A0A077ZIJ2_TRITR Loading...

3-isopropylmalate dehydratase

Catalyzes the isomerization between 2-isopropylmalate and 3-isopropylmalate, via the formation of 2-isopropylmaleate.

AlphaFold DB , UniProt , Accession A0A077ZIJ2, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 180 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
1M89.2Confident95.9Very high100 Ų10049.5 Ų49.549%0.49326%0.257SS..  0118.50-177.216961.700106.3I58 G60 R112 E113M1-I58 HydrophobicContact SD-CG2 4.21Å; M1-G60 VanDerWaalsContact CG-N 3.34Å; M1-R112 HydrophobicContact CE-CB 4.49Å; M1-R112 HydrophobicContact SD-CB 3.95Å; M1-R112 PolarHBondContact SD-NH1 2.95Å; M1-E113 HydrophobicContact CE-CG 3.92Å
2N94.2Very high95.7Very high84 Ų8446.5 Ų46.545%0.44924%0.243SC..  trans-113.9142.7-174-60.7-16.6000109.8I5 S59 G60N2-I5 HydrophobicContact CB-CD1 4.1Å; N2-I5 HydrophobicContact CB-CG1 4.06Å; N2-S59 PolarHBondContact O-OG 3.12Å; N2-G60 VanDerWaalsContact O-CA 3.26Å; N2-G60 WeakPolarHBondContact O-CA 3.46Å; N2-G60 PolarHBondContact O-N 3.47Å
3D96.7Very high95.3Very high92 Ų9255.2 Ų55.249%0.49228%0.278SS..SBendtrans-86160.4170.2-59.8-31.1000110.6I5 G60 E61D3-I5 VanDerWaalsContact C-N 3.26Å; D3-I5 PolarHBondContact O-N 3.05Å; D3-G60 WeakPolarHBondContact OD1-CA 3.46Å; D3-E61 CarbonylContact C-O 3.57Å; D3-E61 WeakPolarHBondContact CA-O 3.24Å; D3-E61 HydrophobicContact CB-CB 4.38Å; D3-E61 PolarHBondContact OD1-N 3.37Å
4N97.2Very high94.9Very high92 Ų9254.8 Ų54.849%0.49230%0.295SS..  trans57.836.7173.7-52.2-65.1000113.5D6 Q9 E61 N62N4-D6 PolarHBondContact O-N 2.61Å; N4-D6 VanDerWaalsContact O-N 3.1Å; N4-Q9 PolarHBondContact O-OE1 2.86Å; N4-E61 PolarHBondContact N-O 2.88Å; N4-N62 WeakPolarHBondContact OD1-CB 3.4Å; N4-N62 PolarHBondContact OD1-ND2 2.92Å
5I97.7Very high94.6Very high11 Ų1154.7 Ų54.76%0.05629%0.291CS..  trans-67.6109.9171.7-57.5-172.3000108.2N2 D3 Q9 I10 F29 W32 S59 F63 G64 S65N2-I5 HydrophobicContact CB-CD1 4.1Å; N2-I5 HydrophobicContact CB-CG1 4.06Å; D3-I5 VanDerWaalsContact C-N 3.26Å; D3-I5 PolarHBondContact O-N 3.05Å; I5-Q9 VanDerWaalsContact CA-OE1 3.25Å; I5-Q9 HydrophobicContact CG2-CB 4.29Å; I5-I10 HydrophobicContact CG2-CD1 4.37Å; I5-I10 HydrophobicContact CG2-CG1 3.8Å; I5-F29 HydrophobicContact CG2-CE1 3.69Å; I5-F29 HydrophobicContact CG2-CZ 4.4Å; I5-W32 HydrophobicContact CB-CH2 4.5Å; I5-W32 HydrophobicContact CD1-CH2 4.17Å; I5-W32 HydrophobicContact CD1-CZ3 4.06Å; I5-W32 HydrophobicContact CG1-CH2 4.02Å; I5-W32 HydrophobicContact CG1-CZ3 4.39Å; I5-W32 HydrophobicContact CG2-CH2 4.02Å; I5-W32 HydrophobicContact CG2-CZ3 4.16Å; I5-S59 VanDerWaalsContact CD1-OG 3.29Å; I5-S59 WeakPolarHBondContact CD1-OG 3.29Å; I5-F63 HydrophobicContact CB-CD2 3.7Å; I5-F63 HydrophobicContact CB-CE2 3.94Å; I5-F63 HydrophobicContact CD1-CD2 4.07Å; I5-F63 HydrophobicContact CD1-CE2 3.97Å; I5-F63 HydrophobicContact CG1-CD2 4.28Å; I5-F63 HydrophobicContact CG2-CD2 4.05Å; I5-F63 HydrophobicContact CG2-CE2 3.76Å; I5-F63 CarbonylContact O-C 3.56Å; I5-G64 WeakPolarHBondContact O-CA 3.36Å; I5-G64 PolarHBondContact O-N 3.21Å; I5-S65 PolarHBondContact O-N 2.83Å
6D97.2Very high94.1Very high48 Ų4854.1 Ų54.126%0.25729%0.287SS..BIsolated β-bridgetrans-90.8172.1-178.373.137.9000112.9N4 D8 Q9 I10 S65N4-D6 PolarHBondContact O-N 2.61Å; N4-D6 VanDerWaalsContact O-N 3.1Å; D6-D8 VanDerWaalsContact C-N 3.29Å; D6-D8 PolarHBondContact O-N 3.31Å; D6-D8 WeakPolarHBondContact OD1-CA 3.3Å; D6-D8 WeakPolarHBondContact OD1-CB 2.85Å; D6-D8 PolarHBondContact OD1-N 2.74Å; D6-Q9 PolarHBondContact O-N 3.19Å; D6-Q9 WeakPolarHBondContact OD1-CG 3.45Å; D6-Q9 PolarHBondContact OD1-N 3.11Å; D6-I10 VanDerWaalsContact O-CG1 3.31Å; D6-I10 WeakPolarHBondContact O-CG1 3.34Å; D6-I10 PolarHBondContact O-N 3.01Å; D6-S65 CarbonylContact C-O 3.1Å; D6-S65 WeakPolarHBondContact CA-O 3.37Å; D6-S65 WeakPolarHBondContact CB-O 3.29Å
7T96.1Very high93.6Very high2 Ų262.2 Ų62.21%0.01232%0.319CS..Hα-helixtrans-68-21.8-17945.70000114.6I11 S65 S67 R69 A72T7-I11 PolarHBondContact O-N 3.28Å; T7-I11 VanDerWaalsContact O-N 3.09Å; T7-S65 WeakPolarHBondContact CG2-O 3.36Å; T7-S65 PolarHBondContact N-O 2.78Å; T7-S65 PolarHBondContact OG1-O 2.99Å; T7-S67 WeakPolarHBondContact CG2-O 3.41Å; T7-S67 PolarHBondContact OG1-N 3.11Å; T7-S67 VanDerWaalsContact OG1-N 3.09Å; T7-S67 PolarHBondContact OG1-O 2.82Å; T7-R69 HydrophobicContact CG2-CB 4.16Å; T7-R69 PolarHBondContact O-NH1 3.21Å; T7-R69 VanDerWaalsContact O-NH1 3.08Å; T7-A72 HydrophobicContact CG2-CB 3.88Å
8D95.8Very high92.7Very high59 Ų5962.8 Ų62.832%0.31632%0.321SS..Hα-helixtrans-77.2-38172.9-79.6-56.3000111D6 I11 P12 R69D6-D8 VanDerWaalsContact C-N 3.29Å; D6-D8 PolarHBondContact O-N 3.31Å; D6-D8 WeakPolarHBondContact OD1-CA 3.3Å; D6-D8 WeakPolarHBondContact OD1-CB 2.85Å; D6-D8 PolarHBondContact OD1-N 2.74Å; D8-I11 CarbonylContact O-C 3.49Å; D8-I11 PolarHBondContact O-N 3.26Å; D8-P12 WeakPolarHBondContact O-CA 3.36Å; D8-P12 WeakPolarHBondContact O-CD 3.5Å; D8-P12 VanDerWaalsContact O-N 3.12Å; D8-R69 IonicContact OD1-CZ 2.68Å; D8-R69 IonicContact OD1-NH1 2.96Å; D8-R69 PolarHBondContact OD1-NH1 3.2Å; D8-R69 IonicContact OD1-NH2 2.8Å; D8-R69 PolarHBondContact OD1-NH2 3.27Å; D8-R69 IonicContact OD2-NH2 3.23Å
9Q97.2Very high91.7Very high56 Ų5667.2 Ų67.226%0.26235%0.35SS..Hα-helixtrans-67.5-38.9172.9-67.7171.8-36.300111.9N4 I5 D6 F29 W32N4-Q9 PolarHBondContact O-OE1 2.86Å; I5-Q9 VanDerWaalsContact CA-OE1 3.25Å; I5-Q9 HydrophobicContact CG2-CB 4.29Å; D6-Q9 PolarHBondContact O-N 3.19Å; D6-Q9 WeakPolarHBondContact OD1-CG 3.45Å; D6-Q9 PolarHBondContact OD1-N 3.11Å; Q9-F29 WeakPolarHBondContact O-CA 3.47Å; Q9-F29 VanDerWaalsContact O-CD1 3.27Å; Q9-F29 WeakPolarHBondContact O-CD1 3.41Å; Q9-W32 HydrophobicContact CB-CH2 3.85Å; Q9-W32 HydrophobicContact CB-CZ2 3.95Å; Q9-W32 HydrophobicContact CB-CZ3 4.47Å; Q9-W32 HydrophobicContact CG-CH2 4.23Å; Q9-W32 HydrophobicContact CG-CZ2 3.89Å
10I97.6Very high91.2Very high0 Ų069.1 Ų69.10%036%0.361CS..Hα-helixtrans-64.4-48.4174.1-65.9164.8000110.5I5 D6 L28 F29 F63 A72 I76 F93I5-I10 HydrophobicContact CG2-CD1 4.37Å; I5-I10 HydrophobicContact CG2-CG1 3.8Å; D6-I10 VanDerWaalsContact O-CG1 3.31Å; D6-I10 WeakPolarHBondContact O-CG1 3.34Å; D6-I10 PolarHBondContact O-N 3.01Å; I10-L28 HydrophobicContact CG2-CD1 3.68Å; I10-L28 CarbonylContact O-C 3.14Å; I10-L28 WeakPolarHBondContact O-CA 3.2Å; I10-F29 HydrophobicContact CB-CE1 4.19Å; I10-F29 HydrophobicContact CG1-CE1 3.68Å; I10-F29 HydrophobicContact CG1-CZ 4.08Å; I10-F29 PolarHBondContact O-N 2.82Å; I10-F63 HydrophobicContact CD1-CD1 4.5Å; I10-F63 HydrophobicContact CD1-CE1 3.85Å; I10-F63 HydrophobicContact CD1-CE2 4.31Å; I10-F63 HydrophobicContact CD1-CZ 3.75Å; I10-F63 HydrophobicContact CG1-CE2 4.48Å; I10-F63 HydrophobicContact CG1-CZ 4.11Å; I10-A72 HydrophobicContact CB-CB 4.23Å; I10-A72 HydrophobicContact CD1-CB 4.28Å; I10-A72 HydrophobicContact CG2-CB 3.83Å; I10-I76 HydrophobicContact CD1-CD1 4.35Å; I10-I76 HydrophobicContact CG2-CD1 3.94Å; I10-I76 HydrophobicContact CG2-CG1 3.94Å; I10-F93 HydrophobicContact CD1-CE2 4.2Å
11I95.6Very high90.7Very high0 Ų071.3 Ų71.30%037%0.368CS..SBendtrans-148.9114176.9-178.4161.9000110.9T7 D8 K13 F15 L16 F24 R69 H71 A72 A75T7-I11 PolarHBondContact O-N 3.28Å; T7-I11 VanDerWaalsContact O-N 3.09Å; D8-I11 CarbonylContact O-C 3.49Å; D8-I11 PolarHBondContact O-N 3.26Å; I11-K13 PolarHBondContact O-N 2.85Å; I11-F15 HydrophobicContact CD1-CB 4.4Å; I11-F15 HydrophobicContact CG1-CB 4.34Å; I11-L16 HydrophobicContact CD1-CD2 4.01Å; I11-L16 HydrophobicContact CG1-CD2 4.07Å; I11-L16 HydrophobicContact CG2-CD2 4.29Å; I11-F24 HydrophobicContact CD1-CB 3.86Å; I11-F24 HydrophobicContact CD1-CD1 3.48Å; I11-F24 VanDerWaalsContact CD1-CD1 3.48Å; I11-F24 HydrophobicContact CD1-CE1 4.34Å; I11-F24 HydrophobicContact CD1-CG 3.97Å; I11-R69 PolarHBondContact O-NH1 3.31Å; I11-H71 HydrophobicContact CG2-CB 4.4Å; I11-A72 HydrophobicContact CG2-CB 4.19Å; I11-A75 HydrophobicContact CB-CB 4.19Å; I11-A75 HydrophobicContact CD1-CB 3.93Å
12P93.8Very high90.5Very high14 Ų1468.6 Ų68.69%0.09136%0.361CS..  trans-61.2139.8-179.7-27.835.3000112.7D8 G14 F15 D30 E31D8-P12 WeakPolarHBondContact O-CA 3.36Å; D8-P12 WeakPolarHBondContact O-CD 3.5Å; D8-P12 VanDerWaalsContact O-N 3.12Å; P12-G14 PolarHBondContact O-N 2.92Å; P12-F15 HydrophobicContact CB-CD2 3.83Å; P12-F15 HydrophobicContact CB-CE2 3.93Å; P12-F15 HydrophobicContact CG-CD2 4.07Å; P12-F15 HydrophobicContact CG-CE2 3.9Å; P12-F15 PolarHBondContact O-N 3.28Å; P12-D30 HydrophobicContact CG-CB 4.13Å; P12-E31 HydrophobicContact CG-CG 4.12Å
13K91.1Very high90.3Very high159 Ų15965.8 Ų65.869%0.69135%0.352SS*.G310 helixtrans-52.2-26.5-179.170-172.9177.2-170.40114.9I11 F15 L16I11-K13 PolarHBondContact O-N 2.85Å; K13-F15 PolarHBondContact O-N 3.1Å; K13-L16 HydrophobicContact CB-CD1 4.29Å; K13-L16 WeakPolarHBondContact O-CG 3.46Å; K13-L16 PolarHBondContact O-N 2.97Å
14G89.7Confident90.1Very high50 Ų5061.4 Ų61.452%0.51533%0.328SS..G310 helixtrans-61.6-25.9179.700000113.7P12P12-G14 PolarHBondContact O-N 2.92Å
15F89.4Confident89.9Confident54 Ų5457.1 Ų57.124%0.23731%0.306CS..G310 helixtrans-88.1-8-177.6-60.2-64.7000113.9I11 P12 K13 K17 F24 H27 D30I11-F15 HydrophobicContact CD1-CB 4.4Å; I11-F15 HydrophobicContact CG1-CB 4.34Å; P12-F15 HydrophobicContact CB-CD2 3.83Å; P12-F15 HydrophobicContact CB-CE2 3.93Å; P12-F15 HydrophobicContact CG-CD2 4.07Å; P12-F15 HydrophobicContact CG-CE2 3.9Å; P12-F15 PolarHBondContact O-N 3.28Å; K13-F15 PolarHBondContact O-N 3.1Å; F15-K17 PolarHBondContact O-N 3.1Å; F15-F24 WeakPolarHBondContact O-CE1 2.95Å; F15-H27 HydrophobicContact CB-CB 4.27Å; F15-H27 HydrophobicContact CD1-CB 4.24Å; F15-H27 AromaticContact CD1-CD2 3.61Å; F15-H27 AromaticContact CD1-CE1 3.54Å; F15-H27 AromaticContact CD1-CG 3.53Å; F15-H27 AromaticContact CD1-ND1 3.49Å; F15-H27 WeakPolarHBondContact CD1-ND1 3.41Å; F15-H27 AromaticContact CD1-NE2 3.64Å; F15-H27 HydrophobicContact CD2-CB 3.78Å; F15-H27 AromaticContact CD2-CG 3.98Å; F15-H27 AromaticContact CE1-CE1 3.41Å; F15-H27 VanDerWaalsContact CE1-CE1 3.41Å; F15-H27 WeakPolarHBondContact CE1-CE1 3.49Å; F15-H27 AromaticContact CE1-CG 3.82Å; F15-H27 AromaticContact CE1-ND1 3.29Å; F15-H27 VanDerWaalsContact CE1-ND1 3.29Å; F15-H27 WeakPolarHBondContact CE1-ND1 3.29Å; F15-H27 AromaticContact CE1-NE2 4Å; F15-H27 HydrophobicContact CE2-CB 4.12Å; F15-H27 HydrophobicContact CG-CB 3.83Å; F15-H27 AromaticContact CG-CD2 3.86Å; F15-H27 AromaticContact CG-CG 3.62Å; F15-H27 AromaticContact CG-ND1 3.99Å; F15-H27 AromaticContact CZ-ND1 3.61Å; F15-D30 HydrophobicContact CE2-CB 3.83Å; F15-D30 HydrophobicContact CZ-CB 4.38Å; F15-D30 WeakPolarHBondContact CZ-OD2 3.46Å
16L87.7Confident89.7Confident45 Ų4562.2 Ų62.224%0.23633%0.328CS..THydrogen-bonded Turntrans-80.623.5-172.5-49.8-179.8000114.6I11 K13 Q18 R69 H71I11-L16 HydrophobicContact CD1-CD2 4.01Å; I11-L16 HydrophobicContact CG1-CD2 4.07Å; I11-L16 HydrophobicContact CG2-CD2 4.29Å; K13-L16 HydrophobicContact CB-CD1 4.29Å; K13-L16 WeakPolarHBondContact O-CG 3.46Å; K13-L16 PolarHBondContact O-N 2.97Å; L16-Q18 VanDerWaalsContact C-N 3.35Å; L16-R69 HydrophobicContact CD1-CG 4.19Å; L16-R69 VanDerWaalsContact CD1-NE 3.33Å; L16-H71 HydrophobicContact CD2-CB 3.6Å
17K84.8Confident89.6Confident191 Ų19161.3 Ų61.383%0.8332%0.322SS*.THydrogen-bonded Turntrans-84.8-14.2179.2-62.8-178.4-177.1176.80112.7F15F15-K17 PolarHBondContact O-N 3.1Å
18Q77.6Confident89.6Confident74 Ų7461.2 Ų61.235%0.34632%0.321SS..  trans-82.6144.1178.6-64.3179.775.400109.7L16 F24L16-Q18 VanDerWaalsContact C-N 3.35Å; Q18-F24 HydrophobicContact CB-CE1 4.03Å; Q18-F24 HydrophobicContact CB-CZ 3.73Å
19V74.2Confident89.7Confident145 Ų14558.7 Ų58.788%0.87931%0.307SS*.  trans-100.1-19.4176.3-66.80000112.7
20D80.9Confident89.7Confident105 Ų10557.8 Ų57.856%0.56131%0.305SS*.SBendtrans-74.7143.5176.2-166.1-14.2000109.6A22 F24D20-A22 PolarHBondContact O-N 3.15Å; D20-A22 PolarHBondContact OD1-N 2.95Å; D20-F24 WeakPolarHBondContact O-CE2 3.33Å
21K80Confident89.6Confident117 Ų11764.2 Ų64.251%0.50934%0.335SS..SBendtrans-67.9-20.1175.4-63.3-169.3177.8-1670112.2W74 N100K21-W74 HydrophobicContact CB-CD2 4.34Å; K21-W74 HydrophobicContact CD-CZ2 4.4Å; K21-W74 HydrophobicContact CG-CD2 4.09Å; K21-W74 HydrophobicContact CG-CE3 4.35Å; K21-W74 HydrophobicContact CG-CH2 4.41Å; K21-W74 HydrophobicContact CG-CZ2 4.15Å; K21-W74 HydrophobicContact CG-CZ3 4.49Å; K21-N100 PolarHBondContact NZ-OD1 3.33Å
22A85.1Confident89.6Confident43 Ų4367 Ų6736%0.35535%0.345SS..SBendtrans-86.8158.1179.100000113.3D20D20-A22 PolarHBondContact O-N 3.15Å; D20-A22 PolarHBondContact OD1-N 2.95Å
23G90.2Very high89.8Confident24 Ų2467.5 Ų67.525%0.24735%0.345CS..SBendtrans85.18.9173.400000115K26 D78G23-K26 WeakPolarHBondContact O-CE 3.47Å; G23-K26 WeakPolarHBondContact O-CG 3.41Å; G23-D78 VanDerWaalsContact CA-OD2 3.29Å; G23-D78 WeakPolarHBondContact CA-OD2 3.46Å; G23-D78 PolarHBondContact N-OD2 3.33Å
24F93.3Very high90.1Very high0 Ų062.7 Ų62.70%032%0.324CS..  trans-89.6-25.7174.1-70-62.5000113I11 F15 Q18 D20 K26 H27 L28 H71 W74 A75 D78I11-F24 HydrophobicContact CD1-CB 3.86Å; I11-F24 HydrophobicContact CD1-CD1 3.48Å; I11-F24 VanDerWaalsContact CD1-CD1 3.48Å; I11-F24 HydrophobicContact CD1-CE1 4.34Å; I11-F24 HydrophobicContact CD1-CG 3.97Å; F15-F24 WeakPolarHBondContact O-CE1 2.95Å; Q18-F24 HydrophobicContact CB-CE1 4.03Å; Q18-F24 HydrophobicContact CB-CZ 3.73Å; D20-F24 WeakPolarHBondContact O-CE2 3.33Å; F24-K26 VanDerWaalsContact C-N 3.27Å; F24-K26 PolarHBondContact O-N 3.25Å; F24-H27 CarbonylContact O-C 3.59Å; F24-H27 WeakPolarHBondContact O-CA 3.48Å; F24-H27 WeakPolarHBondContact O-CB 3.4Å; F24-H27 PolarHBondContact O-N 3.3Å; F24-L28 PolarHBondContact O-N 2.8Å; F24-H71 AromaticContact CE2-CD2 3.71Å; F24-H71 AromaticContact CZ-CD2 3.42Å; F24-H71 VanDerWaalsContact CZ-CD2 3.42Å; F24-H71 WeakPolarHBondContact CZ-CD2 3.35Å; F24-W74 HydrophobicContact CD2-CB 4.28Å; F24-W74 HydrophobicContact CD2-CE3 4.1Å; F24-W74 AromaticContact CE2-CE3 3.71Å; F24-W74 HydrophobicContact CE2-CE3 3.71Å; F24-W74 HydrophobicContact CE2-CZ3 4.21Å; F24-A75 HydrophobicContact CB-CB 3.93Å; F24-D78 PolarHBondContact N-OD2 3.03Å
25G93.4Very high90.4Very high2 Ų264 Ų642%0.02132%0.319CS..G310 helixtrans-61.4-32.6-176.500000113.4H27 L28 R33 A75 D78 Y79G25-H27 PolarHBondContact O-N 3.49Å; G25-H27 VanDerWaalsContact O-N 3.14Å; G25-L28 VanDerWaalsContact O-CB 3.24Å; G25-L28 WeakPolarHBondContact O-CB 3.42Å; G25-L28 PolarHBondContact O-N 2.69Å; G25-L28 VanDerWaalsContact O-N 3.09Å; G25-R33 PolarHBondContact O-NH1 2.91Å; G25-A75 WeakPolarHBondContact CA-O 3.36Å; G25-D78 PolarHBondContact N-OD2 2.81Å; G25-Y79 WeakPolarHBondContact O-CD2 3.4Å
26K93.1Very high90.7Very high118 Ų11871.5 Ų71.551%0.51336%0.355SS..G310 helixtrans-59.5-24172.554.9168.2171.3168.60113.6G23 F24G23-K26 WeakPolarHBondContact O-CE 3.47Å; G23-K26 WeakPolarHBondContact O-CG 3.41Å; F24-K26 VanDerWaalsContact C-N 3.27Å; F24-K26 PolarHBondContact O-N 3.25Å
27H94.7Very high91Very high30 Ų3075.3 Ų75.314%0.13938%0.375CS..G310 helixtrans-104.75.9179.9-56.9-55.9000113.1F15 F24 G25 F29 D30F15-H27 HydrophobicContact CB-CB 4.27Å; F15-H27 HydrophobicContact CD1-CB 4.24Å; F15-H27 AromaticContact CD1-CD2 3.61Å; F15-H27 AromaticContact CD1-CE1 3.54Å; F15-H27 AromaticContact CD1-CG 3.53Å; F15-H27 AromaticContact CD1-ND1 3.49Å; F15-H27 WeakPolarHBondContact CD1-ND1 3.41Å; F15-H27 AromaticContact CD1-NE2 3.64Å; F15-H27 HydrophobicContact CD2-CB 3.78Å; F15-H27 AromaticContact CD2-CG 3.98Å; F15-H27 AromaticContact CE1-CE1 3.41Å; F15-H27 VanDerWaalsContact CE1-CE1 3.41Å; F15-H27 WeakPolarHBondContact CE1-CE1 3.49Å; F15-H27 AromaticContact CE1-CG 3.82Å; F15-H27 AromaticContact CE1-ND1 3.29Å; F15-H27 VanDerWaalsContact CE1-ND1 3.29Å; F15-H27 WeakPolarHBondContact CE1-ND1 3.29Å; F15-H27 AromaticContact CE1-NE2 4Å; F15-H27 HydrophobicContact CE2-CB 4.12Å; F15-H27 HydrophobicContact CG-CB 3.83Å; F15-H27 AromaticContact CG-CD2 3.86Å; F15-H27 AromaticContact CG-CG 3.62Å; F15-H27 AromaticContact CG-ND1 3.99Å; F15-H27 AromaticContact CZ-ND1 3.61Å; F24-H27 CarbonylContact O-C 3.59Å; F24-H27 WeakPolarHBondContact O-CA 3.48Å; F24-H27 WeakPolarHBondContact O-CB 3.4Å; F24-H27 PolarHBondContact O-N 3.3Å; G25-H27 PolarHBondContact O-N 3.49Å; G25-H27 VanDerWaalsContact O-N 3.14Å; H27-F29 PolarHBondContact O-N 3.47Å; H27-D30 IonicContact ND1-OD1 3.21Å; H27-D30 WeakPolarHBondContact O-CB 3.27Å; H27-D30 PolarHBondContact O-N 2.83Å
28L96.9Very high91.4Very high0 Ų068.6 Ų68.60%036%0.36CS..THydrogen-bonded Turntrans-60.9124.3175176.568.4000109.3I10 F24 G25 D30 R33 L46 A75 I76 Y79 F81I10-L28 HydrophobicContact CG2-CD1 3.68Å; I10-L28 CarbonylContact O-C 3.14Å; I10-L28 WeakPolarHBondContact O-CA 3.2Å; F24-L28 PolarHBondContact O-N 2.8Å; G25-L28 VanDerWaalsContact O-CB 3.24Å; G25-L28 WeakPolarHBondContact O-CB 3.42Å; G25-L28 PolarHBondContact O-N 2.69Å; G25-L28 VanDerWaalsContact O-N 3.09Å; L28-D30 PolarHBondContact O-N 3.29Å; L28-R33 WeakPolarHBondContact O-CD 3.24Å; L28-R33 PolarHBondContact O-NH1 3.14Å; L28-L46 HydrophobicContact CD2-CD1 4.16Å; L28-A75 HydrophobicContact CB-CB 4.44Å; L28-A75 HydrophobicContact CD1-CB 4.13Å; L28-I76 HydrophobicContact CD1-CB 4.46Å; L28-I76 HydrophobicContact CD1-CG1 3.59Å; L28-Y79 HydrophobicContact CB-CD2 4.39Å; L28-Y79 HydrophobicContact CD2-CD1 3.88Å; L28-Y79 HydrophobicContact CD2-CD2 4.09Å; L28-Y79 HydrophobicContact CD2-CG 3.53Å; L28-F81 HydrophobicContact CD2-CD2 3.95Å; L28-F81 HydrophobicContact CD2-CE2 3.76Å
29F97.2Very high92.4Very high5 Ų567 Ų672%0.02236%0.358CS..THydrogen-bonded Turntrans52.936.6-177.1-56.4-60.5000114I5 Q9 I10 H27 E31 W32 R33 F44 L46 L57 F63I5-F29 HydrophobicContact CG2-CE1 3.69Å; I5-F29 HydrophobicContact CG2-CZ 4.4Å; Q9-F29 WeakPolarHBondContact O-CA 3.47Å; Q9-F29 VanDerWaalsContact O-CD1 3.27Å; Q9-F29 WeakPolarHBondContact O-CD1 3.41Å; I10-F29 HydrophobicContact CB-CE1 4.19Å; I10-F29 HydrophobicContact CG1-CE1 3.68Å; I10-F29 HydrophobicContact CG1-CZ 4.08Å; I10-F29 PolarHBondContact O-N 2.82Å; H27-F29 PolarHBondContact O-N 3.47Å; F29-E31 VanDerWaalsContact C-N 3.34Å; F29-E31 PolarHBondContact O-N 2.94Å; F29-W32 HydrophobicContact CB-CE3 4.08Å; F29-W32 AromaticContact CD1-CE3 3.52Å; F29-W32 HydrophobicContact CD1-CE3 3.52Å; F29-W32 AromaticContact CD1-CZ3 3.47Å; F29-W32 HydrophobicContact CD1-CZ3 3.47Å; F29-W32 VanDerWaalsContact CD1-CZ3 3.47Å; F29-W32 HydrophobicContact CE1-CE3 4.25Å; F29-W32 AromaticContact CE1-CZ3 3.76Å; F29-W32 HydrophobicContact CE1-CZ3 3.76Å; F29-W32 AromaticContact CG-CE3 3.99Å; F29-W32 HydrophobicContact CG-CE3 3.99Å; F29-W32 HydrophobicContact CG-CZ3 4.33Å; F29-W32 PolarHBondContact O-N 3.41Å; F29-R33 HydrophobicContact CB-CG 4.21Å; F29-R33 WeakPolarHBondContact O-CB 3.5Å; F29-R33 WeakPolarHBondContact O-CG 3.34Å; F29-R33 PolarHBondContact O-N 3.28Å; F29-F44 HydrophobicContact CB-CE1 3.91Å; F29-F44 HydrophobicContact CB-CZ 3.84Å; F29-F44 HydrophobicContact CD2-CE1 4.32Å; F29-F44 HydrophobicContact CD2-CZ 4.12Å; F29-F44 HydrophobicContact CG-CE1 4.35Å; F29-F44 AromaticContact CG-CZ 3.99Å; F29-F44 HydrophobicContact CG-CZ 3.99Å; F29-L46 HydrophobicContact CD2-CD1 3.66Å; F29-L46 HydrophobicContact CE2-CD1 4.21Å; F29-L57 HydrophobicContact CE2-CD2 3.97Å; F29-L57 HydrophobicContact CZ-CD2 4.07Å; F29-F63 HydrophobicContact CZ-CE2 4.2Å; F29-F63 HydrophobicContact CZ-CZ 4.22Å
30D96.3Very high93.4Very high38 Ų3863.9 Ų63.920%0.20334%0.34CS..Hα-helixtrans-48.5-50.9-174.1-164.785.9000112.9P12 F15 H27 L28 W32 R33 F34P12-D30 HydrophobicContact CG-CB 4.13Å; F15-D30 HydrophobicContact CE2-CB 3.83Å; F15-D30 HydrophobicContact CZ-CB 4.38Å; F15-D30 WeakPolarHBondContact CZ-OD2 3.46Å; H27-D30 IonicContact ND1-OD1 3.21Å; H27-D30 WeakPolarHBondContact O-CB 3.27Å; H27-D30 PolarHBondContact O-N 2.83Å; L28-D30 PolarHBondContact O-N 3.29Å; D30-W32 PolarHBondContact O-N 3.09Å; D30-W32 VanDerWaalsContact O-N 3.11Å; D30-R33 PolarHBondContact O-N 3.47Å; D30-F34 HydrophobicContact CB-CD2 4.49Å; D30-F34 PolarHBondContact O-N 2.96Å; D30-F34 WeakPolarHBondContact OD1-CD2 3.41Å
31E96Very high94.2Very high135 Ų13560.6 Ų60.663%0.63132%0.323SS*.Hα-helixtrans-62.9-19.9-179-64.9-174.917600114.1P12 F29P12-E31 HydrophobicContact CG-CG 4.12Å; F29-E31 VanDerWaalsContact C-N 3.34Å; F29-E31 PolarHBondContact O-N 2.94Å
32W96.6Very high95Very high59 Ų5960.3 Ų60.322%0.22333%0.333CS..Hα-helixtrans-100.6-31.4176.4-62.1-21.5000112.6I5 Q9 F29 D30 N41 F44I5-W32 HydrophobicContact CB-CH2 4.5Å; I5-W32 HydrophobicContact CD1-CH2 4.17Å; I5-W32 HydrophobicContact CD1-CZ3 4.06Å; I5-W32 HydrophobicContact CG1-CH2 4.02Å; I5-W32 HydrophobicContact CG1-CZ3 4.39Å; I5-W32 HydrophobicContact CG2-CH2 4.02Å; I5-W32 HydrophobicContact CG2-CZ3 4.16Å; Q9-W32 HydrophobicContact CB-CH2 3.85Å; Q9-W32 HydrophobicContact CB-CZ2 3.95Å; Q9-W32 HydrophobicContact CB-CZ3 4.47Å; Q9-W32 HydrophobicContact CG-CH2 4.23Å; Q9-W32 HydrophobicContact CG-CZ2 3.89Å; F29-W32 HydrophobicContact CB-CE3 4.08Å; F29-W32 AromaticContact CD1-CE3 3.52Å; F29-W32 HydrophobicContact CD1-CE3 3.52Å; F29-W32 AromaticContact CD1-CZ3 3.47Å; F29-W32 HydrophobicContact CD1-CZ3 3.47Å; F29-W32 VanDerWaalsContact CD1-CZ3 3.47Å; F29-W32 HydrophobicContact CE1-CE3 4.25Å; F29-W32 AromaticContact CE1-CZ3 3.76Å; F29-W32 HydrophobicContact CE1-CZ3 3.76Å; F29-W32 AromaticContact CG-CE3 3.99Å; F29-W32 HydrophobicContact CG-CE3 3.99Å; F29-W32 HydrophobicContact CG-CZ3 4.33Å; F29-W32 PolarHBondContact O-N 3.41Å; D30-W32 PolarHBondContact O-N 3.09Å; D30-W32 VanDerWaalsContact O-N 3.11Å; W32-N41 WeakPolarHBondContact O-CB 3.28Å; W32-N41 PolarHBondContact O-ND2 3.1Å; W32-F44 HydrophobicContact CB-CD1 4.42Å; W32-F44 HydrophobicContact CB-CD2 3.59Å; W32-F44 HydrophobicContact CB-CE1 4.36Å; W32-F44 HydrophobicContact CB-CE2 3.56Å; W32-F44 HydrophobicContact CB-CG 4.03Å; W32-F44 HydrophobicContact CB-CZ 3.96Å; W32-F44 HydrophobicContact CD2-CE2 4.05Å; W32-F44 HydrophobicContact CD2-CZ 4.48Å; W32-F44 AromaticContact CE3-CE2 3.58Å; W32-F44 HydrophobicContact CE3-CE2 3.58Å; W32-F44 AromaticContact CE3-CZ 3.74Å; W32-F44 HydrophobicContact CE3-CZ 3.74Å; W32-F44 HydrophobicContact CG-CD2 4.41Å; W32-F44 HydrophobicContact CG-CE2 4.11Å; W32-F44 VanDerWaalsContact O-CB 3.3Å; W32-F44 WeakPolarHBondContact O-CB 3.45Å
33R96.7Very high95.4Very high23 Ų2362.7 Ų62.79%0.08735%0.352CS..Hα-helixtrans-82.4-24.5-176.4-78.7175.372.8-156-10113.8G25 L28 F29 D30 P40 N41 F44 L46 N47 Y79G25-R33 PolarHBondContact O-NH1 2.91Å; L28-R33 WeakPolarHBondContact O-CD 3.24Å; L28-R33 PolarHBondContact O-NH1 3.14Å; F29-R33 HydrophobicContact CB-CG 4.21Å; F29-R33 WeakPolarHBondContact O-CB 3.5Å; F29-R33 WeakPolarHBondContact O-CG 3.34Å; F29-R33 PolarHBondContact O-N 3.28Å; D30-R33 PolarHBondContact O-N 3.47Å; R33-P40 CarbonylContact O-C 3.53Å; R33-P40 WeakPolarHBondContact O-CA 3.46Å; R33-N41 PolarHBondContact O-N 3.35Å; R33-F44 HydrophobicContact CB-CD1 4.33Å; R33-F44 HydrophobicContact CG-CD1 3.31Å; R33-F44 HydrophobicContact CG-CE1 3.44Å; R33-F44 VanDerWaalsContact CG-CE1 3.44Å; R33-F44 HydrophobicContact CG-CG 4.38Å; R33-L46 HydrophobicContact CG-CB 4.4Å; R33-N47 PolarHBondContact O-ND2 3.09Å; R33-Y79 VanDerWaalsContact CZ-CE2 3.45Å
34F97.5Very high95.7Very high59 Ų5963 Ų6326%0.25935%0.347SS..BIsolated β-bridgetrans-120.4141.6-177.1-57-72.7000110.8D30 S39D30-F34 HydrophobicContact CB-CD2 4.49Å; D30-F34 PolarHBondContact O-N 2.96Å; D30-F34 WeakPolarHBondContact OD1-CD2 3.41Å; F34-S39 CarbonylContact C-O 3.57Å; F34-S39 WeakPolarHBondContact CA-O 3.46Å
35L96.9Very high95.7Very high76 Ų7667.5 Ų67.540%0.39837%0.37SS..  trans-77.6169.3168.8-59.3179.6000109.4D37 G38 S39 N41L35-D37 WeakPolarHBondContact CB-OD1 3.23Å; L35-D37 PolarHBondContact O-N 3.28Å; L35-D37 VanDerWaalsContact O-N 3.12Å; L35-G38 WeakPolarHBondContact O-CA 3.22Å; L35-G38 PolarHBondContact O-N 3.23Å; L35-S39 PolarHBondContact N-O 2.77Å; L35-N41 HydrophobicContact CD2-CB 3.78Å; L35-N41 HydrophobicContact CG-CB 4.12Å
36E94.5Very high95.8Very high212 Ų21268.4 Ų68.499%0.99137%0.374SS*.THydrogen-bonded Turntrans-58.7-26.4-179.6-65.2-175170.200113.5G38E36-G38 PolarHBondContact O-N 3.25Å
37D95.6Very high95.9Very high125 Ų12564.5 Ų64.567%0.66836%0.359SS*.THydrogen-bonded Turntrans-81.7-0.7175.870.7-3.7000113.7L35 S39L35-D37 WeakPolarHBondContact CB-OD1 3.23Å; L35-D37 PolarHBondContact O-N 3.28Å; L35-D37 VanDerWaalsContact O-N 3.12Å; D37-S39 VanDerWaalsContact C-N 3.32Å; D37-S39 VanDerWaalsContact OD1-CB 3.24Å; D37-S39 WeakPolarHBondContact OD1-CB 3.42Å; D37-S39 PolarHBondContact OD1-N 3.24Å; D37-S39 PolarHBondContact OD1-OG 3.18Å; D37-S39 PolarHBondContact OD2-OG 3.01Å
38G93.5Very high95.9Very high50 Ų5063.7 Ų63.752%0.51536%0.358SS..SBendtrans82.90.3-17800000114.8L35 E36L35-G38 WeakPolarHBondContact O-CA 3.22Å; L35-G38 PolarHBondContact O-N 3.23Å; E36-G38 PolarHBondContact O-N 3.25Å
39S96.6Very high95.8Very high41 Ų4168.9 Ų68.929%0.28739%0.391SS..  trans-76.7151.7176.169.20000111.8F34 L35 D37 N41F34-S39 CarbonylContact C-O 3.57Å; F34-S39 WeakPolarHBondContact CA-O 3.46Å; L35-S39 PolarHBondContact N-O 2.77Å; D37-S39 VanDerWaalsContact C-N 3.32Å; D37-S39 VanDerWaalsContact OD1-CB 3.24Å; D37-S39 WeakPolarHBondContact OD1-CB 3.42Å; D37-S39 PolarHBondContact OD1-N 3.24Å; D37-S39 PolarHBondContact OD1-OG 3.18Å; D37-S39 PolarHBondContact OD2-OG 3.01Å; S39-N41 PolarHBondContact O-N 3.25Å
40P96.8Very high95.7Very high80 Ų8074.6 Ų74.652%0.51942%0.418SS..BIsolated β-bridgetrans-61.5126.2178.1-22.933.8000112.2R33 P42 N47R33-P40 CarbonylContact O-C 3.53Å; R33-P40 WeakPolarHBondContact O-CA 3.46Å; P40-P42 VanDerWaalsContact O-CD 3.29Å; P40-P42 WeakPolarHBondContact O-CD 3.26Å; P40-N47 HydrophobicContact CB-CB 4.33Å
41N97.5Very high95.6Very high36 Ų3676.4 Ų76.419%0.19342%0.422CS..  trans-67.8112.3174.4178.16.7000110.5W32 R33 L35 S39 A43 F44 N47W32-N41 WeakPolarHBondContact O-CB 3.28Å; W32-N41 PolarHBondContact O-ND2 3.1Å; R33-N41 PolarHBondContact O-N 3.35Å; L35-N41 HydrophobicContact CD2-CB 3.78Å; L35-N41 HydrophobicContact CG-CB 4.12Å; S39-N41 PolarHBondContact O-N 3.25Å; N41-A43 PolarHBondContact O-N 3.28Å; N41-A43 WeakPolarHBondContact OD1-CB 3.25Å; N41-A43 PolarHBondContact OD1-N 2.83Å; N41-F44 HydrophobicContact CB-CB 4.49Å; N41-F44 PolarHBondContact O-N 3.03Å; N41-N47 PolarHBondContact N-ND2 2.9Å; N41-N47 PolarHBondContact O-ND2 3.3Å
42P95.5Very high95.3Very high111 Ų11177 Ų7772%0.72142%0.423SS*.THydrogen-bonded Turntrans-69.1-17.1-176.729.5-35.9000113.2P40 F44P40-P42 VanDerWaalsContact O-CD 3.29Å; P40-P42 WeakPolarHBondContact O-CD 3.26Å; P42-F44 VanDerWaalsContact C-N 3.29Å
43A95.3Very high95.1Very high92 Ų9280.7 Ų80.776%0.7645%0.447SS*.THydrogen-bonded Turntrans-78.1-14.5178.100000113N41N41-A43 PolarHBondContact O-N 3.28Å; N41-A43 WeakPolarHBondContact OD1-CB 3.25Å; N41-A43 PolarHBondContact OD1-N 2.83Å
44F95.5Very high95Very high31 Ų3181.4 Ų81.414%0.13646%0.458CS..SBendtrans-94.9128.4-177.3-167.1-107.9000111.8F29 W32 R33 N41 P42 L46 N47F29-F44 HydrophobicContact CB-CE1 3.91Å; F29-F44 HydrophobicContact CB-CZ 3.84Å; F29-F44 HydrophobicContact CD2-CE1 4.32Å; F29-F44 HydrophobicContact CD2-CZ 4.12Å; F29-F44 HydrophobicContact CG-CE1 4.35Å; F29-F44 AromaticContact CG-CZ 3.99Å; F29-F44 HydrophobicContact CG-CZ 3.99Å; W32-F44 HydrophobicContact CB-CD1 4.42Å; W32-F44 HydrophobicContact CB-CD2 3.59Å; W32-F44 HydrophobicContact CB-CE1 4.36Å; W32-F44 HydrophobicContact CB-CE2 3.56Å; W32-F44 HydrophobicContact CB-CG 4.03Å; W32-F44 HydrophobicContact CB-CZ 3.96Å; W32-F44 HydrophobicContact CD2-CE2 4.05Å; W32-F44 HydrophobicContact CD2-CZ 4.48Å; W32-F44 AromaticContact CE3-CE2 3.58Å; W32-F44 HydrophobicContact CE3-CE2 3.58Å; W32-F44 AromaticContact CE3-CZ 3.74Å; W32-F44 HydrophobicContact CE3-CZ 3.74Å; W32-F44 HydrophobicContact CG-CD2 4.41Å; W32-F44 HydrophobicContact CG-CE2 4.11Å; W32-F44 VanDerWaalsContact O-CB 3.3Å; W32-F44 WeakPolarHBondContact O-CB 3.45Å; R33-F44 HydrophobicContact CB-CD1 4.33Å; R33-F44 HydrophobicContact CG-CD1 3.31Å; R33-F44 HydrophobicContact CG-CE1 3.44Å; R33-F44 VanDerWaalsContact CG-CE1 3.44Å; R33-F44 HydrophobicContact CG-CG 4.38Å; N41-F44 HydrophobicContact CB-CB 4.49Å; N41-F44 PolarHBondContact O-N 3.03Å; P42-F44 VanDerWaalsContact C-N 3.29Å; F44-L46 HydrophobicContact CD1-CB 3.85Å; F44-L46 HydrophobicContact CD1-CG 4.15Å; F44-L46 HydrophobicContact CE1-CB 3.71Å; F44-L46 HydrophobicContact CE1-CD1 3.87Å; F44-L46 HydrophobicContact CE1-CG 3.53Å; F44-L46 HydrophobicContact CZ-CG 4.31Å; F44-L46 PolarHBondContact O-N 3.35Å; F44-L46 VanDerWaalsContact O-N 3.1Å; F44-N47 WeakPolarHBondContact O-CB 3.37Å; F44-N47 PolarHBondContact O-N 2.75Å
45I94.1Very high94.9Very high94 Ų9481.5 Ų81.548%0.48246%0.463SS..G310 helixtrans-59.6-29.3-168.5-16960.6000114.3N47 A48 R51I45-N47 PolarHBondContact O-N 3.37Å; I45-A48 HydrophobicContact CD1-CB 4.06Å; I45-A48 WeakPolarHBondContact O-CB 3.37Å; I45-A48 PolarHBondContact O-N 3.14Å; I45-A48 VanDerWaalsContact O-N 3.1Å; I45-R51 HydrophobicContact CD1-CG 3.97Å; I45-R51 HydrophobicContact CG1-CG 4.29Å
46L94Very high94.9Very high21 Ų2179.4 Ų79.411%0.1145%0.452CS..G310 helixtrans-70.9-15177.8-61.7-164.4000113.6L28 F29 R33 F44 Y79 F81L28-L46 HydrophobicContact CD2-CD1 4.16Å; F29-L46 HydrophobicContact CD2-CD1 3.66Å; F29-L46 HydrophobicContact CE2-CD1 4.21Å; R33-L46 HydrophobicContact CG-CB 4.4Å; F44-L46 HydrophobicContact CD1-CB 3.85Å; F44-L46 HydrophobicContact CD1-CG 4.15Å; F44-L46 HydrophobicContact CE1-CB 3.71Å; F44-L46 HydrophobicContact CE1-CD1 3.87Å; F44-L46 HydrophobicContact CE1-CG 3.53Å; F44-L46 HydrophobicContact CZ-CG 4.31Å; F44-L46 PolarHBondContact O-N 3.35Å; F44-L46 VanDerWaalsContact O-N 3.1Å; L46-Y79 HydrophobicContact CD1-CE1 4.19Å; L46-Y79 PolarHBondContact O-OH 2.91Å; L46-F81 HydrophobicContact CD1-CE2 4.07Å; L46-F81 HydrophobicContact CD1-CZ 4.27Å; L46-F81 HydrophobicContact CD2-CE2 4.28Å; L46-F81 HydrophobicContact CD2-CZ 3.65Å
47N95.9Very high95.1Very high36 Ų3670.3 Ų70.319%0.19341%0.41CS..G310 helixtrans-94.6-2.6173-62.2-31.9000112.6R33 P40 N41 F44 I45 P49R33-N47 PolarHBondContact O-ND2 3.09Å; P40-N47 HydrophobicContact CB-CB 4.33Å; N41-N47 PolarHBondContact N-ND2 2.9Å; N41-N47 PolarHBondContact O-ND2 3.3Å; F44-N47 WeakPolarHBondContact O-CB 3.37Å; F44-N47 PolarHBondContact O-N 2.75Å; I45-N47 PolarHBondContact O-N 3.37Å; N47-P49 WeakPolarHBondContact O-CD 3.39Å
48A95Very high95.2Very high14 Ų1466.1 Ų66.112%0.11639%0.387CS..  trans-69118.5177.500000109.7I45 E50 R51 K52I45-A48 HydrophobicContact CD1-CB 4.06Å; I45-A48 WeakPolarHBondContact O-CB 3.37Å; I45-A48 PolarHBondContact O-N 3.14Å; I45-A48 VanDerWaalsContact O-N 3.1Å; A48-E50 PolarHBondContact O-N 2.84Å; A48-E50 VanDerWaalsContact O-N 3.15Å; A48-R51 HydrophobicContact CB-CB 4.37Å; A48-R51 HydrophobicContact CB-CG 4.28Å; A48-R51 PolarHBondContact O-N 3.39Å; A48-K52 PolarHBondContact O-N 3.23Å
49P94.7Very high95.4Very high109 Ų10963.9 Ų63.971%0.70836%0.364SS*.G310 helixtrans-56.5-33.9-174.3-27.335.5000114.2N47 R51 K52N47-P49 WeakPolarHBondContact O-CD 3.39Å; P49-R51 VanDerWaalsContact C-N 3.26Å; P49-R51 PolarHBondContact O-N 2.85Å; P49-K52 VanDerWaalsContact O-CB 3.22Å; P49-K52 WeakPolarHBondContact O-CB 3.34Å; P49-K52 PolarHBondContact O-N 3.38Å
50E94.8Very high95.4Very high124 Ų12461.9 Ų61.958%0.57935%0.35SS*.G310 helixtrans-69.3-22.2178.268.4-82.8-164.200113.2A48 A120A48-E50 PolarHBondContact O-N 2.84Å; A48-E50 VanDerWaalsContact O-N 3.15Å; E50-A120 HydrophobicContact CB-CB 3.99Å; E50-A120 HydrophobicContact CG-CB 4.03Å; E50-A120 VanDerWaalsContact O-CB 3.28Å; E50-A120 WeakPolarHBondContact O-CB 3.27Å
51R93.9Very high95.5Very high76 Ų7661.3 Ų61.329%0.28734%0.34SS..G310 helixtrans-988.7176.6-61.2-59.8-172.8170.22.2112.8I45 A48 P49 A54 I118I45-R51 HydrophobicContact CD1-CG 3.97Å; I45-R51 HydrophobicContact CG1-CG 4.29Å; A48-R51 HydrophobicContact CB-CB 4.37Å; A48-R51 HydrophobicContact CB-CG 4.28Å; A48-R51 PolarHBondContact O-N 3.39Å; P49-R51 VanDerWaalsContact C-N 3.26Å; P49-R51 PolarHBondContact O-N 2.85Å; R51-A54 VanDerWaalsContact O-CB 3.23Å; R51-A54 WeakPolarHBondContact O-CB 3.43Å; R51-A54 PolarHBondContact O-N 2.96Å; R51-I118 PolarHBondContact NH1-O 3.49Å; R51-I118 PolarHBondContact NH2-O 2.74Å
52K91.5Very high95.5Very high149 Ų14962.2 Ų62.265%0.64835%0.345SS*.THydrogen-bonded Turntrans-57.5142.2175.4-168.6-175.2172.7-173.60109.9A48 P49 A54A48-K52 PolarHBondContact O-N 3.23Å; P49-K52 VanDerWaalsContact O-CB 3.22Å; P49-K52 WeakPolarHBondContact O-CB 3.34Å; P49-K52 PolarHBondContact O-N 3.38Å; K52-A54 PolarHBondContact O-N 2.76Å
53D90.7Very high95.6Very high135 Ų13556.9 Ų56.972%0.72231%0.311SS*.THydrogen-bonded Turntrans64.514.2180-47-44000114.6T55D53-T55 PolarHBondContact O-N 3.36Å
54A94.5Very high95.7Very high39 Ų3952.5 Ų52.532%0.32227%0.274SS..  trans-57.4133.1171.500000111.1R51 K52 F81R51-A54 VanDerWaalsContact O-CB 3.23Å; R51-A54 WeakPolarHBondContact O-CB 3.43Å; R51-A54 PolarHBondContact O-N 2.96Å; K52-A54 PolarHBondContact O-N 2.76Å; A54-F81 HydrophobicContact CB-CE1 4.42Å; A54-F81 WeakPolarHBondContact O-CE1 3.31Å
55T95.6Very high95.8Very high60 Ų6051.9 Ų51.937%0.36827%0.274SS..  trans-108.1-2-176.956.30000113.6D53 K82 A83D53-T55 PolarHBondContact O-N 3.36Å; T55-K82 HydrophobicContact CG2-CD 4.48Å; T55-K82 PolarHBondContact O-N 3.15Å; T55-A83 PolarHBondContact O-N 2.74Å
56I97.4Very high95.7Very high33 Ų3350.7 Ų50.717%0.16928%0.284CS..EExtended strand (participates in β ladder)trans-123.2124.6178.3-58.9171.1000108.7I58 I85 I124 I126I56-I58 HydrophobicContact CG2-CG1 4.3Å; I56-I85 HydrophobicContact CG2-CD1 3.77Å; I56-I85 HydrophobicContact CG2-CG1 3.96Å; I56-I124 HydrophobicContact CD1-CB 4.01Å; I56-I124 HydrophobicContact CD1-CG2 3.84Å; I56-I126 HydrophobicContact CD1-CD1 3.68Å; I56-I126 HydrophobicContact CD1-CG1 3.89Å; I56-I126 HydrophobicContact CG1-CD1 3.86Å; I56-I126 HydrophobicContact CG2-CD1 4.37Å
57L97.8Very high95.5Very high20 Ų2052.6 Ų52.611%0.10530%0.3CS..EExtended strand (participates in β ladder)trans-98.5130.9172.8-179.663.7000109.5F29 F63 F81 A83 V84 I85F29-L57 HydrophobicContact CE2-CD2 3.97Å; F29-L57 HydrophobicContact CZ-CD2 4.07Å; L57-F63 HydrophobicContact CD2-CE2 4.18Å; L57-F63 HydrophobicContact CD2-CZ 3.79Å; L57-F81 HydrophobicContact CB-CD1 3.79Å; L57-F81 HydrophobicContact CB-CD2 4.43Å; L57-F81 HydrophobicContact CB-CE1 3.84Å; L57-F81 HydrophobicContact CB-CE2 4.45Å; L57-F81 HydrophobicContact CB-CG 4.11Å; L57-F81 HydrophobicContact CB-CZ 4.18Å; L57-F81 HydrophobicContact CD1-CE1 4.45Å; L57-F81 HydrophobicContact CD1-CE2 4.46Å; L57-F81 HydrophobicContact CD1-CZ 4.11Å; L57-A83 PolarHBondContact N-O 3.24Å; L57-V84 HydrophobicContact CB-CG1 4.41Å; L57-V84 HydrophobicContact CB-CG2 4.32Å; L57-V84 HydrophobicContact CD2-CG1 4.31Å; L57-V84 HydrophobicContact CD2-CG2 4.33Å; L57-V84 HydrophobicContact CG-CG1 4.4Å; L57-V84 CarbonylContact O-C 3.58Å; L57-V84 VanDerWaalsContact O-CA 3.32Å; L57-V84 WeakPolarHBondContact O-CA 3.44Å; L57-I85 PolarHBondContact O-N 2.84Å
58I98.1Very high95.2Very high37 Ų3755.2 Ų55.219%0.1932%0.321CS..EExtended strand (participates in β ladder)trans-113.5127.3176.4-56.7167.5000109.1M1 I56 I85 R112 L115 I124M1-I58 HydrophobicContact SD-CG2 4.21Å; I56-I58 HydrophobicContact CG2-CG1 4.3Å; I58-I85 CarbonylContact C-O 3.59Å; I58-I85 WeakPolarHBondContact CA-O 3.37Å; I58-I85 HydrophobicContact CG1-CB 4.39Å; I58-R112 HydrophobicContact CG2-CB 4.26Å; I58-L115 HydrophobicContact CD1-CB 3.64Å; I58-L115 WeakPolarHBondContact CD1-O 3.31Å; I58-I124 HydrophobicContact CD1-CD1 4.34Å
59S97.7Very high95.1Very high3 Ų355.7 Ų55.72%0.02132%0.32CS..  trans-132.5172.7-174.9-164.20000113N2 I5 F63 I85 R112N2-S59 PolarHBondContact O-OG 3.12Å; I5-S59 VanDerWaalsContact CD1-OG 3.29Å; I5-S59 WeakPolarHBondContact CD1-OG 3.29Å; S59-F63 WeakPolarHBondContact OG-CD2 3.18Å; S59-I85 PolarHBondContact N-O 3.3Å; S59-R112 WeakPolarHBondContact O-CD 3.49Å; S59-R112 PolarHBondContact O-NH1 3.41Å
60G97.7Very high95Very high0 Ų053.6 Ų53.60%030%0.3CS..  trans-75.3-151.4174.600000114.2M1 N2 D3 A86 G87M1-G60 VanDerWaalsContact CG-N 3.34Å; N2-G60 VanDerWaalsContact O-CA 3.26Å; N2-G60 WeakPolarHBondContact O-CA 3.46Å; N2-G60 PolarHBondContact O-N 3.47Å; D3-G60 WeakPolarHBondContact OD1-CA 3.46Å; G60-A86 WeakPolarHBondContact O-CB 3.02Å; G60-G87 PolarHBondContact O-N 3.01Å
61E98Very high95Very high67 Ų6749.8 Ų49.831%0.31328%0.282SS..SBendtrans-78.3158.7171.8-63.2-58.9150.900112.4D3 N4 F63 G87 S88 R112D3-E61 CarbonylContact C-O 3.57Å; D3-E61 WeakPolarHBondContact CA-O 3.24Å; D3-E61 HydrophobicContact CB-CB 4.38Å; D3-E61 PolarHBondContact OD1-N 3.37Å; N4-E61 PolarHBondContact N-O 2.88Å; E61-F63 PolarHBondContact O-N 3.35Å; E61-G87 WeakPolarHBondContact OE1-CA 3.35Å; E61-G87 WeakPolarHBondContact OE2-CA 3.46Å; E61-S88 WeakPolarHBondContact OE2-CB 3.4Å; E61-S88 PolarHBondContact OE2-N 3.45Å; E61-S88 PolarHBondContact OE2-OG 3.4Å; E61-R112 IonicContact OE1-CZ 2.91Å; E61-R112 IonicContact OE1-NH2 3.58Å; E61-R112 PolarHBondContact OE1-NH2 2.8Å
62N97.4Very high95.2Very high55 Ų5546.1 Ų46.129%0.29427%0.269SS..SBendtrans53.946.4169.7-168.630.9000114.3N4 S88N4-N62 WeakPolarHBondContact OD1-CB 3.4Å; N4-N62 PolarHBondContact OD1-ND2 2.92Å; N62-S88 PolarHBondContact N-O 3.08Å; N62-S88 PolarHBondContact N-OG 3.33Å
63F98.3Very high95.4Very high0 Ų039 Ų390%024%0.238CC..BIsolated β-bridgetrans-73.6141-179.9-172.1-95.4000112.4I5 I10 F29 L57 S59 E61 S65 I76 V84 A86 S88 Y89 S90 F93I5-F63 HydrophobicContact CB-CD2 3.7Å; I5-F63 HydrophobicContact CB-CE2 3.94Å; I5-F63 HydrophobicContact CD1-CD2 4.07Å; I5-F63 HydrophobicContact CD1-CE2 3.97Å; I5-F63 HydrophobicContact CG1-CD2 4.28Å; I5-F63 HydrophobicContact CG2-CD2 4.05Å; I5-F63 HydrophobicContact CG2-CE2 3.76Å; I5-F63 CarbonylContact O-C 3.56Å; I10-F63 HydrophobicContact CD1-CD1 4.5Å; I10-F63 HydrophobicContact CD1-CE1 3.85Å; I10-F63 HydrophobicContact CD1-CE2 4.31Å; I10-F63 HydrophobicContact CD1-CZ 3.75Å; I10-F63 HydrophobicContact CG1-CE2 4.48Å; I10-F63 HydrophobicContact CG1-CZ 4.11Å; F29-F63 HydrophobicContact CZ-CE2 4.2Å; F29-F63 HydrophobicContact CZ-CZ 4.22Å; L57-F63 HydrophobicContact CD2-CE2 4.18Å; L57-F63 HydrophobicContact CD2-CZ 3.79Å; S59-F63 WeakPolarHBondContact OG-CD2 3.18Å; E61-F63 PolarHBondContact O-N 3.35Å; F63-S65 VanDerWaalsContact C-N 3.34Å; F63-I76 HydrophobicContact CE1-CD1 3.75Å; F63-I76 HydrophobicContact CZ-CD1 3.82Å; F63-V84 HydrophobicContact CD1-CG1 3.97Å; F63-V84 HydrophobicContact CE1-CG1 3.85Å; F63-V84 HydrophobicContact CE1-CG2 4.28Å; F63-V84 HydrophobicContact CG-CG1 4.4Å; F63-V84 HydrophobicContact CZ-CG1 4.19Å; F63-A86 HydrophobicContact CB-CB 3.88Å; F63-S88 PolarHBondContact N-O 3.44Å; F63-Y89 HydrophobicContact CB-CD1 3.96Å; F63-Y89 HydrophobicContact CB-CE1 4.13Å; F63-Y89 AromaticContact CD1-CD1 3.94Å; F63-Y89 HydrophobicContact CD1-CD1 3.94Å; F63-Y89 AromaticContact CD1-CE1 3.82Å; F63-Y89 HydrophobicContact CD1-CE1 3.82Å; F63-Y89 HydrophobicContact CG-CD1 4.43Å; F63-Y89 HydrophobicContact CG-CE1 4.33Å; F63-Y89 VanDerWaalsContact O-CA 3.31Å; F63-Y89 WeakPolarHBondContact O-CA 3.46Å; F63-S90 PolarHBondContact O-N 3.04Å; F63-S90 VanDerWaalsContact O-N 3.12Å; F63-F93 HydrophobicContact CD1-CD1 4.14Å; F63-F93 AromaticContact CD1-CE1 3.59Å; F63-F93 HydrophobicContact CD1-CE1 3.59Å; F63-F93 AromaticContact CD1-CZ 3.92Å; F63-F93 HydrophobicContact CD1-CZ 3.92Å; F63-F93 AromaticContact CE1-CE1 3.68Å; F63-F93 HydrophobicContact CE1-CE1 3.68Å; F63-F93 HydrophobicContact CE1-CE2 4.23Å; F63-F93 AromaticContact CE1-CZ 3.51Å; F63-F93 HydrophobicContact CE1-CZ 3.51Å
64G97.6Very high95.6Very high0 Ų034 Ų340%021%0.209CC..THydrogen-bonded Turntrans70.829.618000000113.2I5 S90 F93I5-G64 WeakPolarHBondContact O-CA 3.36Å; I5-G64 PolarHBondContact O-N 3.21Å; G64-S90 WeakPolarHBondContact O-CB 3.37Å; G64-S90 PolarHBondContact O-OG 3.24Å; G64-F93 VanDerWaalsContact O-CB 3.23Å; G64-F93 WeakPolarHBondContact O-CB 3.3Å
65S96.5Very high95.7Very high18 Ų1832.1 Ų32.113%0.12619%0.193CC..BIsolated β-bridgetrans-72.3176.1177.265.50000112.9I5 D6 T7 F63I5-S65 PolarHBondContact O-N 2.83Å; D6-S65 CarbonylContact C-O 3.1Å; D6-S65 WeakPolarHBondContact CA-O 3.37Å; D6-S65 WeakPolarHBondContact CB-O 3.29Å; T7-S65 WeakPolarHBondContact CG2-O 3.36Å; T7-S65 PolarHBondContact N-O 2.78Å; T7-S65 PolarHBondContact OG1-O 2.99Å; F63-S65 VanDerWaalsContact C-N 3.34Å
66G92.4Very high95.8Very high68 Ų6829.2 Ų29.270%0.70118%0.176SC*.SBendtrans88-131179.100000113.8
67S90.4Very high95.7Very high62 Ų6230.5 Ų30.543%0.43418%0.181SC..SBendtrans-69.4151.5-170.6-67.10000113.6T7 R69T7-S67 WeakPolarHBondContact CG2-O 3.41Å; T7-S67 PolarHBondContact OG1-N 3.11Å; T7-S67 VanDerWaalsContact OG1-N 3.09Å; T7-S67 PolarHBondContact OG1-O 2.82Å; S67-R69 PolarHBondContact O-N 2.85Å
68S90.3Very high95.5Very high91 Ų9132.9 Ų32.964%0.63619%0.194SC*.  trans-71.372.7171.6-179.40000111.9I92S68-I92 WeakPolarHBondContact OG-CG2 3.49Å
69R91.4Very high95.4Very high23 Ų2334.5 Ų34.59%0.08720%0.198CC..  trans-115.596.2-170.4-172.1178.2-59.81634.9111.4T7 D8 I11 L16 S67 H71 A72T7-R69 HydrophobicContact CG2-CB 4.16Å; T7-R69 PolarHBondContact O-NH1 3.21Å; T7-R69 VanDerWaalsContact O-NH1 3.08Å; D8-R69 IonicContact OD1-CZ 2.68Å; D8-R69 IonicContact OD1-NH1 2.96Å; D8-R69 PolarHBondContact OD1-NH1 3.2Å; D8-R69 IonicContact OD1-NH2 2.8Å; D8-R69 PolarHBondContact OD1-NH2 3.27Å; D8-R69 IonicContact OD2-NH2 3.23Å; I11-R69 PolarHBondContact O-NH1 3.31Å; L16-R69 HydrophobicContact CD1-CG 4.19Å; L16-R69 VanDerWaalsContact CD1-NE 3.33Å; S67-R69 PolarHBondContact O-N 2.85Å; R69-H71 HydrophobicContact CG-CB 3.86Å; R69-H71 PolarHBondContact O-N 3.39Å; R69-A72 WeakPolarHBondContact O-CB 3.15Å; R69-A72 PolarHBondContact O-N 3.28Å; R69-A72 VanDerWaalsContact O-N 3.11Å
70E93.9Very high95.3Very high65 Ų6536.1 Ų36.130%0.30422%0.215SC..THydrogen-bonded Turntrans-59.8-32.5176.2-163.1177.2-172.600112.6A72 A73 W74 N96 N100E70-A72 PolarHBondContact O-N 2.81Å; E70-A73 WeakPolarHBondContact O-CB 3.33Å; E70-A73 PolarHBondContact O-N 3.36Å; E70-W74 HydrophobicContact CB-CZ2 4.21Å; E70-W74 HydrophobicContact CG-CZ2 3.82Å; E70-W74 PolarHBondContact O-N 3.17Å; E70-N96 HydrophobicContact CG-CB 4.18Å; E70-N100 WeakPolarHBondContact CG-ND2 3.42Å; E70-N100 PolarHBondContact OE1-ND2 3.35Å; E70-N100 PolarHBondContact OE1-OD1 3.07Å
71H94.7Very high95.3Very high44 Ų4436.4 Ų36.420%0.20422%0.216CC..Hα-helixtrans-51.7-26.1173.5-53.984.2000114.3I11 L16 F24 R69 W74 A75I11-H71 HydrophobicContact CG2-CB 4.4Å; L16-H71 HydrophobicContact CD2-CB 3.6Å; F24-H71 AromaticContact CE2-CD2 3.71Å; F24-H71 AromaticContact CZ-CD2 3.42Å; F24-H71 VanDerWaalsContact CZ-CD2 3.42Å; F24-H71 WeakPolarHBondContact CZ-CD2 3.35Å; R69-H71 HydrophobicContact CG-CB 3.86Å; R69-H71 PolarHBondContact O-N 3.39Å; H71-W74 HydrophobicContact CB-CE3 4.22Å; H71-W74 AromaticContact CD2-CE3 3.52Å; H71-W74 AromaticContact CD2-CZ3 3.35Å; H71-W74 WeakPolarHBondContact CD2-CZ3 2.97Å; H71-W74 AromaticContact CG-CE3 3.9Å; H71-W74 AromaticContact CG-CZ3 3.91Å; H71-W74 AromaticContact NE2-CZ3 3.51Å; H71-W74 PolarHBondContact O-N 2.77Å; H71-A75 WeakPolarHBondContact O-CB 3.16Å; H71-A75 PolarHBondContact O-N 2.78Å
72A96.5Very high95.2Very high0 Ų040.2 Ų40.20%023%0.231CC..Hα-helixtrans-64.5-42.1174.700000111.6T7 I10 I11 R69 E70 I76 F93T7-A72 HydrophobicContact CG2-CB 3.88Å; I10-A72 HydrophobicContact CB-CB 4.23Å; I10-A72 HydrophobicContact CD1-CB 4.28Å; I10-A72 HydrophobicContact CG2-CB 3.83Å; I11-A72 HydrophobicContact CG2-CB 4.19Å; R69-A72 WeakPolarHBondContact O-CB 3.15Å; R69-A72 PolarHBondContact O-N 3.28Å; R69-A72 VanDerWaalsContact O-N 3.11Å; E70-A72 PolarHBondContact O-N 2.81Å; A72-I76 WeakPolarHBondContact O-CD1 3.49Å; A72-I76 VanDerWaalsContact O-CG1 3.3Å; A72-I76 WeakPolarHBondContact O-CG1 3.29Å; A72-I76 PolarHBondContact O-N 2.85Å; A72-F93 HydrophobicContact CB-CD2 4.2Å; A72-F93 HydrophobicContact CB-CE2 4.07Å
73A96.2Very high95.2Very high0 Ų037.7 Ų37.70%022%0.219CC..Hα-helixtrans-68.7-36.317500000111.5E70 Q77 F93 N96 L102E70-A73 WeakPolarHBondContact O-CB 3.33Å; E70-A73 PolarHBondContact O-N 3.36Å; A73-Q77 WeakPolarHBondContact O-CG 3.36Å; A73-Q77 PolarHBondContact O-N 3.35Å; A73-Q77 VanDerWaalsContact O-N 3.13Å; A73-F93 HydrophobicContact CB-CE2 4.45Å; A73-N96 HydrophobicContact CB-CB 4.49Å; A73-L102 HydrophobicContact CB-CD2 4.38Å
74W95.3Very high95.2Very high28 Ų2837.7 Ų37.711%0.10622%0.219CC..Hα-helixtrans-64.9-46.8175.1-57.4-18.2000111.8K21 F24 E70 H71 I76 Q77 D78 N100K21-W74 HydrophobicContact CB-CD2 4.34Å; K21-W74 HydrophobicContact CD-CZ2 4.4Å; K21-W74 HydrophobicContact CG-CD2 4.09Å; K21-W74 HydrophobicContact CG-CE3 4.35Å; K21-W74 HydrophobicContact CG-CH2 4.41Å; K21-W74 HydrophobicContact CG-CZ2 4.15Å; K21-W74 HydrophobicContact CG-CZ3 4.49Å; F24-W74 HydrophobicContact CD2-CB 4.28Å; F24-W74 HydrophobicContact CD2-CE3 4.1Å; F24-W74 AromaticContact CE2-CE3 3.71Å; F24-W74 HydrophobicContact CE2-CE3 3.71Å; F24-W74 HydrophobicContact CE2-CZ3 4.21Å; E70-W74 HydrophobicContact CB-CZ2 4.21Å; E70-W74 HydrophobicContact CG-CZ2 3.82Å; E70-W74 PolarHBondContact O-N 3.17Å; H71-W74 HydrophobicContact CB-CE3 4.22Å; H71-W74 AromaticContact CD2-CE3 3.52Å; H71-W74 AromaticContact CD2-CZ3 3.35Å; H71-W74 WeakPolarHBondContact CD2-CZ3 2.97Å; H71-W74 AromaticContact CG-CE3 3.9Å; H71-W74 AromaticContact CG-CZ3 3.91Å; H71-W74 AromaticContact NE2-CZ3 3.51Å; H71-W74 PolarHBondContact O-N 2.77Å; W74-I76 VanDerWaalsContact C-N 3.3Å; W74-I76 PolarHBondContact O-N 3.36Å; W74-Q77 PolarHBondContact O-N 2.85Å; W74-D78 WeakPolarHBondContact O-CB 3.44Å; W74-D78 PolarHBondContact O-N 3.2Å; W74-N100 VanDerWaalsContact NE1-CG 3.27Å; W74-N100 PolarHBondContact NE1-ND2 2.91Å; W74-N100 PolarHBondContact NE1-OD1 2.76Å
75A96.3Very high95.2Very high0 Ų037.7 Ų37.70%022%0.219CC..Hα-helixtrans-59.2-41.8178.800000112.1I11 F24 G25 L28 H71 Y79I11-A75 HydrophobicContact CB-CB 4.19Å; I11-A75 HydrophobicContact CD1-CB 3.93Å; F24-A75 HydrophobicContact CB-CB 3.93Å; G25-A75 WeakPolarHBondContact CA-O 3.36Å; L28-A75 HydrophobicContact CB-CB 4.44Å; L28-A75 HydrophobicContact CD1-CB 4.13Å; H71-A75 WeakPolarHBondContact O-CB 3.16Å; H71-A75 PolarHBondContact O-N 2.78Å; A75-Y79 WeakPolarHBondContact O-CB 3.49Å; A75-Y79 PolarHBondContact O-N 2.8Å; A75-Y79 VanDerWaalsContact O-N 3.07Å
76I97.5Very high95.3Very high0 Ų036.9 Ų36.90%021%0.213CC..Hα-helixtrans-62.9-46.4177.5-69.8167000110.6I10 L28 F63 A72 W74 F81 V84 F93 L102I10-I76 HydrophobicContact CD1-CD1 4.35Å; I10-I76 HydrophobicContact CG2-CD1 3.94Å; I10-I76 HydrophobicContact CG2-CG1 3.94Å; L28-I76 HydrophobicContact CD1-CB 4.46Å; L28-I76 HydrophobicContact CD1-CG1 3.59Å; F63-I76 HydrophobicContact CE1-CD1 3.75Å; F63-I76 HydrophobicContact CZ-CD1 3.82Å; A72-I76 WeakPolarHBondContact O-CD1 3.49Å; A72-I76 VanDerWaalsContact O-CG1 3.3Å; A72-I76 WeakPolarHBondContact O-CG1 3.29Å; A72-I76 PolarHBondContact O-N 2.85Å; W74-I76 VanDerWaalsContact C-N 3.3Å; W74-I76 PolarHBondContact O-N 3.36Å; I76-F81 HydrophobicContact CG2-CB 3.57Å; I76-F81 HydrophobicContact CG2-CD2 4.05Å; I76-F81 HydrophobicContact CG2-CG 4.17Å; I76-F81 WeakPolarHBondContact O-CB 3.34Å; I76-F81 PolarHBondContact O-N 3.18Å; I76-F81 VanDerWaalsContact O-N 3.17Å; I76-V84 HydrophobicContact CD1-CG2 4.45Å; I76-V84 HydrophobicContact CG2-CG2 4.04Å; I76-F93 HydrophobicContact CD1-CE2 3.93Å; I76-F93 HydrophobicContact CD1-CZ 3.66Å; I76-L102 HydrophobicContact CB-CD2 4Å; I76-L102 HydrophobicContact CD1-CD2 4.23Å; I76-L102 HydrophobicContact CG2-CD1 3.74Å; I76-L102 HydrophobicContact CG2-CD2 3.64Å; I76-L102 HydrophobicContact CG2-CG 4.37Å
77Q95.1Very high95.6Very high59 Ų5934.3 Ų34.328%0.27619%0.187SC..Hα-helixtrans-71.4-43.4-179.6-74.6-172.283.300113.7A73 W74 Y79 G80 F81 N100 L102A73-Q77 WeakPolarHBondContact O-CG 3.36Å; A73-Q77 PolarHBondContact O-N 3.35Å; A73-Q77 VanDerWaalsContact O-N 3.13Å; W74-Q77 PolarHBondContact O-N 2.85Å; Q77-Y79 PolarHBondContact O-N 2.94Å; Q77-G80 WeakPolarHBondContact O-CA 3.4Å; Q77-G80 PolarHBondContact O-N 2.86Å; Q77-F81 WeakPolarHBondContact CA-O 3.23Å; Q77-N100 VanDerWaalsContact CD-O 3.26Å; Q77-N100 PolarHBondContact NE2-O 3.24Å; Q77-N100 PolarHBondContact OE1-O 3.3Å; Q77-L102 HydrophobicContact CG-CB 3.76Å; Q77-L102 HydrophobicContact CG-CD1 3.96Å; Q77-L102 HydrophobicContact CG-CG 4.3Å
78D94.8Very high96Very high70 Ų7033.2 Ų33.237%0.37418%0.179SC..Hα-helixtrans-64.8-25.1178.7-171.957.9000111.5G23 F24 G25 W74 G80G23-D78 VanDerWaalsContact CA-OD2 3.29Å; G23-D78 WeakPolarHBondContact CA-OD2 3.46Å; G23-D78 PolarHBondContact N-OD2 3.33Å; F24-D78 PolarHBondContact N-OD2 3.03Å; G25-D78 PolarHBondContact N-OD2 2.81Å; W74-D78 WeakPolarHBondContact O-CB 3.44Å; W74-D78 PolarHBondContact O-N 3.2Å; D78-G80 VanDerWaalsContact C-N 3.3Å
79Y95.8Very high96.4Very high72 Ų7229.5 Ų29.528%0.28215%0.151SC..Hα-helixtrans-69.9-26.6168.5-171-98.5000113.3G25 L28 R33 L46 A75 Q77 F81G25-Y79 WeakPolarHBondContact O-CD2 3.4Å; L28-Y79 HydrophobicContact CB-CD2 4.39Å; L28-Y79 HydrophobicContact CD2-CD1 3.88Å; L28-Y79 HydrophobicContact CD2-CD2 4.09Å; L28-Y79 HydrophobicContact CD2-CG 3.53Å; R33-Y79 VanDerWaalsContact CZ-CE2 3.45Å; L46-Y79 HydrophobicContact CD1-CE1 4.19Å; L46-Y79 PolarHBondContact O-OH 2.91Å; A75-Y79 WeakPolarHBondContact O-CB 3.49Å; A75-Y79 PolarHBondContact O-N 2.8Å; A75-Y79 VanDerWaalsContact O-N 3.07Å; Q77-Y79 PolarHBondContact O-N 2.94Å; Y79-F81 AromaticContact CD1-CD2 3.68Å; Y79-F81 HydrophobicContact CD1-CD2 3.68Å; Y79-F81 AromaticContact CD1-CE2 3.3Å; Y79-F81 HydrophobicContact CD1-CE2 3.3Å; Y79-F81 AromaticContact CD1-CZ 4Å; Y79-F81 HydrophobicContact CD1-CZ 4Å; Y79-F81 AromaticContact CE1-CE2 3.73Å; Y79-F81 HydrophobicContact CE1-CE2 3.73Å; Y79-F81 HydrophobicContact CE1-CZ 4.02Å; Y79-F81 HydrophobicContact CG-CD2 4.44Å; Y79-F81 HydrophobicContact CG-CE2 4.27Å
80G95.1Very high96.7Very high36 Ų3629.7 Ų29.737%0.37116%0.156SC..THydrogen-bonded Turntrans121-0.2179.500000115.2Q77 D78Q77-G80 WeakPolarHBondContact O-CA 3.4Å; Q77-G80 PolarHBondContact O-N 2.86Å; D78-G80 VanDerWaalsContact C-N 3.3Å
81F97.4Very high96.8Very high6 Ų632.5 Ų32.53%0.02617%0.173CC..  trans-74.1134.3176.3-68.2-67.5000111.6L28 L46 A54 L57 I76 Q77 Y79L28-F81 HydrophobicContact CD2-CD2 3.95Å; L28-F81 HydrophobicContact CD2-CE2 3.76Å; L46-F81 HydrophobicContact CD1-CE2 4.07Å; L46-F81 HydrophobicContact CD1-CZ 4.27Å; L46-F81 HydrophobicContact CD2-CE2 4.28Å; L46-F81 HydrophobicContact CD2-CZ 3.65Å; A54-F81 HydrophobicContact CB-CE1 4.42Å; A54-F81 WeakPolarHBondContact O-CE1 3.31Å; L57-F81 HydrophobicContact CB-CD1 3.79Å; L57-F81 HydrophobicContact CB-CD2 4.43Å; L57-F81 HydrophobicContact CB-CE1 3.84Å; L57-F81 HydrophobicContact CB-CE2 4.45Å; L57-F81 HydrophobicContact CB-CG 4.11Å; L57-F81 HydrophobicContact CB-CZ 4.18Å; L57-F81 HydrophobicContact CD1-CE1 4.45Å; L57-F81 HydrophobicContact CD1-CE2 4.46Å; L57-F81 HydrophobicContact CD1-CZ 4.11Å; I76-F81 HydrophobicContact CG2-CB 3.57Å; I76-F81 HydrophobicContact CG2-CD2 4.05Å; I76-F81 HydrophobicContact CG2-CG 4.17Å; I76-F81 WeakPolarHBondContact O-CB 3.34Å; I76-F81 PolarHBondContact O-N 3.18Å; I76-F81 VanDerWaalsContact O-N 3.17Å; Q77-F81 WeakPolarHBondContact CA-O 3.23Å; Y79-F81 AromaticContact CD1-CD2 3.68Å; Y79-F81 HydrophobicContact CD1-CD2 3.68Å; Y79-F81 AromaticContact CD1-CE2 3.3Å; Y79-F81 HydrophobicContact CD1-CE2 3.3Å; Y79-F81 AromaticContact CD1-CZ 4Å; Y79-F81 HydrophobicContact CD1-CZ 4Å; Y79-F81 AromaticContact CE1-CE2 3.73Å; Y79-F81 HydrophobicContact CE1-CE2 3.73Å; Y79-F81 HydrophobicContact CE1-CZ 4.02Å; Y79-F81 HydrophobicContact CG-CD2 4.44Å; Y79-F81 HydrophobicContact CG-CE2 4.27Å
82K95.6Very high96.9Very high147 Ų14734.3 Ų34.364%0.63918%0.183SC*.  trans-101.6-24.5176.5-60.8-178.7-179.5-179.40112.4T55 L103T55-K82 HydrophobicContact CG2-CD 4.48Å; T55-K82 PolarHBondContact O-N 3.15Å; K82-L103 PolarHBondContact O-N 2.91Å
83A98Very high96.9Very high3 Ų334.4 Ų34.43%0.02518%0.184CC..EExtended strand (participates in β ladder)trans-144.4150.9179.100000111.7T55 L57 L103 I126T55-A83 PolarHBondContact O-N 2.74Å; L57-A83 PolarHBondContact N-O 3.24Å; A83-L103 CarbonylContact C-O 3.53Å; A83-L103 WeakPolarHBondContact CA-O 3.27Å; A83-L103 HydrophobicContact CB-CB 4.06Å; A83-L103 HydrophobicContact CB-CG 4.48Å; A83-L103 WeakPolarHBondContact CB-O 3.4Å; A83-I126 HydrophobicContact CB-CD1 3.33Å
84V98.5Very high97Very high0 Ų035.5 Ų35.50%019%0.188CC..EExtended strand (participates in β ladder)trans-116.1135.9165.9-172.30000107.3L57 F63 I76 Y89 L102 L103 I105L57-V84 HydrophobicContact CB-CG1 4.41Å; L57-V84 HydrophobicContact CB-CG2 4.32Å; L57-V84 HydrophobicContact CD2-CG1 4.31Å; L57-V84 HydrophobicContact CD2-CG2 4.33Å; L57-V84 HydrophobicContact CG-CG1 4.4Å; L57-V84 CarbonylContact O-C 3.58Å; L57-V84 VanDerWaalsContact O-CA 3.32Å; L57-V84 WeakPolarHBondContact O-CA 3.44Å; F63-V84 HydrophobicContact CD1-CG1 3.97Å; F63-V84 HydrophobicContact CE1-CG1 3.85Å; F63-V84 HydrophobicContact CE1-CG2 4.28Å; F63-V84 HydrophobicContact CG-CG1 4.4Å; F63-V84 HydrophobicContact CZ-CG1 4.19Å; I76-V84 HydrophobicContact CD1-CG2 4.45Å; I76-V84 HydrophobicContact CG2-CG2 4.04Å; V84-Y89 HydrophobicContact CB-CE1 4.22Å; V84-Y89 HydrophobicContact CG1-CE1 4Å; V84-Y89 PolarHBondContact O-OH 2.9Å; V84-L102 HydrophobicContact CG2-CD1 4.13Å; V84-L102 HydrophobicContact CG2-CD2 4.02Å; V84-L102 HydrophobicContact CG2-CG 4.28Å; V84-L103 PolarHBondContact N-O 3.31Å; V84-I105 PolarHBondContact O-N 2.76Å
85I98.6Very high97.1Very high0 Ų037.7 Ų37.70%020%0.2CC..EExtended strand (participates in β ladder)trans-114.4118.2171.8-52.1-178.7000107.1I56 L57 I58 S59 I105 M107 R112 L115 V133I56-I85 HydrophobicContact CG2-CD1 3.77Å; I56-I85 HydrophobicContact CG2-CG1 3.96Å; L57-I85 PolarHBondContact O-N 2.84Å; I58-I85 CarbonylContact C-O 3.59Å; I58-I85 WeakPolarHBondContact CA-O 3.37Å; I58-I85 HydrophobicContact CG1-CB 4.39Å; S59-I85 PolarHBondContact N-O 3.3Å; I85-I105 WeakPolarHBondContact CA-O 3.35Å; I85-I105 HydrophobicContact CG1-CB 4.19Å; I85-I105 HydrophobicContact CG1-CD1 4.4Å; I85-M107 HydrophobicContact CG2-CB 3.91Å; I85-M107 HydrophobicContact CG2-CG 3.84Å; I85-M107 HydrophobicContact CG2-SD 3.92Å; I85-R112 HydrophobicContact CG2-CG 4.11Å; I85-L115 HydrophobicContact CD1-CD1 3.92Å; I85-L115 HydrophobicContact CG2-CD1 4.44Å; I85-V133 HydrophobicContact CD1-CG1 4.27Å; I85-V133 HydrophobicContact CD1-CG2 4.27Å
86A98.6Very high97Very high0 Ų038.7 Ų38.70%021%0.205CC..EExtended strand (participates in β ladder)trans-141.6165.3-177.500000109.5G60 F63 Y89 I105 R106 M107G60-A86 WeakPolarHBondContact O-CB 3.02Å; F63-A86 HydrophobicContact CB-CB 3.88Å; A86-Y89 HydrophobicContact CB-CD1 4.47Å; A86-Y89 HydrophobicContact CB-CE1 3.8Å; A86-Y89 HydrophobicContact CB-CE2 3.89Å; A86-Y89 VanDerWaalsContact CB-CZ 3.46Å; A86-Y89 WeakPolarHBondContact CB-OH 3.5Å; A86-Y89 PolarHBondContact N-OH 3.4Å; A86-Y89 VanDerWaalsContact N-OH 3.12Å; A86-I105 PolarHBondContact N-O 2.9Å; A86-R106 CarbonylContact O-C 3.54Å; A86-R106 VanDerWaalsContact O-CA 3.28Å; A86-R106 WeakPolarHBondContact O-CA 3.47Å; A86-M107 PolarHBondContact O-N 3.27Å
87G98.2Very high97Very high15 Ų1538.7 Ų38.716%0.15521%0.205CC..SBendtrans-71.8-39.9175.400000111.7G60 E61 M107 R112G60-G87 PolarHBondContact O-N 3.01Å; E61-G87 WeakPolarHBondContact OE1-CA 3.35Å; E61-G87 WeakPolarHBondContact OE2-CA 3.46Å; G87-M107 WeakPolarHBondContact CA-O 3.32Å; G87-R112 VanDerWaalsContact N-NE 3.17Å
88S98.2Very high97Very high39 Ų3936 Ų3627%0.27319%0.193SC..  trans-154.2164.6178.750.70000110.7E61 N62 F63E61-S88 WeakPolarHBondContact OE2-CB 3.4Å; E61-S88 PolarHBondContact OE2-N 3.45Å; E61-S88 PolarHBondContact OE2-OG 3.4Å; N62-S88 PolarHBondContact N-O 3.08Å; N62-S88 PolarHBondContact N-OG 3.33Å; F63-S88 PolarHBondContact N-O 3.44Å
89Y98.3Very high96.9Very high13 Ų1338.1 Ų38.15%0.05120%0.199CC..BIsolated β-bridgetrans-133.5155.1-179.3-62.8-90000109.1F63 V84 A86 F93 Y94 P104 I105 R106F63-Y89 HydrophobicContact CB-CD1 3.96Å; F63-Y89 HydrophobicContact CB-CE1 4.13Å; F63-Y89 AromaticContact CD1-CD1 3.94Å; F63-Y89 HydrophobicContact CD1-CD1 3.94Å; F63-Y89 AromaticContact CD1-CE1 3.82Å; F63-Y89 HydrophobicContact CD1-CE1 3.82Å; F63-Y89 HydrophobicContact CG-CD1 4.43Å; F63-Y89 HydrophobicContact CG-CE1 4.33Å; F63-Y89 VanDerWaalsContact O-CA 3.31Å; F63-Y89 WeakPolarHBondContact O-CA 3.46Å; V84-Y89 HydrophobicContact CB-CE1 4.22Å; V84-Y89 HydrophobicContact CG1-CE1 4Å; V84-Y89 PolarHBondContact O-OH 2.9Å; A86-Y89 HydrophobicContact CB-CD1 4.47Å; A86-Y89 HydrophobicContact CB-CE1 3.8Å; A86-Y89 HydrophobicContact CB-CE2 3.89Å; A86-Y89 VanDerWaalsContact CB-CZ 3.46Å; A86-Y89 WeakPolarHBondContact CB-OH 3.5Å; A86-Y89 PolarHBondContact N-OH 3.4Å; A86-Y89 VanDerWaalsContact N-OH 3.12Å; Y89-F93 AromaticContact CD1-CD1 3.72Å; Y89-F93 HydrophobicContact CD1-CD1 3.72Å; Y89-F93 AromaticContact CD1-CE1 3.82Å; Y89-F93 HydrophobicContact CD1-CE1 3.82Å; Y89-F93 HydrophobicContact CE1-CD1 4.43Å; Y89-F93 HydrophobicContact CE1-CE1 4.07Å; Y89-Y94 AromaticContact CD2-CD2 3.74Å; Y89-Y94 HydrophobicContact CD2-CD2 3.74Å; Y89-Y94 HydrophobicContact CD2-CE2 4.23Å; Y89-Y94 HydrophobicContact CE2-CD2 4.42Å; Y89-Y94 AromaticContact CG-CD2 3.96Å; Y89-Y94 HydrophobicContact CG-CD2 3.96Å; Y89-P104 HydrophobicContact CD1-CB 4.28Å; Y89-P104 HydrophobicContact CD2-CB 4.26Å; Y89-P104 HydrophobicContact CE1-CB 3.87Å; Y89-P104 HydrophobicContact CE2-CB 3.87Å; Y89-P104 HydrophobicContact CG-CB 4.46Å; Y89-I105 WeakPolarHBondContact CE2-O 3.45Å; Y89-I105 PolarHBondContact OH-N 3.09Å; Y89-I105 PolarHBondContact OH-O 3.2Å; Y89-R106 HydrophobicContact CD2-CG 3.91Å; Y89-R106 HydrophobicContact CE2-CG 3.91Å
90S97.3Very high96.7Very high26 Ų2635.9 Ų35.918%0.18219%0.192CC..  trans-65.5144.5159.584.50000110.1F63 G64 I92 F93 Y94F63-S90 PolarHBondContact O-N 3.04Å; F63-S90 VanDerWaalsContact O-N 3.12Å; G64-S90 WeakPolarHBondContact O-CB 3.37Å; G64-S90 PolarHBondContact O-OG 3.24Å; S90-I92 VanDerWaalsContact C-N 3.27Å; S90-I92 PolarHBondContact O-N 2.65Å; S90-F93 PolarHBondContact O-N 3.12Å; S90-F93 VanDerWaalsContact OG-CB 3.22Å; S90-F93 WeakPolarHBondContact OG-CB 3.5Å; S90-F93 PolarHBondContact OG-N 2.79Å; S90-F93 VanDerWaalsContact OG-N 3.13Å; S90-Y94 WeakPolarHBondContact O-CB 3.48Å; S90-Y94 PolarHBondContact O-N 2.8Å
91D96.4Very high96.6Very high125 Ų12536 Ų3667%0.66819%0.193SC*.Hα-helixtrans-60-40.8-178.1-65.7-30.9000111.7Y94 M95D91-Y94 PolarHBondContact O-N 2.8Å; D91-M95 VanDerWaalsContact O-CG 3.27Å; D91-M95 WeakPolarHBondContact O-CG 3.42Å; D91-M95 PolarHBondContact O-N 3.5Å
92I96.8Very high96.5Very high82 Ų8235.8 Ų35.842%0.42119%0.192SC..Hα-helixtrans-65.3-46.7-179.8-61.7177.8000110.9S68 S90 M95 N96S68-I92 WeakPolarHBondContact OG-CG2 3.49Å; S90-I92 VanDerWaalsContact C-N 3.27Å; S90-I92 PolarHBondContact O-N 2.65Å; I92-M95 PolarHBondContact O-N 2.97Å; I92-N96 WeakPolarHBondContact O-CB 3.38Å; I92-N96 VanDerWaalsContact O-CG 3.25Å; I92-N96 PolarHBondContact O-N 3.27Å; I92-N96 PolarHBondContact O-ND2 3.27Å
93F97.9Very high96.6Very high2 Ų229.5 Ų29.51%0.00917%0.165CC..Hα-helixtrans-64.9-42.5177.9176.5-89.7000111.4I10 F63 G64 A72 A73 I76 Y89 S90 M95 N96 A97 L102I10-F93 HydrophobicContact CD1-CE2 4.2Å; F63-F93 HydrophobicContact CD1-CD1 4.14Å; F63-F93 AromaticContact CD1-CE1 3.59Å; F63-F93 HydrophobicContact CD1-CE1 3.59Å; F63-F93 AromaticContact CD1-CZ 3.92Å; F63-F93 HydrophobicContact CD1-CZ 3.92Å; F63-F93 AromaticContact CE1-CE1 3.68Å; F63-F93 HydrophobicContact CE1-CE1 3.68Å; F63-F93 HydrophobicContact CE1-CE2 4.23Å; F63-F93 AromaticContact CE1-CZ 3.51Å; F63-F93 HydrophobicContact CE1-CZ 3.51Å; G64-F93 VanDerWaalsContact O-CB 3.23Å; G64-F93 WeakPolarHBondContact O-CB 3.3Å; A72-F93 HydrophobicContact CB-CD2 4.2Å; A72-F93 HydrophobicContact CB-CE2 4.07Å; A73-F93 HydrophobicContact CB-CE2 4.45Å; I76-F93 HydrophobicContact CD1-CE2 3.93Å; I76-F93 HydrophobicContact CD1-CZ 3.66Å; Y89-F93 AromaticContact CD1-CD1 3.72Å; Y89-F93 HydrophobicContact CD1-CD1 3.72Å; Y89-F93 AromaticContact CD1-CE1 3.82Å; Y89-F93 HydrophobicContact CD1-CE1 3.82Å; Y89-F93 HydrophobicContact CE1-CD1 4.43Å; Y89-F93 HydrophobicContact CE1-CE1 4.07Å; S90-F93 PolarHBondContact O-N 3.12Å; S90-F93 VanDerWaalsContact OG-CB 3.22Å; S90-F93 WeakPolarHBondContact OG-CB 3.5Å; S90-F93 PolarHBondContact OG-N 2.79Å; S90-F93 VanDerWaalsContact OG-N 3.13Å; F93-M95 VanDerWaalsContact C-N 3.29Å; F93-M95 PolarHBondContact O-N 2.89Å; F93-N96 PolarHBondContact O-N 3.13Å; F93-A97 HydrophobicContact CE1-CB 4.15Å; F93-A97 HydrophobicContact CZ-CB 4.41Å; F93-A97 WeakPolarHBondContact O-CB 3.32Å; F93-A97 PolarHBondContact O-N 3.2Å; F93-L102 HydrophobicContact CZ-CD2 4.1Å
94Y97.9Very high96.6Very high22 Ų2229.4 Ų29.49%0.08617%0.165CC..Hα-helixtrans-55.6-45.9177.4-171.5-90.8000111.4Y89 S90 D91 A97 L98 P104Y89-Y94 AromaticContact CD2-CD2 3.74Å; Y89-Y94 HydrophobicContact CD2-CD2 3.74Å; Y89-Y94 HydrophobicContact CD2-CE2 4.23Å; Y89-Y94 HydrophobicContact CE2-CD2 4.42Å; Y89-Y94 AromaticContact CG-CD2 3.96Å; Y89-Y94 HydrophobicContact CG-CD2 3.96Å; S90-Y94 WeakPolarHBondContact O-CB 3.48Å; S90-Y94 PolarHBondContact O-N 2.8Å; D91-Y94 PolarHBondContact O-N 2.8Å; Y94-A97 PolarHBondContact O-N 3.41Å; Y94-L98 HydrophobicContact CD1-CD1 3.7Å; Y94-L98 HydrophobicContact CE1-CD1 3.31Å; Y94-L98 HydrophobicContact CE1-CG 4.31Å; Y94-L98 WeakPolarHBondContact O-CG 3.42Å; Y94-L98 PolarHBondContact O-N 2.81Å; Y94-P104 HydrophobicContact CD2-CB 3.61Å; Y94-P104 HydrophobicContact CD2-CG 3.51Å; Y94-P104 HydrophobicContact CE1-CG 4.5Å; Y94-P104 HydrophobicContact CE2-CB 3.69Å; Y94-P104 HydrophobicContact CE2-CG 3.43Å; Y94-P104 VanDerWaalsContact CE2-CG 3.43Å; Y94-P104 HydrophobicContact CG-CG 4.09Å
95M96.4Very high96.6Very high74 Ų7429.4 Ų29.437%0.36517%0.165SC..Hα-helixtrans-67.7-41.5177.1-66.8-57.6-67.100112.7D91 I92 F93 A97 L98 K99 W148D91-M95 VanDerWaalsContact O-CG 3.27Å; D91-M95 WeakPolarHBondContact O-CG 3.42Å; D91-M95 PolarHBondContact O-N 3.5Å; I92-M95 PolarHBondContact O-N 2.97Å; F93-M95 VanDerWaalsContact C-N 3.29Å; F93-M95 PolarHBondContact O-N 2.89Å; M95-A97 VanDerWaalsContact C-N 3.34Å; M95-L98 PolarHBondContact O-N 2.97Å; M95-K99 WeakPolarHBondContact O-CB 3.33Å; M95-K99 VanDerWaalsContact O-CG 3.31Å; M95-K99 WeakPolarHBondContact O-CG 3.31Å; M95-K99 PolarHBondContact O-N 2.81Å; M95-W148 HydrophobicContact CE-CZ2 3.55Å
96N95.5Very high96.6Very high21 Ų2134.5 Ų34.511%0.11218%0.184CC..Hα-helixtrans-65.1-38.3177-73-18.4000112.2E70 A73 I92 F93 N100E70-N96 HydrophobicContact CG-CB 4.18Å; A73-N96 HydrophobicContact CB-CB 4.49Å; I92-N96 WeakPolarHBondContact O-CB 3.38Å; I92-N96 VanDerWaalsContact O-CG 3.25Å; I92-N96 PolarHBondContact O-N 3.27Å; I92-N96 PolarHBondContact O-ND2 3.27Å; F93-N96 PolarHBondContact O-N 3.13Å; N96-N100 WeakPolarHBondContact O-CB 3.28Å; N96-N100 PolarHBondContact O-N 3.12Å; N96-N100 VanDerWaalsContact O-N 3.16Å; N96-N100 PolarHBondContact O-ND2 3.17Å
97A96.5Very high96.6Very high0 Ų035 Ų350%019%0.187CC..Hα-helixtrans-59.7-54.9175.800000110.2F93 Y94 M95 K99 N100 G101 L102 P104F93-A97 HydrophobicContact CE1-CB 4.15Å; F93-A97 HydrophobicContact CZ-CB 4.41Å; F93-A97 WeakPolarHBondContact O-CB 3.32Å; F93-A97 PolarHBondContact O-N 3.2Å; Y94-A97 PolarHBondContact O-N 3.41Å; M95-A97 VanDerWaalsContact C-N 3.34Å; A97-K99 PolarHBondContact O-N 3.25Å; A97-N100 CarbonylContact O-C 3.59Å; A97-N100 PolarHBondContact O-N 2.66Å; A97-N100 VanDerWaalsContact O-N 3.1Å; A97-G101 PolarHBondContact O-N 2.94Å; A97-G101 VanDerWaalsContact O-N 3.14Å; A97-L102 CarbonylContact C-O 3.57Å; A97-L102 HydrophobicContact CB-CB 3.98Å; A97-L102 HydrophobicContact CB-CD2 3.96Å; A97-L102 HydrophobicContact CB-CG 4.12Å; A97-L102 PolarHBondContact O-N 3.2Å; A97-P104 HydrophobicContact CB-CB 4.46Å; A97-P104 HydrophobicContact CB-CG 4.1Å
98L95.5Very high96.5Very high4 Ų440.2 Ų40.22%0.02121%0.211CC..Hα-helixtrans-58.2-46.8179.4-70.9172.4000112.8Y94 M95 N100 G101 L102 P104 I144 W148 L152Y94-L98 HydrophobicContact CD1-CD1 3.7Å; Y94-L98 HydrophobicContact CE1-CD1 3.31Å; Y94-L98 HydrophobicContact CE1-CG 4.31Å; Y94-L98 WeakPolarHBondContact O-CG 3.42Å; Y94-L98 PolarHBondContact O-N 2.81Å; M95-L98 PolarHBondContact O-N 2.97Å; L98-N100 PolarHBondContact O-N 3.05Å; L98-G101 PolarHBondContact O-N 3.13Å; L98-G101 VanDerWaalsContact O-N 3.1Å; L98-L102 PolarHBondContact N-O 2.91Å; L98-P104 HydrophobicContact CD2-CG 3.99Å; L98-P104 HydrophobicContact CG-CG 3.9Å; L98-I144 HydrophobicContact CD2-CD1 3.88Å; L98-W148 HydrophobicContact CB-CD2 3.88Å; L98-W148 HydrophobicContact CB-CE3 3.66Å; L98-W148 HydrophobicContact CB-CH2 4.37Å; L98-W148 HydrophobicContact CB-CZ3 3.91Å; L98-W148 HydrophobicContact CD1-CB 4.22Å; L98-W148 HydrophobicContact CD1-CD2 3.81Å; L98-W148 HydrophobicContact CD1-CE3 4.43Å; L98-W148 HydrophobicContact CD1-CG 3.69Å; L98-W148 HydrophobicContact CD2-CB 4.26Å; L98-W148 HydrophobicContact CD2-CG 4.45Å; L98-W148 HydrophobicContact CG-CD2 4.32Å; L98-W148 HydrophobicContact CG-CE3 4.47Å; L98-W148 HydrophobicContact CG-CG 4.46Å; L98-L152 HydrophobicContact CD2-CD1 3.72Å
99K93Very high96.5Very high113 Ų11343.8 Ų43.849%0.49122%0.223SC..Hα-helixtrans-59.1-29.5177.8-80-178.8173-169.90113.7M95 A97 W148M95-K99 WeakPolarHBondContact O-CB 3.33Å; M95-K99 VanDerWaalsContact O-CG 3.31Å; M95-K99 WeakPolarHBondContact O-CG 3.31Å; M95-K99 PolarHBondContact O-N 2.81Å; A97-K99 PolarHBondContact O-N 3.25Å; K99-W148 HydrophobicContact CG-CH2 3.61Å; K99-W148 HydrophobicContact CG-CZ2 4.47Å; K99-W148 HydrophobicContact CG-CZ3 4.27Å
100N91.7Very high96.5Very high26 Ų2646.5 Ų46.514%0.13924%0.244CC..THydrogen-bonded Turntrans-98.64.1-179.7-71-81.1000113.3K21 E70 W74 Q77 N96 A97 L98K21-N100 PolarHBondContact NZ-OD1 3.33Å; E70-N100 WeakPolarHBondContact CG-ND2 3.42Å; E70-N100 PolarHBondContact OE1-ND2 3.35Å; E70-N100 PolarHBondContact OE1-OD1 3.07Å; W74-N100 VanDerWaalsContact NE1-CG 3.27Å; W74-N100 PolarHBondContact NE1-ND2 2.91Å; W74-N100 PolarHBondContact NE1-OD1 2.76Å; Q77-N100 VanDerWaalsContact CD-O 3.26Å; Q77-N100 PolarHBondContact NE2-O 3.24Å; Q77-N100 PolarHBondContact OE1-O 3.3Å; N96-N100 WeakPolarHBondContact O-CB 3.28Å; N96-N100 PolarHBondContact O-N 3.12Å; N96-N100 VanDerWaalsContact O-N 3.16Å; N96-N100 PolarHBondContact O-ND2 3.17Å; A97-N100 CarbonylContact O-C 3.59Å; A97-N100 PolarHBondContact O-N 2.66Å; A97-N100 VanDerWaalsContact O-N 3.1Å; L98-N100 PolarHBondContact O-N 3.05Å
101G92.2Very high96.5Very high38 Ų3846.2 Ų46.239%0.39224%0.241SC..THydrogen-bonded Turntrans86.13.8179.400000115.3A97 L98A97-G101 PolarHBondContact O-N 2.94Å; A97-G101 VanDerWaalsContact O-N 3.14Å; L98-G101 PolarHBondContact O-N 3.13Å; L98-G101 VanDerWaalsContact O-N 3.1Å
102L95.3Very high96.6Very high1 Ų140.4 Ų40.41%0.00521%0.21CC..  trans-79.7127.7169.9-178.962.7000108.7A73 I76 Q77 V84 F93 A97 L98 P104A73-L102 HydrophobicContact CB-CD2 4.38Å; I76-L102 HydrophobicContact CB-CD2 4Å; I76-L102 HydrophobicContact CD1-CD2 4.23Å; I76-L102 HydrophobicContact CG2-CD1 3.74Å; I76-L102 HydrophobicContact CG2-CD2 3.64Å; I76-L102 HydrophobicContact CG2-CG 4.37Å; Q77-L102 HydrophobicContact CG-CB 3.76Å; Q77-L102 HydrophobicContact CG-CD1 3.96Å; Q77-L102 HydrophobicContact CG-CG 4.3Å; V84-L102 HydrophobicContact CG2-CD1 4.13Å; V84-L102 HydrophobicContact CG2-CD2 4.02Å; V84-L102 HydrophobicContact CG2-CG 4.28Å; F93-L102 HydrophobicContact CZ-CD2 4.1Å; A97-L102 CarbonylContact C-O 3.57Å; A97-L102 HydrophobicContact CB-CB 3.98Å; A97-L102 HydrophobicContact CB-CD2 3.96Å; A97-L102 HydrophobicContact CB-CG 4.12Å; A97-L102 PolarHBondContact O-N 3.2Å; L98-L102 PolarHBondContact N-O 2.91Å; L102-P104 WeakPolarHBondContact O-CD 3.22Å
103L97.5Very high96.6Very high15 Ų1540.6 Ų40.68%0.07921%0.209CC..EExtended strand (participates in β ladder)trans-90103.4-179.2177.160.2000111.8K82 A83 V84 I105 I126 L128 I144 L152K82-L103 PolarHBondContact O-N 2.91Å; A83-L103 CarbonylContact C-O 3.53Å; A83-L103 WeakPolarHBondContact CA-O 3.27Å; A83-L103 HydrophobicContact CB-CB 4.06Å; A83-L103 HydrophobicContact CB-CG 4.48Å; A83-L103 WeakPolarHBondContact CB-O 3.4Å; V84-L103 PolarHBondContact N-O 3.31Å; L103-I105 HydrophobicContact CD1-CG1 4.41Å; L103-I105 HydrophobicContact CD2-CD1 3.97Å; L103-I105 HydrophobicContact CD2-CG1 4.17Å; L103-I105 HydrophobicContact CG-CD1 4.19Å; L103-I105 HydrophobicContact CG-CG1 3.84Å; L103-I126 HydrophobicContact CD2-CG2 3.77Å; L103-L128 HydrophobicContact CD1-CD1 4.01Å; L103-L128 HydrophobicContact CD2-CD1 4.13Å; L103-I144 HydrophobicContact CD1-CD1 3.62Å; L103-L152 HydrophobicContact CD1-CD1 3.86Å
104P98.3Very high96.6Very high2 Ų244.6 Ų44.61%0.01323%0.23CC..EExtended strand (participates in β ladder)trans-79.5121.7168.732.7-35.7000110.6Y89 Y94 A97 L98 L102Y89-P104 HydrophobicContact CD1-CB 4.28Å; Y89-P104 HydrophobicContact CD2-CB 4.26Å; Y89-P104 HydrophobicContact CE1-CB 3.87Å; Y89-P104 HydrophobicContact CE2-CB 3.87Å; Y89-P104 HydrophobicContact CG-CB 4.46Å; Y94-P104 HydrophobicContact CD2-CB 3.61Å; Y94-P104 HydrophobicContact CD2-CG 3.51Å; Y94-P104 HydrophobicContact CE1-CG 4.5Å; Y94-P104 HydrophobicContact CE2-CB 3.69Å; Y94-P104 HydrophobicContact CE2-CG 3.43Å; Y94-P104 VanDerWaalsContact CE2-CG 3.43Å; Y94-P104 HydrophobicContact CG-CG 4.09Å; A97-P104 HydrophobicContact CB-CB 4.46Å; A97-P104 HydrophobicContact CB-CG 4.1Å; L98-P104 HydrophobicContact CD2-CG 3.99Å; L98-P104 HydrophobicContact CG-CG 3.9Å; L102-P104 WeakPolarHBondContact O-CD 3.22Å
105I98.5Very high96.6Very high0 Ų043.6 Ų43.60%023%0.226CC..EExtended strand (participates in β ladder)trans-111.7129175.6-55.5-176.2000108.5V84 I85 A86 Y89 L103 M107 I126 V133 F142V84-I105 PolarHBondContact O-N 2.76Å; I85-I105 WeakPolarHBondContact CA-O 3.35Å; I85-I105 HydrophobicContact CG1-CB 4.19Å; I85-I105 HydrophobicContact CG1-CD1 4.4Å; A86-I105 PolarHBondContact N-O 2.9Å; Y89-I105 WeakPolarHBondContact CE2-O 3.45Å; Y89-I105 PolarHBondContact OH-N 3.09Å; Y89-I105 PolarHBondContact OH-O 3.2Å; L103-I105 HydrophobicContact CD1-CG1 4.41Å; L103-I105 HydrophobicContact CD2-CD1 3.97Å; L103-I105 HydrophobicContact CD2-CG1 4.17Å; L103-I105 HydrophobicContact CG-CD1 4.19Å; L103-I105 HydrophobicContact CG-CG1 3.84Å; I105-M107 HydrophobicContact CG2-CE 4.09Å; I105-M107 HydrophobicContact CG2-CG 3.91Å; I105-M107 HydrophobicContact CG2-SD 4.46Å; I105-I126 HydrophobicContact CD1-CD1 3.72Å; I105-I126 HydrophobicContact CD1-CG1 4.13Å; I105-I126 HydrophobicContact CD1-CG2 3.69Å; I105-V133 HydrophobicContact CD1-CG2 4.07Å; I105-F142 HydrophobicContact CD1-CD1 4.22Å; I105-F142 HydrophobicContact CD1-CE1 3.91Å; I105-F142 HydrophobicContact CD1-CE2 4.32Å; I105-F142 HydrophobicContact CD1-CZ 3.97Å; I105-F142 HydrophobicContact CG1-CD2 4.4Å; I105-F142 HydrophobicContact CG1-CE2 4.32Å; I105-F142 HydrophobicContact CG1-CZ 4.45Å; I105-F142 HydrophobicContact CG2-CB 3.59Å; I105-F142 HydrophobicContact CG2-CD1 4.02Å; I105-F142 HydrophobicContact CG2-CD2 3.97Å; I105-F142 HydrophobicContact CG2-CG 3.61Å
106R98.4Very high96.5Very high106 Ų10641.8 Ų41.840%0.422%0.22SC..EExtended strand (participates in β ladder)trans-90.2128.5170.3-66.3-175.8-176.9103.9-2.8109.7A86 Y89A86-R106 CarbonylContact O-C 3.54Å; A86-R106 VanDerWaalsContact O-CA 3.28Å; A86-R106 WeakPolarHBondContact O-CA 3.47Å; Y89-R106 HydrophobicContact CD2-CG 3.91Å; Y89-R106 HydrophobicContact CE2-CG 3.91Å
107M98.2Very high96.5Very high12 Ų1247.9 Ų47.96%0.05925%0.248CC..  trans-142.7145.9175.2-71.7-162156.600112I85 A86 G87 I105 V111 R112 L115 V133 F142I85-M107 HydrophobicContact CG2-CB 3.91Å; I85-M107 HydrophobicContact CG2-CG 3.84Å; I85-M107 HydrophobicContact CG2-SD 3.92Å; A86-M107 PolarHBondContact O-N 3.27Å; G87-M107 WeakPolarHBondContact CA-O 3.32Å; I105-M107 HydrophobicContact CG2-CE 4.09Å; I105-M107 HydrophobicContact CG2-CG 3.91Å; I105-M107 HydrophobicContact CG2-SD 4.46Å; M107-V111 HydrophobicContact CB-CB 4.42Å; M107-V111 HydrophobicContact CB-CG1 4.41Å; M107-V111 HydrophobicContact SD-CB 4.47Å; M107-V111 HydrophobicContact SD-CG1 3.51Å; M107-V111 VanDerWaalsContact SD-CG1 3.51Å; M107-R112 HydrophobicContact CB-CG 3.85Å; M107-R112 VanDerWaalsContact O-CD 3.31Å; M107-R112 WeakPolarHBondContact O-CD 3.34Å; M107-R112 PolarHBondContact O-NE 3.38Å; M107-L115 HydrophobicContact SD-CD1 3.8Å; M107-V133 HydrophobicContact CE-CB 3.69Å; M107-V133 HydrophobicContact CE-CG2 3.23Å; M107-V133 HydrophobicContact SD-CB 4.4Å; M107-V133 HydrophobicContact SD-CG2 4.04Å; M107-F142 HydrophobicContact CE-CB 3.98Å; M107-F142 HydrophobicContact CE-CD1 4.29Å
108D97.7Very high96.5Very high124 Ų12448.5 Ų48.566%0.66325%0.251SS*.  trans-58.4151.5175.6-64.6-24.8000111.6S110 V111 R112D108-S110 VanDerWaalsContact C-N 3.29Å; D108-S110 PolarHBondContact O-N 3.31Å; D108-V111 PolarHBondContact O-N 2.98Å; D108-V111 VanDerWaalsContact O-N 3.12Å; D108-R112 PolarHBondContact O-N 3.12Å
109Q98.1Very high96.4Very high113 Ų11351.1 Ų51.153%0.52827%0.269SS..Hα-helixtrans-52.5-45-178.2-180177.7-700112.9V111 R112 E113Q109-V111 VanDerWaalsContact C-N 3.31Å; Q109-V111 PolarHBondContact O-N 2.98Å; Q109-R112 PolarHBondContact O-N 2.78Å; Q109-E113 HydrophobicContact CG-CG 4.26Å; Q109-E113 WeakPolarHBondContact CG-OE1 3.38Å; Q109-E113 PolarHBondContact NE2-OE1 3.42Å; Q109-E113 WeakPolarHBondContact O-CB 2.95Å; Q109-E113 WeakPolarHBondContact O-CG 3.22Å; Q109-E113 PolarHBondContact O-N 2.89Å
110S97.4Very high96.4Very high70 Ų7047.8 Ų47.849%0.4926%0.262SS..Hα-helixtrans-59.8-40.7-179.354.90000112.6D108 I114D108-S110 VanDerWaalsContact C-N 3.29Å; D108-S110 PolarHBondContact O-N 3.31Å; S110-I114 WeakPolarHBondContact O-CD1 3.4Å; S110-I114 VanDerWaalsContact O-CG1 3.32Å; S110-I114 WeakPolarHBondContact O-CG1 3.41Å; S110-I114 PolarHBondContact O-N 2.87Å; S110-I114 VanDerWaalsContact O-N 3.17Å
111V97.9Very high96.4Very high21 Ų2153.2 Ų53.213%0.12729%0.291CS..Hα-helixtrans-68.1-44.8177179.80000110.1M107 D108 Q109 E113 I114 L115 Y140M107-V111 HydrophobicContact CB-CB 4.42Å; M107-V111 HydrophobicContact CB-CG1 4.41Å; M107-V111 HydrophobicContact SD-CB 4.47Å; M107-V111 HydrophobicContact SD-CG1 3.51Å; M107-V111 VanDerWaalsContact SD-CG1 3.51Å; D108-V111 PolarHBondContact O-N 2.98Å; D108-V111 VanDerWaalsContact O-N 3.12Å; Q109-V111 VanDerWaalsContact C-N 3.31Å; Q109-V111 PolarHBondContact O-N 2.98Å; V111-E113 VanDerWaalsContact C-N 3.33Å; V111-E113 PolarHBondContact O-N 3.35Å; V111-I114 PolarHBondContact O-N 2.79Å; V111-L115 HydrophobicContact CG1-CD1 3.91Å; V111-L115 HydrophobicContact CG1-CG 4.22Å; V111-L115 VanDerWaalsContact O-CG 3.27Å; V111-L115 WeakPolarHBondContact O-CG 3.44Å; V111-L115 PolarHBondContact O-N 2.87Å; V111-Y140 HydrophobicContact CB-CD1 4.31Å; V111-Y140 HydrophobicContact CG1-CD1 3.61Å; V111-Y140 HydrophobicContact CG1-CD2 3.89Å; V111-Y140 HydrophobicContact CG1-CE1 4.01Å; V111-Y140 HydrophobicContact CG1-CE2 4.27Å; V111-Y140 HydrophobicContact CG1-CG 3.53Å; V111-Y140 HydrophobicContact CG2-CD1 3.73Å; V111-Y140 HydrophobicContact CG2-CE1 4.02Å; V111-Y140 HydrophobicContact CG2-CG 4.44Å
112R97.9Very high96.5Very high2 Ų255 Ų551%0.00829%0.289CS..Hα-helixtrans-62.9-39.5178.5-66.4-174.1-70104.5-5.3112.5M1 I58 S59 E61 I85 G87 M107 D108 Q109 L115 S116M1-R112 HydrophobicContact CE-CB 4.49Å; M1-R112 HydrophobicContact SD-CB 3.95Å; M1-R112 PolarHBondContact SD-NH1 2.95Å; I58-R112 HydrophobicContact CG2-CB 4.26Å; S59-R112 WeakPolarHBondContact O-CD 3.49Å; S59-R112 PolarHBondContact O-NH1 3.41Å; E61-R112 IonicContact OE1-CZ 2.91Å; E61-R112 IonicContact OE1-NH2 3.58Å; E61-R112 PolarHBondContact OE1-NH2 2.8Å; I85-R112 HydrophobicContact CG2-CG 4.11Å; G87-R112 VanDerWaalsContact N-NE 3.17Å; M107-R112 HydrophobicContact CB-CG 3.85Å; M107-R112 VanDerWaalsContact O-CD 3.31Å; M107-R112 WeakPolarHBondContact O-CD 3.34Å; M107-R112 PolarHBondContact O-NE 3.38Å; D108-R112 PolarHBondContact O-N 3.12Å; Q109-R112 PolarHBondContact O-N 2.78Å; R112-L115 PolarHBondContact O-N 3.4Å; R112-S116 VanDerWaalsContact O-CB 3.25Å; R112-S116 WeakPolarHBondContact O-CB 3.44Å; R112-S116 PolarHBondContact O-N 3.48Å; R112-S116 PolarHBondContact O-OG 3.14Å
113E97.4Very high96.5Very high87 Ų8760.1 Ų60.141%0.40732%0.32SS..Hα-helixtrans-59-51174.2-76.3173178.600110.4M1 Q109 V111 L115 S116 Q117M1-E113 HydrophobicContact CE-CG 3.92Å; Q109-E113 HydrophobicContact CG-CG 4.26Å; Q109-E113 WeakPolarHBondContact CG-OE1 3.38Å; Q109-E113 PolarHBondContact NE2-OE1 3.42Å; Q109-E113 WeakPolarHBondContact O-CB 2.95Å; Q109-E113 WeakPolarHBondContact O-CG 3.22Å; Q109-E113 PolarHBondContact O-N 2.89Å; V111-E113 VanDerWaalsContact C-N 3.33Å; V111-E113 PolarHBondContact O-N 3.35Å; E113-L115 PolarHBondContact O-N 3.19Å; E113-S116 PolarHBondContact O-N 3.45Å; E113-S116 PolarHBondContact O-OG 3.1Å; E113-Q117 WeakPolarHBondContact O-CG 3.49Å; E113-Q117 PolarHBondContact O-N 2.92Å
114I96.9Very high96.4Very high85 Ų8560.8 Ų60.844%0.43632%0.324SS..Hα-helixtrans-56.1-53.1176-66.8163.7000110.6S110 V111 S116 Q117 I118S110-I114 WeakPolarHBondContact O-CD1 3.4Å; S110-I114 VanDerWaalsContact O-CG1 3.32Å; S110-I114 WeakPolarHBondContact O-CG1 3.41Å; S110-I114 PolarHBondContact O-N 2.87Å; S110-I114 VanDerWaalsContact O-N 3.17Å; V111-I114 PolarHBondContact O-N 2.79Å; I114-S116 VanDerWaalsContact C-N 3.28Å; I114-S116 PolarHBondContact O-N 3.41Å; I114-Q117 PolarHBondContact O-N 2.81Å; I114-Q117 VanDerWaalsContact O-N 3.14Å; I114-I118 PolarHBondContact O-N 2.93Å
115L97.3Very high96.4Very high2 Ų264 Ų641%0.0134%0.343CS..Hα-helixtrans-60.1-37.4-178.5-66.2175.6000112.3I58 I85 M107 V111 R112 E113 Q117 I118 I124 V133 T135 Y140I58-L115 HydrophobicContact CD1-CB 3.64Å; I58-L115 WeakPolarHBondContact CD1-O 3.31Å; I85-L115 HydrophobicContact CD1-CD1 3.92Å; I85-L115 HydrophobicContact CG2-CD1 4.44Å; M107-L115 HydrophobicContact SD-CD1 3.8Å; V111-L115 HydrophobicContact CG1-CD1 3.91Å; V111-L115 HydrophobicContact CG1-CG 4.22Å; V111-L115 VanDerWaalsContact O-CG 3.27Å; V111-L115 WeakPolarHBondContact O-CG 3.44Å; V111-L115 PolarHBondContact O-N 2.87Å; R112-L115 PolarHBondContact O-N 3.4Å; E113-L115 PolarHBondContact O-N 3.19Å; L115-Q117 VanDerWaalsContact C-N 3.27Å; L115-Q117 PolarHBondContact O-N 3.16Å; L115-I118 HydrophobicContact CD2-CD1 3.92Å; L115-I118 PolarHBondContact O-N 3.06Å; L115-I124 HydrophobicContact CB-CD1 4.42Å; L115-I124 HydrophobicContact CD2-CD1 4.24Å; L115-I124 HydrophobicContact CD2-CG2 4.31Å; L115-V133 HydrophobicContact CD1-CG1 4.04Å; L115-V133 HydrophobicContact CD2-CG1 4.02Å; L115-T135 HydrophobicContact CD2-CG2 3.48Å; L115-T135 VanDerWaalsContact CD2-CG2 3.48Å; L115-Y140 HydrophobicContact CD2-CD2 4.32Å; L115-Y140 HydrophobicContact CD2-CE2 4.18Å
116S95.7Very high96.3Very high35 Ų3566 Ų6625%0.24535%0.353CS..Hα-helixtrans-68.9-24.7-179.9760000113.7R112 E113 I114R112-S116 VanDerWaalsContact O-CB 3.25Å; R112-S116 WeakPolarHBondContact O-CB 3.44Å; R112-S116 PolarHBondContact O-N 3.48Å; R112-S116 PolarHBondContact O-OG 3.14Å; E113-S116 PolarHBondContact O-N 3.45Å; E113-S116 PolarHBondContact O-OG 3.1Å; I114-S116 VanDerWaalsContact C-N 3.28Å; I114-S116 PolarHBondContact O-N 3.41Å
117Q95.1Very high96.2Very high149 Ų14962.3 Ų62.370%0.69634%0.342SS*.Hα-helixtrans-92.2-5179.9-62.3-52.9-53.800113.1E113 I114 L115 P119E113-Q117 WeakPolarHBondContact O-CG 3.49Å; E113-Q117 PolarHBondContact O-N 2.92Å; I114-Q117 PolarHBondContact O-N 2.81Å; I114-Q117 VanDerWaalsContact O-N 3.14Å; L115-Q117 VanDerWaalsContact C-N 3.27Å; L115-Q117 PolarHBondContact O-N 3.16Å; Q117-P119 WeakPolarHBondContact O-CD 3.45Å
118I95.6Very high96.1Very high14 Ų1462.8 Ų62.87%0.07235%0.345CS..SBendtrans-60.9124.7178.7-70.9177.6000109.6R51 I114 L115 Q122 I124 T135R51-I118 PolarHBondContact NH1-O 3.49Å; R51-I118 PolarHBondContact NH2-O 2.74Å; I114-I118 PolarHBondContact O-N 2.93Å; L115-I118 HydrophobicContact CD2-CD1 3.92Å; L115-I118 PolarHBondContact O-N 3.06Å; I118-Q122 HydrophobicContact CG2-CB 3.59Å; I118-I124 HydrophobicContact CB-CD1 4.25Å; I118-I124 HydrophobicContact CD1-CD1 3.86Å; I118-I124 HydrophobicContact CD1-CG1 3.76Å; I118-I124 HydrophobicContact CG2-CD1 4.41Å; I118-I124 HydrophobicContact CG2-CG1 4.21Å; I118-T135 HydrophobicContact CD1-CG2 3.34Å
119P94.3Very high95.9Very high59 Ų5960.7 Ų60.738%0.38334%0.338SS..  trans-53.6149.6177-30.538.8000113.2Q117 D121 Q122Q117-P119 WeakPolarHBondContact O-CD 3.45Å; P119-D121 WeakPolarHBondContact CB-OD1 3.35Å; P119-D121 PolarHBondContact O-N 3.28Å; P119-Q122 HydrophobicContact CB-CG 4.4Å; P119-Q122 PolarHBondContact O-N 2.9Å
120A92.4Very high95.8Very high42 Ų4261.5 Ų61.535%0.34734%0.339SS..THydrogen-bonded Turntrans-66.9-21.2-173.800000114.5E50 Q122E50-A120 HydrophobicContact CB-CB 3.99Å; E50-A120 HydrophobicContact CG-CB 4.03Å; E50-A120 VanDerWaalsContact O-CB 3.28Å; E50-A120 WeakPolarHBondContact O-CB 3.27Å; A120-Q122 VanDerWaalsContact C-N 3.28Å
121D92.5Very high95.9Very high140 Ų14060.2 Ų60.275%0.74933%0.326SS*.THydrogen-bonded Turntrans-80.5-6.4174.662.8-36.1000113.4P119P119-D121 WeakPolarHBondContact CB-OD1 3.35Å; P119-D121 PolarHBondContact O-N 3.28Å
122Q94.8Very high95.9Very high76 Ų7661.8 Ų61.836%0.35533%0.332SS..SBendtrans-102.6137.1176.9-65.3-171.829.300112.1I118 P119 A120I118-Q122 HydrophobicContact CG2-CB 3.59Å; P119-Q122 HydrophobicContact CB-CG 4.4Å; P119-Q122 PolarHBondContact O-N 2.9Å; A120-Q122 VanDerWaalsContact C-N 3.28Å
123T93.7Very high95.9Very high108 Ų10861.7 Ų61.766%0.66333%0.331SS*.PPolyproline II helixtrans-88.4130.2-177.2-55.10000112
124I97Very high95.9Very high30 Ų3061 Ų6115%0.15433%0.325CS..PPolyproline II helixtrans-98.6124.5163.2-57.7172.1000107.8I56 I58 L115 I118 V133 R134I56-I124 HydrophobicContact CD1-CB 4.01Å; I56-I124 HydrophobicContact CD1-CG2 3.84Å; I58-I124 HydrophobicContact CD1-CD1 4.34Å; L115-I124 HydrophobicContact CB-CD1 4.42Å; L115-I124 HydrophobicContact CD2-CD1 4.24Å; L115-I124 HydrophobicContact CD2-CG2 4.31Å; I118-I124 HydrophobicContact CB-CD1 4.25Å; I118-I124 HydrophobicContact CD1-CD1 3.86Å; I118-I124 HydrophobicContact CD1-CG1 3.76Å; I118-I124 HydrophobicContact CG2-CD1 4.41Å; I118-I124 HydrophobicContact CG2-CG1 4.21Å; I124-V133 HydrophobicContact CG2-CG1 3.51Å; I124-R134 WeakPolarHBondContact CA-O 3.26Å
125T96.8Very high95.9Very high68 Ų6858.1 Ų58.142%0.41731%0.311SS..EExtended strand (participates in β ladder)trans-110.5129.4178.6-58.40000110.3V133 R134T125-V133 CarbonylContact O-C 3.57Å; T125-V133 WeakPolarHBondContact O-CA 3.3Å; T125-R134 PolarHBondContact N-O 3.1Å; T125-R134 PolarHBondContact O-N 2.98Å
126I97.8Very high95.8Very high42 Ų4262.1 Ų62.122%0.21535%0.345CS..EExtended strand (participates in β ladder)trans-100.2118.4170-59.8170.1000108.3I56 A83 L103 I105 V133 F142I56-I126 HydrophobicContact CD1-CD1 3.68Å; I56-I126 HydrophobicContact CD1-CG1 3.89Å; I56-I126 HydrophobicContact CG1-CD1 3.86Å; I56-I126 HydrophobicContact CG2-CD1 4.37Å; A83-I126 HydrophobicContact CB-CD1 3.33Å; L103-I126 HydrophobicContact CD2-CG2 3.77Å; I105-I126 HydrophobicContact CD1-CD1 3.72Å; I105-I126 HydrophobicContact CD1-CG1 4.13Å; I105-I126 HydrophobicContact CD1-CG2 3.69Å; I126-V133 HydrophobicContact CG1-CG2 4.21Å; I126-F142 HydrophobicContact CG2-CE1 4.03Å; I126-F142 HydrophobicContact CG2-CZ 4.11Å
127D96.3Very high95.7Very high29 Ų2968.6 Ų68.616%0.15537%0.371CS..EExtended strand (participates in β ladder)trans-103.490.8174.6-171-35.1000108.2P129 K130 Q131 E132 R134D127-P129 WeakPolarHBondContact OD1-CD 3.39Å; D127-K130 HydrophobicContact CB-CB 4.46Å; D127-K130 CarbonylContact O-C 3.55Å; D127-K130 PolarHBondContact O-N 2.79Å; D127-K130 WeakPolarHBondContact OD1-CB 3.46Å; D127-K130 PolarHBondContact OD1-N 3.02Å; D127-K130 VanDerWaalsContact OD1-N 3.13Å; D127-K130 WeakPolarHBondContact OD2-CD 3.31Å; D127-Q131 VanDerWaalsContact O-CA 3.3Å; D127-Q131 WeakPolarHBondContact O-CA 3.38Å; D127-Q131 PolarHBondContact O-N 3.17Å; D127-E132 HydrophobicContact CB-CB 4.46Å; D127-E132 PolarHBondContact N-O 2.75Å; D127-E132 PolarHBondContact O-N 2.8Å; D127-R134 IonicContact OD2-CZ 3.21Å; D127-R134 VanDerWaalsContact OD2-CZ 3.23Å; D127-R134 IonicContact OD2-NH1 2.78Å; D127-R134 PolarHBondContact OD2-NH1 2.78Å; D127-R134 IonicContact OD2-NH2 2.69Å; D127-R134 PolarHBondContact OD2-NH2 2.67Å
128L95.4Very high95.8Very high23 Ų2364 Ų6412%0.1236%0.356CS..THydrogen-bonded Turntrans-63.4-42.6-177.117862000113.6L103 K130 Q131 F142 I144 K149 L152 V153L103-L128 HydrophobicContact CD1-CD1 4.01Å; L103-L128 HydrophobicContact CD2-CD1 4.13Å; L128-K130 VanDerWaalsContact C-N 3.31Å; L128-K130 PolarHBondContact O-N 2.86Å; L128-Q131 WeakPolarHBondContact O-CG 3.48Å; L128-Q131 PolarHBondContact O-N 3.48Å; L128-F142 HydrophobicContact CD1-CE2 4.06Å; L128-F142 HydrophobicContact CD1-CZ 4.02Å; L128-I144 HydrophobicContact CD1-CD1 4.31Å; L128-I144 HydrophobicContact CD1-CG2 4.08Å; L128-K149 HydrophobicContact CD1-CG 4.2Å; L128-K149 HydrophobicContact CG-CG 4.19Å; L128-L152 HydrophobicContact CD2-CB 3.54Å; L128-L152 HydrophobicContact CD2-CD1 4.22Å; L128-V153 HydrophobicContact CB-CG2 4.44Å; L128-V153 HydrophobicContact CD2-CG2 3.76Å; L128-V153 HydrophobicContact CG-CG2 3.84Å
129P93.8Very high95.8Very high79 Ų7966.5 Ų66.551%0.51337%0.373SS..THydrogen-bonded Turntrans-56.6-42.2176.4-28.236.4000113.6D127 V153D127-P129 WeakPolarHBondContact OD1-CD 3.39Å; P129-V153 HydrophobicContact CG-CG1 4.42Å; P129-V153 HydrophobicContact CG-CG2 4.07Å
130K96.7Very high96Very high130 Ų13065.6 Ų65.657%0.56536%0.363SS*.THydrogen-bonded Turntrans-86.5-8.9176.1-67.7175-178.2171.20113.8D127 L128 E132D127-K130 HydrophobicContact CB-CB 4.46Å; D127-K130 CarbonylContact O-C 3.55Å; D127-K130 PolarHBondContact O-N 2.79Å; D127-K130 WeakPolarHBondContact OD1-CB 3.46Å; D127-K130 PolarHBondContact OD1-N 3.02Å; D127-K130 VanDerWaalsContact OD1-N 3.13Å; D127-K130 WeakPolarHBondContact OD2-CD 3.31Å; L128-K130 VanDerWaalsContact C-N 3.31Å; L128-K130 PolarHBondContact O-N 2.86Å; K130-E132 HydrophobicContact CB-CG 4.26Å
131Q97.9Very high96.3Very high44 Ų4467.7 Ų67.721%0.20638%0.38CS..THydrogen-bonded Turntrans56.950.8-177.6-55.6168.2-154.800112.6D127 L128 A141 F142 I144 K149D127-Q131 VanDerWaalsContact O-CA 3.3Å; D127-Q131 WeakPolarHBondContact O-CA 3.38Å; D127-Q131 PolarHBondContact O-N 3.17Å; L128-Q131 WeakPolarHBondContact O-CG 3.48Å; L128-Q131 PolarHBondContact O-N 3.48Å; Q131-A141 CarbonylContact O-C 3.59Å; Q131-A141 WeakPolarHBondContact O-CA 3.36Å; Q131-F142 HydrophobicContact CB-CD2 4.31Å; Q131-F142 HydrophobicContact CB-CE1 4.4Å; Q131-F142 HydrophobicContact CB-CE2 4.18Å; Q131-F142 HydrophobicContact CB-CG 4.48Å; Q131-F142 HydrophobicContact CB-CZ 4.24Å; Q131-F142 VanDerWaalsContact CB-O 3.26Å; Q131-F142 WeakPolarHBondContact CB-O 3.3Å; Q131-F142 HydrophobicContact CG-CE2 4.49Å; Q131-F142 PolarHBondContact NE2-O 3.46Å; Q131-F142 VanDerWaalsContact NE2-O 3.13Å; Q131-F142 VanDerWaalsContact O-CD1 3.26Å; Q131-F142 WeakPolarHBondContact O-CD1 3.35Å; Q131-F142 PolarHBondContact O-N 3.07Å; Q131-I144 HydrophobicContact CG-CG2 4.08Å; Q131-K149 HydrophobicContact CG-CD 3.98Å
132E98Very high96.6Very high54 Ų5461.5 Ų61.525%0.25235%0.347SS..EExtended strand (participates in β ladder)trans-127.7141.4-176.9-70.5173.9178.200112.1D127 K130 R134 C139 Y140 F142D127-E132 HydrophobicContact CB-CB 4.46Å; D127-E132 PolarHBondContact N-O 2.75Å; D127-E132 PolarHBondContact O-N 2.8Å; K130-E132 HydrophobicContact CB-CG 4.26Å; E132-R134 HydrophobicContact CB-CG 4.38Å; E132-R134 IonicContact OE2-CZ 3.53Å; E132-R134 IonicContact OE2-NE 3.84Å; E132-R134 PolarHBondContact OE2-NE 3.21Å; E132-R134 IonicContact OE2-NH2 2.8Å; E132-R134 PolarHBondContact OE2-NH2 3.29Å; E132-C139 VanDerWaalsContact CG-SG 3.56Å; E132-C139 PolarHBondContact OE2-SG 3.22Å; E132-Y140 CarbonylContact C-O 3.55Å; E132-Y140 WeakPolarHBondContact CA-O 3.4Å; E132-F142 VanDerWaalsContact N-CE1 3.26Å
133V98.3Very high96.6Very high0 Ų066 Ų660%037%0.368CS..EExtended strand (participates in β ladder)trans-103.5117.5162.4-176.50000107.8I85 I105 M107 L115 I124 T125 I126 Y140 F142I85-V133 HydrophobicContact CD1-CG1 4.27Å; I85-V133 HydrophobicContact CD1-CG2 4.27Å; I105-V133 HydrophobicContact CD1-CG2 4.07Å; M107-V133 HydrophobicContact CE-CB 3.69Å; M107-V133 HydrophobicContact CE-CG2 3.23Å; M107-V133 HydrophobicContact SD-CB 4.4Å; M107-V133 HydrophobicContact SD-CG2 4.04Å; L115-V133 HydrophobicContact CD1-CG1 4.04Å; L115-V133 HydrophobicContact CD2-CG1 4.02Å; I124-V133 HydrophobicContact CG2-CG1 3.51Å; T125-V133 CarbonylContact O-C 3.57Å; T125-V133 WeakPolarHBondContact O-CA 3.3Å; I126-V133 HydrophobicContact CG1-CG2 4.21Å; V133-Y140 PolarHBondContact N-O 2.79Å; V133-Y140 PolarHBondContact O-N 2.98Å; V133-F142 HydrophobicContact CG2-CD1 3.97Å; V133-F142 HydrophobicContact CG2-CE1 4.21Å
134R97.7Very high96.8Very high72 Ų7261.6 Ų61.627%0.27234%0.34SS..EExtended strand (participates in β ladder)trans-108139.4-176.9-61.2-168.8-172.6127.710.1111.4I124 T125 D127 E132 C139I124-R134 WeakPolarHBondContact CA-O 3.26Å; T125-R134 PolarHBondContact N-O 3.1Å; T125-R134 PolarHBondContact O-N 2.98Å; D127-R134 IonicContact OD2-CZ 3.21Å; D127-R134 VanDerWaalsContact OD2-CZ 3.23Å; D127-R134 IonicContact OD2-NH1 2.78Å; D127-R134 PolarHBondContact OD2-NH1 2.78Å; D127-R134 IonicContact OD2-NH2 2.69Å; D127-R134 PolarHBondContact OD2-NH2 2.67Å; E132-R134 HydrophobicContact CB-CG 4.38Å; E132-R134 IonicContact OE2-CZ 3.53Å; E132-R134 IonicContact OE2-NE 3.84Å; E132-R134 PolarHBondContact OE2-NE 3.21Å; E132-R134 IonicContact OE2-NH2 2.8Å; E132-R134 PolarHBondContact OE2-NH2 3.29Å; R134-C139 HydrophobicContact CG-CB 4.46Å
135T96.8Very high96.7Very high24 Ų2463.8 Ų63.815%0.14735%0.352CS..  trans-123.6177.7172.866.70000107.9L115 I118 E137 S138 Y140L115-T135 HydrophobicContact CD2-CG2 3.48Å; L115-T135 VanDerWaalsContact CD2-CG2 3.48Å; I118-T135 HydrophobicContact CD1-CG2 3.34Å; T135-E137 PolarHBondContact O-N 3.3Å; T135-E137 PolarHBondContact OG1-N 2.9Å; T135-S138 PolarHBondContact N-O 3.13Å; T135-S138 PolarHBondContact OG1-N 2.84Å; T135-S138 PolarHBondContact OG1-O 3.28Å; T135-Y140 HydrophobicContact CG2-CE2 4.08Å
136A94.7Very high96.6Very high87 Ų8764.8 Ų64.872%0.71936%0.36SS*.SBendtrans-61.1-31.3174.700000112.9
137E94Very high96.4Very high171 Ų17166.7 Ų66.780%0.79937%0.373SS*.SBendtrans-105.8-23.9-169.8-59.8-175.917700113.7T135T135-E137 PolarHBondContact O-N 3.3Å; T135-E137 PolarHBondContact OG1-N 2.9Å
138S96.4Very high96.3Very high52 Ų5267 Ų6736%0.36437%0.372SS..  trans-153.1156.4-166.8-71.70000113.3T135 Y140T135-S138 PolarHBondContact N-O 3.13Å; T135-S138 PolarHBondContact OG1-N 2.84Å; T135-S138 PolarHBondContact OG1-O 3.28Å; S138-Y140 WeakPolarHBondContact CB-OH 3.26Å
139C97.4Very high96.2Very high66 Ų6668.5 Ų68.545%0.44638%0.378SS..EExtended strand (participates in β ladder)trans-123.8129.2176.1-174.30000109.4E132 R134E132-C139 VanDerWaalsContact CG-SG 3.56Å; E132-C139 PolarHBondContact OE2-SG 3.22Å; R134-C139 HydrophobicContact CG-CB 4.46Å
140Y98.2Very high96.1Very high41 Ų4170.2 Ų70.216%0.16138%0.379CS..EExtended strand (participates in β ladder)trans-120.2119.1-177-54-78.1000110V111 L115 E132 V133 T135 S138V111-Y140 HydrophobicContact CB-CD1 4.31Å; V111-Y140 HydrophobicContact CG1-CD1 3.61Å; V111-Y140 HydrophobicContact CG1-CD2 3.89Å; V111-Y140 HydrophobicContact CG1-CE1 4.01Å; V111-Y140 HydrophobicContact CG1-CE2 4.27Å; V111-Y140 HydrophobicContact CG1-CG 3.53Å; V111-Y140 HydrophobicContact CG2-CD1 3.73Å; V111-Y140 HydrophobicContact CG2-CE1 4.02Å; V111-Y140 HydrophobicContact CG2-CG 4.44Å; L115-Y140 HydrophobicContact CD2-CD2 4.32Å; L115-Y140 HydrophobicContact CD2-CE2 4.18Å; E132-Y140 CarbonylContact C-O 3.55Å; E132-Y140 WeakPolarHBondContact CA-O 3.4Å; V133-Y140 PolarHBondContact N-O 2.79Å; V133-Y140 PolarHBondContact O-N 2.98Å; T135-Y140 HydrophobicContact CG2-CE2 4.08Å; S138-Y140 WeakPolarHBondContact CB-OH 3.26Å
141A98.1Very high95.8Very high86 Ų8665.3 Ų65.371%0.71136%0.357SS*.EExtended strand (participates in β ladder)trans-74.1146.2175.900000111Q131Q131-A141 CarbonylContact O-C 3.59Å; Q131-A141 WeakPolarHBondContact O-CA 3.36Å
142F97.9Very high95.5Very high10 Ų1065.1 Ų65.14%0.04436%0.358CS..  trans-131.2167.6168.667.4-92.5000111.1I105 M107 I126 L128 Q131 E132 V133 I144I105-F142 HydrophobicContact CD1-CD1 4.22Å; I105-F142 HydrophobicContact CD1-CE1 3.91Å; I105-F142 HydrophobicContact CD1-CE2 4.32Å; I105-F142 HydrophobicContact CD1-CZ 3.97Å; I105-F142 HydrophobicContact CG1-CD2 4.4Å; I105-F142 HydrophobicContact CG1-CE2 4.32Å; I105-F142 HydrophobicContact CG1-CZ 4.45Å; I105-F142 HydrophobicContact CG2-CB 3.59Å; I105-F142 HydrophobicContact CG2-CD1 4.02Å; I105-F142 HydrophobicContact CG2-CD2 3.97Å; I105-F142 HydrophobicContact CG2-CG 3.61Å; M107-F142 HydrophobicContact CE-CB 3.98Å; M107-F142 HydrophobicContact CE-CD1 4.29Å; I126-F142 HydrophobicContact CG2-CE1 4.03Å; I126-F142 HydrophobicContact CG2-CZ 4.11Å; L128-F142 HydrophobicContact CD1-CE2 4.06Å; L128-F142 HydrophobicContact CD1-CZ 4.02Å; Q131-F142 HydrophobicContact CB-CD2 4.31Å; Q131-F142 HydrophobicContact CB-CE1 4.4Å; Q131-F142 HydrophobicContact CB-CE2 4.18Å; Q131-F142 HydrophobicContact CB-CG 4.48Å; Q131-F142 HydrophobicContact CB-CZ 4.24Å; Q131-F142 VanDerWaalsContact CB-O 3.26Å; Q131-F142 WeakPolarHBondContact CB-O 3.3Å; Q131-F142 HydrophobicContact CG-CE2 4.49Å; Q131-F142 PolarHBondContact NE2-O 3.46Å; Q131-F142 VanDerWaalsContact NE2-O 3.13Å; Q131-F142 VanDerWaalsContact O-CD1 3.26Å; Q131-F142 WeakPolarHBondContact O-CD1 3.35Å; Q131-F142 PolarHBondContact O-N 3.07Å; E132-F142 VanDerWaalsContact N-CE1 3.26Å; V133-F142 HydrophobicContact CG2-CD1 3.97Å; V133-F142 HydrophobicContact CG2-CE1 4.21Å; F142-I144 HydrophobicContact CE2-CB 4.43Å; F142-I144 HydrophobicContact CE2-CG2 4.17Å
143Q96.6Very high95.2Very high171 Ų17165.7 Ų65.780%0.79937%0.365SS*.  trans-115.9140.3176.7-66.3-170.8-2700110.6
144I96.7Very high94.6Very high15 Ų1570.3 Ų70.38%0.07739%0.39CS..  trans-142148.5170.7-176.6163.5000107.2L98 L103 L128 Q131 F142 W148 K149 L152L98-I144 HydrophobicContact CD2-CD1 3.88Å; L103-I144 HydrophobicContact CD1-CD1 3.62Å; L128-I144 HydrophobicContact CD1-CD1 4.31Å; L128-I144 HydrophobicContact CD1-CG2 4.08Å; Q131-I144 HydrophobicContact CG-CG2 4.08Å; F142-I144 HydrophobicContact CE2-CB 4.43Å; F142-I144 HydrophobicContact CE2-CG2 4.17Å; I144-W148 HydrophobicContact CD1-CB 4.33Å; I144-W148 HydrophobicContact CG1-CB 4.25Å; I144-K149 HydrophobicContact CG2-CB 3.93Å; I144-K149 HydrophobicContact CG2-CD 4.34Å; I144-K149 HydrophobicContact CG2-CG 4.32Å; I144-L152 HydrophobicContact CD1-CD1 3.93Å
145D95.6Very high93.8Very high75 Ų7570 Ų7040%0.40141%0.409SS..  trans-56.2133.4174173.4-95.1000110.8T147 W148 K149D145-T147 VanDerWaalsContact C-N 3.3Å; D145-T147 PolarHBondContact O-N 2.68Å; D145-T147 WeakPolarHBondContact OD1-CA 3.47Å; D145-T147 VanDerWaalsContact OD1-CB 3.25Å; D145-T147 WeakPolarHBondContact OD1-CB 3.42Å; D145-T147 PolarHBondContact OD1-N 2.91Å; D145-W148 HydrophobicContact CB-CB 4.32Å; D145-W148 HydrophobicContact CB-CG 4.49Å; D145-W148 PolarHBondContact O-N 2.8Å; D145-W148 PolarHBondContact OD1-N 3.25Å; D145-W148 VanDerWaalsContact OD1-N 3.08Å; D145-K149 PolarHBondContact O-N 2.96Å
146P95Very high92.7Very high90 Ų9070.8 Ų70.858%0.58441%0.412SS*.Hα-helixtrans-58.6-37.4-175.9-27.135.5000114.1K149 E150P146-K149 WeakPolarHBondContact O-CB 3.37Å; P146-K149 PolarHBondContact O-N 3.03Å; P146-E150 PolarHBondContact O-N 3.44Å
147T92.1Very high91.7Very high81 Ų8170.5 Ų70.550%0.49740%0.398SS..Hα-helixtrans-66.1-47.2178.7-57.20000109.8D145 K149 E150 K151D145-T147 VanDerWaalsContact C-N 3.3Å; D145-T147 PolarHBondContact O-N 2.68Å; D145-T147 WeakPolarHBondContact OD1-CA 3.47Å; D145-T147 VanDerWaalsContact OD1-CB 3.25Å; D145-T147 WeakPolarHBondContact OD1-CB 3.42Å; D145-T147 PolarHBondContact OD1-N 2.91Å; T147-K149 VanDerWaalsContact C-N 3.33Å; T147-K149 PolarHBondContact O-N 3.41Å; T147-E150 PolarHBondContact O-N 3.35Å; T147-K151 WeakPolarHBondContact O-CG 3.46Å; T147-K151 PolarHBondContact O-N 2.98Å
148W94.1Very high90.6Very high36 Ų3666 Ų6614%0.13638%0.38CS..Hα-helixtrans-63.3-37.3175.6-75.3111.2000113.3M95 L98 K99 I144 D145 K151 L152M95-W148 HydrophobicContact CE-CZ2 3.55Å; L98-W148 HydrophobicContact CB-CD2 3.88Å; L98-W148 HydrophobicContact CB-CE3 3.66Å; L98-W148 HydrophobicContact CB-CH2 4.37Å; L98-W148 HydrophobicContact CB-CZ3 3.91Å; L98-W148 HydrophobicContact CD1-CB 4.22Å; L98-W148 HydrophobicContact CD1-CD2 3.81Å; L98-W148 HydrophobicContact CD1-CE3 4.43Å; L98-W148 HydrophobicContact CD1-CG 3.69Å; L98-W148 HydrophobicContact CD2-CB 4.26Å; L98-W148 HydrophobicContact CD2-CG 4.45Å; L98-W148 HydrophobicContact CG-CD2 4.32Å; L98-W148 HydrophobicContact CG-CE3 4.47Å; L98-W148 HydrophobicContact CG-CG 4.46Å; K99-W148 HydrophobicContact CG-CH2 3.61Å; K99-W148 HydrophobicContact CG-CZ2 4.47Å; K99-W148 HydrophobicContact CG-CZ3 4.27Å; I144-W148 HydrophobicContact CD1-CB 4.33Å; I144-W148 HydrophobicContact CG1-CB 4.25Å; D145-W148 HydrophobicContact CB-CB 4.32Å; D145-W148 HydrophobicContact CB-CG 4.49Å; D145-W148 PolarHBondContact O-N 2.8Å; D145-W148 PolarHBondContact OD1-N 3.25Å; D145-W148 VanDerWaalsContact OD1-N 3.08Å; W148-K151 HydrophobicContact CE3-CD 3.99Å; W148-K151 HydrophobicContact CZ3-CD 3.94Å; W148-K151 PolarHBondContact O-N 3.43Å; W148-L152 WeakPolarHBondContact O-CB 3.36Å; W148-L152 WeakPolarHBondContact O-CG 3.47Å; W148-L152 PolarHBondContact O-N 3.37Å
149K94.6Very high89.4Confident54 Ų5469.3 Ų69.324%0.23539%0.392CS..Hα-helixtrans-57.7-50.2172.9-175.7175.574.9177.80111.1L128 Q131 I144 D145 P146 T147 K151 L152 V153L128-K149 HydrophobicContact CD1-CG 4.2Å; L128-K149 HydrophobicContact CG-CG 4.19Å; Q131-K149 HydrophobicContact CG-CD 3.98Å; I144-K149 HydrophobicContact CG2-CB 3.93Å; I144-K149 HydrophobicContact CG2-CD 4.34Å; I144-K149 HydrophobicContact CG2-CG 4.32Å; D145-K149 PolarHBondContact O-N 2.96Å; P146-K149 WeakPolarHBondContact O-CB 3.37Å; P146-K149 PolarHBondContact O-N 3.03Å; T147-K149 VanDerWaalsContact C-N 3.33Å; T147-K149 PolarHBondContact O-N 3.41Å; K149-K151 VanDerWaalsContact C-N 3.32Å; K149-K151 PolarHBondContact O-N 3.04Å; K149-L152 PolarHBondContact O-N 2.89Å; K149-V153 HydrophobicContact CG-CG2 4.07Å; K149-V153 WeakPolarHBondContact O-CB 3.25Å; K149-V153 VanDerWaalsContact O-CG2 3.25Å; K149-V153 WeakPolarHBondContact O-CG2 3.38Å; K149-V153 PolarHBondContact O-N 3.32Å
150E91.2Very high88.1Confident115 Ų11568.1 Ų68.154%0.53738%0.384SS..Hα-helixtrans-59.7-43.9-179.2-175.5171.5-169.200111.6P146 T147 N154P146-E150 PolarHBondContact O-N 3.44Å; T147-E150 PolarHBondContact O-N 3.35Å; E150-N154 WeakPolarHBondContact O-CB 3.41Å; E150-N154 PolarHBondContact O-N 3.13Å; E150-N154 VanDerWaalsContact O-N 3.09Å; E150-N154 PolarHBondContact O-ND2 2.62Å; E150-N154 VanDerWaalsContact O-ND2 3.15Å
151K91.1Very high86.9Confident27 Ų2767.9 Ų67.912%0.11739%0.385CS..Hα-helixtrans-57.6-52.4175.2-66-165.3-163.9-171.70112.3T147 W148 K149 N154 G155 L156 D158 I161T147-K151 WeakPolarHBondContact O-CG 3.46Å; T147-K151 PolarHBondContact O-N 2.98Å; W148-K151 HydrophobicContact CE3-CD 3.99Å; W148-K151 HydrophobicContact CZ3-CD 3.94Å; W148-K151 PolarHBondContact O-N 3.43Å; K149-K151 VanDerWaalsContact C-N 3.32Å; K149-K151 PolarHBondContact O-N 3.04Å; K151-N154 PolarHBondContact O-N 2.86Å; K151-G155 CarbonylContact O-C 3.58Å; K151-G155 WeakPolarHBondContact O-CA 3.44Å; K151-G155 PolarHBondContact O-N 2.92Å; K151-L156 PolarHBondContact O-N 3.44Å; K151-D158 IonicContact NZ-OD1 2.62Å; K151-D158 PolarHBondContact NZ-OD1 3.32Å; K151-I161 HydrophobicContact CD-CD1 3.56Å; K151-I161 HydrophobicContact CG-CD1 3.74Å
152L91.8Very high85.9Confident40 Ų4067.6 Ų67.621%0.20938%0.375CS..Hα-helixtrans-67.8-38.1-176.4-71.2172.7000113L98 L103 L128 I144 W148 K149L98-L152 HydrophobicContact CD2-CD1 3.72Å; L103-L152 HydrophobicContact CD1-CD1 3.86Å; L128-L152 HydrophobicContact CD2-CB 3.54Å; L128-L152 HydrophobicContact CD2-CD1 4.22Å; I144-L152 HydrophobicContact CD1-CD1 3.93Å; W148-L152 WeakPolarHBondContact O-CB 3.36Å; W148-L152 WeakPolarHBondContact O-CG 3.47Å; W148-L152 PolarHBondContact O-N 3.37Å; K149-L152 PolarHBondContact O-N 2.89Å
153V90.6Very high85Confident67 Ų6772 Ų7241%0.40640%0.399SS..Hα-helixtrans-66.8-40.2178.5168.40000111.3L128 P129 K149L128-V153 HydrophobicContact CB-CG2 4.44Å; L128-V153 HydrophobicContact CD2-CG2 3.76Å; L128-V153 HydrophobicContact CG-CG2 3.84Å; P129-V153 HydrophobicContact CG-CG1 4.42Å; P129-V153 HydrophobicContact CG-CG2 4.07Å; K149-V153 HydrophobicContact CG-CG2 4.07Å; K149-V153 WeakPolarHBondContact O-CB 3.25Å; K149-V153 VanDerWaalsContact O-CG2 3.25Å; K149-V153 WeakPolarHBondContact O-CG2 3.38Å; K149-V153 PolarHBondContact O-N 3.32Å
154N85.5Confident84.3Confident97 Ų9769.8 Ų69.852%0.51939%0.388SS..Hα-helixtrans-92.6-1.9-177-65.9-41.9000113.4E150 K151 L156E150-N154 WeakPolarHBondContact O-CB 3.41Å; E150-N154 PolarHBondContact O-N 3.13Å; E150-N154 VanDerWaalsContact O-N 3.09Å; E150-N154 PolarHBondContact O-ND2 2.62Å; E150-N154 VanDerWaalsContact O-ND2 3.15Å; K151-N154 PolarHBondContact O-N 2.86Å; N154-L156 HydrophobicContact CB-CD1 3.8Å; N154-L156 HydrophobicContact CB-CD2 4.41Å; N154-L156 HydrophobicContact CB-CG 3.65Å; N154-L156 PolarHBondContact O-N 3.15Å
155G80.4Confident83.7Confident65 Ų6574.4 Ų74.467%0.6741%0.405SS*.THydrogen-bonded Turntrans63.428-174.500000113.5K151K151-G155 CarbonylContact O-C 3.58Å; K151-G155 WeakPolarHBondContact O-CA 3.44Å; K151-G155 PolarHBondContact O-N 2.92Å
156L74.5Confident83.3Confident41 Ų4176.5 Ų76.522%0.21541%0.413CS..  trans-82.7132.2-179.9-56.1169.2000110K151 N154 I161K151-L156 PolarHBondContact O-N 3.44Å; N154-L156 HydrophobicContact CB-CD1 3.8Å; N154-L156 HydrophobicContact CB-CD2 4.41Å; N154-L156 HydrophobicContact CB-CG 3.65Å; N154-L156 PolarHBondContact O-N 3.15Å; L156-I161 HydrophobicContact CB-CG1 4.22Å
157D73.4Confident83Confident81 Ų8178.8 Ų78.843%0.43342%0.42SS..  trans-101.4173164.563.521.2000111.4I159 S160 I161D157-I159 PolarHBondContact O-N 3.15Å; D157-I159 PolarHBondContact OD1-N 3.09Å; D157-S160 WeakPolarHBondContact O-CB 3.25Å; D157-S160 PolarHBondContact O-N 2.88Å; D157-S160 VanDerWaalsContact O-N 3.15Å; D157-S160 VanDerWaalsContact OD1-CB 3.3Å; D157-S160 WeakPolarHBondContact OD1-CB 3.35Å; D157-S160 PolarHBondContact OD1-N 3.23Å; D157-S160 PolarHBondContact OD1-OG 3.08Å; D157-I161 WeakPolarHBondContact O-CG1 3.43Å; D157-I161 PolarHBondContact O-N 3.01Å; D157-I161 VanDerWaalsContact O-N 3.07Å
158D72.2Confident82.9Confident77 Ų7781.1 Ų81.141%0.41243%0.425SS..Hα-helixtrans-58.9-33.1-177.9-69.9-23.8000112.2K151 I161 T162K151-D158 IonicContact NZ-OD1 2.62Å; K151-D158 PolarHBondContact NZ-OD1 3.32Å; D158-I161 PolarHBondContact O-N 3.03Å; D158-T162 PolarHBondContact O-N 3.48Å; D158-T162 PolarHBondContact O-OG1 3.07Å; D158-T162 VanDerWaalsContact O-OG1 3.08Å
159I70.8Confident82.7Confident120 Ų12082.5 Ų82.562%0.61544%0.435SS*.Hα-helixtrans-67.3-47.4177.3-60.2172.1000109.8D157 I161 T162 L163D157-I159 PolarHBondContact O-N 3.15Å; D157-I159 PolarHBondContact OD1-N 3.09Å; I159-I161 PolarHBondContact O-N 3.08Å; I159-T162 PolarHBondContact O-N 3.05Å; I159-T162 VanDerWaalsContact O-N 3.14Å; I159-L163 HydrophobicContact CG2-CD1 4.09Å; I159-L163 HydrophobicContact CG2-CG 4.41Å; I159-L163 WeakPolarHBondContact O-CG 3.37Å; I159-L163 PolarHBondContact O-N 3.38Å
160S70.1Confident82.5Confident41 Ų4182.9 Ų82.929%0.28744%0.441SS..Hα-helixtrans-59.8-36.9179.3-57.30000111.7D157 Q164D157-S160 WeakPolarHBondContact O-CB 3.25Å; D157-S160 PolarHBondContact O-N 2.88Å; D157-S160 VanDerWaalsContact O-N 3.15Å; D157-S160 VanDerWaalsContact OD1-CB 3.3Å; D157-S160 WeakPolarHBondContact OD1-CB 3.35Å; D157-S160 PolarHBondContact OD1-N 3.23Å; D157-S160 PolarHBondContact OD1-OG 3.08Å; S160-Q164 WeakPolarHBondContact O-CG 3.46Å; S160-Q164 PolarHBondContact O-N 3.3Å
161I72.4Confident82.6Confident37 Ų3779.2 Ų79.219%0.1943%0.431CS..Hα-helixtrans-69.4-46.2175-64.7168000110.6K151 L156 D157 D158 I159 L163 Q164 Y165K151-I161 HydrophobicContact CD-CD1 3.56Å; K151-I161 HydrophobicContact CG-CD1 3.74Å; L156-I161 HydrophobicContact CB-CG1 4.22Å; D157-I161 WeakPolarHBondContact O-CG1 3.43Å; D157-I161 PolarHBondContact O-N 3.01Å; D157-I161 VanDerWaalsContact O-N 3.07Å; D158-I161 PolarHBondContact O-N 3.03Å; I159-I161 PolarHBondContact O-N 3.08Å; I161-L163 PolarHBondContact O-N 3.14Å; I161-Q164 WeakPolarHBondContact O-CB 3.47Å; I161-Q164 PolarHBondContact O-N 3.33Å; I161-Y165 HydrophobicContact CG2-CD2 4.45Å; I161-Y165 HydrophobicContact CG2-CE2 3.91Å; I161-Y165 WeakPolarHBondContact O-CD2 3.18Å
162T77.8Confident82.6Confident80 Ų8085.5 Ų85.549%0.49146%0.455SS..Hα-helixtrans-58.2-39.2175.8-60.30000111.8D158 I159 Q164 Y165 I169D158-T162 PolarHBondContact O-N 3.48Å; D158-T162 PolarHBondContact O-OG1 3.07Å; D158-T162 VanDerWaalsContact O-OG1 3.08Å; I159-T162 PolarHBondContact O-N 3.05Å; I159-T162 VanDerWaalsContact O-N 3.14Å; T162-Q164 VanDerWaalsContact C-N 3.26Å; T162-Q164 PolarHBondContact O-N 3.25Å; T162-Y165 PolarHBondContact O-N 3.27Å; T162-I169 HydrophobicContact CG2-CD1 3.88Å
163L78.8Confident82.6Confident103 Ų10389.2 Ų89.254%0.53947%0.471SS..Hα-helixtrans-64.7-26.1176.3-71172.2000113.3I159 I161 Y165 E166I159-L163 HydrophobicContact CG2-CD1 4.09Å; I159-L163 HydrophobicContact CG2-CG 4.41Å; I159-L163 WeakPolarHBondContact O-CG 3.37Å; I159-L163 PolarHBondContact O-N 3.38Å; I161-L163 PolarHBondContact O-N 3.14Å; L163-Y165 PolarHBondContact O-N 3.03Å; L163-E166 WeakPolarHBondContact O-CB 3.37Å; L163-E166 PolarHBondContact O-N 3.34Å
164Q81Confident82.7Confident123 Ų12393.6 Ų93.658%0.57549%0.488SS*.Hα-helixtrans-66.9-19.2173-68.31738.100112.7S160 I161 T162S160-Q164 WeakPolarHBondContact O-CG 3.46Å; S160-Q164 PolarHBondContact O-N 3.3Å; I161-Q164 WeakPolarHBondContact O-CB 3.47Å; I161-Q164 PolarHBondContact O-N 3.33Å; T162-Q164 VanDerWaalsContact C-N 3.26Å; T162-Q164 PolarHBondContact O-N 3.25Å
165Y84.3Confident83Confident113 Ų11396.7 Ų96.744%0.44350%0.496SS..THydrogen-bonded Turntrans-99.912.5178.1-62.8-72.5000112.9I161 T162 L163 D167 E168 I169I161-Y165 HydrophobicContact CG2-CD2 4.45Å; I161-Y165 HydrophobicContact CG2-CE2 3.91Å; I161-Y165 WeakPolarHBondContact O-CD2 3.18Å; T162-Y165 PolarHBondContact O-N 3.27Å; L163-Y165 PolarHBondContact O-N 3.03Å; Y165-D167 VanDerWaalsContact C-N 3.32Å; Y165-D167 PolarHBondContact O-N 2.9Å; Y165-E168 VanDerWaalsContact CD1-OE2 3.23Å; Y165-E168 WeakPolarHBondContact CD1-OE2 3.23Å; Y165-E168 PolarHBondContact O-N 3.13Å; Y165-I169 VanDerWaalsContact O-CG1 3.31Å; Y165-I169 WeakPolarHBondContact O-CG1 3.37Å; Y165-I169 PolarHBondContact O-N 3.44Å
166E86.9Confident83.3Confident119 Ų11997.7 Ų97.756%0.55649%0.485SS*.Hα-helixtrans-52.9-45.3-175.3-177.1172-158.500113L163 E168 I169 T170L163-E166 WeakPolarHBondContact O-CB 3.37Å; L163-E166 PolarHBondContact O-N 3.34Å; E166-E168 PolarHBondContact O-N 3.45Å; E166-I169 PolarHBondContact O-N 2.84Å; E166-T170 WeakPolarHBondContact O-CB 3.31Å; E166-T170 PolarHBondContact O-N 3.14Å; E166-T170 PolarHBondContact O-OG1 3.03Å
167D89.6Confident83.7Confident138 Ų13899.6 Ų99.674%0.73850%0.5SS*.Hα-helixtrans-65.2-38.2178.1-70.2-23.9000112.3Y165 A171Y165-D167 VanDerWaalsContact C-N 3.32Å; Y165-D167 PolarHBondContact O-N 2.9Å; D167-A171 VanDerWaalsContact O-CB 3.29Å; D167-A171 WeakPolarHBondContact O-CB 3.47Å; D167-A171 PolarHBondContact O-N 3.31Å
168E90.4Very high84Confident130 Ų130102.2 Ų102.261%0.60752%0.519SS*.Hα-helixtrans-72.7-39179.5-64.5178.5-168.700111.7Y165 E166 A171 Y172Y165-E168 VanDerWaalsContact CD1-OE2 3.23Å; Y165-E168 WeakPolarHBondContact CD1-OE2 3.23Å; Y165-E168 PolarHBondContact O-N 3.13Å; E166-E168 PolarHBondContact O-N 3.45Å; E168-A171 PolarHBondContact O-N 2.84Å; E168-Y172 WeakPolarHBondContact O-CB 3.48Å; E168-Y172 PolarHBondContact O-N 3.18Å
169I89.3Confident84.3Confident65 Ų65108.4 Ų108.433%0.33354%0.538SS..Hα-helixtrans-61.2-49.3172.5-67.5166.1000108.8T162 Y165 E166 A171 Y172 E173T162-I169 HydrophobicContact CG2-CD1 3.88Å; Y165-I169 VanDerWaalsContact O-CG1 3.31Å; Y165-I169 WeakPolarHBondContact O-CG1 3.37Å; Y165-I169 PolarHBondContact O-N 3.44Å; E166-I169 PolarHBondContact O-N 2.84Å; I169-A171 PolarHBondContact O-N 3.02Å; I169-Y172 WeakPolarHBondContact O-CB 3.4Å; I169-Y172 PolarHBondContact O-N 3.25Å; I169-Y172 VanDerWaalsContact O-N 3.13Å; I169-E173 HydrophobicContact CG2-CG 4.36Å; I169-E173 WeakPolarHBondContact O-CG 3.35Å; I169-E173 PolarHBondContact O-N 2.79Å
170T90.9Very high84.3Confident61 Ų61115.1 Ų115.137%0.37457%0.567SS.*Hα-helixtrans-58.5-48.8177.8-57.20000111.4E166 Y172 E173 E174E166-T170 WeakPolarHBondContact O-CB 3.31Å; E166-T170 PolarHBondContact O-N 3.14Å; E166-T170 PolarHBondContact O-OG1 3.03Å; T170-Y172 PolarHBondContact O-N 2.97Å; T170-E173 PolarHBondContact O-N 3.29Å; T170-E174 WeakPolarHBondContact O-CG 3.36Å; T170-E174 PolarHBondContact O-N 3.49Å
171A92.6Very high85Confident39 Ų39118.8 Ų118.832%0.32258%0.581SS.*Hα-helixtrans-66.4-24.717900000113.5D167 E168 I169 K175D167-A171 VanDerWaalsContact O-CB 3.29Å; D167-A171 WeakPolarHBondContact O-CB 3.47Å; D167-A171 PolarHBondContact O-N 3.31Å; E168-A171 PolarHBondContact O-N 2.84Å; I169-A171 PolarHBondContact O-N 3.02Å; A171-K175 WeakPolarHBondContact O-CD 3.31Å; A171-K175 WeakPolarHBondContact O-CE 3.45Å; A171-K175 WeakPolarHBondContact O-CG 3.39Å
172Y90.9Very high85.7Confident159 Ų159123.1 Ų123.162%0.62460%0.602SS**Hα-helixtrans-76.8-45.1171179.2-97.9000111.1E168 I169 T170 E174 K175 I176E168-Y172 WeakPolarHBondContact O-CB 3.48Å; E168-Y172 PolarHBondContact O-N 3.18Å; I169-Y172 WeakPolarHBondContact O-CB 3.4Å; I169-Y172 PolarHBondContact O-N 3.25Å; I169-Y172 VanDerWaalsContact O-N 3.13Å; T170-Y172 PolarHBondContact O-N 2.97Å; Y172-E174 VanDerWaalsContact C-N 3.32Å; Y172-E174 PolarHBondContact O-N 3.4Å; Y172-K175 WeakPolarHBondContact O-CA 3.39Å; Y172-K175 WeakPolarHBondContact O-CB 3.41Å; Y172-K175 PolarHBondContact O-N 2.94Å; Y172-I176 HydrophobicContact CD1-CD1 4.07Å; Y172-I176 HydrophobicContact CD1-CG1 4.21Å; Y172-I176 HydrophobicContact CE1-CD1 3.83Å; Y172-I176 HydrophobicContact CE1-CG1 3.94Å; Y172-I176 PolarHBondContact O-N 3.36Å
173E91.8Very high86.1Confident118 Ų118125.5 Ų125.555%0.55161%0.608SS**Hα-helixtrans-58.6-40.8177.4-74.5-177.4157.400112.3I169 T170 K175 I176I169-E173 HydrophobicContact CG2-CG 4.36Å; I169-E173 WeakPolarHBondContact O-CG 3.35Å; I169-E173 PolarHBondContact O-N 2.79Å; T170-E173 PolarHBondContact O-N 3.29Å; E173-K175 PolarHBondContact O-N 3.47Å; E173-K175 VanDerWaalsContact O-N 3.09Å; E173-I176 HydrophobicContact CG-CD1 4.26Å; E173-I176 WeakPolarHBondContact O-CB 3.42Å; E173-I176 PolarHBondContact O-N 3.09Å
174E92.2Very high86.6Confident159 Ų159126.8 Ų126.874%0.74361%0.612SS**THydrogen-bonded Turntrans-58.8-21.9173.8-73.9-178.5164.300113.7T170 Y172T170-E174 WeakPolarHBondContact O-CG 3.36Å; T170-E174 PolarHBondContact O-N 3.49Å; Y172-E174 VanDerWaalsContact C-N 3.32Å; Y172-E174 PolarHBondContact O-N 3.4Å
175K91.8Very high86.9Confident162 Ų162127.1 Ų127.170%0.70461%0.614SS**THydrogen-bonded Turntrans-97.2-8.5179.1-63.1169.8-172.3162.30112.9A171 Y172 E173 P177A171-K175 WeakPolarHBondContact O-CD 3.31Å; A171-K175 WeakPolarHBondContact O-CE 3.45Å; A171-K175 WeakPolarHBondContact O-CG 3.39Å; Y172-K175 WeakPolarHBondContact O-CA 3.39Å; Y172-K175 WeakPolarHBondContact O-CB 3.41Å; Y172-K175 PolarHBondContact O-N 2.94Å; E173-K175 PolarHBondContact O-N 3.47Å; E173-K175 VanDerWaalsContact O-N 3.09Å; K175-P177 VanDerWaalsContact O-CD 3.31Å; K175-P177 WeakPolarHBondContact O-CD 3.29Å
176I86.8Confident87.1Confident86 Ų86128 Ų12844%0.44163%0.626SS.*SBendtrans-67.9120.8178.5-64177000107.7Y172 E173 T178Y172-I176 HydrophobicContact CD1-CD1 4.07Å; Y172-I176 HydrophobicContact CD1-CG1 4.21Å; Y172-I176 HydrophobicContact CE1-CD1 3.83Å; Y172-I176 HydrophobicContact CE1-CG1 3.94Å; Y172-I176 PolarHBondContact O-N 3.36Å; E173-I176 HydrophobicContact CG-CD1 4.26Å; E173-I176 WeakPolarHBondContact O-CB 3.42Å; E173-I176 PolarHBondContact O-N 3.09Å; I176-T178 PolarHBondContact O-N 2.91Å
177P83.1Confident87.1Confident81 Ų81128.6 Ų128.653%0.52663%0.63SS.*  trans-60.4132.6173.2-18.530.8000109.9K175 Y179K175-P177 VanDerWaalsContact O-CD 3.31Å; K175-P177 WeakPolarHBondContact O-CD 3.29Å; P177-Y179 WeakPolarHBondContact O-CD2 3.42Å; P177-Y179 PolarHBondContact O-N 2.96Å; P177-Y179 VanDerWaalsContact O-N 3.14Å
178T79.7Confident86.9Confident136 Ų136127.9 Ų127.983%0.83462%0.622SS**  trans-65.5113.4163.827.70000108.4I176I176-T178 PolarHBondContact O-N 2.91Å
179Y79.4Confident86.6Confident206 Ų206127.8 Ų127.881%0.80862%0.623SS**  trans-83110.2165.4-65.6-81.8000107.3P177P177-Y179 WeakPolarHBondContact O-CD2 3.42Å; P177-Y179 PolarHBondContact O-N 2.96Å; P177-Y179 VanDerWaalsContact O-N 3.14Å
180E70.9Confident86.4Confident261 Ų261133.5 Ų133.5100%1.2265%0.65SS**  trans-78.90165-70-171166.200111.4

Retrieved 180 of 180 residues in 185.8 ms (Link to these results)

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