A0A077ZF18_TRITR Loading...

3-isopropylmalate dehydratase

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

AlphaFold DB , UniProt , Accession A0A077ZF18, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 295 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
1M91.7Very high96.7Very high97 Ų9750.2 Ų50.248%0.47826%0.261SS..  058.40-58.3-168.9-46.700110I59 R113 Q114 A117M1-I59 HydrophobicContact CG-CG2 4.27Å; M1-I59 HydrophobicContact SD-CG2 4.29Å; M1-R113 HydrophobicContact SD-CB 4.23Å; M1-Q114 HydrophobicContact CE-CG 3.88Å; M1-A117 HydrophobicContact CG-CB 4.13Å; M1-A117 HydrophobicContact SD-CB 3.61Å
2N94.8Very high96.6Very high93 Ų9346.6 Ų46.650%0.49724%0.243SC..  trans-82.1142.6173.9-65.2-12.9000108.2I5 G61N2-I5 HydrophobicContact CB-CD1 4.2Å; N2-I5 HydrophobicContact CB-CG1 4.13Å; N2-G61 VanDerWaalsContact O-CA 3.31Å; N2-G61 WeakPolarHBondContact O-CA 3.32Å; N2-G61 PolarHBondContact O-N 2.71Å; N2-G61 VanDerWaalsContact O-N 3.15Å
3D97.2Very high96.4Very high87 Ų8755.2 Ų55.247%0.46528%0.277SS..SBendtrans-81.9158.6171-57.9-32.5000110.2I5 G61 D62D3-I5 VanDerWaalsContact C-N 3.3Å; D3-I5 PolarHBondContact O-N 3.47Å; D3-G61 WeakPolarHBondContact OD1-CA 3.27Å; D3-D62 CarbonylContact C-O 3.6Å; D3-D62 WeakPolarHBondContact CA-O 3.44Å; D3-D62 PolarHBondContact OD1-N 2.94Å
4N97.5Very high96.2Very high91 Ų9158.6 Ų58.649%0.48729%0.292SS..  trans58.138.3174.2-50.3-66.6000113.6D6 Q9 D62 N63N4-D6 PolarHBondContact O-N 3.24Å; N4-D6 VanDerWaalsContact O-N 3.08Å; N4-Q9 PolarHBondContact O-OE1 3.2Å; N4-D62 PolarHBondContact N-O 3.41Å; N4-N63 WeakPolarHBondContact OD1-CB 3.3Å; N4-N63 PolarHBondContact OD1-ND2 3.45Å
5I97.9Very high96Very high12 Ų1257.2 Ų57.26%0.06228%0.283CS..  trans-68.6106.5168.3-55.7-174000107.5N2 D3 Q9 L10 L29 W32 S60 F64 G65 S66N2-I5 HydrophobicContact CB-CD1 4.2Å; N2-I5 HydrophobicContact CB-CG1 4.13Å; D3-I5 VanDerWaalsContact C-N 3.3Å; D3-I5 PolarHBondContact O-N 3.47Å; I5-Q9 VanDerWaalsContact CA-OE1 3.29Å; I5-Q9 HydrophobicContact CG2-CB 4.42Å; I5-L10 HydrophobicContact CG2-CD2 3.84Å; I5-L10 HydrophobicContact CG2-CG 3.92Å; I5-L29 HydrophobicContact CG2-CD2 4.26Å; I5-W32 HydrophobicContact CD1-CH2 4.14Å; I5-W32 HydrophobicContact CD1-CZ3 4Å; I5-W32 HydrophobicContact CG1-CH2 4.03Å; I5-W32 HydrophobicContact CG1-CZ3 4.39Å; I5-W32 HydrophobicContact CG2-CH2 4.45Å; I5-S60 WeakPolarHBondContact CD1-OG 3.35Å; I5-F64 HydrophobicContact CB-CD2 3.8Å; I5-F64 HydrophobicContact CB-CE2 4.04Å; I5-F64 HydrophobicContact CD1-CD2 4.16Å; I5-F64 HydrophobicContact CD1-CE2 4.07Å; I5-F64 HydrophobicContact CG1-CD2 4.36Å; I5-F64 HydrophobicContact CG2-CD2 4.22Å; I5-F64 HydrophobicContact CG2-CE2 3.96Å; I5-G65 WeakPolarHBondContact O-CA 3.35Å; I5-G65 PolarHBondContact O-N 2.79Å; I5-S66 PolarHBondContact O-N 2.95Å
6D97.8Very high95.8Very high47 Ų4756.8 Ų56.825%0.25128%0.282SS..BIsolated β-bridgetrans-90171.1-177.871.939.8000112.7N4 D8 Q9 L10 S66N4-D6 PolarHBondContact O-N 3.24Å; N4-D6 VanDerWaalsContact O-N 3.08Å; D6-D8 VanDerWaalsContact C-N 3.28Å; D6-D8 PolarHBondContact O-N 2.73Å; D6-D8 WeakPolarHBondContact OD1-CA 3.47Å; D6-D8 WeakPolarHBondContact OD1-CB 3.4Å; D6-D8 PolarHBondContact OD1-N 2.82Å; D6-Q9 PolarHBondContact O-N 2.96Å; D6-Q9 WeakPolarHBondContact OD1-CG 3.49Å; D6-Q9 PolarHBondContact OD1-N 2.87Å; D6-L10 WeakPolarHBondContact O-CG 3.26Å; D6-L10 PolarHBondContact O-N 3.26Å; D6-S66 CarbonylContact C-O 3.58Å; D6-S66 WeakPolarHBondContact CA-O 3.4Å; D6-S66 WeakPolarHBondContact CB-O 3.36Å
7T97.3Very high95.4Very high2 Ų264.4 Ų64.41%0.01231%0.313CS..Hα-helixtrans-68.2-21.6-179.5480000114.4I11 S66 S68 R70 A73T7-I11 PolarHBondContact O-N 3.01Å; T7-I11 VanDerWaalsContact O-N 3.09Å; T7-S66 WeakPolarHBondContact CG2-O 3.34Å; T7-S66 PolarHBondContact N-O 3.18Å; T7-S66 PolarHBondContact OG1-O 3.19Å; T7-S68 PolarHBondContact OG1-N 3.5Å; T7-S68 PolarHBondContact OG1-O 3.19Å; T7-R70 HydrophobicContact CG2-CB 4.14Å; T7-R70 PolarHBondContact O-NH1 3.35Å; T7-A73 HydrophobicContact CG2-CB 3.97Å
8D96.7Very high94.8Very high63 Ų6363.3 Ų63.334%0.33732%0.317SS..Hα-helixtrans-75.1-38.9172.9-84.4-61000111.4D6 I11 P12 R70D6-D8 VanDerWaalsContact C-N 3.28Å; D6-D8 PolarHBondContact O-N 2.73Å; D6-D8 WeakPolarHBondContact OD1-CA 3.47Å; D6-D8 WeakPolarHBondContact OD1-CB 3.4Å; D6-D8 PolarHBondContact OD1-N 2.82Å; D8-I11 CarbonylContact O-C 3.5Å; D8-I11 VanDerWaalsContact O-C 3.23Å; D8-P12 WeakPolarHBondContact O-CA 3.25Å; D8-R70 IonicContact OD1-CZ 3.69Å; D8-R70 IonicContact OD1-NH1 2.87Å; D8-R70 PolarHBondContact OD1-NH1 2.81Å; D8-R70 IonicContact OD1-NH2 3.45Å; D8-R70 PolarHBondContact OD1-NH2 3.35Å; D8-R70 IonicContact OD2-NH2 3.35Å; D8-R70 PolarHBondContact OD2-NH2 2.68Å
9Q97.7Very high94.2Very high60 Ų6067.5 Ų67.528%0.2835%0.346SS..Hα-helixtrans-67.4-44.6172.7-66.8173.2-42.600111.2N4 I5 D6 I11 L29 W32N4-Q9 PolarHBondContact O-OE1 3.2Å; I5-Q9 VanDerWaalsContact CA-OE1 3.29Å; I5-Q9 HydrophobicContact CG2-CB 4.42Å; D6-Q9 PolarHBondContact O-N 2.96Å; D6-Q9 WeakPolarHBondContact OD1-CG 3.49Å; D6-Q9 PolarHBondContact OD1-N 2.87Å; Q9-I11 VanDerWaalsContact C-N 3.35Å; Q9-I11 PolarHBondContact O-N 3.31Å; Q9-L29 WeakPolarHBondContact O-CA 3.48Å; Q9-L29 WeakPolarHBondContact O-CD2 3.38Å; Q9-W32 HydrophobicContact CG-CZ2 4.46Å
10L97.8Very high93.9Very high0 Ų068.9 Ų68.90%035%0.354CS..Hα-helixtrans-59.3-45.7176-72.3173.1000111.6I5 D6 L28 L29 F64 A73 L77I5-L10 HydrophobicContact CG2-CD2 3.84Å; I5-L10 HydrophobicContact CG2-CG 3.92Å; D6-L10 WeakPolarHBondContact O-CG 3.26Å; D6-L10 PolarHBondContact O-N 3.26Å; L10-L28 HydrophobicContact CD2-CD1 4.16Å; L10-L28 CarbonylContact O-C 3.58Å; L10-L28 WeakPolarHBondContact O-CA 3.28Å; L10-L29 HydrophobicContact CD2-CD2 3.97Å; L10-L29 HydrophobicContact CD2-CG 4.36Å; L10-L29 PolarHBondContact O-N 3.26Å; L10-F64 HydrophobicContact CD1-CE1 4.2Å; L10-F64 HydrophobicContact CD1-CZ 4.05Å; L10-F64 HydrophobicContact CD2-CE2 3.95Å; L10-F64 HydrophobicContact CD2-CZ 3.65Å; L10-F64 HydrophobicContact CG-CZ 4.46Å; L10-A73 HydrophobicContact CB-CB 4.05Å; L10-A73 HydrophobicContact CD1-CB 4Å; L10-L77 HydrophobicContact CD1-CD1 4.46Å; L10-L77 HydrophobicContact CD2-CD2 4.42Å
11I96.9Very high93.7Very high0 Ų070.1 Ų70.10%036%0.357CS..SBendtrans-150.3110.3176.8-178.1162.5000111.4T7 D8 Q9 F15 L16 F24 R70 H72 A73 A76T7-I11 PolarHBondContact O-N 3.01Å; T7-I11 VanDerWaalsContact O-N 3.09Å; D8-I11 CarbonylContact O-C 3.5Å; D8-I11 VanDerWaalsContact O-C 3.23Å; Q9-I11 VanDerWaalsContact C-N 3.35Å; Q9-I11 PolarHBondContact O-N 3.31Å; I11-F15 HydrophobicContact CD1-CB 4.3Å; I11-F15 HydrophobicContact CG1-CB 4.24Å; I11-F15 HydrophobicContact CG1-CD2 4.47Å; I11-L16 HydrophobicContact CD1-CD2 3.97Å; I11-L16 HydrophobicContact CG1-CD2 3.98Å; I11-L16 HydrophobicContact CG2-CD2 4.23Å; I11-F24 HydrophobicContact CD1-CB 4.2Å; I11-F24 HydrophobicContact CD1-CD1 3.32Å; I11-F24 HydrophobicContact CD1-CE1 3.96Å; I11-F24 HydrophobicContact CD1-CG 4.1Å; I11-R70 HydrophobicContact CG2-CG 4.3Å; I11-R70 PolarHBondContact O-NH1 2.83Å; I11-H72 HydrophobicContact CD1-CB 4.35Å; I11-H72 HydrophobicContact CG2-CB 4.28Å; I11-A73 HydrophobicContact CG2-CB 3.9Å; I11-A76 HydrophobicContact CB-CB 4.4Å; I11-A76 HydrophobicContact CD1-CB 4.09Å
12P95.5Very high93.8Very high7 Ų772.6 Ų72.65%0.04537%0.365CS..  trans-60.7143179.5-28.535.8000113.3D8 Q14 F15 F30 E31D8-P12 WeakPolarHBondContact O-CA 3.25Å; P12-Q14 HydrophobicContact CB-CG 4.28Å; P12-Q14 PolarHBondContact O-N 3.14Å; P12-F15 HydrophobicContact CB-CD2 3.92Å; P12-F15 HydrophobicContact CB-CE2 3.89Å; P12-F15 HydrophobicContact CG-CD2 4.2Å; P12-F15 HydrophobicContact CG-CE2 3.91Å; P12-F15 WeakPolarHBondContact O-CD2 3.02Å; P12-F15 PolarHBondContact O-N 3.23Å; P12-F15 VanDerWaalsContact O-N 3.08Å; P12-F30 HydrophobicContact CG-CB 4.14Å; P12-E31 HydrophobicContact CG-CG 4.38Å
13K94.3Very high93.7Very high158 Ų15870 Ų7069%0.68736%0.36SS*.G310 helixtrans-53.3-26.4-175.468.3-174.7177.2-172.40115.5F15 L16K13-F15 PolarHBondContact O-N 3.25Å; K13-L16 HydrophobicContact CB-CD1 4.3Å; K13-L16 WeakPolarHBondContact O-CG 3.48Å; K13-L16 PolarHBondContact O-N 2.93Å
14Q93.7Very high93.6Very high103 Ų10366 Ų6648%0.48134%0.338SS..G310 helixtrans-65.2-21.6-178.966-150.232.800113.8P12P12-Q14 HydrophobicContact CB-CG 4.28Å; P12-Q14 PolarHBondContact O-N 3.14Å
15F93.7Very high93.6Very high38 Ų3861.8 Ų61.817%0.16732%0.316CS..G310 helixtrans-88-10.7-179.4-56.9-61.2000113.3I11 P12 K13 K17 F24 N27 F30I11-F15 HydrophobicContact CD1-CB 4.3Å; I11-F15 HydrophobicContact CG1-CB 4.24Å; I11-F15 HydrophobicContact CG1-CD2 4.47Å; P12-F15 HydrophobicContact CB-CD2 3.92Å; P12-F15 HydrophobicContact CB-CE2 3.89Å; P12-F15 HydrophobicContact CG-CD2 4.2Å; P12-F15 HydrophobicContact CG-CE2 3.91Å; P12-F15 WeakPolarHBondContact O-CD2 3.02Å; P12-F15 PolarHBondContact O-N 3.23Å; P12-F15 VanDerWaalsContact O-N 3.08Å; K13-F15 PolarHBondContact O-N 3.25Å; F15-K17 PolarHBondContact O-N 2.97Å; F15-F24 VanDerWaalsContact O-CE1 3.28Å; F15-F24 WeakPolarHBondContact O-CE1 3.44Å; F15-N27 HydrophobicContact CB-CB 4.28Å; F15-N27 HydrophobicContact CD1-CB 4.2Å; F15-N27 HydrophobicContact CD2-CB 3.74Å; F15-N27 HydrophobicContact CE2-CB 4.08Å; F15-N27 HydrophobicContact CG-CB 3.81Å; F15-N27 HydrophobicContact CZ-CB 4.45Å; F15-F30 HydrophobicContact CE2-CB 3.84Å; F15-F30 HydrophobicContact CE2-CD1 4.11Å; F15-F30 AromaticContact CE2-CD2 3.96Å; F15-F30 HydrophobicContact CE2-CD2 3.96Å; F15-F30 AromaticContact CE2-CG 3.7Å; F15-F30 HydrophobicContact CE2-CG 3.7Å; F15-F30 HydrophobicContact CZ-CB 4.34Å; F15-F30 AromaticContact CZ-CD1 4Å; F15-F30 HydrophobicContact CZ-CD1 4Å; F15-F30 AromaticContact CZ-CD2 3.59Å; F15-F30 HydrophobicContact CZ-CD2 3.59Å; F15-F30 HydrophobicContact CZ-CE1 4.19Å; F15-F30 AromaticContact CZ-CE2 3.82Å; F15-F30 HydrophobicContact CZ-CE2 3.82Å; F15-F30 AromaticContact CZ-CG 3.7Å; F15-F30 HydrophobicContact CZ-CG 3.7Å; F15-F30 HydrophobicContact CZ-CZ 4.11Å
16L92.7Very high93.4Very high50 Ų5066.9 Ų66.926%0.26234%0.338SS..THydrogen-bonded Turntrans-79.534.1-170.9-48-178.5000114.4I11 K13 R70 H72I11-L16 HydrophobicContact CD1-CD2 3.97Å; I11-L16 HydrophobicContact CG1-CD2 3.98Å; I11-L16 HydrophobicContact CG2-CD2 4.23Å; K13-L16 HydrophobicContact CB-CD1 4.3Å; K13-L16 WeakPolarHBondContact O-CG 3.48Å; K13-L16 PolarHBondContact O-N 2.93Å; L16-R70 HydrophobicContact CD1-CG 4.2Å; L16-R70 HydrophobicContact CD2-CG 4.42Å; L16-H72 HydrophobicContact CD2-CB 3.53Å
17K88.8Confident93.4Very high186 Ų18665 Ų6581%0.80933%0.328SS*.THydrogen-bonded Turntrans-98.6-19.1-179.1-65.4-179.7-177.4176.90113.1F15F15-K17 PolarHBondContact O-N 2.97Å
18A85.1Confident93.4Very high46 Ų4665 Ų6538%0.3833%0.328SS..  trans-80.8145178.900000110.8F24A18-F24 HydrophobicContact CB-CE1 4.43Å; A18-F24 HydrophobicContact CB-CE2 4.1Å; A18-F24 HydrophobicContact CB-CZ 3.69Å
19V83.1Confident93.4Very high143 Ų14362.2 Ų62.287%0.86731%0.313SS*.  trans-101.7-14.8176.2-63.50000112.7
20D88.8Confident93.4Very high95 Ų9560 Ų6051%0.50830%0.302SS..SBendtrans-81.9139.3173.1-170.1-15.8000108.9K22 F24D20-K22 PolarHBondContact O-N 3.21Å; D20-K22 PolarHBondContact OD1-N 2.81Å; D20-K22 VanDerWaalsContact OD1-N 3.1Å; D20-F24 WeakPolarHBondContact O-CE2 3.35Å
21K89.7Confident93.4Very high95 Ų9566.3 Ų66.341%0.41333%0.332SS..SBendtrans-65.2-17.4176.8-60-169.8178.2-169.60112.6W75 N101K21-W75 HydrophobicContact CB-CD2 4.24Å; K21-W75 HydrophobicContact CB-CG 4.27Å; K21-W75 HydrophobicContact CG-CD2 3.92Å; K21-W75 HydrophobicContact CG-CE3 4.31Å; K21-W75 HydrophobicContact CG-CG 4.26Å; K21-W75 HydrophobicContact CG-CZ2 4.21Å; K21-N101 PolarHBondContact NZ-OD1 2.93Å
22K92.4Very high93.4Very high149 Ų14969.2 Ų69.265%0.64834%0.343SS*.THydrogen-bonded Turntrans-85.5153.4-179.6-64.7-177.5179179.30113.9D20D20-K22 PolarHBondContact O-N 3.21Å; D20-K22 PolarHBondContact OD1-N 2.81Å; D20-K22 VanDerWaalsContact OD1-N 3.1Å
23G93.3Very high93.5Very high38 Ų3869.2 Ų69.239%0.39234%0.342SS..THydrogen-bonded Turntrans85.37.4174.900000114.3N27 D79G23-N27 PolarHBondContact O-ND2 3.49Å; G23-D79 VanDerWaalsContact CA-OD2 3.29Å; G23-D79 WeakPolarHBondContact CA-OD2 3.48Å; G23-D79 PolarHBondContact N-OD1 3.1Å; G23-D79 PolarHBondContact N-OD2 2.68Å
24F96.1Very high93.7Very high2 Ų262.7 Ų62.71%0.00931%0.313CS..  trans-87.1-27.9175.5-76.9-66.5000112.9I11 F15 A18 D20 K26 N27 L28 H72 W75 A76 D79I11-F24 HydrophobicContact CD1-CB 4.2Å; I11-F24 HydrophobicContact CD1-CD1 3.32Å; I11-F24 HydrophobicContact CD1-CE1 3.96Å; I11-F24 HydrophobicContact CD1-CG 4.1Å; F15-F24 VanDerWaalsContact O-CE1 3.28Å; F15-F24 WeakPolarHBondContact O-CE1 3.44Å; A18-F24 HydrophobicContact CB-CE1 4.43Å; A18-F24 HydrophobicContact CB-CE2 4.1Å; A18-F24 HydrophobicContact CB-CZ 3.69Å; D20-F24 WeakPolarHBondContact O-CE2 3.35Å; F24-K26 VanDerWaalsContact C-N 3.28Å; F24-K26 PolarHBondContact O-N 2.94Å; F24-N27 WeakPolarHBondContact O-CA 3.44Å; F24-N27 WeakPolarHBondContact O-CB 3.41Å; F24-N27 PolarHBondContact O-N 3.13Å; F24-L28 PolarHBondContact O-N 3.11Å; F24-H72 AromaticContact CE1-CD2 3.81Å; F24-H72 AromaticContact CE2-CD2 3.74Å; F24-H72 AromaticContact CZ-CD2 3.3Å; F24-H72 WeakPolarHBondContact CZ-CD2 3.44Å; F24-H72 AromaticContact CZ-NE2 4Å; F24-W75 HydrophobicContact CD2-CB 4.34Å; F24-W75 AromaticContact CD2-CE3 3.96Å; F24-W75 HydrophobicContact CD2-CE3 3.96Å; F24-W75 AromaticContact CE2-CE3 3.63Å; F24-W75 HydrophobicContact CE2-CE3 3.63Å; F24-W75 HydrophobicContact CE2-CZ3 4.05Å; F24-W75 HydrophobicContact CZ-CE3 4.43Å; F24-A76 HydrophobicContact CB-CB 4.02Å; F24-D79 PolarHBondContact N-OD2 3.15Å
25G95.9Very high93.9Very high3 Ų363.1 Ų63.13%0.03132%0.318CS..G310 helixtrans-61-33.8-177.200000113.5N27 L28 R33 A76 D79 Y80G25-N27 PolarHBondContact O-N 3.26Å; G25-N27 VanDerWaalsContact O-N 3.16Å; G25-L28 VanDerWaalsContact O-CB 3.29Å; G25-L28 WeakPolarHBondContact O-CB 3.34Å; G25-L28 PolarHBondContact O-N 3.35Å; G25-L28 VanDerWaalsContact O-N 3.14Å; G25-R33 PolarHBondContact O-NH1 3.31Å; G25-A76 WeakPolarHBondContact CA-O 3.49Å; G25-D79 PolarHBondContact N-OD2 2.92Å; G25-Y80 WeakPolarHBondContact O-CD2 3.34Å
26K95.3Very high94Very high119 Ų11964 Ų6452%0.51732%0.324SS..G310 helixtrans-61.9-22.8172.573.6179.7-177.1176.90113.3F24 Y34 Y39F24-K26 VanDerWaalsContact C-N 3.28Å; F24-K26 PolarHBondContact O-N 2.94Å; K26-Y34 VanDerWaalsContact O-CE2 3.25Å; K26-Y34 WeakPolarHBondContact O-CE2 3.45Å; K26-Y34 PolarHBondContact O-OH 3.31Å; K26-Y34 VanDerWaalsContact O-OH 3.1Å; K26-Y39 HydrophobicContact CB-CE1 4.42Å; K26-Y39 HydrophobicContact CD-CE1 4.41Å; K26-Y39 HydrophobicContact CG-CE1 4.29Å
27N96.5Very high94Very high9 Ų967.5 Ų67.55%0.04834%0.344CS..G310 helixtrans-100.4-2.3180-51.6-49000112.8F15 G23 F24 G25 L29 F30 Y39F15-N27 HydrophobicContact CB-CB 4.28Å; F15-N27 HydrophobicContact CD1-CB 4.2Å; F15-N27 HydrophobicContact CD2-CB 3.74Å; F15-N27 HydrophobicContact CE2-CB 4.08Å; F15-N27 HydrophobicContact CG-CB 3.81Å; F15-N27 HydrophobicContact CZ-CB 4.45Å; G23-N27 PolarHBondContact O-ND2 3.49Å; F24-N27 WeakPolarHBondContact O-CA 3.44Å; F24-N27 WeakPolarHBondContact O-CB 3.41Å; F24-N27 PolarHBondContact O-N 3.13Å; G25-N27 PolarHBondContact O-N 3.26Å; G25-N27 VanDerWaalsContact O-N 3.16Å; N27-L29 PolarHBondContact O-N 3.45Å; N27-F30 WeakPolarHBondContact O-CB 3.5Å; N27-F30 PolarHBondContact O-N 3.07Å; N27-Y39 PolarHBondContact OD1-OH 2.87Å
28L97.5Very high94.4Very high0 Ų064.9 Ų64.90%034%0.339CS..THydrogen-bonded Turntrans-58.4127.6177.9177.767.6000109.4L10 F24 G25 F30 R33 F47 A76 L77 Y80 F82L10-L28 HydrophobicContact CD2-CD1 4.16Å; L10-L28 CarbonylContact O-C 3.58Å; L10-L28 WeakPolarHBondContact O-CA 3.28Å; F24-L28 PolarHBondContact O-N 3.11Å; G25-L28 VanDerWaalsContact O-CB 3.29Å; G25-L28 WeakPolarHBondContact O-CB 3.34Å; G25-L28 PolarHBondContact O-N 3.35Å; G25-L28 VanDerWaalsContact O-N 3.14Å; L28-F30 PolarHBondContact O-N 2.71Å; L28-R33 WeakPolarHBondContact O-CD 3.29Å; L28-R33 PolarHBondContact O-NH1 3.08Å; L28-F47 HydrophobicContact CD2-CE2 3.8Å; L28-F47 HydrophobicContact CG-CE2 4.41Å; L28-A76 HydrophobicContact CB-CB 4.16Å; L28-A76 HydrophobicContact CD1-CB 3.94Å; L28-L77 HydrophobicContact CD1-CD2 3.82Å; L28-L77 HydrophobicContact CD1-CG 3.93Å; L28-L77 HydrophobicContact CD2-CD2 3.98Å; L28-Y80 HydrophobicContact CD2-CD1 4.04Å; L28-Y80 HydrophobicContact CD2-CD2 4.1Å; L28-Y80 HydrophobicContact CD2-CG 3.61Å; L28-F82 HydrophobicContact CD2-CD2 4.17Å; L28-F82 HydrophobicContact CD2-CE2 3.89Å
29L97.5Very high94.9Very high5 Ų566.4 Ų66.43%0.02634%0.335CS..THydrogen-bonded Turntrans52.139.2-179.4-62171.1000112.8I5 Q9 L10 N27 E31 W32 R33 F45 F47I5-L29 HydrophobicContact CG2-CD2 4.26Å; Q9-L29 WeakPolarHBondContact O-CA 3.48Å; Q9-L29 WeakPolarHBondContact O-CD2 3.38Å; L10-L29 HydrophobicContact CD2-CD2 3.97Å; L10-L29 HydrophobicContact CD2-CG 4.36Å; L10-L29 PolarHBondContact O-N 3.26Å; N27-L29 PolarHBondContact O-N 3.45Å; L29-E31 PolarHBondContact O-N 2.8Å; L29-W32 HydrophobicContact CD1-CE3 4.3Å; L29-W32 HydrophobicContact CD2-CD2 4.37Å; L29-W32 HydrophobicContact CD2-CE3 3.75Å; L29-W32 HydrophobicContact CD2-CZ3 3.89Å; L29-W32 HydrophobicContact CG-CE3 4.43Å; L29-W32 PolarHBondContact O-N 3.31Å; L29-R33 HydrophobicContact CB-CG 4.43Å; L29-R33 PolarHBondContact O-N 2.88Å; L29-F45 HydrophobicContact CB-CE1 4.47Å; L29-F45 HydrophobicContact CD1-CE1 4.25Å; L29-F45 HydrophobicContact CD1-CZ 3.9Å; L29-F47 HydrophobicContact CD1-CD2 4.3Å; L29-F47 HydrophobicContact CD1-CE1 4.43Å; L29-F47 HydrophobicContact CD1-CE2 3.63Å; L29-F47 HydrophobicContact CD1-CZ 3.7Å
30F97.9Very high95.6Very high13 Ų1363.6 Ų63.66%0.05732%0.315CS..Hα-helixtrans-49-51-172-176.7-93.2000113.5P12 F15 N27 L28 W32 R33 Y34 Y39P12-F30 HydrophobicContact CG-CB 4.14Å; F15-F30 HydrophobicContact CE2-CB 3.84Å; F15-F30 HydrophobicContact CE2-CD1 4.11Å; F15-F30 AromaticContact CE2-CD2 3.96Å; F15-F30 HydrophobicContact CE2-CD2 3.96Å; F15-F30 AromaticContact CE2-CG 3.7Å; F15-F30 HydrophobicContact CE2-CG 3.7Å; F15-F30 HydrophobicContact CZ-CB 4.34Å; F15-F30 AromaticContact CZ-CD1 4Å; F15-F30 HydrophobicContact CZ-CD1 4Å; F15-F30 AromaticContact CZ-CD2 3.59Å; F15-F30 HydrophobicContact CZ-CD2 3.59Å; F15-F30 HydrophobicContact CZ-CE1 4.19Å; F15-F30 AromaticContact CZ-CE2 3.82Å; F15-F30 HydrophobicContact CZ-CE2 3.82Å; F15-F30 AromaticContact CZ-CG 3.7Å; F15-F30 HydrophobicContact CZ-CG 3.7Å; F15-F30 HydrophobicContact CZ-CZ 4.11Å; N27-F30 WeakPolarHBondContact O-CB 3.5Å; N27-F30 PolarHBondContact O-N 3.07Å; L28-F30 PolarHBondContact O-N 2.71Å; F30-W32 PolarHBondContact O-N 2.68Å; F30-W32 VanDerWaalsContact O-N 3.14Å; F30-R33 PolarHBondContact O-N 2.94Å; F30-Y34 HydrophobicContact CB-CD2 4.47Å; F30-Y34 AromaticContact CD2-CD2 3.37Å; F30-Y34 HydrophobicContact CD2-CD2 3.37Å; F30-Y34 AromaticContact CD2-CE2 3.82Å; F30-Y34 HydrophobicContact CD2-CE2 3.82Å; F30-Y34 HydrophobicContact CD2-CG 4.4Å; F30-Y34 AromaticContact CE2-CD2 3.61Å; F30-Y34 HydrophobicContact CE2-CD2 3.61Å; F30-Y34 HydrophobicContact CE2-CE2 4.21Å; F30-Y34 HydrophobicContact CE2-CG 4.29Å; F30-Y34 AromaticContact CG-CD2 3.98Å; F30-Y34 HydrophobicContact CG-CD2 3.98Å; F30-Y34 HydrophobicContact CZ-CD2 4.4Å; F30-Y34 WeakPolarHBondContact O-CD2 3.41Å; F30-Y34 PolarHBondContact O-N 2.96Å; F30-Y39 HydrophobicContact CD2-CE1 4.35Å; F30-Y39 HydrophobicContact CE2-CD1 4.29Å; F30-Y39 HydrophobicContact CE2-CD2 4.42Å; F30-Y39 AromaticContact CE2-CE1 3.94Å; F30-Y39 HydrophobicContact CE2-CE1 3.94Å; F30-Y39 HydrophobicContact CE2-CE2 4.07Å; F30-Y39 AromaticContact CE2-CZ 3.83Å
31E97.1Very high96Very high134 Ų13462.7 Ų62.763%0.62631%0.308SS*.Hα-helixtrans-65.9-16.6-177.3-62.9-173.9168.900113.6P12 L29P12-E31 HydrophobicContact CG-CG 4.38Å; L29-E31 PolarHBondContact O-N 2.8Å
32W97.3Very high96.4Very high60 Ų6059.8 Ų59.823%0.22730%0.297CS..Hα-helixtrans-98.9-36.9177.9-63.5-3.4000111.8I5 Q9 L29 F30 N42 F45I5-W32 HydrophobicContact CD1-CH2 4.14Å; I5-W32 HydrophobicContact CD1-CZ3 4Å; I5-W32 HydrophobicContact CG1-CH2 4.03Å; I5-W32 HydrophobicContact CG1-CZ3 4.39Å; I5-W32 HydrophobicContact CG2-CH2 4.45Å; Q9-W32 HydrophobicContact CG-CZ2 4.46Å; L29-W32 HydrophobicContact CD1-CE3 4.3Å; L29-W32 HydrophobicContact CD2-CD2 4.37Å; L29-W32 HydrophobicContact CD2-CE3 3.75Å; L29-W32 HydrophobicContact CD2-CZ3 3.89Å; L29-W32 HydrophobicContact CG-CE3 4.43Å; L29-W32 PolarHBondContact O-N 3.31Å; F30-W32 PolarHBondContact O-N 2.68Å; F30-W32 VanDerWaalsContact O-N 3.14Å; W32-N42 WeakPolarHBondContact O-CB 3.4Å; W32-N42 PolarHBondContact O-ND2 3.13Å; W32-F45 HydrophobicContact CB-CD1 4.35Å; W32-F45 HydrophobicContact CB-CD2 3.79Å; W32-F45 HydrophobicContact CB-CE1 4.26Å; W32-F45 HydrophobicContact CB-CE2 3.72Å; W32-F45 HydrophobicContact CB-CG 4.12Å; W32-F45 HydrophobicContact CB-CZ 3.98Å; W32-F45 HydrophobicContact CD2-CE2 4.15Å; W32-F45 HydrophobicContact CD2-CZ 4.5Å; W32-F45 AromaticContact CE3-CE2 3.53Å; W32-F45 HydrophobicContact CE3-CE2 3.53Å; W32-F45 AromaticContact CE3-CZ 3.7Å; W32-F45 HydrophobicContact CE3-CZ 3.7Å; W32-F45 HydrophobicContact CG-CE2 4.28Å; W32-F45 HydrophobicContact CZ3-CE2 4.44Å; W32-F45 VanDerWaalsContact O-CB 3.28Å; W32-F45 WeakPolarHBondContact O-CB 3.28Å; W32-F45 WeakPolarHBondContact O-CG 3.45Å
33R97.4Very high96.6Very high8 Ų857 Ų573%0.0329%0.294CS..Hα-helixtrans-80.3-26.1-178.7-74.9172.669.9-152.1-7113.7G25 L28 L29 F30 E41 N42 F45 F47 N48 Y80G25-R33 PolarHBondContact O-NH1 3.31Å; L28-R33 WeakPolarHBondContact O-CD 3.29Å; L28-R33 PolarHBondContact O-NH1 3.08Å; L29-R33 HydrophobicContact CB-CG 4.43Å; L29-R33 PolarHBondContact O-N 2.88Å; F30-R33 PolarHBondContact O-N 2.94Å; R33-E41 CarbonylContact O-C 3.58Å; R33-E41 WeakPolarHBondContact O-CA 3.39Å; R33-N42 PolarHBondContact O-N 3.27Å; R33-F45 HydrophobicContact CB-CD1 4.32Å; R33-F45 HydrophobicContact CG-CD1 3.38Å; R33-F45 HydrophobicContact CG-CE1 3.51Å; R33-F47 HydrophobicContact CG-CB 4.16Å; R33-N48 PolarHBondContact O-ND2 3.25Å; R33-Y80 VanDerWaalsContact CZ-CE2 3.47Å
34Y98.3Very high96.7Very high20 Ų2061.8 Ų61.88%0.07831%0.311CS..BIsolated β-bridgetrans-122.6140.3-174.8-54.5-67.2000111.3K26 F30 N36 Y39 D40 E41K26-Y34 VanDerWaalsContact O-CE2 3.25Å; K26-Y34 WeakPolarHBondContact O-CE2 3.45Å; K26-Y34 PolarHBondContact O-OH 3.31Å; K26-Y34 VanDerWaalsContact O-OH 3.1Å; F30-Y34 HydrophobicContact CB-CD2 4.47Å; F30-Y34 AromaticContact CD2-CD2 3.37Å; F30-Y34 HydrophobicContact CD2-CD2 3.37Å; F30-Y34 AromaticContact CD2-CE2 3.82Å; F30-Y34 HydrophobicContact CD2-CE2 3.82Å; F30-Y34 HydrophobicContact CD2-CG 4.4Å; F30-Y34 AromaticContact CE2-CD2 3.61Å; F30-Y34 HydrophobicContact CE2-CD2 3.61Å; F30-Y34 HydrophobicContact CE2-CE2 4.21Å; F30-Y34 HydrophobicContact CE2-CG 4.29Å; F30-Y34 AromaticContact CG-CD2 3.98Å; F30-Y34 HydrophobicContact CG-CD2 3.98Å; F30-Y34 HydrophobicContact CZ-CD2 4.4Å; F30-Y34 WeakPolarHBondContact O-CD2 3.41Å; F30-Y34 PolarHBondContact O-N 2.96Å; Y34-N36 VanDerWaalsContact C-N 3.32Å; Y34-Y39 VanDerWaalsContact CD1-C 3.47Å; Y34-Y39 VanDerWaalsContact CD1-CA 3.46Å; Y34-Y39 HydrophobicContact CD1-CD1 4.24Å; Y34-Y39 HydrophobicContact CD1-CG 4.38Å; Y34-Y39 WeakPolarHBondContact CD1-O 3.42Å; Y34-Y39 HydrophobicContact CD2-CD1 4.12Å; Y34-Y39 AromaticContact CE1-CD1 3.77Å; Y34-Y39 HydrophobicContact CE1-CD1 3.77Å; Y34-Y39 HydrophobicContact CE1-CG 4.23Å; Y34-Y39 AromaticContact CE2-CD1 3.65Å; Y34-Y39 HydrophobicContact CE2-CD1 3.65Å; Y34-Y39 HydrophobicContact CE2-CE1 4.03Å; Y34-Y39 HydrophobicContact CG-CD1 4.39Å; Y34-Y39 AromaticContact CZ-CD1 3.43Å; Y34-Y39 VanDerWaalsContact CZ-CD1 3.43Å; Y34-D40 CarbonylContact C-O 3.53Å; Y34-D40 VanDerWaalsContact CA-O 3.27Å; Y34-D40 WeakPolarHBondContact CA-O 3.44Å; Y34-E41 HydrophobicContact CD1-CG 4.25Å; Y34-E41 HydrophobicContact CE1-CG 4.01Å
35L97.6Very high96.7Very high113 Ų11363.1 Ų63.159%0.59232%0.317SS*.SBendtrans-78.9-20.5177-61.6173.8000111.8D40 N42L35-D40 HydrophobicContact CB-CB 4.46Å; L35-D40 PolarHBondContact N-O 2.81Å; L35-N42 HydrophobicContact CD2-CB 3.78Å; L35-N42 HydrophobicContact CG-CB 4.11Å
36N96Very high96.6Very high55 Ų5566.8 Ų66.829%0.29434%0.335SS..SBendtrans-162.4178.3-177.459.749.2000112.6Y34 N38 Y39 D40Y34-N36 VanDerWaalsContact C-N 3.32Å; N36-N38 PolarHBondContact O-N 3.47Å; N36-N38 WeakPolarHBondContact OD1-CA 3.29Å; N36-N38 WeakPolarHBondContact OD1-CB 3.2Å; N36-N38 PolarHBondContact OD1-N 3.16Å; N36-Y39 PolarHBondContact O-N 3.49Å; N36-D40 PolarHBondContact ND2-OD2 3.14Å; N36-D40 PolarHBondContact OD1-OD2 3.3Å
37D93.4Very high96.6Very high125 Ų12561.8 Ų61.867%0.66831%0.313SS*.THydrogen-bonded Turntrans-70.6-6.9-178.5-65.8-23.8000115.1Y39D37-Y39 VanDerWaalsContact C-N 3.27Å
38N95.7Very high96.5Very high131 Ų13162 Ų6270%0.70131%0.314SS*.THydrogen-bonded Turntrans-88.36.2173.9-60.9-40.5000112.8N36 D40N36-N38 PolarHBondContact O-N 3.47Å; N36-N38 WeakPolarHBondContact OD1-CA 3.29Å; N36-N38 WeakPolarHBondContact OD1-CB 3.2Å; N36-N38 PolarHBondContact OD1-N 3.16Å; N38-D40 VanDerWaalsContact C-N 3.28Å; N38-D40 PolarHBondContact O-N 3.05Å
39Y96Very high96.4Very high77 Ų7765.8 Ų65.830%0.30233%0.33SS..  trans64.529.8-177.6-64.3-113.8000113.2K26 N27 F30 Y34 N36 D37 E41K26-Y39 HydrophobicContact CB-CE1 4.42Å; K26-Y39 HydrophobicContact CD-CE1 4.41Å; K26-Y39 HydrophobicContact CG-CE1 4.29Å; N27-Y39 PolarHBondContact OD1-OH 2.87Å; F30-Y39 HydrophobicContact CD2-CE1 4.35Å; F30-Y39 HydrophobicContact CE2-CD1 4.29Å; F30-Y39 HydrophobicContact CE2-CD2 4.42Å; F30-Y39 AromaticContact CE2-CE1 3.94Å; F30-Y39 HydrophobicContact CE2-CE1 3.94Å; F30-Y39 HydrophobicContact CE2-CE2 4.07Å; F30-Y39 AromaticContact CE2-CZ 3.83Å; Y34-Y39 VanDerWaalsContact CD1-C 3.47Å; Y34-Y39 VanDerWaalsContact CD1-CA 3.46Å; Y34-Y39 HydrophobicContact CD1-CD1 4.24Å; Y34-Y39 HydrophobicContact CD1-CG 4.38Å; Y34-Y39 WeakPolarHBondContact CD1-O 3.42Å; Y34-Y39 HydrophobicContact CD2-CD1 4.12Å; Y34-Y39 AromaticContact CE1-CD1 3.77Å; Y34-Y39 HydrophobicContact CE1-CD1 3.77Å; Y34-Y39 HydrophobicContact CE1-CG 4.23Å; Y34-Y39 AromaticContact CE2-CD1 3.65Å; Y34-Y39 HydrophobicContact CE2-CD1 3.65Å; Y34-Y39 HydrophobicContact CE2-CE1 4.03Å; Y34-Y39 HydrophobicContact CG-CD1 4.39Å; Y34-Y39 AromaticContact CZ-CD1 3.43Å; Y34-Y39 VanDerWaalsContact CZ-CD1 3.43Å; N36-Y39 PolarHBondContact O-N 3.49Å; D37-Y39 VanDerWaalsContact C-N 3.27Å; Y39-E41 PolarHBondContact O-N 3.27Å
40D97.9Very high96.3Very high84 Ų8470.8 Ų70.845%0.44936%0.363SS..  trans-65.3116.3168.7-70.8-25.3000109Y34 L35 N36 N38Y34-D40 CarbonylContact C-O 3.53Å; Y34-D40 VanDerWaalsContact CA-O 3.27Å; Y34-D40 WeakPolarHBondContact CA-O 3.44Å; L35-D40 HydrophobicContact CB-CB 4.46Å; L35-D40 PolarHBondContact N-O 2.81Å; N36-D40 PolarHBondContact ND2-OD2 3.14Å; N36-D40 PolarHBondContact OD1-OD2 3.3Å; N38-D40 VanDerWaalsContact C-N 3.28Å; N38-D40 PolarHBondContact O-N 3.05Å
41E97.6Very high96Very high76 Ų7675.2 Ų75.236%0.35538%0.384SS..BIsolated β-bridgetrans-69135-173-65.8-169.317600112.4R33 Y34 Y39 P43 N48 R53R33-E41 CarbonylContact O-C 3.58Å; R33-E41 WeakPolarHBondContact O-CA 3.39Å; Y34-E41 HydrophobicContact CD1-CG 4.25Å; Y34-E41 HydrophobicContact CE1-CG 4.01Å; Y39-E41 PolarHBondContact O-N 3.27Å; E41-P43 VanDerWaalsContact O-CD 3.26Å; E41-P43 WeakPolarHBondContact O-CD 3.46Å; E41-N48 HydrophobicContact CB-CB 4.33Å; E41-R53 VanDerWaalsContact CD-NH1 3.26Å; E41-R53 IonicContact OE1-CZ 2.65Å; E41-R53 VanDerWaalsContact OE1-CZ 3.27Å; E41-R53 IonicContact OE1-NH1 2.64Å; E41-R53 PolarHBondContact OE1-NH1 3.01Å; E41-R53 IonicContact OE1-NH2 2.86Å; E41-R53 PolarHBondContact OE1-NH2 2.88Å; E41-R53 IonicContact OE2-CZ 2.72Å; E41-R53 IonicContact OE2-NH1 3.63Å; E41-R53 PolarHBondContact OE2-NH1 2.78Å; E41-R53 IonicContact OE2-NH2 2.72Å
42N97.7Very high95.9Very high35 Ų3572.6 Ų72.619%0.18737%0.369CS..  trans-74.4108.7169.3178.44.8000109.6W32 R33 L35 D44 F45 N48W32-N42 WeakPolarHBondContact O-CB 3.4Å; W32-N42 PolarHBondContact O-ND2 3.13Å; R33-N42 PolarHBondContact O-N 3.27Å; L35-N42 HydrophobicContact CD2-CB 3.78Å; L35-N42 HydrophobicContact CG-CB 4.11Å; N42-D44 PolarHBondContact O-N 3.25Å; N42-D44 PolarHBondContact OD1-N 3.3Å; N42-F45 HydrophobicContact CB-CB 4.3Å; N42-F45 PolarHBondContact O-N 3.08Å; N42-N48 PolarHBondContact N-ND2 2.79Å; N42-N48 WeakPolarHBondContact O-CB 3.37Å; N42-N48 PolarHBondContact O-ND2 3.45Å
43P96.1Very high95.6Very high90 Ų9074.1 Ų74.158%0.58438%0.375SS*.THydrogen-bonded Turntrans-67.1-20.2-174.429.4-36.4000113.2E41 F45E41-P43 VanDerWaalsContact O-CD 3.26Å; E41-P43 WeakPolarHBondContact O-CD 3.46Å; P43-F45 VanDerWaalsContact C-N 3.35Å
44D95.9Very high95.4Very high138 Ų13880.9 Ų80.974%0.73841%0.412SS*.THydrogen-bonded Turntrans-81.3-19.3-178.6-64.4-35.7000112.3N42N42-D44 PolarHBondContact O-N 3.25Å; N42-D44 PolarHBondContact OD1-N 3.3Å
45F96.1Very high95.2Very high31 Ų3181.7 Ų81.714%0.13642%0.423CS..SBendtrans-81.2132.5-177.8-169.3-109.3000112L29 W32 R33 N42 P43 F47 N48L29-F45 HydrophobicContact CB-CE1 4.47Å; L29-F45 HydrophobicContact CD1-CE1 4.25Å; L29-F45 HydrophobicContact CD1-CZ 3.9Å; W32-F45 HydrophobicContact CB-CD1 4.35Å; W32-F45 HydrophobicContact CB-CD2 3.79Å; W32-F45 HydrophobicContact CB-CE1 4.26Å; W32-F45 HydrophobicContact CB-CE2 3.72Å; W32-F45 HydrophobicContact CB-CG 4.12Å; W32-F45 HydrophobicContact CB-CZ 3.98Å; W32-F45 HydrophobicContact CD2-CE2 4.15Å; W32-F45 HydrophobicContact CD2-CZ 4.5Å; W32-F45 AromaticContact CE3-CE2 3.53Å; W32-F45 HydrophobicContact CE3-CE2 3.53Å; W32-F45 AromaticContact CE3-CZ 3.7Å; W32-F45 HydrophobicContact CE3-CZ 3.7Å; W32-F45 HydrophobicContact CG-CE2 4.28Å; W32-F45 HydrophobicContact CZ3-CE2 4.44Å; W32-F45 VanDerWaalsContact O-CB 3.28Å; W32-F45 WeakPolarHBondContact O-CB 3.28Å; W32-F45 WeakPolarHBondContact O-CG 3.45Å; R33-F45 HydrophobicContact CB-CD1 4.32Å; R33-F45 HydrophobicContact CG-CD1 3.38Å; R33-F45 HydrophobicContact CG-CE1 3.51Å; N42-F45 HydrophobicContact CB-CB 4.3Å; N42-F45 PolarHBondContact O-N 3.08Å; P43-F45 VanDerWaalsContact C-N 3.35Å; F45-F47 VanDerWaalsContact C-N 3.27Å; F45-F47 HydrophobicContact CD1-CB 3.83Å; F45-F47 HydrophobicContact CD1-CG 4.3Å; F45-F47 HydrophobicContact CE1-CB 3.65Å; F45-F47 AromaticContact CE1-CD1 3.86Å; F45-F47 HydrophobicContact CE1-CD1 3.86Å; F45-F47 HydrophobicContact CE1-CD2 4.11Å; F45-F47 AromaticContact CE1-CG 3.6Å; F45-F47 HydrophobicContact CE1-CG 3.6Å; F45-F47 HydrophobicContact CZ-CD1 4.28Å; F45-F47 HydrophobicContact CZ-CG 4.41Å; F45-F47 PolarHBondContact O-N 3.19Å; F45-F47 VanDerWaalsContact O-N 3.13Å; F45-N48 PolarHBondContact O-N 3.34Å
46I94.2Very high95.2Very high80 Ų8079.8 Ų79.841%0.4142%0.416SS..G310 helixtrans-59.5-31.9-167.8-167171.8000114.1N48 K49 Y52I46-N48 PolarHBondContact O-N 2.71Å; I46-K49 WeakPolarHBondContact O-CB 3.47Å; I46-K49 PolarHBondContact O-N 3.36Å; I46-Y52 HydrophobicContact CD1-CD2 4.09Å; I46-Y52 HydrophobicContact CD1-CE2 3.97Å; I46-Y52 HydrophobicContact CG1-CD2 3.46Å; I46-Y52 VanDerWaalsContact CG1-CD2 3.46Å; I46-Y52 HydrophobicContact CG1-CE2 3.73Å; I46-Y52 HydrophobicContact CG1-CG 4.1Å
47F94.2Very high95.2Very high14 Ų1478.8 Ų78.86%0.06141%0.41CS..G310 helixtrans-69.6-20.7178.3-75.122.7000113.1L28 L29 R33 F45 L58 Y80 F82L28-F47 HydrophobicContact CD2-CE2 3.8Å; L28-F47 HydrophobicContact CG-CE2 4.41Å; L29-F47 HydrophobicContact CD1-CD2 4.3Å; L29-F47 HydrophobicContact CD1-CE1 4.43Å; L29-F47 HydrophobicContact CD1-CE2 3.63Å; L29-F47 HydrophobicContact CD1-CZ 3.7Å; R33-F47 HydrophobicContact CG-CB 4.16Å; F45-F47 VanDerWaalsContact C-N 3.27Å; F45-F47 HydrophobicContact CD1-CB 3.83Å; F45-F47 HydrophobicContact CD1-CG 4.3Å; F45-F47 HydrophobicContact CE1-CB 3.65Å; F45-F47 AromaticContact CE1-CD1 3.86Å; F45-F47 HydrophobicContact CE1-CD1 3.86Å; F45-F47 HydrophobicContact CE1-CD2 4.11Å; F45-F47 AromaticContact CE1-CG 3.6Å; F45-F47 HydrophobicContact CE1-CG 3.6Å; F45-F47 HydrophobicContact CZ-CD1 4.28Å; F45-F47 HydrophobicContact CZ-CG 4.41Å; F45-F47 PolarHBondContact O-N 3.19Å; F45-F47 VanDerWaalsContact O-N 3.13Å; F47-L58 HydrophobicContact CE1-CD1 3.78Å; F47-L58 HydrophobicContact CZ-CD1 3.77Å; F47-L58 HydrophobicContact CZ-CD2 4.39Å; F47-Y80 AromaticContact CD2-CE1 3.98Å; F47-Y80 HydrophobicContact CD2-CE1 3.98Å; F47-Y80 HydrophobicContact CD2-CE2 4.36Å; F47-Y80 AromaticContact CD2-CZ 3.82Å; F47-Y80 HydrophobicContact CE2-CE1 4.27Å; F47-Y80 PolarHBondContact O-OH 2.85Å; F47-F82 HydrophobicContact CD2-CE2 4.45Å; F47-F82 HydrophobicContact CD2-CZ 4.49Å; F47-F82 HydrophobicContact CE1-CZ 4Å; F47-F82 AromaticContact CE2-CE2 3.53Å; F47-F82 HydrophobicContact CE2-CE2 3.53Å; F47-F82 AromaticContact CE2-CZ 3.72Å; F47-F82 HydrophobicContact CE2-CZ 3.72Å; F47-F82 AromaticContact CZ-CE2 3.6Å; F47-F82 HydrophobicContact CZ-CE2 3.6Å; F47-F82 AromaticContact CZ-CZ 3.44Å; F47-F82 HydrophobicContact CZ-CZ 3.44Å; F47-F82 VanDerWaalsContact CZ-CZ 3.44Å
48N95.8Very high95.4Very high14 Ų1473.9 Ų73.98%0.07538%0.383CS..G310 helixtrans-91.8-7.9179.3-60.7-26.8000112.5R33 E41 N42 F45 I46R33-N48 PolarHBondContact O-ND2 3.25Å; E41-N48 HydrophobicContact CB-CB 4.33Å; N42-N48 PolarHBondContact N-ND2 2.79Å; N42-N48 WeakPolarHBondContact O-CB 3.37Å; N42-N48 PolarHBondContact O-ND2 3.45Å; F45-N48 PolarHBondContact O-N 3.34Å; I46-N48 PolarHBondContact O-N 2.71Å
49K95.1Very high95.5Very high78 Ų7869.1 Ų69.134%0.33936%0.358SS..SBendtrans-72.6129.4175.3-64.1-173.6178.8-173.90109.8I46 E51 Y52 R53I46-K49 WeakPolarHBondContact O-CB 3.47Å; I46-K49 PolarHBondContact O-N 3.36Å; K49-E51 HydrophobicContact CB-CG 4.48Å; K49-E51 PolarHBondContact O-N 3.09Å; K49-E51 VanDerWaalsContact O-N 3.11Å; K49-Y52 HydrophobicContact CB-CD2 4.02Å; K49-Y52 HydrophobicContact CD-CD2 4.35Å; K49-Y52 HydrophobicContact CD-CE2 4.35Å; K49-Y52 PolarHBondContact O-N 3.15Å; K49-Y52 VanDerWaalsContact O-N 3.07Å; K49-R53 PolarHBondContact O-N 3.15Å
50P94.1Very high95.6Very high111 Ų11165.6 Ų65.672%0.72134%0.344SS*.G310 helixtrans-52.4-37-175.3-29.135.4000114.2Y52 R53P50-Y52 PolarHBondContact O-N 2.86Å; P50-R53 PolarHBondContact O-N 3.38Å
51E93.4Very high95.6Very high106 Ų10661.6 Ų61.650%0.49532%0.323SS..G310 helixtrans-70.4-13.3-176.565.5-90.6-157.100114.9K49 A121K49-E51 HydrophobicContact CB-CG 4.48Å; K49-E51 PolarHBondContact O-N 3.09Å; K49-E51 VanDerWaalsContact O-N 3.11Å; E51-A121 HydrophobicContact CB-CB 3.72Å; E51-A121 HydrophobicContact CG-CB 3.68Å
52Y93.5Very high95.7Very high78 Ų7861.2 Ų61.231%0.30632%0.323SS..G310 helixtrans-116.13.5177.9-59.9-65.6000113.2I46 K49 P50 D54 A55 A121I46-Y52 HydrophobicContact CD1-CD2 4.09Å; I46-Y52 HydrophobicContact CD1-CE2 3.97Å; I46-Y52 HydrophobicContact CG1-CD2 3.46Å; I46-Y52 VanDerWaalsContact CG1-CD2 3.46Å; I46-Y52 HydrophobicContact CG1-CE2 3.73Å; I46-Y52 HydrophobicContact CG1-CG 4.1Å; K49-Y52 HydrophobicContact CB-CD2 4.02Å; K49-Y52 HydrophobicContact CD-CD2 4.35Å; K49-Y52 HydrophobicContact CD-CE2 4.35Å; K49-Y52 PolarHBondContact O-N 3.15Å; K49-Y52 VanDerWaalsContact O-N 3.07Å; P50-Y52 PolarHBondContact O-N 2.86Å; Y52-D54 VanDerWaalsContact C-N 3.31Å; Y52-D54 PolarHBondContact O-N 2.83Å; Y52-A55 WeakPolarHBondContact O-CB 3.18Å; Y52-A55 PolarHBondContact O-N 2.75Å; Y52-A55 VanDerWaalsContact O-N 3.13Å; Y52-A121 HydrophobicContact CD1-CB 4.36Å; Y52-A121 HydrophobicContact CE1-CB 3.71Å
53R91.4Very high95.7Very high93 Ų9362.1 Ų62.135%0.35133%0.328SS..THydrogen-bonded Turntrans-62.2-38.1-169-165.667.6170.8-152.5-3.1113.2E41 K49 P50E41-R53 VanDerWaalsContact CD-NH1 3.26Å; E41-R53 IonicContact OE1-CZ 2.65Å; E41-R53 VanDerWaalsContact OE1-CZ 3.27Å; E41-R53 IonicContact OE1-NH1 2.64Å; E41-R53 PolarHBondContact OE1-NH1 3.01Å; E41-R53 IonicContact OE1-NH2 2.86Å; E41-R53 PolarHBondContact OE1-NH2 2.88Å; E41-R53 IonicContact OE2-CZ 2.72Å; E41-R53 IonicContact OE2-NH1 3.63Å; E41-R53 PolarHBondContact OE2-NH1 2.78Å; E41-R53 IonicContact OE2-NH2 2.72Å; K49-R53 PolarHBondContact O-N 3.15Å; P50-R53 PolarHBondContact O-N 3.38Å
54D92.5Very high95.8Very high150 Ų15057.9 Ų57.980%0.80230%0.301SS*.THydrogen-bonded Turntrans-9715.7-179.2-58.4-41.8000112.8Y52 T56Y52-D54 VanDerWaalsContact C-N 3.31Å; Y52-D54 PolarHBondContact O-N 2.83Å; D54-T56 PolarHBondContact O-N 3.45Å
55A95.3Very high95.9Very high37 Ų3751.3 Ų51.331%0.30627%0.266SS..  trans-64.6128.2-178.900000111.3Y52 F82Y52-A55 WeakPolarHBondContact O-CB 3.18Å; Y52-A55 PolarHBondContact O-N 2.75Å; Y52-A55 VanDerWaalsContact O-N 3.13Å; A55-F82 WeakPolarHBondContact O-CE1 3.33Å
56T96.6Very high95.9Very high73 Ų7350.6 Ų50.645%0.44826%0.264SS..  trans-100.5-4.3178.656.70000113.1D54 F82 R83 C84D54-T56 PolarHBondContact O-N 3.45Å; T56-F82 CarbonylContact O-C 3.48Å; T56-F82 WeakPolarHBondContact O-CA 3.46Å; T56-R83 PolarHBondContact O-N 2.85Å; T56-C84 PolarHBondContact O-N 3.28Å
57I97.5Very high95.9Very high34 Ų3449.9 Ų49.917%0.17428%0.277CS..EExtended strand (participates in β ladder)trans-124.2126.9179.6-59.9172.9000109.2C84 I86 I125 I127I57-C84 WeakPolarHBondContact CA-O 3.42Å; I57-C84 HydrophobicContact CG1-CB 4.26Å; I57-I86 HydrophobicContact CG2-CD1 3.74Å; I57-I86 HydrophobicContact CG2-CG1 4.16Å; I57-I125 HydrophobicContact CD1-CB 3.85Å; I57-I125 HydrophobicContact CD1-CG2 3.95Å; I57-I125 WeakPolarHBondContact CD1-O 3.31Å; I57-I127 HydrophobicContact CD1-CD1 4.21Å; I57-I127 HydrophobicContact CD1-CG1 3.97Å
58L97.7Very high95.8Very high21 Ų2152.4 Ų52.411%0.1130%0.296CS..EExtended strand (participates in β ladder)trans-101.9128174.5177.958.3000110.3F47 F64 L77 F82 C84 V85 I86F47-L58 HydrophobicContact CE1-CD1 3.78Å; F47-L58 HydrophobicContact CZ-CD1 3.77Å; F47-L58 HydrophobicContact CZ-CD2 4.39Å; L58-F64 HydrophobicContact CD2-CE2 3.99Å; L58-F64 HydrophobicContact CD2-CZ 3.73Å; L58-L77 HydrophobicContact CD2-CD2 3.95Å; L58-F82 HydrophobicContact CB-CD1 3.84Å; L58-F82 HydrophobicContact CB-CE1 3.72Å; L58-F82 HydrophobicContact CB-CG 4.37Å; L58-F82 HydrophobicContact CB-CZ 4.12Å; L58-F82 HydrophobicContact CD1-CZ 4.37Å; L58-C84 PolarHBondContact N-O 3.18Å; L58-V85 HydrophobicContact CB-CG1 4.35Å; L58-V85 HydrophobicContact CB-CG2 4.24Å; L58-V85 HydrophobicContact CD2-CG1 4.3Å; L58-V85 HydrophobicContact CD2-CG2 4.38Å; L58-V85 HydrophobicContact CG-CG1 4.34Å; L58-V85 CarbonylContact O-C 3.52Å; L58-V85 WeakPolarHBondContact O-CA 3.48Å; L58-I86 PolarHBondContact O-N 2.86Å
59I97.9Very high95.6Very high31 Ų3156.1 Ų56.116%0.15932%0.323CS..EExtended strand (participates in β ladder)trans-107.2120.1172.8-54.8167000109.6M1 I86 R113 L116 A117 I125M1-I59 HydrophobicContact CG-CG2 4.27Å; M1-I59 HydrophobicContact SD-CG2 4.29Å; I59-I86 CarbonylContact C-O 3.23Å; I59-I86 WeakPolarHBondContact CA-O 3.47Å; I59-I86 HydrophobicContact CG1-CB 4.5Å; I59-I86 HydrophobicContact CG1-CD1 4.45Å; I59-R113 HydrophobicContact CG2-CB 4.08Å; I59-R113 HydrophobicContact CG2-CG 4.4Å; I59-L116 HydrophobicContact CD1-CB 3.58Å; I59-A117 HydrophobicContact CD1-CB 4.38Å; I59-A117 HydrophobicContact CG2-CB 4.21Å; I59-I125 HydrophobicContact CD1-CD1 4.23Å
60S97.8Very high95.6Very high3 Ų353.6 Ų53.62%0.02131%0.311CS..  trans-122.2178.2-171.9-155.10000113.8I5 F64 I86 R113I5-S60 WeakPolarHBondContact CD1-OG 3.35Å; S60-F64 WeakPolarHBondContact OG-CD2 3.2Å; S60-I86 PolarHBondContact N-O 2.83Å; S60-R113 WeakPolarHBondContact O-CD 3.31Å; S60-R113 PolarHBondContact O-NH1 2.79Å
61G98.2Very high95.6Very high0 Ų051.3 Ų51.30%029%0.291CS..  trans-82.4-156.4173.300000112.8N2 D3 A87 G88N2-G61 VanDerWaalsContact O-CA 3.31Å; N2-G61 WeakPolarHBondContact O-CA 3.32Å; N2-G61 PolarHBondContact O-N 2.71Å; N2-G61 VanDerWaalsContact O-N 3.15Å; D3-G61 WeakPolarHBondContact OD1-CA 3.27Å; G61-A87 WeakPolarHBondContact O-CB 3.34Å; G61-G88 PolarHBondContact O-N 3.15Å
62D98.3Very high95.7Very high68 Ų6848.2 Ų48.236%0.36428%0.277SS..SBendtrans-82.3157.6173.2-61.7-24.1000111.1D3 N4 F64 G88 R113D3-D62 CarbonylContact C-O 3.6Å; D3-D62 WeakPolarHBondContact CA-O 3.44Å; D3-D62 PolarHBondContact OD1-N 2.94Å; N4-D62 PolarHBondContact N-O 3.41Å; D62-F64 PolarHBondContact O-N 3.08Å; D62-G88 VanDerWaalsContact OD1-CA 3.22Å; D62-G88 WeakPolarHBondContact OD1-CA 3.22Å; D62-R113 IonicContact OD1-CZ 2.69Å; D62-R113 IonicContact OD1-NH2 3.7Å; D62-R113 PolarHBondContact OD1-NH2 2.97Å
63N97.7Very high95.9Very high55 Ų5544.5 Ų44.529%0.29426%0.262SS..SBendtrans57.945.6173.6-166.233.7000114.2N4 S66 S89N4-N63 WeakPolarHBondContact OD1-CB 3.3Å; N4-N63 PolarHBondContact OD1-ND2 3.45Å; N63-S66 PolarHBondContact O-OG 3.06Å; N63-S66 WeakPolarHBondContact OD1-CB 3.33Å; N63-S89 WeakPolarHBondContact CA-OG 3.44Å; N63-S89 PolarHBondContact N-O 2.99Å; N63-S89 PolarHBondContact N-OG 3.43Å
64F98.5Very high96.2Very high1 Ų140 Ų400%0.00425%0.245CC..BIsolated β-bridgetrans-73.1139179.5-172.7-99.3000112.3I5 L10 L58 S60 D62 S66 L77 V85 A87 S89 F90 S91 H94I5-F64 HydrophobicContact CB-CD2 3.8Å; I5-F64 HydrophobicContact CB-CE2 4.04Å; I5-F64 HydrophobicContact CD1-CD2 4.16Å; I5-F64 HydrophobicContact CD1-CE2 4.07Å; I5-F64 HydrophobicContact CG1-CD2 4.36Å; I5-F64 HydrophobicContact CG2-CD2 4.22Å; I5-F64 HydrophobicContact CG2-CE2 3.96Å; L10-F64 HydrophobicContact CD1-CE1 4.2Å; L10-F64 HydrophobicContact CD1-CZ 4.05Å; L10-F64 HydrophobicContact CD2-CE2 3.95Å; L10-F64 HydrophobicContact CD2-CZ 3.65Å; L10-F64 HydrophobicContact CG-CZ 4.46Å; L58-F64 HydrophobicContact CD2-CE2 3.99Å; L58-F64 HydrophobicContact CD2-CZ 3.73Å; S60-F64 WeakPolarHBondContact OG-CD2 3.2Å; D62-F64 PolarHBondContact O-N 3.08Å; F64-S66 VanDerWaalsContact C-N 3.31Å; F64-S66 PolarHBondContact O-N 3.28Å; F64-L77 HydrophobicContact CE1-CD1 3.9Å; F64-L77 HydrophobicContact CZ-CD1 4.07Å; F64-L77 HydrophobicContact CZ-CD2 4.34Å; F64-V85 HydrophobicContact CD1-CG1 3.89Å; F64-V85 HydrophobicContact CE1-CB 4.46Å; F64-V85 HydrophobicContact CE1-CG1 3.74Å; F64-V85 HydrophobicContact CE1-CG2 4.22Å; F64-V85 HydrophobicContact CG-CG1 4.4Å; F64-V85 HydrophobicContact CZ-CG1 4.12Å; F64-A87 HydrophobicContact CB-CB 3.84Å; F64-S89 PolarHBondContact N-O 2.87Å; F64-F90 HydrophobicContact CB-CD1 4.14Å; F64-F90 HydrophobicContact CB-CE1 4.33Å; F64-F90 AromaticContact CD1-CD1 3.82Å; F64-F90 HydrophobicContact CD1-CD1 3.82Å; F64-F90 AromaticContact CD1-CE1 3.67Å; F64-F90 HydrophobicContact CD1-CE1 3.67Å; F64-F90 HydrophobicContact CE1-CE1 4.47Å; F64-F90 HydrophobicContact CG-CD1 4.46Å; F64-F90 HydrophobicContact CG-CE1 4.38Å; F64-F90 WeakPolarHBondContact O-CA 3.25Å; F64-S91 PolarHBondContact O-N 3.43Å; F64-S91 VanDerWaalsContact O-N 3.15Å; F64-H94 AromaticContact CD1-CD2 3.93Å; F64-H94 AromaticContact CD1-NE2 3.83Å; F64-H94 AromaticContact CE1-NE2 3.5Å
65G98Very high96.4Very high0 Ų034.2 Ų34.20%021%0.212CC..THydrogen-bonded Turntrans66.732.2-178.700000113.2I5 S91 H94I5-G65 WeakPolarHBondContact O-CA 3.35Å; I5-G65 PolarHBondContact O-N 2.79Å; G65-S91 WeakPolarHBondContact O-CB 3.09Å; G65-S91 PolarHBondContact O-OG 3.19Å; G65-H94 WeakPolarHBondContact O-CB 3.41Å
66S97Very high96.5Very high16 Ų1632.4 Ų32.411%0.11220%0.197CC..BIsolated β-bridgetrans-72.1177.2176620000112.6I5 D6 T7 N63 F64I5-S66 PolarHBondContact O-N 2.95Å; D6-S66 CarbonylContact C-O 3.58Å; D6-S66 WeakPolarHBondContact CA-O 3.4Å; D6-S66 WeakPolarHBondContact CB-O 3.36Å; T7-S66 WeakPolarHBondContact CG2-O 3.34Å; T7-S66 PolarHBondContact N-O 3.18Å; T7-S66 PolarHBondContact OG1-O 3.19Å; N63-S66 PolarHBondContact O-OG 3.06Å; N63-S66 WeakPolarHBondContact OD1-CB 3.33Å; F64-S66 VanDerWaalsContact C-N 3.31Å; F64-S66 PolarHBondContact O-N 3.28Å
67G93.6Very high96.6Very high65 Ų6529 Ų2967%0.6718%0.176SC*.SBendtrans89.3-138.8178.600000113.7
68S91.5Very high96.5Very high67 Ų6730.7 Ų30.747%0.46918%0.184SC..SBendtrans-70.3151.9-170.7-66.30000113.2T7 R70T7-S68 PolarHBondContact OG1-N 3.5Å; T7-S68 PolarHBondContact OG1-O 3.19Å; S68-R70 PolarHBondContact O-N 3.47Å
69S92.6Very high96.5Very high92 Ų9232.3 Ų32.364%0.64319%0.192SC*.  trans-63.4105.3166.3-176.20000109.6
70R93.5Very high96.4Very high24 Ų2432.8 Ų32.89%0.09119%0.192CC..  trans-14489.4-174.5-170.9176.2-57.9-178.47.9110.5T7 D8 I11 L16 S68 H72 A73T7-R70 HydrophobicContact CG2-CB 4.14Å; T7-R70 PolarHBondContact O-NH1 3.35Å; D8-R70 IonicContact OD1-CZ 3.69Å; D8-R70 IonicContact OD1-NH1 2.87Å; D8-R70 PolarHBondContact OD1-NH1 2.81Å; D8-R70 IonicContact OD1-NH2 3.45Å; D8-R70 PolarHBondContact OD1-NH2 3.35Å; D8-R70 IonicContact OD2-NH2 3.35Å; D8-R70 PolarHBondContact OD2-NH2 2.68Å; I11-R70 HydrophobicContact CG2-CG 4.3Å; I11-R70 PolarHBondContact O-NH1 2.83Å; L16-R70 HydrophobicContact CD1-CG 4.2Å; L16-R70 HydrophobicContact CD2-CG 4.42Å; S68-R70 PolarHBondContact O-N 3.47Å; R70-H72 HydrophobicContact CG-CB 4.05Å; R70-H72 PolarHBondContact O-N 3.33Å; R70-A73 WeakPolarHBondContact O-CB 3.38Å; R70-A73 PolarHBondContact O-N 3.37Å; R70-A73 VanDerWaalsContact O-N 3.08Å
71E95.4Very high96.4Very high64 Ų6433.9 Ų33.930%0.29920%0.204SC..THydrogen-bonded Turntrans-60.8-31.9178.5-160.4-176.1168.100112.4A73 A74 W75 N97 N101E71-A73 PolarHBondContact O-N 3.49Å; E71-A74 WeakPolarHBondContact O-CA 3.18Å; E71-A74 WeakPolarHBondContact O-CB 3.13Å; E71-A74 PolarHBondContact O-N 2.93Å; E71-W75 HydrophobicContact CB-CZ2 4.33Å; E71-W75 HydrophobicContact CG-CZ2 4.14Å; E71-W75 PolarHBondContact O-N 3.4Å; E71-W75 VanDerWaalsContact O-N 3.15Å; E71-W75 PolarHBondContact OE1-NE1 3.43Å; E71-N97 HydrophobicContact CG-CB 4.12Å; E71-N101 PolarHBondContact OE1-ND2 2.88Å
72H96.3Very high96.4Very high40 Ų4034.1 Ų34.119%0.18521%0.205CC..Hα-helixtrans-50.8-26.1172.6-57.293000114.4I11 L16 F24 R70 W75 A76I11-H72 HydrophobicContact CD1-CB 4.35Å; I11-H72 HydrophobicContact CG2-CB 4.28Å; L16-H72 HydrophobicContact CD2-CB 3.53Å; F24-H72 AromaticContact CE1-CD2 3.81Å; F24-H72 AromaticContact CE2-CD2 3.74Å; F24-H72 AromaticContact CZ-CD2 3.3Å; F24-H72 WeakPolarHBondContact CZ-CD2 3.44Å; F24-H72 AromaticContact CZ-NE2 4Å; R70-H72 HydrophobicContact CG-CB 4.05Å; R70-H72 PolarHBondContact O-N 3.33Å; H72-W75 HydrophobicContact CB-CE3 4.33Å; H72-W75 AromaticContact CD2-CE3 3.41Å; H72-W75 VanDerWaalsContact CD2-CE3 3.41Å; H72-W75 AromaticContact CD2-CZ3 3.25Å; H72-W75 WeakPolarHBondContact CD2-CZ3 3.41Å; H72-W75 AromaticContact CG-CE3 3.97Å; H72-W75 AromaticContact NE2-CZ3 3.44Å; H72-W75 WeakPolarHBondContact NE2-CZ3 3.43Å; H72-W75 PolarHBondContact O-N 3.1Å; H72-A76 WeakPolarHBondContact O-CB 3.41Å; H72-A76 PolarHBondContact O-N 3.22Å
73A97.2Very high96.3Very high0 Ų037.4 Ų37.40%021%0.212CC..Hα-helixtrans-67.7-39.7175.200000111.7T7 L10 I11 R70 E71 A76 L77T7-A73 HydrophobicContact CG2-CB 3.97Å; L10-A73 HydrophobicContact CB-CB 4.05Å; L10-A73 HydrophobicContact CD1-CB 4Å; I11-A73 HydrophobicContact CG2-CB 3.9Å; R70-A73 WeakPolarHBondContact O-CB 3.38Å; R70-A73 PolarHBondContact O-N 3.37Å; R70-A73 VanDerWaalsContact O-N 3.08Å; E71-A73 PolarHBondContact O-N 3.49Å; A73-A76 PolarHBondContact O-N 2.87Å; A73-L77 WeakPolarHBondContact O-CG 3.49Å; A73-L77 PolarHBondContact O-N 3.45Å
74A96.9Very high96.3Very high0 Ų035 Ų350%020%0.2CC..Hα-helixtrans-68.8-40173.200000111.1E71 A76 L77 E78 N97 E98E71-A74 WeakPolarHBondContact O-CA 3.18Å; E71-A74 WeakPolarHBondContact O-CB 3.13Å; E71-A74 PolarHBondContact O-N 2.93Å; A74-A76 VanDerWaalsContact C-N 3.34Å; A74-A76 PolarHBondContact O-N 2.84Å; A74-L77 PolarHBondContact O-N 2.78Å; A74-E78 WeakPolarHBondContact O-CB 3.45Å; A74-E78 PolarHBondContact O-N 3.07Å; A74-N97 HydrophobicContact CB-CB 3.97Å; A74-E98 HydrophobicContact CB-CG 4.36Å
75W97.1Very high96.4Very high27 Ų2735 Ų3510%0.10220%0.2CC..Hα-helixtrans-61.1-42.7174.3-56.4-14000111.9K21 F24 E71 H72 L77 E78 D79 N101K21-W75 HydrophobicContact CB-CD2 4.24Å; K21-W75 HydrophobicContact CB-CG 4.27Å; K21-W75 HydrophobicContact CG-CD2 3.92Å; K21-W75 HydrophobicContact CG-CE3 4.31Å; K21-W75 HydrophobicContact CG-CG 4.26Å; K21-W75 HydrophobicContact CG-CZ2 4.21Å; F24-W75 HydrophobicContact CD2-CB 4.34Å; F24-W75 AromaticContact CD2-CE3 3.96Å; F24-W75 HydrophobicContact CD2-CE3 3.96Å; F24-W75 AromaticContact CE2-CE3 3.63Å; F24-W75 HydrophobicContact CE2-CE3 3.63Å; F24-W75 HydrophobicContact CE2-CZ3 4.05Å; F24-W75 HydrophobicContact CZ-CE3 4.43Å; E71-W75 HydrophobicContact CB-CZ2 4.33Å; E71-W75 HydrophobicContact CG-CZ2 4.14Å; E71-W75 PolarHBondContact O-N 3.4Å; E71-W75 VanDerWaalsContact O-N 3.15Å; E71-W75 PolarHBondContact OE1-NE1 3.43Å; H72-W75 HydrophobicContact CB-CE3 4.33Å; H72-W75 AromaticContact CD2-CE3 3.41Å; H72-W75 VanDerWaalsContact CD2-CE3 3.41Å; H72-W75 AromaticContact CD2-CZ3 3.25Å; H72-W75 WeakPolarHBondContact CD2-CZ3 3.41Å; H72-W75 AromaticContact CG-CE3 3.97Å; H72-W75 AromaticContact NE2-CZ3 3.44Å; H72-W75 WeakPolarHBondContact NE2-CZ3 3.43Å; H72-W75 PolarHBondContact O-N 3.1Å; W75-L77 VanDerWaalsContact C-N 3.32Å; W75-L77 PolarHBondContact O-N 2.97Å; W75-E78 PolarHBondContact O-N 3.35Å; W75-D79 WeakPolarHBondContact O-CB 3.46Å; W75-D79 PolarHBondContact O-N 3.14Å; W75-N101 VanDerWaalsContact CD1-CG 3.41Å; W75-N101 PolarHBondContact NE1-ND2 3.23Å; W75-N101 PolarHBondContact NE1-OD1 3.4Å
76A97.4Very high96.4Very high0 Ų035 Ų350%020%0.2CC..Hα-helixtrans-63.3-38.117800000112.3I11 F24 G25 L28 H72 A73 A74 Y80I11-A76 HydrophobicContact CB-CB 4.4Å; I11-A76 HydrophobicContact CD1-CB 4.09Å; F24-A76 HydrophobicContact CB-CB 4.02Å; G25-A76 WeakPolarHBondContact CA-O 3.49Å; L28-A76 HydrophobicContact CB-CB 4.16Å; L28-A76 HydrophobicContact CD1-CB 3.94Å; H72-A76 WeakPolarHBondContact O-CB 3.41Å; H72-A76 PolarHBondContact O-N 3.22Å; A73-A76 PolarHBondContact O-N 2.87Å; A74-A76 VanDerWaalsContact C-N 3.34Å; A74-A76 PolarHBondContact O-N 2.84Å; A76-Y80 WeakPolarHBondContact O-CB 3.21Å; A76-Y80 PolarHBondContact O-N 3.22Å
77L97.8Very high96.5Very high0 Ų034.2 Ų34.20%019%0.194CC..Hα-helixtrans-65.7-47175.2-73.4162.2000111.7L10 L28 L58 F64 A73 A74 W75 Y80 G81 F82 V85 M103L10-L77 HydrophobicContact CD1-CD1 4.46Å; L10-L77 HydrophobicContact CD2-CD2 4.42Å; L28-L77 HydrophobicContact CD1-CD2 3.82Å; L28-L77 HydrophobicContact CD1-CG 3.93Å; L28-L77 HydrophobicContact CD2-CD2 3.98Å; L58-L77 HydrophobicContact CD2-CD2 3.95Å; F64-L77 HydrophobicContact CE1-CD1 3.9Å; F64-L77 HydrophobicContact CZ-CD1 4.07Å; F64-L77 HydrophobicContact CZ-CD2 4.34Å; A73-L77 WeakPolarHBondContact O-CG 3.49Å; A73-L77 PolarHBondContact O-N 3.45Å; A74-L77 PolarHBondContact O-N 2.78Å; W75-L77 VanDerWaalsContact C-N 3.32Å; W75-L77 PolarHBondContact O-N 2.97Å; L77-Y80 PolarHBondContact O-N 2.93Å; L77-G81 PolarHBondContact O-N 3.39Å; L77-F82 HydrophobicContact CD2-CD2 3.88Å; L77-F82 HydrophobicContact CD2-CE2 4.33Å; L77-F82 WeakPolarHBondContact O-CB 3.18Å; L77-F82 PolarHBondContact O-N 3.27Å; L77-F82 VanDerWaalsContact O-N 3.07Å; L77-V85 HydrophobicContact CD1-CG2 4.4Å; L77-M103 HydrophobicContact CB-CE 4.45Å
78E97Very high96.7Very high71 Ų7131.9 Ų31.933%0.33217%0.17SC..Hα-helixtrans-67.1-47.2-179.3-172.3-91.4165.600112.3A74 W75 Y80 G81 M103A74-E78 WeakPolarHBondContact O-CB 3.45Å; A74-E78 PolarHBondContact O-N 3.07Å; W75-E78 PolarHBondContact O-N 3.35Å; E78-Y80 VanDerWaalsContact C-N 3.27Å; E78-Y80 PolarHBondContact O-N 3.06Å; E78-G81 WeakPolarHBondContact O-CA 3.21Å; E78-G81 PolarHBondContact O-N 3.48Å; E78-M103 HydrophobicContact CB-CG 3.94Å; E78-M103 HydrophobicContact CB-SD 4.09Å; E78-M103 HydrophobicContact CG-CG 4.3Å; E78-M103 HydrophobicContact CG-SD 4.33Å
79D96.6Very high97Very high54 Ų5430.9 Ų30.929%0.28916%0.163SC..Hα-helixtrans-68.7-24.6178.7-174.160.9000112.3G23 F24 G25 W75 G81G23-D79 VanDerWaalsContact CA-OD2 3.29Å; G23-D79 WeakPolarHBondContact CA-OD2 3.48Å; G23-D79 PolarHBondContact N-OD1 3.1Å; G23-D79 PolarHBondContact N-OD2 2.68Å; F24-D79 PolarHBondContact N-OD2 3.15Å; G25-D79 PolarHBondContact N-OD2 2.92Å; W75-D79 WeakPolarHBondContact O-CB 3.46Å; W75-D79 PolarHBondContact O-N 3.14Å; D79-G81 VanDerWaalsContact C-N 3.26Å
80Y96.7Very high97.3Very high42 Ų4227.5 Ų27.517%0.16514%0.137CC..Hα-helixtrans-69.1-27.1168.7-175.5-95.3000112.2G25 L28 R33 F47 A76 L77 E78 F82G25-Y80 WeakPolarHBondContact O-CD2 3.34Å; L28-Y80 HydrophobicContact CD2-CD1 4.04Å; L28-Y80 HydrophobicContact CD2-CD2 4.1Å; L28-Y80 HydrophobicContact CD2-CG 3.61Å; R33-Y80 VanDerWaalsContact CZ-CE2 3.47Å; F47-Y80 AromaticContact CD2-CE1 3.98Å; F47-Y80 HydrophobicContact CD2-CE1 3.98Å; F47-Y80 HydrophobicContact CD2-CE2 4.36Å; F47-Y80 AromaticContact CD2-CZ 3.82Å; F47-Y80 HydrophobicContact CE2-CE1 4.27Å; F47-Y80 PolarHBondContact O-OH 2.85Å; A76-Y80 WeakPolarHBondContact O-CB 3.21Å; A76-Y80 PolarHBondContact O-N 3.22Å; L77-Y80 PolarHBondContact O-N 2.93Å; E78-Y80 VanDerWaalsContact C-N 3.27Å; E78-Y80 PolarHBondContact O-N 3.06Å; Y80-F82 AromaticContact CD1-CD2 3.68Å; Y80-F82 HydrophobicContact CD1-CD2 3.68Å; Y80-F82 AromaticContact CD1-CE2 3.3Å; Y80-F82 HydrophobicContact CD1-CE2 3.3Å; Y80-F82 AromaticContact CD1-CZ 3.94Å; Y80-F82 HydrophobicContact CD1-CZ 3.94Å; Y80-F82 HydrophobicContact CE1-CD2 4.47Å; Y80-F82 AromaticContact CE1-CE2 3.71Å; Y80-F82 HydrophobicContact CE1-CE2 3.71Å; Y80-F82 AromaticContact CE1-CZ 3.91Å; Y80-F82 HydrophobicContact CE1-CZ 3.91Å; Y80-F82 HydrophobicContact CG-CD2 4.47Å; Y80-F82 HydrophobicContact CG-CE2 4.25Å
81G96.6Very high97.5Very high26 Ų2627.6 Ų27.627%0.26814%0.142SC..THydrogen-bonded Turntrans118.52.6178.600000114.8L77 E78 D79L77-G81 PolarHBondContact O-N 3.39Å; E78-G81 WeakPolarHBondContact O-CA 3.21Å; E78-G81 PolarHBondContact O-N 3.48Å; D79-G81 VanDerWaalsContact C-N 3.26Å
82F97.7Very high97.5Very high4 Ų431 Ų312%0.01816%0.162CC..  trans-66155.3172.1-66.8-69.2000110.6L28 F47 A55 T56 L58 L77 Y80 M103L28-F82 HydrophobicContact CD2-CD2 4.17Å; L28-F82 HydrophobicContact CD2-CE2 3.89Å; F47-F82 HydrophobicContact CD2-CE2 4.45Å; F47-F82 HydrophobicContact CD2-CZ 4.49Å; F47-F82 HydrophobicContact CE1-CZ 4Å; F47-F82 AromaticContact CE2-CE2 3.53Å; F47-F82 HydrophobicContact CE2-CE2 3.53Å; F47-F82 AromaticContact CE2-CZ 3.72Å; F47-F82 HydrophobicContact CE2-CZ 3.72Å; F47-F82 AromaticContact CZ-CE2 3.6Å; F47-F82 HydrophobicContact CZ-CE2 3.6Å; F47-F82 AromaticContact CZ-CZ 3.44Å; F47-F82 HydrophobicContact CZ-CZ 3.44Å; F47-F82 VanDerWaalsContact CZ-CZ 3.44Å; A55-F82 WeakPolarHBondContact O-CE1 3.33Å; T56-F82 CarbonylContact O-C 3.48Å; T56-F82 WeakPolarHBondContact O-CA 3.46Å; L58-F82 HydrophobicContact CB-CD1 3.84Å; L58-F82 HydrophobicContact CB-CE1 3.72Å; L58-F82 HydrophobicContact CB-CG 4.37Å; L58-F82 HydrophobicContact CB-CZ 4.12Å; L58-F82 HydrophobicContact CD1-CZ 4.37Å; L77-F82 HydrophobicContact CD2-CD2 3.88Å; L77-F82 HydrophobicContact CD2-CE2 4.33Å; L77-F82 WeakPolarHBondContact O-CB 3.18Å; L77-F82 PolarHBondContact O-N 3.27Å; L77-F82 VanDerWaalsContact O-N 3.07Å; Y80-F82 AromaticContact CD1-CD2 3.68Å; Y80-F82 HydrophobicContact CD1-CD2 3.68Å; Y80-F82 AromaticContact CD1-CE2 3.3Å; Y80-F82 HydrophobicContact CD1-CE2 3.3Å; Y80-F82 AromaticContact CD1-CZ 3.94Å; Y80-F82 HydrophobicContact CD1-CZ 3.94Å; Y80-F82 HydrophobicContact CE1-CD2 4.47Å; Y80-F82 AromaticContact CE1-CE2 3.71Å; Y80-F82 HydrophobicContact CE1-CE2 3.71Å; Y80-F82 AromaticContact CE1-CZ 3.91Å; Y80-F82 HydrophobicContact CE1-CZ 3.91Å; Y80-F82 HydrophobicContact CG-CD2 4.47Å; Y80-F82 HydrophobicContact CG-CE2 4.25Å; F82-M103 HydrophobicContact CB-CE 3.53Å; F82-M103 HydrophobicContact CB-SD 4.36Å
83R97.3Very high97.6Very high138 Ų13833.2 Ų33.252%0.52117%0.174SC..  trans-126.7-23.9174.1-64.3-67-177.9-98.33.9111.7T56 M103 L104T56-R83 PolarHBondContact O-N 2.85Å; R83-M103 VanDerWaalsContact C-CE 3.49Å; R83-M103 VanDerWaalsContact C-SD 3.6Å; R83-M103 WeakPolarHBondContact CA-SD 3.33Å; R83-L104 PolarHBondContact O-N 3.19Å
84C98.4Very high97.7Very high4 Ų433.3 Ų33.33%0.02717%0.174CC..EExtended strand (participates in β ladder)trans-147.1139.5-177.5171.90000110.3T56 I57 L58 L104 I106 I127T56-C84 PolarHBondContact O-N 3.28Å; I57-C84 WeakPolarHBondContact CA-O 3.42Å; I57-C84 HydrophobicContact CG1-CB 4.26Å; L58-C84 PolarHBondContact N-O 3.18Å; C84-L104 VanDerWaalsContact CA-O 3.23Å; C84-L104 WeakPolarHBondContact CA-O 3Å; C84-L104 HydrophobicContact CB-CB 4.31Å; C84-L104 PolarHBondContact SG-O 3.13Å; C84-I106 VanDerWaalsContact SG-CD1 3.55Å; C84-I127 HydrophobicContact CB-CG1 4.36Å
85V98.7Very high97.7Very high0 Ų035.7 Ų35.70%018%0.184CC..EExtended strand (participates in β ladder)trans-115.6127.4167.7-176.20000108L58 F64 L77 F90 M103 L104 P105 I106L58-V85 HydrophobicContact CB-CG1 4.35Å; L58-V85 HydrophobicContact CB-CG2 4.24Å; L58-V85 HydrophobicContact CD2-CG1 4.3Å; L58-V85 HydrophobicContact CD2-CG2 4.38Å; L58-V85 HydrophobicContact CG-CG1 4.34Å; L58-V85 CarbonylContact O-C 3.52Å; L58-V85 WeakPolarHBondContact O-CA 3.48Å; F64-V85 HydrophobicContact CD1-CG1 3.89Å; F64-V85 HydrophobicContact CE1-CB 4.46Å; F64-V85 HydrophobicContact CE1-CG1 3.74Å; F64-V85 HydrophobicContact CE1-CG2 4.22Å; F64-V85 HydrophobicContact CG-CG1 4.4Å; F64-V85 HydrophobicContact CZ-CG1 4.12Å; L77-V85 HydrophobicContact CD1-CG2 4.4Å; V85-F90 HydrophobicContact CB-CE1 4.03Å; V85-F90 HydrophobicContact CB-CZ 4.13Å; V85-F90 HydrophobicContact CG1-CE1 3.84Å; V85-F90 HydrophobicContact CG1-CZ 3.98Å; V85-M103 HydrophobicContact CG2-CE 4.11Å; V85-L104 PolarHBondContact N-O 3.4Å; V85-L104 VanDerWaalsContact N-O 3.1Å; V85-P105 CarbonylContact O-C 3.58Å; V85-P105 WeakPolarHBondContact O-CA 3.5Å; V85-I106 PolarHBondContact O-N 2.65Å
86I98.7Very high97.7Very high0 Ų037.5 Ų37.50%020%0.195CC..EExtended strand (participates in β ladder)trans-107.9109.8174.4-54.2168.6000107.7I57 L58 I59 S60 I106 Q108 R113 L116 I127 I134I57-I86 HydrophobicContact CG2-CD1 3.74Å; I57-I86 HydrophobicContact CG2-CG1 4.16Å; L58-I86 PolarHBondContact O-N 2.86Å; I59-I86 CarbonylContact C-O 3.23Å; I59-I86 WeakPolarHBondContact CA-O 3.47Å; I59-I86 HydrophobicContact CG1-CB 4.5Å; I59-I86 HydrophobicContact CG1-CD1 4.45Å; S60-I86 PolarHBondContact N-O 2.83Å; I86-I106 WeakPolarHBondContact CA-O 3.37Å; I86-I106 HydrophobicContact CG1-CB 4.27Å; I86-Q108 HydrophobicContact CG2-CB 3.89Å; I86-Q108 HydrophobicContact CG2-CG 3.8Å; I86-R113 HydrophobicContact CG2-CG 4.12Å; I86-L116 HydrophobicContact CD1-CD1 3.99Å; I86-I127 HydrophobicContact CD1-CD1 4.32Å; I86-I134 HydrophobicContact CD1-CD1 4.03Å
87A98.7Very high97.7Very high0 Ų038.3 Ų38.30%020%0.2CC..EExtended strand (participates in β ladder)trans-129.5168.2-178.100000110.7G61 F64 F90 I106 V107 Q108 R113G61-A87 WeakPolarHBondContact O-CB 3.34Å; F64-A87 HydrophobicContact CB-CB 3.84Å; A87-F90 HydrophobicContact CB-CD2 4.27Å; A87-F90 HydrophobicContact CB-CE1 4.04Å; A87-F90 HydrophobicContact CB-CE2 3.66Å; A87-F90 HydrophobicContact CB-CZ 3.52Å; A87-I106 PolarHBondContact N-O 3.3Å; A87-V107 CarbonylContact O-C 3.58Å; A87-V107 VanDerWaalsContact O-CA 3.32Å; A87-V107 WeakPolarHBondContact O-CA 3.4Å; A87-Q108 PolarHBondContact O-N 2.77Å; A87-R113 VanDerWaalsContact C-CD 3.44Å
88G98.6Very high97.7Very high16 Ų1638.3 Ų38.317%0.16520%0.2CC..SBendtrans-82.8-22.8174.900000113.4G61 D62 V107 Q108G61-G88 PolarHBondContact O-N 3.15Å; D62-G88 VanDerWaalsContact OD1-CA 3.22Å; D62-G88 WeakPolarHBondContact OD1-CA 3.22Å; G88-V107 WeakPolarHBondContact O-CG1 3.42Å; G88-Q108 WeakPolarHBondContact CA-O 3.5Å
89S98.6Very high97.7Very high47 Ų4735.1 Ų35.133%0.32919%0.185SC..  trans-163.7164.3165.7570000110N63 F64N63-S89 WeakPolarHBondContact CA-OG 3.44Å; N63-S89 PolarHBondContact N-O 2.99Å; N63-S89 PolarHBondContact N-OG 3.43Å; F64-S89 PolarHBondContact N-O 2.87Å
90F98.5Very high97.6Very high20 Ų2037.9 Ų37.99%0.08820%0.195CC..BIsolated β-bridgetrans-126.6158.9176.3-63.8-99.5000109.1F64 V85 A87 Y95 E98 P105 V107F64-F90 HydrophobicContact CB-CD1 4.14Å; F64-F90 HydrophobicContact CB-CE1 4.33Å; F64-F90 AromaticContact CD1-CD1 3.82Å; F64-F90 HydrophobicContact CD1-CD1 3.82Å; F64-F90 AromaticContact CD1-CE1 3.67Å; F64-F90 HydrophobicContact CD1-CE1 3.67Å; F64-F90 HydrophobicContact CE1-CE1 4.47Å; F64-F90 HydrophobicContact CG-CD1 4.46Å; F64-F90 HydrophobicContact CG-CE1 4.38Å; F64-F90 WeakPolarHBondContact O-CA 3.25Å; V85-F90 HydrophobicContact CB-CE1 4.03Å; V85-F90 HydrophobicContact CB-CZ 4.13Å; V85-F90 HydrophobicContact CG1-CE1 3.84Å; V85-F90 HydrophobicContact CG1-CZ 3.98Å; A87-F90 HydrophobicContact CB-CD2 4.27Å; A87-F90 HydrophobicContact CB-CE1 4.04Å; A87-F90 HydrophobicContact CB-CE2 3.66Å; A87-F90 HydrophobicContact CB-CZ 3.52Å; F90-Y95 HydrophobicContact CB-CD2 4.07Å; F90-Y95 HydrophobicContact CB-CG 4.49Å; F90-Y95 AromaticContact CD2-CD2 3.87Å; F90-Y95 HydrophobicContact CD2-CD2 3.87Å; F90-Y95 HydrophobicContact CD2-CE2 4.43Å; F90-Y95 AromaticContact CG-CD2 3.97Å; F90-Y95 HydrophobicContact CG-CD2 3.97Å; F90-E98 WeakPolarHBondContact CE1-OE1 3.32Å; F90-P105 HydrophobicContact CD1-CB 4.17Å; F90-P105 HydrophobicContact CD2-CB 4.34Å; F90-P105 HydrophobicContact CE1-CB 3.72Å; F90-P105 HydrophobicContact CE2-CB 3.93Å; F90-P105 HydrophobicContact CG-CB 4.46Å; F90-P105 HydrophobicContact CZ-CB 3.6Å; F90-V107 HydrophobicContact CD2-CG2 3.82Å; F90-V107 HydrophobicContact CE2-CG2 3.98Å
91S96.9Very high97.5Very high27 Ų2736.8 Ų36.819%0.18919%0.191CC..  trans-70.1143.915980.80000110.1F64 G65 I93 H94 Y95F64-S91 PolarHBondContact O-N 3.43Å; F64-S91 VanDerWaalsContact O-N 3.15Å; G65-S91 WeakPolarHBondContact O-CB 3.09Å; G65-S91 PolarHBondContact O-OG 3.19Å; S91-I93 PolarHBondContact O-N 3.5Å; S91-H94 PolarHBondContact O-N 3.42Å; S91-H94 VanDerWaalsContact O-N 3.15Å; S91-H94 WeakPolarHBondContact OG-CB 3.48Å; S91-H94 PolarHBondContact OG-N 3.05Å; S91-Y95 WeakPolarHBondContact O-CB 3.49Å; S91-Y95 PolarHBondContact O-N 3.45Å
92D96.7Very high97.4Very high134 Ų13437.7 Ų37.772%0.71720%0.201SC*.Hα-helixtrans-57.6-39.2-178.1-62.8-20.9000112.3N96D92-N96 PolarHBondContact O-N 2.82Å; D92-N96 PolarHBondContact O-ND2 3Å
93I97.6Very high97.3Very high88 Ų8837.5 Ų37.545%0.45120%0.2SC..Hα-helixtrans-67-45.7179.3-66.7173.2000110.3S91 N96 N97S91-I93 PolarHBondContact O-N 3.5Å; I93-N96 PolarHBondContact O-N 3.39Å; I93-N97 PolarHBondContact O-N 2.96Å; I93-N97 PolarHBondContact O-ND2 2.98Å
94H98.2Very high97.4Very high1 Ų131.6 Ų31.61%0.00518%0.179CC..Hα-helixtrans-70.4-40.3-178.7-170.874.4000112.4F64 G65 S91 N96 N97 E98F64-H94 AromaticContact CD1-CD2 3.93Å; F64-H94 AromaticContact CD1-NE2 3.83Å; F64-H94 AromaticContact CE1-NE2 3.5Å; G65-H94 WeakPolarHBondContact O-CB 3.41Å; S91-H94 PolarHBondContact O-N 3.42Å; S91-H94 VanDerWaalsContact O-N 3.15Å; S91-H94 WeakPolarHBondContact OG-CB 3.48Å; S91-H94 PolarHBondContact OG-N 3.05Å; H94-N96 VanDerWaalsContact C-N 3.28Å; H94-N96 PolarHBondContact O-N 3.2Å; H94-N97 PolarHBondContact O-N 3.1Å; H94-E98 IonicContact CD2-OE1 3.27Å; H94-E98 PolarHBondContact CD2-OE1 2.97Å; H94-E98 IonicContact NE2-OE1 2.68Å; H94-E98 PolarHBondContact NE2-OE1 3.43Å; H94-E98 PolarHBondContact O-N 2.78Å
95Y98.3Very high97.4Very high51 Ų5131.5 Ų31.520%0.218%0.178CC..Hα-helixtrans-52.4-48.1172.8-174.3-90.8000111.4F90 S91 E98 L99 P105F90-Y95 HydrophobicContact CB-CD2 4.07Å; F90-Y95 HydrophobicContact CB-CG 4.49Å; F90-Y95 AromaticContact CD2-CD2 3.87Å; F90-Y95 HydrophobicContact CD2-CD2 3.87Å; F90-Y95 HydrophobicContact CD2-CE2 4.43Å; F90-Y95 AromaticContact CG-CD2 3.97Å; F90-Y95 HydrophobicContact CG-CD2 3.97Å; S91-Y95 WeakPolarHBondContact O-CB 3.49Å; S91-Y95 PolarHBondContact O-N 3.45Å; Y95-E98 PolarHBondContact O-N 3.41Å; Y95-L99 HydrophobicContact CD1-CD1 3.72Å; Y95-L99 HydrophobicContact CE1-CD1 3.31Å; Y95-L99 HydrophobicContact CE1-CG 4.32Å; Y95-L99 WeakPolarHBondContact O-CG 3.49Å; Y95-L99 PolarHBondContact O-N 3.25Å; Y95-P105 HydrophobicContact CD1-CG 4.43Å; Y95-P105 HydrophobicContact CD2-CB 3.54Å; Y95-P105 HydrophobicContact CD2-CG 3.5Å; Y95-P105 HydrophobicContact CE1-CG 4.37Å; Y95-P105 HydrophobicContact CE2-CB 3.6Å; Y95-P105 HydrophobicContact CE2-CG 3.41Å; Y95-P105 VanDerWaalsContact CE2-CG 3.41Å; Y95-P105 HydrophobicContact CG-CB 4.4Å; Y95-P105 HydrophobicContact CG-CG 4.01Å
96N97.2Very high97.4Very high64 Ų6431.5 Ų31.534%0.34218%0.178SC..Hα-helixtrans-67.9-34.4177.1-75.2-53.3000113.1D92 I93 H94 K100D92-N96 PolarHBondContact O-N 2.82Å; D92-N96 PolarHBondContact O-ND2 3Å; I93-N96 PolarHBondContact O-N 3.39Å; H94-N96 VanDerWaalsContact C-N 3.28Å; H94-N96 PolarHBondContact O-N 3.2Å; N96-K100 WeakPolarHBondContact O-CB 3.4Å; N96-K100 VanDerWaalsContact O-CG 3.27Å; N96-K100 WeakPolarHBondContact O-CG 3.4Å; N96-K100 PolarHBondContact O-N 3.15Å
97N96.9Very high97.4Very high17 Ų1735.1 Ų35.19%0.09120%0.2CC..Hα-helixtrans-68.4-37.7176.7-71.5-21.5000112.1E71 A74 I93 H94 N101E71-N97 HydrophobicContact CG-CB 4.12Å; A74-N97 HydrophobicContact CB-CB 3.97Å; I93-N97 PolarHBondContact O-N 2.96Å; I93-N97 PolarHBondContact O-ND2 2.98Å; H94-N97 PolarHBondContact O-N 3.1Å; N97-N101 WeakPolarHBondContact O-CB 3.45Å; N97-N101 PolarHBondContact O-N 3.18Å; N97-N101 PolarHBondContact O-ND2 2.93Å
98E97.8Very high97.4Very high0 Ų035.6 Ų35.60%020%0.202CC..Hα-helixtrans-59.7-53.5172.3-75.6-166.5-152.400110.4A74 F90 H94 Y95 K100 N101 G102 M103 P105A74-E98 HydrophobicContact CB-CG 4.36Å; F90-E98 WeakPolarHBondContact CE1-OE1 3.32Å; H94-E98 IonicContact CD2-OE1 3.27Å; H94-E98 PolarHBondContact CD2-OE1 2.97Å; H94-E98 IonicContact NE2-OE1 2.68Å; H94-E98 PolarHBondContact NE2-OE1 3.43Å; H94-E98 PolarHBondContact O-N 2.78Å; Y95-E98 PolarHBondContact O-N 3.41Å; E98-K100 PolarHBondContact O-N 3.07Å; E98-N101 CarbonylContact O-C 3.55Å; E98-N101 WeakPolarHBondContact O-CA 3.39Å; E98-N101 PolarHBondContact O-N 3.15Å; E98-G102 PolarHBondContact O-N 2.54Å; E98-M103 CarbonylContact C-O 3.59Å; E98-M103 HydrophobicContact CB-CB 3.73Å; E98-M103 HydrophobicContact CG-CB 4.21Å; E98-M103 WeakPolarHBondContact O-CB 3.34Å; E98-M103 PolarHBondContact O-N 2.95Å; E98-P105 HydrophobicContact CB-CB 4.39Å; E98-P105 HydrophobicContact CB-CG 4Å; E98-P105 WeakPolarHBondContact OE2-CB 3.22Å
99L97.2Very high97.4Very high5 Ų538.9 Ų38.93%0.02622%0.221CC..Hα-helixtrans-57-45.3179.8-70.4171.8000113.1Y95 N101 G102 M103 P105 I145 W149 L153Y95-L99 HydrophobicContact CD1-CD1 3.72Å; Y95-L99 HydrophobicContact CE1-CD1 3.31Å; Y95-L99 HydrophobicContact CE1-CG 4.32Å; Y95-L99 WeakPolarHBondContact O-CG 3.49Å; Y95-L99 PolarHBondContact O-N 3.25Å; L99-N101 PolarHBondContact O-N 3.24Å; L99-G102 PolarHBondContact O-N 2.86Å; L99-G102 VanDerWaalsContact O-N 3.13Å; L99-M103 WeakPolarHBondContact CA-O 3.46Å; L99-P105 HydrophobicContact CD2-CG 4.09Å; L99-P105 HydrophobicContact CG-CG 3.88Å; L99-I145 HydrophobicContact CD2-CD1 3.88Å; L99-W149 HydrophobicContact CB-CD2 3.95Å; L99-W149 HydrophobicContact CB-CE3 3.76Å; L99-W149 HydrophobicContact CB-CH2 4.34Å; L99-W149 HydrophobicContact CB-CZ2 4.47Å; L99-W149 HydrophobicContact CB-CZ3 3.97Å; L99-W149 HydrophobicContact CD1-CB 4.25Å; L99-W149 HydrophobicContact CD1-CD2 3.84Å; L99-W149 HydrophobicContact CD1-CE3 4.48Å; L99-W149 HydrophobicContact CD1-CG 3.69Å; L99-W149 HydrophobicContact CD2-CB 4.27Å; L99-W149 HydrophobicContact CD2-CG 4.44Å; L99-W149 HydrophobicContact CG-CD2 4.36Å; L99-W149 HydrophobicContact CG-CG 4.47Å; L99-L153 HydrophobicContact CD2-CD1 3.75Å
100K95Very high97.4Very high112 Ų11240.8 Ų40.849%0.48723%0.227SC..Hα-helixtrans-62.4-23.8176.9-78.6180174.7-173.50113.9N96 E98 W149N96-K100 WeakPolarHBondContact O-CB 3.4Å; N96-K100 VanDerWaalsContact O-CG 3.27Å; N96-K100 WeakPolarHBondContact O-CG 3.4Å; N96-K100 PolarHBondContact O-N 3.15Å; E98-K100 PolarHBondContact O-N 3.07Å; K100-W149 HydrophobicContact CG-CH2 3.66Å; K100-W149 HydrophobicContact CG-CZ2 4.47Å; K100-W149 HydrophobicContact CG-CZ3 4.37Å
101N93.7Very high97.4Very high18 Ų1845.6 Ų45.610%0.09625%0.249CC..THydrogen-bonded Turntrans-104.920.5178.9-68.7-76.1000112.3K21 E71 W75 N97 E98 L99 M103K21-N101 PolarHBondContact NZ-OD1 2.93Å; E71-N101 PolarHBondContact OE1-ND2 2.88Å; W75-N101 VanDerWaalsContact CD1-CG 3.41Å; W75-N101 PolarHBondContact NE1-ND2 3.23Å; W75-N101 PolarHBondContact NE1-OD1 3.4Å; N97-N101 WeakPolarHBondContact O-CB 3.45Å; N97-N101 PolarHBondContact O-N 3.18Å; N97-N101 PolarHBondContact O-ND2 2.93Å; E98-N101 CarbonylContact O-C 3.55Å; E98-N101 WeakPolarHBondContact O-CA 3.39Å; E98-N101 PolarHBondContact O-N 3.15Å; L99-N101 PolarHBondContact O-N 3.24Å; N101-M103 PolarHBondContact O-N 3.05Å
102G94Very high97.5Very high46 Ų4645 Ų4547%0.47425%0.245SC..THydrogen-bonded Turntrans777.2173.200000114.7E98 L99E98-G102 PolarHBondContact O-N 2.54Å; L99-G102 PolarHBondContact O-N 2.86Å; L99-G102 VanDerWaalsContact O-N 3.13Å
103M97.1Very high97.5Very high0 Ų038.8 Ų38.80%021%0.212CC..  trans-86.7147.2175.1-72-68.5-6500110.7L77 E78 F82 R83 V85 E98 L99 N101 P105L77-M103 HydrophobicContact CB-CE 4.45Å; E78-M103 HydrophobicContact CB-CG 3.94Å; E78-M103 HydrophobicContact CB-SD 4.09Å; E78-M103 HydrophobicContact CG-CG 4.3Å; E78-M103 HydrophobicContact CG-SD 4.33Å; F82-M103 HydrophobicContact CB-CE 3.53Å; F82-M103 HydrophobicContact CB-SD 4.36Å; R83-M103 VanDerWaalsContact C-CE 3.49Å; R83-M103 VanDerWaalsContact C-SD 3.6Å; R83-M103 WeakPolarHBondContact CA-SD 3.33Å; V85-M103 HydrophobicContact CG2-CE 4.11Å; E98-M103 CarbonylContact C-O 3.59Å; E98-M103 HydrophobicContact CB-CB 3.73Å; E98-M103 HydrophobicContact CG-CB 4.21Å; E98-M103 WeakPolarHBondContact O-CB 3.34Å; E98-M103 PolarHBondContact O-N 2.95Å; L99-M103 WeakPolarHBondContact CA-O 3.46Å; N101-M103 PolarHBondContact O-N 3.05Å; M103-P105 WeakPolarHBondContact O-CD 3.38Å
104L98.5Very high97.6Very high14 Ų1439.3 Ų39.37%0.07321%0.212CC..EExtended strand (participates in β ladder)trans-105.697.6177.9179.555.4000111.5R83 C84 V85 I106 I127 L129 F143 I145 L153R83-L104 PolarHBondContact O-N 3.19Å; C84-L104 VanDerWaalsContact CA-O 3.23Å; C84-L104 WeakPolarHBondContact CA-O 3Å; C84-L104 HydrophobicContact CB-CB 4.31Å; C84-L104 PolarHBondContact SG-O 3.13Å; V85-L104 PolarHBondContact N-O 3.4Å; V85-L104 VanDerWaalsContact N-O 3.1Å; L104-I106 HydrophobicContact CD1-CG1 4.26Å; L104-I106 HydrophobicContact CD2-CD1 4.02Å; L104-I106 HydrophobicContact CD2-CG1 4.34Å; L104-I106 HydrophobicContact CG-CD1 4.04Å; L104-I106 HydrophobicContact CG-CG1 3.81Å; L104-I127 HydrophobicContact CD2-CG2 3.51Å; L104-L129 HydrophobicContact CD1-CD1 4.11Å; L104-L129 HydrophobicContact CD2-CB 4.4Å; L104-L129 HydrophobicContact CD2-CD1 4Å; L104-L129 HydrophobicContact CD2-CD2 4.45Å; L104-F143 HydrophobicContact CD1-CE2 4.49Å; L104-F143 HydrophobicContact CD2-CZ 4.31Å; L104-I145 HydrophobicContact CD1-CD1 3.57Å; L104-L153 HydrophobicContact CB-CD1 4.41Å; L104-L153 HydrophobicContact CD1-CD1 3.89Å
105P98.7Very high97.6Very high1 Ų143.3 Ų43.31%0.00623%0.229CC..EExtended strand (participates in β ladder)trans-76.7126.4169.428.5-32000110.6V85 F90 Y95 E98 L99 M103V85-P105 CarbonylContact O-C 3.58Å; V85-P105 WeakPolarHBondContact O-CA 3.5Å; F90-P105 HydrophobicContact CD1-CB 4.17Å; F90-P105 HydrophobicContact CD2-CB 4.34Å; F90-P105 HydrophobicContact CE1-CB 3.72Å; F90-P105 HydrophobicContact CE2-CB 3.93Å; F90-P105 HydrophobicContact CG-CB 4.46Å; F90-P105 HydrophobicContact CZ-CB 3.6Å; Y95-P105 HydrophobicContact CD1-CG 4.43Å; Y95-P105 HydrophobicContact CD2-CB 3.54Å; Y95-P105 HydrophobicContact CD2-CG 3.5Å; Y95-P105 HydrophobicContact CE1-CG 4.37Å; Y95-P105 HydrophobicContact CE2-CB 3.6Å; Y95-P105 HydrophobicContact CE2-CG 3.41Å; Y95-P105 VanDerWaalsContact CE2-CG 3.41Å; Y95-P105 HydrophobicContact CG-CB 4.4Å; Y95-P105 HydrophobicContact CG-CG 4.01Å; E98-P105 HydrophobicContact CB-CB 4.39Å; E98-P105 HydrophobicContact CB-CG 4Å; E98-P105 WeakPolarHBondContact OE2-CB 3.22Å; L99-P105 HydrophobicContact CD2-CG 4.09Å; L99-P105 HydrophobicContact CG-CG 3.88Å; M103-P105 WeakPolarHBondContact O-CD 3.38Å
106I98.8Very high97.6Very high0 Ų041 Ų410%022%0.221CC..EExtended strand (participates in β ladder)trans-122.2125.2179.8-56.8-178.4000110.1C84 V85 I86 A87 L104 Q108 I127 I134 F143C84-I106 VanDerWaalsContact SG-CD1 3.55Å; V85-I106 PolarHBondContact O-N 2.65Å; I86-I106 WeakPolarHBondContact CA-O 3.37Å; I86-I106 HydrophobicContact CG1-CB 4.27Å; A87-I106 PolarHBondContact N-O 3.3Å; L104-I106 HydrophobicContact CD1-CG1 4.26Å; L104-I106 HydrophobicContact CD2-CD1 4.02Å; L104-I106 HydrophobicContact CD2-CG1 4.34Å; L104-I106 HydrophobicContact CG-CD1 4.04Å; L104-I106 HydrophobicContact CG-CG1 3.81Å; I106-Q108 HydrophobicContact CG2-CG 4.09Å; I106-I127 HydrophobicContact CD1-CD1 4.06Å; I106-I127 HydrophobicContact CD1-CG1 4.49Å; I106-I127 HydrophobicContact CD1-CG2 3.72Å; I106-I134 HydrophobicContact CD1-CG1 4.41Å; I106-I134 HydrophobicContact CG2-CD1 4.12Å; I106-F143 HydrophobicContact CD1-CD1 4.09Å; I106-F143 HydrophobicContact CD1-CD2 4.28Å; I106-F143 HydrophobicContact CD1-CE1 3.94Å; I106-F143 HydrophobicContact CD1-CE2 4.16Å; I106-F143 HydrophobicContact CD1-CG 4.25Å; I106-F143 HydrophobicContact CD1-CZ 3.97Å; I106-F143 HydrophobicContact CG1-CD2 4.25Å; I106-F143 HydrophobicContact CG1-CE2 4.35Å; I106-F143 HydrophobicContact CG1-CG 4.48Å; I106-F143 HydrophobicContact CG2-CB 3.51Å; I106-F143 HydrophobicContact CG2-CD1 4.28Å; I106-F143 HydrophobicContact CG2-CD2 4.16Å; I106-F143 HydrophobicContact CG2-CG 3.76Å
107V98.7Very high97.5Very high76 Ų7640.2 Ų40.246%0.46122%0.222SC..EExtended strand (participates in β ladder)trans-87.2125.8173177.60000109.9A87 G88 F90A87-V107 CarbonylContact O-C 3.58Å; A87-V107 VanDerWaalsContact O-CA 3.32Å; A87-V107 WeakPolarHBondContact O-CA 3.4Å; G88-V107 WeakPolarHBondContact O-CG1 3.42Å; F90-V107 HydrophobicContact CD2-CG2 3.82Å; F90-V107 HydrophobicContact CE2-CG2 3.98Å
108Q98.8Very high97.5Very high10 Ų1043.3 Ų43.35%0.04725%0.25CS..  trans-136.2144.3174.8-76.4-64.3-26.300112.2I86 A87 G88 I106 V112 R113 I134 P142I86-Q108 HydrophobicContact CG2-CB 3.89Å; I86-Q108 HydrophobicContact CG2-CG 3.8Å; A87-Q108 PolarHBondContact O-N 2.77Å; G88-Q108 WeakPolarHBondContact CA-O 3.5Å; I106-Q108 HydrophobicContact CG2-CG 4.09Å; Q108-V112 HydrophobicContact CB-CB 4.18Å; Q108-V112 HydrophobicContact CB-CG1 4.11Å; Q108-V112 HydrophobicContact CG-CG1 3.99Å; Q108-R113 HydrophobicContact CB-CG 3.89Å; Q108-R113 WeakPolarHBondContact O-CD 3.47Å; Q108-R113 PolarHBondContact O-NE 2.96Å; Q108-I134 HydrophobicContact CG-CD1 3.74Å; Q108-P142 PolarHBondContact NE2-O 2.9Å
109P98.4Very high97.4Very high85 Ų8544.4 Ų44.455%0.55226%0.256SS*.  trans-57.7154.9171.7-22.733.7000112.5E111 V112 R113P109-E111 VanDerWaalsContact C-N 3.25Å; P109-E111 PolarHBondContact O-N 3.04Å; P109-V112 PolarHBondContact O-N 3.33Å; P109-R113 PolarHBondContact O-N 3.43Å; P109-R113 VanDerWaalsContact O-N 3.13Å
110L98.5Very high97.2Very high88 Ų8848.5 Ų48.546%0.46128%0.283SS..Hα-helixtrans-52.5-41.5-179.1179.661.8000113.1V112 R113 Q114L110-V112 VanDerWaalsContact C-N 3.33Å; L110-V112 PolarHBondContact O-N 2.99Å; L110-R113 PolarHBondContact O-N 3.43Å; L110-Q114 HydrophobicContact CD1-CG 4.05Å; L110-Q114 HydrophobicContact CG-CG 4.27Å; L110-Q114 WeakPolarHBondContact O-CB 3.38Å; L110-Q114 WeakPolarHBondContact O-CG 3.47Å; L110-Q114 PolarHBondContact O-N 2.89Å
111E98.4Very high96.9Very high120 Ų12045.3 Ų45.356%0.56128%0.277SS*.Hα-helixtrans-58.4-43.6179.1-173.6-168.4156.100112.1P109 K115P109-E111 VanDerWaalsContact C-N 3.25Å; P109-E111 PolarHBondContact O-N 3.04Å; E111-K115 WeakPolarHBondContact O-CG 3.34Å; E111-K115 PolarHBondContact O-N 2.83Å; E111-K115 VanDerWaalsContact OE1-CE 3.31Å; E111-K115 WeakPolarHBondContact OE1-CE 3.46Å; E111-K115 IonicContact OE1-NZ 3.58Å; E111-K115 PolarHBondContact OE1-NZ 3.21Å
112V98.5Very high96.6Very high16 Ų1648 Ų4810%0.09731%0.309CS..Hα-helixtrans-68.4-44.5179.3175.40000110.2Q108 P109 L110 Q114 K115 L116 F141Q108-V112 HydrophobicContact CB-CB 4.18Å; Q108-V112 HydrophobicContact CB-CG1 4.11Å; Q108-V112 HydrophobicContact CG-CG1 3.99Å; P109-V112 PolarHBondContact O-N 3.33Å; L110-V112 VanDerWaalsContact C-N 3.33Å; L110-V112 PolarHBondContact O-N 2.99Å; V112-Q114 VanDerWaalsContact C-N 3.33Å; V112-Q114 PolarHBondContact O-N 2.83Å; V112-K115 WeakPolarHBondContact O-CB 3.33Å; V112-K115 PolarHBondContact O-N 2.8Å; V112-L116 HydrophobicContact CG1-CD1 3.92Å; V112-L116 HydrophobicContact CG1-CG 4.35Å; V112-L116 WeakPolarHBondContact O-CG 3.32Å; V112-L116 PolarHBondContact O-N 3.23Å; V112-F141 HydrophobicContact CB-CD1 4.19Å; V112-F141 HydrophobicContact CB-CE1 4.49Å; V112-F141 HydrophobicContact CB-CG 4.46Å; V112-F141 HydrophobicContact CG1-CB 3.83Å; V112-F141 HydrophobicContact CG1-CD1 3.62Å; V112-F141 HydrophobicContact CG1-CD2 3.78Å; V112-F141 HydrophobicContact CG1-CE1 4.09Å; V112-F141 HydrophobicContact CG1-CE2 4.23Å; V112-F141 HydrophobicContact CG1-CG 3.43Å; V112-F141 VanDerWaalsContact CG1-CG 3.43Å; V112-F141 HydrophobicContact CG1-CZ 4.38Å; V112-F141 HydrophobicContact CG2-CD1 3.58Å; V112-F141 HydrophobicContact CG2-CE1 3.99Å; V112-F141 HydrophobicContact CG2-CG 4.23Å
113R98.4Very high96.6Very high3 Ų348.8 Ų48.81%0.01130%0.301CS..Hα-helixtrans-61.7-40.5177.7-67.3-175.4-72.7106.7-8.3112.2M1 I59 S60 D62 I86 A87 Q108 P109 L110 L116 A117M1-R113 HydrophobicContact SD-CB 4.23Å; I59-R113 HydrophobicContact CG2-CB 4.08Å; I59-R113 HydrophobicContact CG2-CG 4.4Å; S60-R113 WeakPolarHBondContact O-CD 3.31Å; S60-R113 PolarHBondContact O-NH1 2.79Å; D62-R113 IonicContact OD1-CZ 2.69Å; D62-R113 IonicContact OD1-NH2 3.7Å; D62-R113 PolarHBondContact OD1-NH2 2.97Å; I86-R113 HydrophobicContact CG2-CG 4.12Å; A87-R113 VanDerWaalsContact C-CD 3.44Å; Q108-R113 HydrophobicContact CB-CG 3.89Å; Q108-R113 WeakPolarHBondContact O-CD 3.47Å; Q108-R113 PolarHBondContact O-NE 2.96Å; P109-R113 PolarHBondContact O-N 3.43Å; P109-R113 VanDerWaalsContact O-N 3.13Å; L110-R113 PolarHBondContact O-N 3.43Å; R113-L116 PolarHBondContact O-N 2.98Å; R113-A117 WeakPolarHBondContact O-CB 3.47Å; R113-A117 PolarHBondContact O-N 3.34Å
114Q98.3Very high96.5Very high98 Ų9856.7 Ų56.746%0.45834%0.338SS..Hα-helixtrans-62.3-44.1174.2-78.5173.7-17.900112.1M1 L110 V112 L116 A117 A118M1-Q114 HydrophobicContact CE-CG 3.88Å; L110-Q114 HydrophobicContact CD1-CG 4.05Å; L110-Q114 HydrophobicContact CG-CG 4.27Å; L110-Q114 WeakPolarHBondContact O-CB 3.38Å; L110-Q114 WeakPolarHBondContact O-CG 3.47Å; L110-Q114 PolarHBondContact O-N 2.89Å; V112-Q114 VanDerWaalsContact C-N 3.33Å; V112-Q114 PolarHBondContact O-N 2.83Å; Q114-L116 PolarHBondContact O-N 3.21Å; Q114-A117 PolarHBondContact O-N 2.94Å; Q114-A118 WeakPolarHBondContact O-CB 3.49Å; Q114-A118 PolarHBondContact O-N 3.23Å
115K98.2Very high96.4Very high85 Ų8557.6 Ų57.637%0.3734%0.342SS..Hα-helixtrans-59.8-45.8175.6-75.8175.2-173.71700111.8E111 V112 A138 F141E111-K115 WeakPolarHBondContact O-CG 3.34Å; E111-K115 PolarHBondContact O-N 2.83Å; E111-K115 VanDerWaalsContact OE1-CE 3.31Å; E111-K115 WeakPolarHBondContact OE1-CE 3.46Å; E111-K115 IonicContact OE1-NZ 3.58Å; E111-K115 PolarHBondContact OE1-NZ 3.21Å; V112-K115 WeakPolarHBondContact O-CB 3.33Å; V112-K115 PolarHBondContact O-N 2.8Å; K115-A138 HydrophobicContact CB-CB 4.17Å; K115-F141 HydrophobicContact CB-CZ 4.46Å; K115-F141 HydrophobicContact CD-CE1 4.23Å; K115-F141 HydrophobicContact CD-CZ 4.04Å
116L98Very high96.4Very high4 Ų461 Ų612%0.02136%0.363CS..Hα-helixtrans-69.4-40.5179.7-65.3172.9000112.2I59 I86 V112 R113 Q114 A118 L119 I125 I134 S136 F141I59-L116 HydrophobicContact CD1-CB 3.58Å; I86-L116 HydrophobicContact CD1-CD1 3.99Å; V112-L116 HydrophobicContact CG1-CD1 3.92Å; V112-L116 HydrophobicContact CG1-CG 4.35Å; V112-L116 WeakPolarHBondContact O-CG 3.32Å; V112-L116 PolarHBondContact O-N 3.23Å; R113-L116 PolarHBondContact O-N 2.98Å; Q114-L116 PolarHBondContact O-N 3.21Å; L116-A118 VanDerWaalsContact C-N 3.28Å; L116-A118 PolarHBondContact O-N 2.97Å; L116-L119 HydrophobicContact CD2-CD1 4.27Å; L116-L119 WeakPolarHBondContact O-CB 3.35Å; L116-L119 WeakPolarHBondContact O-CG 3.36Å; L116-L119 PolarHBondContact O-N 3.25Å; L116-I125 HydrophobicContact CB-CD1 4.47Å; L116-I125 HydrophobicContact CD2-CD1 4.29Å; L116-I134 HydrophobicContact CD1-CD1 4.19Å; L116-I134 HydrophobicContact CD1-CG2 4.11Å; L116-I134 HydrophobicContact CD2-CG2 4.14Å; L116-S136 WeakPolarHBondContact CD2-OG 3.47Å; L116-F141 HydrophobicContact CD2-CD2 4.19Å; L116-F141 HydrophobicContact CD2-CE2 3.92Å; L116-F141 HydrophobicContact CG-CE2 4.34Å
117A96.2Very high96.4Very high46 Ų4662.9 Ų62.938%0.3837%0.373SS..Hα-helixtrans-72.7-20.3179.100000113.5M1 I59 R113 Q114 L119M1-A117 HydrophobicContact CG-CB 4.13Å; M1-A117 HydrophobicContact SD-CB 3.61Å; I59-A117 HydrophobicContact CD1-CB 4.38Å; I59-A117 HydrophobicContact CG2-CB 4.21Å; R113-A117 WeakPolarHBondContact O-CB 3.47Å; R113-A117 PolarHBondContact O-N 3.34Å; Q114-A117 PolarHBondContact O-N 2.94Å; A117-L119 VanDerWaalsContact C-N 3.32Å
118A96.5Very high96.4Very high82 Ų8260.4 Ų60.468%0.67836%0.357SS*.THydrogen-bonded Turntrans-84.2-4.9175.800000113.4Q114 L116Q114-A118 WeakPolarHBondContact O-CB 3.49Å; Q114-A118 PolarHBondContact O-N 3.23Å; L116-A118 VanDerWaalsContact C-N 3.28Å; L116-A118 PolarHBondContact O-N 2.97Å
119L96.3Very high96.4Very high24 Ų2461 Ų6113%0.12636%0.36CS..SBendtrans-63.4142.5176-65177000110.5L116 A117 E123 I125 A138L116-L119 HydrophobicContact CD2-CD1 4.27Å; L116-L119 WeakPolarHBondContact O-CB 3.35Å; L116-L119 WeakPolarHBondContact O-CG 3.36Å; L116-L119 PolarHBondContact O-N 3.25Å; A117-L119 VanDerWaalsContact C-N 3.32Å; L119-E123 HydrophobicContact CB-CB 4.33Å; L119-E123 WeakPolarHBondContact CD2-OE1 3.17Å; L119-I125 HydrophobicContact CD1-CD1 4.01Å; L119-I125 HydrophobicContact CD1-CG1 3.88Å; L119-A138 HydrophobicContact CD2-CB 3.81Å
120P93.2Very high96.3Very high91 Ų9160.7 Ų60.759%0.59136%0.358SS*.PPolyproline II helixtrans-56.3146.7173.4-22.833.5000111.8G122 E123P120-G122 PolarHBondContact O-N 3.49Å; P120-E123 WeakPolarHBondContact CD-OE2 3.46Å; P120-E123 WeakPolarHBondContact O-CB 3.23Å; P120-E123 PolarHBondContact O-N 3.35Å; P120-E123 VanDerWaalsContact O-N 3.14Å
121A88Confident96.3Very high44 Ų4462.1 Ų62.136%0.36437%0.367SS..THydrogen-bonded Turntrans-58.3137.8173.300000110.7E51 Y52 E123E51-A121 HydrophobicContact CB-CB 3.72Å; E51-A121 HydrophobicContact CG-CB 3.68Å; Y52-A121 HydrophobicContact CD1-CB 4.36Å; Y52-A121 HydrophobicContact CE1-CB 3.71Å; A121-E123 VanDerWaalsContact C-N 3.35Å
122G87.3Confident96.4Very high74 Ų7458.5 Ų58.576%0.76335%0.35SS*.THydrogen-bonded Turntrans86.4-5.1-175.300000115.1P120P120-G122 PolarHBondContact O-N 3.49Å
123E92.9Very high96.4Very high63 Ų6358.8 Ų58.829%0.29435%0.351SS..  trans-70.3131.7169.9-170.2175.1140.900111.2L119 P120 A121 S137L119-E123 HydrophobicContact CB-CB 4.33Å; L119-E123 WeakPolarHBondContact CD2-OE1 3.17Å; P120-E123 WeakPolarHBondContact CD-OE2 3.46Å; P120-E123 WeakPolarHBondContact O-CB 3.23Å; P120-E123 PolarHBondContact O-N 3.35Å; P120-E123 VanDerWaalsContact O-N 3.14Å; A121-E123 VanDerWaalsContact C-N 3.35Å; E123-S137 WeakPolarHBondContact OE1-CA 3.48Å; E123-S137 WeakPolarHBondContact OE1-CB 3.44Å; E123-S137 PolarHBondContact OE1-N 3.04Å; E123-S137 PolarHBondContact OE1-OG 2.88Å; E123-S137 PolarHBondContact OE2-OG 3.38Å; E123-S137 VanDerWaalsContact OE2-OG 3.07Å
124E95.3Very high96.4Very high166 Ų16658.7 Ų58.778%0.77635%0.351SS*.  trans-78.7128.1179.4-66.6-174.5165.900111.8
125I97.8Very high96.4Very high33 Ų3357.3 Ų57.317%0.16934%0.344CS..  trans-107.6120.7167.8-58.5170.8000107.1I57 I59 L116 L119 I127 I134I57-I125 HydrophobicContact CD1-CB 3.85Å; I57-I125 HydrophobicContact CD1-CG2 3.95Å; I57-I125 WeakPolarHBondContact CD1-O 3.31Å; I59-I125 HydrophobicContact CD1-CD1 4.23Å; L116-I125 HydrophobicContact CB-CD1 4.47Å; L116-I125 HydrophobicContact CD2-CD1 4.29Å; L119-I125 HydrophobicContact CD1-CD1 4.01Å; L119-I125 HydrophobicContact CD1-CG1 3.88Å; I125-I127 HydrophobicContact CG2-CD1 4.15Å; I125-I134 HydrophobicContact CG2-CG2 3.57Å
126T98.2Very high96.4Very high74 Ų7454.4 Ų54.445%0.45433%0.334SS..EExtended strand (participates in β ladder)trans-99.3127.4175.8-56.10000110.5K135T126-K135 PolarHBondContact N-O 3.36Å; T126-K135 PolarHBondContact O-N 3.21Å
127I98.5Very high96.3Very high38 Ų3858.7 Ų58.720%0.19536%0.364CS..EExtended strand (participates in β ladder)trans-96.7105.1169.3-49.1-57.7000108.8I57 C84 I86 L104 I106 I125 L129 I134 F143I57-I127 HydrophobicContact CD1-CD1 4.21Å; I57-I127 HydrophobicContact CD1-CG1 3.97Å; C84-I127 HydrophobicContact CB-CG1 4.36Å; I86-I127 HydrophobicContact CD1-CD1 4.32Å; L104-I127 HydrophobicContact CD2-CG2 3.51Å; I106-I127 HydrophobicContact CD1-CD1 4.06Å; I106-I127 HydrophobicContact CD1-CG1 4.49Å; I106-I127 HydrophobicContact CD1-CG2 3.72Å; I125-I127 HydrophobicContact CG2-CD1 4.15Å; I127-L129 PolarHBondContact O-N 3.36Å; I127-I134 HydrophobicContact CD1-CB 4.29Å; I127-I134 HydrophobicContact CD1-CG1 3.97Å; I127-I134 HydrophobicContact CD1-CG2 3.9Å; I127-F143 HydrophobicContact CG2-CE1 3.89Å; I127-F143 HydrophobicContact CG2-CZ 3.85Å
128D98.4Very high96.4Very high25 Ų2558.3 Ų58.313%0.13436%0.361CS..EExtended strand (participates in β ladder)trans-88.887.6173.8-176.7-18.9000108.5P130 N131 Q132 V133 K135D128-P130 WeakPolarHBondContact OD1-CD 3.27Å; D128-N131 VanDerWaalsContact CG-ND2 3.28Å; D128-N131 CarbonylContact O-C 3.6Å; D128-N131 PolarHBondContact O-N 2.87Å; D128-N131 WeakPolarHBondContact OD1-CB 3.36Å; D128-N131 PolarHBondContact OD1-N 2.81Å; D128-N131 VanDerWaalsContact OD1-N 3.08Å; D128-N131 PolarHBondContact OD1-ND2 3.17Å; D128-N131 PolarHBondContact OD2-ND2 2.97Å; D128-Q132 VanDerWaalsContact O-CA 3.28Å; D128-Q132 WeakPolarHBondContact O-CA 3.35Å; D128-Q132 PolarHBondContact O-N 2.84Å; D128-V133 HydrophobicContact CB-CG1 3.74Å; D128-V133 WeakPolarHBondContact CB-O 3.44Å; D128-V133 PolarHBondContact N-O 3.29Å; D128-V133 PolarHBondContact O-N 2.84Å; D128-K135 WeakPolarHBondContact OD2-CE 3.47Å; D128-K135 IonicContact OD2-NZ 2.96Å; D128-K135 PolarHBondContact OD2-NZ 2.73Å
129L98.4Very high96.4Very high21 Ų2155.7 Ų55.711%0.1134%0.342CS..THydrogen-bonded Turntrans-63.6-42.8-178.3177.661.2000113.5L104 I127 N131 Q132 F143 I145 K150 L153 V154L104-L129 HydrophobicContact CD1-CD1 4.11Å; L104-L129 HydrophobicContact CD2-CB 4.4Å; L104-L129 HydrophobicContact CD2-CD1 4Å; L104-L129 HydrophobicContact CD2-CD2 4.45Å; I127-L129 PolarHBondContact O-N 3.36Å; L129-N131 VanDerWaalsContact C-N 3.3Å; L129-N131 PolarHBondContact O-N 3.32Å; L129-Q132 WeakPolarHBondContact O-CG 3.29Å; L129-Q132 PolarHBondContact O-N 2.81Å; L129-Q132 VanDerWaalsContact O-N 3.1Å; L129-F143 HydrophobicContact CD1-CE2 4Å; L129-F143 HydrophobicContact CD1-CZ 4.09Å; L129-I145 HydrophobicContact CD1-CD1 4.38Å; L129-I145 HydrophobicContact CD1-CG2 4.08Å; L129-K150 HydrophobicContact CD1-CG 4.12Å; L129-K150 HydrophobicContact CG-CG 4.18Å; L129-L153 HydrophobicContact CD2-CB 3.53Å; L129-L153 HydrophobicContact CD2-CD1 4.17Å; L129-V154 HydrophobicContact CB-CG2 4.48Å; L129-V154 HydrophobicContact CD2-CG2 3.73Å; L129-V154 HydrophobicContact CG-CG2 3.84Å
130P98.1Very high96.5Very high79 Ų7962.1 Ų62.151%0.51337%0.369SS..THydrogen-bonded Turntrans-56.7-41.3176.3-2836.5000113.5D128 V154D128-P130 WeakPolarHBondContact OD1-CD 3.27Å; P130-V154 HydrophobicContact CG-CG2 4.2Å
131N98.4Very high96.8Very high119 Ų11958.8 Ų58.864%0.63635%0.345SS*.THydrogen-bonded Turntrans-94.53.6177.7-58.8-68.1000113.7D128 L129 V133D128-N131 VanDerWaalsContact CG-ND2 3.28Å; D128-N131 CarbonylContact O-C 3.6Å; D128-N131 PolarHBondContact O-N 2.87Å; D128-N131 WeakPolarHBondContact OD1-CB 3.36Å; D128-N131 PolarHBondContact OD1-N 2.81Å; D128-N131 VanDerWaalsContact OD1-N 3.08Å; D128-N131 PolarHBondContact OD1-ND2 3.17Å; D128-N131 PolarHBondContact OD2-ND2 2.97Å; L129-N131 VanDerWaalsContact C-N 3.3Å; L129-N131 PolarHBondContact O-N 3.32Å; N131-V133 HydrophobicContact CB-CG1 4.19Å; N131-V133 PolarHBondContact O-N 2.92Å
132Q98.6Very high97.3Very high44 Ų4461.6 Ų61.621%0.20636%0.359CS..THydrogen-bonded Turntrans47.251.6-179.8-60.8169.6-146.200114.3D128 L129 P142 F143 I145 K150D128-Q132 VanDerWaalsContact O-CA 3.28Å; D128-Q132 WeakPolarHBondContact O-CA 3.35Å; D128-Q132 PolarHBondContact O-N 2.84Å; L129-Q132 WeakPolarHBondContact O-CG 3.29Å; L129-Q132 PolarHBondContact O-N 2.81Å; L129-Q132 VanDerWaalsContact O-N 3.1Å; Q132-P142 WeakPolarHBondContact O-CA 3.46Å; Q132-F143 HydrophobicContact CB-CD2 4.35Å; Q132-F143 HydrophobicContact CB-CE1 4.45Å; Q132-F143 HydrophobicContact CB-CE2 4.22Å; Q132-F143 HydrophobicContact CB-CZ 4.29Å; Q132-F143 VanDerWaalsContact CB-O 3.29Å; Q132-F143 WeakPolarHBondContact CB-O 3.4Å; Q132-F143 HydrophobicContact CG-CE2 4.37Å; Q132-F143 PolarHBondContact NE2-O 3.13Å; Q132-F143 WeakPolarHBondContact O-CD1 3.29Å; Q132-F143 PolarHBondContact O-N 3.42Å; Q132-I145 HydrophobicContact CG-CG2 4.08Å; Q132-K150 HydrophobicContact CG-CD 4.08Å
133V98.8Very high97.8Very high22 Ų2258.5 Ų58.513%0.13333%0.325CS..EExtended strand (participates in β ladder)trans-136.2134.7-179.264.40000112.5D128 N131 K135 K140 F141D128-V133 HydrophobicContact CB-CG1 3.74Å; D128-V133 WeakPolarHBondContact CB-O 3.44Å; D128-V133 PolarHBondContact N-O 3.29Å; D128-V133 PolarHBondContact O-N 2.84Å; N131-V133 HydrophobicContact CB-CG1 4.19Å; N131-V133 PolarHBondContact O-N 2.92Å; V133-K135 HydrophobicContact CG1-CD 4.5Å; V133-K135 HydrophobicContact CG1-CG 4.22Å; V133-K135 HydrophobicContact CG2-CG 4.42Å; V133-K140 HydrophobicContact CG2-CB 3.93Å; V133-F141 WeakPolarHBondContact CA-O 3.45Å
134I98.7Very high98.1Very high0 Ų063.8 Ų63.80%035%0.35CS..EExtended strand (participates in β ladder)trans-84.8127.3167.8-49.6175.7000107.8I86 I106 Q108 L116 I125 I127 K140 F141 F143I86-I134 HydrophobicContact CD1-CD1 4.03Å; I106-I134 HydrophobicContact CD1-CG1 4.41Å; I106-I134 HydrophobicContact CG2-CD1 4.12Å; Q108-I134 HydrophobicContact CG-CD1 3.74Å; L116-I134 HydrophobicContact CD1-CD1 4.19Å; L116-I134 HydrophobicContact CD1-CG2 4.11Å; L116-I134 HydrophobicContact CD2-CG2 4.14Å; I125-I134 HydrophobicContact CG2-CG2 3.57Å; I127-I134 HydrophobicContact CD1-CB 4.29Å; I127-I134 HydrophobicContact CD1-CG1 3.97Å; I127-I134 HydrophobicContact CD1-CG2 3.9Å; I134-K140 CarbonylContact O-C 3.37Å; I134-K140 VanDerWaalsContact O-CA 3.29Å; I134-K140 WeakPolarHBondContact O-CA 3.5Å; I134-F141 HydrophobicContact CB-CB 4.26Å; I134-F141 HydrophobicContact CB-CD2 4.43Å; I134-F141 PolarHBondContact N-O 2.89Å; I134-F141 PolarHBondContact O-N 3.35Å; I134-F143 HydrophobicContact CG1-CD1 3.92Å; I134-F143 HydrophobicContact CG1-CE1 4.32Å
135K98.6Very high98.2Very high70 Ų7056.8 Ų56.830%0.30432%0.318SS..EExtended strand (participates in β ladder)trans-118.6129.3178.7-59.2171.9-176.3163.20109.8T126 D128 V133 K140T126-K135 PolarHBondContact N-O 3.36Å; T126-K135 PolarHBondContact O-N 3.21Å; D128-K135 WeakPolarHBondContact OD2-CE 3.47Å; D128-K135 IonicContact OD2-NZ 2.96Å; D128-K135 PolarHBondContact OD2-NZ 2.73Å; V133-K135 HydrophobicContact CG1-CD 4.5Å; V133-K135 HydrophobicContact CG1-CG 4.22Å; V133-K135 HydrophobicContact CG2-CG 4.42Å; K135-K140 HydrophobicContact CG-CG 4.38Å
136S97.6Very high98.2Very high23 Ų2359.6 Ų59.616%0.16133%0.333CS..EExtended strand (participates in β ladder)trans-153.6178175.661.80000110.1L116 A138 G139L116-S136 WeakPolarHBondContact CD2-OG 3.47Å; S136-A138 PolarHBondContact O-N 3.48Å; S136-A138 PolarHBondContact OG-N 3.49Å; S136-G139 PolarHBondContact N-O 3.19Å; S136-G139 PolarHBondContact O-N 2.64Å; S136-G139 PolarHBondContact OG-O 2.85Å
137S97.3Very high98.2Very high94 Ų9458.3 Ų58.366%0.65733%0.334SS*.THydrogen-bonded Turntrans-65.7-25.517278.20000112.6E123 G139E123-S137 WeakPolarHBondContact OE1-CA 3.48Å; E123-S137 WeakPolarHBondContact OE1-CB 3.44Å; E123-S137 PolarHBondContact OE1-N 3.04Å; E123-S137 PolarHBondContact OE1-OG 2.88Å; E123-S137 PolarHBondContact OE2-OG 3.38Å; E123-S137 VanDerWaalsContact OE2-OG 3.07Å; S137-G139 PolarHBondContact O-N 2.72Å
138A97Very high98Very high39 Ų3960.1 Ų60.132%0.32234%0.342SS..THydrogen-bonded Turntrans-71.5-15.7175.900000113.8K115 L119 S136 F141K115-A138 HydrophobicContact CB-CB 4.17Å; L119-A138 HydrophobicContact CD2-CB 3.81Å; S136-A138 PolarHBondContact O-N 3.48Å; S136-A138 PolarHBondContact OG-N 3.49Å; A138-F141 HydrophobicContact CB-CE2 4.49Å; A138-F141 HydrophobicContact CB-CZ 4.47Å
139G97.8Very high97.9Very high26 Ų2661.1 Ų61.127%0.26834%0.343SS..EExtended strand (participates in β ladder)trans140.7-165.3175.300000114.8S136 S137S136-G139 PolarHBondContact N-O 3.19Å; S136-G139 PolarHBondContact O-N 2.64Å; S136-G139 PolarHBondContact OG-O 2.85Å; S137-G139 PolarHBondContact O-N 2.72Å
140K98.6Very high97.9Very high160 Ų16062.8 Ų62.870%0.69635%0.35SS*.EExtended strand (participates in β ladder)trans-117.5123.2176.6-65.5-175.9-177.6175.90109.5V133 I134 K135V133-K140 HydrophobicContact CG2-CB 3.93Å; I134-K140 CarbonylContact O-C 3.37Å; I134-K140 VanDerWaalsContact O-CA 3.29Å; I134-K140 WeakPolarHBondContact O-CA 3.5Å; K135-K140 HydrophobicContact CG-CG 4.38Å
141F98.6Very high97.8Very high21 Ų2162.4 Ų62.49%0.09234%0.338CS..EExtended strand (participates in β ladder)trans-123.5113.8-175.3-50-76000109.7V112 K115 L116 V133 I134 A138V112-F141 HydrophobicContact CB-CD1 4.19Å; V112-F141 HydrophobicContact CB-CE1 4.49Å; V112-F141 HydrophobicContact CB-CG 4.46Å; V112-F141 HydrophobicContact CG1-CB 3.83Å; V112-F141 HydrophobicContact CG1-CD1 3.62Å; V112-F141 HydrophobicContact CG1-CD2 3.78Å; V112-F141 HydrophobicContact CG1-CE1 4.09Å; V112-F141 HydrophobicContact CG1-CE2 4.23Å; V112-F141 HydrophobicContact CG1-CG 3.43Å; V112-F141 VanDerWaalsContact CG1-CG 3.43Å; V112-F141 HydrophobicContact CG1-CZ 4.38Å; V112-F141 HydrophobicContact CG2-CD1 3.58Å; V112-F141 HydrophobicContact CG2-CE1 3.99Å; V112-F141 HydrophobicContact CG2-CG 4.23Å; K115-F141 HydrophobicContact CB-CZ 4.46Å; K115-F141 HydrophobicContact CD-CE1 4.23Å; K115-F141 HydrophobicContact CD-CZ 4.04Å; L116-F141 HydrophobicContact CD2-CD2 4.19Å; L116-F141 HydrophobicContact CD2-CE2 3.92Å; L116-F141 HydrophobicContact CG-CE2 4.34Å; V133-F141 WeakPolarHBondContact CA-O 3.45Å; I134-F141 HydrophobicContact CB-CB 4.26Å; I134-F141 HydrophobicContact CB-CD2 4.43Å; I134-F141 PolarHBondContact N-O 2.89Å; I134-F141 PolarHBondContact O-N 3.35Å; A138-F141 HydrophobicContact CB-CE2 4.49Å; A138-F141 HydrophobicContact CB-CZ 4.47Å
142P98.6Very high97.6Very high102 Ų10257.9 Ų57.966%0.66231%0.313SS*.EExtended strand (participates in β ladder)trans-68151.9176.430.2-34.3000110.4Q108 Q132Q108-P142 PolarHBondContact NE2-O 2.9Å; Q132-P142 WeakPolarHBondContact O-CA 3.46Å
143F98.6Very high97.5Very high10 Ų1057.4 Ų57.44%0.04431%0.312CS..  trans-137.3166.4170.365.1-90.9000111.5L104 I106 I127 L129 Q132 I134 I145L104-F143 HydrophobicContact CD1-CE2 4.49Å; L104-F143 HydrophobicContact CD2-CZ 4.31Å; I106-F143 HydrophobicContact CD1-CD1 4.09Å; I106-F143 HydrophobicContact CD1-CD2 4.28Å; I106-F143 HydrophobicContact CD1-CE1 3.94Å; I106-F143 HydrophobicContact CD1-CE2 4.16Å; I106-F143 HydrophobicContact CD1-CG 4.25Å; I106-F143 HydrophobicContact CD1-CZ 3.97Å; I106-F143 HydrophobicContact CG1-CD2 4.25Å; I106-F143 HydrophobicContact CG1-CE2 4.35Å; I106-F143 HydrophobicContact CG1-CG 4.48Å; I106-F143 HydrophobicContact CG2-CB 3.51Å; I106-F143 HydrophobicContact CG2-CD1 4.28Å; I106-F143 HydrophobicContact CG2-CD2 4.16Å; I106-F143 HydrophobicContact CG2-CG 3.76Å; I127-F143 HydrophobicContact CG2-CE1 3.89Å; I127-F143 HydrophobicContact CG2-CZ 3.85Å; L129-F143 HydrophobicContact CD1-CE2 4Å; L129-F143 HydrophobicContact CD1-CZ 4.09Å; Q132-F143 HydrophobicContact CB-CD2 4.35Å; Q132-F143 HydrophobicContact CB-CE1 4.45Å; Q132-F143 HydrophobicContact CB-CE2 4.22Å; Q132-F143 HydrophobicContact CB-CZ 4.29Å; Q132-F143 VanDerWaalsContact CB-O 3.29Å; Q132-F143 WeakPolarHBondContact CB-O 3.4Å; Q132-F143 HydrophobicContact CG-CE2 4.37Å; Q132-F143 PolarHBondContact NE2-O 3.13Å; Q132-F143 WeakPolarHBondContact O-CD1 3.29Å; Q132-F143 PolarHBondContact O-N 3.42Å; I134-F143 HydrophobicContact CG1-CD1 3.92Å; I134-F143 HydrophobicContact CG1-CE1 4.32Å; F143-I145 HydrophobicContact CE2-CG2 4.25Å
144E98Very high97.4Very high173 Ų17359.9 Ų59.981%0.80833%0.326SS*.  trans-113.9145.6177.7-65.7-173.9173.100110.6
145I98.1Very high97.3Very high20 Ų2064.6 Ų64.610%0.10335%0.351CS..  trans-152147.1172.1-177.5163.1000107.3L99 L104 L129 Q132 F143 W149 K150 L153L99-I145 HydrophobicContact CD2-CD1 3.88Å; L104-I145 HydrophobicContact CD1-CD1 3.57Å; L129-I145 HydrophobicContact CD1-CD1 4.38Å; L129-I145 HydrophobicContact CD1-CG2 4.08Å; Q132-I145 HydrophobicContact CG-CG2 4.08Å; F143-I145 HydrophobicContact CE2-CG2 4.25Å; I145-W149 HydrophobicContact CD1-CB 4.15Å; I145-W149 HydrophobicContact CG1-CB 4.08Å; I145-K150 HydrophobicContact CG2-CB 3.92Å; I145-K150 HydrophobicContact CG2-CD 4.36Å; I145-K150 HydrophobicContact CG2-CG 4.4Å; I145-L153 HydrophobicContact CD1-CD1 3.94Å
146D97.6Very high97Very high92 Ų9264.5 Ų64.549%0.49237%0.37SS..  trans-56.1142.4173176-95.1000111.5E148 W149 K150D146-E148 VanDerWaalsContact C-N 3.32Å; D146-E148 PolarHBondContact O-N 3.36Å; D146-E148 WeakPolarHBondContact OD1-CA 3.31Å; D146-E148 WeakPolarHBondContact OD1-CB 3.42Å; D146-E148 PolarHBondContact OD1-N 2.91Å; D146-W149 HydrophobicContact CB-CB 4.29Å; D146-W149 HydrophobicContact CB-CG 4.46Å; D146-W149 PolarHBondContact O-N 3.26Å; D146-W149 PolarHBondContact OD1-N 3.21Å; D146-K150 WeakPolarHBondContact O-CB 3.39Å; D146-K150 PolarHBondContact O-N 3.29Å
147G97.3Very high96.9Very high46 Ų4664.9 Ų64.947%0.47437%0.371SS..Hα-helixtrans-63.2-35.8-174.200000113.6R151G147-R151 WeakPolarHBondContact O-CB 3.28Å; G147-R151 PolarHBondContact O-N 3.06Å
148E94.6Very high96.6Very high77 Ų7764.6 Ų64.636%0.3636%0.362SS..Hα-helixtrans-75.1-43179.1179.756.5-160.300110.6D146 K150 R151 K152D146-E148 VanDerWaalsContact C-N 3.32Å; D146-E148 PolarHBondContact O-N 3.36Å; D146-E148 WeakPolarHBondContact OD1-CA 3.31Å; D146-E148 WeakPolarHBondContact OD1-CB 3.42Å; D146-E148 PolarHBondContact OD1-N 2.91Å; E148-K150 VanDerWaalsContact C-N 3.33Å; E148-K150 PolarHBondContact O-N 3.29Å; E148-R151 WeakPolarHBondContact O-CB 3.37Å; E148-R151 PolarHBondContact O-N 2.9Å; E148-R151 VanDerWaalsContact O-N 3.15Å; E148-R151 IonicContact OE1-CZ 3.13Å; E148-R151 IonicContact OE1-NE 2.68Å; E148-R151 PolarHBondContact OE1-NE 2.9Å; E148-R151 IonicContact OE1-NH2 2.87Å; E148-R151 PolarHBondContact OE1-NH2 3.36Å; E148-R151 IonicContact OE2-CZ 3.88Å; E148-R151 IonicContact OE2-NE 2.71Å; E148-R151 PolarHBondContact OE2-NE 3.44Å; E148-R151 IonicContact OE2-NH2 3.8Å; E148-K152 WeakPolarHBondContact O-CG 3.35Å; E148-K152 PolarHBondContact O-N 3.15Å; E148-K152 WeakPolarHBondContact OE1-CE 3.43Å
149W96.6Very high96.3Very high45 Ų4567 Ų6717%0.1737%0.369CS..Hα-helixtrans-61.1-40.9173.4-76.1123.8000112.7L99 K100 I145 D146 R151 K152 L153L99-W149 HydrophobicContact CB-CD2 3.95Å; L99-W149 HydrophobicContact CB-CE3 3.76Å; L99-W149 HydrophobicContact CB-CH2 4.34Å; L99-W149 HydrophobicContact CB-CZ2 4.47Å; L99-W149 HydrophobicContact CB-CZ3 3.97Å; L99-W149 HydrophobicContact CD1-CB 4.25Å; L99-W149 HydrophobicContact CD1-CD2 3.84Å; L99-W149 HydrophobicContact CD1-CE3 4.48Å; L99-W149 HydrophobicContact CD1-CG 3.69Å; L99-W149 HydrophobicContact CD2-CB 4.27Å; L99-W149 HydrophobicContact CD2-CG 4.44Å; L99-W149 HydrophobicContact CG-CD2 4.36Å; L99-W149 HydrophobicContact CG-CG 4.47Å; K100-W149 HydrophobicContact CG-CH2 3.66Å; K100-W149 HydrophobicContact CG-CZ2 4.47Å; K100-W149 HydrophobicContact CG-CZ3 4.37Å; I145-W149 HydrophobicContact CD1-CB 4.15Å; I145-W149 HydrophobicContact CG1-CB 4.08Å; D146-W149 HydrophobicContact CB-CB 4.29Å; D146-W149 HydrophobicContact CB-CG 4.46Å; D146-W149 PolarHBondContact O-N 3.26Å; D146-W149 PolarHBondContact OD1-N 3.21Å; W149-R151 PolarHBondContact O-N 3.2Å; W149-K152 HydrophobicContact CE3-CD 3.85Å; W149-K152 HydrophobicContact CZ3-CD 3.82Å; W149-K152 PolarHBondContact O-N 3.5Å; W149-L153 WeakPolarHBondContact O-CG 3.46Å; W149-L153 PolarHBondContact O-N 3.35Å
150K97.9Very high96Very high56 Ų5671.3 Ų71.324%0.24339%0.385CS..Hα-helixtrans-57.5-49.1171.4-178.5174.766.6-179.60111.4L129 Q132 I145 D146 E148 K152 L153 V154L129-K150 HydrophobicContact CD1-CG 4.12Å; L129-K150 HydrophobicContact CG-CG 4.18Å; Q132-K150 HydrophobicContact CG-CD 4.08Å; I145-K150 HydrophobicContact CG2-CB 3.92Å; I145-K150 HydrophobicContact CG2-CD 4.36Å; I145-K150 HydrophobicContact CG2-CG 4.4Å; D146-K150 WeakPolarHBondContact O-CB 3.39Å; D146-K150 PolarHBondContact O-N 3.29Å; E148-K150 VanDerWaalsContact C-N 3.33Å; E148-K150 PolarHBondContact O-N 3.29Å; K150-K152 VanDerWaalsContact C-N 3.33Å; K150-K152 PolarHBondContact O-N 2.92Å; K150-L153 PolarHBondContact O-N 2.99Å; K150-V154 HydrophobicContact CG-CG2 4.15Å; K150-V154 WeakPolarHBondContact O-CB 3.42Å; K150-V154 VanDerWaalsContact O-CG2 3.23Å; K150-V154 WeakPolarHBondContact O-CG2 3.23Å; K150-V154 PolarHBondContact O-N 2.96Å
151R95.6Very high95.7Very high72 Ų7264.5 Ų64.527%0.27236%0.36SS..Hα-helixtrans-57.1-47.6179-173.7-172.576.488.70.4110.9G147 E148 W149 V154 L155G147-R151 WeakPolarHBondContact O-CB 3.28Å; G147-R151 PolarHBondContact O-N 3.06Å; E148-R151 WeakPolarHBondContact O-CB 3.37Å; E148-R151 PolarHBondContact O-N 2.9Å; E148-R151 VanDerWaalsContact O-N 3.15Å; E148-R151 IonicContact OE1-CZ 3.13Å; E148-R151 IonicContact OE1-NE 2.68Å; E148-R151 PolarHBondContact OE1-NE 2.9Å; E148-R151 IonicContact OE1-NH2 2.87Å; E148-R151 PolarHBondContact OE1-NH2 3.36Å; E148-R151 IonicContact OE2-CZ 3.88Å; E148-R151 IonicContact OE2-NE 2.71Å; E148-R151 PolarHBondContact OE2-NE 3.44Å; E148-R151 IonicContact OE2-NH2 3.8Å; W149-R151 PolarHBondContact O-N 3.2Å; R151-V154 PolarHBondContact O-N 3.4Å; R151-L155 HydrophobicContact CG-CD1 3.86Å; R151-L155 WeakPolarHBondContact O-CB 3.4Å; R151-L155 WeakPolarHBondContact O-CG 3.33Å; R151-L155 PolarHBondContact O-N 2.99Å
152K95.9Very high95.3Very high23 Ų2364.7 Ų64.710%0.136%0.362CS..Hα-helixtrans-58.2-52.9178.4-71-170.9-163.9-159.80112E148 W149 K150 V154 L155 G156 L157 D159 I162E148-K152 WeakPolarHBondContact O-CG 3.35Å; E148-K152 PolarHBondContact O-N 3.15Å; E148-K152 WeakPolarHBondContact OE1-CE 3.43Å; W149-K152 HydrophobicContact CE3-CD 3.85Å; W149-K152 HydrophobicContact CZ3-CD 3.82Å; W149-K152 PolarHBondContact O-N 3.5Å; K150-K152 VanDerWaalsContact C-N 3.33Å; K150-K152 PolarHBondContact O-N 2.92Å; K152-V154 PolarHBondContact O-N 3.1Å; K152-L155 CarbonylContact O-C 3.58Å; K152-L155 PolarHBondContact O-N 3.32Å; K152-G156 WeakPolarHBondContact O-CA 3.35Å; K152-G156 PolarHBondContact O-N 3.49Å; K152-L157 WeakPolarHBondContact CB-O 3.35Å; K152-L157 PolarHBondContact O-N 2.9Å; K152-D159 IonicContact NZ-OD1 3.91Å; K152-D159 PolarHBondContact NZ-OD1 3.33Å; K152-I162 HydrophobicContact CD-CD1 3.68Å; K152-I162 HydrophobicContact CG-CD1 3.87Å
153L96.6Very high95.1Very high35 Ų3563.7 Ų63.718%0.18335%0.354CS..Hα-helixtrans-64.6-40.9-179.1-71.6174.9000112.9L99 L104 L129 I145 W149 K150 L155 G156L99-L153 HydrophobicContact CD2-CD1 3.75Å; L104-L153 HydrophobicContact CB-CD1 4.41Å; L104-L153 HydrophobicContact CD1-CD1 3.89Å; L129-L153 HydrophobicContact CD2-CB 3.53Å; L129-L153 HydrophobicContact CD2-CD1 4.17Å; I145-L153 HydrophobicContact CD1-CD1 3.94Å; W149-L153 WeakPolarHBondContact O-CG 3.46Å; W149-L153 PolarHBondContact O-N 3.35Å; K150-L153 PolarHBondContact O-N 2.99Å; L153-L155 VanDerWaalsContact C-N 3.33Å; L153-L155 PolarHBondContact O-N 2.82Å; L153-G156 PolarHBondContact O-N 3.08Å
154V96.7Very high94.8Very high73 Ų7368.2 Ų68.244%0.44238%0.378SS..Hα-helixtrans-64.8-38178169.10000111.7L129 P130 K150 R151 K152L129-V154 HydrophobicContact CB-CG2 4.48Å; L129-V154 HydrophobicContact CD2-CG2 3.73Å; L129-V154 HydrophobicContact CG-CG2 3.84Å; P130-V154 HydrophobicContact CG-CG2 4.2Å; K150-V154 HydrophobicContact CG-CG2 4.15Å; K150-V154 WeakPolarHBondContact O-CB 3.42Å; K150-V154 VanDerWaalsContact O-CG2 3.23Å; K150-V154 WeakPolarHBondContact O-CG2 3.23Å; K150-V154 PolarHBondContact O-N 2.96Å; R151-V154 PolarHBondContact O-N 3.4Å; K152-V154 PolarHBondContact O-N 3.1Å
155L94.9Very high94.5Very high99 Ų9964.7 Ų64.752%0.51836%0.361SS..Hα-helixtrans-91.2-3.1-179.2-62.8-180000113.6R151 K152 L153 L157R151-L155 HydrophobicContact CG-CD1 3.86Å; R151-L155 WeakPolarHBondContact O-CB 3.4Å; R151-L155 WeakPolarHBondContact O-CG 3.33Å; R151-L155 PolarHBondContact O-N 2.99Å; K152-L155 CarbonylContact O-C 3.58Å; K152-L155 PolarHBondContact O-N 3.32Å; L153-L155 VanDerWaalsContact C-N 3.33Å; L153-L155 PolarHBondContact O-N 2.82Å; L155-L157 VanDerWaalsContact C-N 3.32Å; L155-L157 HydrophobicContact CB-CD1 3.7Å; L155-L157 HydrophobicContact CB-CG 3.69Å; L155-L157 HydrophobicContact CD1-CD1 3.77Å; L155-L157 HydrophobicContact CG-CD1 4.4Å; L155-L157 PolarHBondContact O-N 3.33Å
156G94.2Very high94.3Very high69 Ų6969.4 Ų69.471%0.71138%0.379SS*.THydrogen-bonded Turntrans63.634-175.200000113.6K152 L153K152-G156 WeakPolarHBondContact O-CA 3.35Å; K152-G156 PolarHBondContact O-N 3.49Å; L153-G156 PolarHBondContact O-N 3.08Å
157L93.7Very high94.2Very high31 Ų3171.1 Ų71.116%0.16238%0.384CS..  trans-95.7130.4-177.4-59.3169.2000111.5K152 L155 I162 Q165K152-L157 WeakPolarHBondContact CB-O 3.35Å; K152-L157 PolarHBondContact O-N 2.9Å; L155-L157 VanDerWaalsContact C-N 3.32Å; L155-L157 HydrophobicContact CB-CD1 3.7Å; L155-L157 HydrophobicContact CB-CG 3.69Å; L155-L157 HydrophobicContact CD1-CD1 3.77Å; L155-L157 HydrophobicContact CG-CD1 4.4Å; L155-L157 PolarHBondContact O-N 3.33Å; L157-I162 HydrophobicContact CB-CG1 4.07Å; L157-I162 HydrophobicContact CD1-CG1 4.34Å; L157-Q165 HydrophobicContact CD2-CG 4.4Å
158D92.1Very high94Very high88 Ų8875.2 Ų75.247%0.47140%0.395SS..  trans-97.2-177.515967.36.3000110.4I160 G161 I162D158-I160 PolarHBondContact O-N 3.48Å; D158-I160 PolarHBondContact OD1-N 3.03Å; D158-G161 PolarHBondContact O-N 3.4Å; D158-G161 PolarHBondContact OD1-N 3.28Å; D158-I162 VanDerWaalsContact O-CG1 3.31Å; D158-I162 WeakPolarHBondContact O-CG1 3.48Å; D158-I162 PolarHBondContact O-N 3.04Å
159D89.6Confident93.8Very high90 Ų9077 Ų7748%0.48141%0.406SS..Hα-helixtrans-62.8-31.3-177.4-65.5-27.4000112.5K152 T163K152-D159 IonicContact NZ-OD1 3.91Å; K152-D159 PolarHBondContact NZ-OD1 3.33Å; D159-T163 PolarHBondContact O-N 3.22Å; D159-T163 PolarHBondContact O-OG1 3.43Å
160I92Very high93.5Very high116 Ų11678 Ų7860%0.59541%0.414SS*.Hα-helixtrans-71-47.7174.8-63.2171.1000109.8D158 I162 T163 L164D158-I160 PolarHBondContact O-N 3.48Å; D158-I160 PolarHBondContact OD1-N 3.03Å; I160-I162 PolarHBondContact O-N 3.5Å; I160-T163 WeakPolarHBondContact O-CB 3.37Å; I160-T163 PolarHBondContact O-N 2.94Å; I160-L164 HydrophobicContact CG2-CD1 3.98Å; I160-L164 HydrophobicContact CG2-CG 4.28Å; I160-L164 WeakPolarHBondContact O-CG 3.43Å; I160-L164 PolarHBondContact O-N 3.05Å
161G92.1Very high93Very high17 Ų1777.1 Ų77.118%0.17542%0.417CS..Hα-helixtrans-56.3-38.3177.800000112D158 L164 Q165D158-G161 PolarHBondContact O-N 3.4Å; D158-G161 PolarHBondContact OD1-N 3.28Å; G161-L164 PolarHBondContact O-N 3.03Å; G161-Q165 WeakPolarHBondContact O-CG 3.34Å; G161-Q165 PolarHBondContact O-N 2.91Å
162I91.8Very high92.4Very high25 Ų2577.5 Ų77.513%0.12843%0.427CS..Hα-helixtrans-62.4-50.2173-65.6164.9000110.9K152 L157 D158 I160 L164 Q165 Y166K152-I162 HydrophobicContact CD-CD1 3.68Å; K152-I162 HydrophobicContact CG-CD1 3.87Å; L157-I162 HydrophobicContact CB-CG1 4.07Å; L157-I162 HydrophobicContact CD1-CG1 4.34Å; D158-I162 VanDerWaalsContact O-CG1 3.31Å; D158-I162 WeakPolarHBondContact O-CG1 3.48Å; D158-I162 PolarHBondContact O-N 3.04Å; I160-I162 PolarHBondContact O-N 3.5Å; I162-L164 VanDerWaalsContact C-N 3.25Å; I162-L164 PolarHBondContact O-N 3.34Å; I162-Q165 VanDerWaalsContact O-CB 3.32Å; I162-Q165 WeakPolarHBondContact O-CB 3.46Å; I162-Q165 PolarHBondContact O-N 3.25Å; I162-Y166 HydrophobicContact CG2-CE2 4.06Å; I162-Y166 WeakPolarHBondContact O-CD2 3.15Å; I162-Y166 WeakPolarHBondContact O-CE2 3.45Å
163T92.8Very high91.7Very high81 Ų8183.5 Ų83.550%0.49745%0.45SS..Hα-helixtrans-57.8-40.5177.8-600000111.6D159 I160 Q165 Y166 I170D159-T163 PolarHBondContact O-N 3.22Å; D159-T163 PolarHBondContact O-OG1 3.43Å; I160-T163 WeakPolarHBondContact O-CB 3.37Å; I160-T163 PolarHBondContact O-N 2.94Å; T163-Q165 PolarHBondContact O-N 2.88Å; T163-Y166 WeakPolarHBondContact O-CB 3.43Å; T163-Y166 PolarHBondContact O-N 3.02Å; T163-I170 HydrophobicContact CG2-CD1 4.17Å
164L92.9Very high91Very high104 Ų10486 Ų8655%0.54546%0.461SS..Hα-helixtrans-65.5-22.9178.1-67.9174.8000113.3I160 G161 I162 Y166 E167I160-L164 HydrophobicContact CG2-CD1 3.98Å; I160-L164 HydrophobicContact CG2-CG 4.28Å; I160-L164 WeakPolarHBondContact O-CG 3.43Å; I160-L164 PolarHBondContact O-N 3.05Å; G161-L164 PolarHBondContact O-N 3.03Å; I162-L164 VanDerWaalsContact C-N 3.25Å; I162-L164 PolarHBondContact O-N 3.34Å; L164-Y166 PolarHBondContact O-N 3.21Å; L164-Y166 VanDerWaalsContact O-N 3.17Å; L164-E167 WeakPolarHBondContact O-CB 3.32Å; L164-E167 PolarHBondContact O-N 3.23Å
165Q92.7Very high90Very high100 Ų10088.7 Ų88.747%0.46747%0.469SS..THydrogen-bonded Turntrans-63.2-19.6170.8-56.9-168.8-60.500112.6L157 G161 I162 T163L157-Q165 HydrophobicContact CD2-CG 4.4Å; G161-Q165 WeakPolarHBondContact O-CG 3.34Å; G161-Q165 PolarHBondContact O-N 2.91Å; I162-Q165 VanDerWaalsContact O-CB 3.32Å; I162-Q165 WeakPolarHBondContact O-CB 3.46Å; I162-Q165 PolarHBondContact O-N 3.25Å; T163-Q165 PolarHBondContact O-N 2.88Å
166Y93.4Very high88.9Confident119 Ų11989.4 Ų89.447%0.46747%0.473SS..THydrogen-bonded Turntrans-99.38.3179.4-59.9-86.5000113.2I162 T163 L164 N168 L169 I170I162-Y166 HydrophobicContact CG2-CE2 4.06Å; I162-Y166 WeakPolarHBondContact O-CD2 3.15Å; I162-Y166 WeakPolarHBondContact O-CE2 3.45Å; T163-Y166 WeakPolarHBondContact O-CB 3.43Å; T163-Y166 PolarHBondContact O-N 3.02Å; L164-Y166 PolarHBondContact O-N 3.21Å; L164-Y166 VanDerWaalsContact O-N 3.17Å; Y166-N168 VanDerWaalsContact C-N 3.32Å; Y166-N168 PolarHBondContact O-N 3.05Å; Y166-L169 HydrophobicContact CD1-CD1 3.85Å; Y166-L169 CarbonylContact O-C 3.6Å; Y166-L169 WeakPolarHBondContact O-CA 3.14Å; Y166-L169 WeakPolarHBondContact O-CB 3.2Å; Y166-L169 PolarHBondContact O-N 2.72Å; Y166-I170 WeakPolarHBondContact O-CG1 3.36Å; Y166-I170 PolarHBondContact O-N 2.96Å
167E94.7Very high87.9Confident127 Ų12791.1 Ų91.159%0.59346%0.458SS*.Hα-helixtrans-49.6-48.1-175.5-177.5175.6-15800113.1L164 L169 I170 A171L164-E167 WeakPolarHBondContact O-CB 3.32Å; L164-E167 PolarHBondContact O-N 3.23Å; E167-L169 VanDerWaalsContact C-N 3.34Å; E167-L169 PolarHBondContact O-N 2.87Å; E167-I170 PolarHBondContact O-N 3.17Å; E167-A171 WeakPolarHBondContact O-CB 3.31Å; E167-A171 PolarHBondContact O-N 3.17Å
168N93.3Very high86.9Confident133 Ų13391.4 Ų91.471%0.71146%0.462SS*.Hα-helixtrans-64.4-36.6178-68.2-34.2000113Y166 V172Y166-N168 VanDerWaalsContact C-N 3.32Å; Y166-N168 PolarHBondContact O-N 3.05Å; N168-V172 WeakPolarHBondContact O-CB 3.38Å; N168-V172 VanDerWaalsContact O-CG2 3.24Å; N168-V172 WeakPolarHBondContact O-CG2 3.42Å; N168-V172 PolarHBondContact O-N 3.01Å
169L91Very high86.3Confident115 Ų11587.4 Ų87.460%0.60244%0.441SS*.Hα-helixtrans-72.6-36.6178.4-70.6170.7000111.2Y166 E167 Y173Y166-L169 HydrophobicContact CD1-CD1 3.85Å; Y166-L169 CarbonylContact O-C 3.6Å; Y166-L169 WeakPolarHBondContact O-CA 3.14Å; Y166-L169 WeakPolarHBondContact O-CB 3.2Å; Y166-L169 PolarHBondContact O-N 2.72Å; E167-L169 VanDerWaalsContact C-N 3.34Å; E167-L169 PolarHBondContact O-N 2.87Å; L169-Y173 VanDerWaalsContact O-CB 3.27Å; L169-Y173 WeakPolarHBondContact O-CB 3.33Å; L169-Y173 PolarHBondContact O-N 3.35Å
170I89.3Confident86.2Confident66 Ų6684.1 Ų84.134%0.33842%0.423SS..Hα-helixtrans-62.7-48.3172.4-66165.5000109.1T163 Y166 E167 V172 Y173 E174T163-I170 HydrophobicContact CG2-CD1 4.17Å; Y166-I170 WeakPolarHBondContact O-CG1 3.36Å; Y166-I170 PolarHBondContact O-N 2.96Å; E167-I170 PolarHBondContact O-N 3.17Å; I170-V172 PolarHBondContact O-N 3.28Å; I170-Y173 PolarHBondContact O-N 3.05Å; I170-E174 HydrophobicContact CG2-CG 4.3Å; I170-E174 WeakPolarHBondContact O-CB 3.45Å; I170-E174 VanDerWaalsContact O-CG 3.31Å; I170-E174 WeakPolarHBondContact O-CG 3.36Å; I170-E174 PolarHBondContact O-N 3.49Å
171A86.8Confident86.2Confident36 Ų3678.9 Ų78.930%0.29840%0.395SS..Hα-helixtrans-60.2-46.417800000112.3E167 Y173 E174 E175E167-A171 WeakPolarHBondContact O-CB 3.31Å; E167-A171 PolarHBondContact O-N 3.17Å; A171-Y173 VanDerWaalsContact C-N 3.34Å; A171-Y173 PolarHBondContact O-N 2.86Å; A171-E174 PolarHBondContact O-N 2.85Å; A171-E175 WeakPolarHBondContact O-CB 3.49Å; A171-E175 WeakPolarHBondContact O-CG 3.43Å; A171-E175 PolarHBondContact O-N 3.24Å
172V83.8Confident86.1Confident80 Ų8078.1 Ų78.149%0.48539%0.387SS..Hα-helixtrans-62.3-41.9176.1168.50000111.4N168 I170 E174 E175 N176N168-V172 WeakPolarHBondContact O-CB 3.38Å; N168-V172 VanDerWaalsContact O-CG2 3.24Å; N168-V172 WeakPolarHBondContact O-CG2 3.42Å; N168-V172 PolarHBondContact O-N 3.01Å; I170-V172 PolarHBondContact O-N 3.28Å; V172-E174 VanDerWaalsContact C-N 3.35Å; V172-E175 PolarHBondContact O-N 2.81Å; V172-N176 PolarHBondContact O-N 3.45Å; V172-N176 PolarHBondContact O-ND2 3.23Å
173Y81.9Confident86.2Confident150 Ų15079.1 Ų79.159%0.58839%0.391SS*.Hα-helixtrans-63.8-42175.8173.6-99000111.7L169 I170 A171 N176 R177L169-Y173 VanDerWaalsContact O-CB 3.27Å; L169-Y173 WeakPolarHBondContact O-CB 3.33Å; L169-Y173 PolarHBondContact O-N 3.35Å; I170-Y173 PolarHBondContact O-N 3.05Å; A171-Y173 VanDerWaalsContact C-N 3.34Å; A171-Y173 PolarHBondContact O-N 2.86Å; Y173-N176 CarbonylContact O-C 3.59Å; Y173-N176 PolarHBondContact O-N 3.25Å; Y173-R177 PolarHBondContact O-N 2.98Å
174E81.5Confident86.1Confident88 Ų8878.3 Ų78.341%0.41138%0.383SS..Hα-helixtrans-65.9-38.7177.9-79-179.1170.300112.5I170 A171 V172 N176 Q194I170-E174 HydrophobicContact CG2-CG 4.3Å; I170-E174 WeakPolarHBondContact O-CB 3.45Å; I170-E174 VanDerWaalsContact O-CG 3.31Å; I170-E174 WeakPolarHBondContact O-CG 3.36Å; I170-E174 PolarHBondContact O-N 3.49Å; A171-E174 PolarHBondContact O-N 2.85Å; V172-E174 VanDerWaalsContact C-N 3.35Å; E174-N176 VanDerWaalsContact C-N 3.32Å; E174-N176 PolarHBondContact O-N 3.49Å; E174-Q194 HydrophobicContact CB-CG 4Å; E174-Q194 WeakPolarHBondContact O-CG 3.4Å
175E75.1Confident86Confident128 Ų12875.9 Ų75.960%0.59838%0.383SS*.Hα-helixtrans-68.1-27.7176.2-77.4178.4-174.700113.7A171 V172A171-E175 WeakPolarHBondContact O-CB 3.49Å; A171-E175 WeakPolarHBondContact O-CG 3.43Å; A171-E175 PolarHBondContact O-N 3.24Å; V172-E175 PolarHBondContact O-N 2.81Å
176N71.9Confident86Confident115 Ų11578.8 Ų78.862%0.61540%0.397SS*.THydrogen-bonded Turntrans-109.220-177.8-62.2-77.2000112.2V172 Y173 E174V172-N176 PolarHBondContact O-N 3.45Å; V172-N176 PolarHBondContact O-ND2 3.23Å; Y173-N176 CarbonylContact O-C 3.59Å; Y173-N176 PolarHBondContact O-N 3.25Å; E174-N176 VanDerWaalsContact C-N 3.32Å; E174-N176 PolarHBondContact O-N 3.49Å
177R74.3Confident86Confident104 Ų10475.7 Ų75.739%0.39239%0.387SS..PPolyproline II helixtrans-65131.3178.9-175.2-177169.9109.40.6108.8Y173 S179Y173-R177 PolarHBondContact O-N 2.98Å; R177-S179 PolarHBondContact O-N 3.48Å
178P71.9Confident85.9Confident37 Ų3769.7 Ų69.724%0.2436%0.358CS..PPolyproline II helixtrans-56.6135.1175.419.5-30.9000111.5F180 L255 L257P178-F180 HydrophobicContact CB-CE2 4.25Å; P178-F180 HydrophobicContact CB-CZ 4.41Å; P178-F180 HydrophobicContact CG-CE2 4.11Å; P178-F180 HydrophobicContact CG-CZ 4.35Å; P178-L255 HydrophobicContact CB-CD1 3.58Å; P178-L257 HydrophobicContact CB-CD2 3.68Å
179S79.2Confident85.7Confident5 Ų565.1 Ų65.14%0.03533%0.334CS..EExtended strand (participates in β ladder)trans-77.4139.4170.6-66.90000109.5R177 F193 D256R177-S179 PolarHBondContact O-N 3.48Å; S179-F193 WeakPolarHBondContact OG-CD2 3.26Å; S179-F193 WeakPolarHBondContact OG-CE2 3.47Å; S179-D256 PolarHBondContact N-O 2.95Å; S179-D256 PolarHBondContact O-N 3.09Å
180F88.2Confident85.5Confident21 Ų2161.6 Ų61.69%0.09232%0.315CS..EExtended strand (participates in β ladder)trans-121132166.6-62.7-86000107.9P178 G191 M245 V254 L255 F276 L280 W286P178-F180 HydrophobicContact CB-CE2 4.25Å; P178-F180 HydrophobicContact CB-CZ 4.41Å; P178-F180 HydrophobicContact CG-CE2 4.11Å; P178-F180 HydrophobicContact CG-CZ 4.35Å; F180-G191 WeakPolarHBondContact O-CA 3.4Å; F180-G191 PolarHBondContact O-N 2.54Å; F180-M245 HydrophobicContact CD1-CE 4.37Å; F180-M245 HydrophobicContact CD1-SD 3.74Å; F180-M245 HydrophobicContact CE1-SD 4.28Å; F180-V254 WeakPolarHBondContact CA-O 3.35Å; F180-L255 HydrophobicContact CD1-CB 4.31Å; F180-L255 HydrophobicContact CD1-CD1 4.17Å; F180-L255 HydrophobicContact CE1-CB 4.16Å; F180-L255 HydrophobicContact CE1-CD1 3.66Å; F180-L255 HydrophobicContact CE1-CG 4.44Å; F180-L255 HydrophobicContact CZ-CD1 3.93Å; F180-F276 HydrophobicContact CZ-CE1 4.44Å; F180-L280 HydrophobicContact CE1-CD2 3.53Å; F180-L280 HydrophobicContact CZ-CD2 3.87Å; F180-W286 AromaticContact CD1-CH2 4Å; F180-W286 HydrophobicContact CD1-CH2 4Å; F180-W286 HydrophobicContact CE1-CH2 4.24Å; F180-W286 HydrophobicContact CG-CH2 4.17Å
181Y90.5Very high85.1Confident5 Ų558.9 Ų58.92%0.0230%0.304CS..EExtended strand (participates in β ladder)trans-103.9133.7163.8-70.9-100000108.9L188 L189 L190 S198 C199 I202 G253 V254 D256Y181-L188 HydrophobicContact CD1-CB 4.13Å; Y181-L188 HydrophobicContact CG-CB 4.39Å; Y181-L189 CarbonylContact C-O 3.54Å; Y181-L189 VanDerWaalsContact CA-O 3.26Å; Y181-L189 WeakPolarHBondContact CA-O 3.46Å; Y181-L190 HydrophobicContact CD1-CB 4.23Å; Y181-L190 HydrophobicContact CD1-CD1 4.47Å; Y181-L190 HydrophobicContact CE1-CB 3.96Å; Y181-L190 HydrophobicContact CE1-CD1 4.03Å; Y181-L190 HydrophobicContact CE2-CD1 4.11Å; Y181-S198 PolarHBondContact OH-OG 2.84Å; Y181-C199 WeakPolarHBondContact CE1-O 3.13Å; Y181-C199 PolarHBondContact OH-O 2.78Å; Y181-I202 HydrophobicContact CD1-CD1 4.02Å; Y181-I202 HydrophobicContact CD1-CG1 4.4Å; Y181-I202 HydrophobicContact CE1-CD1 3.38Å; Y181-I202 HydrophobicContact CE1-CG1 3.84Å; Y181-I202 HydrophobicContact CE2-CD1 4.18Å; Y181-I202 VanDerWaalsContact CZ-CD1 3.47Å; Y181-G253 CarbonylContact O-C 3.59Å; Y181-G253 WeakPolarHBondContact O-CA 3.29Å; Y181-V254 HydrophobicContact CD2-CG2 4.18Å; Y181-V254 HydrophobicContact CG-CG2 4.36Å; Y181-V254 PolarHBondContact N-O 3.47Å; Y181-V254 PolarHBondContact O-N 3.49Å; Y181-D256 HydrophobicContact CD2-CB 4.13Å; Y181-D256 HydrophobicContact CE2-CB 4.15Å; Y181-D256 WeakPolarHBondContact CE2-OD2 3.42Å
182L91.9Very high84.4Confident2 Ų260.5 Ų60.51%0.0131%0.311CS..EExtended strand (participates in β ladder)trans-103.3141.2174.4-64.9-157.5000111.4L188 L189 V252 W286 L288 F291L182-L188 CarbonylContact O-C 3.6Å; L182-L188 WeakPolarHBondContact O-CA 3.47Å; L182-L189 PolarHBondContact N-O 2.94Å; L182-L189 PolarHBondContact O-N 2.85Å; L182-V252 WeakPolarHBondContact CA-O 3.42Å; L182-W286 HydrophobicContact CD1-CE3 3.95Å; L182-W286 HydrophobicContact CD1-CZ3 4.43Å; L182-W286 HydrophobicContact CD2-CE3 3.46Å; L182-W286 VanDerWaalsContact CD2-CE3 3.46Å; L182-W286 HydrophobicContact CD2-CZ3 3.67Å; L182-W286 HydrophobicContact CG-CE3 4.33Å; L182-L288 HydrophobicContact CB-CD2 3.57Å; L182-L288 HydrophobicContact CB-CG 4.44Å; L182-L288 HydrophobicContact CD1-CD2 4.12Å; L182-L288 HydrophobicContact CG-CD2 4.44Å; L182-F291 HydrophobicContact CB-CE2 4.35Å; L182-F291 HydrophobicContact CD1-CD2 4.1Å; L182-F291 HydrophobicContact CD1-CE2 3.1Å; L182-F291 HydrophobicContact CD1-CZ 3.5Å; L182-F291 HydrophobicContact CG-CE2 3.59Å; L182-F291 HydrophobicContact CG-CZ 4.07Å
183F93Very high83.8Confident45 Ų4559.5 Ų59.520%0.19730%0.301CS..EExtended strand (participates in β ladder)trans-87.5126.3179.3-175.1-121.2000110.8G185 E187 L188 L204 L251 V252F183-G185 VanDerWaalsContact CE1-CA 3.4Å; F183-G185 VanDerWaalsContact CZ-CA 3.48Å; F183-G185 WeakPolarHBondContact CZ-O 3.43Å; F183-E187 WeakPolarHBondContact CA-O 3.24Å; F183-E187 VanDerWaalsContact CD2-O 3.3Å; F183-E187 WeakPolarHBondContact CD2-O 3.45Å; F183-L188 HydrophobicContact CB-CD2 4.15Å; F183-L188 HydrophobicContact CD2-CD2 4.44Å; F183-L204 HydrophobicContact CD2-CD2 4.2Å; F183-L204 HydrophobicContact CE2-CD1 3.72Å; F183-L204 HydrophobicContact CE2-CD2 3.91Å; F183-L204 HydrophobicContact CE2-CG 3.86Å; F183-L204 HydrophobicContact CZ-CD1 3.86Å; F183-L204 HydrophobicContact CZ-CG 4.5Å; F183-L251 HydrophobicContact CB-CD2 4.07Å; F183-L251 HydrophobicContact CB-CG 4.14Å; F183-L251 HydrophobicContact CD1-CB 4.24Å; F183-L251 HydrophobicContact CD1-CD2 3.95Å; F183-L251 HydrophobicContact CD1-CG 4.24Å; F183-L251 HydrophobicContact CD2-CD2 4.07Å; F183-L251 HydrophobicContact CE1-CD2 4.41Å; F183-L251 HydrophobicContact CG-CD2 3.76Å; F183-L251 HydrophobicContact CG-CG 4.22Å; F183-V252 PolarHBondContact N-O 3.3Å
184D90.6Very high82.9Confident65 Ų6557.3 Ų57.335%0.34830%0.296SS..  trans-94.62.6-179.979.8-11.5000115.3Q186 E187 L189 L288D184-Q186 WeakPolarHBondContact OD1-CA 3.24Å; D184-Q186 PolarHBondContact OD1-N 2.92Å; D184-E187 PolarHBondContact N-O 2.84Å; D184-E187 PolarHBondContact OD1-N 3.4Å; D184-L189 HydrophobicContact CB-CD1 3.88Å; D184-L189 HydrophobicContact CB-CG 4.34Å; D184-L288 HydrophobicContact CB-CD1 3.29Å
185G90.7Very high82.2Confident52 Ų5255.3 Ų55.354%0.53630%0.299SS..SBendtrans99.5-12.5-172.500000113.4F183F183-G185 VanDerWaalsContact CE1-CA 3.4Å; F183-G185 VanDerWaalsContact CZ-CA 3.48Å; F183-G185 WeakPolarHBondContact CZ-O 3.43Å
186Q92.6Very high81.8Confident161 Ų16151.8 Ų51.875%0.75230%0.296SS*.SBendtrans-126-46.1177.2-59.6-174.31900111.9D184D184-Q186 WeakPolarHBondContact OD1-CA 3.24Å; D184-Q186 PolarHBondContact OD1-N 2.92Å
187E93.3Very high81.4Confident55 Ų5551.8 Ų51.826%0.25730%0.3SS..EExtended strand (participates in β ladder)trans-144.9169.8-176.665-174.1172.300112.3F183 D184 L189 H201F183-E187 WeakPolarHBondContact CA-O 3.24Å; F183-E187 VanDerWaalsContact CD2-O 3.3Å; F183-E187 WeakPolarHBondContact CD2-O 3.45Å; D184-E187 PolarHBondContact N-O 2.84Å; D184-E187 PolarHBondContact OD1-N 3.4Å; E187-L189 HydrophobicContact CG-CD2 4.11Å; E187-H201 IonicContact OE1-CE1 2.57Å; E187-H201 IonicContact OE1-CG 3.02Å; E187-H201 IonicContact OE1-ND1 3.53Å; E187-H201 PolarHBondContact OE1-ND1 2.92Å; E187-H201 IonicContact OE2-ND1 3.25Å
188L92.5Very high81.3Confident0 Ų048.1 Ų48.10%029%0.29CS..EExtended strand (participates in β ladder)trans-86.6124.7173.2-70.9176.3000109.3Y181 L182 F183 H201 I202 C209 A213 V254Y181-L188 HydrophobicContact CD1-CB 4.13Å; Y181-L188 HydrophobicContact CG-CB 4.39Å; L182-L188 CarbonylContact O-C 3.6Å; L182-L188 WeakPolarHBondContact O-CA 3.47Å; F183-L188 HydrophobicContact CB-CD2 4.15Å; F183-L188 HydrophobicContact CD2-CD2 4.44Å; L188-H201 CarbonylContact O-C 3.57Å; L188-H201 WeakPolarHBondContact O-CA 3.43Å; L188-I202 HydrophobicContact CB-CB 4.02Å; L188-I202 WeakPolarHBondContact CB-O 2.95Å; L188-I202 HydrophobicContact CD1-CB 4.39Å; L188-I202 HydrophobicContact CD1-CG2 4.33Å; L188-I202 PolarHBondContact N-O 2.87Å; L188-I202 PolarHBondContact O-N 3.2Å; L188-C209 HydrophobicContact CD1-CB 4.15Å; L188-A213 HydrophobicContact CD1-CB 3.82Å; L188-A213 HydrophobicContact CD2-CB 4.21Å; L188-A213 HydrophobicContact CG-CB 4.25Å; L188-V254 HydrophobicContact CD1-CG1 4.41Å; L188-V254 HydrophobicContact CD1-CG2 4Å; L188-V254 HydrophobicContact CD2-CG1 4.45Å; L188-V254 HydrophobicContact CD2-CG2 4.45Å
189L90.4Very high81.6Confident37 Ų3748 Ų4819%0.19429%0.29CS..EExtended strand (participates in β ladder)trans-105.6131.4175.3-58.8-180000109.5Y181 L182 D184 E187 G191 V200 H201 L288Y181-L189 CarbonylContact C-O 3.54Å; Y181-L189 VanDerWaalsContact CA-O 3.26Å; Y181-L189 WeakPolarHBondContact CA-O 3.46Å; L182-L189 PolarHBondContact N-O 2.94Å; L182-L189 PolarHBondContact O-N 2.85Å; D184-L189 HydrophobicContact CB-CD1 3.88Å; D184-L189 HydrophobicContact CB-CG 4.34Å; E187-L189 HydrophobicContact CG-CD2 4.11Å; L189-G191 PolarHBondContact O-N 3.35Å; L189-V200 WeakPolarHBondContact CA-O 3.42Å; L189-H201 VanDerWaalsContact CD2-CE1 3.4Å; L189-H201 WeakPolarHBondContact CD2-CE1 3.26Å; L189-H201 VanDerWaalsContact CD2-ND1 3.26Å; L189-H201 WeakPolarHBondContact CD2-ND1 3.5Å; L189-L288 HydrophobicContact CD1-CD2 4.28Å
190L86.3Confident81.9Confident41 Ų4151.9 Ų51.922%0.21531%0.313CS..EExtended strand (participates in β ladder)trans-59121.2174-176.763.2000109.9Y181 F193 V200Y181-L190 HydrophobicContact CD1-CB 4.23Å; Y181-L190 HydrophobicContact CD1-CD1 4.47Å; Y181-L190 HydrophobicContact CE1-CB 3.96Å; Y181-L190 HydrophobicContact CE1-CD1 4.03Å; Y181-L190 HydrophobicContact CE2-CD1 4.11Å; L190-F193 HydrophobicContact CD1-CB 3.97Å; L190-F193 HydrophobicContact CD1-CG 4.34Å; L190-F193 HydrophobicContact CD2-CB 4.33Å; L190-F193 HydrophobicContact CD2-CD1 4.36Å; L190-F193 HydrophobicContact CG-CB 4.2Å; L190-V200 PolarHBondContact N-O 3.12Å
191G80.3Confident81.9Confident9 Ų956 Ų569%0.09333%0.333CS..  trans-78.2-170.417300000112.4F180 L189 F193F180-G191 WeakPolarHBondContact O-CA 3.4Å; F180-G191 PolarHBondContact O-N 2.54Å; L189-G191 PolarHBondContact O-N 3.35Å; G191-F193 PolarHBondContact O-N 2.73Å
192P72.4Confident81.9Confident70 Ų7056.4 Ų56.446%0.45534%0.335SS..SBendtrans-56.8111.4174.8-24.233.4000110.8F291P192-F291 HydrophobicContact CG-CD1 3.52Å; P192-F291 HydrophobicContact CG-CE1 3.32Å; P192-F291 HydrophobicContact CG-CG 4.41Å; P192-F291 HydrophobicContact CG-CZ 4.01Å
193F72.5Confident82Confident60 Ų6058.5 Ų58.526%0.26335%0.353SS..  trans-129.9151.3-176.2170.1-107.2000109.5S179 L190 G191 G195S179-F193 WeakPolarHBondContact OG-CD2 3.26Å; S179-F193 WeakPolarHBondContact OG-CE2 3.47Å; L190-F193 HydrophobicContact CD1-CB 3.97Å; L190-F193 HydrophobicContact CD1-CG 4.34Å; L190-F193 HydrophobicContact CD2-CB 4.33Å; L190-F193 HydrophobicContact CD2-CD1 4.36Å; L190-F193 HydrophobicContact CG-CB 4.2Å; G191-F193 PolarHBondContact O-N 2.73Å; F193-G195 VanDerWaalsContact CE1-C 3.48Å; F193-G195 VanDerWaalsContact CE1-CA 3.45Å
194Q62.8Low82.1Confident104 Ų10459.7 Ų59.749%0.48636%0.361SS..  trans-134.6118.3172.7-175.571.40.600106.6E174E174-Q194 HydrophobicContact CB-CG 4Å; E174-Q194 WeakPolarHBondContact O-CG 3.4Å
195G66.1Low82.2Confident46 Ų4657.9 Ų57.947%0.47436%0.358SS..SBendtrans159.3-160.1-175.900000112.6F193F193-G195 VanDerWaalsContact CE1-C 3.48Å; F193-G195 VanDerWaalsContact CE1-CA 3.45Å
196G65.8Low82.3Confident53 Ų5360.9 Ų60.955%0.54636%0.356SS..SBendtrans-72.4-157.1-175.400000115.4S198G196-S198 PolarHBondContact O-N 3.04Å
197V64.9Low82.2Confident115 Ų11553.5 Ų53.570%0.69732%0.323SS*.  trans-70.2122175.3-179.60000108.8
198S71.1Confident82.2Confident27 Ų2751 Ų5119%0.18931%0.311CS..  trans-127.8154.1176.3-173.30000110.6Y181 G196 V200Y181-S198 PolarHBondContact OH-OG 2.84Å; G196-S198 PolarHBondContact O-N 3.04Å; S198-V200 PolarHBondContact O-N 3.03Å
199C79.2Confident82.3Confident34 Ų3451.1 Ų51.123%0.2331%0.312CS..  trans-70.7123178.4-83.90000109.5Y181 I202 C233Y181-C199 WeakPolarHBondContact CE1-O 3.13Å; Y181-C199 PolarHBondContact OH-O 2.78Å; C199-I202 HydrophobicContact CB-CD1 4.16Å; C199-I202 HydrophobicContact CB-CG1 3.9Å; C199-C233 HydrophobicContact CB-CB 3.97Å; C199-C233 WeakPolarHBondContact CB-SG 3.27Å; C199-C233 WeakPolarHBondContact SG-CB 2.99Å; C199-C233 CovalentContact SG-SG 2.03Å; C199-C233 PolarHBondContact SG-SG 3.46Å
200V84.5Confident82.5Confident87 Ų8749.3 Ų49.353%0.52730%0.303SS..SBendtrans-76.1-32.3-177.9-177.40000111.6L189 L190 S198L189-V200 WeakPolarHBondContact CA-O 3.42Å; L190-V200 PolarHBondContact N-O 3.12Å; S198-V200 PolarHBondContact O-N 3.03Å
201H89.1Confident82.9Confident107 Ų10749.7 Ų49.750%0.49530%0.304SS..EExtended strand (participates in β ladder)trans-128.6129.3-178.9-65.9-109.5000109.6E187 L188 L189E187-H201 IonicContact OE1-CE1 2.57Å; E187-H201 IonicContact OE1-CG 3.02Å; E187-H201 IonicContact OE1-ND1 3.53Å; E187-H201 PolarHBondContact OE1-ND1 2.92Å; E187-H201 IonicContact OE2-ND1 3.25Å; L188-H201 CarbonylContact O-C 3.57Å; L188-H201 WeakPolarHBondContact O-CA 3.43Å; L189-H201 VanDerWaalsContact CD2-CE1 3.4Å; L189-H201 WeakPolarHBondContact CD2-CE1 3.26Å; L189-H201 VanDerWaalsContact CD2-ND1 3.26Å; L189-H201 WeakPolarHBondContact CD2-ND1 3.5Å
202I90.9Very high83.7Confident15 Ų1549.3 Ų49.38%0.07730%0.299CS..EExtended strand (participates in β ladder)trans-129.1112.3175.9-57.9178.9000108.9Y181 L188 C199 K206 C209Y181-I202 HydrophobicContact CD1-CD1 4.02Å; Y181-I202 HydrophobicContact CD1-CG1 4.4Å; Y181-I202 HydrophobicContact CE1-CD1 3.38Å; Y181-I202 HydrophobicContact CE1-CG1 3.84Å; Y181-I202 HydrophobicContact CE2-CD1 4.18Å; Y181-I202 VanDerWaalsContact CZ-CD1 3.47Å; L188-I202 HydrophobicContact CB-CB 4.02Å; L188-I202 WeakPolarHBondContact CB-O 2.95Å; L188-I202 HydrophobicContact CD1-CB 4.39Å; L188-I202 HydrophobicContact CD1-CG2 4.33Å; L188-I202 PolarHBondContact N-O 2.87Å; L188-I202 PolarHBondContact O-N 3.2Å; C199-I202 HydrophobicContact CB-CD1 4.16Å; C199-I202 HydrophobicContact CB-CG1 3.9Å; I202-K206 WeakPolarHBondContact CG2-O 3.12Å; I202-C209 HydrophobicContact CD1-CB 3.71Å; I202-C209 HydrophobicContact CG2-CB 4.37Å
203A93.6Very high84.8Confident45 Ų4546 Ų4637%0.37228%0.278SS..EExtended strand (participates in β ladder)trans-65148.5173.600000111.2G205 K206A203-G205 PolarHBondContact O-N 2.78Å; A203-K206 HydrophobicContact CB-CB 4.39Å; A203-K206 HydrophobicContact CB-CG 3.88Å; A203-K206 VanDerWaalsContact O-CB 3.28Å; A203-K206 WeakPolarHBondContact O-CB 3.43Å; A203-K206 PolarHBondContact O-N 2.81Å; A203-K206 VanDerWaalsContact O-N 3.08Å
204L93.8Very high86Confident70 Ų7045.4 Ų45.437%0.36628%0.284SS..THydrogen-bonded Turntrans-57.2138.8174.7-67.2-176.1000111.5F183 K206 A213 A214 L251F183-L204 HydrophobicContact CD2-CD2 4.2Å; F183-L204 HydrophobicContact CE2-CD1 3.72Å; F183-L204 HydrophobicContact CE2-CD2 3.91Å; F183-L204 HydrophobicContact CE2-CG 3.86Å; F183-L204 HydrophobicContact CZ-CD1 3.86Å; F183-L204 HydrophobicContact CZ-CG 4.5Å; L204-K206 VanDerWaalsContact C-N 3.25Å; L204-K206 PolarHBondContact O-N 2.69Å; L204-A213 HydrophobicContact CD2-CB 3.61Å; L204-A214 HydrophobicContact CB-CB 4.39Å; L204-L251 HydrophobicContact CD2-CD2 4.21Å
205G93.7Very high87.6Confident28 Ų2844.8 Ų44.829%0.28928%0.284SS..THydrogen-bonded Turntrans74.84.3-175.800000115.1A203 G210 N229A203-G205 PolarHBondContact O-N 2.78Å; G205-G210 WeakPolarHBondContact CA-O 3.38Å; G205-G210 PolarHBondContact N-O 3.4Å; G205-N229 PolarHBondContact O-ND2 2.85Å
206K92.5Very high89Confident114 Ų11447.1 Ų47.150%0.49628%0.283SS..SBendtrans-106.8129.9178.9-63.8-57.9-176.7-172.90111.3I202 A203 L204 G210 I231I202-K206 WeakPolarHBondContact CG2-O 3.12Å; A203-K206 HydrophobicContact CB-CB 4.39Å; A203-K206 HydrophobicContact CB-CG 3.88Å; A203-K206 VanDerWaalsContact O-CB 3.28Å; A203-K206 WeakPolarHBondContact O-CB 3.43Å; A203-K206 PolarHBondContact O-N 2.81Å; A203-K206 VanDerWaalsContact O-N 3.08Å; L204-K206 VanDerWaalsContact C-N 3.25Å; L204-K206 PolarHBondContact O-N 2.69Å; K206-G210 WeakPolarHBondContact O-CA 3.37Å; K206-G210 PolarHBondContact O-N 2.79Å; K206-G210 VanDerWaalsContact O-N 3.07Å; K206-I231 HydrophobicContact CB-CD1 3.75Å
207G91.3Very high90.5Very high6 Ų650.8 Ų50.86%0.06229%0.286CS..Hα-helixtrans69.2176.3-173.600000111.8E211 N229G207-E211 VanDerWaalsContact O-CB 3.25Å; G207-E211 WeakPolarHBondContact O-CB 3.29Å; G207-E211 PolarHBondContact O-N 3.18Å; G207-N229 WeakPolarHBondContact CA-O 3.48Å; G207-N229 PolarHBondContact N-O 2.93Å
208V93.1Very high92.1Very high2 Ų246.4 Ų46.41%0.01226%0.259CS..Hα-helixtrans-64.7-45.8176.4-176.60000109.8G210 E211 A212 I219 V221 Y230 E240 V242V208-G210 PolarHBondContact O-N 3.38Å; V208-E211 PolarHBondContact O-N 3.37Å; V208-A212 WeakPolarHBondContact O-CB 3.36Å; V208-A212 PolarHBondContact O-N 2.93Å; V208-I219 HydrophobicContact CG1-CB 4.17Å; V208-I219 HydrophobicContact CG1-CG2 3.89Å; V208-V221 HydrophobicContact CB-CG2 4.41Å; V208-V221 HydrophobicContact CG1-CG2 3.7Å; V208-V221 HydrophobicContact CG2-CG2 3.75Å; V208-Y230 HydrophobicContact CG2-CD2 4.43Å; V208-E240 WeakPolarHBondContact CB-OE1 3.17Å; V208-E240 VanDerWaalsContact CB-OE2 3.29Å; V208-E240 WeakPolarHBondContact CB-OE2 3.25Å; V208-E240 HydrophobicContact CG1-CG 4.34Å; V208-E240 WeakPolarHBondContact CG2-OE2 3.25Å; V208-V242 HydrophobicContact CB-CG2 4.27Å; V208-V242 HydrophobicContact CG1-CB 4.35Å; V208-V242 HydrophobicContact CG1-CG2 3.63Å
209C93.5Very high93.3Very high3 Ų346.4 Ų46.42%0.0226%0.257CS..Hα-helixtrans-52.6-52.9173.6-81.50000114.4L188 I202 E211 A212 A213 V254L188-C209 HydrophobicContact CD1-CB 4.15Å; I202-C209 HydrophobicContact CD1-CB 3.71Å; I202-C209 HydrophobicContact CG2-CB 4.37Å; C209-E211 VanDerWaalsContact C-N 3.33Å; C209-E211 PolarHBondContact O-N 3.18Å; C209-A212 PolarHBondContact O-N 2.85Å; C209-A213 WeakPolarHBondContact O-CB 3.26Å; C209-A213 PolarHBondContact O-N 2.79Å; C209-V254 HydrophobicContact CB-CG2 4.33Å
210G94.4Very high94.2Very high0 Ų047.5 Ų47.50%026%0.26CS..Hα-helixtrans-68.1-33.2-179.600000112.5G205 K206 V208 A214G205-G210 WeakPolarHBondContact CA-O 3.38Å; G205-G210 PolarHBondContact N-O 3.4Å; K206-G210 WeakPolarHBondContact O-CA 3.37Å; K206-G210 PolarHBondContact O-N 2.79Å; K206-G210 VanDerWaalsContact O-N 3.07Å; V208-G210 PolarHBondContact O-N 3.38Å; G210-A214 VanDerWaalsContact O-CB 3.25Å; G210-A214 WeakPolarHBondContact O-CB 3.37Å; G210-A214 PolarHBondContact O-N 3.33Å
211E95.5Very high94.7Very high49 Ų4943.8 Ų43.823%0.22924%0.238CC..Hα-helixtrans-66.6-48.2175.5-169.7176.2164.200111.7G207 V208 C209 A213 A214 N215 I219 H227 N229G207-E211 VanDerWaalsContact O-CB 3.25Å; G207-E211 WeakPolarHBondContact O-CB 3.29Å; G207-E211 PolarHBondContact O-N 3.18Å; V208-E211 PolarHBondContact O-N 3.37Å; C209-E211 VanDerWaalsContact C-N 3.33Å; C209-E211 PolarHBondContact O-N 3.18Å; E211-A213 VanDerWaalsContact C-N 3.31Å; E211-A213 PolarHBondContact O-N 3.22Å; E211-A214 PolarHBondContact O-N 2.99Å; E211-N215 WeakPolarHBondContact O-CB 3.46Å; E211-N215 PolarHBondContact O-N 2.71Å; E211-I219 HydrophobicContact CB-CD1 3.79Å; E211-I219 HydrophobicContact CG-CD1 3.59Å; E211-H227 IonicContact OE2-CE1 3.18Å; E211-H227 IonicContact OE2-NE2 2.68Å; E211-H227 PolarHBondContact OE2-NE2 3.16Å; E211-N229 PolarHBondContact OE2-ND2 3.22Å
212A96.4Very high95Very high0 Ų040.5 Ų40.50%023%0.229CC..Hα-helixtrans-60.4-41.817600000111.3V208 C209 Q216 E217 I219 V242V208-A212 WeakPolarHBondContact O-CB 3.36Å; V208-A212 PolarHBondContact O-N 2.93Å; C209-A212 PolarHBondContact O-N 2.85Å; A212-Q216 VanDerWaalsContact O-CA 3.22Å; A212-Q216 WeakPolarHBondContact O-CA 3.3Å; A212-Q216 PolarHBondContact O-N 3.33Å; A212-E217 WeakPolarHBondContact CA-O 3.3Å; A212-E217 WeakPolarHBondContact CB-O 3.49Å; A212-E217 PolarHBondContact O-N 2.91Å; A212-I219 HydrophobicContact CB-CB 4.37Å; A212-I219 HydrophobicContact CB-CD1 3.82Å; A212-I219 HydrophobicContact CB-CG1 3.87Å; A212-I219 VanDerWaalsContact N-CD1 3.31Å; A212-V242 HydrophobicContact CB-CB 3.79Å; A212-V242 HydrophobicContact CB-CG1 3.52Å
213A96.6Very high95.1Very high2 Ų241 Ų412%0.01723%0.232CC..Hα-helixtrans-65-42.3175.100000113.3L188 L204 C209 E211 L251 V254L188-A213 HydrophobicContact CD1-CB 3.82Å; L188-A213 HydrophobicContact CD2-CB 4.21Å; L188-A213 HydrophobicContact CG-CB 4.25Å; L204-A213 HydrophobicContact CD2-CB 3.61Å; C209-A213 WeakPolarHBondContact O-CB 3.26Å; C209-A213 PolarHBondContact O-N 2.79Å; E211-A213 VanDerWaalsContact C-N 3.31Å; E211-A213 PolarHBondContact O-N 3.22Å; A213-L251 HydrophobicContact CB-CD2 3.87Å; A213-V254 HydrophobicContact CB-CG1 3.79Å
214A96.4Very high94.9Very high47 Ų4738.9 Ų38.939%0.38821%0.214SC..Hα-helixtrans-68.7-41.4-179.300000112.2L204 G210 E211L204-A214 HydrophobicContact CB-CB 4.39Å; G210-A214 VanDerWaalsContact O-CB 3.25Å; G210-A214 WeakPolarHBondContact O-CB 3.37Å; G210-A214 PolarHBondContact O-N 3.33Å; E211-A214 PolarHBondContact O-N 2.99Å
215N96.4Very high94.6Very high90 Ų9040 Ų4048%0.48122%0.224SC..Hα-helixtrans-83.2-20.5-179.8-63.8-18.8000112.5E211 E217E211-N215 WeakPolarHBondContact O-CB 3.46Å; E211-N215 PolarHBondContact O-N 2.71Å; N215-E217 HydrophobicContact CB-CB 4.38Å; N215-E217 HydrophobicContact CB-CG 4.47Å; N215-E217 PolarHBondContact O-N 3.38Å
216Q96.7Very high94.3Very high95 Ų9546.3 Ų46.344%0.44424%0.243SC..THydrogen-bonded Turntrans55.439.3-170.5-59.6178.839.700112.4A212 V246A212-Q216 VanDerWaalsContact O-CA 3.22Å; A212-Q216 WeakPolarHBondContact O-CA 3.3Å; A212-Q216 PolarHBondContact O-N 3.33Å; Q216-V246 HydrophobicContact CB-CG2 4.27Å; Q216-V246 HydrophobicContact CG-CG2 4.15Å
217E97.4Very high94Very high130 Ų13043.1 Ų43.161%0.60723%0.23SC*.SBendtrans-125.7143.3177.2-68.1177.2174.700109.3A212 N215 I219A212-E217 WeakPolarHBondContact CA-O 3.3Å; A212-E217 WeakPolarHBondContact CB-O 3.49Å; A212-E217 PolarHBondContact O-N 2.91Å; N215-E217 HydrophobicContact CB-CB 4.38Å; N215-E217 HydrophobicContact CB-CG 4.47Å; N215-E217 PolarHBondContact O-N 3.38Å; E217-I219 PolarHBondContact O-N 2.96Å
218T98.2Very high93.6Very high24 Ų2450 Ų5015%0.14727%0.271CS..  trans-65.6131.3171.6-59.50000109.4I241 V242 V243 Q270 E274T218-I241 HydrophobicContact CG2-CD1 3.93Å; T218-I241 HydrophobicContact CG2-CG1 3.92Å; T218-V242 VanDerWaalsContact CA-O 3.28Å; T218-V242 WeakPolarHBondContact CA-O 3.32Å; T218-V243 HydrophobicContact CG2-CG2 3.89Å; T218-Q270 HydrophobicContact CG2-CB 4.44Å; T218-Q270 HydrophobicContact CG2-CG 3.86Å; T218-E274 VanDerWaalsContact CB-OE1 3.29Å; T218-E274 WeakPolarHBondContact CB-OE1 2.94Å; T218-E274 PolarHBondContact OG1-OE1 3.25Å
219I96.9Very high93Very high26 Ų2652.2 Ų52.213%0.13328%0.283CS..EExtended strand (participates in β ladder)trans-116.7125.5178.4-57.4-176000108.6V208 E211 A212 E217 V221 I241 V242V208-I219 HydrophobicContact CG1-CB 4.17Å; V208-I219 HydrophobicContact CG1-CG2 3.89Å; E211-I219 HydrophobicContact CB-CD1 3.79Å; E211-I219 HydrophobicContact CG-CD1 3.59Å; A212-I219 HydrophobicContact CB-CB 4.37Å; A212-I219 HydrophobicContact CB-CD1 3.82Å; A212-I219 HydrophobicContact CB-CG1 3.87Å; A212-I219 VanDerWaalsContact N-CD1 3.31Å; E217-I219 PolarHBondContact O-N 2.96Å; I219-V221 HydrophobicContact CG2-CG2 3.83Å; I219-I241 WeakPolarHBondContact O-CA 3.46Å; I219-V242 PolarHBondContact N-O 3.49Å; I219-V242 PolarHBondContact O-N 2.85Å
220I96.9Very high92.1Very high57 Ų5754.6 Ų54.629%0.29229%0.291SS..EExtended strand (participates in β ladder)trans-104.5127.8167.5-65.3167.8000108.2I241 D266 Q270I220-I241 HydrophobicContact CD1-CD1 4.08Å; I220-I241 HydrophobicContact CG1-CB 4.26Å; I220-I241 HydrophobicContact CG1-CD1 3.6Å; I220-I241 HydrophobicContact CG1-CG1 3.7Å; I220-D266 WeakPolarHBondContact CD1-O 3.45Å; I220-Q270 HydrophobicContact CD1-CB 4.08Å
221V95.4Very high90.9Very high10 Ų1058.2 Ų58.26%0.06131%0.31CS..EExtended strand (participates in β ladder)trans-118.1104.1174.8-177.10000109.1V208 I219 D223 V224 H227 S239 E240V208-V221 HydrophobicContact CB-CG2 4.41Å; V208-V221 HydrophobicContact CG1-CG2 3.7Å; V208-V221 HydrophobicContact CG2-CG2 3.75Å; I219-V221 HydrophobicContact CG2-CG2 3.83Å; V221-D223 VanDerWaalsContact C-N 3.28Å; V221-D223 PolarHBondContact O-N 3.45Å; V221-V224 HydrophobicContact CB-CG1 4.3Å; V221-V224 HydrophobicContact CG1-CB 4.36Å; V221-V224 HydrophobicContact CG1-CG1 3.9Å; V221-H227 HydrophobicContact CG1-CB 3.77Å; V221-S239 CarbonylContact O-C 3.49Å; V221-S239 WeakPolarHBondContact O-CA 3.43Å; V221-S239 WeakPolarHBondContact O-CB 3.41Å; V221-E240 PolarHBondContact N-O 3.39Å; V221-E240 PolarHBondContact O-N 3.35Å
222A95.4Very high89.3Confident38 Ų3859.8 Ų59.831%0.31433%0.327SS..SBendtrans-67.1-25.9-179.700000113.9T262 D263A222-T262 CarbonylContact O-C 3.58Å; A222-T262 WeakPolarHBondContact O-CA 3.1Å; A222-T262 WeakPolarHBondContact O-CB 3.47Å; A222-D263 HydrophobicContact CB-CB 4.07Å; A222-D263 VanDerWaalsContact CB-OD1 3.26Å; A222-D263 WeakPolarHBondContact CB-OD1 3.38Å; A222-D263 PolarHBondContact O-N 2.85Å
223D93.5Very high87.5Confident26 Ų2661.4 Ų61.414%0.13934%0.338CS..  trans-146.799.1175.9-173.7-18.7000109.7V221 T225 K226 H227 M238V221-D223 VanDerWaalsContact C-N 3.28Å; V221-D223 PolarHBondContact O-N 3.45Å; D223-T225 PolarHBondContact O-N 3.5Å; D223-T225 WeakPolarHBondContact OD1-CB 3.38Å; D223-T225 PolarHBondContact OD1-N 2.81Å; D223-T225 VanDerWaalsContact OD1-N 3.08Å; D223-T225 PolarHBondContact OD1-OG1 3.36Å; D223-K226 HydrophobicContact CB-CB 4.34Å; D223-K226 HydrophobicContact CB-CD 4.12Å; D223-K226 HydrophobicContact CB-CG 4.27Å; D223-K226 PolarHBondContact O-N 3.33Å; D223-K226 WeakPolarHBondContact OD2-CD 3.45Å; D223-K226 WeakPolarHBondContact OD2-CE 3.47Å; D223-K226 IonicContact OD2-NZ 3.75Å; D223-K226 PolarHBondContact OD2-NZ 2.81Å; D223-H227 PolarHBondContact O-N 2.83Å; D223-M238 CarbonylContact C-O 3.45Å; D223-M238 WeakPolarHBondContact CA-O 3.45Å
224V89.3Confident86Confident0 Ų063.8 Ų63.80%035%0.35CS..G310 helixtrans-61.7-28.4-176.7-60.90000112.2V221 K226 H227 Y230 A237 M238 E240V221-V224 HydrophobicContact CB-CG1 4.3Å; V221-V224 HydrophobicContact CG1-CB 4.36Å; V221-V224 HydrophobicContact CG1-CG1 3.9Å; V224-K226 PolarHBondContact O-N 3.44Å; V224-H227 PolarHBondContact O-N 2.86Å; V224-H227 VanDerWaalsContact O-N 3.12Å; V224-Y230 HydrophobicContact CB-CD1 4.39Å; V224-Y230 HydrophobicContact CB-CD2 3.82Å; V224-Y230 HydrophobicContact CB-CE1 4.21Å; V224-Y230 HydrophobicContact CB-CE2 3.66Å; V224-Y230 HydrophobicContact CB-CG 4.21Å; V224-Y230 HydrophobicContact CG1-CD2 4.45Å; V224-Y230 HydrophobicContact CG1-CE2 4.18Å; V224-Y230 HydrophobicContact CG2-CE1 4Å; V224-Y230 HydrophobicContact CG2-CE2 4Å; V224-Y230 WeakPolarHBondContact O-CB 3.45Å; V224-Y230 WeakPolarHBondContact O-CD1 3.49Å; V224-A237 WeakPolarHBondContact CG2-O 3.14Å; V224-M238 PolarHBondContact N-O 3.06Å; V224-E240 HydrophobicContact CG1-CB 3.76Å
225T86.8Confident84.3Confident93 Ų9367 Ų6757%0.57137%0.37SS*.G310 helixtrans-67.8-17.2178.277.40000112.8D223 M238D223-T225 PolarHBondContact O-N 3.5Å; D223-T225 WeakPolarHBondContact OD1-CB 3.38Å; D223-T225 PolarHBondContact OD1-N 2.81Å; D223-T225 VanDerWaalsContact OD1-N 3.08Å; D223-T225 PolarHBondContact OD1-OG1 3.36Å; T225-M238 HydrophobicContact CG2-CE 4.23Å; T225-M238 HydrophobicContact CG2-SD 4.33Å
226K87.9Confident83.3Confident160 Ų16064.6 Ų64.670%0.69636%0.362SS*.G310 helixtrans-102.2-6.6176.6-64.5-179.3-177.2127.20113.4D223 V224 V228D223-K226 HydrophobicContact CB-CB 4.34Å; D223-K226 HydrophobicContact CB-CD 4.12Å; D223-K226 HydrophobicContact CB-CG 4.27Å; D223-K226 PolarHBondContact O-N 3.33Å; D223-K226 WeakPolarHBondContact OD2-CD 3.45Å; D223-K226 WeakPolarHBondContact OD2-CE 3.47Å; D223-K226 IonicContact OD2-NZ 3.75Å; D223-K226 PolarHBondContact OD2-NZ 2.81Å; V224-K226 PolarHBondContact O-N 3.44Å; K226-V228 PolarHBondContact O-N 2.98Å
227H86.1Confident82.7Confident47 Ų4760.3 Ų60.322%0.21834%0.343CS..  trans-77.8121.3-178.9-172.963000110.9E211 V221 D223 V224 N229 Y230E211-H227 IonicContact OE2-CE1 3.18Å; E211-H227 IonicContact OE2-NE2 2.68Å; E211-H227 PolarHBondContact OE2-NE2 3.16Å; V221-H227 HydrophobicContact CG1-CB 3.77Å; D223-H227 PolarHBondContact O-N 2.83Å; V224-H227 PolarHBondContact O-N 2.86Å; V224-H227 VanDerWaalsContact O-N 3.12Å; H227-N229 PolarHBondContact O-N 2.83Å; H227-Y230 VanDerWaalsContact O-CB 3.23Å; H227-Y230 WeakPolarHBondContact O-CB 3.39Å; H227-Y230 PolarHBondContact O-N 2.94Å
228V82.3Confident82.4Confident152 Ų15257 Ų5792%0.92133%0.328SS*.THydrogen-bonded Turntrans-60.7-32.3-171.1173.90000112.5K226K226-V228 PolarHBondContact O-N 2.98Å
229N82.4Confident82.1Confident48 Ų4855.8 Ų55.826%0.25732%0.321SS..THydrogen-bonded Turntrans-97.39.1-178.1-16228.6000113G205 G207 E211 H227G205-N229 PolarHBondContact O-ND2 2.85Å; G207-N229 WeakPolarHBondContact CA-O 3.48Å; G207-N229 PolarHBondContact N-O 2.93Å; E211-N229 PolarHBondContact OE2-ND2 3.22Å; H227-N229 PolarHBondContact O-N 2.83Å
230Y73.2Confident82Confident52 Ų5255 Ų5520%0.20432%0.317CS..  trans-64.8134.4-175.8-177.3-123.5000112.5V208 V224 H227 D234V208-Y230 HydrophobicContact CG2-CD2 4.43Å; V224-Y230 HydrophobicContact CB-CD1 4.39Å; V224-Y230 HydrophobicContact CB-CD2 3.82Å; V224-Y230 HydrophobicContact CB-CE1 4.21Å; V224-Y230 HydrophobicContact CB-CE2 3.66Å; V224-Y230 HydrophobicContact CB-CG 4.21Å; V224-Y230 HydrophobicContact CG1-CD2 4.45Å; V224-Y230 HydrophobicContact CG1-CE2 4.18Å; V224-Y230 HydrophobicContact CG2-CE1 4Å; V224-Y230 HydrophobicContact CG2-CE2 4Å; V224-Y230 WeakPolarHBondContact O-CB 3.45Å; V224-Y230 WeakPolarHBondContact O-CD1 3.49Å; H227-Y230 VanDerWaalsContact O-CB 3.23Å; H227-Y230 WeakPolarHBondContact O-CB 3.39Å; H227-Y230 PolarHBondContact O-N 2.94Å; Y230-D234 PolarHBondContact OH-O 2.03Å
231I68.8Low81.9Confident76 Ų7652.3 Ų52.339%0.3930%0.303SS..  trans-109.4109.6168.7-61.8177.8000106K206 C233K206-I231 HydrophobicContact CB-CD1 3.75Å; I231-C233 PolarHBondContact O-N 2.88Å; I231-C233 VanDerWaalsContact O-N 3.08Å
232S62.2Low81.9Confident83 Ų8351.8 Ų51.858%0.5830%0.3SS*.  trans-70.8106.4176.2-176.80000109.7
233C59.1Low82Confident34 Ų3450.1 Ų50.123%0.2329%0.286CS..SBendtrans-106.3-44.6172.1-46.20000110.3C199 I231C199-C233 HydrophobicContact CB-CB 3.97Å; C199-C233 WeakPolarHBondContact CB-SG 3.27Å; C199-C233 WeakPolarHBondContact SG-CB 2.99Å; C199-C233 CovalentContact SG-SG 2.03Å; C199-C233 PolarHBondContact SG-SG 3.46Å; I231-C233 PolarHBondContact O-N 2.88Å; I231-C233 VanDerWaalsContact O-N 3.08Å
234D64Low82.2Confident51 Ų5149.7 Ų49.727%0.27328%0.284SS..  trans-104.2126.5168.9-168.6-9.4000110Y230 A236Y230-D234 PolarHBondContact OH-O 2.03Å; D234-A236 PolarHBondContact O-N 3.17Å; D234-A236 WeakPolarHBondContact OD1-CB 3.36Å; D234-A236 PolarHBondContact OD1-N 2.9Å
235S61.1Low82.5Confident116 Ų11649.7 Ų49.781%0.81128%0.284SS*.SBendtrans-76.4-9.9176.157.70000113.8
236A75.6Confident82.9Confident38 Ų3847.6 Ų47.631%0.31427%0.271SS..SBendtrans-93.8-21-176.400000114.2D234D234-A236 PolarHBondContact O-N 3.17Å; D234-A236 WeakPolarHBondContact OD1-CB 3.36Å; D234-A236 PolarHBondContact OD1-N 2.9Å
237A84.8Confident83.1Confident5 Ų543 Ų434%0.04125%0.251CS..  trans-69.9133.6178.900000111.1V224 D258V224-A237 WeakPolarHBondContact CG2-O 3.14Å; A237-D258 HydrophobicContact CB-CB 3.94Å
238M90Very high83.3Confident60 Ų6047.8 Ų47.830%0.29628%0.279SS..SBendtrans-120.4-32.2179.6-69.3-56.8-62.300111.8D223 V224 T225 S259 R260 T262D223-M238 CarbonylContact C-O 3.45Å; D223-M238 WeakPolarHBondContact CA-O 3.45Å; V224-M238 PolarHBondContact N-O 3.06Å; T225-M238 HydrophobicContact CG2-CE 4.23Å; T225-M238 HydrophobicContact CG2-SD 4.33Å; M238-S259 PolarHBondContact N-O 3.23Å; M238-R260 WeakPolarHBondContact CG-O 3.37Å; M238-T262 HydrophobicContact CB-CG2 4.05Å; M238-T262 HydrophobicContact CE-CG2 3.69Å
239S93.3Very high83.7Confident0 Ų048 Ų480%027%0.274CS..EExtended strand (participates in β ladder)trans-135.1157.4167.161.20000110.6V221 S259 L261 D264V221-S239 CarbonylContact O-C 3.49Å; V221-S239 WeakPolarHBondContact O-CA 3.43Å; V221-S239 WeakPolarHBondContact O-CB 3.41Å; S239-S259 PolarHBondContact N-O 3.03Å; S239-S259 VanDerWaalsContact N-O 3.17Å; S239-S259 PolarHBondContact O-N 3.37Å; S239-L261 VanDerWaalsContact CB-O 3.27Å; S239-L261 WeakPolarHBondContact CB-O 3.33Å; S239-L261 PolarHBondContact N-O 2.93Å; S239-L261 PolarHBondContact OG-O 3.19Å; S239-D264 WeakPolarHBondContact OG-CB 3.37Å; S239-D264 PolarHBondContact OG-N 2.92Å
240E93.2Very high84.2Confident9 Ų952.3 Ų52.34%0.04229%0.293CS..EExtended strand (participates in β ladder)trans-143.4140.4-173.7-172.3-177163.900109.4V208 V221 V224 V242 L257V208-E240 WeakPolarHBondContact CB-OE1 3.17Å; V208-E240 VanDerWaalsContact CB-OE2 3.29Å; V208-E240 WeakPolarHBondContact CB-OE2 3.25Å; V208-E240 HydrophobicContact CG1-CG 4.34Å; V208-E240 WeakPolarHBondContact CG2-OE2 3.25Å; V221-E240 PolarHBondContact N-O 3.39Å; V221-E240 PolarHBondContact O-N 3.35Å; V224-E240 HydrophobicContact CG1-CB 3.76Å; E240-V242 HydrophobicContact CG-CG2 3.92Å; E240-V242 WeakPolarHBondContact OE1-CG2 3.34Å; E240-L257 CarbonylContact C-O 3.39Å; E240-L257 WeakPolarHBondContact CA-O 3.23Å
241I95.4Very high85.2Confident0 Ų050.4 Ų50.40%029%0.286CS..EExtended strand (participates in β ladder)trans-123.5127.4162.5-172.5176.1000110T218 I219 I220 V243 L257 Y265 Q270 L273T218-I241 HydrophobicContact CG2-CD1 3.93Å; T218-I241 HydrophobicContact CG2-CG1 3.92Å; I219-I241 WeakPolarHBondContact O-CA 3.46Å; I220-I241 HydrophobicContact CD1-CD1 4.08Å; I220-I241 HydrophobicContact CG1-CB 4.26Å; I220-I241 HydrophobicContact CG1-CD1 3.6Å; I220-I241 HydrophobicContact CG1-CG1 3.7Å; I241-V243 HydrophobicContact CD1-CG2 4.45Å; I241-V243 HydrophobicContact CG1-CG2 4.39Å; I241-L257 HydrophobicContact CG2-CB 3.78Å; I241-L257 HydrophobicContact CG2-CD1 4.15Å; I241-L257 HydrophobicContact CG2-CG 4.49Å; I241-L257 PolarHBondContact N-O 3.08Å; I241-L257 PolarHBondContact O-N 3.42Å; I241-L257 VanDerWaalsContact O-N 3.09Å; I241-Y265 HydrophobicContact CB-CD1 4.31Å; I241-Y265 HydrophobicContact CB-CD2 3.87Å; I241-Y265 HydrophobicContact CB-CE2 4.36Å; I241-Y265 HydrophobicContact CB-CG 3.84Å; I241-Y265 HydrophobicContact CG2-CD1 3.58Å; I241-Y265 HydrophobicContact CG2-CD2 3.8Å; I241-Y265 HydrophobicContact CG2-CE1 3.73Å; I241-Y265 HydrophobicContact CG2-CE2 3.95Å; I241-Y265 HydrophobicContact CG2-CG 3.61Å; I241-Q270 HydrophobicContact CD1-CB 4.11Å; I241-L273 HydrophobicContact CD1-CD1 3.84Å; I241-L273 HydrophobicContact CG2-CD1 3.74Å
242V95.7Very high86.4Confident0 Ų048 Ų480%028%0.275CS..EExtended strand (participates in β ladder)trans-117.1123.1176.9-175.10000110V208 A212 T218 I219 E240 V254 L255V208-V242 HydrophobicContact CB-CG2 4.27Å; V208-V242 HydrophobicContact CG1-CB 4.35Å; V208-V242 HydrophobicContact CG1-CG2 3.63Å; A212-V242 HydrophobicContact CB-CB 3.79Å; A212-V242 HydrophobicContact CB-CG1 3.52Å; T218-V242 VanDerWaalsContact CA-O 3.28Å; T218-V242 WeakPolarHBondContact CA-O 3.32Å; I219-V242 PolarHBondContact N-O 3.49Å; I219-V242 PolarHBondContact O-N 2.85Å; E240-V242 HydrophobicContact CG-CG2 3.92Å; E240-V242 WeakPolarHBondContact OE1-CG2 3.34Å; V242-V254 HydrophobicContact CG1-CB 3.58Å; V242-V254 HydrophobicContact CG1-CG1 3.98Å; V242-V254 HydrophobicContact CG1-CG2 3.85Å; V242-L255 CarbonylContact C-O 3.53Å; V242-L255 WeakPolarHBondContact CA-O 3.44Å
243V97.8Very high87.9Confident3 Ų344 Ų442%0.01825%0.247CC..EExtended strand (participates in β ladder)trans-110.1118.6178.7-175.20000110.2T218 I241 V254 L255 L273 E274 V277T218-V243 HydrophobicContact CG2-CG2 3.89Å; I241-V243 HydrophobicContact CD1-CG2 4.45Å; I241-V243 HydrophobicContact CG1-CG2 4.39Å; V243-V254 WeakPolarHBondContact O-CA 3.37Å; V243-L255 HydrophobicContact CB-CB 4.31Å; V243-L255 PolarHBondContact N-O 2.85Å; V243-L255 PolarHBondContact O-N 2.86Å; V243-L273 HydrophobicContact CG2-CB 3.88Å; V243-E274 HydrophobicContact CG1-CG 3.86Å; V243-V277 HydrophobicContact CB-CG2 4.18Å; V243-V277 HydrophobicContact CG1-CB 4.18Å; V243-V277 HydrophobicContact CG1-CG1 4.49Å; V243-V277 HydrophobicContact CG1-CG2 3.79Å
244P97.6Very high89.6Confident17 Ų1742.4 Ų42.411%0.1124%0.236CC..EExtended strand (participates in β ladder)trans-68.7135.5178.429.7-35.9000111.8V246P244-V246 HydrophobicContact CB-CG2 4.36Å
245M95.6Very high91.1Very high0 Ų040 Ų400%022%0.224CC..EExtended strand (participates in β ladder)trans-99.996.3177.2-60.2171.757.900109F180 V252 G253 V277 L280 L281 W286F180-M245 HydrophobicContact CD1-CE 4.37Å; F180-M245 HydrophobicContact CD1-SD 3.74Å; F180-M245 HydrophobicContact CE1-SD 4.28Å; M245-V252 HydrophobicContact CB-CB 4.48Å; M245-V252 WeakPolarHBondContact O-CB 3.13Å; M245-V252 PolarHBondContact O-N 3.42Å; M245-G253 WeakPolarHBondContact CA-O 3.21Å; M245-G253 WeakPolarHBondContact CB-O 3.14Å; M245-G253 PolarHBondContact N-O 3.41Å; M245-G253 PolarHBondContact O-N 3.24Å; M245-V277 HydrophobicContact CB-CG1 4.22Å; M245-V277 HydrophobicContact CG-CG1 3.76Å; M245-V277 HydrophobicContact CG-CG2 4.38Å; M245-L280 HydrophobicContact CE-CD2 4.38Å; M245-L281 HydrophobicContact CB-CD1 4.17Å; M245-L281 HydrophobicContact CB-CD2 4.19Å; M245-L281 HydrophobicContact CB-CG 4.49Å; M245-L281 HydrophobicContact CE-CD2 3.92Å; M245-W286 HydrophobicContact CE-CD2 3.68Å; M245-W286 VanDerWaalsContact CE-CE2 3.42Å; M245-W286 HydrophobicContact CE-CE3 3.96Å; M245-W286 HydrophobicContact CE-CG 4.38Å; M245-W286 HydrophobicContact CE-CH2 3.79Å; M245-W286 HydrophobicContact CE-CZ2 3.53Å; M245-W286 HydrophobicContact CE-CZ3 4Å
246V94.9Very high92.5Very high48 Ų4834.8 Ų34.829%0.29119%0.187SC..EExtended strand (participates in β ladder)trans-112.9121.6-178.8-176.70000110.1Q216 P244 Q250 L251 L281Q216-V246 HydrophobicContact CB-CG2 4.27Å; Q216-V246 HydrophobicContact CG-CG2 4.15Å; P244-V246 HydrophobicContact CB-CG2 4.36Å; V246-Q250 CarbonylContact C-O 3.58Å; V246-Q250 WeakPolarHBondContact CA-O 3.25Å; V246-L251 HydrophobicContact CG2-CD1 4.24Å; V246-L281 WeakPolarHBondContact O-CD1 3.36Å
247K92.1Very high93.2Very high63 Ų6334.7 Ų34.727%0.27418%0.18SC..EExtended strand (participates in β ladder)trans-123.5128.1178.3-170.5172.3-178.5170.60109.4N249 Q250 V252 L281 S284K247-N249 VanDerWaalsContact C-N 3.29Å; K247-N249 PolarHBondContact O-N 2.92Å; K247-Q250 PolarHBondContact N-O 3.42Å; K247-Q250 WeakPolarHBondContact O-CB 3.28Å; K247-Q250 PolarHBondContact O-N 3.22Å; K247-V252 HydrophobicContact CB-CG2 3.83Å; K247-L281 HydrophobicContact CB-CD1 4.46Å; K247-L281 HydrophobicContact CB-CD2 4.26Å; K247-L281 HydrophobicContact CD-CB 4.44Å; K247-L281 HydrophobicContact CD-CD2 4.46Å; K247-L281 VanDerWaalsContact CE-O 3.29Å; K247-L281 WeakPolarHBondContact CE-O 3.12Å; K247-L281 PolarHBondContact NZ-O 3.04Å; K247-S284 PolarHBondContact NZ-O 3.45Å; K247-S284 VanDerWaalsContact NZ-O 3.12Å
248N90.3Very high93.4Very high149 Ų14937.6 Ų37.680%0.79720%0.195SC*.THydrogen-bonded Turntrans52.343.2-176.9-55.7-33.9000113.4Q250N248-Q250 PolarHBondContact O-N 2.8Å
249N91.3Very high93.3Very high156 Ų15635.3 Ų35.383%0.83419%0.185SC*.THydrogen-bonded Turntrans60.817.1-175.7-64.743.3000114.8K247K247-N249 VanDerWaalsContact C-N 3.29Å; K247-N249 PolarHBondContact O-N 2.92Å
250Q92.5Very high93.1Very high138 Ų13844.5 Ų44.565%0.64522%0.22SC*.EExtended strand (participates in β ladder)trans-113.6129.3174-174-179.9-24.700109.7V246 K247 N248 V252V246-Q250 CarbonylContact C-O 3.58Å; V246-Q250 WeakPolarHBondContact CA-O 3.25Å; K247-Q250 PolarHBondContact N-O 3.42Å; K247-Q250 WeakPolarHBondContact O-CB 3.28Å; K247-Q250 PolarHBondContact O-N 3.22Å; N248-Q250 PolarHBondContact O-N 2.8Å; Q250-V252 PolarHBondContact O-N 3.01Å
251L94.5Very high93.1Very high13 Ų1349.1 Ų49.17%0.06825%0.245CC..EExtended strand (participates in β ladder)trans-63.6125.7169.2-179.271.3000109.2F183 L204 A213 V246 G253F183-L251 HydrophobicContact CB-CD2 4.07Å; F183-L251 HydrophobicContact CB-CG 4.14Å; F183-L251 HydrophobicContact CD1-CB 4.24Å; F183-L251 HydrophobicContact CD1-CD2 3.95Å; F183-L251 HydrophobicContact CD1-CG 4.24Å; F183-L251 HydrophobicContact CD2-CD2 4.07Å; F183-L251 HydrophobicContact CE1-CD2 4.41Å; F183-L251 HydrophobicContact CG-CD2 3.76Å; F183-L251 HydrophobicContact CG-CG 4.22Å; L204-L251 HydrophobicContact CD2-CD2 4.21Å; A213-L251 HydrophobicContact CB-CD2 3.87Å; V246-L251 HydrophobicContact CG2-CD1 4.24Å; L251-G253 VanDerWaalsContact CD1-O 3.32Å; L251-G253 WeakPolarHBondContact CD1-O 3.2Å
252V93.5Very high93Very high24 Ų2452.8 Ų52.815%0.14527%0.267CS..EExtended strand (participates in β ladder)trans-104.3-29.7177.3178.90000110.6L182 F183 M245 K247 Q250 L281 W286L182-V252 WeakPolarHBondContact CA-O 3.42Å; F183-V252 PolarHBondContact N-O 3.3Å; M245-V252 HydrophobicContact CB-CB 4.48Å; M245-V252 WeakPolarHBondContact O-CB 3.13Å; M245-V252 PolarHBondContact O-N 3.42Å; K247-V252 HydrophobicContact CB-CG2 3.83Å; Q250-V252 PolarHBondContact O-N 3.01Å; V252-L281 HydrophobicContact CG2-CD2 4.5Å; V252-W286 HydrophobicContact CG1-CB 3.25Å; V252-W286 HydrophobicContact CG1-CD2 4.44Å; V252-W286 HydrophobicContact CG1-CG 3.82Å
253G93.9Very high93Very high0 Ų058.5 Ų58.50%030%0.297CS..EExtended strand (participates in β ladder)trans166-164.6-174.300000112.1Y181 M245 L251Y181-G253 CarbonylContact O-C 3.59Å; Y181-G253 WeakPolarHBondContact O-CA 3.29Å; M245-G253 WeakPolarHBondContact CA-O 3.21Å; M245-G253 WeakPolarHBondContact CB-O 3.14Å; M245-G253 PolarHBondContact N-O 3.41Å; M245-G253 PolarHBondContact O-N 3.24Å; L251-G253 VanDerWaalsContact CD1-O 3.32Å; L251-G253 WeakPolarHBondContact CD1-O 3.2Å
254V95Very high92.9Very high0 Ų061.8 Ų61.80%032%0.315CS..EExtended strand (participates in β ladder)trans-134.9144.2170.2-58.40000110F180 Y181 L188 C209 A213 V242 V243F180-V254 WeakPolarHBondContact CA-O 3.35Å; Y181-V254 HydrophobicContact CD2-CG2 4.18Å; Y181-V254 HydrophobicContact CG-CG2 4.36Å; Y181-V254 PolarHBondContact N-O 3.47Å; Y181-V254 PolarHBondContact O-N 3.49Å; L188-V254 HydrophobicContact CD1-CG1 4.41Å; L188-V254 HydrophobicContact CD1-CG2 4Å; L188-V254 HydrophobicContact CD2-CG1 4.45Å; L188-V254 HydrophobicContact CD2-CG2 4.45Å; C209-V254 HydrophobicContact CB-CG2 4.33Å; A213-V254 HydrophobicContact CB-CG1 3.79Å; V242-V254 HydrophobicContact CG1-CB 3.58Å; V242-V254 HydrophobicContact CG1-CG1 3.98Å; V242-V254 HydrophobicContact CG1-CG2 3.85Å; V243-V254 WeakPolarHBondContact O-CA 3.37Å
255L94.1Very high92.9Very high2 Ų262.5 Ų62.51%0.0132%0.316CS..EExtended strand (participates in β ladder)trans-84.9129.4160.616665.3000107.2P178 F180 V242 V243 L257 L273 F276 V277P178-L255 HydrophobicContact CB-CD1 3.58Å; F180-L255 HydrophobicContact CD1-CB 4.31Å; F180-L255 HydrophobicContact CD1-CD1 4.17Å; F180-L255 HydrophobicContact CE1-CB 4.16Å; F180-L255 HydrophobicContact CE1-CD1 3.66Å; F180-L255 HydrophobicContact CE1-CG 4.44Å; F180-L255 HydrophobicContact CZ-CD1 3.93Å; V242-L255 CarbonylContact C-O 3.53Å; V242-L255 WeakPolarHBondContact CA-O 3.44Å; V243-L255 HydrophobicContact CB-CB 4.31Å; V243-L255 PolarHBondContact N-O 2.85Å; V243-L255 PolarHBondContact O-N 2.86Å; L255-L257 HydrophobicContact CD1-CD2 4.42Å; L255-L257 HydrophobicContact CD1-CG 4.33Å; L255-L257 HydrophobicContact CG-CG 4.44Å; L255-L273 HydrophobicContact CD2-CD2 4.09Å; L255-F276 HydrophobicContact CD2-CD1 3.91Å; L255-F276 HydrophobicContact CD2-CE1 4.07Å; L255-V277 HydrophobicContact CB-CG2 3.91Å; L255-V277 HydrophobicContact CD2-CG2 3.68Å; L255-V277 HydrophobicContact CG-CG2 4.47Å
256D91.9Very high92.9Very high6 Ų666.4 Ų66.43%0.03234%0.336CS..EExtended strand (participates in β ladder)trans-124.7127-175.8175.237.7000109.9S179 Y181S179-D256 PolarHBondContact N-O 2.95Å; S179-D256 PolarHBondContact O-N 3.09Å; Y181-D256 HydrophobicContact CD2-CB 4.13Å; Y181-D256 HydrophobicContact CE2-CB 4.15Å; Y181-D256 WeakPolarHBondContact CE2-OD2 3.42Å
257L90.4Very high93.1Very high35 Ų3567.7 Ų67.718%0.18335%0.352CS..EExtended strand (participates in β ladder)trans-133.8114.7-177.5-68.9-180000110.1P178 E240 I241 L255 Y265 L273P178-L257 HydrophobicContact CB-CD2 3.68Å; E240-L257 CarbonylContact C-O 3.39Å; E240-L257 WeakPolarHBondContact CA-O 3.23Å; I241-L257 HydrophobicContact CG2-CB 3.78Å; I241-L257 HydrophobicContact CG2-CD1 4.15Å; I241-L257 HydrophobicContact CG2-CG 4.49Å; I241-L257 PolarHBondContact N-O 3.08Å; I241-L257 PolarHBondContact O-N 3.42Å; I241-L257 VanDerWaalsContact O-N 3.09Å; L255-L257 HydrophobicContact CD1-CD2 4.42Å; L255-L257 HydrophobicContact CD1-CG 4.33Å; L255-L257 HydrophobicContact CG-CG 4.44Å; L257-Y265 HydrophobicContact CB-CE1 4.45Å; L257-Y265 WeakPolarHBondContact O-CE2 3.19Å; L257-Y265 PolarHBondContact O-OH 3.24Å; L257-L273 HydrophobicContact CD1-CD1 3.64Å; L257-L273 HydrophobicContact CD1-CD2 3.49Å; L257-L273 VanDerWaalsContact CD1-CD2 3.49Å; L257-L273 HydrophobicContact CD1-CG 4.23Å
258D88.3Confident93.3Very high66 Ų6669.5 Ų69.535%0.35336%0.364SS..EExtended strand (participates in β ladder)trans-97146.8173.9-65.6-64.6000112A237 Y265A237-D258 HydrophobicContact CB-CB 3.94Å; D258-Y265 PolarHBondContact O-OH 3.48Å
259S88.7Confident93.7Very high13 Ų1365.1 Ų65.19%0.09134%0.34CS..EExtended strand (participates in β ladder)trans-126.3145.6168.5178.20000111.8M238 S239 L261 D264 Y265M238-S259 PolarHBondContact N-O 3.23Å; S239-S259 PolarHBondContact N-O 3.03Å; S239-S259 VanDerWaalsContact N-O 3.17Å; S239-S259 PolarHBondContact O-N 3.37Å; S259-L261 PolarHBondContact O-N 3.45Å; S259-L261 PolarHBondContact OG-N 3.07Å; S259-D264 VanDerWaalsContact CB-OD2 3.23Å; S259-D264 WeakPolarHBondContact CB-OD2 3.22Å; S259-D264 WeakPolarHBondContact OG-CB 3.3Å; S259-D264 VanDerWaalsContact OG-CG 3.28Å; S259-D264 PolarHBondContact OG-OD2 3.15Å; S259-Y265 PolarHBondContact N-OH 2.53Å
260R88.5Confident94Very high193 Ų19360.6 Ų60.673%0.72831%0.314SS*.SBendtrans-76.7-7171.4-61.1-174.3-175.41715.5113M238M238-R260 WeakPolarHBondContact CG-O 3.37Å
261L92.4Very high94.3Very high106 Ų10658.4 Ų58.456%0.55530%0.304SS*.SBendtrans-98.6147.8175.8-58.2179.5000109.3S239 S259 D264S239-L261 VanDerWaalsContact CB-O 3.27Å; S239-L261 WeakPolarHBondContact CB-O 3.33Å; S239-L261 PolarHBondContact N-O 2.93Å; S239-L261 PolarHBondContact OG-O 3.19Å; S259-L261 PolarHBondContact O-N 3.45Å; S259-L261 PolarHBondContact OG-N 3.07Å; L261-D264 HydrophobicContact CB-CB 4.01Å
262T94.5Very high94.5Very high76 Ų7664.6 Ų64.647%0.46633%0.328SS..THydrogen-bonded Turntrans-77.4145.7164.952.60000109.3A222 M238 D264A222-T262 CarbonylContact O-C 3.58Å; A222-T262 WeakPolarHBondContact O-CA 3.1Å; A222-T262 WeakPolarHBondContact O-CB 3.47Å; M238-T262 HydrophobicContact CB-CG2 4.05Å; M238-T262 HydrophobicContact CE-CG2 3.69Å; T262-D264 VanDerWaalsContact C-N 3.31Å; T262-D264 PolarHBondContact O-N 3.32Å
263D95.4Very high94.7Very high120 Ų12065 Ų6564%0.64233%0.328SS*.THydrogen-bonded Turntrans59.438173.4-154.739.5000113.1A222A222-D263 HydrophobicContact CB-CB 4.07Å; A222-D263 VanDerWaalsContact CB-OD1 3.26Å; A222-D263 WeakPolarHBondContact CB-OD1 3.38Å; A222-D263 PolarHBondContact O-N 2.85Å
264D96.3Very high94.8Very high72 Ų7268.6 Ų68.639%0.38535%0.345SS..  trans-87.5-10.4-173.8-154.235.1000114S239 S259 L261 T262S239-D264 WeakPolarHBondContact OG-CB 3.37Å; S239-D264 PolarHBondContact OG-N 2.92Å; S259-D264 VanDerWaalsContact CB-OD2 3.23Å; S259-D264 WeakPolarHBondContact CB-OD2 3.22Å; S259-D264 WeakPolarHBondContact OG-CB 3.3Å; S259-D264 VanDerWaalsContact OG-CG 3.28Å; S259-D264 PolarHBondContact OG-OD2 3.15Å; L261-D264 HydrophobicContact CB-CB 4.01Å; T262-D264 VanDerWaalsContact C-N 3.31Å; T262-D264 PolarHBondContact O-N 3.32Å
265Y96.9Very high95Very high32 Ų3273.2 Ų73.213%0.12537%0.365CS..  trans-118.6135.4-179.4-56.9-66.4000111I241 L257 D258 S259 D269I241-Y265 HydrophobicContact CB-CD1 4.31Å; I241-Y265 HydrophobicContact CB-CD2 3.87Å; I241-Y265 HydrophobicContact CB-CE2 4.36Å; I241-Y265 HydrophobicContact CB-CG 3.84Å; I241-Y265 HydrophobicContact CG2-CD1 3.58Å; I241-Y265 HydrophobicContact CG2-CD2 3.8Å; I241-Y265 HydrophobicContact CG2-CE1 3.73Å; I241-Y265 HydrophobicContact CG2-CE2 3.95Å; I241-Y265 HydrophobicContact CG2-CG 3.61Å; L257-Y265 HydrophobicContact CB-CE1 4.45Å; L257-Y265 WeakPolarHBondContact O-CE2 3.19Å; L257-Y265 PolarHBondContact O-OH 3.24Å; D258-Y265 PolarHBondContact O-OH 3.48Å; S259-Y265 PolarHBondContact N-OH 2.53Å; Y265-D269 WeakPolarHBondContact CA-OD2 3.42Å; Y265-D269 HydrophobicContact CD1-CB 4.32Å
266D96.7Very high95.1Very high82 Ų8277.5 Ų77.544%0.43938%0.384SS..  trans-127.8-169.5178.575.619.6000113.2I220 I268 D269 Q270I220-D266 WeakPolarHBondContact CD1-O 3.45Å; D266-I268 VanDerWaalsContact C-N 3.26Å; D266-I268 PolarHBondContact O-N 3.08Å; D266-I268 WeakPolarHBondContact OD1-CA 3.29Å; D266-I268 WeakPolarHBondContact OD1-CB 3.28Å; D266-I268 PolarHBondContact OD1-N 3.25Å; D266-D269 PolarHBondContact N-OD2 3.03Å; D266-D269 PolarHBondContact O-N 2.83Å; D266-D269 PolarHBondContact OD1-N 2.76Å; D266-Q270 PolarHBondContact O-N 3.42Å; D266-Q270 VanDerWaalsContact O-N 3.1Å
267A97.5Very high95.2Very high75 Ų7577.5 Ų77.562%0.6238%0.384SS*.Hα-helixtrans-65.5-27.2-179.400000113.6E271A267-E271 PolarHBondContact O-N 3.22Å; A267-E271 VanDerWaalsContact O-N 3.1Å
268I97.9Very high95.5Very high101 Ų10178.6 Ų78.652%0.51840%0.398SS..Hα-helixtrans-70.6-45.3175.4-61.4178000108.9D266 Q270 E271 Y272D266-I268 VanDerWaalsContact C-N 3.26Å; D266-I268 PolarHBondContact O-N 3.08Å; D266-I268 WeakPolarHBondContact OD1-CA 3.29Å; D266-I268 WeakPolarHBondContact OD1-CB 3.28Å; D266-I268 PolarHBondContact OD1-N 3.25Å; I268-Q270 VanDerWaalsContact C-N 3.34Å; I268-Q270 PolarHBondContact O-N 3.17Å; I268-E271 PolarHBondContact O-N 3.45Å; I268-Y272 HydrophobicContact CG2-CD2 3.72Å; I268-Y272 HydrophobicContact CG2-CE2 3.77Å; I268-Y272 VanDerWaalsContact O-CD2 3.32Å; I268-Y272 WeakPolarHBondContact O-CD2 3.35Å; I268-Y272 PolarHBondContact O-N 2.82Å; I268-Y272 VanDerWaalsContact O-N 3.1Å
269D97.4Very high95.9Very high57 Ų5779.3 Ų79.331%0.30541%0.405SS..Hα-helixtrans-58.1-48.7176.8-61.4-57.3000110.9Y265 D266 E271 Y272 L273Y265-D269 WeakPolarHBondContact CA-OD2 3.42Å; Y265-D269 HydrophobicContact CD1-CB 4.32Å; D266-D269 PolarHBondContact N-OD2 3.03Å; D266-D269 PolarHBondContact O-N 2.83Å; D266-D269 PolarHBondContact OD1-N 2.76Å; D269-E271 PolarHBondContact O-N 3.37Å; D269-Y272 PolarHBondContact O-N 2.64Å; D269-L273 HydrophobicContact CB-CD1 4.27Å; D269-L273 VanDerWaalsContact O-CB 3.25Å; D269-L273 WeakPolarHBondContact O-CB 3.32Å; D269-L273 WeakPolarHBondContact O-CD1 3.31Å; D269-L273 WeakPolarHBondContact O-CG 3.43Å; D269-L273 PolarHBondContact O-N 3.37Å
270Q98.2Very high96Very high61 Ų6180.5 Ų80.529%0.28541%0.41SS..Hα-helixtrans-53.1-51.6174.3171.4171800112.2T218 I220 I241 D266 I268 Y272 L273 E274T218-Q270 HydrophobicContact CG2-CB 4.44Å; T218-Q270 HydrophobicContact CG2-CG 3.86Å; I220-Q270 HydrophobicContact CD1-CB 4.08Å; I241-Q270 HydrophobicContact CD1-CB 4.11Å; D266-Q270 PolarHBondContact O-N 3.42Å; D266-Q270 VanDerWaalsContact O-N 3.1Å; I268-Q270 VanDerWaalsContact C-N 3.34Å; I268-Q270 PolarHBondContact O-N 3.17Å; Q270-Y272 VanDerWaalsContact C-N 3.32Å; Q270-Y272 PolarHBondContact O-N 2.88Å; Q270-L273 PolarHBondContact O-N 2.86Å; Q270-E274 HydrophobicContact CG-CG 4.35Å; Q270-E274 WeakPolarHBondContact CG-OE1 3.48Å; Q270-E274 PolarHBondContact NE2-OE1 3.1Å; Q270-E274 WeakPolarHBondContact O-CB 3.45Å; Q270-E274 VanDerWaalsContact O-CG 3.31Å; Q270-E274 WeakPolarHBondContact O-CG 3.48Å; Q270-E274 PolarHBondContact O-N 3.34Å
271E98.3Very high96.2Very high93 Ų9371.8 Ų71.844%0.43538%0.378SS..Hα-helixtrans-57.5-44.8-177.5-175.1-171.7159.200111.9A267 I268 D269 K275A267-E271 PolarHBondContact O-N 3.22Å; A267-E271 VanDerWaalsContact O-N 3.1Å; I268-E271 PolarHBondContact O-N 3.45Å; D269-E271 PolarHBondContact O-N 3.37Å; E271-K275 VanDerWaalsContact O-CG 3.3Å; E271-K275 WeakPolarHBondContact O-CG 3.36Å; E271-K275 PolarHBondContact O-N 3.4Å; E271-K275 IonicContact OE1-NZ 3.4Å; E271-K275 PolarHBondContact OE1-NZ 3.22Å
272Y98.2Very high96.3Very high143 Ų14372.9 Ų72.956%0.56138%0.38SS*.Hα-helixtrans-78.7-33.3-177.5-77.3-75.1000113.2I268 D269 Q270 K275 F276I268-Y272 HydrophobicContact CG2-CD2 3.72Å; I268-Y272 HydrophobicContact CG2-CE2 3.77Å; I268-Y272 VanDerWaalsContact O-CD2 3.32Å; I268-Y272 WeakPolarHBondContact O-CD2 3.35Å; I268-Y272 PolarHBondContact O-N 2.82Å; I268-Y272 VanDerWaalsContact O-N 3.1Å; D269-Y272 PolarHBondContact O-N 2.64Å; Q270-Y272 VanDerWaalsContact C-N 3.32Å; Q270-Y272 PolarHBondContact O-N 2.88Å; Y272-K275 HydrophobicContact CD1-CD 4.4Å; Y272-K275 PolarHBondContact O-N 2.93Å; Y272-F276 WeakPolarHBondContact O-CB 3.36Å; Y272-F276 PolarHBondContact O-N 3.1Å
273L97.5Very high96.2Very high31 Ų3176.4 Ų76.416%0.16239%0.389CS..Hα-helixtrans-69.6-38.9175.7-69.9167.3000111.6I241 V243 L255 L257 D269 Q270 F276 V277I241-L273 HydrophobicContact CD1-CD1 3.84Å; I241-L273 HydrophobicContact CG2-CD1 3.74Å; V243-L273 HydrophobicContact CG2-CB 3.88Å; L255-L273 HydrophobicContact CD2-CD2 4.09Å; L257-L273 HydrophobicContact CD1-CD1 3.64Å; L257-L273 HydrophobicContact CD1-CD2 3.49Å; L257-L273 VanDerWaalsContact CD1-CD2 3.49Å; L257-L273 HydrophobicContact CD1-CG 4.23Å; D269-L273 HydrophobicContact CB-CD1 4.27Å; D269-L273 VanDerWaalsContact O-CB 3.25Å; D269-L273 WeakPolarHBondContact O-CB 3.32Å; D269-L273 WeakPolarHBondContact O-CD1 3.31Å; D269-L273 WeakPolarHBondContact O-CG 3.43Å; D269-L273 PolarHBondContact O-N 3.37Å; Q270-L273 PolarHBondContact O-N 2.86Å; L273-F276 WeakPolarHBondContact O-CB 3.4Å; L273-F276 PolarHBondContact O-N 3.45Å; L273-V277 WeakPolarHBondContact O-CG2 3.41Å; L273-V277 PolarHBondContact O-N 3.1Å
274E98Very high95.8Very high76 Ų7672.1 Ų72.136%0.35537%0.369SS..Hα-helixtrans-62.7-43.1172.1-74.4175.717900111.7T218 V243 Q270 F276 V277 A278T218-E274 VanDerWaalsContact CB-OE1 3.29Å; T218-E274 WeakPolarHBondContact CB-OE1 2.94Å; T218-E274 PolarHBondContact OG1-OE1 3.25Å; V243-E274 HydrophobicContact CG1-CG 3.86Å; Q270-E274 HydrophobicContact CG-CG 4.35Å; Q270-E274 WeakPolarHBondContact CG-OE1 3.48Å; Q270-E274 PolarHBondContact NE2-OE1 3.1Å; Q270-E274 WeakPolarHBondContact O-CB 3.45Å; Q270-E274 VanDerWaalsContact O-CG 3.31Å; Q270-E274 WeakPolarHBondContact O-CG 3.48Å; Q270-E274 PolarHBondContact O-N 3.34Å; E274-F276 VanDerWaalsContact C-N 3.34Å; E274-F276 PolarHBondContact O-N 3.31Å; E274-V277 PolarHBondContact O-N 3.29Å; E274-A278 WeakPolarHBondContact O-CB 3.23Å; E274-A278 PolarHBondContact O-N 3.23Å
275K97.8Very high95.2Very high97 Ų9778.3 Ų78.342%0.42239%0.388SS..Hα-helixtrans-61.8-41.6172.7-75.5170.1-177.5168.40112.1E271 Y272 A278 V279E271-K275 VanDerWaalsContact O-CG 3.3Å; E271-K275 WeakPolarHBondContact O-CG 3.36Å; E271-K275 PolarHBondContact O-N 3.4Å; E271-K275 IonicContact OE1-NZ 3.4Å; E271-K275 PolarHBondContact OE1-NZ 3.22Å; Y272-K275 HydrophobicContact CD1-CD 4.4Å; Y272-K275 PolarHBondContact O-N 2.93Å; K275-A278 PolarHBondContact O-N 2.93Å; K275-V279 WeakPolarHBondContact O-CG2 3.17Å; K275-V279 PolarHBondContact O-N 3.02Å
276F95.8Very high94.4Very high93 Ų9379.3 Ų79.341%0.40839%0.392SS..Hα-helixtrans-61.3-49.1176.2167.2-104.6000111.1F180 L255 Y272 L273 E274 A278 V279 L280F180-F276 HydrophobicContact CZ-CE1 4.44Å; L255-F276 HydrophobicContact CD2-CD1 3.91Å; L255-F276 HydrophobicContact CD2-CE1 4.07Å; Y272-F276 WeakPolarHBondContact O-CB 3.36Å; Y272-F276 PolarHBondContact O-N 3.1Å; L273-F276 WeakPolarHBondContact O-CB 3.4Å; L273-F276 PolarHBondContact O-N 3.45Å; E274-F276 VanDerWaalsContact C-N 3.34Å; E274-F276 PolarHBondContact O-N 3.31Å; F276-A278 VanDerWaalsContact C-N 3.29Å; F276-A278 PolarHBondContact O-N 2.89Å; F276-V279 PolarHBondContact O-N 3.48Å; F276-L280 HydrophobicContact CE1-CD2 4.02Å; F276-L280 HydrophobicContact CZ-CD2 4.13Å; F276-L280 VanDerWaalsContact O-CB 3.26Å; F276-L280 WeakPolarHBondContact O-CB 3.2Å; F276-L280 PolarHBondContact O-N 2.87Å
277V95.7Very high93.3Very high5 Ų579.2 Ų79.23%0.0339%0.391CS..Hα-helixtrans-58.8-40.4176.2165.40000111.3V243 M245 L255 L273 E274 L280 L281V243-V277 HydrophobicContact CB-CG2 4.18Å; V243-V277 HydrophobicContact CG1-CB 4.18Å; V243-V277 HydrophobicContact CG1-CG1 4.49Å; V243-V277 HydrophobicContact CG1-CG2 3.79Å; M245-V277 HydrophobicContact CB-CG1 4.22Å; M245-V277 HydrophobicContact CG-CG1 3.76Å; M245-V277 HydrophobicContact CG-CG2 4.38Å; L255-V277 HydrophobicContact CB-CG2 3.91Å; L255-V277 HydrophobicContact CD2-CG2 3.68Å; L255-V277 HydrophobicContact CG-CG2 4.47Å; L273-V277 WeakPolarHBondContact O-CG2 3.41Å; L273-V277 PolarHBondContact O-N 3.1Å; E274-V277 PolarHBondContact O-N 3.29Å; V277-L280 WeakPolarHBondContact O-CB 3.5Å; V277-L280 PolarHBondContact O-N 2.91Å; V277-L281 HydrophobicContact CG1-CD1 3.83Å; V277-L281 HydrophobicContact CG1-CG 4.25Å; V277-L281 WeakPolarHBondContact O-CB 3.33Å; V277-L281 VanDerWaalsContact O-CG 3.3Å; V277-L281 WeakPolarHBondContact O-CG 3.27Å; V277-L281 PolarHBondContact O-N 3.02Å
278A95.6Very high91.9Very high58 Ų5877.8 Ų77.848%0.47937%0.373SS..Hα-helixtrans-61.1-47.9176.300000112.2E274 K275 F276 L280 L281 E282E274-A278 WeakPolarHBondContact O-CB 3.23Å; E274-A278 PolarHBondContact O-N 3.23Å; K275-A278 PolarHBondContact O-N 2.93Å; F276-A278 VanDerWaalsContact C-N 3.29Å; F276-A278 PolarHBondContact O-N 2.89Å; A278-L280 VanDerWaalsContact C-N 3.34Å; A278-L280 PolarHBondContact O-N 3.19Å; A278-L281 PolarHBondContact O-N 2.81Å; A278-E282 WeakPolarHBondContact O-CB 3.37Å; A278-E282 PolarHBondContact O-N 3.43Å
279V95.9Very high90.6Very high81 Ų8178.4 Ų78.449%0.49138%0.377SS..Hα-helixtrans-63.3-42.9176.2173.20000110.8K275 F276 E282 K283K275-V279 WeakPolarHBondContact O-CG2 3.17Å; K275-V279 PolarHBondContact O-N 3.02Å; F276-V279 PolarHBondContact O-N 3.48Å; V279-E282 PolarHBondContact O-N 3.39Å; V279-K283 HydrophobicContact CG1-CG 4.16Å; V279-K283 WeakPolarHBondContact O-CB 3.22Å; V279-K283 WeakPolarHBondContact O-CG 3.39Å; V279-K283 PolarHBondContact O-N 3.18Å
280L92.2Very high89Confident38 Ų3880.3 Ų80.320%0.19939%0.385CS..Hα-helixtrans-58.3-52.2178.5-177.463.2000110.2F180 M245 F276 V277 A278 E282 K283 S284 W286F180-L280 HydrophobicContact CE1-CD2 3.53Å; F180-L280 HydrophobicContact CZ-CD2 3.87Å; M245-L280 HydrophobicContact CE-CD2 4.38Å; F276-L280 HydrophobicContact CE1-CD2 4.02Å; F276-L280 HydrophobicContact CZ-CD2 4.13Å; F276-L280 VanDerWaalsContact O-CB 3.26Å; F276-L280 WeakPolarHBondContact O-CB 3.2Å; F276-L280 PolarHBondContact O-N 2.87Å; V277-L280 WeakPolarHBondContact O-CB 3.5Å; V277-L280 PolarHBondContact O-N 2.91Å; A278-L280 VanDerWaalsContact C-N 3.34Å; A278-L280 PolarHBondContact O-N 3.19Å; L280-E282 VanDerWaalsContact C-N 3.31Å; L280-E282 PolarHBondContact O-N 3.06Å; L280-K283 PolarHBondContact O-N 3.18Å; L280-S284 WeakPolarHBondContact O-CB 3.36Å; L280-S284 PolarHBondContact O-N 2.92Å; L280-S284 PolarHBondContact O-OG 3.02Å; L280-W286 HydrophobicContact CD1-CZ2 3.88Å; L280-W286 HydrophobicContact CD2-CH2 4.22Å; L280-W286 HydrophobicContact CD2-CZ2 3.54Å; L280-W286 HydrophobicContact CG-CZ2 3.56Å
281L93.4Very high87.4Confident11 Ų1180.7 Ų80.76%0.05839%0.386CS..Hα-helixtrans-62.3-35177.3-73.3174.6000112.9M245 V246 K247 V252 V277 A278 W286M245-L281 HydrophobicContact CB-CD1 4.17Å; M245-L281 HydrophobicContact CB-CD2 4.19Å; M245-L281 HydrophobicContact CB-CG 4.49Å; M245-L281 HydrophobicContact CE-CD2 3.92Å; V246-L281 WeakPolarHBondContact O-CD1 3.36Å; K247-L281 HydrophobicContact CB-CD1 4.46Å; K247-L281 HydrophobicContact CB-CD2 4.26Å; K247-L281 HydrophobicContact CD-CB 4.44Å; K247-L281 HydrophobicContact CD-CD2 4.46Å; K247-L281 VanDerWaalsContact CE-O 3.29Å; K247-L281 WeakPolarHBondContact CE-O 3.12Å; K247-L281 PolarHBondContact NZ-O 3.04Å; V252-L281 HydrophobicContact CG2-CD2 4.5Å; V277-L281 HydrophobicContact CG1-CD1 3.83Å; V277-L281 HydrophobicContact CG1-CG 4.25Å; V277-L281 WeakPolarHBondContact O-CB 3.33Å; V277-L281 VanDerWaalsContact O-CG 3.3Å; V277-L281 WeakPolarHBondContact O-CG 3.27Å; V277-L281 PolarHBondContact O-N 3.02Å; A278-L281 PolarHBondContact O-N 2.81Å; L281-W286 HydrophobicContact CD2-CG 4.29Å
282E94Very high85.4Confident128 Ų12879.1 Ų79.160%0.59840%0.395SS*.Hα-helixtrans-68.5-44.7176.9-166.9-158.5141.800111.8A278 V279 L280A278-E282 WeakPolarHBondContact O-CB 3.37Å; A278-E282 PolarHBondContact O-N 3.43Å; V279-E282 PolarHBondContact O-N 3.39Å; L280-E282 VanDerWaalsContact C-N 3.31Å; L280-E282 PolarHBondContact O-N 3.06Å
283K92.8Very high83.2Confident150 Ų15077.5 Ų77.565%0.65240%0.4SS*.Hα-helixtrans-92.4-1.8-170.8-59.5-52-173.7-161.80114.6V279 L280V279-K283 HydrophobicContact CG1-CG 4.16Å; V279-K283 WeakPolarHBondContact O-CB 3.22Å; V279-K283 WeakPolarHBondContact O-CG 3.39Å; V279-K283 PolarHBondContact O-N 3.18Å; L280-K283 PolarHBondContact O-N 3.18Å
284S86.9Confident80.7Confident31 Ų3185.5 Ų85.522%0.21743%0.433CS..SBendtrans-132.8158.3179.863.90000113.5K247 L280 W286K247-S284 PolarHBondContact NZ-O 3.45Å; K247-S284 VanDerWaalsContact NZ-O 3.12Å; L280-S284 WeakPolarHBondContact O-CB 3.36Å; L280-S284 PolarHBondContact O-N 2.92Å; L280-S284 PolarHBondContact O-OG 3.02Å; S284-W286 PolarHBondContact OG-NE1 3.21Å
285Y83.5Confident78Confident202 Ų20294.7 Ų94.779%0.79247%0.472SS*.  trans-94.9131.1170.4-62.8-83.4000107.3M290Y285-M290 VanDerWaalsContact O-CE 3.24Å; Y285-M290 WeakPolarHBondContact O-CE 3.41Å
286W79.2Confident77Confident53 Ų5394.6 Ų94.620%0.20148%0.475CS..  trans-118.6105.6176.9-69.889.6000108.2F180 L182 M245 V252 L280 L281 S284 M290F180-W286 AromaticContact CD1-CH2 4Å; F180-W286 HydrophobicContact CD1-CH2 4Å; F180-W286 HydrophobicContact CE1-CH2 4.24Å; F180-W286 HydrophobicContact CG-CH2 4.17Å; L182-W286 HydrophobicContact CD1-CE3 3.95Å; L182-W286 HydrophobicContact CD1-CZ3 4.43Å; L182-W286 HydrophobicContact CD2-CE3 3.46Å; L182-W286 VanDerWaalsContact CD2-CE3 3.46Å; L182-W286 HydrophobicContact CD2-CZ3 3.67Å; L182-W286 HydrophobicContact CG-CE3 4.33Å; M245-W286 HydrophobicContact CE-CD2 3.68Å; M245-W286 VanDerWaalsContact CE-CE2 3.42Å; M245-W286 HydrophobicContact CE-CE3 3.96Å; M245-W286 HydrophobicContact CE-CG 4.38Å; M245-W286 HydrophobicContact CE-CH2 3.79Å; M245-W286 HydrophobicContact CE-CZ2 3.53Å; M245-W286 HydrophobicContact CE-CZ3 4Å; V252-W286 HydrophobicContact CG1-CB 3.25Å; V252-W286 HydrophobicContact CG1-CD2 4.44Å; V252-W286 HydrophobicContact CG1-CG 3.82Å; L280-W286 HydrophobicContact CD1-CZ2 3.88Å; L280-W286 HydrophobicContact CD2-CH2 4.22Å; L280-W286 HydrophobicContact CD2-CZ2 3.54Å; L280-W286 HydrophobicContact CG-CZ2 3.56Å; L281-W286 HydrophobicContact CD2-CG 4.29Å; S284-W286 PolarHBondContact OG-NE1 3.21Å; W286-M290 HydrophobicContact CE3-CE 4.42Å
287N73.8Confident76.1Confident80 Ų8094.7 Ų94.743%0.42848%0.478SS..  trans-138.1138.2173179.7-2000108D289 M290N287-D289 PolarHBondContact ND2-OD2 2.77Å; N287-D289 PolarHBondContact O-N 3.36Å; N287-D289 PolarHBondContact OD1-N 2.62Å; N287-D289 PolarHBondContact OD1-OD2 3.08Å; N287-M290 HydrophobicContact CB-CG 4.3Å; N287-M290 WeakPolarHBondContact O-CB 3.26Å; N287-M290 WeakPolarHBondContact O-CE 3.37Å; N287-M290 WeakPolarHBondContact O-CG 3.18Å; N287-M290 PolarHBondContact O-N 2.59Å
288L69.1Low75Confident45 Ų4599.7 Ų99.724%0.23650%0.503CS..G310 helixtrans-58.8-28.7174-75.3171.1000113.6L182 D184 L189 M290 F291L182-L288 HydrophobicContact CB-CD2 3.57Å; L182-L288 HydrophobicContact CB-CG 4.44Å; L182-L288 HydrophobicContact CD1-CD2 4.12Å; L182-L288 HydrophobicContact CG-CD2 4.44Å; D184-L288 HydrophobicContact CB-CD1 3.29Å; L189-L288 HydrophobicContact CD1-CD2 4.28Å; L288-M290 PolarHBondContact O-N 2.57Å; L288-F291 HydrophobicContact CD2-CD2 4.44Å; L288-F291 PolarHBondContact O-N 3.37Å
289D69.7Low73.8Confident114 Ų114102.1 Ų102.161%0.6150%0.504SS*.G310 helixtrans-58-21.4175.3-63-33.5000112.4N287 F291 G292N287-D289 PolarHBondContact ND2-OD2 2.77Å; N287-D289 PolarHBondContact O-N 3.36Å; N287-D289 PolarHBondContact OD1-N 2.62Å; N287-D289 PolarHBondContact OD1-OD2 3.08Å; D289-F291 PolarHBondContact O-N 3.12Å; D289-G292 PolarHBondContact O-N 3.17Å
290M64.3Low72.4Confident97 Ų97103.4 Ų103.448%0.47851%0.505SS..G310 helixtrans-64.4-21.5177.4-62-173.7-43.500113.4Y285 W286 N287 L288Y285-M290 VanDerWaalsContact O-CE 3.24Å; Y285-M290 WeakPolarHBondContact O-CE 3.41Å; W286-M290 HydrophobicContact CE3-CE 4.42Å; N287-M290 HydrophobicContact CB-CG 4.3Å; N287-M290 WeakPolarHBondContact O-CB 3.26Å; N287-M290 WeakPolarHBondContact O-CE 3.37Å; N287-M290 WeakPolarHBondContact O-CG 3.18Å; N287-M290 PolarHBondContact O-N 2.59Å; L288-M290 PolarHBondContact O-N 2.57Å
291F64.1Low71Confident68 Ų68107.8 Ų107.830%0.29853%0.526SS..G310 helixtrans-95.45.3-177.5-55.6-38.8000113.9L182 P192 L288 D289 V293L182-F291 HydrophobicContact CB-CE2 4.35Å; L182-F291 HydrophobicContact CD1-CD2 4.1Å; L182-F291 HydrophobicContact CD1-CE2 3.1Å; L182-F291 HydrophobicContact CD1-CZ 3.5Å; L182-F291 HydrophobicContact CG-CE2 3.59Å; L182-F291 HydrophobicContact CG-CZ 4.07Å; P192-F291 HydrophobicContact CG-CD1 3.52Å; P192-F291 HydrophobicContact CG-CE1 3.32Å; P192-F291 HydrophobicContact CG-CG 4.41Å; P192-F291 HydrophobicContact CG-CZ 4.01Å; L288-F291 HydrophobicContact CD2-CD2 4.44Å; L288-F291 PolarHBondContact O-N 3.37Å; D289-F291 PolarHBondContact O-N 3.12Å; F291-V293 HydrophobicContact CB-CG2 4.39Å; F291-V293 PolarHBondContact O-N 2.74Å
292G55.6Low69.5Low60 Ų60114.7 Ų114.762%0.61956%0.559SS**THydrogen-bonded Turntrans6818.9172.600000114.5D289 K294D289-G292 PolarHBondContact O-N 3.17Å; G292-K294 PolarHBondContact O-N 3.44Å
293V53Low67.6Low109 Ų109113.7 Ų113.766%0.66156%0.556SS**  trans-66.898.2171.9-166.10000107.6F291 K295F291-V293 HydrophobicContact CB-CG2 4.39Å; F291-V293 PolarHBondContact O-N 2.74Å; V293-K295 PolarHBondContact O-N 2.68Å
294K45.6Very low65.5Low200 Ų200110.7 Ų110.787%0.8755%0.548SS*.  trans-61.6120.4168.7-78.4-176.2177.2178.20107.6G292G292-K294 PolarHBondContact O-N 3.44Å
295K40.9Very low63.5Low269 Ų269117.9 Ų117.9100%1.1758%0.578SS**  trans-56.30161.5-71.7-175.3178.5178.20111V293V293-K295 PolarHBondContact O-N 2.68Å

Retrieved 295 of 295 residues in 131.9 ms (Link to these results)

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