A0A087Y4Y3_POEFO Loading...

NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 12

Accessory subunit of the mitochondrial membrane respiratory chain NADH dehydrogenase (Complex I), that is believed not to be involved in catalysis. Complex I functions in the transfer of electrons from NADH to the respiratory chain. The immediate electron acceptor for the enzyme is believed to be ubiquinone.

AlphaFold DB , UniProt , Accession A0A087Y4Y3, Species POEFO (Poecilia formosa, Amazon molly), Gene n/a, Length 147 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
1M61.6Low81.1Confident195 Ų195123.9 Ų123.996%0.96162%0.623SS**  0-48.40-63.7-57-89.800112.9E3 Y4 A5M1-E3 PolarHBondContact O-N 3.04Å; M1-Y4 PolarHBondContact O-N 3.24Å; M1-A5 PolarHBondContact O-N 3.02Å
2A72.8Confident81.4Confident74 Ų74122.8 Ų122.861%0.61262%0.619SS**Hα-helixtrans-62.8-35.5179.900000114.7A5 N6A2-A5 PolarHBondContact O-N 3.08Å; A2-N6 PolarHBondContact O-N 3.14Å; A2-N6 VanDerWaalsContact O-N 3.15Å; A2-N6 PolarHBondContact O-ND2 2.98Å
3E77.4Confident81.7Confident167 Ų167116.7 Ų116.778%0.7861%0.606SS**Hα-helixtrans-66-41177.3-65.2-163.1150.600113M1 A5 N6 L7M1-E3 PolarHBondContact O-N 3.04Å; E3-A5 VanDerWaalsContact C-N 3.34Å; E3-A5 PolarHBondContact O-N 3.23Å; E3-N6 PolarHBondContact O-N 3.31Å; E3-L7 PolarHBondContact O-N 3.44Å
4Y84.6Confident81.9Confident168 Ų168111.5 Ų111.566%0.65958%0.578SS**Hα-helixtrans-64.9-37.8175.8-67.6-74.7000112.1M1 N6 L7 V8M1-Y4 PolarHBondContact O-N 3.24Å; Y4-N6 VanDerWaalsContact C-N 3.32Å; Y4-N6 PolarHBondContact O-N 2.83Å; Y4-L7 WeakPolarHBondContact O-CB 3.44Å; Y4-L7 PolarHBondContact O-N 3.45Å; Y4-V8 WeakPolarHBondContact O-CG2 3.3Å; Y4-V8 PolarHBondContact O-N 3.01Å
5A86.1Confident82Confident60 Ų60107.9 Ų107.950%0.49656%0.559SS.*Hα-helixtrans-62.5-40.3174.800000111.8M1 A2 E3 V8 R9M1-A5 PolarHBondContact O-N 3.02Å; A2-A5 PolarHBondContact O-N 3.08Å; E3-A5 VanDerWaalsContact C-N 3.34Å; E3-A5 PolarHBondContact O-N 3.23Å; A5-V8 PolarHBondContact O-N 3.3Å; A5-R9 WeakPolarHBondContact O-CB 3.47Å; A5-R9 PolarHBondContact O-N 3.48Å
6N84.6Confident82.1Confident97 Ų97104.6 Ų104.652%0.51956%0.56SS.*Hα-helixtrans-67-36.5175-73.4-29.2000112.5A2 E3 Y4 R9 R10A2-N6 PolarHBondContact O-N 3.14Å; A2-N6 VanDerWaalsContact O-N 3.15Å; A2-N6 PolarHBondContact O-ND2 2.98Å; E3-N6 PolarHBondContact O-N 3.31Å; Y4-N6 VanDerWaalsContact C-N 3.32Å; Y4-N6 PolarHBondContact O-N 2.83Å; N6-R9 PolarHBondContact O-N 2.9Å; N6-R10 WeakPolarHBondContact O-CG 3.33Å; N6-R10 PolarHBondContact O-N 2.88Å
7L84.3Confident82.2Confident110 Ų110101.8 Ų101.858%0.57656%0.561SS**Hα-helixtrans-63.7-48.3174.7-174.968.6000111.4E3 Y4 R9 R10 A11E3-L7 PolarHBondContact O-N 3.44Å; Y4-L7 WeakPolarHBondContact O-CB 3.44Å; Y4-L7 PolarHBondContact O-N 3.45Å; L7-R9 VanDerWaalsContact C-N 3.33Å; L7-R9 PolarHBondContact O-N 3.23Å; L7-R10 PolarHBondContact O-N 3.18Å; L7-A11 PolarHBondContact O-N 3.48Å
8V86.1Confident82.4Confident84 Ų8498.1 Ų98.151%0.50954%0.539SS..Hα-helixtrans-61.8-42.6176.91730000110.7Y4 A5 R10 A11 L12Y4-V8 WeakPolarHBondContact O-CG2 3.3Å; Y4-V8 PolarHBondContact O-N 3.01Å; A5-V8 PolarHBondContact O-N 3.3Å; V8-R10 VanDerWaalsContact C-N 3.33Å; V8-R10 PolarHBondContact O-N 2.91Å; V8-A11 PolarHBondContact O-N 3.33Å; V8-L12 HydrophobicContact CG1-CD1 3.91Å; V8-L12 HydrophobicContact CG1-CG 4.32Å; V8-L12 WeakPolarHBondContact O-CB 3.49Å; V8-L12 WeakPolarHBondContact O-CG 3.45Å; V8-L12 PolarHBondContact O-N 2.88Å
9R86.3Confident82.5Confident192 Ų19296.6 Ų96.673%0.72555%0.549SS*.Hα-helixtrans-60.5-40.6175.6-176.3176.6176162.30.7112.3A5 N6 L7 G13A5-R9 WeakPolarHBondContact O-CB 3.47Å; A5-R9 PolarHBondContact O-N 3.48Å; N6-R9 PolarHBondContact O-N 2.9Å; L7-R9 VanDerWaalsContact C-N 3.33Å; L7-R9 PolarHBondContact O-N 3.23Å; R9-G13 PolarHBondContact O-N 3.41Å
10R84.1Confident82.9Confident171 Ų17193.2 Ų93.265%0.64554%0.536SS*.Hα-helixtrans-65.2-44.3174.7-76.8176.1176.4177-0.2111.7N6 L7 V8 G13 Q14N6-R10 WeakPolarHBondContact O-CG 3.33Å; N6-R10 PolarHBondContact O-N 2.88Å; L7-R10 PolarHBondContact O-N 3.18Å; V8-R10 VanDerWaalsContact C-N 3.33Å; V8-R10 PolarHBondContact O-N 2.91Å; R10-G13 CarbonylContact O-C 3.58Å; R10-G13 WeakPolarHBondContact O-CA 3.33Å; R10-G13 PolarHBondContact O-N 2.92Å; R10-Q14 WeakPolarHBondContact O-CG 3.34Å; R10-Q14 PolarHBondContact O-N 3.48Å
11A83.9Confident83.2Confident45 Ų4594.5 Ų94.537%0.37254%0.54SS..Hα-helixtrans-62.6-43.917800000112.2L7 V8 G13 Q14 L15L7-A11 PolarHBondContact O-N 3.48Å; V8-A11 PolarHBondContact O-N 3.33Å; A11-G13 VanDerWaalsContact C-N 3.32Å; A11-G13 PolarHBondContact O-N 3.46Å; A11-Q14 PolarHBondContact O-N 3.23Å; A11-L15 PolarHBondContact O-N 3.47Å
12L85.5Confident84.5Confident110 Ų11095.5 Ų95.558%0.57653%0.533SS*.Hα-helixtrans-63.7-38.6173.2-69.3172.2000111.7V8 Q14 L15 G16V8-L12 HydrophobicContact CG1-CD1 3.91Å; V8-L12 HydrophobicContact CG1-CG 4.32Å; V8-L12 WeakPolarHBondContact O-CB 3.49Å; V8-L12 WeakPolarHBondContact O-CG 3.45Å; V8-L12 PolarHBondContact O-N 2.88Å; L12-Q14 VanDerWaalsContact C-N 3.33Å; L12-Q14 PolarHBondContact O-N 3.2Å; L12-L15 HydrophobicContact CD2-CD1 4.42Å; L12-L15 PolarHBondContact O-N 2.96Å; L12-G16 PolarHBondContact O-N 3.08Å
13G84.3Confident85.1Confident44 Ų4493.1 Ų93.145%0.45452%0.515SS..Hα-helixtrans-61.2-38.917300000113R9 R10 A11 G16 G17R9-G13 PolarHBondContact O-N 3.41Å; R10-G13 CarbonylContact O-C 3.58Å; R10-G13 WeakPolarHBondContact O-CA 3.33Å; R10-G13 PolarHBondContact O-N 2.92Å; A11-G13 VanDerWaalsContact C-N 3.32Å; A11-G13 PolarHBondContact O-N 3.46Å; G13-G16 PolarHBondContact O-N 2.84Å; G13-G17 PolarHBondContact O-N 2.92Å
14Q84.7Confident85.7Confident44 Ų4487.1 Ų87.121%0.20649%0.487CS..Hα-helixtrans-66.5-43174.8-73.4174.6-17.800111.9R10 A11 L12 G16 G17 H18 I34 T36R10-Q14 WeakPolarHBondContact O-CG 3.34Å; R10-Q14 PolarHBondContact O-N 3.48Å; A11-Q14 PolarHBondContact O-N 3.23Å; L12-Q14 VanDerWaalsContact C-N 3.33Å; L12-Q14 PolarHBondContact O-N 3.2Å; Q14-G16 VanDerWaalsContact C-N 3.33Å; Q14-G16 PolarHBondContact O-N 3.29Å; Q14-G17 PolarHBondContact O-N 2.94Å; Q14-H18 PolarHBondContact O-CD2 3.24Å; Q14-H18 PolarHBondContact O-N 2.99Å; Q14-H18 VanDerWaalsContact O-N 3.14Å; Q14-I34 VanDerWaalsContact OE1-CD1 3.31Å; Q14-T36 HydrophobicContact CB-CG2 4.46Å; Q14-T36 HydrophobicContact CG-CG2 4.21Å
15L84.4Confident86Confident57 Ų5782.9 Ų82.930%0.29848%0.475SS..Hα-helixtrans-59.2-43.5174.6-81160.7000112.1A11 L12 G20 I21 F24A11-L15 PolarHBondContact O-N 3.47Å; L12-L15 HydrophobicContact CD2-CD1 4.42Å; L12-L15 PolarHBondContact O-N 2.96Å; L15-G20 VanDerWaalsContact O-CA 3.32Å; L15-G20 WeakPolarHBondContact O-CA 3.4Å; L15-G20 PolarHBondContact O-N 3.48Å; L15-I21 HydrophobicContact CD2-CG1 4.38Å; L15-F24 HydrophobicContact CD2-CB 3.97Å; L15-F24 HydrophobicContact CD2-CD1 4.06Å; L15-F24 HydrophobicContact CD2-CD2 3.95Å; L15-F24 HydrophobicContact CD2-CE2 4.46Å; L15-F24 HydrophobicContact CD2-CG 3.72Å; L15-F24 HydrophobicContact CG-CD2 4.31Å
16G83.6Confident86.2Confident55 Ų5582.6 Ų82.657%0.56747%0.467SS*.Hα-helixtrans-67.5-43175.400000112.9L12 G13 Q14 H18 G19L12-G16 PolarHBondContact O-N 3.08Å; G13-G16 PolarHBondContact O-N 2.84Å; Q14-G16 VanDerWaalsContact C-N 3.33Å; Q14-G16 PolarHBondContact O-N 3.29Å; G16-H18 VanDerWaalsContact C-N 3.27Å; G16-H18 PolarHBondContact O-N 3.24Å; G16-G19 PolarHBondContact O-N 3.15Å; G16-G19 VanDerWaalsContact O-N 3.08Å
17G83.1Confident86.5Confident57 Ų5778.7 Ų78.759%0.58845%0.446SS*.Hα-helixtrans-64.2-28.2-177.300000114.3G13 Q14 G19G13-G17 PolarHBondContact O-N 2.92Å; Q14-G17 PolarHBondContact O-N 2.94Å; G17-G19 VanDerWaalsContact C-N 3.31Å
18H85.6Confident86.9Confident35 Ų3578 Ų7816%0.16244%0.438CS..THydrogen-bonded Turntrans-87.98.3175.9-71-62.8000114Q14 G16 G23 F24 I34 K35Q14-H18 PolarHBondContact O-CD2 3.24Å; Q14-H18 PolarHBondContact O-N 2.99Å; Q14-H18 VanDerWaalsContact O-N 3.14Å; G16-H18 VanDerWaalsContact C-N 3.27Å; G16-H18 PolarHBondContact O-N 3.24Å; H18-G23 VanDerWaalsContact O-CA 3.31Å; H18-G23 WeakPolarHBondContact O-CA 3.46Å; H18-F24 HydrophobicContact CB-CB 4.26Å; H18-I34 PolarHBondContact NE2-O 3.46Å; H18-K35 PolarHBondContact CE1-O 2.89Å; H18-K35 PolarHBondContact NE2-O 3.24Å
19G85Confident87.1Confident70 Ų7080 Ų8072%0.72244%0.441SS*.THydrogen-bonded Turntrans77.633.7-179.900000113.3G16 G17G16-G19 PolarHBondContact O-N 3.15Å; G16-G19 VanDerWaalsContact O-N 3.08Å; G17-G19 VanDerWaalsContact C-N 3.31Å
20G90.3Very high87.4Confident29 Ų2972.4 Ų72.430%0.29941%0.412SS..SBendtrans89.4-172.6177.800000114L15 R22 G23 F24L15-G20 VanDerWaalsContact O-CA 3.32Å; L15-G20 WeakPolarHBondContact O-CA 3.4Å; L15-G20 PolarHBondContact O-N 3.48Å; G20-R22 VanDerWaalsContact C-N 3.32Å; G20-R22 PolarHBondContact O-N 3.38Å; G20-G23 PolarHBondContact O-N 3.38Å; G20-F24 WeakPolarHBondContact O-CB 3.31Å; G20-F24 PolarHBondContact O-N 3.45Å
21I88.9Confident87.6Confident120 Ų12066.7 Ų66.762%0.61540%0.396SS*.Hα-helixtrans-59.9-40.4-170.2-61.5168.2000111.8L15 F24 L25L15-I21 HydrophobicContact CD2-CG1 4.38Å; I21-F24 PolarHBondContact O-N 3.42Å; I21-L25 HydrophobicContact CG2-CD1 3.88Å; I21-L25 HydrophobicContact CG2-CG 4.24Å; I21-L25 WeakPolarHBondContact O-CB 3.36Å; I21-L25 VanDerWaalsContact O-CG 3.28Å; I21-L25 WeakPolarHBondContact O-CG 3.47Å; I21-L25 PolarHBondContact O-N 3.38Å
22R88.3Confident87.8Confident217 Ų21770.9 Ų70.982%0.81941%0.412SS*.Hα-helixtrans-64-46.2-179.4-176.4-180175.6-178.6-0.3112.1G20 L25 T26G20-R22 VanDerWaalsContact C-N 3.32Å; G20-R22 PolarHBondContact O-N 3.38Å; R22-L25 PolarHBondContact O-N 3.25Å; R22-T26 WeakPolarHBondContact O-CB 3.37Å; R22-T26 PolarHBondContact O-N 3.35Å; R22-T26 PolarHBondContact O-OG1 3.02Å
23G86.8Confident88Confident23 Ų2367.7 Ų67.724%0.23740%0.395CS..Hα-helixtrans-68.4-39.9178.500000111.6H18 G20 L25 T26 Q27H18-G23 VanDerWaalsContact O-CA 3.31Å; H18-G23 WeakPolarHBondContact O-CA 3.46Å; G20-G23 PolarHBondContact O-N 3.38Å; G23-L25 PolarHBondContact O-N 2.86Å; G23-T26 PolarHBondContact O-N 2.82Å; G23-Q27 VanDerWaalsContact O-CB 3.32Å; G23-Q27 WeakPolarHBondContact O-CB 2.87Å; G23-Q27 PolarHBondContact O-N 2.93Å
24F89.5Confident88.1Confident42 Ų4267.6 Ų67.618%0.18438%0.384CS..Hα-helixtrans-56.7-49.5172179-89.7000112.4L15 H18 G20 I21 Q27 F28 I34L15-F24 HydrophobicContact CD2-CB 3.97Å; L15-F24 HydrophobicContact CD2-CD1 4.06Å; L15-F24 HydrophobicContact CD2-CD2 3.95Å; L15-F24 HydrophobicContact CD2-CE2 4.46Å; L15-F24 HydrophobicContact CD2-CG 3.72Å; L15-F24 HydrophobicContact CG-CD2 4.31Å; H18-F24 HydrophobicContact CB-CB 4.26Å; G20-F24 WeakPolarHBondContact O-CB 3.31Å; G20-F24 PolarHBondContact O-N 3.45Å; I21-F24 PolarHBondContact O-N 3.42Å; F24-Q27 PolarHBondContact O-N 2.83Å; F24-F28 VanDerWaalsContact O-CB 3.32Å; F24-F28 WeakPolarHBondContact O-CB 3.25Å; F24-F28 PolarHBondContact O-N 2.9Å; F24-I34 HydrophobicContact CD2-CG2 4.18Å; F24-I34 HydrophobicContact CE1-CG2 4.5Å; F24-I34 HydrophobicContact CE2-CB 3.84Å; F24-I34 HydrophobicContact CE2-CD1 3.8Å; F24-I34 HydrophobicContact CE2-CG1 4.43Å; F24-I34 HydrophobicContact CE2-CG2 3.56Å; F24-I34 HydrophobicContact CZ-CB 4.39Å; F24-I34 HydrophobicContact CZ-CD1 3.95Å; F24-I34 HydrophobicContact CZ-CG2 3.74Å
25L91.4Very high88.2Confident78 Ų7866.6 Ų66.641%0.40838%0.379SS..Hα-helixtrans-64.4-42.1178.2-71.8173.7000111.6I21 R22 G23 Q27 F28 F29I21-L25 HydrophobicContact CG2-CD1 3.88Å; I21-L25 HydrophobicContact CG2-CG 4.24Å; I21-L25 WeakPolarHBondContact O-CB 3.36Å; I21-L25 VanDerWaalsContact O-CG 3.28Å; I21-L25 WeakPolarHBondContact O-CG 3.47Å; I21-L25 PolarHBondContact O-N 3.38Å; R22-L25 PolarHBondContact O-N 3.25Å; G23-L25 PolarHBondContact O-N 2.86Å; L25-Q27 VanDerWaalsContact C-N 3.32Å; L25-Q27 PolarHBondContact O-N 3.05Å; L25-F28 PolarHBondContact O-N 2.73Å; L25-F29 HydrophobicContact CB-CD2 4.4Å; L25-F29 HydrophobicContact CB-CE2 4.37Å; L25-F29 HydrophobicContact CD2-CE2 4.19Å; L25-F29 WeakPolarHBondContact O-CD2 3.4Å; L25-F29 PolarHBondContact O-N 3.43Å
26T90.3Very high88.4Confident54 Ų5466.2 Ų66.233%0.33138%0.379SS..Hα-helixtrans-60.5-45.4177.4-55.10000110.7R22 G23 R30 F76R22-T26 WeakPolarHBondContact O-CB 3.37Å; R22-T26 PolarHBondContact O-N 3.35Å; R22-T26 PolarHBondContact O-OG1 3.02Å; G23-T26 PolarHBondContact O-N 2.82Å; T26-R30 WeakPolarHBondContact O-CB 3.32Å; T26-R30 PolarHBondContact O-N 2.94Å; T26-F76 HydrophobicContact CG2-CZ 4.03Å
27Q90.1Very high88.7Confident15 Ų1565 Ų657%0.0737%0.366CS..Hα-helixtrans-62.6-46176.5-176.668.65.600111.3G23 F24 L25 R30 V31 D33G23-Q27 VanDerWaalsContact O-CB 3.32Å; G23-Q27 WeakPolarHBondContact O-CB 2.87Å; G23-Q27 PolarHBondContact O-N 2.93Å; F24-Q27 PolarHBondContact O-N 2.83Å; L25-Q27 VanDerWaalsContact C-N 3.32Å; L25-Q27 PolarHBondContact O-N 3.05Å; Q27-R30 PolarHBondContact O-N 3.26Å; Q27-V31 WeakPolarHBondContact O-CB 3.23Å; Q27-V31 PolarHBondContact O-N 3.26Å; Q27-D33 WeakPolarHBondContact CG-O 3.37Å
28F91.9Very high89.2Confident96 Ų9666.9 Ų66.942%0.42137%0.367SS..Hα-helixtrans-58.7-50.9179.1-177.6-98.9000111.7F24 L25 R30 N32 I34F24-F28 VanDerWaalsContact O-CB 3.32Å; F24-F28 WeakPolarHBondContact O-CB 3.25Å; F24-F28 PolarHBondContact O-N 2.9Å; L25-F28 PolarHBondContact O-N 2.73Å; F28-R30 VanDerWaalsContact C-N 3.32Å; F28-R30 PolarHBondContact O-N 3.28Å; F28-N32 WeakPolarHBondContact O-CA 3.31Å; F28-N32 PolarHBondContact O-N 2.91Å; F28-I34 HydrophobicContact CB-CG2 4.2Å; F28-I34 HydrophobicContact CD2-CG2 3.93Å
29F92.3Very high89.6Confident126 Ų12669.1 Ų69.155%0.55338%0.379SS*.Hα-helixtrans-71.2-25.4-178.9-73.5-63.7000113.9L25 W77L25-F29 HydrophobicContact CB-CD2 4.4Å; L25-F29 HydrophobicContact CB-CE2 4.37Å; L25-F29 HydrophobicContact CD2-CE2 4.19Å; L25-F29 WeakPolarHBondContact O-CD2 3.4Å; L25-F29 PolarHBondContact O-N 3.43Å; F29-W77 HydrophobicContact CB-CH2 4.17Å; F29-W77 HydrophobicContact CB-CZ3 4.05Å
30R90.7Very high90.1Very high33 Ų3368 Ų6813%0.12536%0.356CS..Hα-helixtrans-94.7-38.9-174.4-167.8174.5-178.2-136.9-8.6113.6T26 Q27 F28 Y66 T67 T75 F76T26-R30 WeakPolarHBondContact O-CB 3.32Å; T26-R30 PolarHBondContact O-N 2.94Å; Q27-R30 PolarHBondContact O-N 3.26Å; F28-R30 VanDerWaalsContact C-N 3.32Å; F28-R30 PolarHBondContact O-N 3.28Å; R30-Y66 PolarHBondContact NH1-O 2.74Å; R30-Y66 PolarHBondContact NH2-O 2.96Å; R30-T67 VanDerWaalsContact NH2-C 3.28Å; R30-T67 PolarHBondContact NH2-O 3.47Å; R30-T75 PolarHBondContact NH2-O 2.71Å; R30-T75 VanDerWaalsContact NH2-O 3.16Å; R30-F76 WeakPolarHBondContact CD-O 3.44Å; R30-F76 PolarHBondContact NE-O 3.37Å
31V88.3Confident90.4Very high51 Ų5167.1 Ų67.131%0.30935%0.347SS..Hα-helixtrans-107.4-15-173.9-175.60000111.5Q27 D33Q27-V31 WeakPolarHBondContact O-CB 3.23Å; Q27-V31 PolarHBondContact O-N 3.26Å; V31-D33 HydrophobicContact CG1-CB 4.28Å; V31-D33 PolarHBondContact O-N 3.15Å; V31-D33 VanDerWaalsContact O-N 3.11Å
32N89.9Confident90.7Very high133 Ų13365.6 Ų65.671%0.71134%0.34SS*.SBendtrans57.416.3-172.7-57.1-61.6000113.6F28F28-N32 WeakPolarHBondContact O-CA 3.31Å; F28-N32 PolarHBondContact O-N 2.91Å
33D87.8Confident91Very high42 Ų4255.9 Ų55.923%0.22530%0.304CS..  trans-147.3139.6-179.6-156.1-11.8000109.8Q27 V31 K35 R60Q27-D33 WeakPolarHBondContact CG-O 3.37Å; V31-D33 HydrophobicContact CG1-CB 4.28Å; V31-D33 PolarHBondContact O-N 3.15Å; V31-D33 VanDerWaalsContact O-N 3.11Å; D33-K35 WeakPolarHBondContact OD1-CG 3.48Å; D33-K35 WeakPolarHBondContact OD2-CE 3.46Å; D33-K35 WeakPolarHBondContact OD2-CG 3.37Å; D33-K35 IonicContact OD2-NZ 3.8Å; D33-K35 PolarHBondContact OD2-NZ 2.77Å; D33-R60 IonicContact OD1-NH2 3.35Å; D33-R60 IonicContact OD2-CZ 2.75Å; D33-R60 IonicContact OD2-NH2 3.55Å; D33-R60 PolarHBondContact OD2-NH2 3.12Å
34I88.1Confident91.2Very high43 Ų4360.3 Ų60.322%0.22132%0.317CS..  trans-107.721.9-173.356.5172.3000112.2Q14 H18 F24 F28Q14-I34 VanDerWaalsContact OE1-CD1 3.31Å; H18-I34 PolarHBondContact NE2-O 3.46Å; F24-I34 HydrophobicContact CD2-CG2 4.18Å; F24-I34 HydrophobicContact CE1-CG2 4.5Å; F24-I34 HydrophobicContact CE2-CB 3.84Å; F24-I34 HydrophobicContact CE2-CD1 3.8Å; F24-I34 HydrophobicContact CE2-CG1 4.43Å; F24-I34 HydrophobicContact CE2-CG2 3.56Å; F24-I34 HydrophobicContact CZ-CB 4.39Å; F24-I34 HydrophobicContact CZ-CD1 3.95Å; F24-I34 HydrophobicContact CZ-CG2 3.74Å; F28-I34 HydrophobicContact CB-CG2 4.2Å; F28-I34 HydrophobicContact CD2-CG2 3.93Å
35K86.4Confident91.4Very high22 Ų2260 Ų6010%0.09632%0.315CS..  trans-56.8144178.1-58.7-166.8-178.6110.50112H18 D33 Y56 R60 W63H18-K35 PolarHBondContact CE1-O 2.89Å; H18-K35 PolarHBondContact NE2-O 3.24Å; D33-K35 WeakPolarHBondContact OD1-CG 3.48Å; D33-K35 WeakPolarHBondContact OD2-CE 3.46Å; D33-K35 WeakPolarHBondContact OD2-CG 3.37Å; D33-K35 IonicContact OD2-NZ 3.8Å; D33-K35 PolarHBondContact OD2-NZ 2.77Å; K35-Y56 WeakPolarHBondContact CA-OH 3.44Å; K35-Y56 HydrophobicContact CB-CE2 4.25Å; K35-Y56 WeakPolarHBondContact CB-OH 3.4Å; K35-Y56 HydrophobicContact CD-CD1 3.95Å; K35-Y56 HydrophobicContact CD-CD2 4.34Å; K35-Y56 HydrophobicContact CD-CE1 3.54Å; K35-Y56 HydrophobicContact CD-CE2 3.97Å; K35-Y56 HydrophobicContact CD-CG 4.34Å; K35-Y56 HydrophobicContact CG-CE1 3.78Å; K35-Y56 HydrophobicContact CG-CE2 4.29Å; K35-Y56 WeakPolarHBondContact CG-OH 3.43Å; K35-R60 VanDerWaalsContact CE-NE 3.3Å; K35-W63 HydrophobicContact CB-CH2 4.16Å; K35-W63 HydrophobicContact CB-CZ2 3.87Å; K35-W63 HydrophobicContact CD-CE3 4.29Å; K35-W63 HydrophobicContact CD-CH2 4.39Å; K35-W63 HydrophobicContact CD-CZ3 4.22Å
36T87.6Confident91.5Very high50 Ų5057.6 Ų57.631%0.30731%0.308SS..  trans-116.3140.1169.851.70000107.8Q14Q14-T36 HydrophobicContact CB-CG2 4.46Å; Q14-T36 HydrophobicContact CG-CG2 4.21Å
37G90.9Very high91.7Very high28 Ų2855 Ų5529%0.28929%0.293SS..  trans-153.9175.1178.800000110.9
38T93.1Very high92Very high97 Ų9758.7 Ų58.760%0.59531%0.308SS*.EExtended strand (participates in β ladder)trans-74.7129.7176.9-54.90000109.1I40 Y50 E51T38-I40 HydrophobicContact CG2-CD1 4.49Å; T38-I40 PolarHBondContact O-N 3.48Å; T38-Y50 CarbonylContact O-C 3.59Å; T38-Y50 VanDerWaalsContact O-CA 3.25Å; T38-Y50 WeakPolarHBondContact O-CA 3.45Å; T38-E51 PolarHBondContact N-O 2.92Å; T38-E51 PolarHBondContact O-N 3.15Å
39L94.8Very high92.2Very high82 Ų8254.1 Ų54.143%0.42929%0.288SS..EExtended strand (participates in β ladder)trans-73.3112.5173.5179.569000109I42 K48 Y50L39-I42 HydrophobicContact CD1-CG1 4.33Å; L39-I42 HydrophobicContact CD2-CD1 4.3Å; L39-I42 HydrophobicContact CD2-CG1 4.3Å; L39-K48 HydrophobicContact CD1-CB 3.89Å; L39-K48 HydrophobicContact CD1-CG 4.46Å; L39-Y50 HydrophobicContact CB-CD1 4.18Å; L39-Y50 HydrophobicContact CB-CE1 3.87Å; L39-Y50 HydrophobicContact CD1-CD1 4.3Å; L39-Y50 HydrophobicContact CD1-CE1 3.82Å; L39-Y50 HydrophobicContact CD1-CE2 4.09Å; L39-Y50 HydrophobicContact CG-CE1 4.44Å
40I95.8Very high92.3Very high46 Ų4650 Ų5024%0.23627%0.27CS..EExtended strand (participates in β ladder)trans-85-35-179.7-63.2-60.5000111.3T38 Y49 E51 W88 W91 P99T38-I40 HydrophobicContact CG2-CD1 4.49Å; T38-I40 PolarHBondContact O-N 3.48Å; I40-Y49 PolarHBondContact N-O 3.3Å; I40-E51 HydrophobicContact CD1-CB 4Å; I40-E51 HydrophobicContact CG1-CB 3.63Å; I40-W88 HydrophobicContact CG2-CH2 4.27Å; I40-W88 HydrophobicContact CG2-CZ3 4.22Å; I40-W91 HydrophobicContact CB-CH2 4.16Å; I40-W91 HydrophobicContact CB-CZ2 4.15Å; I40-W91 HydrophobicContact CG1-CH2 3.96Å; I40-W91 HydrophobicContact CG1-CZ2 3.8Å; I40-W91 HydrophobicContact CG2-CH2 4.38Å; I40-W91 HydrophobicContact CG2-CZ2 3.99Å; I40-P99 HydrophobicContact CG2-CB 3.63Å; I40-P99 HydrophobicContact CG2-CG 3.82Å
41G95.4Very high92.5Very high11 Ų1150 Ų5011%0.11327%0.27CS..EExtended strand (participates in β ladder)trans178.8175.4175.700000113.4Y49G41-Y49 PolarHBondContact O-N 2.83Å
42I95.8Very high92.8Very high88 Ų8848.6 Ų48.645%0.45126%0.261SS..EExtended strand (participates in β ladder)trans-128133.2177.4-49.7-177.4000106.4L39 N47 K48L39-I42 HydrophobicContact CD1-CG1 4.33Å; L39-I42 HydrophobicContact CD2-CD1 4.3Å; L39-I42 HydrophobicContact CD2-CG1 4.3Å; I42-N47 WeakPolarHBondContact CA-O 3.41Å; I42-K48 HydrophobicContact CD1-CG 4.32Å; I42-K48 HydrophobicContact CG1-CG 4.15Å; I42-K48 HydrophobicContact CG2-CG 4.34Å
43D93.8Very high92.8Very high13 Ų1347.9 Ų47.97%0.0725%0.252CS..  trans-79.1177.4173.172.36.7000112.3Y45 G46 N47 Y49 P85D43-Y45 PolarHBondContact O-N 2.83Å; D43-Y45 VanDerWaalsContact O-N 3.15Å; D43-Y45 WeakPolarHBondContact OD1-CA 3.48Å; D43-Y45 WeakPolarHBondContact OD1-CB 3.42Å; D43-Y45 PolarHBondContact OD1-N 2.9Å; D43-G46 PolarHBondContact O-N 3.13Å; D43-G46 PolarHBondContact OD1-N 3.07Å; D43-N47 PolarHBondContact N-O 2.94Å; D43-N47 PolarHBondContact OD1-N 2.94Å; D43-N47 VanDerWaalsContact OD2-CB 3.3Å; D43-N47 WeakPolarHBondContact OD2-CB 3.45Å; D43-N47 PolarHBondContact OD2-ND2 3.05Å; D43-Y49 HydrophobicContact CB-CE2 3.97Å; D43-Y49 PolarHBondContact OD2-OH 2.71Å; D43-P85 HydrophobicContact CB-CG 4.19Å; D43-P85 WeakPolarHBondContact OD2-CD 3.42Å
44K91.8Very high92.8Very high116 Ų11654.3 Ų54.350%0.50428%0.278SS..THydrogen-bonded Turntrans-61.7-16176.159.5-174.7163.6-173.50114.6E113K44-E113 PolarHBondContact NZ-O 3.04Å
45Y93Very high92.6Very high37 Ų3758 Ų5815%0.14529%0.294CS..THydrogen-bonded Turntrans-98.9-12.4-178.5-56.5-68.6000113D43 T67 M70 P85 V114 H115D43-Y45 PolarHBondContact O-N 2.83Å; D43-Y45 VanDerWaalsContact O-N 3.15Å; D43-Y45 WeakPolarHBondContact OD1-CA 3.48Å; D43-Y45 WeakPolarHBondContact OD1-CB 3.42Å; D43-Y45 PolarHBondContact OD1-N 2.9Å; Y45-T67 WeakPolarHBondContact O-CB 3.37Å; Y45-T67 WeakPolarHBondContact O-CG2 3.48Å; Y45-T67 PolarHBondContact O-OG1 2.88Å; Y45-M70 HydrophobicContact CD1-CE 3.87Å; Y45-M70 HydrophobicContact CD1-CG 4.09Å; Y45-M70 HydrophobicContact CD2-CE 3.55Å; Y45-M70 HydrophobicContact CE1-CE 3.96Å; Y45-M70 HydrophobicContact CE2-CE 3.65Å; Y45-M70 HydrophobicContact CG-CE 3.66Å; Y45-M70 HydrophobicContact CG-CG 4.28Å; Y45-M70 HydrophobicContact CG-SD 4.26Å; Y45-P85 HydrophobicContact CE2-CB 4.2Å; Y45-V114 HydrophobicContact CE1-CG1 4.25Å; Y45-V114 WeakPolarHBondContact OH-CA 3.43Å; Y45-H115 HydrophobicContact CE2-CB 3.85Å; Y45-H115 WeakPolarHBondContact OH-CA 2.87Å; Y45-H115 WeakPolarHBondContact OH-CB 3.33Å; Y45-H115 PolarHBondContact OH-N 3.13Å; Y45-H115 PolarHBondContact OH-O 3.2Å
46G93.4Very high92.7Very high27 Ų2759.1 Ų59.128%0.27830%0.298SS..  trans9310.7-175.300000114.3D43 K48D43-G46 PolarHBondContact O-N 3.13Å; D43-G46 PolarHBondContact OD1-N 3.07Å; G46-K48 PolarHBondContact O-N 2.95Å
47N95.7Very high92.9Very high0 Ų063.3 Ų63.30%031%0.312CS..  trans-67.2130166.6-58.8-46000108.5I42 D43 Y49 V64 Y66 T67 M83I42-N47 WeakPolarHBondContact CA-O 3.41Å; D43-N47 PolarHBondContact N-O 2.94Å; D43-N47 PolarHBondContact OD1-N 2.94Å; D43-N47 VanDerWaalsContact OD2-CB 3.3Å; D43-N47 WeakPolarHBondContact OD2-CB 3.45Å; D43-N47 PolarHBondContact OD2-ND2 3.05Å; N47-Y49 HydrophobicContact CB-CE2 3.89Å; N47-Y49 WeakPolarHBondContact O-CE2 3.35Å; N47-V64 HydrophobicContact CB-CG2 3.9Å; N47-Y66 VanDerWaalsContact OD1-CA 3.3Å; N47-Y66 WeakPolarHBondContact OD1-CA 3.47Å; N47-T67 PolarHBondContact OD1-N 3.29Å; N47-M83 PolarHBondContact ND2-O 3.26Å
48K95.4Very high92.9Very high91 Ų9169.4 Ų69.440%0.39633%0.331SS..EExtended strand (participates in β ladder)trans-106.2126.1-177.1-61.9-178.8-175.9176.30110L39 I42 G46 Y50 V64 I65L39-K48 HydrophobicContact CD1-CB 3.89Å; L39-K48 HydrophobicContact CD1-CG 4.46Å; I42-K48 HydrophobicContact CD1-CG 4.32Å; I42-K48 HydrophobicContact CG1-CG 4.15Å; I42-K48 HydrophobicContact CG2-CG 4.34Å; G46-K48 PolarHBondContact O-N 2.95Å; K48-Y50 HydrophobicContact CB-CD2 4.38Å; K48-Y50 HydrophobicContact CB-CE2 3.5Å; K48-Y50 WeakPolarHBondContact O-CD2 3.37Å; K48-V64 CarbonylContact O-C 3.59Å; K48-V64 WeakPolarHBondContact O-CA 3.41Å; K48-I65 HydrophobicContact CB-CB 4.45Å; K48-I65 PolarHBondContact N-O 2.98Å; K48-I65 PolarHBondContact O-N 3.01Å
49Y96.4Very high92.7Very high0 Ų067.5 Ų67.50%033%0.331CS..EExtended strand (participates in β ladder)trans-105.4128.2-175.4-64.4-85.7000110.7I40 G41 D43 N47 V64 V84 P85 W88 W91I40-Y49 PolarHBondContact N-O 3.3Å; G41-Y49 PolarHBondContact O-N 2.83Å; D43-Y49 HydrophobicContact CB-CE2 3.97Å; D43-Y49 PolarHBondContact OD2-OH 2.71Å; N47-Y49 HydrophobicContact CB-CE2 3.89Å; N47-Y49 WeakPolarHBondContact O-CE2 3.35Å; Y49-V64 HydrophobicContact CD1-CB 3.94Å; Y49-V64 HydrophobicContact CD1-CG2 3.92Å; Y49-V64 HydrophobicContact CE1-CB 3.81Å; Y49-V64 HydrophobicContact CE1-CG2 3.53Å; Y49-V64 HydrophobicContact CE2-CG2 4.48Å; Y49-V84 HydrophobicContact CE1-CG1 4.23Å; Y49-P85 WeakPolarHBondContact OH-CD 3.37Å; Y49-W88 HydrophobicContact CD1-CB 4.37Å; Y49-W88 HydrophobicContact CD1-CD2 4.08Å; Y49-W88 AromaticContact CD1-CE3 3.65Å; Y49-W88 HydrophobicContact CD1-CE3 3.65Å; Y49-W88 HydrophobicContact CD1-CG 4.42Å; Y49-W88 HydrophobicContact CD1-CZ3 4.27Å; Y49-W88 AromaticContact CD2-CD2 3.35Å; Y49-W88 HydrophobicContact CD2-CD2 3.35Å; Y49-W88 AromaticContact CD2-CE2 3.55Å; Y49-W88 AromaticContact CD2-CE3 3.46Å; Y49-W88 HydrophobicContact CD2-CE3 3.46Å; Y49-W88 VanDerWaalsContact CD2-CE3 3.46Å; Y49-W88 AromaticContact CD2-CG 3.92Å; Y49-W88 HydrophobicContact CD2-CG 3.92Å; Y49-W88 AromaticContact CD2-CH2 3.96Å; Y49-W88 HydrophobicContact CD2-CH2 3.96Å; Y49-W88 AromaticContact CD2-CZ2 3.86Å; Y49-W88 HydrophobicContact CD2-CZ2 3.86Å; Y49-W88 AromaticContact CD2-CZ3 3.77Å; Y49-W88 HydrophobicContact CD2-CZ3 3.77Å; Y49-W88 HydrophobicContact CE1-CB 3.63Å; Y49-W88 HydrophobicContact CE1-CD2 4.1Å; Y49-W88 HydrophobicContact CE1-CE3 4.09Å; Y49-W88 AromaticContact CE1-CG 3.95Å; Y49-W88 HydrophobicContact CE1-CG 3.95Å; Y49-W88 HydrophobicContact CE2-CB 3.95Å; Y49-W88 AromaticContact CE2-CD1 3.67Å; Y49-W88 AromaticContact CE2-CD2 3.39Å; Y49-W88 HydrophobicContact CE2-CD2 3.39Å; Y49-W88 AromaticContact CE2-CE2 3.67Å; Y49-W88 AromaticContact CE2-CE3 3.93Å; Y49-W88 HydrophobicContact CE2-CE3 3.93Å; Y49-W88 AromaticContact CE2-CG 3.4Å; Y49-W88 HydrophobicContact CE2-CG 3.4Å; Y49-W88 VanDerWaalsContact CE2-CG 3.4Å; Y49-W88 HydrophobicContact CE2-CZ2 4.4Å; Y49-W88 AromaticContact CE2-NE1 3.83Å; Y49-W88 AromaticContact CG-CD2 3.72Å; Y49-W88 HydrophobicContact CG-CD2 3.72Å; Y49-W88 AromaticContact CG-CE3 3.31Å; Y49-W88 HydrophobicContact CG-CE3 3.31Å; Y49-W88 HydrophobicContact CG-CG 4.4Å; Y49-W88 HydrophobicContact CG-CH2 4.17Å; Y49-W88 HydrophobicContact CG-CZ2 4.5Å; Y49-W88 AromaticContact CG-CZ3 3.57Å; Y49-W88 HydrophobicContact CG-CZ3 3.57Å; Y49-W88 AromaticContact CZ-CD1 3.97Å; Y49-W88 AromaticContact CZ-CD2 3.77Å; Y49-W88 AromaticContact CZ-CG 3.42Å; Y49-W88 VanDerWaalsContact CZ-CG 3.42Å; Y49-W88 WeakPolarHBondContact OH-CB 3.33Å; Y49-W91 HydrophobicContact CD1-CE3 4.29Å; Y49-W91 HydrophobicContact CD1-CZ3 4.09Å; Y49-W91 HydrophobicContact CG-CZ3 4.31Å
50Y95.4Very high92.5Very high41 Ų4168.2 Ų68.216%0.16133%0.328CS..EExtended strand (participates in β ladder)trans-123.6147.7-174.7-65.5-91.4000111.5T38 L39 K48 R62 W63 I65T38-Y50 CarbonylContact O-C 3.59Å; T38-Y50 VanDerWaalsContact O-CA 3.25Å; T38-Y50 WeakPolarHBondContact O-CA 3.45Å; L39-Y50 HydrophobicContact CB-CD1 4.18Å; L39-Y50 HydrophobicContact CB-CE1 3.87Å; L39-Y50 HydrophobicContact CD1-CD1 4.3Å; L39-Y50 HydrophobicContact CD1-CE1 3.82Å; L39-Y50 HydrophobicContact CD1-CE2 4.09Å; L39-Y50 HydrophobicContact CG-CE1 4.44Å; K48-Y50 HydrophobicContact CB-CD2 4.38Å; K48-Y50 HydrophobicContact CB-CE2 3.5Å; K48-Y50 WeakPolarHBondContact O-CD2 3.37Å; Y50-R62 WeakPolarHBondContact O-CA 3.38Å; Y50-W63 VanDerWaalsContact CB-CE2 3.42Å; Y50-W63 AromaticContact CD2-NE1 3.81Å; Y50-W63 HydrophobicContact CG-CZ2 4.37Å; Y50-W63 AromaticContact CG-NE1 3.78Å; Y50-W63 PolarHBondContact N-O 3.24Å; Y50-W63 PolarHBondContact O-N 3.07Å; Y50-W63 VanDerWaalsContact O-N 3.1Å; Y50-I65 HydrophobicContact CD2-CD1 3.98Å; Y50-I65 HydrophobicContact CD2-CG1 3.98Å; Y50-I65 HydrophobicContact CE2-CB 4.11Å; Y50-I65 HydrophobicContact CE2-CD1 3.38Å; Y50-I65 HydrophobicContact CE2-CG1 3.68Å
51E94.9Very high92.5Very high31 Ų3166.5 Ų66.515%0.14532%0.319CS..EExtended strand (participates in β ladder)trans-135.2139.8174.3-170.2174-127.700112.1T38 I40 K53 H61 R62 W91T38-E51 PolarHBondContact N-O 2.92Å; T38-E51 PolarHBondContact O-N 3.15Å; I40-E51 HydrophobicContact CD1-CB 4Å; I40-E51 HydrophobicContact CG1-CB 3.63Å; E51-K53 HydrophobicContact CG-CG 4.04Å; E51-K53 WeakPolarHBondContact OE1-CE 3.41Å; E51-K53 IonicContact OE1-NZ 3.84Å; E51-H61 CarbonylContact C-O 3.48Å; E51-H61 VanDerWaalsContact CA-O 3.23Å; E51-H61 WeakPolarHBondContact CA-O 3.44Å; E51-R62 HydrophobicContact CB-CG 4.44Å; E51-R62 HydrophobicContact CG-CG 4.03Å; E51-R62 IonicContact OE1-CZ 3.41Å; E51-R62 IonicContact OE1-NE 2.83Å; E51-R62 PolarHBondContact OE1-NE 3.1Å; E51-R62 IonicContact OE1-NH2 3.05Å; E51-R62 PolarHBondContact OE1-NH2 2.89Å; E51-W91 HydrophobicContact CB-CH2 4.08Å; E51-W91 HydrophobicContact CB-CZ2 3.96Å; E51-W91 HydrophobicContact CG-CZ2 4.4Å
52D93.9Very high92.5Very high22 Ų2266.7 Ų66.712%0.11832%0.316CS..  trans-148.698.8166.2179.9-1.5000110.4K54 H55 Y56 H61 W63D52-K54 PolarHBondContact OD1-N 3.24Å; D52-H55 VanDerWaalsContact CG-ND1 3.34Å; D52-H55 IonicContact OD1-CG 3.86Å; D52-H55 PolarHBondContact OD1-N 3.43Å; D52-H55 IonicContact OD1-ND1 3.78Å; D52-H55 PolarHBondContact OD1-ND1 3.13Å; D52-H55 WeakPolarHBondContact OD2-CB 3.47Å; D52-H55 IonicContact OD2-CE1 2.9Å; D52-H55 IonicContact OD2-CG 2.91Å; D52-H55 IonicContact OD2-ND1 2.73Å; D52-H55 PolarHBondContact OD2-ND1 2.83Å; D52-Y56 HydrophobicContact CB-CD2 3.79Å; D52-Y56 HydrophobicContact CB-CE2 4.18Å; D52-Y56 WeakPolarHBondContact OD2-CE2 3.19Å; D52-H61 PolarHBondContact N-O 3.41Å; D52-H61 WeakPolarHBondContact O-CA 3.28Å; D52-H61 WeakPolarHBondContact O-CB 3.43Å; D52-W63 HydrophobicContact CB-CH2 3.94Å; D52-W63 HydrophobicContact CB-CZ3 4.13Å
53K89.8Confident92.4Very high118 Ų11863.9 Ų63.951%0.51330%0.3SS..THydrogen-bonded Turntrans-80.3-13.4177.3-61.8-176.6178.4-172.70113.5E51 E97E51-K53 HydrophobicContact CG-CG 4.04Å; E51-K53 WeakPolarHBondContact OE1-CE 3.41Å; E51-K53 IonicContact OE1-NZ 3.84Å; K53-E97 IonicContact NZ-OE2 3.71Å; K53-E97 PolarHBondContact NZ-OE2 3.01Å
54K87.5Confident92.5Very high178 Ų17864 Ų6477%0.77430%0.301SS*.THydrogen-bonded Turntrans-90.5-41.6-171.5-176.2177.8-179.8179.70111.9D52D52-K54 PolarHBondContact OD1-N 3.24Å
55H84.8Confident92.7Very high119 Ų11959.5 Ų59.555%0.55128%0.282SS*.THydrogen-bonded Turntrans-101.6-18.6-173.1-51.287.6000113.4D52D52-H55 VanDerWaalsContact CG-ND1 3.34Å; D52-H55 IonicContact OD1-CG 3.86Å; D52-H55 PolarHBondContact OD1-N 3.43Å; D52-H55 IonicContact OD1-ND1 3.78Å; D52-H55 PolarHBondContact OD1-ND1 3.13Å; D52-H55 WeakPolarHBondContact OD2-CB 3.47Å; D52-H55 IonicContact OD2-CE1 2.9Å; D52-H55 IonicContact OD2-CG 2.91Å; D52-H55 IonicContact OD2-ND1 2.73Å; D52-H55 PolarHBondContact OD2-ND1 2.83Å
56Y87.6Confident92.8Very high46 Ų4660 Ų6018%0.1828%0.284CS..SBendtrans-118.6148.7-177.6-59.2-76.3000112.1K35 D52 W63K35-Y56 WeakPolarHBondContact CA-OH 3.44Å; K35-Y56 HydrophobicContact CB-CE2 4.25Å; K35-Y56 WeakPolarHBondContact CB-OH 3.4Å; K35-Y56 HydrophobicContact CD-CD1 3.95Å; K35-Y56 HydrophobicContact CD-CD2 4.34Å; K35-Y56 HydrophobicContact CD-CE1 3.54Å; K35-Y56 HydrophobicContact CD-CE2 3.97Å; K35-Y56 HydrophobicContact CD-CG 4.34Å; K35-Y56 HydrophobicContact CG-CE1 3.78Å; K35-Y56 HydrophobicContact CG-CE2 4.29Å; K35-Y56 WeakPolarHBondContact CG-OH 3.43Å; D52-Y56 HydrophobicContact CB-CD2 3.79Å; D52-Y56 HydrophobicContact CB-CE2 4.18Å; D52-Y56 WeakPolarHBondContact OD2-CE2 3.19Å; Y56-W63 HydrophobicContact CD2-CH2 4.34Å; Y56-W63 HydrophobicContact CD2-CZ3 4.17Å; Y56-W63 HydrophobicContact CE2-CH2 4.15Å; Y56-W63 HydrophobicContact CE2-CZ3 4.39Å
57F91.6Very high92.9Very high138 Ų13859.5 Ų59.561%0.60528%0.276SS*.  trans-78.3166.2177.966.8-89.5000112.1G59 R60 H61F57-G59 PolarHBondContact O-N 3.37Å; F57-R60 HydrophobicContact CE1-CB 4.3Å; F57-R60 HydrophobicContact CE1-CG 3.87Å; F57-R60 HydrophobicContact CE2-CG 4.13Å; F57-R60 HydrophobicContact CZ-CB 4.34Å; F57-R60 HydrophobicContact CZ-CG 3.59Å; F57-R60 PolarHBondContact O-N 3.41Å; F57-H61 PolarHBondContact O-N 2.97Å; F57-H61 VanDerWaalsContact O-N 3.12Å
58F90.8Very high92.7Very high156 Ų15662.9 Ų62.968%0.68430%0.296SS*.THydrogen-bonded Turntrans-56.2130.1177.1-176.3-104.3000111.5H61 C94F58-H61 AromaticContact CD2-CE1 3.47Å; F58-H61 VanDerWaalsContact CD2-CE1 3.47Å; F58-H61 WeakPolarHBondContact CD2-CE1 3.46Å; F58-H61 AromaticContact CE2-CE1 3.73Å; F58-C94 HydrophobicContact CE2-CB 4.15Å; F58-C94 HydrophobicContact CZ-CB 4.13Å
59G89.1Confident92.5Very high57 Ų5763.8 Ų63.859%0.58830%0.302SS*.THydrogen-bonded Turntrans94.9-23.4-169.500000115.8F57 H61F57-G59 PolarHBondContact O-N 3.37Å; G59-H61 PolarHBondContact N-ND1 2.93Å; G59-H61 VanDerWaalsContact N-ND1 3.13Å
60R91.9Very high92.3Very high97 Ų9763.9 Ų63.937%0.36630%0.303SS..THydrogen-bonded Turntrans-109.6-11.8169.3-70.4-17488.8-154.6-2.1114.1D33 K35 F57 R62 W63D33-R60 IonicContact OD1-NH2 3.35Å; D33-R60 IonicContact OD2-CZ 2.75Å; D33-R60 IonicContact OD2-NH2 3.55Å; D33-R60 PolarHBondContact OD2-NH2 3.12Å; K35-R60 VanDerWaalsContact CE-NE 3.3Å; F57-R60 HydrophobicContact CE1-CB 4.3Å; F57-R60 HydrophobicContact CE1-CG 3.87Å; F57-R60 HydrophobicContact CE2-CG 4.13Å; F57-R60 HydrophobicContact CZ-CB 4.34Å; F57-R60 HydrophobicContact CZ-CG 3.59Å; F57-R60 PolarHBondContact O-N 3.41Å; R60-R62 VanDerWaalsContact C-N 3.31Å; R60-R62 PolarHBondContact O-N 3.45Å; R60-W63 VanDerWaalsContact O-CE3 3.3Å
61H93.9Very high91.9Very high11 Ų1165.5 Ų65.55%0.05131%0.314CS..SBendtrans-65.4-24.1-179.169.2-63.9000115E51 D52 F57 F58 G59 C94E51-H61 CarbonylContact C-O 3.48Å; E51-H61 VanDerWaalsContact CA-O 3.23Å; E51-H61 WeakPolarHBondContact CA-O 3.44Å; D52-H61 PolarHBondContact N-O 3.41Å; D52-H61 WeakPolarHBondContact O-CA 3.28Å; D52-H61 WeakPolarHBondContact O-CB 3.43Å; F57-H61 PolarHBondContact O-N 2.97Å; F57-H61 VanDerWaalsContact O-N 3.12Å; F58-H61 AromaticContact CD2-CE1 3.47Å; F58-H61 VanDerWaalsContact CD2-CE1 3.47Å; F58-H61 WeakPolarHBondContact CD2-CE1 3.46Å; F58-H61 AromaticContact CE2-CE1 3.73Å; G59-H61 PolarHBondContact N-ND1 2.93Å; G59-H61 VanDerWaalsContact N-ND1 3.13Å; H61-C94 VanDerWaalsContact CE1-SG 3.53Å
62R95.4Very high91.5Very high14 Ų1467.1 Ų67.15%0.05334%0.339CS..EExtended strand (participates in β ladder)trans-119.9137.7174.6-70.3176.6-171.1162.115.1110.1Y50 E51 R60 W91 T96 E97Y50-R62 WeakPolarHBondContact O-CA 3.38Å; E51-R62 HydrophobicContact CB-CG 4.44Å; E51-R62 HydrophobicContact CG-CG 4.03Å; E51-R62 IonicContact OE1-CZ 3.41Å; E51-R62 IonicContact OE1-NE 2.83Å; E51-R62 PolarHBondContact OE1-NE 3.1Å; E51-R62 IonicContact OE1-NH2 3.05Å; E51-R62 PolarHBondContact OE1-NH2 2.89Å; R60-R62 VanDerWaalsContact C-N 3.31Å; R60-R62 PolarHBondContact O-N 3.45Å; R62-W91 HydrophobicContact CB-CH2 4.23Å; R62-W91 HydrophobicContact CB-CZ3 4.34Å; R62-W91 WeakPolarHBondContact CD-O 3.44Å; R62-W91 HydrophobicContact CG-CH2 3.79Å; R62-W91 HydrophobicContact CG-CZ2 3.84Å; R62-W91 HydrophobicContact CG-CZ3 4.27Å; R62-W91 PolarHBondContact NH1-O 2.99Å; R62-T96 PolarHBondContact NH1-O 3.04Å; R62-E97 IonicContact CZ-OE1 2.71Å; R62-E97 IonicContact NH1-OE1 3.85Å; R62-E97 IonicContact NH2-OE1 2.86Å; R62-E97 PolarHBondContact NH2-OE1 3.13Å; R62-E97 IonicContact NH2-OE2 2.8Å; R62-E97 PolarHBondContact NH2-OE2 2.85Å
63W95.3Very high91.2Very high29 Ų2969.9 Ų69.911%0.1135%0.35CS..EExtended strand (participates in β ladder)trans-152.5163.9173.763.594.7000111.4K35 Y50 D52 Y56 R60K35-W63 HydrophobicContact CB-CH2 4.16Å; K35-W63 HydrophobicContact CB-CZ2 3.87Å; K35-W63 HydrophobicContact CD-CE3 4.29Å; K35-W63 HydrophobicContact CD-CH2 4.39Å; K35-W63 HydrophobicContact CD-CZ3 4.22Å; Y50-W63 VanDerWaalsContact CB-CE2 3.42Å; Y50-W63 AromaticContact CD2-NE1 3.81Å; Y50-W63 HydrophobicContact CG-CZ2 4.37Å; Y50-W63 AromaticContact CG-NE1 3.78Å; Y50-W63 PolarHBondContact N-O 3.24Å; Y50-W63 PolarHBondContact O-N 3.07Å; Y50-W63 VanDerWaalsContact O-N 3.1Å; D52-W63 HydrophobicContact CB-CH2 3.94Å; D52-W63 HydrophobicContact CB-CZ3 4.13Å; Y56-W63 HydrophobicContact CD2-CH2 4.34Å; Y56-W63 HydrophobicContact CD2-CZ3 4.17Å; Y56-W63 HydrophobicContact CE2-CH2 4.15Å; Y56-W63 HydrophobicContact CE2-CZ3 4.39Å; R60-W63 VanDerWaalsContact O-CE3 3.3Å
64V96Very high91.3Very high16 Ų1674.2 Ų74.210%0.09736%0.363CS..EExtended strand (participates in β ladder)trans-117.5138.4175.861.10000109.4N47 K48 Y49 Y66 V84 L92N47-V64 HydrophobicContact CB-CG2 3.9Å; K48-V64 CarbonylContact O-C 3.59Å; K48-V64 WeakPolarHBondContact O-CA 3.41Å; Y49-V64 HydrophobicContact CD1-CB 3.94Å; Y49-V64 HydrophobicContact CD1-CG2 3.92Å; Y49-V64 HydrophobicContact CE1-CB 3.81Å; Y49-V64 HydrophobicContact CE1-CG2 3.53Å; Y49-V64 HydrophobicContact CE2-CG2 4.48Å; V64-Y66 HydrophobicContact CG1-CD2 4.41Å; V64-Y66 HydrophobicContact CG1-CE1 3.91Å; V64-Y66 HydrophobicContact CG1-CE2 3.8Å; V64-V84 HydrophobicContact CG1-CG2 4.31Å; V64-L92 HydrophobicContact CB-CD1 4.43Å; V64-L92 HydrophobicContact CB-CD2 4.39Å; V64-L92 HydrophobicContact CG1-CD2 3.95Å
65I94.6Very high91.4Very high22 Ų2265.9 Ų65.911%0.11333%0.327CS..EExtended strand (participates in β ladder)trans-102.7110.3163.5-58.8-179.8000106.2K48 Y50K48-I65 HydrophobicContact CB-CB 4.45Å; K48-I65 PolarHBondContact N-O 2.98Å; K48-I65 PolarHBondContact O-N 3.01Å; Y50-I65 HydrophobicContact CD2-CD1 3.98Å; Y50-I65 HydrophobicContact CD2-CG1 3.98Å; Y50-I65 HydrophobicContact CE2-CB 4.11Å; Y50-I65 HydrophobicContact CE2-CD1 3.38Å; Y50-I65 HydrophobicContact CE2-CG1 3.68Å
66Y95.6Very high91.6Very high46 Ų4663.7 Ų63.718%0.1832%0.316CS..  trans-63.4156.3-175.7-67.4-78000112.7R30 N47 V64 V79 D80 G81 M83 V84R30-Y66 PolarHBondContact NH1-O 2.74Å; R30-Y66 PolarHBondContact NH2-O 2.96Å; N47-Y66 VanDerWaalsContact OD1-CA 3.3Å; N47-Y66 WeakPolarHBondContact OD1-CA 3.47Å; V64-Y66 HydrophobicContact CG1-CD2 4.41Å; V64-Y66 HydrophobicContact CG1-CE1 3.91Å; V64-Y66 HydrophobicContact CG1-CE2 3.8Å; Y66-V79 HydrophobicContact CD2-CB 3.83Å; Y66-V79 HydrophobicContact CD2-CG1 4.09Å; Y66-V79 HydrophobicContact CD2-CG2 4.5Å; Y66-V79 HydrophobicContact CE2-CB 4.46Å; Y66-V79 HydrophobicContact CG-CB 4.2Å; Y66-V79 HydrophobicContact CG-CG1 4.27Å; Y66-D80 VanDerWaalsContact CE1-O 3.24Å; Y66-D80 WeakPolarHBondContact CE1-O 3.38Å; Y66-G81 WeakPolarHBondContact OH-CA 3.3Å; Y66-M83 HydrophobicContact CD1-CB 3.98Å; Y66-M83 HydrophobicContact CD1-CE 4.35Å; Y66-M83 HydrophobicContact CD1-SD 4.23Å; Y66-M83 HydrophobicContact CE1-CB 4.07Å; Y66-V84 HydrophobicContact CE1-CG2 3.8Å
67T94.6Very high91.7Very high17 Ų1769.7 Ų69.710%0.10434%0.339CS..  trans-70.8155.2172.2-171.80000111.8R30 Y45 N47 E69 M70 T75 M83R30-T67 VanDerWaalsContact NH2-C 3.28Å; R30-T67 PolarHBondContact NH2-O 3.47Å; Y45-T67 WeakPolarHBondContact O-CB 3.37Å; Y45-T67 WeakPolarHBondContact O-CG2 3.48Å; Y45-T67 PolarHBondContact O-OG1 2.88Å; N47-T67 PolarHBondContact OD1-N 3.29Å; T67-E69 VanDerWaalsContact C-N 3.34Å; T67-E69 WeakPolarHBondContact CG2-O 3.15Å; T67-E69 PolarHBondContact OG1-O 2.71Å; T67-M70 HydrophobicContact CG2-CB 3.81Å; T67-T75 PolarHBondContact O-OG1 3.42Å; T67-M83 HydrophobicContact CG2-CE 3.82Å
68T92.6Very high91.6Very high71 Ų7168.8 Ų68.844%0.43634%0.336SS..SBendtrans-79.8-19.4179.454.20000113.1T75 F76T68-T75 VanDerWaalsContact C-OG1 3.24Å; T68-T75 CarbonylContact O-C 3.5Å; T68-T75 PolarHBondContact O-N 3.39Å; T68-T75 PolarHBondContact O-OG1 3.48Å; T68-F76 HydrophobicContact CG2-CD2 3.57Å; T68-F76 HydrophobicContact CG2-CE2 4.08Å; T68-F76 PolarHBondContact O-N 2.81Å
69E91.8Very high91.7Very high110 Ų11064.2 Ų64.251%0.51432%0.321SS..EExtended strand (participates in β ladder)trans-145.7131.6176.6-171.6179147.600109.8T67 K73 T75T67-E69 VanDerWaalsContact C-N 3.34Å; T67-E69 WeakPolarHBondContact CG2-O 3.15Å; T67-E69 PolarHBondContact OG1-O 2.71Å; E69-K73 WeakPolarHBondContact CA-O 3.32Å; E69-K73 WeakPolarHBondContact CG-O 3.4Å; E69-T75 PolarHBondContact N-OG1 2.78Å
70M90.5Very high91.9Very high3 Ų364.5 Ų64.52%0.01531%0.309CS..EExtended strand (participates in β ladder)trans-139.7132176.5-172.1169.8-178.800110.2Y45 T67 G72 K73 T75 M83 F117Y45-M70 HydrophobicContact CD1-CE 3.87Å; Y45-M70 HydrophobicContact CD1-CG 4.09Å; Y45-M70 HydrophobicContact CD2-CE 3.55Å; Y45-M70 HydrophobicContact CE1-CE 3.96Å; Y45-M70 HydrophobicContact CE2-CE 3.65Å; Y45-M70 HydrophobicContact CG-CE 3.66Å; Y45-M70 HydrophobicContact CG-CG 4.28Å; Y45-M70 HydrophobicContact CG-SD 4.26Å; T67-M70 HydrophobicContact CG2-CB 3.81Å; M70-G72 PolarHBondContact O-N 3.27Å; M70-G72 VanDerWaalsContact O-N 3.12Å; M70-K73 PolarHBondContact N-O 2.86Å; M70-K73 WeakPolarHBondContact O-CB 3.32Å; M70-K73 PolarHBondContact O-N 3.36Å; M70-T75 HydrophobicContact CB-CG2 4.42Å; M70-M83 HydrophobicContact CB-CE 3.77Å; M70-M83 WeakPolarHBondContact CE-O 3.38Å; M70-M83 HydrophobicContact CG-CE 4.42Å; M70-M83 HydrophobicContact SD-CB 3.61Å; M70-M83 HydrophobicContact SD-CE 3.78Å; M70-M83 HydrophobicContact SD-CG 3.83Å; M70-F117 HydrophobicContact CG-CD1 4.25Å; M70-F117 HydrophobicContact SD-CD1 4.42Å
71N87.5Confident91.9Very high74 Ų7462 Ų6240%0.39631%0.314SS..THydrogen-bonded Turntrans46.440.1-179.3-52.312.6000113.4K73 H115 F117N71-K73 VanDerWaalsContact C-N 3.26Å; N71-K73 PolarHBondContact O-N 2.86Å; N71-H115 PolarHBondContact ND2-O 2.85Å; N71-F117 HydrophobicContact CB-CD1 4.38Å; N71-F117 HydrophobicContact CB-CE1 3.87Å
72G86.9Confident92Very high65 Ų6563.3 Ų63.367%0.6732%0.324SS*.THydrogen-bonded Turntrans78-0.4-179.400000115.4M70M70-G72 PolarHBondContact O-N 3.27Å; M70-G72 VanDerWaalsContact O-N 3.12Å
73K88.1Confident91.9Very high81 Ų8162.7 Ų62.735%0.35232%0.322SS..EExtended strand (participates in β ladder)trans-93.1132.6173.3-171.8-179.8178.9-171.10110.1E69 M70 N71 T75 E78 F117E69-K73 WeakPolarHBondContact CA-O 3.32Å; E69-K73 WeakPolarHBondContact CG-O 3.4Å; M70-K73 PolarHBondContact N-O 2.86Å; M70-K73 WeakPolarHBondContact O-CB 3.32Å; M70-K73 PolarHBondContact O-N 3.36Å; N71-K73 VanDerWaalsContact C-N 3.26Å; N71-K73 PolarHBondContact O-N 2.86Å; K73-T75 HydrophobicContact CB-CG2 4.43Å; K73-T75 HydrophobicContact CD-CG2 4.43Å; K73-T75 HydrophobicContact CG-CG2 4.29Å; K73-T75 PolarHBondContact O-N 3.19Å; K73-E78 WeakPolarHBondContact CE-OE2 3.37Å; K73-E78 IonicContact NZ-OE2 3.93Å; K73-E78 PolarHBondContact NZ-OE2 3.44Å; K73-F117 HydrophobicContact CB-CE1 4.24Å; K73-F117 HydrophobicContact CB-CZ 3.96Å; K73-F117 HydrophobicContact CD-CE2 4.11Å; K73-F117 HydrophobicContact CD-CZ 3.79Å; K73-F117 HydrophobicContact CG-CZ 4.5Å
74R90.8Very high92Very high209 Ų20961.6 Ų61.679%0.78932%0.318SS*.EExtended strand (participates in β ladder)trans-74.3106.2171.9-67.3-176.4179.1-176.10.8109.9
75T89.8Confident91.9Very high2 Ų260.8 Ų60.81%0.01231%0.313CS..  trans-106.626.9-177.554.80000111.8R30 T67 T68 E69 M70 K73 E78 M83R30-T75 PolarHBondContact NH2-O 2.71Å; R30-T75 VanDerWaalsContact NH2-O 3.16Å; T67-T75 PolarHBondContact O-OG1 3.42Å; T68-T75 VanDerWaalsContact C-OG1 3.24Å; T68-T75 CarbonylContact O-C 3.5Å; T68-T75 PolarHBondContact O-N 3.39Å; T68-T75 PolarHBondContact O-OG1 3.48Å; E69-T75 PolarHBondContact N-OG1 2.78Å; M70-T75 HydrophobicContact CB-CG2 4.42Å; K73-T75 HydrophobicContact CB-CG2 4.43Å; K73-T75 HydrophobicContact CD-CG2 4.43Å; K73-T75 HydrophobicContact CG-CG2 4.29Å; K73-T75 PolarHBondContact O-N 3.19Å; T75-E78 WeakPolarHBondContact CB-O 3.34Å; T75-M83 HydrophobicContact CG2-CE 3.64Å; T75-M83 HydrophobicContact CG2-SD 3.83Å; T75-M83 WeakPolarHBondContact OG1-CE 3.43Å
76F89.6Confident91.9Very high73 Ų7363 Ų6332%0.3234%0.335SS..SBendtrans-61.6-49177.5-169.8-86.6000110.7T26 R30 T68T26-F76 HydrophobicContact CG2-CZ 4.03Å; R30-F76 WeakPolarHBondContact CD-O 3.44Å; R30-F76 PolarHBondContact NE-O 3.37Å; T68-F76 HydrophobicContact CG2-CD2 3.57Å; T68-F76 HydrophobicContact CG2-CE2 4.08Å; T68-F76 PolarHBondContact O-N 2.81Å
77W90.3Very high91.7Very high173 Ų17363.4 Ų63.466%0.65534%0.339SS*.SBendtrans-104.5-34.4175.6-57120.1000113F29 V79F29-W77 HydrophobicContact CB-CH2 4.17Å; F29-W77 HydrophobicContact CB-CZ3 4.05Å; W77-V79 VanDerWaalsContact C-N 3.26Å; W77-V79 PolarHBondContact O-N 3.44Å
78E89.2Confident91.8Very high118 Ų11863 Ų6355%0.55134%0.335SS*.  trans-84.868.9178.7-63.9-177-16400110.8K73 T75K73-E78 WeakPolarHBondContact CE-OE2 3.37Å; K73-E78 IonicContact NZ-OE2 3.93Å; K73-E78 PolarHBondContact NZ-OE2 3.44Å; T75-E78 WeakPolarHBondContact CB-O 3.34Å
79V92.3Very high91.9Very high60 Ų6063.4 Ų63.436%0.36433%0.332SS..  trans-77.5140.9172.4-62.20000110Y66 W77Y66-V79 HydrophobicContact CD2-CB 3.83Å; Y66-V79 HydrophobicContact CD2-CG1 4.09Å; Y66-V79 HydrophobicContact CD2-CG2 4.5Å; Y66-V79 HydrophobicContact CE2-CB 4.46Å; Y66-V79 HydrophobicContact CG-CB 4.2Å; Y66-V79 HydrophobicContact CG-CG1 4.27Å; W77-V79 VanDerWaalsContact C-N 3.26Å; W77-V79 PolarHBondContact O-N 3.44Å
80D93.1Very high92.1Very high63 Ų6364.3 Ų64.334%0.33733%0.33SS..  trans-134.3140.1178.5-177.213000110.5Y66 S82 M83Y66-D80 VanDerWaalsContact CE1-O 3.24Å; Y66-D80 WeakPolarHBondContact CE1-O 3.38Å; D80-S82 VanDerWaalsContact CG-OG 3.3Å; D80-S82 PolarHBondContact O-N 2.72Å; D80-S82 PolarHBondContact OD1-N 2.92Å; D80-S82 WeakPolarHBondContact OD2-CB 3.34Å; D80-S82 PolarHBondContact OD2-OG 2.8Å; D80-M83 HydrophobicContact CB-CG 4.09Å; D80-M83 HydrophobicContact CB-SD 4.19Å; D80-M83 PolarHBondContact N-SD 3.38Å; D80-M83 VanDerWaalsContact N-SD 3.39Å; D80-M83 VanDerWaalsContact O-CB 3.28Å; D80-M83 WeakPolarHBondContact O-CB 3.3Å; D80-M83 WeakPolarHBondContact O-CG 3.04Å; D80-M83 PolarHBondContact O-N 2.71Å
81G93.2Very high92.3Very high46 Ų4664.2 Ų64.247%0.47433%0.33SS..G310 helixtrans-61.9-28.7176.900000113.1Y66 M83Y66-G81 WeakPolarHBondContact OH-CA 3.3Å; G81-M83 PolarHBondContact O-N 3.44Å
82S94.6Very high92.7Very high37 Ų3762.1 Ų62.126%0.25932%0.319SS..G310 helixtrans-71.4-8.5178.579.30000114.2D80 V84 H115 N118D80-S82 VanDerWaalsContact CG-OG 3.3Å; D80-S82 PolarHBondContact O-N 2.72Å; D80-S82 PolarHBondContact OD1-N 2.92Å; D80-S82 WeakPolarHBondContact OD2-CB 3.34Å; D80-S82 PolarHBondContact OD2-OG 2.8Å; S82-V84 PolarHBondContact O-N 3.28Å; S82-H115 PolarHBondContact O-NE2 2.84Å; S82-N118 WeakPolarHBondContact OG-CB 3.5Å; S82-N118 PolarHBondContact OG-N 3.3Å
83M94.6Very high93.1Very high2 Ų264.3 Ų64.31%0.0131%0.311CS..G310 helixtrans-71.8-15.9178.3-67.6172.163.600113.5N47 Y66 T67 M70 T75 D80 G81 F117N47-M83 PolarHBondContact ND2-O 3.26Å; Y66-M83 HydrophobicContact CD1-CB 3.98Å; Y66-M83 HydrophobicContact CD1-CE 4.35Å; Y66-M83 HydrophobicContact CD1-SD 4.23Å; Y66-M83 HydrophobicContact CE1-CB 4.07Å; T67-M83 HydrophobicContact CG2-CE 3.82Å; M70-M83 HydrophobicContact CB-CE 3.77Å; M70-M83 WeakPolarHBondContact CE-O 3.38Å; M70-M83 HydrophobicContact CG-CE 4.42Å; M70-M83 HydrophobicContact SD-CB 3.61Å; M70-M83 HydrophobicContact SD-CE 3.78Å; M70-M83 HydrophobicContact SD-CG 3.83Å; T75-M83 HydrophobicContact CG2-CE 3.64Å; T75-M83 HydrophobicContact CG2-SD 3.83Å; T75-M83 WeakPolarHBondContact OG1-CE 3.43Å; D80-M83 HydrophobicContact CB-CG 4.09Å; D80-M83 HydrophobicContact CB-SD 4.19Å; D80-M83 PolarHBondContact N-SD 3.38Å; D80-M83 VanDerWaalsContact N-SD 3.39Å; D80-M83 VanDerWaalsContact O-CB 3.28Å; D80-M83 WeakPolarHBondContact O-CB 3.3Å; D80-M83 WeakPolarHBondContact O-CG 3.04Å; D80-M83 PolarHBondContact O-N 2.71Å; G81-M83 PolarHBondContact O-N 3.44Å; M83-F117 HydrophobicContact CG-CB 4.14Å
84V96.1Very high93.4Very high5 Ų562.3 Ų62.33%0.0331%0.307CS..SBendtrans-72.1123.1178.4179.80000109.1Y49 V64 Y66 S82 W88 H89 L92 H115Y49-V84 HydrophobicContact CE1-CG1 4.23Å; V64-V84 HydrophobicContact CG1-CG2 4.31Å; Y66-V84 HydrophobicContact CE1-CG2 3.8Å; S82-V84 PolarHBondContact O-N 3.28Å; V84-W88 HydrophobicContact CG1-CB 3.93Å; V84-H89 HydrophobicContact CG1-CB 4.12Å; V84-L92 HydrophobicContact CG1-CD2 4.22Å; V84-L92 HydrophobicContact CG2-CD2 3.87Å; V84-H115 PolarHBondContact O-NE2 3.37Å
85P95Very high93.6Very high0 Ų057.8 Ų57.80%030%0.298CS..  trans-72159.2178.134.9-38.8000111.2D43 Y45 Y49 E87 W88 H89 H115D43-P85 HydrophobicContact CB-CG 4.19Å; D43-P85 WeakPolarHBondContact OD2-CD 3.42Å; Y45-P85 HydrophobicContact CE2-CB 4.2Å; Y49-P85 WeakPolarHBondContact OH-CD 3.37Å; P85-E87 WeakPolarHBondContact CB-OE1 3.36Å; P85-E87 HydrophobicContact CG-CG 4.32Å; P85-E87 WeakPolarHBondContact CG-OE1 3.46Å; P85-E87 PolarHBondContact O-N 3.37Å; P85-E87 VanDerWaalsContact O-N 3.15Å; P85-W88 HydrophobicContact CG-CB 4.23Å; P85-W88 HydrophobicContact CG-CG 4.41Å; P85-W88 PolarHBondContact O-N 2.96Å; P85-W88 VanDerWaalsContact O-N 3.07Å; P85-H89 PolarHBondContact O-N 3.03Å; P85-H115 HydrophobicContact CB-CB 4.1Å
86A93.2Very high93.8Very high69 Ų6959 Ų5957%0.5731%0.305SS*.Hα-helixtrans-56.9-35.9-171.100000113.6H89A86-H89 PolarHBondContact O-N 3.37Å
87E92.4Very high93.9Very high54 Ų5460.3 Ų60.325%0.25231%0.312SS..Hα-helixtrans-62.5-42.2178.361.6-87.5-16300112.7P85 P100 P105P85-E87 WeakPolarHBondContact CB-OE1 3.36Å; P85-E87 HydrophobicContact CG-CG 4.32Å; P85-E87 WeakPolarHBondContact CG-OE1 3.46Å; P85-E87 PolarHBondContact O-N 3.37Å; P85-E87 VanDerWaalsContact O-N 3.15Å; E87-P100 HydrophobicContact CB-CB 3.86Å; E87-P100 HydrophobicContact CB-CG 4.26Å; E87-P100 HydrophobicContact CG-CB 4.2Å; E87-P100 HydrophobicContact CG-CG 4.25Å; E87-P105 HydrophobicContact CB-CG 4.03Å
88W95.4Very high94Very high9 Ų955.5 Ų55.53%0.03430%0.299CS..Hα-helixtrans-84.7-24179.9-76.8103000112.5I40 Y49 V84 P85 R90 W91 L92 P99 P100 T101I40-W88 HydrophobicContact CG2-CH2 4.27Å; I40-W88 HydrophobicContact CG2-CZ3 4.22Å; Y49-W88 HydrophobicContact CD1-CB 4.37Å; Y49-W88 HydrophobicContact CD1-CD2 4.08Å; Y49-W88 AromaticContact CD1-CE3 3.65Å; Y49-W88 HydrophobicContact CD1-CE3 3.65Å; Y49-W88 HydrophobicContact CD1-CG 4.42Å; Y49-W88 HydrophobicContact CD1-CZ3 4.27Å; Y49-W88 AromaticContact CD2-CD2 3.35Å; Y49-W88 HydrophobicContact CD2-CD2 3.35Å; Y49-W88 AromaticContact CD2-CE2 3.55Å; Y49-W88 AromaticContact CD2-CE3 3.46Å; Y49-W88 HydrophobicContact CD2-CE3 3.46Å; Y49-W88 VanDerWaalsContact CD2-CE3 3.46Å; Y49-W88 AromaticContact CD2-CG 3.92Å; Y49-W88 HydrophobicContact CD2-CG 3.92Å; Y49-W88 AromaticContact CD2-CH2 3.96Å; Y49-W88 HydrophobicContact CD2-CH2 3.96Å; Y49-W88 AromaticContact CD2-CZ2 3.86Å; Y49-W88 HydrophobicContact CD2-CZ2 3.86Å; Y49-W88 AromaticContact CD2-CZ3 3.77Å; Y49-W88 HydrophobicContact CD2-CZ3 3.77Å; Y49-W88 HydrophobicContact CE1-CB 3.63Å; Y49-W88 HydrophobicContact CE1-CD2 4.1Å; Y49-W88 HydrophobicContact CE1-CE3 4.09Å; Y49-W88 AromaticContact CE1-CG 3.95Å; Y49-W88 HydrophobicContact CE1-CG 3.95Å; Y49-W88 HydrophobicContact CE2-CB 3.95Å; Y49-W88 AromaticContact CE2-CD1 3.67Å; Y49-W88 AromaticContact CE2-CD2 3.39Å; Y49-W88 HydrophobicContact CE2-CD2 3.39Å; Y49-W88 AromaticContact CE2-CE2 3.67Å; Y49-W88 AromaticContact CE2-CE3 3.93Å; Y49-W88 HydrophobicContact CE2-CE3 3.93Å; Y49-W88 AromaticContact CE2-CG 3.4Å; Y49-W88 HydrophobicContact CE2-CG 3.4Å; Y49-W88 VanDerWaalsContact CE2-CG 3.4Å; Y49-W88 HydrophobicContact CE2-CZ2 4.4Å; Y49-W88 AromaticContact CE2-NE1 3.83Å; Y49-W88 AromaticContact CG-CD2 3.72Å; Y49-W88 HydrophobicContact CG-CD2 3.72Å; Y49-W88 AromaticContact CG-CE3 3.31Å; Y49-W88 HydrophobicContact CG-CE3 3.31Å; Y49-W88 HydrophobicContact CG-CG 4.4Å; Y49-W88 HydrophobicContact CG-CH2 4.17Å; Y49-W88 HydrophobicContact CG-CZ2 4.5Å; Y49-W88 AromaticContact CG-CZ3 3.57Å; Y49-W88 HydrophobicContact CG-CZ3 3.57Å; Y49-W88 AromaticContact CZ-CD1 3.97Å; Y49-W88 AromaticContact CZ-CD2 3.77Å; Y49-W88 AromaticContact CZ-CG 3.42Å; Y49-W88 VanDerWaalsContact CZ-CG 3.42Å; Y49-W88 WeakPolarHBondContact OH-CB 3.33Å; V84-W88 HydrophobicContact CG1-CB 3.93Å; P85-W88 HydrophobicContact CG-CB 4.23Å; P85-W88 HydrophobicContact CG-CG 4.41Å; P85-W88 PolarHBondContact O-N 2.96Å; P85-W88 VanDerWaalsContact O-N 3.07Å; W88-R90 VanDerWaalsContact C-N 3.29Å; W88-R90 PolarHBondContact O-N 3.14Å; W88-W91 HydrophobicContact CE3-CD2 4.38Å; W88-W91 AromaticContact CE3-CE3 3.87Å; W88-W91 HydrophobicContact CE3-CE3 3.87Å; W88-W91 HydrophobicContact CE3-CZ3 4.48Å; W88-W91 HydrophobicContact CZ3-CD2 4.29Å; W88-W91 AromaticContact CZ3-CE3 3.96Å; W88-W91 HydrophobicContact CZ3-CE3 3.96Å; W88-W91 HydrophobicContact CZ3-CZ3 4.33Å; W88-W91 PolarHBondContact O-N 3.22Å; W88-L92 WeakPolarHBondContact O-CB 3.1Å; W88-L92 PolarHBondContact O-N 2.92Å; W88-P99 HydrophobicContact CH2-CB 4.35Å; W88-P99 HydrophobicContact CZ3-CB 4.09Å; W88-P100 HydrophobicContact CD2-CG 3.43Å; W88-P100 VanDerWaalsContact CD2-CG 3.43Å; W88-P100 VanDerWaalsContact CE2-CG 3.41Å; W88-P100 HydrophobicContact CE3-CG 3.82Å; W88-P100 HydrophobicContact CG-CG 3.83Å; W88-P100 HydrophobicContact CH2-CG 4.17Å; W88-P100 HydrophobicContact CZ2-CG 3.82Å; W88-P100 HydrophobicContact CZ3-CG 4.17Å; W88-T101 HydrophobicContact CH2-CG2 3.88Å; W88-T101 HydrophobicContact CZ2-CG2 3.78Å
89H95.8Very high94.2Very high79 Ų7950.7 Ų50.737%0.36628%0.278SS..Hα-helixtrans-58.9-41.2177.3-173.4-78.3000111.5V84 P85 A86 W91 H93V84-H89 HydrophobicContact CG1-CB 4.12Å; P85-H89 PolarHBondContact O-N 3.03Å; A86-H89 PolarHBondContact O-N 3.37Å; H89-W91 PolarHBondContact O-N 2.86Å; H89-H93 AromaticContact CD2-CD2 3.57Å; H89-H93 AromaticContact CD2-NE2 3.69Å; H89-H93 AromaticContact CE1-CD2 3.37Å; H89-H93 PolarHBondContact CE1-CD2 3.16Å; H89-H93 AromaticContact CE1-CG 3.92Å; H89-H93 AromaticContact CE1-NE2 3.82Å; H89-H93 AromaticContact CG-CD2 3.7Å; H89-H93 AromaticContact ND1-CD2 3.58Å; H89-H93 AromaticContact NE2-CD2 3.38Å; H89-H93 PolarHBondContact NE2-CD2 3.41Å; H89-H93 AromaticContact NE2-NE2 3.38Å; H89-H93 PolarHBondContact NE2-NE2 3.35Å; H89-H93 WeakPolarHBondContact O-CB 3.41Å; H89-H93 PolarHBondContact O-CD2 2.84Å; H89-H93 VanDerWaalsContact O-CD2 3.26Å; H89-H93 PolarHBondContact O-N 2.75Å
90R94.8Very high94.2Very high128 Ų12848.7 Ų48.748%0.48327%0.266SS..Hα-helixtrans-59.8-44.9177.3-69178.364-133.7-0.5112.5W88 C94 I95 T96W88-R90 VanDerWaalsContact C-N 3.29Å; W88-R90 PolarHBondContact O-N 3.14Å; R90-C94 PolarHBondContact O-N 2.88Å; R90-I95 HydrophobicContact CB-CB 4.45Å; R90-I95 WeakPolarHBondContact O-CB 3.48Å; R90-I95 PolarHBondContact O-N 3.12Å; R90-T96 HydrophobicContact CB-CG2 4Å
91W95.4Very high94.1Very high1 Ų149.4 Ų49.40%0.00427%0.273CS..Hα-helixtrans-72.6-44.5-178.9179.680.2000112I40 Y49 E51 R62 W88 H89 H93 C94 E97 P99I40-W91 HydrophobicContact CB-CH2 4.16Å; I40-W91 HydrophobicContact CB-CZ2 4.15Å; I40-W91 HydrophobicContact CG1-CH2 3.96Å; I40-W91 HydrophobicContact CG1-CZ2 3.8Å; I40-W91 HydrophobicContact CG2-CH2 4.38Å; I40-W91 HydrophobicContact CG2-CZ2 3.99Å; Y49-W91 HydrophobicContact CD1-CE3 4.29Å; Y49-W91 HydrophobicContact CD1-CZ3 4.09Å; Y49-W91 HydrophobicContact CG-CZ3 4.31Å; E51-W91 HydrophobicContact CB-CH2 4.08Å; E51-W91 HydrophobicContact CB-CZ2 3.96Å; E51-W91 HydrophobicContact CG-CZ2 4.4Å; R62-W91 HydrophobicContact CB-CH2 4.23Å; R62-W91 HydrophobicContact CB-CZ3 4.34Å; R62-W91 WeakPolarHBondContact CD-O 3.44Å; R62-W91 HydrophobicContact CG-CH2 3.79Å; R62-W91 HydrophobicContact CG-CZ2 3.84Å; R62-W91 HydrophobicContact CG-CZ3 4.27Å; R62-W91 PolarHBondContact NH1-O 2.99Å; W88-W91 HydrophobicContact CE3-CD2 4.38Å; W88-W91 AromaticContact CE3-CE3 3.87Å; W88-W91 HydrophobicContact CE3-CE3 3.87Å; W88-W91 HydrophobicContact CE3-CZ3 4.48Å; W88-W91 HydrophobicContact CZ3-CD2 4.29Å; W88-W91 AromaticContact CZ3-CE3 3.96Å; W88-W91 HydrophobicContact CZ3-CE3 3.96Å; W88-W91 HydrophobicContact CZ3-CZ3 4.33Å; W88-W91 PolarHBondContact O-N 3.22Å; H89-W91 PolarHBondContact O-N 2.86Å; W91-H93 VanDerWaalsContact C-N 3.33Å; W91-H93 PolarHBondContact O-N 3.34Å; W91-C94 PolarHBondContact O-N 3.38Å; W91-C94 VanDerWaalsContact O-N 3.13Å; W91-E97 PolarHBondContact NE1-O 3.2Å; W91-P99 HydrophobicContact CD2-CB 4.44Å; W91-P99 HydrophobicContact CG-CB 4.17Å
92L95.9Very high94Very high30 Ų3051.6 Ų51.616%0.15728%0.277CS..Hα-helixtrans-62.6-39.7-180-17566.3000111.9V64 V84 W88 C94V64-L92 HydrophobicContact CB-CD1 4.43Å; V64-L92 HydrophobicContact CB-CD2 4.39Å; V64-L92 HydrophobicContact CG1-CD2 3.95Å; V84-L92 HydrophobicContact CG1-CD2 4.22Å; V84-L92 HydrophobicContact CG2-CD2 3.87Å; W88-L92 WeakPolarHBondContact O-CB 3.1Å; W88-L92 PolarHBondContact O-N 2.92Å; L92-C94 PolarHBondContact O-N 2.8Å
93H96.1Very high93.8Very high111 Ų11154.8 Ų54.851%0.51429%0.288SS..THydrogen-bonded Turntrans-85.613177.8-71.9-84000114.2H89 W91 I95H89-H93 AromaticContact CD2-CD2 3.57Å; H89-H93 AromaticContact CD2-NE2 3.69Å; H89-H93 AromaticContact CE1-CD2 3.37Å; H89-H93 PolarHBondContact CE1-CD2 3.16Å; H89-H93 AromaticContact CE1-CG 3.92Å; H89-H93 AromaticContact CE1-NE2 3.82Å; H89-H93 AromaticContact CG-CD2 3.7Å; H89-H93 AromaticContact ND1-CD2 3.58Å; H89-H93 AromaticContact NE2-CD2 3.38Å; H89-H93 PolarHBondContact NE2-CD2 3.41Å; H89-H93 AromaticContact NE2-NE2 3.38Å; H89-H93 PolarHBondContact NE2-NE2 3.35Å; H89-H93 WeakPolarHBondContact O-CB 3.41Å; H89-H93 PolarHBondContact O-CD2 2.84Å; H89-H93 VanDerWaalsContact O-CD2 3.26Å; H89-H93 PolarHBondContact O-N 2.75Å; W91-H93 VanDerWaalsContact C-N 3.33Å; W91-H93 PolarHBondContact O-N 3.34Å; H93-I95 HydrophobicContact CB-CD1 4.42Å; H93-I95 HydrophobicContact CB-CG1 4.39Å; H93-I95 PolarHBondContact O-N 3.35Å; H93-I95 VanDerWaalsContact O-N 3.14Å
94C94.4Very high93.6Very high40 Ų4059.3 Ų59.327%0.2732%0.318SS..THydrogen-bonded Turntrans57.428.8176-52.10000113.9F58 H61 R90 W91 L92 T96F58-C94 HydrophobicContact CE2-CB 4.15Å; F58-C94 HydrophobicContact CZ-CB 4.13Å; H61-C94 VanDerWaalsContact CE1-SG 3.53Å; R90-C94 PolarHBondContact O-N 2.88Å; W91-C94 PolarHBondContact O-N 3.38Å; W91-C94 VanDerWaalsContact O-N 3.13Å; L92-C94 PolarHBondContact O-N 2.8Å; C94-T96 VanDerWaalsContact C-N 3.29Å
95I94.8Very high93.2Very high114 Ų11462.5 Ų62.559%0.58534%0.338SS*.SBendtrans-73.5-31172.1-62.5170000109.7R90 H93R90-I95 HydrophobicContact CB-CB 4.45Å; R90-I95 WeakPolarHBondContact O-CB 3.48Å; R90-I95 PolarHBondContact O-N 3.12Å; H93-I95 HydrophobicContact CB-CD1 4.42Å; H93-I95 HydrophobicContact CB-CG1 4.39Å; H93-I95 PolarHBondContact O-N 3.35Å; H93-I95 VanDerWaalsContact O-N 3.14Å
96T92.8Very high93Very high26 Ų2669.7 Ų69.716%0.1637%0.372CS..  trans-138.5152.1175.4-176.50000109.8R62 R90 C94 D98R62-T96 PolarHBondContact NH1-O 3.04Å; R90-T96 HydrophobicContact CB-CG2 4Å; C94-T96 VanDerWaalsContact C-N 3.29Å; T96-D98 VanDerWaalsContact C-N 3.3Å; T96-D98 WeakPolarHBondContact CG2-O 3.09Å; T96-D98 PolarHBondContact OG1-N 2.92Å
97E92.1Very high92.7Very high101 Ų10172.5 Ų72.547%0.47238%0.384SS..SBendtrans-77.5-22.9171.3-70.4-59.3108.400111.9K53 R62 W91K53-E97 IonicContact NZ-OE2 3.71Å; K53-E97 PolarHBondContact NZ-OE2 3.01Å; R62-E97 IonicContact CZ-OE1 2.71Å; R62-E97 IonicContact NH1-OE1 3.85Å; R62-E97 IonicContact NH2-OE1 2.86Å; R62-E97 PolarHBondContact NH2-OE1 3.13Å; R62-E97 IonicContact NH2-OE2 2.8Å; R62-E97 PolarHBondContact NH2-OE2 2.85Å; W91-E97 PolarHBondContact NE1-O 3.2Å
98D92.8Very high92.6Very high72 Ų7275 Ų7539%0.38540%0.395SS..SBendtrans-86.9121.1-170-66.5-55000111.7T96 H103T96-D98 VanDerWaalsContact C-N 3.3Å; T96-D98 WeakPolarHBondContact CG2-O 3.09Å; T96-D98 PolarHBondContact OG1-N 2.92Å; D98-H103 HydrophobicContact CB-CB 4.07Å; D98-H103 VanDerWaalsContact CB-ND1 3.3Å; D98-H103 WeakPolarHBondContact CB-ND1 3.33Å; D98-H103 VanDerWaalsContact CG-ND1 3.29Å; D98-H103 IonicContact OD1-CE1 3.23Å; D98-H103 PolarHBondContact OD1-CE1 3.11Å; D98-H103 VanDerWaalsContact OD1-CE1 3.23Å; D98-H103 IonicContact OD1-ND1 3.24Å; D98-H103 PolarHBondContact OD1-ND1 3.3Å
99P93.3Very high92.4Very high17 Ų1785.4 Ų85.411%0.1144%0.44CS..  trans-74154.317431.6-34.5000110.5I40 W88 W91 T101 T102 H103I40-P99 HydrophobicContact CG2-CB 3.63Å; I40-P99 HydrophobicContact CG2-CG 3.82Å; W88-P99 HydrophobicContact CH2-CB 4.35Å; W88-P99 HydrophobicContact CZ3-CB 4.09Å; W91-P99 HydrophobicContact CD2-CB 4.44Å; W91-P99 HydrophobicContact CG-CB 4.17Å; P99-T101 WeakPolarHBondContact CG-OG1 3.42Å; P99-T101 PolarHBondContact O-N 3.23Å; P99-T101 VanDerWaalsContact O-N 3.08Å; P99-T102 PolarHBondContact O-N 3.18Å; P99-H103 PolarHBondContact O-N 3.39Å
100P92.3Very high92.3Very high19 Ų1989.2 Ų89.212%0.12346%0.455CS..THydrogen-bonded Turntrans-65.9-12.1178.629.5-36.7000113.4E87 W88 P104E87-P100 HydrophobicContact CB-CB 3.86Å; E87-P100 HydrophobicContact CB-CG 4.26Å; E87-P100 HydrophobicContact CG-CB 4.2Å; E87-P100 HydrophobicContact CG-CG 4.25Å; W88-P100 HydrophobicContact CD2-CG 3.43Å; W88-P100 VanDerWaalsContact CD2-CG 3.43Å; W88-P100 VanDerWaalsContact CE2-CG 3.41Å; W88-P100 HydrophobicContact CE3-CG 3.82Å; W88-P100 HydrophobicContact CG-CG 3.83Å; W88-P100 HydrophobicContact CH2-CG 4.17Å; W88-P100 HydrophobicContact CZ2-CG 3.82Å; W88-P100 HydrophobicContact CZ3-CG 4.17Å; P100-P104 VanDerWaalsContact O-CA 3.31Å; P100-P104 WeakPolarHBondContact O-CA 3.2Å
101T91.2Very high92Very high77 Ų7787.3 Ų87.347%0.47246%0.455SS..THydrogen-bonded Turntrans-69-36.7170.945.40000112.6W88 P99W88-T101 HydrophobicContact CH2-CG2 3.88Å; W88-T101 HydrophobicContact CZ2-CG2 3.78Å; P99-T101 WeakPolarHBondContact CG-OG1 3.42Å; P99-T101 PolarHBondContact O-N 3.23Å; P99-T101 VanDerWaalsContact O-N 3.08Å
102T91.1Very high91.7Very high92 Ų9291 Ų9156%0.56449%0.485SS*.THydrogen-bonded Turntrans-91.1-39.9177.6-50.10000111.2P99 P104P99-T102 PolarHBondContact O-N 3.18Å; T102-P104 WeakPolarHBondContact O-CD 3.28Å
103H90.9Very high91.2Very high105 Ų10597.9 Ų97.949%0.48652%0.517SS..SBendtrans-124.179.9-177.2-65.793.8000110D98 P99D98-H103 HydrophobicContact CB-CB 4.07Å; D98-H103 VanDerWaalsContact CB-ND1 3.3Å; D98-H103 WeakPolarHBondContact CB-ND1 3.33Å; D98-H103 VanDerWaalsContact CG-ND1 3.29Å; D98-H103 IonicContact OD1-CE1 3.23Å; D98-H103 PolarHBondContact OD1-CE1 3.11Å; D98-H103 VanDerWaalsContact OD1-CE1 3.23Å; D98-H103 IonicContact OD1-ND1 3.24Å; D98-H103 PolarHBondContact OD1-ND1 3.3Å; P99-H103 PolarHBondContact O-N 3.39Å
104P90.1Very high90.9Very high97 Ų9796.5 Ų96.563%0.6352%0.516SS*.PPolyproline II helixtrans-64.4146.1-177.926.7-34.2000111.1P100 T102P100-P104 VanDerWaalsContact O-CA 3.31Å; P100-P104 WeakPolarHBondContact O-CA 3.2Å; T102-P104 WeakPolarHBondContact O-CD 3.28Å
105P88.1Confident90.9Very high72 Ų7296.8 Ų96.847%0.46851%0.513SS..PPolyproline II helixtrans-65.8147.6175.230.1-36.2000110.9E87 P107E87-P105 HydrophobicContact CB-CG 4.03Å; P105-P107 WeakPolarHBondContact O-CD 3.24Å
106E89.6Confident90.8Very high150 Ų15097.9 Ų97.970%0.70152%0.516SS*.PPolyproline II helixtrans-62.1121.5173.7-68.7-178.117000110.6K108E106-K108 PolarHBondContact O-N 2.82Å
107P87.3Confident90.8Very high128 Ų12898.2 Ų98.283%0.83152%0.515SS*.PPolyproline II helixtrans-70.5123.2178.728.1-32.9000109.6P105P105-P107 WeakPolarHBondContact O-CD 3.24Å
108K91Very high91Very high108 Ų10898.2 Ų98.247%0.4752%0.518SS..  trans-117.4140.7172.8-54.1-177.5-179.4-178.80109.4E106 F110 L111E106-K108 PolarHBondContact O-N 2.82Å; K108-F110 HydrophobicContact CB-CD1 3.98Å; K108-F110 HydrophobicContact CB-CE1 3.6Å; K108-F110 HydrophobicContact CB-CE2 4.25Å; K108-F110 HydrophobicContact CB-CG 4.48Å; K108-F110 HydrophobicContact CB-CZ 3.77Å; K108-F110 HydrophobicContact CD-CE1 3.66Å; K108-F110 HydrophobicContact CD-CE2 4.15Å; K108-F110 HydrophobicContact CD-CZ 3.28Å; K108-F110 HydrophobicContact CG-CE1 4.2Å; K108-F110 HydrophobicContact CG-CZ 4.14Å; K108-F110 PolarHBondContact O-N 3.37Å; K108-L111 HydrophobicContact CB-CD1 4.08Å; K108-L111 HydrophobicContact CB-CG 4.03Å; K108-L111 HydrophobicContact CG-CD1 4.38Å; K108-L111 WeakPolarHBondContact O-CB 3.47Å; K108-L111 PolarHBondContact O-N 3.38Å
109K91.8Very high91Very high226 Ų22696.2 Ų96.298%0.98351%0.508SS*.THydrogen-bonded Turntrans-57-22.9-175.2-64.8-177.9178.6-178.80114.7
110F91.7Very high91.1Very high159 Ų15999.8 Ų99.870%0.69753%0.534SS*.THydrogen-bonded Turntrans-95.8-5.8-178.560-101.6000113.5K108K108-F110 HydrophobicContact CB-CD1 3.98Å; K108-F110 HydrophobicContact CB-CE1 3.6Å; K108-F110 HydrophobicContact CB-CE2 4.25Å; K108-F110 HydrophobicContact CB-CG 4.48Å; K108-F110 HydrophobicContact CB-CZ 3.77Å; K108-F110 HydrophobicContact CD-CE1 3.66Å; K108-F110 HydrophobicContact CD-CE2 4.15Å; K108-F110 HydrophobicContact CD-CZ 3.28Å; K108-F110 HydrophobicContact CG-CE1 4.2Å; K108-F110 HydrophobicContact CG-CZ 4.14Å; K108-F110 PolarHBondContact O-N 3.37Å
111L90.4Very high91.1Very high89 Ų89102.2 Ų102.247%0.46656%0.562SS.*SBendtrans-70.6138177-68.9174.5000109.3K108 E113K108-L111 HydrophobicContact CB-CD1 4.08Å; K108-L111 HydrophobicContact CB-CG 4.03Å; K108-L111 HydrophobicContact CG-CD1 4.38Å; K108-L111 WeakPolarHBondContact O-CB 3.47Å; K108-L111 PolarHBondContact O-N 3.38Å; L111-E113 PolarHBondContact O-N 2.75Å
112A88.1Confident91.1Very high78 Ų78100.3 Ų100.365%0.64555%0.552SS**  trans-63.3119.4175.800000109.8V114A112-V114 PolarHBondContact O-N 3.02Å
113E85.4Confident91.3Very high175 Ų175102.8 Ų102.882%0.81857%0.57SS**SBendtrans-61.5-37.2175.3-64.4-177.6176.300111K44 L111K44-E113 PolarHBondContact NZ-O 3.04Å; L111-E113 PolarHBondContact O-N 2.75Å
114V90.1Very high91.5Very high82 Ų82104.4 Ų104.450%0.49758%0.578SS.*SBendtrans-112.5111.2176.4-175.10000109Y45 A112Y45-V114 HydrophobicContact CE1-CG1 4.25Å; Y45-V114 WeakPolarHBondContact OH-CA 3.43Å; A112-V114 PolarHBondContact O-N 3.02Å
115H93.4Very high91.8Very high45 Ų45104.2 Ų104.221%0.20857%0.568CS.*  trans-56.1131.8164.1-177.565000110.8Y45 N71 S82 V84 P85Y45-H115 HydrophobicContact CE2-CB 3.85Å; Y45-H115 WeakPolarHBondContact OH-CA 2.87Å; Y45-H115 WeakPolarHBondContact OH-CB 3.33Å; Y45-H115 PolarHBondContact OH-N 3.13Å; Y45-H115 PolarHBondContact OH-O 3.2Å; N71-H115 PolarHBondContact ND2-O 2.85Å; S82-H115 PolarHBondContact O-NE2 2.84Å; V84-H115 PolarHBondContact O-NE2 3.37Å; P85-H115 HydrophobicContact CB-CB 4.1Å
116Q92.7Very high92.2Very high137 Ų137109.5 Ų109.564%0.6458%0.58SS**  trans-106.4126.4173.5-67.4-177-13.400108.3
117F93.6Very high92.5Very high34 Ų34106.9 Ų106.915%0.14957%0.574CS.*  trans-70.2174.7170.962-103.6000110.4M70 N71 K73 M83 V119M70-F117 HydrophobicContact CG-CD1 4.25Å; M70-F117 HydrophobicContact SD-CD1 4.42Å; N71-F117 HydrophobicContact CB-CD1 4.38Å; N71-F117 HydrophobicContact CB-CE1 3.87Å; K73-F117 HydrophobicContact CB-CE1 4.24Å; K73-F117 HydrophobicContact CB-CZ 3.96Å; K73-F117 HydrophobicContact CD-CE2 4.11Å; K73-F117 HydrophobicContact CD-CZ 3.79Å; K73-F117 HydrophobicContact CG-CZ 4.5Å; M83-F117 HydrophobicContact CG-CB 4.14Å; F117-V119 PolarHBondContact O-N 2.56Å; F117-V119 VanDerWaalsContact O-N 3.13Å
118N95.4Very high93Very high100 Ų100105.5 Ų105.554%0.53557%0.565SS.*  trans-61.3114.5-179.9-176.911.9000111.9S82 S120S82-N118 WeakPolarHBondContact OG-CB 3.5Å; S82-N118 PolarHBondContact OG-N 3.3Å; N118-S120 VanDerWaalsContact OD1-CB 3.24Å; N118-S120 WeakPolarHBondContact OD1-CB 3.32Å; N118-S120 PolarHBondContact OD1-N 3.07Å
119V94.3Very high93.3Very high30 Ų30108.1 Ų108.118%0.18257%0.573CS.*  trans-96.610.5-179.2-710000113.6F117 G121 S122 Q124 Q125F117-V119 PolarHBondContact O-N 2.56Å; F117-V119 VanDerWaalsContact O-N 3.13Å; V119-G121 PolarHBondContact O-N 3.12Å; V119-S122 WeakPolarHBondContact O-CB 3.43Å; V119-S122 PolarHBondContact O-N 2.68Å; V119-S122 VanDerWaalsContact O-N 3.1Å; V119-S122 PolarHBondContact O-OG 3.07Å; V119-Q124 HydrophobicContact CB-CB 4.05Å; V119-Q124 HydrophobicContact CG1-CB 4.1Å; V119-Q124 HydrophobicContact CG2-CB 4.44Å; V119-Q124 VanDerWaalsContact CG2-O 3.32Å; V119-Q124 WeakPolarHBondContact CG2-O 3.34Å; V119-Q125 WeakPolarHBondContact O-CB 3.34Å
120S94.4Very high93.5Very high93 Ų93102.3 Ų102.365%0.6556%0.559SS**THydrogen-bonded Turntrans-56.7136175.6-171.60000111.8N118 S122N118-S120 VanDerWaalsContact OD1-CB 3.24Å; N118-S120 WeakPolarHBondContact OD1-CB 3.32Å; N118-S120 PolarHBondContact OD1-N 3.07Å; S120-S122 PolarHBondContact O-N 3.05Å
121G92.4Very high93.8Very high69 Ų69100.5 Ų100.571%0.71156%0.561SS**THydrogen-bonded Turntrans76.9-0.3-176.900000114.8V119V119-G121 PolarHBondContact O-N 3.12Å
122S92.3Very high94.1Very high38 Ų38101 Ų10127%0.26657%0.568SS.*SBendtrans-100.1167.4172.983.10000111.5V119 S120 Q124 Q125V119-S122 WeakPolarHBondContact O-CB 3.43Å; V119-S122 PolarHBondContact O-N 2.68Å; V119-S122 VanDerWaalsContact O-N 3.1Å; V119-S122 PolarHBondContact O-OG 3.07Å; S120-S122 PolarHBondContact O-N 3.05Å; S122-Q124 PolarHBondContact O-N 3.1Å; S122-Q124 VanDerWaalsContact O-N 3.07Å; S122-Q124 PolarHBondContact OG-N 3.33Å; S122-Q124 VanDerWaalsContact OG-N 3.12Å; S122-Q125 WeakPolarHBondContact O-CB 3.24Å; S122-Q125 VanDerWaalsContact O-CG 3.25Å; S122-Q125 WeakPolarHBondContact O-CG 3.25Å; S122-Q125 PolarHBondContact O-N 3.47Å; S122-Q125 VanDerWaalsContact O-N 3.07Å
123P95.2Very high94.5Very high143 Ų143108.4 Ų108.493%0.92958%0.579SS**THydrogen-bonded Turntrans-58.6-17.8170.9-24.735.3000114.5
124Q94.4Very high95Very high140 Ų140105.6 Ų105.665%0.65456%0.564SS**THydrogen-bonded Turntrans-935.9179.3-63.3174.92.200113V119 S122V119-Q124 HydrophobicContact CB-CB 4.05Å; V119-Q124 HydrophobicContact CG1-CB 4.1Å; V119-Q124 HydrophobicContact CG2-CB 4.44Å; V119-Q124 VanDerWaalsContact CG2-O 3.32Å; V119-Q124 WeakPolarHBondContact CG2-O 3.34Å; S122-Q124 PolarHBondContact O-N 3.1Å; S122-Q124 VanDerWaalsContact O-N 3.07Å; S122-Q124 PolarHBondContact OG-N 3.33Å; S122-Q124 VanDerWaalsContact OG-N 3.12Å
125Q96.1Very high95.4Very high92 Ų92110.8 Ų110.843%0.4358%0.58SS.*SBendtrans-61.5149.1179.271.4-1757.900112.3V119 S122 V127V119-Q125 WeakPolarHBondContact O-CB 3.34Å; S122-Q125 WeakPolarHBondContact O-CB 3.24Å; S122-Q125 VanDerWaalsContact O-CG 3.25Å; S122-Q125 WeakPolarHBondContact O-CG 3.25Å; S122-Q125 PolarHBondContact O-N 3.47Å; S122-Q125 VanDerWaalsContact O-N 3.07Å; Q125-V127 HydrophobicContact CG-CG2 4.44Å; Q125-V127 PolarHBondContact O-N 3.36Å
126Y96.3Very high95.6Very high183 Ų183115.2 Ų115.272%0.71860%0.604SS**  trans-66.9125.8174.3173.9-107.9000110.9P128Y126-P128 HydrophobicContact CE1-CB 4.1Å
127V97.1Very high95.7Very high95 Ų95116.1 Ų116.158%0.57661%0.608SS**  trans-114.2118.8173-179.10000108.2Q125Q125-V127 HydrophobicContact CG-CG2 4.44Å; Q125-V127 PolarHBondContact O-N 3.36Å
128P97.3Very high95.8Very high99 Ų99120.6 Ų120.664%0.64363%0.629SS**  trans-67.8140-179.628.2-34000110.8Y126Y126-P128 HydrophobicContact CE1-CB 4.1Å
129Y96.5Very high95.8Very high163 Ų163125.5 Ų125.564%0.63964%0.64SS**  trans-138.1153.8173.663.5-87.6000109.8T131Y129-T131 HydrophobicContact CD2-CG2 4.36Å; Y129-T131 HydrophobicContact CE2-CG2 3.83Å; Y129-T131 PolarHBondContact O-N 3.34Å; Y129-T131 VanDerWaalsContact O-N 3.17Å
130P96.9Very high95.9Very high105 Ų105129.8 Ų129.868%0.68267%0.666SS**  trans-65.3116.8171.826-32000109.5T132P130-T132 PolarHBondContact O-N 3.17Å
131T97.4Very high95.8Very high121 Ų121129.1 Ų129.174%0.74266%0.659SS**  trans-76.8-3.1173.456.20000112.5Y129Y129-T131 HydrophobicContact CD2-CG2 4.36Å; Y129-T131 HydrophobicContact CE2-CG2 3.83Å; Y129-T131 PolarHBondContact O-N 3.34Å; Y129-T131 VanDerWaalsContact O-N 3.17Å
132T97.4Very high95.9Very high100 Ų100130.9 Ų130.961%0.61366%0.659SS**SBendtrans-83.9143.817656.10000111.1P130P130-T132 PolarHBondContact O-N 3.17Å
133R96.2Very high95.7Very high232 Ų232138.2 Ų138.288%0.87569%0.686SS**PPolyproline II helixtrans-77162.4170.7-60.7-179-175.3-178.11110.1K135R133-K135 PolarHBondContact O-N 3.36Å
134K96.4Very high94.9Very high117 Ų117136.7 Ų136.751%0.50969%0.685SS.*PPolyproline II helixtrans-56.1129.5172-169.3-178.8-162154.80110.5I136 E138K134-I136 VanDerWaalsContact CD-O 3.27Å; K134-I136 WeakPolarHBondContact CD-O 3.01Å; K134-I136 WeakPolarHBondContact CE-O 3.07Å; K134-I136 VanDerWaalsContact CG-O 3.29Å; K134-I136 WeakPolarHBondContact CG-O 3.19Å; K134-E138 VanDerWaalsContact CE-CD 3.44Å; K134-E138 WeakPolarHBondContact CE-OE1 3.27Å; K134-E138 WeakPolarHBondContact CE-OE2 3.29Å; K134-E138 IonicContact NZ-OE1 2.58Å; K134-E138 PolarHBondContact NZ-OE1 2.57Å; K134-E138 IonicContact NZ-OE2 2.57Å; K134-E138 PolarHBondContact NZ-OE2 2.58Å
135K97.4Very high93.7Very high191 Ų191133.8 Ų133.883%0.8369%0.693SS**SBendtrans-83-38.6-177.3-66.8-174.2178.1-178.20113.6R133R133-K135 PolarHBondContact O-N 3.36Å
136I97.1Very high92.1Very high137 Ų137133.9 Ų133.970%0.70371%0.709SS**SBendtrans-114123.8-176.3-59.1173.5000107.3K134K134-I136 VanDerWaalsContact CD-O 3.27Å; K134-I136 WeakPolarHBondContact CD-O 3.01Å; K134-I136 WeakPolarHBondContact CE-O 3.07Å; K134-I136 VanDerWaalsContact CG-O 3.29Å; K134-I136 WeakPolarHBondContact CG-O 3.19Å
137H96.4Very high90.1Very high157 Ų157137.7 Ų137.773%0.72773%0.734SS**PPolyproline II helixtrans-91127.1175.5-64.6-75.5000109.3
138E95.9Very high89.8Confident127 Ų127139.9 Ų139.959%0.59374%0.742SS**PPolyproline II helixtrans-76146.5173.7-5685.6173.400110.7K134K134-E138 VanDerWaalsContact CE-CD 3.44Å; K134-E138 WeakPolarHBondContact CE-OE1 3.27Å; K134-E138 WeakPolarHBondContact CE-OE2 3.29Å; K134-E138 IonicContact NZ-OE1 2.58Å; K134-E138 PolarHBondContact NZ-OE1 2.57Å; K134-E138 IonicContact NZ-OE2 2.57Å; K134-E138 PolarHBondContact NZ-OE2 2.58Å
139W95.5Very high89.4Confident203 Ų203142 Ų14277%0.76975%0.747SS**PPolyproline II helixtrans-70.9128.7163.6175.773.6000109.7P141W139-P141 HydrophobicContact CE3-CB 4.27Å; W139-P141 HydrophobicContact CH2-CB 3.59Å; W139-P141 HydrophobicContact CZ2-CB 4.26Å; W139-P141 HydrophobicContact CZ3-CB 3.59Å; W139-P141 HydrophobicContact CZ3-CG 4.42Å
140V94.9Very high89Confident121 Ų121140.8 Ų140.873%0.73375%0.753SS**PPolyproline II helixtrans-95.6116.1174.9-179.20000108.2
141P93.6Very high88.5Confident78 Ų78142.9 Ų142.951%0.50676%0.757SS.*PPolyproline II helixtrans-66.3148.9-179.125.6-33000111.8W139W139-P141 HydrophobicContact CE3-CB 4.27Å; W139-P141 HydrophobicContact CH2-CB 3.59Å; W139-P141 HydrophobicContact CZ2-CB 4.26Å; W139-P141 HydrophobicContact CZ3-CB 3.59Å; W139-P141 HydrophobicContact CZ3-CG 4.42Å
142P92.8Very high88Confident107 Ų107144.3 Ų144.370%0.69576%0.758SS**PPolyproline II helixtrans-63.6144171.627.9-33.7000110.5A144P142-A144 PolarHBondContact O-N 3.26Å
143K88.8Confident87.4Confident191 Ų191147.3 Ų147.383%0.8377%0.768SS**PPolyproline II helixtrans-67.3124.8174.1-67.3-175.3-179.51800109.2G145K143-G145 PolarHBondContact O-N 3.37Å
144A79Confident86.7Confident112 Ų112141.2 Ų141.293%0.92676%0.76SS**THydrogen-bonded Turntrans-63.3121.1171.900000109.4P142P142-A144 PolarHBondContact O-N 3.26Å
145G69.8Low86Confident79 Ų79143.1 Ų143.181%0.81478%0.779SS**THydrogen-bonded Turntrans113.48.8175.300000117.1K143 Q147K143-G145 PolarHBondContact O-N 3.37Å; G145-Q147 VanDerWaalsContact C-N 3.34Å; G145-Q147 PolarHBondContact O-N 3.35Å
146A60.8Low85Confident93 Ų93139.1 Ų139.177%0.76978%0.775SS**  trans-91.769.9165.300000110.1
147Q56.1Low83.9Confident264 Ų264139.3 Ų139.3100%1.23478%0.782SS**  trans-130.20163-77.3-171.7-4.800108.2G145G145-Q147 VanDerWaalsContact C-N 3.34Å; G145-Q147 PolarHBondContact O-N 3.35Å

Retrieved 147 of 147 residues in 188.4 ms (Link to these results)

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