A54 PolarHBondContact O-N 2.73Å; S51-L55 WeakPolarHBondContact O-CG 3.32Å; S51-L55 PolarHBondContact O-N 3.41Å
52R98.8Very high98.5Very high71 Ų7162.1 Ų62.127%0.26832%0.315SS..Hα-helixtrans-64.2-43.8173.9-67.3-174.7-66.2-98.914.8111.7G48 F49 M50 A54 L55 Q56 A99 M102G48-R52 PolarHBondContact O-N 3.41Å; F49-R52 WeakPolarHBondContact O-CB 3.25Å; F49-R52 PolarHBondContact O-N 3.47Å; F49-R52 VanDerWaalsContact O-N 3.11Å; M50-R52 VanDerWaalsContact C-N 3.35Å; M50-R52 PolarHBondContact O-N 3.37Å; R52-A54 VanDerWaalsContact C-N 3.35Å; R52-L55 PolarHBondContact O-N 2.73Å; R52-Q56 PolarHBondContact O-N 3.12Å; R52-A99 HydrophobicContact CB-CB 4.42Å; R52-A99 PolarHBondContact NE-O 3.22Å; R52-A99 PolarHBondContact NH2-O 3.08Å; R52-M102 PolarHBondContact NH2-OXT 3.21Å
53V98.8Very high98.5Very high0 Ų064.5 Ų64.50%033%0.325CS..Hα-helixtrans-62.1-42.7176.8176.80000111.1F49 M50 L55 Q56 A57 P64 W66 I96 A99F49-V53 HydrophobicContact CD2-CG2 4.15Å; F49-V53 HydrophobicContact CE2-CG2 3.79Å; F49-V53 HydrophobicContact CZ-CG2 4.02Å; F49-V53 WeakPolarHBondContact O-CG2 3.49Å; F49-V53 PolarHBondContact O-N 3.32Å; F49-V53 VanDerWaalsContact O-N 3.09Å; M50-V53 PolarHBondContact O-N 2.87Å; V53-L55 PolarHBondContact O-N 2.93Å; V53-Q56 PolarHBondContact O-N 3.1Å; V53-A57 WeakPolarHBondContact O-CB 3.23Å; V53-A57 PolarHBondContact O-N 3.05Å; V53-P64 HydrophobicContact CG1-CG 4.22Å; V53-W66 HydrophobicContact CB-CZ3 4.09Å; V53-W66 HydrophobicContact CG1-CZ3 4.04Å; V53-I96 HydrophobicContact CB-CG1 4.43Å; V53-I96 HydrophobicContact CG1-CD1 4.02Å; V53-I96 HydrophobicContact CG1-CG1 3.72Å; V53-I96 HydrophobicContact CG2-CB 4.48Å; V53-I96 HydrophobicContact CG2-CG1 3.8Å; V53-A99 HydrophobicContact CG2-CB 4.32Å
54A98.8Very high98.5Very high41 Ų4161 Ų6134%0.33931%0.312SS..Hα-helixtrans-60.7-43.3178.100000112.4M50 S51 R52 Q56 A57 E58M50-A54 WeakPolarHBondContact O-CB 3.36Å; M50-A54 PolarHBondContact O-N 3.13Å; S51-A54 PolarHBondContact O-N 2.73Å; R52-A54 VanDerWaalsContact C-N 3.35Å; A54-Q56 VanDerWaalsContact C-N 3.33Å; A54-Q56 PolarHBondContact O-N 3Å; A54-A57 PolarHBondContact O-N 3.32Å; A54-E58 PolarHBondContact O-N 2.87Å
55L98.7Very high98.5Very high132 Ų13258.1 Ų58.169%0.69129%0.294SS*.Hα-helixtrans-63.3-39.2177.2-68.5171.4000112.4S51 R52 V53 K59S51-L55 WeakPolarHBondContact O-CG 3.32Å; S51-L55 PolarHBondContact O-N 3.41Å; R52-L55 PolarHBondContact O-N 2.73Å; V53-L55 PolarHBondContact O-N 2.93Å; L55-K59 PolarHBondContact O-N 3.38Å
56Q98.6Very high98.5Very high42 Ų4258.5 Ų58.520%0.19629%0.292CS..Hα-helixtrans-71.1-39.6176.2-177.964.121.200111.9R52 V53 A54 E58 K59 M60 L92 F95R52-Q56 PolarHBondContact O-N 3.12Å; V53-Q56 PolarHBondContact O-N 3.1Å; A54-Q56 VanDerWaalsContact C-N 3.33Å; A54-Q56 PolarHBondContact O-N 3Å; Q56-E58 VanDerWaalsContact C-N 3.34Å; Q56-E58 PolarHBondContact O-N 3.45Å; Q56-K59 PolarHBondContact O-N 3Å; Q56-M60 HydrophobicContact CG-CG 4.36Å; Q56-M60 HydrophobicContact CG-SD 3.77Å; Q56-M60 PolarHBondContact NE2-SD 2.91Å; Q56-M60 WeakPolarHBondContact O-CB 3.48Å; Q56-M60 WeakPolarHBondContact O-CG 3.25Å; Q56-M60 PolarHBondContact O-N 3.07Å; Q56-L92 HydrophobicContact CG-CD1 4.3Å; Q56-F95 HydrophobicContact CB-CD1 3.61Å; Q56-F95 HydrophobicContact CB-CD2 4.31Å; Q56-F95 HydrophobicContact CB-CE1 3.34Å; Q56-F95 HydrophobicContact CB-CE2 4.07Å; Q56-F95 HydrophobicContact CB-CG 4.1Å; Q56-F95 HydrophobicContact CB-CZ 3.59Å; Q56-F95 HydrophobicContact CG-CB 4.24Å; Q56-F95 HydrophobicContact CG-CD1 3.6Å; Q56-F95 HydrophobicContact CG-CD2 3.85Å; Q56-F95 HydrophobicContact CG-CE1 3.85Å; Q56-F95 HydrophobicContact CG-CE2 4.06Å; Q56-F95 HydrophobicContact CG-CG 3.6Å; Q56-F95 HydrophobicContact CG-CZ 4.06Å
57A98.6Very high98.5Very high1 Ų164.3 Ų64.31%0.00832%0.317CS..Hα-helixtrans-57.5-46.6176.100000111.5V53 A54 K59 M60 D61 H62V53-A57 WeakPolarHBondContact O-CB 3.23Å; V53-A57 PolarHBondContact O-N 3.05Å; A54-A57 PolarHBondContact O-N 3.32Å; A57-K59 PolarHBondContact O-N 3.29Å; A57-M60 CarbonylContact O-C 3.57Å; A57-M60 PolarHBondContact O-N 2.84Å; A57-M60 VanDerWaalsContact O-N 3.16Å; A57-D61 PolarHBondContact O-N 2.76Å; A57-H62 VanDerWaalsContact CA-O 3.28Å; A57-H62 WeakPolarHBondContact CA-O 3.45Å; A57-H62 VanDerWaalsContact CB-O 3.26Å; A57-H62 WeakPolarHBondContact CB-O 3.39Å; A57-H62 PolarHBondContact O-N 3.4Å; A57-H62 VanDerWaalsContact O-N 3.14Å
58E98.4Very high98.5Very high133 Ų13361.3 Ų61.362%0.62131%0.306SS*.Hα-helixtrans-60.2-44.1174.7-75.9-60.7127.100112.4A54 Q56 M60 D61 H63A54-E58 PolarHBondContact O-N 2.87Å; Q56-E58 VanDerWaalsContact C-N 3.34Å; Q56-E58 PolarHBondContact O-N 3.45Å; E58-M60 PolarHBondContact O-N 3.4Å; E58-D61 PolarHBondContact O-N 2.91Å; E58-H63 IonicContact OE1-CD2 3.68Å; E58-H63 IonicContact OE1-CE1 3.79Å; E58-H63 IonicContact OE1-NE2 2.72Å; E58-H63 PolarHBondContact OE1-NE2 2.81Å
59K98.1Very high98.5Very high170 Ų17063.9 Ų63.974%0.73932%0.316SS*.Hα-helixtrans-62.5-32.7177-176.9179.5176.8-176.50112.5L55 Q56 A57L55-K59 PolarHBondContact O-N 3.38Å; Q56-K59 PolarHBondContact O-N 3Å; A57-K59 PolarHBondContact O-N 3.29Å
60M97.1Very high98.5Very high35 Ų3570.5 Ų70.517%0.17234%0.342CS..Hα-helixtrans-87.1-13.9-179.3-71.4177.656.500113.5Q56 A57 E58 H62 T91 L92Q56-M60 HydrophobicContact CG-CG 4.36Å; Q56-M60 HydrophobicContact CG-SD 3.77Å; Q56-M60 PolarHBondContact NE2-SD 2.91Å; Q56-M60 WeakPolarHBondContact O-CB 3.48Å; Q56-M60 WeakPolarHBondContact O-CG 3.25Å; Q56-M60 PolarHBondContact O-N 3.07Å; A57-M60 CarbonylContact O-C 3.57Å; A57-M60 PolarHBondContact O-N 2.84Å; A57-M60 VanDerWaalsContact O-N 3.16Å; E58-M60 PolarHBondContact O-N 3.4Å; M60-H62 HydrophobicContact CB-CB 4.13Å; M60-H62 PolarHBondContact O-N 3.14Å; M60-T91 HydrophobicContact CE-CG2 3.74Å; M60-T91 HydrophobicContact SD-CG2 4.23Å; M60-L92 HydrophobicContact CE-CB 3.87Å; M60-L92 HydrophobicContact SD-CB 4.34Å; M60-L92 HydrophobicContact SD-CD1 4.11Å
61D97.1Very high98.5Very high112 Ų11271.5 Ų71.560%0.59935%0.348SS*.THydrogen-bonded Turntrans48.747.7-165.4-167.935.5000111A57 E58 R88A57-D61 PolarHBondContact O-N 2.76Å; E58-D61 PolarHBondContact O-N 2.91Å; D61-R88 PolarHBondContact O-NH1 3.14Å; D61-R88 VanDerWaalsContact O-NH1 3.14Å
62H98.1Very high98.5Very high12 Ų1273.6 Ų73.66%0.05635%0.35CS..  trans-150.5113.6-179-169.366000109.9A57 M60 T79 R88 D89 L92A57-H62 VanDerWaalsContact CA-O 3.28Å; A57-H62 WeakPolarHBondContact CA-O 3.45Å; A57-H62 VanDerWaalsContact CB-O 3.26Å; A57-H62 WeakPolarHBondContact CB-O 3.39Å; A57-H62 PolarHBondContact O-N 3.4Å; A57-H62 VanDerWaalsContact O-N 3.14Å; M60-H62 HydrophobicContact CB-CB 4.13Å; M60-H62 PolarHBondContact O-N 3.14Å; H62-T79 PolarHBondContact CE1-OG1 3.24Å; H62-T79 VanDerWaalsContact CE1-OG1 3.27Å; H62-R88 HydrophobicContact CB-CB 4.35Å; H62-D89 IonicContact CD2-OD1 2.69Å; H62-D89 IonicContact CE1-OD1 3.87Å; H62-D89 PolarHBondContact CE1-OD1 3.17Å; H62-D89 VanDerWaalsContact CE1-OD1 3.26Å; H62-D89 IonicContact NE2-OD1 2.76Å; H62-D89 PolarHBondContact NE2-OD1 3.41Å; H62-L92 WeakPolarHBondContact O-CD2 3.47Å
63H98.7Very high98.5Very high92 Ų9270.2 Ų70.243%0.42634%0.338SS..  trans-109.6142.2-168.2-53.884.1000112.2E58E58-H63 IonicContact OE1-CD2 3.68Å; E58-H63 IonicContact OE1-CE1 3.79Å; E58-H63 IonicContact OE1-NE2 2.72Å; E58-H63 PolarHBondContact OE1-NE2 2.81Å
64P98.7Very high98.5Very high22 Ų2273 Ų7314%0.14335%0.351CS..  trans-75.2151.9172.931.7-33.7000111.7V53 W66 I75 L77V53-P64 HydrophobicContact CG1-CG 4.22Å; P64-W66 HydrophobicContact CG-CD2 4.32Å; P64-W66 HydrophobicContact CG-CE3 4.14Å; P64-W66 HydrophobicContact CG-CZ3 4.42Å; P64-I75 HydrophobicContact CB-CG2 3.85Å; P64-L77 HydrophobicContact CB-CD2 3.63Å
65E98.8Very high98.5Very high73 Ų7371.1 Ų71.134%0.34134%0.335SS..EExtended strand (participates in β ladder)trans-87.8127.4155.1-67.4174.4-162.500107.6R31 I75 T76 H80R31-E65 IonicContact CZ-OE1 3.47Å; R31-E65 IonicContact CZ-OE2 2.68Å; R31-E65 IonicContact NH1-OE1 3.26Å; R31-E65 PolarHBondContact NH1-OE1 2.93Å; R31-E65 IonicContact NH1-OE2 3.54Å; R31-E65 PolarHBondContact NH1-OE2 2.83Å; R31-E65 IonicContact NH2-OE1 2.73Å; R31-E65 PolarHBondContact NH2-OE1 3.17Å; R31-E65 IonicContact NH2-OE2 3.3Å; E65-I75 WeakPolarHBondContact O-CA 3.36Å; E65-T76 PolarHBondContact N-O 2.87Å; E65-T76 PolarHBondContact O-N 3.44Å; E65-H80 IonicContact OE1-CE1 3.52Å; E65-H80 PolarHBondContact OE1-CE1 3.37Å; E65-H80 IonicContact OE1-NE2 3.97Å
66W98.8Very high98.5Very high97 Ų9766 Ų6637%0.36731%0.309SS..EExtended strand (participates in β ladder)trans-145.3159.218064.55.8000114.5M50 V53 P64 V73 Q74 I75M50-W66 HydrophobicContact CB-CH2 3.47Å; M50-W66 VanDerWaalsContact CB-CH2 3.47Å; M50-W66 HydrophobicContact CB-CZ2 4.24Å; M50-W66 HydrophobicContact CB-CZ3 3.63Å; M50-W66 HydrophobicContact CE-CD2 3.72Å; M50-W66 VanDerWaalsContact CE-CE2 3.44Å; M50-W66 HydrophobicContact CE-CE3 4Å; M50-W66 HydrophobicContact CE-CG 4.41Å; M50-W66 HydrophobicContact CE-CH2 3.85Å; M50-W66 HydrophobicContact CE-CZ2 3.51Å; M50-W66 HydrophobicContact CE-CZ3 4.07Å; M50-W66 HydrophobicContact CG-CE3 4.05Å; M50-W66 HydrophobicContact CG-CH2 3.86Å; M50-W66 HydrophobicContact CG-CZ2 4.49Å; M50-W66 HydrophobicContact CG-CZ3 3.6Å; M50-W66 WeakPolarHBondContact O-CH2 3.24Å; V53-W66 HydrophobicContact CB-CZ3 4.09Å; V53-W66 HydrophobicContact CG1-CZ3 4.04Å; P64-W66 HydrophobicContact CG-CD2 4.32Å; P64-W66 HydrophobicContact CG-CE3 4.14Å; P64-W66 HydrophobicContact CG-CZ3 4.42Å; W66-V73 HydrophobicContact CE3-CG1 4.19Å; W66-Q74 CarbonylContact C-O 3.51Å; W66-Q74 WeakPolarHBondContact CA-O 3.41Å; W66-Q74 VanDerWaalsContact CB-O 3.23Å; W66-Q74 WeakPolarHBondContact CB-O 3.46Å; W66-I75 HydrophobicContact CB-CG1 4.11Å; W66-I75 HydrophobicContact CE3-CD1 4.31Å; W66-I75 HydrophobicContact CE3-CG1 4.45Å
67F98.9Very high98.5Very high122 Ų12264.1 Ų64.154%0.53530%0.3SS..EExtended strand (participates in β ladder)trans-131.7131173.1176.9-105.4000108.8V69 Q74F67-V69 HydrophobicContact CD1-CG2 4.24Å; F67-V69 HydrophobicContact CE1-CB 4.41Å; F67-V69 HydrophobicContact CE1-CG2 3.31Å; F67-V69 HydrophobicContact CE2-CG2 4.17Å; F67-V69 HydrophobicContact CZ-CG2 3.27Å; F67-Q74 HydrophobicContact CB-CB 4.34Å; F67-Q74 PolarHBondContact N-O 3.15Å; F67-Q74 PolarHBondContact O-N 3.48Å
68N98.9Very high98.5Very high41 Ų4164.5 Ų64.522%0.21930%0.303CS..EExtended strand (participates in β ladder)trans-124.9131.7178.8168.8-117000111.1F43 M50 Y70 K72 V73F43-N68 WeakPolarHBondContact CE2-OD1 3.46Å; M50-N68 HydrophobicContact CE-CB 3.85Å; M50-N68 HydrophobicContact SD-CB 3.74Å; N68-Y70 PolarHBondContact ND2-O 3.25Å; N68-K72 VanDerWaalsContact CA-O 3.32Å; N68-K72 WeakPolarHBondContact CA-O 3.45Å; N68-K72 PolarHBondContact ND2-O 2.69Å; N68-V73 HydrophobicContact CB-CG2 4.42Å
69V98.8Very high98.5Very high83 Ų8358.3 Ų58.350%0.50327%0.274SS..EExtended strand (participates in β ladder)trans-133.8110.3168.9176.20000108F67 N71 K72F67-V69 HydrophobicContact CD1-CG2 4.24Å; F67-V69 HydrophobicContact CE1-CB 4.41Å; F67-V69 HydrophobicContact CE1-CG2 3.31Å; F67-V69 HydrophobicContact CE2-CG2 4.17Å; F67-V69 HydrophobicContact CZ-CG2 3.27Å; V69-N71 PolarHBondContact O-N 3.19Å; V69-K72 PolarHBondContact N-O 2.94Å; V69-K72 PolarHBondContact O-N 2.96Å
70Y98.6Very high98.4Very high138 Ų13856.7 Ų56.754%0.54127%0.269SS..THydrogen-bonded Turntrans51.7-111.3-178.1-170.7-115.8000111.4F43 A46 N68F43-Y70 HydrophobicContact CB-CD2 3.67Å; F43-Y70 HydrophobicContact CB-CE2 3.88Å; F43-Y70 HydrophobicContact CB-CG 4.47Å; F43-Y70 WeakPolarHBondContact CD2-O 3.29Å; A46-Y70 WeakPolarHBondContact CB-O 3.4Å; N68-Y70 PolarHBondContact ND2-O 3.25Å
71N98.7Very high98.2Very high35 Ų3561 Ų6119%0.18729%0.293CS..THydrogen-bonded Turntrans-90.61.9-17673.2-40000114.3F40 V69F40-N71 PolarHBondContact N-O 3.47Å; F40-N71 WeakPolarHBondContact O-CB 3.4Å; F40-N71 PolarHBondContact O-ND2 2.81Å; V69-N71 PolarHBondContact O-N 3.19Å
72K98.9Very high98.2Very high93 Ų9357.2 Ų57.240%0.40428%0.275SS..EExtended strand (participates in β ladder)trans-105.4131.3179.5-58.3-171.8-178.5-173.20111F38 I39 N68 V69F38-K72 CarbonylContact O-C 3.58Å; F38-K72 WeakPolarHBondContact O-CA 3.38Å; I39-K72 HydrophobicContact CG1-CG 4.42Å; N68-K72 VanDerWaalsContact CA-O 3.32Å; N68-K72 WeakPolarHBondContact CA-O 3.45Å; N68-K72 PolarHBondContact ND2-O 2.69Å; V69-K72 PolarHBondContact N-O 2.94Å; V69-K72 PolarHBondContact O-N 2.96Å
73V98.9Very high98.1Very high0 Ų059.7 Ų59.70%030%0.303CS..EExtended strand (participates in β ladder)trans-126.3113.9174.2-170.80000108.6F38 F40 A46 F49 M50 W66 N68 I75F38-V73 PolarHBondContact N-O 3.04Å; F38-V73 PolarHBondContact O-N 3.04Å; F40-V73 HydrophobicContact CD2-CG2 4.22Å; F40-V73 HydrophobicContact CE2-CB 4.32Å; F40-V73 HydrophobicContact CE2-CG2 3.88Å; A46-V73 HydrophobicContact CB-CG2 3.97Å; F49-V73 HydrophobicContact CD1-CG2 4.25Å; F49-V73 HydrophobicContact CE1-CB 4.11Å; F49-V73 HydrophobicContact CE1-CG1 4.02Å; F49-V73 HydrophobicContact CE1-CG2 4.3Å; M50-V73 HydrophobicContact CG-CG1 4.04Å; M50-V73 HydrophobicContact CG-CG2 4Å; M50-V73 HydrophobicContact SD-CG1 4.22Å; M50-V73 HydrophobicContact SD-CG2 3.85Å; W66-V73 HydrophobicContact CE3-CG1 4.19Å; N68-V73 HydrophobicContact CB-CG2 4.42Å; V73-I75 HydrophobicContact CG1-CD1 4.13Å; V73-I75 HydrophobicContact CG1-CG1 3.89Å
74Q98.9Very high98Very high60 Ų6055.3 Ų55.328%0.2828%0.283SS..EExtended strand (participates in β ladder)trans-98.3124.8177.6-65.8-179.9-14.200108.1Y35 E37 W66 F67Y35-Q74 HydrophobicContact CE2-CB 3.91Å; Y35-Q74 HydrophobicContact CE2-CG 4.45Å; Y35-Q74 VanDerWaalsContact OH-CG 3.32Å; Y35-Q74 WeakPolarHBondContact OH-CG 3.44Å; E37-Q74 HydrophobicContact CB-CG 4.33Å; E37-Q74 HydrophobicContact CG-CG 3.98Å; E37-Q74 WeakPolarHBondContact OE2-CG 3.47Å; E37-Q74 PolarHBondContact OE2-NE2 3.01Å; W66-Q74 CarbonylContact C-O 3.51Å; W66-Q74 WeakPolarHBondContact CA-O 3.41Å; W66-Q74 VanDerWaalsContact CB-O 3.23Å; W66-Q74 WeakPolarHBondContact CB-O 3.46Å; F67-Q74 HydrophobicContact CB-CB 4.34Å; F67-Q74 PolarHBondContact N-O 3.15Å; F67-Q74 PolarHBondContact O-N 3.48Å
75I98.9Very high98Very high0 Ų054.2 Ų54.20%028%0.276CS..EExtended strand (participates in β ladder)trans-124.7130.6-174.9-57.4-178.2000109.6W25 Y35 K36 F38 F49 P64 E65 W66 V73 L77 I96W25-I75 HydrophobicContact CH2-CB 4.23Å; W25-I75 HydrophobicContact CH2-CG2 4Å; W25-I75 HydrophobicContact CZ3-CB 4.48Å; W25-I75 HydrophobicContact CZ3-CG2 4.3Å; Y35-I75 CarbonylContact C-O 3.58Å; Y35-I75 VanDerWaalsContact CA-O 3.23Å; Y35-I75 WeakPolarHBondContact CA-O 3.32Å; Y35-I75 WeakPolarHBondContact CD2-O 3.23Å; K36-I75 PolarHBondContact N-O 2.79Å; K36-I75 PolarHBondContact O-N 3.04Å; F38-I75 HydrophobicContact CD2-CD1 4.09Å; F38-I75 HydrophobicContact CD2-CG1 4.43Å; F38-I75 HydrophobicContact CE2-CD1 4Å; F38-I75 HydrophobicContact CE2-CG1 4.5Å; F49-I75 HydrophobicContact CE1-CD1 4Å; F49-I75 HydrophobicContact CZ-CD1 3.85Å; P64-I75 HydrophobicContact CB-CG2 3.85Å; E65-I75 WeakPolarHBondContact O-CA 3.36Å; W66-I75 HydrophobicContact CB-CG1 4.11Å; W66-I75 HydrophobicContact CE3-CD1 4.31Å; W66-I75 HydrophobicContact CE3-CG1 4.45Å; V73-I75 HydrophobicContact CG1-CD1 4.13Å; V73-I75 HydrophobicContact CG1-CG1 3.89Å; I75-L77 HydrophobicContact CG2-CD2 3.93Å; I75-L77 HydrophobicContact CG2-CG 4.12Å; I75-I96 HydrophobicContact CD1-CD1 4.18Å; I75-I96 HydrophobicContact CD1-CG2 3.88Å; I75-I96 HydrophobicContact CG2-CD1 4.16Å
76T98.9Very high98Very high26 Ų2650.8 Ų50.816%0.1626%0.26CS..EExtended strand (participates in β ladder)trans-115.9133.9168.2-63.50000109.6T28 A33 I34 Y35 E65T28-T76 HydrophobicContact CG2-CG2 4.34Å; A33-T76 HydrophobicContact CB-CG2 3.82Å; I34-T76 CarbonylContact O-C 3.24Å; I34-T76 VanDerWaalsContact O-CA 3.25Å; I34-T76 WeakPolarHBondContact O-CA 3.11Å; Y35-T76 WeakPolarHBondContact CD2-OG1 3.5Å; E65-T76 PolarHBondContact N-O 2.87Å; E65-T76 PolarHBondContact O-N 3.44Å
77L98.9Very high97.9Very high1 Ų150.6 Ų50.61%0.00526%0.263CS..EExtended strand (participates in β ladder)trans-122.1130.9177-58.1178.6000110.7W25 A33 I34 P64 I75 L85 D89 L92 A93 I96W25-L77 HydrophobicContact CH2-CD1 3.86Å; W25-L77 HydrophobicContact CH2-CG 4.27Å; W25-L77 HydrophobicContact CZ3-CD1 4.01Å; W25-L77 HydrophobicContact CZ3-CG 4.14Å; A33-L77 VanDerWaalsContact CA-O 3.25Å; A33-L77 WeakPolarHBondContact CA-O 3.26Å; A33-L77 VanDerWaalsContact CB-O 3.29Å; A33-L77 WeakPolarHBondContact CB-O 3.28Å; I34-L77 HydrophobicContact CD1-CB 4.42Å; I34-L77 HydrophobicContact CD1-CD1 4.35Å; I34-L77 HydrophobicContact CG1-CB 3.89Å; I34-L77 PolarHBondContact N-O 3.02Å; I34-L77 PolarHBondContact O-N 3.31Å; P64-L77 HydrophobicContact CB-CD2 3.63Å; I75-L77 HydrophobicContact CG2-CD2 3.93Å; I75-L77 HydrophobicContact CG2-CG 4.12Å; L77-L85 WeakPolarHBondContact O-CD2 3.46Å; L77-D89 HydrophobicContact CB-CB 4.08Å; L77-D89 WeakPolarHBondContact CD1-O 3.2Å; L77-L92 HydrophobicContact CD1-CB 4.38Å; L77-L92 HydrophobicContact CD1-CG 4.49Å; L77-L92 HydrophobicContact CD2-CD2 3.82Å; L77-L92 HydrophobicContact CD2-CG 4.4Å; L77-A93 HydrophobicContact CD1-CB 3.77Å; L77-I96 HydrophobicContact CD1-CD1 4.12Å; L77-I96 HydrophobicContact CD2-CD1 4.34Å
78S98.5Very high97.9Very high10 Ų1048.5 Ų48.57%0.0725%0.252CS..  trans-159.6149.9172.5-170.50000108D32 D89D32-S78 PolarHBondContact O-OG 3.48Å; S78-D89 VanDerWaalsContact CA-OD1 3.27Å; S78-D89 WeakPolarHBondContact CA-OD1 3.5Å; S78-D89 PolarHBondContact N-OD1 2.68Å
79T98.4Very high97.9Very high2 Ų246.5 Ų46.51%0.01224%0.241CC..BIsolated β-bridgetrans-96.6110.5179-560000111.1I5 H62 D81 C82 G83 G84 S86 D89I5-T79 HydrophobicContact CG2-CG2 3.88Å; H62-T79 PolarHBondContact CE1-OG1 3.24Å; H62-T79 VanDerWaalsContact CE1-OG1 3.27Å; T79-D81 VanDerWaalsContact C-N 3.34Å; T79-D81 HydrophobicContact CG2-CB 4.36Å; T79-D81 PolarHBondContact O-N 2.82Å; T79-C82 PolarHBondContact O-N 2.83Å; T79-G83 PolarHBondContact O-N 3.19Å; T79-G84 WeakPolarHBondContact CA-O 3.37Å; T79-G84 WeakPolarHBondContact CB-O 3.5Å; T79-G84 PolarHBondContact N-O 3.3Å; T79-G84 PolarHBondContact O-N 2.84Å; T79-G84 VanDerWaalsContact O-N 3.17Å; T79-S86 WeakPolarHBondContact OG1-CB 3.44Å; T79-S86 PolarHBondContact OG1-OG 3.48Å; T79-D89 PolarHBondContact N-OD2 3.24Å; T79-D89 VanDerWaalsContact N-OD2 3.16Å; T79-D89 PolarHBondContact OG1-OD2 3.3Å
80H94.8Very high97.9Very high137 Ų13743 Ų4363%0.63422%0.22SC*.G310 helixtrans-59.2-41.1-178.6-70.5-71.1000113.3E65 C82 G83E65-H80 IonicContact OE1-CE1 3.52Å; E65-H80 PolarHBondContact OE1-CE1 3.37Å; E65-H80 IonicContact OE1-NE2 3.97Å; H80-C82 PolarHBondContact O-N 3.44Å; H80-G83 PolarHBondContact O-N 3.41Å; H80-G83 VanDerWaalsContact O-N 3.08Å
81D93.9Very high97.9Very high125 Ų12539.5 Ų39.567%0.66821%0.213SC*.G310 helixtrans-60.2-29.8-175.7-70-5.5000113.9I5 T79I5-D81 HydrophobicContact CD1-CB 4.13Å; I5-D81 WeakPolarHBondContact CD1-OD2 3.48Å; T79-D81 VanDerWaalsContact C-N 3.34Å; T79-D81 HydrophobicContact CG2-CB 4.36Å; T79-D81 PolarHBondContact O-N 2.82Å
82C96Very high97.9Very high33 Ų3337.8 Ų37.822%0.22320%0.204CC..G310 helixtrans-112.43.2176.265.70000113.6I5 T7 T79 H80 G84I5-C82 HydrophobicContact CG2-CB 4.4Å; I5-C82 WeakPolarHBondContact O-CB 3.34Å; T7-C82 HydrophobicContact CG2-CB 4.1Å; T7-C82 WeakPolarHBondContact CG2-O 3.36Å; T79-C82 PolarHBondContact O-N 2.83Å; H80-C82 PolarHBondContact O-N 3.44Å; C82-G84 VanDerWaalsContact C-N 3.32Å; C82-G84 PolarHBondContact O-N 3.25Å
83G96.3Very high97.8Very high63 Ų6333.4 Ų33.465%0.64918%0.184SC*.THydrogen-bonded Turntrans65.927.1176.800000115T79 H80T79-G83 PolarHBondContact O-N 3.19Å; H80-G83 PolarHBondContact O-N 3.41Å; H80-G83 VanDerWaalsContact O-N 3.08Å
84G97.6Very high97.8Very high0 Ų036.6 Ų36.60%020%0.204CC..BIsolated β-bridgetrans-178.2-172-175.300000114.2D32 T79 C82 S86D32-G84 CarbonylContact O-C 3.58Å; D32-G84 WeakPolarHBondContact O-CA 3.46Å; D32-G84 WeakPolarHBondContact OD2-CA 3.32Å; T79-G84 WeakPolarHBondContact CA-O 3.37Å; T79-G84 WeakPolarHBondContact CB-O 3.5Å; T79-G84 PolarHBondContact N-O 3.3Å; T79-G84 PolarHBondContact O-N 2.84Å; T79-G84 VanDerWaalsContact O-N 3.17Å; C82-G84 VanDerWaalsContact C-N 3.32Å; C82-G84 PolarHBondContact O-N 3.25Å; G84-S86 PolarHBondContact O-N 3.45Å
85L98Very high97.8Very high0 Ų035.9 Ų35.90%020%0.2CC..  trans-67.9129.9179.8-74.1175000110.9T7 L8 L17 D32 I34 L77 D89T7-L85 CarbonylContact C-O 3.52Å; T7-L85 WeakPolarHBondContact CA-O 3.49Å; L8-L85 HydrophobicContact CD1-CB 4.13Å; L8-L85 HydrophobicContact CG-CB 4.49Å; L8-L85 PolarHBondContact N-O 3.43Å; L17-L85 HydrophobicContact CD2-CD1 4.37Å; D32-L85 PolarHBondContact O-N 3.4Å; D32-L85 WeakPolarHBondContact OD1-CD1 3.3Å; D32-L85 WeakPolarHBondContact OD1-CG 3.49Å; D32-L85 PolarHBondContact OD2-N 3.16Å; I34-L85 HydrophobicContact CB-CD2 4.37Å; I34-L85 HydrophobicContact CD1-CD2 4.5Å; I34-L85 HydrophobicContact CG1-CD2 3.99Å; I34-L85 HydrophobicContact CG2-CD1 3.73Å; I34-L85 HydrophobicContact CG2-CD2 3.98Å; L77-L85 WeakPolarHBondContact O-CD2 3.46Å; L85-D89 WeakPolarHBondContact CA-OD2 3.39Å; L85-D89 HydrophobicContact CD2-CB 3.97Å
86S98.3Very high97.8Very high1 Ų135.9 Ų35.91%0.00720%0.2CC..  trans-128.3175.7174.285.70000111.7Q6 T79 G84 R88 D89 I90Q6-S86 VanDerWaalsContact O-CB 3.3Å; Q6-S86 WeakPolarHBondContact O-CB 3.27Å; T79-S86 WeakPolarHBondContact OG1-CB 3.44Å; T79-S86 PolarHBondContact OG1-OG 3.48Å; G84-S86 PolarHBondContact O-N 3.45Å; S86-R88 PolarHBondContact O-N 3.22Å; S86-R88 VanDerWaalsContact O-N 3.13Å; S86-R88 WeakPolarHBondContact OG-CB 3.35Å; S86-R88 PolarHBondContact OG-N 3.21Å; S86-R88 VanDerWaalsContact OG-N 3.1Å; S86-D89 PolarHBondContact N-OD2 3.49Å; S86-D89 WeakPolarHBondContact O-CB 3.49Å; S86-D89 PolarHBondContact O-N 3.22Å; S86-D89 VanDerWaalsContact O-N 3.08Å; S86-I90 PolarHBondContact O-N 3.2Å
87Q97.7Very high97.8Very high92 Ų9236 Ų3643%0.4320%0.2SC..Hα-helixtrans-59-23.4173.9-169.25650.200113.4I90 T91Q87-I90 PolarHBondContact O-N 3.47Å; Q87-T91 WeakPolarHBondContact O-CB 3.47Å; Q87-T91 PolarHBondContact O-N 2.96Å; Q87-T91 PolarHBondContact O-OG1 3.47Å
88R98.1Very high97.7Very high78 Ų7841.1 Ų41.129%0.29422%0.224SC..Hα-helixtrans-65.1-42.3174.8-67.4-176.7166.4-164-4.8111.6D61 H62 S86 I90 T91 L92D61-R88 PolarHBondContact O-NH1 3.14Å; D61-R88 VanDerWaalsContact O-NH1 3.14Å; H62-R88 HydrophobicContact CB-CB 4.35Å; S86-R88 PolarHBondContact O-N 3.22Å; S86-R88 VanDerWaalsContact O-N 3.13Å; S86-R88 WeakPolarHBondContact OG-CB 3.35Å; S86-R88 PolarHBondContact OG-N 3.21Å; S86-R88 VanDerWaalsContact OG-N 3.1Å; R88-I90 VanDerWaalsContact C-N 3.35Å; R88-I90 PolarHBondContact O-N 2.79Å; R88-T91 PolarHBondContact O-N 2.79Å; R88-L92 WeakPolarHBondContact O-CB 3.33Å; R88-L92 PolarHBondContact O-N 2.94Å
89D98.6Very high97.7Very high0 Ų040.7 Ų40.70%022%0.221CC..Hα-helixtrans-62.7-43.4177.3-59.7-57.2000111H62 L77 S78 T79 L85 S86 T91 L92 A93H62-D89 IonicContact CD2-OD1 2.69Å; H62-D89 IonicContact CE1-OD1 3.87Å; H62-D89 PolarHBondContact CE1-OD1 3.17Å; H62-D89 VanDerWaalsContact CE1-OD1 3.26Å; H62-D89 IonicContact NE2-OD1 2.76Å; H62-D89 PolarHBondContact NE2-OD1 3.41Å; L77-D89 HydrophobicContact CB-CB 4.08Å; L77-D89 WeakPolarHBondContact CD1-O 3.2Å; S78-D89 VanDerWaalsContact CA-OD1 3.27Å; S78-D89 WeakPolarHBondContact CA-OD1 3.5Å; S78-D89 PolarHBondContact N-OD1 2.68Å; T79-D89 PolarHBondContact N-OD2 3.24Å; T79-D89 VanDerWaalsContact N-OD2 3.16Å; T79-D89 PolarHBondContact OG1-OD2 3.3Å; L85-D89 WeakPolarHBondContact CA-OD2 3.39Å; L85-D89 HydrophobicContact CD2-CB 3.97Å; S86-D89 PolarHBondContact N-OD2 3.49Å; S86-D89 WeakPolarHBondContact O-CB 3.49Å; S86-D89 PolarHBondContact O-N 3.22Å; S86-D89 VanDerWaalsContact O-N 3.08Å; D89-T91 PolarHBondContact O-N 3.44Å; D89-L92 PolarHBondContact O-N 3.24Å; D89-A93 VanDerWaalsContact O-CB 3.24Å; D89-A93 WeakPolarHBondContact O-CB 3.42Å; D89-A93 PolarHBondContact O-N 2.81Å
90I98.3Very high97.6Very high9 Ų942 Ų425%0.04623%0.23CC..Hα-helixtrans-62.9-43.6177.8-52.9-58.6000111.4L8 L16 L20 S86 Q87 R88 T94L8-I90 HydrophobicContact CD1-CD1 3.87Å; L8-I90 HydrophobicContact CD1-CG1 3.92Å; L8-I90 HydrophobicContact CD2-CG1 4.41Å; L16-I90 HydrophobicContact CB-CD1 4.48Å; L16-I90 HydrophobicContact CD1-CG1 4.1Å; L16-I90 HydrophobicContact CD1-CG2 4.35Å; L16-I90 HydrophobicContact CD2-CG2 4.27Å; L20-I90 HydrophobicContact CD1-CD1 3.41Å; L20-I90 VanDerWaalsContact CD1-CD1 3.41Å; L20-I90 HydrophobicContact CG-CD1 4.37Å; S86-I90 PolarHBondContact O-N 3.2Å; Q87-I90 PolarHBondContact O-N 3.47Å; R88-I90 VanDerWaalsContact C-N 3.35Å; R88-I90 PolarHBondContact O-N 2.79Å; I90-T94 WeakPolarHBondContact O-CB 3.45Å; I90-T94 PolarHBondContact O-N 2.9Å; I90-T94 PolarHBondContact O-OG1 3.34Å
91T98.3Very high97.5Very high64 Ų6442.9 Ų42.939%0.39324%0.238SC..Hα-helixtrans-65.4-44.5-179.7-56.20000110.7M60 Q87 R88 D89 T94 F95M60-T91 HydrophobicContact CE-CG2 3.74Å; M60-T91 HydrophobicContact SD-CG2 4.23Å; Q87-T91 WeakPolarHBondContact O-CB 3.47Å; Q87-T91 PolarHBondContact O-N 2.96Å; Q87-T91 PolarHBondContact O-OG1 3.47Å; R88-T91 PolarHBondContact O-N 2.79Å; D89-T91 PolarHBondContact O-N 3.44Å; T91-T94 PolarHBondContact O-N 3.38Å; T91-F95 PolarHBondContact O-N 3.15Å; T91-F95 VanDerWaalsContact O-N 3.15Å
92L98.8Very high97Very high0 Ų044.5 Ų44.50%024%0.244CC..Hα-helixtrans-69.8-41.6179-174.258.5000111.5Q56 M60 H62 L77 R88 D89 T94 F95 I96Q56-L92 HydrophobicContact CG-CD1 4.3Å; M60-L92 HydrophobicContact CE-CB 3.87Å; M60-L92 HydrophobicContact SD-CB 4.34Å; M60-L92 HydrophobicContact SD-CD1 4.11Å; H62-L92 WeakPolarHBondContact O-CD2 3.47Å; L77-L92 HydrophobicContact CD1-CB 4.38Å; L77-L92 HydrophobicContact CD1-CG 4.49Å; L77-L92 HydrophobicContact CD2-CD2 3.82Å; L77-L92 HydrophobicContact CD2-CG 4.4Å; R88-L92 WeakPolarHBondContact O-CB 3.33Å; R88-L92 PolarHBondContact O-N 2.94Å; D89-L92 PolarHBondContact O-N 3.24Å; L92-T94 VanDerWaalsContact C-N 3.3Å; L92-T94 PolarHBondContact O-N 2.92Å; L92-F95 PolarHBondContact O-N 3.48Å; L92-I96 HydrophobicContact CD1-CD1 4.33Å; L92-I96 HydrophobicContact CD1-CG1 4.32Å; L92-I96 HydrophobicContact CD2-CD1 4.47Å; L92-I96 HydrophobicContact CG-CD1 3.81Å; L92-I96 HydrophobicContact CG-CG1 4.28Å; L92-I96 WeakPolarHBondContact O-CB 3.39Å; L92-I96 WeakPolarHBondContact O-CG1 3.39Å; L92-I96 PolarHBondContact O-N 3Å
93A98.7Very high97Very high0 Ų045.1 Ų45.10%025%0.245CC..Hα-helixtrans-55.5-45.5174.300000111.8L20 W25 I34 L77 D89 F95 I96 D97L20-A93 HydrophobicContact CD2-CB 4.08Å; W25-A93 HydrophobicContact CD2-CB 4.3Å; W25-A93 HydrophobicContact CH2-CB 4.35Å; W25-A93 HydrophobicContact CZ2-CB 3.87Å; I34-A93 HydrophobicContact CD1-CB 3.99Å; L77-A93 HydrophobicContact CD1-CB 3.77Å; D89-A93 VanDerWaalsContact O-CB 3.24Å; D89-A93 WeakPolarHBondContact O-CB 3.42Å; D89-A93 PolarHBondContact O-N 2.81Å; A93-F95 PolarHBondContact O-N 2.87Å; A93-I96 WeakPolarHBondContact O-CB 3.41Å; A93-I96 PolarHBondContact O-N 2.88Å; A93-D97 PolarHBondContact O-N 3.41Å
94T98.3Very high97.1Very high68 Ų6844.2 Ų44.242%0.41722%0.224SC..Hα-helixtrans-61.1-44.2177.6-56.80000111.6I90 T91 L92 D97 Q98I90-T94 WeakPolarHBondContact O-CB 3.45Å; I90-T94 PolarHBondContact O-N 2.9Å; I90-T94 PolarHBondContact O-OG1 3.34Å; T91-T94 PolarHBondContact O-N 3.38Å; L92-T94 VanDerWaalsContact C-N 3.3Å; L92-T94 PolarHBondContact O-N 2.92Å; T94-D97 PolarHBondContact O-N 3.11Å; T94-Q98 WeakPolarHBondContact O-CG 3.49Å; T94-Q98 PolarHBondContact O-N 3.29Å
95F98.7Very high97.1Very high45 Ų4546.6 Ų46.620%0.19724%0.236CC..Hα-helixtrans-64.9-42.7175.6175.9-91.1000112Q56 T91 L92 A93 D97 Q98 A99Q56-F95 HydrophobicContact CB-CD1 3.61Å; Q56-F95 HydrophobicContact CB-CD2 4.31Å; Q56-F95 HydrophobicContact CB-CE1 3.34Å; Q56-F95 HydrophobicContact CB-CE2 4.07Å; Q56-F95 HydrophobicContact CB-CG 4.1Å; Q56-F95 HydrophobicContact CB-CZ 3.59Å; Q56-F95 HydrophobicContact CG-CB 4.24Å; Q56-F95 HydrophobicContact CG-CD1 3.6Å; Q56-F95 HydrophobicContact CG-CD2 3.85Å; Q56-F95 HydrophobicContact CG-CE1 3.85Å; Q56-F95 HydrophobicContact CG-CE2 4.06Å; Q56-F95 HydrophobicContact CG-CG 3.6Å; Q56-F95 HydrophobicContact CG-CZ 4.06Å; T91-F95 PolarHBondContact O-N 3.15Å; T91-F95 VanDerWaalsContact O-N 3.15Å; L92-F95 PolarHBondContact O-N 3.48Å; A93-F95 PolarHBondContact O-N 2.87Å; F95-D97 VanDerWaalsContact C-N 3.3Å; F95-D97 PolarHBondContact O-N 2.95Å; F95-Q98 WeakPolarHBondContact O-CB 3.35Å; F95-Q98 PolarHBondContact O-N 3.3Å; F95-A99 HydrophobicContact CD1-CB 4.4Å; F95-A99 HydrophobicContact CE1-CB 4Å; F95-A99 HydrophobicContact CZ-CB 4.41Å; F95-A99 WeakPolarHBondContact O-CB 3.43Å; F95-A99 PolarHBondContact O-N 2.93Å
96I98.8Very high97Very high0 Ų049.4 Ų49.40%025%0.25CS..Hα-helixtrans-57.9-45.1178-72.6168000110.1W25 F38 F49 V53 I75 L77 L92 A93 Q98 A99 S100W25-I96 HydrophobicContact CH2-CD1 4.18Å; W25-I96 HydrophobicContact CH2-CG2 4.32Å; W25-I96 HydrophobicContact CZ2-CB 4.21Å; W25-I96 HydrophobicContact CZ2-CD1 4.49Å; W25-I96 HydrophobicContact CZ2-CG2 3.93Å; F38-I96 HydrophobicContact CE1-CG2 4.19Å; F38-I96 HydrophobicContact CE2-CG2 3.63Å; F38-I96 HydrophobicContact CZ-CG2 3.41Å; F38-I96 VanDerWaalsContact CZ-CG2 3.41Å; F49-I96 HydrophobicContact CE2-CG2 3.87Å; F49-I96 WeakPolarHBondContact CE2-O 3.47Å; F49-I96 HydrophobicContact CZ-CG2 3.65Å; V53-I96 HydrophobicContact CB-CG1 4.43Å; V53-I96 HydrophobicContact CG1-CD1 4.02Å; V53-I96 HydrophobicContact CG1-CG1 3.72Å; V53-I96 HydrophobicContact CG2-CB 4.48Å; V53-I96 HydrophobicContact CG2-CG1 3.8Å; I75-I96 HydrophobicContact CD1-CD1 4.18Å; I75-I96 HydrophobicContact CD1-CG2 3.88Å; I75-I96 HydrophobicContact CG2-CD1 4.16Å; L77-I96 HydrophobicContact CD1-CD1 4.12Å; L77-I96 HydrophobicContact CD2-CD1 4.34Å; L92-I96 HydrophobicContact CD1-CD1 4.33Å; L92-I96 HydrophobicContact CD1-CG1 4.32Å; L92-I96 HydrophobicContact CD2-CD1 4.47Å; L92-I96 HydrophobicContact CG-CD1 3.81Å; L92-I96 HydrophobicContact CG-CG1 4.28Å; L92-I96 WeakPolarHBondContact O-CB 3.39Å; L92-I96 WeakPolarHBondContact O-CG1 3.39Å; L92-I96 PolarHBondContact O-N 3Å; A93-I96 WeakPolarHBondContact O-CB 3.41Å; A93-I96 PolarHBondContact O-N 2.88Å; I96-Q98 VanDerWaalsContact C-N 3.35Å; I96-Q98 PolarHBondContact O-N 3.41Å; I96-A99 PolarHBondContact O-N 3.47Å; I96-S100 PolarHBondContact O-N 3.09Å
97D98.4Very high96.9Very high29 Ų2952.4 Ų52.416%0.15527%0.266CS..Hα-helixtrans-60.2-44.5176.6-76.3-27000111.7W25 K36 A93 T94 F95 A99 S100W25-D97 PolarHBondContact NE1-OD1 3.23Å; W25-D97 PolarHBondContact NE1-OD2 3.18Å; K36-D97 IonicContact NZ-OD1 3.41Å; K36-D97 PolarHBondContact NZ-OD1 3.42Å; A93-D97 PolarHBondContact O-N 3.41Å; T94-D97 PolarHBondContact O-N 3.11Å; F95-D97 VanDerWaalsContact C-N 3.3Å; F95-D97 PolarHBondContact O-N 2.95Å; D97-A99 PolarHBondContact O-N 3.41Å; D97-S100 PolarHBondContact O-N 2.74Å; D97-S100 PolarHBondContact O-OG 3.45Å
98Q98Very high96.9Very high108 Ų10849.7 Ų49.751%0.50526%0.255SS..Hα-helixtrans-61.7-44.4174.9-67.61727.900112T94 F95 I96 S100 L101T94-Q98 WeakPolarHBondContact O-CG 3.49Å; T94-Q98 PolarHBondContact O-N 3.29Å; F95-Q98 WeakPolarHBondContact O-CB 3.35Å; F95-Q98 PolarHBondContact O-N 3.3Å; I96-Q98 VanDerWaalsContact C-N 3.35Å; I96-Q98 PolarHBondContact O-N 3.41Å; Q98-S100 PolarHBondContact O-N 2.73Å; Q98-L101 PolarHBondContact O-N 3.44Å
99A97.9Very high96.8Very high0 Ų047.7 Ų47.70%025%0.252CS..Hα-helixtrans-64.8-26.2179.400000112.4F49 R52 V53 F95 I96 D97 L101F49-A99 HydrophobicContact CD2-CB 4.08Å; F49-A99 HydrophobicContact CE2-CB 4.25Å; R52-A99 HydrophobicContact CB-CB 4.42Å; R52-A99 PolarHBondContact NE-O 3.22Å; R52-A99 PolarHBondContact NH2-O 3.08Å; V53-A99 HydrophobicContact CG2-CB 4.32Å; F95-A99 HydrophobicContact CD1-CB 4.4Å; F95-A99 HydrophobicContact CE1-CB 4Å; F95-A99 HydrophobicContact CZ-CB 4.41Å; F95-A99 WeakPolarHBondContact O-CB 3.43Å; F95-A99 PolarHBondContact O-N 2.93Å; I96-A99 PolarHBondContact O-N 3.47Å; D97-A99 PolarHBondContact O-N 3.41Å; A99-L101 VanDerWaalsContact C-N 3.26Å; A99-L101 PolarHBondContact O-N 3.41Å
100S96.9Very high96.6Very high31 Ų3151.4 Ų51.422%0.21727%0.271CS..Hα-helixtrans-72.9-17.1178.477.30000113.9I96 D97 Q98I96-S100 PolarHBondContact O-N 3.09Å; D97-S100 PolarHBondContact O-N 2.74Å; D97-S100 PolarHBondContact O-OG 3.45Å; Q98-S100 PolarHBondContact O-N 2.73Å
101L92.5Very high96.5Very high154 Ų15454.9 Ų54.981%0.80629%0.29SS*.THydrogen-bonded Turntrans-96.2-1.1-178.1-60.5174000113.8Q98 A99Q98-L101 PolarHBondContact O-N 3.44Å; A99-L101 VanDerWaalsContact C-N 3.26Å; A99-L101 PolarHBondContact O-N 3.41Å
102M82.8Confident96.3Very high160 Ų16054.1 Ų54.179%0.78828%0.281SS*.  trans-97.70-178.7-59.4177.2-171.500112.2R52R52-M102 PolarHBondContact NH2-OXT 3.21Å

Retrieved 102 of 102 residues in 202.3 ms (Link to these results)

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