A0A2K5YQS2_MANLE Loading...

Zinc finger protein 12

Transcriptional repressor which suppresses activation protein 1 (AP-1)- and serum response element (SRE)-mediated transcriptional activity.

AlphaFold DB , UniProt , Accession A0A2K5YQS2, Species MANLE (Mandrillus leucophaeus, Drill), Gene ZNF12, Length 697 aa.

Structure Viewer
Loading PAE data...
(Predicted Aligned Error values between residue pairs)
Error loading PAE data: please refresh the page.

 

Download Structure   PDB   PAE   Table  
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
1M36.3Very low51.3Low250 Ų250120.2 Ų120.2100%1.23268%0.679SS**  0115.90-69.3171.117300108.2
2S31.5Very low53Low120 Ų120119.5 Ų119.584%0.83967%0.673SS**  trans-104.1110.8171.147.40000108.3S4S2-S4 PolarHBondContact O-N 3.33Å
3K38.2Very low54.3Low200 Ų200114.4 Ų114.487%0.8765%0.646SS**PPolyproline II helixtrans-67.2118.9167.8-73.5-172178.4-173.50107.8L5K3-L5 PolarHBondContact O-N 3.06Å
4S36.6Very low55.7Low115 Ų115107.7 Ų107.780%0.80461%0.612SS**PPolyproline II helixtrans-65.3122.1157.446.70000107.9S2S2-S4 PolarHBondContact O-N 3.33Å
5L41.9Very low57Low163 Ų163105.9 Ų105.985%0.85360%0.604SS**PPolyproline II helixtrans-66.4144.9161-80.477.3000107.9K3K3-L5 PolarHBondContact O-N 3.06Å
6G50.9Low58.2Low57 Ų57104.8 Ų104.859%0.58860%0.595SS**  trans-69.2174.6172.800000112.2V8G6-V8 PolarHBondContact O-N 3.06Å
7P58.4Low59.2Low97 Ų97101.6 Ų101.663%0.6357%0.573SS**PPolyproline II helixtrans-60.9135.5170.428.1-34.2000110.3S9 Y49P7-S9 PolarHBondContact O-N 2.82Å; P7-Y49 HydrophobicContact CB-CE1 3.7Å
8V60.2Low60Low76 Ų7698.4 Ų98.446%0.46156%0.556SS.*PPolyproline II helixtrans-69.8124177.5-179.10000108.8G6 D12 V13G6-V8 PolarHBondContact O-N 3.06Å; V8-D12 HydrophobicContact CG1-CB 3.89Å; V8-V13 HydrophobicContact CG1-CG1 3.87Å
9S67.7Low60.4Low51 Ų5197.3 Ų97.336%0.35755%0.546SS..PPolyproline II helixtrans-90.5168.2176.381.60000111.4P7 K11 D12P7-S9 PolarHBondContact O-N 2.82Å; S9-K11 PolarHBondContact O-N 3.39Å; S9-K11 PolarHBondContact OG-N 3.18Å; S9-D12 WeakPolarHBondContact CA-OD2 3.48Å; S9-D12 VanDerWaalsContact CB-OD2 3.22Å; S9-D12 WeakPolarHBondContact CB-OD2 3.39Å; S9-D12 PolarHBondContact N-OD2 3.5Å; S9-D12 PolarHBondContact O-N 3.43Å; S9-D12 VanDerWaalsContact O-N 3.15Å; S9-D12 PolarHBondContact OG-OD2 3.39Å
10F72.1Confident60.7Low17 Ų1798.9 Ų98.98%0.07555%0.549CS..G310 helixtrans-59.8-33.4173.4-176.9-94.7000112.3D12 V13 A14 Y41 L44 P54 I57F10-D12 PolarHBondContact O-N 3.09Å; F10-V13 WeakPolarHBondContact O-CG2 3.43Å; F10-V13 PolarHBondContact O-N 3.14Å; F10-A14 HydrophobicContact CD1-CB 4.05Å; F10-A14 HydrophobicContact CE1-CB 3.65Å; F10-A14 HydrophobicContact CZ-CB 4.14Å; F10-A14 WeakPolarHBondContact O-CB 3.37Å; F10-A14 PolarHBondContact O-N 3.44Å; F10-Y41 HydrophobicContact CD2-CD2 4.23Å; F10-Y41 HydrophobicContact CE2-CD2 4.46Å; F10-L44 HydrophobicContact CB-CD1 4.15Å; F10-L44 HydrophobicContact CD2-CD1 3.98Å; F10-P54 HydrophobicContact CB-CG 4.33Å; F10-P54 HydrophobicContact CD1-CB 4.04Å; F10-P54 HydrophobicContact CD1-CG 3.48Å; F10-P54 VanDerWaalsContact CD1-CG 3.48Å; F10-P54 HydrophobicContact CD2-CG 4.37Å; F10-P54 HydrophobicContact CE1-CB 4.06Å; F10-P54 HydrophobicContact CE1-CG 3.85Å; F10-P54 HydrophobicContact CG-CG 3.78Å; F10-P54 HydrophobicContact CZ-CG 4.46Å; F10-I57 HydrophobicContact CE1-CG1 4.29Å; F10-I57 HydrophobicContact CE2-CD1 3.97Å; F10-I57 HydrophobicContact CE2-CG1 4.08Å; F10-I57 HydrophobicContact CZ-CD1 3.6Å; F10-I57 HydrophobicContact CZ-CG1 3.73Å
11K70.3Confident61.4Low176 Ų17698.6 Ų98.677%0.76554%0.544SS*.G310 helixtrans-68.5-19178.4-66.7-163.6175.8-164.20113.9S9 V13S9-K11 PolarHBondContact O-N 3.39Å; S9-K11 PolarHBondContact OG-N 3.18Å; K11-V13 VanDerWaalsContact C-N 3.31Å
12D72.3Confident63.4Low112 Ų11287 Ų8760%0.59949%0.486SS*.G310 helixtrans-83.9-8177.4-56-70.6000112.9V8 S9 F10V8-D12 HydrophobicContact CG1-CB 3.89Å; S9-D12 WeakPolarHBondContact CA-OD2 3.48Å; S9-D12 VanDerWaalsContact CB-OD2 3.22Å; S9-D12 WeakPolarHBondContact CB-OD2 3.39Å; S9-D12 PolarHBondContact N-OD2 3.5Å; S9-D12 PolarHBondContact O-N 3.43Å; S9-D12 VanDerWaalsContact O-N 3.15Å; S9-D12 PolarHBondContact OG-OD2 3.39Å; F10-D12 PolarHBondContact O-N 3.09Å
13V69.3Low65.4Low53 Ų5386.2 Ų86.232%0.32147%0.469SS..THydrogen-bonded Turntrans-131-1.9179.7-60.30000113.9V8 F10 K11 N40 L44V8-V13 HydrophobicContact CG1-CG1 3.87Å; F10-V13 WeakPolarHBondContact O-CG2 3.43Å; F10-V13 PolarHBondContact O-N 3.14Å; K11-V13 VanDerWaalsContact C-N 3.31Å; V13-N40 PolarHBondContact O-ND2 2.77Å; V13-L44 HydrophobicContact CG2-CD1 3.7Å
14A74Confident67.1Low21 Ų2184.3 Ų84.317%0.17446%0.463CS..  trans-78.6155.6167.500000110.4F10F10-A14 HydrophobicContact CD1-CB 4.05Å; F10-A14 HydrophobicContact CE1-CB 3.65Å; F10-A14 HydrophobicContact CZ-CB 4.14Å; F10-A14 WeakPolarHBondContact O-CB 3.37Å; F10-A14 PolarHBondContact O-N 3.44Å
15V75.1Confident69.1Low81 Ų8180.3 Ų80.349%0.49143%0.433SS..  trans-127.1115.2166.7176.70000104.2F17 Y33 M37V15-F17 HydrophobicContact CG1-CE2 4.48Å; V15-F17 HydrophobicContact CG1-CZ 4.46Å; V15-Y33 WeakPolarHBondContact O-CE2 3.44Å; V15-Y33 PolarHBondContact O-OH 3.42Å; V15-M37 HydrophobicContact CB-CE 3.74Å; V15-M37 HydrophobicContact CG2-CE 4.1Å; V15-M37 VanDerWaalsContact N-CE 3.27Å
16D76.6Confident70.7Confident88 Ų8875.7 Ų75.747%0.47141%0.409SS..  trans-92.2149.4177.1-62.1-49.8000109.5I68D16-I68 HydrophobicContact CB-CD1 4.21Å
17F75.8Confident71.6Confident50 Ų5077.8 Ų77.822%0.21941%0.412CS..  trans-121.5141178-78-69.5000111.4V15 E21 W22 L25 Y33V15-F17 HydrophobicContact CG1-CE2 4.48Å; V15-F17 HydrophobicContact CG1-CZ 4.46Å; F17-E21 HydrophobicContact CD1-CB 3.83Å; F17-W22 HydrophobicContact CB-CB 4.36Å; F17-W22 HydrophobicContact CB-CE3 4.2Å; F17-W22 AromaticContact CD2-CE3 3.82Å; F17-W22 HydrophobicContact CD2-CE3 3.82Å; F17-W22 HydrophobicContact CD2-CZ3 4.06Å; F17-W22 HydrophobicContact CG-CE3 4.25Å; F17-L25 HydrophobicContact CD2-CD1 4.04Å; F17-L25 HydrophobicContact CE1-CD1 4.3Å; F17-L25 HydrophobicContact CE1-CD2 4.43Å; F17-L25 HydrophobicContact CE2-CD1 3.75Å; F17-L25 HydrophobicContact CG-CD1 4.43Å; F17-L25 HydrophobicContact CZ-CD1 3.89Å; F17-L25 HydrophobicContact CZ-CD2 4.25Å; F17-Y33 AromaticContact CD2-CD2 3.99Å; F17-Y33 HydrophobicContact CD2-CD2 3.99Å; F17-Y33 AromaticContact CD2-CE2 3.63Å; F17-Y33 HydrophobicContact CD2-CE2 3.63Å; F17-Y33 AromaticContact CE2-CD2 3.56Å; F17-Y33 HydrophobicContact CE2-CD2 3.56Å; F17-Y33 AromaticContact CE2-CE2 3.61Å; F17-Y33 HydrophobicContact CE2-CE2 3.61Å; F17-Y33 HydrophobicContact CE2-CG 4.4Å
18T72.9Confident72.1Confident44 Ų4480.5 Ų80.527%0.2742%0.416SS..BIsolated β-bridgetrans-68.8165.6165.160.60000111.2E20 E21 W22T18-E20 VanDerWaalsContact C-N 3.28Å; T18-E20 PolarHBondContact O-N 3.39Å; T18-E21 WeakPolarHBondContact CB-OE2 3.25Å; T18-E21 WeakPolarHBondContact CG2-OE2 3.41Å; T18-E21 PolarHBondContact N-OE2 2.86Å; T18-E21 PolarHBondContact O-N 2.67Å; T18-E21 WeakPolarHBondContact OG1-CB 3.42Å; T18-E21 WeakPolarHBondContact OG1-CG 3.42Å; T18-E21 PolarHBondContact OG1-N 3.06Å; T18-E21 PolarHBondContact OG1-OE2 3.12Å; T18-W22 VanDerWaalsContact O-CB 3.32Å; T18-W22 WeakPolarHBondContact O-CB 3.35Å; T18-W22 PolarHBondContact O-N 2.98Å
19Q67.7Low72.5Confident78 Ų7881.2 Ų81.236%0.36442%0.415SS..Hα-helixtrans-62.6-39.3176.7-174.6165.2-14.200111.3W22 Q23 W67Q19-W22 PolarHBondContact O-N 3.26Å; Q19-Q23 WeakPolarHBondContact O-CG 3.36Å; Q19-Q23 PolarHBondContact O-N 3.35Å; Q19-W67 HydrophobicContact CB-CB 4.49Å; Q19-W67 HydrophobicContact CB-CD2 4.26Å; Q19-W67 HydrophobicContact CB-CG 3.89Å; Q19-W67 HydrophobicContact CG-CD2 3.97Å; Q19-W67 HydrophobicContact CG-CG 4.13Å; Q19-W67 HydrophobicContact CG-CZ2 4.08Å
20E67Low73Confident128 Ų12880.6 Ų80.660%0.59841%0.406SS*.Hα-helixtrans-68-39-178.7-68.863.5-145.100112.2T18 Q24T18-E20 VanDerWaalsContact C-N 3.28Å; T18-E20 PolarHBondContact O-N 3.39Å; E20-Q24 WeakPolarHBondContact O-CG 3.32Å; E20-Q24 PolarHBondContact O-NE2 3.28Å
21E73.8Confident72.9Confident93 Ų9384.6 Ų84.644%0.43543%0.427SS..Hα-helixtrans-72.4-43.7173.5-68.7164.5133.100111.2F17 T18 Q23 Q24 L25F17-E21 HydrophobicContact CD1-CB 3.83Å; T18-E21 WeakPolarHBondContact CB-OE2 3.25Å; T18-E21 WeakPolarHBondContact CG2-OE2 3.41Å; T18-E21 PolarHBondContact N-OE2 2.86Å; T18-E21 PolarHBondContact O-N 2.67Å; T18-E21 WeakPolarHBondContact OG1-CB 3.42Å; T18-E21 WeakPolarHBondContact OG1-CG 3.42Å; T18-E21 PolarHBondContact OG1-N 3.06Å; T18-E21 PolarHBondContact OG1-OE2 3.12Å; E21-Q23 VanDerWaalsContact C-N 3.27Å; E21-Q23 PolarHBondContact O-N 2.87Å; E21-Q24 WeakPolarHBondContact O-CA 3.43Å; E21-Q24 WeakPolarHBondContact O-CB 3.11Å; E21-Q24 PolarHBondContact O-N 2.94Å; E21-L25 PolarHBondContact O-N 3.11Å
22W79.6Confident73.4Confident8 Ų880.2 Ų80.23%0.0342%0.415CS..Hα-helixtrans-62.3-33.4-179.8-173.9-94.2000112.7F17 T18 Q19 Q24 L25 K30 Y33 E65 P66 W67F17-W22 HydrophobicContact CB-CB 4.36Å; F17-W22 HydrophobicContact CB-CE3 4.2Å; F17-W22 AromaticContact CD2-CE3 3.82Å; F17-W22 HydrophobicContact CD2-CE3 3.82Å; F17-W22 HydrophobicContact CD2-CZ3 4.06Å; F17-W22 HydrophobicContact CG-CE3 4.25Å; T18-W22 VanDerWaalsContact O-CB 3.32Å; T18-W22 WeakPolarHBondContact O-CB 3.35Å; T18-W22 PolarHBondContact O-N 2.98Å; Q19-W22 PolarHBondContact O-N 3.26Å; W22-Q24 VanDerWaalsContact C-N 3.26Å; W22-Q24 PolarHBondContact O-N 2.92Å; W22-L25 HydrophobicContact CD2-CD1 4.24Å; W22-L25 HydrophobicContact CE3-CD1 3.56Å; W22-L25 HydrophobicContact CZ3-CD1 3.81Å; W22-L25 PolarHBondContact O-N 2.8Å; W22-K30 HydrophobicContact CH2-CB 4.07Å; W22-K30 HydrophobicContact CH2-CG 3.96Å; W22-K30 HydrophobicContact CZ2-CB 3.92Å; W22-K30 HydrophobicContact CZ2-CD 3.77Å; W22-K30 HydrophobicContact CZ2-CG 3.61Å; W22-K30 VanDerWaalsContact NE1-CE 3.3Å; W22-K30 WeakPolarHBondContact O-CE 3.42Å; W22-K30 PolarHBondContact O-NZ 3.49Å; W22-Y33 AromaticContact CH2-CD1 3.49Å; W22-Y33 HydrophobicContact CH2-CD1 3.49Å; W22-Y33 VanDerWaalsContact CH2-CD1 3.49Å; W22-Y33 HydrophobicContact CH2-CE1 4.01Å; W22-Y33 HydrophobicContact CH2-CG 4.11Å; W22-Y33 AromaticContact CZ3-CD1 3.37Å; W22-Y33 HydrophobicContact CZ3-CD1 3.37Å; W22-Y33 HydrophobicContact CZ3-CD2 4.36Å; W22-Y33 AromaticContact CZ3-CE1 3.65Å; W22-Y33 HydrophobicContact CZ3-CE1 3.65Å; W22-Y33 AromaticContact CZ3-CG 3.74Å; W22-Y33 HydrophobicContact CZ3-CG 3.74Å; W22-E65 PolarHBondContact NE1-OE1 3.38Å; W22-P66 HydrophobicContact CD2-CG 4.21Å; W22-P66 VanDerWaalsContact CE2-CD 3.46Å; W22-P66 HydrophobicContact CE3-CG 4.04Å; W22-P66 HydrophobicContact CH2-CG 3.72Å; W22-P66 VanDerWaalsContact CZ2-CD 3.4Å; W22-P66 HydrophobicContact CZ2-CG 3.87Å; W22-P66 HydrophobicContact CZ3-CG 3.81Å; W22-W67 HydrophobicContact CB-CB 4.35Å; W22-W67 HydrophobicContact CB-CE3 4.25Å; W22-W67 AromaticContact CD1-CE3 3.3Å; W22-W67 AromaticContact CD1-CZ3 3.56Å; W22-W67 AromaticContact CG-CE3 3.87Å; W22-W67 HydrophobicContact CG-CE3 3.87Å; W22-W67 AromaticContact NE1-CE3 3.93Å
23Q71.9Confident74Confident102 Ų10275.8 Ų75.848%0.47739%0.39SS..THydrogen-bonded Turntrans-76.9-7.6174.2-64.6-59.2-23.600114Q19 E21 W67Q19-Q23 WeakPolarHBondContact O-CG 3.36Å; Q19-Q23 PolarHBondContact O-N 3.35Å; E21-Q23 VanDerWaalsContact C-N 3.27Å; E21-Q23 PolarHBondContact O-N 2.87Å; Q23-W67 VanDerWaalsContact NE2-CZ3 3.28Å
24Q74.8Confident74.5Confident160 Ų16077.8 Ų77.875%0.74839%0.392SS*.THydrogen-bonded Turntrans-93.2-15.2170.9-71.7171.472.900113.4E20 E21 W22E20-Q24 WeakPolarHBondContact O-CG 3.32Å; E20-Q24 PolarHBondContact O-NE2 3.28Å; E21-Q24 WeakPolarHBondContact O-CA 3.43Å; E21-Q24 WeakPolarHBondContact O-CB 3.11Å; E21-Q24 PolarHBondContact O-N 2.94Å; W22-Q24 VanDerWaalsContact C-N 3.26Å; W22-Q24 PolarHBondContact O-N 2.92Å
25L78.1Confident74.6Confident32 Ų3281.5 Ų81.517%0.16841%0.409CS..SBendtrans-72.7132.9176.1-61.5179000111.5F17 E21 W22 Q29 K30F17-L25 HydrophobicContact CD2-CD1 4.04Å; F17-L25 HydrophobicContact CE1-CD1 4.3Å; F17-L25 HydrophobicContact CE1-CD2 4.43Å; F17-L25 HydrophobicContact CE2-CD1 3.75Å; F17-L25 HydrophobicContact CG-CD1 4.43Å; F17-L25 HydrophobicContact CZ-CD1 3.89Å; F17-L25 HydrophobicContact CZ-CD2 4.25Å; E21-L25 PolarHBondContact O-N 3.11Å; W22-L25 HydrophobicContact CD2-CD1 4.24Å; W22-L25 HydrophobicContact CE3-CD1 3.56Å; W22-L25 HydrophobicContact CZ3-CD1 3.81Å; W22-L25 PolarHBondContact O-N 2.8Å; L25-Q29 HydrophobicContact CB-CB 4.22Å; L25-Q29 HydrophobicContact CD2-CB 4.38Å; L25-K30 HydrophobicContact CB-CG 3.84Å; L25-K30 WeakPolarHBondContact O-CE 3.49Å
26D75.2Confident75Confident66 Ų6680.7 Ų80.735%0.35340%0.404SS..  trans-71.5165.3173.776.849.8000112.3E28 Q29 K30D26-E28 VanDerWaalsContact C-N 3.29Å; D26-E28 PolarHBondContact O-N 3.2Å; D26-E28 WeakPolarHBondContact OD1-CA 3.25Å; D26-E28 WeakPolarHBondContact OD1-CB 3.4Å; D26-E28 PolarHBondContact OD1-N 3.31Å; D26-Q29 PolarHBondContact O-N 3Å; D26-Q29 WeakPolarHBondContact OD1-CG 3.49Å; D26-Q29 PolarHBondContact OD1-N 3.12Å; D26-Q29 WeakPolarHBondContact OD2-CG 3.45Å; D26-Q29 PolarHBondContact OD2-NE2 3.19Å; D26-K30 PolarHBondContact O-N 3.5Å
27P70.2Confident75.4Confident100 Ų10076.9 Ų76.965%0.64938%0.383SS*.Hα-helixtrans-60.8-31.6-177.4-25.936.3000114.8I31P27-I31 WeakPolarHBondContact O-CD1 3.31Å; P27-I31 WeakPolarHBondContact O-CG1 3.32Å; P27-I31 PolarHBondContact O-N 2.82Å; P27-I31 VanDerWaalsContact O-N 3.1Å
28E69.9Low75.5Confident154 Ų15476.6 Ų76.672%0.7238%0.384SS*.Hα-helixtrans-75.2-36.2178.7-60-169.6170.800110.8D26 I31 T32D26-E28 VanDerWaalsContact C-N 3.29Å; D26-E28 PolarHBondContact O-N 3.2Å; D26-E28 WeakPolarHBondContact OD1-CA 3.25Å; D26-E28 WeakPolarHBondContact OD1-CB 3.4Å; D26-E28 PolarHBondContact OD1-N 3.31Å; E28-I31 PolarHBondContact O-N 3.21Å; E28-T32 VanDerWaalsContact O-CB 3.31Å; E28-T32 WeakPolarHBondContact O-CB 3.43Å; E28-T32 PolarHBondContact O-N 3.38Å; E28-T32 PolarHBondContact O-OG1 3.14Å
29Q69Low76Confident91 Ų9180.3 Ų80.343%0.42540%0.398SS..Hα-helixtrans-63.9-45.3171.5-66.517320.100111.5L25 D26 I31 T32 Y33L25-Q29 HydrophobicContact CB-CB 4.22Å; L25-Q29 HydrophobicContact CD2-CB 4.38Å; D26-Q29 PolarHBondContact O-N 3Å; D26-Q29 WeakPolarHBondContact OD1-CG 3.49Å; D26-Q29 PolarHBondContact OD1-N 3.12Å; D26-Q29 WeakPolarHBondContact OD2-CG 3.45Å; D26-Q29 PolarHBondContact OD2-NE2 3.19Å; Q29-I31 PolarHBondContact O-N 3.38Å; Q29-T32 PolarHBondContact O-N 3.34Å; Q29-Y33 WeakPolarHBondContact O-CB 3.27Å; Q29-Y33 PolarHBondContact O-N 3.4Å
30K78.1Confident76.6Confident38 Ų3878.9 Ų78.917%0.16539%0.393CS..Hα-helixtrans-61.9-40176.6-71.7-173.1174.8-171.50112.6W22 L25 D26 R34 E65W22-K30 HydrophobicContact CH2-CB 4.07Å; W22-K30 HydrophobicContact CH2-CG 3.96Å; W22-K30 HydrophobicContact CZ2-CB 3.92Å; W22-K30 HydrophobicContact CZ2-CD 3.77Å; W22-K30 HydrophobicContact CZ2-CG 3.61Å; W22-K30 VanDerWaalsContact NE1-CE 3.3Å; W22-K30 WeakPolarHBondContact O-CE 3.42Å; W22-K30 PolarHBondContact O-NZ 3.49Å; L25-K30 HydrophobicContact CB-CG 3.84Å; L25-K30 WeakPolarHBondContact O-CE 3.49Å; D26-K30 PolarHBondContact O-N 3.5Å; K30-R34 PolarHBondContact O-N 2.85Å; K30-E65 IonicContact NZ-OE1 3.35Å; K30-E65 PolarHBondContact NZ-OE1 3.08Å
31I70.3Confident77.2Confident101 Ų10174.7 Ų74.752%0.51837%0.372SS..Hα-helixtrans-66.1-48.1174-68.8166.8000110.5P27 E28 Q29 Y33 R34 D35P27-I31 WeakPolarHBondContact O-CD1 3.31Å; P27-I31 WeakPolarHBondContact O-CG1 3.32Å; P27-I31 PolarHBondContact O-N 2.82Å; P27-I31 VanDerWaalsContact O-N 3.1Å; E28-I31 PolarHBondContact O-N 3.21Å; Q29-I31 PolarHBondContact O-N 3.38Å; I31-Y33 VanDerWaalsContact C-N 3.29Å; I31-Y33 PolarHBondContact O-N 3.49Å; I31-R34 WeakPolarHBondContact O-CB 3.32Å; I31-R34 PolarHBondContact O-N 2.95Å; I31-R34 VanDerWaalsContact O-N 3.11Å; I31-D35 PolarHBondContact O-N 3.05Å
32T79.7Confident77.3Confident85 Ų8573.3 Ų73.352%0.52137%0.373SS..Hα-helixtrans-58.4-41.9179.2-59.30000111.7E28 Q29 D35 V36E28-T32 VanDerWaalsContact O-CB 3.31Å; E28-T32 WeakPolarHBondContact O-CB 3.43Å; E28-T32 PolarHBondContact O-N 3.38Å; E28-T32 PolarHBondContact O-OG1 3.14Å; Q29-T32 PolarHBondContact O-N 3.34Å; T32-D35 PolarHBondContact O-N 3.27Å; T32-V36 HydrophobicContact CG2-CG2 4.41Å; T32-V36 WeakPolarHBondContact O-CB 3.33Å; T32-V36 VanDerWaalsContact O-CG2 3.27Å; T32-V36 WeakPolarHBondContact O-CG2 3.45Å; T32-V36 PolarHBondContact O-N 2.98Å
33Y86Confident77.2Confident19 Ų1976.9 Ų76.98%0.07539%0.392CS..Hα-helixtrans-59.5-48.2174.2174.7-93000112.4V15 F17 W22 Q29 I31 D35 V36 M37 L60 P66V15-Y33 WeakPolarHBondContact O-CE2 3.44Å; V15-Y33 PolarHBondContact O-OH 3.42Å; F17-Y33 AromaticContact CD2-CD2 3.99Å; F17-Y33 HydrophobicContact CD2-CD2 3.99Å; F17-Y33 AromaticContact CD2-CE2 3.63Å; F17-Y33 HydrophobicContact CD2-CE2 3.63Å; F17-Y33 AromaticContact CE2-CD2 3.56Å; F17-Y33 HydrophobicContact CE2-CD2 3.56Å; F17-Y33 AromaticContact CE2-CE2 3.61Å; F17-Y33 HydrophobicContact CE2-CE2 3.61Å; F17-Y33 HydrophobicContact CE2-CG 4.4Å; W22-Y33 AromaticContact CH2-CD1 3.49Å; W22-Y33 HydrophobicContact CH2-CD1 3.49Å; W22-Y33 VanDerWaalsContact CH2-CD1 3.49Å; W22-Y33 HydrophobicContact CH2-CE1 4.01Å; W22-Y33 HydrophobicContact CH2-CG 4.11Å; W22-Y33 AromaticContact CZ3-CD1 3.37Å; W22-Y33 HydrophobicContact CZ3-CD1 3.37Å; W22-Y33 HydrophobicContact CZ3-CD2 4.36Å; W22-Y33 AromaticContact CZ3-CE1 3.65Å; W22-Y33 HydrophobicContact CZ3-CE1 3.65Å; W22-Y33 AromaticContact CZ3-CG 3.74Å; W22-Y33 HydrophobicContact CZ3-CG 3.74Å; Q29-Y33 WeakPolarHBondContact O-CB 3.27Å; Q29-Y33 PolarHBondContact O-N 3.4Å; I31-Y33 VanDerWaalsContact C-N 3.29Å; I31-Y33 PolarHBondContact O-N 3.49Å; Y33-D35 PolarHBondContact O-N 2.87Å; Y33-V36 PolarHBondContact O-N 2.87Å; Y33-M37 HydrophobicContact CD1-CG 4.37Å; Y33-M37 HydrophobicContact CD2-CE 4.06Å; Y33-M37 HydrophobicContact CD2-CG 4.19Å; Y33-M37 HydrophobicContact CE1-CG 4.07Å; Y33-M37 HydrophobicContact CE2-CE 3.66Å; Y33-M37 HydrophobicContact CE2-CG 3.89Å; Y33-M37 HydrophobicContact CG-CG 4.46Å; Y33-M37 WeakPolarHBondContact O-CB 3.43Å; Y33-M37 WeakPolarHBondContact O-CG 3.49Å; Y33-M37 PolarHBondContact O-N 3.11Å; Y33-L60 HydrophobicContact CD1-CD1 4.39Å; Y33-L60 HydrophobicContact CD1-CD2 4.29Å; Y33-L60 HydrophobicContact CE1-CD1 3.92Å; Y33-L60 HydrophobicContact CE1-CD2 4.18Å; Y33-P66 HydrophobicContact CE1-CB 4.5Å; Y33-P66 HydrophobicContact CE1-CG 3.85Å
34R78.8Confident77.2Confident95 Ų9573 Ų7336%0.35838%0.375SS..Hα-helixtrans-56.9-50.1178.6-179.9178.3-164.7-163.45.1110.9K30 I31 M37 L38 L60 E61K30-R34 PolarHBondContact O-N 2.85Å; I31-R34 WeakPolarHBondContact O-CB 3.32Å; I31-R34 PolarHBondContact O-N 2.95Å; I31-R34 VanDerWaalsContact O-N 3.11Å; R34-M37 PolarHBondContact O-N 3.04Å; R34-L38 HydrophobicContact CG-CD1 3.87Å; R34-L38 WeakPolarHBondContact O-CB 3.14Å; R34-L38 VanDerWaalsContact O-CG 3.22Å; R34-L38 WeakPolarHBondContact O-CG 3.36Å; R34-L38 PolarHBondContact O-N 3.36Å; R34-L38 VanDerWaalsContact O-N 3.07Å; R34-L60 HydrophobicContact CB-CD2 4.1Å; R34-L60 HydrophobicContact CG-CB 4.41Å; R34-L60 HydrophobicContact CG-CD2 4.07Å; R34-L60 PolarHBondContact NE-O 3.19Å; R34-L60 PolarHBondContact NH2-O 2.81Å; R34-E61 PolarHBondContact NH2-O 3.1Å
35D76.9Confident77Confident98 Ų9868.6 Ų68.652%0.52436%0.359SS..Hα-helixtrans-64.1-44.6-178.4-71.1-11.5000111.6I31 T32 Y33 L38 E39I31-D35 PolarHBondContact O-N 3.05Å; T32-D35 PolarHBondContact O-N 3.27Å; Y33-D35 PolarHBondContact O-N 2.87Å; D35-L38 PolarHBondContact O-N 2.99Å; D35-E39 VanDerWaalsContact O-CB 3.31Å; D35-E39 WeakPolarHBondContact O-CB 3.45Å; D35-E39 PolarHBondContact O-N 3.29Å
36V83.8Confident76.5Confident65 Ų6571.5 Ų71.539%0.39438%0.382SS..Hα-helixtrans-63.6-42.4178.11690000112.4T32 Y33 E39 N40T32-V36 HydrophobicContact CG2-CG2 4.41Å; T32-V36 WeakPolarHBondContact O-CB 3.33Å; T32-V36 VanDerWaalsContact O-CG2 3.27Å; T32-V36 WeakPolarHBondContact O-CG2 3.45Å; T32-V36 PolarHBondContact O-N 2.98Å; Y33-V36 PolarHBondContact O-N 2.87Å; V36-E39 PolarHBondContact O-N 3.41Å; V36-N40 WeakPolarHBondContact O-CB 3.41Å; V36-N40 VanDerWaalsContact O-CG 3.26Å; V36-N40 PolarHBondContact O-N 3.09Å
37M83.4Confident76.2Confident7 Ų773.4 Ų73.43%0.03440%0.396CS..Hα-helixtrans-70.6-38.6-179.5-68.4-57.216100112.4V15 Y33 R34 N40 Y41 I57 L60V15-M37 HydrophobicContact CB-CE 3.74Å; V15-M37 HydrophobicContact CG2-CE 4.1Å; V15-M37 VanDerWaalsContact N-CE 3.27Å; Y33-M37 HydrophobicContact CD1-CG 4.37Å; Y33-M37 HydrophobicContact CD2-CE 4.06Å; Y33-M37 HydrophobicContact CD2-CG 4.19Å; Y33-M37 HydrophobicContact CE1-CG 4.07Å; Y33-M37 HydrophobicContact CE2-CE 3.66Å; Y33-M37 HydrophobicContact CE2-CG 3.89Å; Y33-M37 HydrophobicContact CG-CG 4.46Å; Y33-M37 WeakPolarHBondContact O-CB 3.43Å; Y33-M37 WeakPolarHBondContact O-CG 3.49Å; Y33-M37 PolarHBondContact O-N 3.11Å; R34-M37 PolarHBondContact O-N 3.04Å; M37-N40 PolarHBondContact O-N 3.21Å; M37-Y41 PolarHBondContact O-N 3.35Å; M37-I57 HydrophobicContact CB-CD1 4.08Å; M37-I57 WeakPolarHBondContact O-CD1 3.2Å; M37-L60 HydrophobicContact CB-CD1 3.76Å; M37-L60 HydrophobicContact CG-CD1 4.39Å
38L78.9Confident75.4Confident44 Ų4471.4 Ų71.423%0.2339%0.393CS..Hα-helixtrans-66.9-39.3173.6-65.7174000111.7R34 D35 S42 I57 L60 E61R34-L38 HydrophobicContact CG-CD1 3.87Å; R34-L38 WeakPolarHBondContact O-CB 3.14Å; R34-L38 VanDerWaalsContact O-CG 3.22Å; R34-L38 WeakPolarHBondContact O-CG 3.36Å; R34-L38 PolarHBondContact O-N 3.36Å; R34-L38 VanDerWaalsContact O-N 3.07Å; D35-L38 PolarHBondContact O-N 2.99Å; L38-S42 VanDerWaalsContact O-CB 3.24Å; L38-S42 WeakPolarHBondContact O-CB 3.32Å; L38-S42 PolarHBondContact O-N 3.26Å; L38-I57 HydrophobicContact CD2-CD1 4.36Å; L38-I57 HydrophobicContact CD2-CG2 4.05Å; L38-L60 HydrophobicContact CD2-CB 4.29Å; L38-E61 HydrophobicContact CD2-CG 3.74Å
39E82.2Confident75Confident122 Ų12268.8 Ų68.857%0.5738%0.377SS*.Hα-helixtrans-65.5-43.5173.6178.5162.4-161.500111.9D35 V36 Y41 S42 N43D35-E39 VanDerWaalsContact O-CB 3.31Å; D35-E39 WeakPolarHBondContact O-CB 3.45Å; D35-E39 PolarHBondContact O-N 3.29Å; V36-E39 PolarHBondContact O-N 3.41Å; E39-Y41 PolarHBondContact O-N 3.24Å; E39-S42 PolarHBondContact O-N 3.14Å; E39-N43 WeakPolarHBondContact CG-ND2 3.5Å; E39-N43 VanDerWaalsContact O-CB 3.32Å; E39-N43 WeakPolarHBondContact O-CB 3.41Å; E39-N43 PolarHBondContact O-N 3.4Å; E39-N43 PolarHBondContact O-ND2 2.89Å; E39-N43 VanDerWaalsContact O-ND2 3.09Å
40N80.4Confident74.2Confident49 Ų4974.1 Ų74.126%0.26240%0.402SS..Hα-helixtrans-60.5-44.6176.4-78.8-11.5000112.1V13 V36 M37 N43 L44V13-N40 PolarHBondContact O-ND2 2.77Å; V36-N40 WeakPolarHBondContact O-CB 3.41Å; V36-N40 VanDerWaalsContact O-CG 3.26Å; V36-N40 PolarHBondContact O-N 3.09Å; M37-N40 PolarHBondContact O-N 3.21Å; N40-N43 PolarHBondContact O-N 2.94Å; N40-L44 PolarHBondContact O-N 3.34Å
41Y79.9Confident73.5Confident39 Ų3974.5 Ų74.515%0.15341%0.405CS..Hα-helixtrans-63.2-48.2175.1178.5-107.9000111.9F10 M37 E39 N43 L44 V45 I51 K53 P54 I57F10-Y41 HydrophobicContact CD2-CD2 4.23Å; F10-Y41 HydrophobicContact CE2-CD2 4.46Å; M37-Y41 PolarHBondContact O-N 3.35Å; E39-Y41 PolarHBondContact O-N 3.24Å; Y41-N43 VanDerWaalsContact C-N 3.31Å; Y41-N43 PolarHBondContact O-N 3.35Å; Y41-L44 PolarHBondContact O-N 3.11Å; Y41-V45 HydrophobicContact CD2-CG2 4.39Å; Y41-V45 HydrophobicContact CE1-CG2 4.11Å; Y41-V45 HydrophobicContact CE2-CG2 3.95Å; Y41-V45 WeakPolarHBondContact O-CG2 3.45Å; Y41-V45 PolarHBondContact O-N 3.28Å; Y41-I51 HydrophobicContact CE2-CG2 4.33Å; Y41-K53 HydrophobicContact CE1-CG 4.47Å; Y41-K53 WeakPolarHBondContact OH-CB 3.43Å; Y41-P54 HydrophobicContact CD2-CG 4.42Å; Y41-I57 HydrophobicContact CD1-CG2 3.69Å; Y41-I57 HydrophobicContact CD2-CG1 4.25Å; Y41-I57 HydrophobicContact CE1-CG2 4.07Å; Y41-I57 HydrophobicContact CG-CD1 4.47Å; Y41-I57 HydrophobicContact CG-CG1 4.04Å; Y41-I57 HydrophobicContact CG-CG2 3.94Å
42S77.1Confident73.3Confident65 Ų6577.3 Ų77.346%0.45542%0.419SS..Hα-helixtrans-58.3-41.1177.9-175.60000112.5L38 E39 S46L38-S42 VanDerWaalsContact O-CB 3.24Å; L38-S42 WeakPolarHBondContact O-CB 3.32Å; L38-S42 PolarHBondContact O-N 3.26Å; E39-S42 PolarHBondContact O-N 3.14Å; S42-S46 VanDerWaalsContact O-CB 3.25Å; S42-S46 WeakPolarHBondContact O-CB 3.4Å; S42-S46 PolarHBondContact O-N 3.35Å; S42-S46 PolarHBondContact O-OG 2.9Å
43N76.9Confident73Confident82 Ų8277.1 Ų77.144%0.43941%0.412SS..Hα-helixtrans-66.6-43.9176.5-79.8-43000112.3E39 N40 Y41 S46 V47E39-N43 WeakPolarHBondContact CG-ND2 3.5Å; E39-N43 VanDerWaalsContact O-CB 3.32Å; E39-N43 WeakPolarHBondContact O-CB 3.41Å; E39-N43 PolarHBondContact O-N 3.4Å; E39-N43 PolarHBondContact O-ND2 2.89Å; E39-N43 VanDerWaalsContact O-ND2 3.09Å; N40-N43 PolarHBondContact O-N 2.94Å; Y41-N43 VanDerWaalsContact C-N 3.31Å; Y41-N43 PolarHBondContact O-N 3.35Å; N43-S46 PolarHBondContact O-N 3.31Å; N43-V47 WeakPolarHBondContact O-CG2 3.35Å; N43-V47 PolarHBondContact O-N 2.9Å
44L72Confident72.6Confident21 Ų2177.5 Ų77.511%0.1142%0.416CS..Hα-helixtrans-63.7-42177.4-78.3169.8000112.6F10 V13 N40 Y41 S46 V47 I51F10-L44 HydrophobicContact CB-CD1 4.15Å; F10-L44 HydrophobicContact CD2-CD1 3.98Å; V13-L44 HydrophobicContact CG2-CD1 3.7Å; N40-L44 PolarHBondContact O-N 3.34Å; Y41-L44 PolarHBondContact O-N 3.11Å; L44-S46 VanDerWaalsContact C-N 3.34Å; L44-V47 PolarHBondContact O-N 3.05Å; L44-I51 HydrophobicContact CB-CD1 3.77Å; L44-I51 HydrophobicContact CD1-CD1 4.19Å; L44-I51 HydrophobicContact CG-CD1 4.47Å
45V71.4Confident72.3Confident67 Ų6777.6 Ų77.641%0.40642%0.424SS..Hα-helixtrans-63.6-40.9172.9174.60000110.8Y41 V47 G48Y41-V45 HydrophobicContact CD2-CG2 4.39Å; Y41-V45 HydrophobicContact CE1-CG2 4.11Å; Y41-V45 HydrophobicContact CE2-CG2 3.95Å; Y41-V45 WeakPolarHBondContact O-CG2 3.45Å; Y41-V45 PolarHBondContact O-N 3.28Å; V45-V47 PolarHBondContact O-N 3.01Å; V45-G48 PolarHBondContact O-N 3.19Å
46S67.4Low72.2Confident93 Ų9373.8 Ų73.865%0.6540%0.404SS*.Hα-helixtrans-66.6-19.1178.4-63.10000114.4S42 N43 L44 G48S42-S46 VanDerWaalsContact O-CB 3.25Å; S42-S46 WeakPolarHBondContact O-CB 3.4Å; S42-S46 PolarHBondContact O-N 3.35Å; S42-S46 PolarHBondContact O-OG 2.9Å; N43-S46 PolarHBondContact O-N 3.31Å; L44-S46 VanDerWaalsContact C-N 3.34Å; S46-G48 VanDerWaalsContact C-N 3.31Å
47V68.8Low72.1Confident107 Ų10770.7 Ų70.765%0.64839%0.385SS*.THydrogen-bonded Turntrans-82.7-9172.21730000112.2N43 L44 V45 Y49N43-V47 WeakPolarHBondContact O-CG2 3.35Å; N43-V47 PolarHBondContact O-N 2.9Å; L44-V47 PolarHBondContact O-N 3.05Å; V45-V47 PolarHBondContact O-N 3.01Å; V47-Y49 HydrophobicContact CB-CD2 4.3Å; V47-Y49 HydrophobicContact CB-CE2 4.43Å; V47-Y49 HydrophobicContact CG1-CD2 4Å; V47-Y49 HydrophobicContact CG1-CE2 3.68Å
48G53.1Low71.9Confident58 Ų5872.1 Ų72.160%0.59840%0.396SS*.THydrogen-bonded Turntrans98.615.6172.100000115.4V45 S46V45-G48 PolarHBondContact O-N 3.19Å; S46-G48 VanDerWaalsContact C-N 3.31Å
49Y60.7Low71.6Confident99 Ų9972.8 Ų72.839%0.38840%0.397SS..  trans-80.8127.1173.8-69.1-76.9000111.4P7 V47 I51P7-Y49 HydrophobicContact CB-CE1 3.7Å; V47-Y49 HydrophobicContact CB-CD2 4.3Å; V47-Y49 HydrophobicContact CB-CE2 4.43Å; V47-Y49 HydrophobicContact CG1-CD2 4Å; V47-Y49 HydrophobicContact CG1-CE2 3.68Å; Y49-I51 PolarHBondContact O-N 3.1Å
50H53.3Low71.4Confident202 Ų20267.2 Ų67.294%0.93537%0.371SS*.  trans-75.986.8169.2-77.3-74.1000110.3
51I62.7Low71.3Confident46 Ų4669.5 Ų69.524%0.23638%0.38CS..PPolyproline II helixtrans-98130.4178-59177.8000109Y41 L44 Y49 K53Y41-I51 HydrophobicContact CE2-CG2 4.33Å; L44-I51 HydrophobicContact CB-CD1 3.77Å; L44-I51 HydrophobicContact CD1-CD1 4.19Å; L44-I51 HydrophobicContact CG-CD1 4.47Å; Y49-I51 PolarHBondContact O-N 3.1Å; I51-K53 PolarHBondContact O-N 3.42Å
52I65.1Low70.7Confident160 Ų16074 Ų7482%0.82140%0.403SS*.PPolyproline II helixtrans-68.3124.3167.8-60.1175.4000107.4P54I52-P54 WeakPolarHBondContact O-CD 3.49Å; I52-P54 VanDerWaalsContact O-N 3.16Å
53K74.6Confident69.9Low82 Ų8273.3 Ų73.336%0.35741%0.406SS..PPolyproline II helixtrans-53.1118.1-174.1-177171.5172.6174.80111.1Y41 I51 I57 E61Y41-K53 HydrophobicContact CE1-CG 4.47Å; Y41-K53 WeakPolarHBondContact OH-CB 3.43Å; I51-K53 PolarHBondContact O-N 3.42Å; K53-I57 HydrophobicContact CG-CG2 4.23Å; K53-E61 WeakPolarHBondContact CE-OE1 3.39Å; K53-E61 IonicContact NZ-OE1 3.78Å; K53-E61 PolarHBondContact NZ-OE1 3.24Å; K53-E61 IonicContact NZ-OE2 3.48Å; K53-E61 PolarHBondContact NZ-OE2 3.2Å
54P77.1Confident69.5Low26 Ų2674.5 Ų74.517%0.16941%0.409CS..PPolyproline II helixtrans-64.3145.7-179.9-2131.7000112.2F10 Y41 I52 V56 I57 S58F10-P54 HydrophobicContact CB-CG 4.33Å; F10-P54 HydrophobicContact CD1-CB 4.04Å; F10-P54 HydrophobicContact CD1-CG 3.48Å; F10-P54 VanDerWaalsContact CD1-CG 3.48Å; F10-P54 HydrophobicContact CD2-CG 4.37Å; F10-P54 HydrophobicContact CE1-CB 4.06Å; F10-P54 HydrophobicContact CE1-CG 3.85Å; F10-P54 HydrophobicContact CG-CG 3.78Å; F10-P54 HydrophobicContact CZ-CG 4.46Å; Y41-P54 HydrophobicContact CD2-CG 4.42Å; I52-P54 WeakPolarHBondContact O-CD 3.49Å; I52-P54 VanDerWaalsContact O-N 3.16Å; P54-V56 VanDerWaalsContact C-N 3.32Å; P54-V56 PolarHBondContact O-N 3.33Å; P54-I57 HydrophobicContact CB-CB 4.46Å; P54-I57 HydrophobicContact CB-CG1 4.13Å; P54-I57 HydrophobicContact CG-CG1 4.11Å; P54-I57 WeakPolarHBondContact O-CB 3.24Å; P54-I57 PolarHBondContact O-N 3.42Å; P54-S58 PolarHBondContact O-N 3.19Å
55D73.3Confident69.2Low97 Ų9777.7 Ų77.752%0.51942%0.423SS..Hα-helixtrans-58.7-41.8179.2-17954.8000112.5I57 S58 K59D55-I57 VanDerWaalsContact C-N 3.28Å; D55-I57 PolarHBondContact O-N 2.87Å; D55-S58 WeakPolarHBondContact O-CA 3.46Å; D55-S58 VanDerWaalsContact O-CB 3.26Å; D55-S58 WeakPolarHBondContact O-CB 3.48Å; D55-S58 PolarHBondContact O-N 2.98Å; D55-K59 PolarHBondContact O-N 3.37Å; D55-K59 WeakPolarHBondContact OD2-CE 3.48Å; D55-K59 IonicContact OD2-NZ 3.13Å; D55-K59 PolarHBondContact OD2-NZ 3.26Å
56V74.1Confident68.8Low19 Ų1974.9 Ų74.912%0.11541%0.406CS..Hα-helixtrans-53.5-42.9172.5172.80000112P54 L60 P66P54-V56 VanDerWaalsContact C-N 3.32Å; P54-V56 PolarHBondContact O-N 3.33Å; V56-L60 HydrophobicContact CG1-CD1 3.94Å; V56-L60 HydrophobicContact CG1-CG 4.43Å; V56-L60 VanDerWaalsContact O-CB 3.31Å; V56-L60 WeakPolarHBondContact O-CB 3.47Å; V56-L60 WeakPolarHBondContact O-CG 3.47Å; V56-L60 PolarHBondContact O-N 3.08Å; V56-P66 HydrophobicContact CG1-CB 4.26Å
57I81.6Confident68.6Low0 Ų073.2 Ų73.20%039%0.386CS..Hα-helixtrans-68.9-36.6176.2-63-55.7000111F10 M37 L38 Y41 K53 P54 D55 E61F10-I57 HydrophobicContact CE1-CG1 4.29Å; F10-I57 HydrophobicContact CE2-CD1 3.97Å; F10-I57 HydrophobicContact CE2-CG1 4.08Å; F10-I57 HydrophobicContact CZ-CD1 3.6Å; F10-I57 HydrophobicContact CZ-CG1 3.73Å; M37-I57 HydrophobicContact CB-CD1 4.08Å; M37-I57 WeakPolarHBondContact O-CD1 3.2Å; L38-I57 HydrophobicContact CD2-CD1 4.36Å; L38-I57 HydrophobicContact CD2-CG2 4.05Å; Y41-I57 HydrophobicContact CD1-CG2 3.69Å; Y41-I57 HydrophobicContact CD2-CG1 4.25Å; Y41-I57 HydrophobicContact CE1-CG2 4.07Å; Y41-I57 HydrophobicContact CG-CD1 4.47Å; Y41-I57 HydrophobicContact CG-CG1 4.04Å; Y41-I57 HydrophobicContact CG-CG2 3.94Å; K53-I57 HydrophobicContact CG-CG2 4.23Å; P54-I57 HydrophobicContact CB-CB 4.46Å; P54-I57 HydrophobicContact CB-CG1 4.13Å; P54-I57 HydrophobicContact CG-CG1 4.11Å; P54-I57 WeakPolarHBondContact O-CB 3.24Å; P54-I57 PolarHBondContact O-N 3.42Å; D55-I57 VanDerWaalsContact C-N 3.28Å; D55-I57 PolarHBondContact O-N 2.87Å; I57-E61 WeakPolarHBondContact O-CG 3.49Å; I57-E61 PolarHBondContact O-N 3.09Å
58S78.3Confident67.6Low37 Ų3772.7 Ų72.726%0.25938%0.378SS..Hα-helixtrans-62.9-45175.9-156.80000112.4P54 D55 Q62P54-S58 PolarHBondContact O-N 3.19Å; D55-S58 WeakPolarHBondContact O-CA 3.46Å; D55-S58 VanDerWaalsContact O-CB 3.26Å; D55-S58 WeakPolarHBondContact O-CB 3.48Å; D55-S58 PolarHBondContact O-N 2.98Å; S58-Q62 WeakPolarHBondContact O-CG 3.37Å; S58-Q62 PolarHBondContact O-N 3.14Å; S58-Q62 PolarHBondContact O-NE2 3.11Å; S58-Q62 PolarHBondContact OG-NE2 3.03Å
59K74.4Confident66.8Low58 Ų5875 Ų7525%0.25238%0.381SS..Hα-helixtrans-65.4-47.6175.7-72.8169.1173.6164.50111.7D55 E61 Q62 G63 E64D55-K59 PolarHBondContact O-N 3.37Å; D55-K59 WeakPolarHBondContact OD2-CE 3.48Å; D55-K59 IonicContact OD2-NZ 3.13Å; D55-K59 PolarHBondContact OD2-NZ 3.26Å; K59-E61 VanDerWaalsContact C-N 3.33Å; K59-E61 PolarHBondContact O-N 3.27Å; K59-Q62 CarbonylContact O-C 3.55Å; K59-Q62 PolarHBondContact O-N 2.92Å; K59-Q62 VanDerWaalsContact O-N 3.14Å; K59-G63 PolarHBondContact O-N 3.18Å; K59-E64 HydrophobicContact CB-CB 4.15Å; K59-E64 HydrophobicContact CG-CB 4.43Å; K59-E64 PolarHBondContact O-N 2.85Å
60L78.2Confident65.7Low5 Ų579.1 Ų79.13%0.02640%0.403CS..Hα-helixtrans-62.1-34.2177.2-73.9176.1000113.2Y33 R34 M37 L38 V56 P66Y33-L60 HydrophobicContact CD1-CD1 4.39Å; Y33-L60 HydrophobicContact CD1-CD2 4.29Å; Y33-L60 HydrophobicContact CE1-CD1 3.92Å; Y33-L60 HydrophobicContact CE1-CD2 4.18Å; R34-L60 HydrophobicContact CB-CD2 4.1Å; R34-L60 HydrophobicContact CG-CB 4.41Å; R34-L60 HydrophobicContact CG-CD2 4.07Å; R34-L60 PolarHBondContact NE-O 3.19Å; R34-L60 PolarHBondContact NH2-O 2.81Å; M37-L60 HydrophobicContact CB-CD1 3.76Å; M37-L60 HydrophobicContact CG-CD1 4.39Å; L38-L60 HydrophobicContact CD2-CB 4.29Å; V56-L60 HydrophobicContact CG1-CD1 3.94Å; V56-L60 HydrophobicContact CG1-CG 4.43Å; V56-L60 VanDerWaalsContact O-CB 3.31Å; V56-L60 WeakPolarHBondContact O-CB 3.47Å; V56-L60 WeakPolarHBondContact O-CG 3.47Å; V56-L60 PolarHBondContact O-N 3.08Å; L60-P66 HydrophobicContact CD2-CB 3.96Å; L60-P66 HydrophobicContact CD2-CG 3.99Å; L60-P66 HydrophobicContact CG-CB 4.11Å
61E76.6Confident65.1Low97 Ų9772.7 Ų72.745%0.45339%0.392SS..Hα-helixtrans-67.4-45.6171.6-79.8179.6-141.400111.6R34 L38 K53 I57 K59 G63R34-E61 PolarHBondContact NH2-O 3.1Å; L38-E61 HydrophobicContact CD2-CG 3.74Å; K53-E61 WeakPolarHBondContact CE-OE1 3.39Å; K53-E61 IonicContact NZ-OE1 3.78Å; K53-E61 PolarHBondContact NZ-OE1 3.24Å; K53-E61 IonicContact NZ-OE2 3.48Å; K53-E61 PolarHBondContact NZ-OE2 3.2Å; I57-E61 WeakPolarHBondContact O-CG 3.49Å; I57-E61 PolarHBondContact O-N 3.09Å; K59-E61 VanDerWaalsContact C-N 3.33Å; K59-E61 PolarHBondContact O-N 3.27Å; E61-G63 PolarHBondContact O-N 3.02Å
62Q67Low63.7Low133 Ų13379.9 Ų79.962%0.62143%0.425SS*.Hα-helixtrans-69.2-18.1-179.5-71172.587.900113.5S58 K59 E64S58-Q62 WeakPolarHBondContact O-CG 3.37Å; S58-Q62 PolarHBondContact O-N 3.14Å; S58-Q62 PolarHBondContact O-NE2 3.11Å; S58-Q62 PolarHBondContact OG-NE2 3.03Å; K59-Q62 CarbonylContact O-C 3.55Å; K59-Q62 PolarHBondContact O-N 2.92Å; K59-Q62 VanDerWaalsContact O-N 3.14Å; Q62-E64 HydrophobicContact CB-CG 4.32Å
63G62.1Low62Low51 Ų5181.5 Ų81.553%0.52643%0.426SS..THydrogen-bonded Turntrans89.715.4-179.800000113.8K59 E61K59-G63 PolarHBondContact O-N 3.18Å; E61-G63 PolarHBondContact O-N 3.02Å
64E67.1Low59.9Low106 Ų10685.3 Ų85.350%0.49545%0.449SS..  trans-80.7149.9173.5-58-174.7156.200110.3K59 Q62K59-E64 HydrophobicContact CB-CB 4.15Å; K59-E64 HydrophobicContact CG-CB 4.43Å; K59-E64 PolarHBondContact O-N 2.85Å; Q62-E64 HydrophobicContact CB-CG 4.32Å
65E66.7Low57.7Low89 Ų8992 Ų9242%0.41648%0.483SS..  trans-74.5136.9177.4-62.3-161.39700110.7W22 K30 W67W22-E65 PolarHBondContact NE1-OE1 3.38Å; K30-E65 IonicContact NZ-OE1 3.35Å; K30-E65 PolarHBondContact NZ-OE1 3.08Å; E65-W67 HydrophobicContact CB-CE3 3.67Å; E65-W67 HydrophobicContact CB-CH2 4.02Å; E65-W67 HydrophobicContact CB-CZ3 3.27Å; E65-W67 HydrophobicContact CG-CZ3 4Å; E65-W67 WeakPolarHBondContact OE2-CZ3 3.42Å
66P62Low55.4Low7 Ų797 Ų975%0.04550%0.503CS..  trans-98.95.9-154.239.7-40.2000115.9W22 Y33 V56 L60W22-P66 HydrophobicContact CD2-CG 4.21Å; W22-P66 VanDerWaalsContact CE2-CD 3.46Å; W22-P66 HydrophobicContact CE3-CG 4.04Å; W22-P66 HydrophobicContact CH2-CG 3.72Å; W22-P66 VanDerWaalsContact CZ2-CD 3.4Å; W22-P66 HydrophobicContact CZ2-CG 3.87Å; W22-P66 HydrophobicContact CZ3-CG 3.81Å; Y33-P66 HydrophobicContact CE1-CB 4.5Å; Y33-P66 HydrophobicContact CE1-CG 3.85Å; V56-P66 HydrophobicContact CG1-CB 4.26Å; L60-P66 HydrophobicContact CD2-CB 3.96Å; L60-P66 HydrophobicContact CD2-CG 3.99Å; L60-P66 HydrophobicContact CG-CB 4.11Å
67W64Low53.2Low59 Ų59101.2 Ų101.222%0.22353%0.534CS..PPolyproline II helixtrans-68161.4-170.267.478.9000113.6Q19 W22 Q23 E65Q19-W67 HydrophobicContact CB-CB 4.49Å; Q19-W67 HydrophobicContact CB-CD2 4.26Å; Q19-W67 HydrophobicContact CB-CG 3.89Å; Q19-W67 HydrophobicContact CG-CD2 3.97Å; Q19-W67 HydrophobicContact CG-CG 4.13Å; Q19-W67 HydrophobicContact CG-CZ2 4.08Å; W22-W67 HydrophobicContact CB-CB 4.35Å; W22-W67 HydrophobicContact CB-CE3 4.25Å; W22-W67 AromaticContact CD1-CE3 3.3Å; W22-W67 AromaticContact CD1-CZ3 3.56Å; W22-W67 AromaticContact CG-CE3 3.87Å; W22-W67 HydrophobicContact CG-CE3 3.87Å; W22-W67 AromaticContact NE1-CE3 3.93Å; Q23-W67 VanDerWaalsContact NE2-CZ3 3.28Å; E65-W67 HydrophobicContact CB-CE3 3.67Å; E65-W67 HydrophobicContact CB-CH2 4.02Å; E65-W67 HydrophobicContact CB-CZ3 3.27Å; E65-W67 HydrophobicContact CG-CZ3 4Å; E65-W67 WeakPolarHBondContact OE2-CZ3 3.42Å
68I47.9Very low50.8Low95 Ų95110.3 Ų110.349%0.48757%0.569SS.*BIsolated β-bridgetrans-100141178.2-55.4177.9000109.3D16D16-I68 HydrophobicContact CB-CD1 4.21Å
69V36.9Very low48.6Very low107 Ų107114.2 Ų114.265%0.64859%0.594SS**PPolyproline II helixtrans-90.5124.2168.6177.80000108.5G71V69-G71 PolarHBondContact O-N 3.48Å
70E36.7Very low46.4Very low185 Ų185117.8 Ų117.886%0.86462%0.615SS**THydrogen-bonded Turntrans-67.998.1173.3-67.1-161.2139.200110.4
71G41.2Very low43.9Very low68 Ų68125.8 Ų125.870%0.70165%0.653SS**THydrogen-bonded Turntrans-171.7-41.4178.700000115.3V69 F73V69-G71 PolarHBondContact O-N 3.48Å; G71-F73 PolarHBondContact O-N 3.18Å
72E32.2Very low41.4Very low197 Ų197126.3 Ų126.392%0.92166%0.663SS**  trans-9776.2-174.4-65.4-166152.400113
73F30.8Very low39.4Very low194 Ų194132.3 Ų132.385%0.85168%0.68SS**  trans-138.542.9168.7-140.7-82.2000113.7G71G71-F73 PolarHBondContact O-N 3.18Å
74L29.7Very low37.6Very low161 Ų161137.7 Ų137.784%0.84369%0.691SS**SBendtrans-134.3121.8168.9-73.9177.5000111.8
75L30.4Very low35.6Very low167 Ų167136.4 Ų136.487%0.87470%0.699SS**  trans58.3107.6174-79.573.1000117
76Q24.6Very low33.7Very low201 Ų201139.6 Ų139.694%0.93972%0.719SS**  -145.9160.990.1-148.5152.90.800111
77S29.7Very low32Very low109 Ų109144.2 Ų144.276%0.76274%0.743SS**  trans-102166.6-161.158.30000115.2
78Y31.2Very low30Very low191 Ų191149.7 Ų149.775%0.74978%0.776SS**  trans-52.1161158.5-83.6-100.1000111.9
79P31Very low29.2Very low118 Ų118151.7 Ų151.777%0.76679%0.786SS**  -121151.396.7-2.923.2000115.1
80D28.9Very low28.8Very low133 Ų133153.3 Ų153.371%0.71179%0.786SS**  trans-82132.9152.9-73.7-66.3000109.5
81E24.4Very low28.3Very low173 Ų173153 Ų15381%0.80878%0.778SS**  trans-159.996161.7-112.1167.2-152.800107.1
82V25.5Very low27.5Very low109 Ų109156.4 Ų156.466%0.66178%0.778SS**  56102.481.2-175.70000113.1Q84V82-Q84 HydrophobicContact CG1-CG 4.22Å
83W25.1Very low27.2Very low258 Ų258154.2 Ų154.298%0.97777%0.768SS**  trans-125.8125.9145.7-85.273.8000107.8
84Q23.9Very low26.9Very low164 Ų164153.8 Ų153.877%0.76677%0.768SS**  trans-108.8154.1179.6-78.9-178.8-3100110.7V82V82-Q84 HydrophobicContact CG1-CG 4.22Å
85A24.3Very low26.7Very low80 Ų80149.9 Ų149.966%0.66177%0.767SS**  trans63.5158.4141.200000119.2
86D26.8Very low26.5Very low156 Ų156150.3 Ų150.383%0.83477%0.765SS**  cis-166.7160.1-17.7-98.5-12.7000106
87D25.9Very low26.5Very low104 Ų104146.5 Ų146.556%0.55675%0.751SS**  cis-158.8175.3-13.9173.541.7000106.2I89D87-I89 PolarHBondContact OD1-N 2.95Å; D87-I89 PolarHBondContact OD2-N 3.14Å
88L23.5Very low26.2Very low173 Ų173150.7 Ų150.791%0.90676%0.756SS**  -162.491.1129.3-129.384.8000112
89I30.6Very low27Very low138 Ų138146.8 Ų146.871%0.70875%0.753SS**  trans-93.1137.8149.7-69.4179.7000108D87D87-I89 PolarHBondContact OD1-N 2.95Å; D87-I89 PolarHBondContact OD2-N 3.14Å
90E28.1Very low26.6Very low140 Ų140146.4 Ų146.465%0.65475%0.753SS**  trans167.2145.9143.8-90-156.613300108
91R25.8Very low26.3Very low180 Ų180150.1 Ų150.168%0.67976%0.758SS**  cis-156151.45-129.6179.8-73.8-176.7-14.5109.4
92I25.8Very low26.2Very low139 Ų139149.5 Ų149.571%0.71376%0.755SS**  trans48.9145.3137.9-71.4170.2000120.5
93Q25.2Very low26Very low150 Ų150150.4 Ų150.470%0.70176%0.761SS**  cis179.2177-25.8-144.4162.4-14.200107
94E25Very low25.9Very low185 Ų185143.3 Ų143.386%0.86475%0.745SS**  trans67.8157.9160.2-66.9174-165.600120.2
95G24.9Very low25.8Very low80 Ų80144.9 Ų144.983%0.82575%0.75SS**  trans134.5105177.400000114.3
96E25.8Very low25.7Very low175 Ų175146 Ų14682%0.81875%0.749SS**  trans-95.3173-178.1-58.9-16612300115.5
97N25Very low25.5Very low121 Ų121147 Ų14765%0.64775%0.748SS**  trans62.386.9137.1-82-45.9000121.3
98K23.3Very low25.4Very low198 Ų198147.8 Ų147.886%0.86176%0.757SS**  67.9176.4126.8-98.9-165.1170.4171.40117.8
99P47.3Very low25.3Very low108 Ų108146.5 Ų146.570%0.70175%0.751SS**  trans-119.2165.2-140.243.3-34.1000115.5
100S22.3Very low25Very low110 Ų110147.9 Ų147.977%0.76976%0.758SS**  trans-174.4156.4139.3-93.10000114.7
101R22.6Very low24.8Very low212 Ų212147.9 Ų147.980%0.876%0.758SS**  trans66119.6156.2-73.4-172.4166.2140.41.5117.5
102Q22.6Very low24.7Very low159 Ų159148.9 Ų148.974%0.74377%0.77SS**  6694.477.7-69.2-176.1-69.800112.9
103T22.5Very low24.7Very low129 Ų129152.9 Ų152.979%0.79178%0.776SS**  trans-113.4127.4147.7-49.80000107.1
104V21.7Very low24.6Very low108 Ų108149 Ų14966%0.65578%0.777SS**  trans-89136.9174.7171.70000108.6
105F23Very low24.5Very low198 Ų198147.6 Ų147.687%0.86878%0.775SS**  trans-131.7102.1152-97.8-83.9000108.7
106T21.1Very low24.8Very low103 Ų103150 Ų15063%0.63277%0.774SS**  trans-58.1145138.845.20000107.1
107E23.5Very low25.1Very low176 Ų176147.6 Ų147.682%0.82277%0.773SS**  -170.4175.953.7-126.2163.8168.800106.6
108T22.9Very low25.1Very low122 Ų122145.2 Ų145.275%0.74878%0.777SS**  cis-133.2161.96.524.30000110.5
109L21.8Very low25.2Very low146 Ų146145.7 Ų145.776%0.76478%0.779SS**  trans-86.2152.3162.7-74160.5000110.6
110I25.1Very low24.1Very low166 Ų166146 Ų14685%0.85178%0.779SS**  trans-119.2112.3146.8-63.7179.7000105.9
111E24Very low24Very low140 Ų140150.7 Ų150.765%0.65479%0.786SS**  trans-93.4137.8168-62.7-166.7131.600109.4
112E23.1Very low23.9Very low201 Ų201147 Ų14794%0.93978%0.782SS**  trans-120.3133.9142.7-76-159.9142.600107.8
113R25Very low24Very low223 Ų223145.2 Ų145.284%0.84278%0.781SS**  trans-143.1126.7-166.6-172-179.5-168.6-110.72.4111.8
114G23.6Very low24Very low69 Ų69148 Ų14871%0.71179%0.785SS**  trans119157.4163.300000114.4
115N23.8Very low24Very low156 Ų156148.1 Ų148.183%0.83479%0.787SS**  cis-156155.4-16.1-145.61.9000110.1
116V31.5Very low24Very low131 Ų131147 Ų14779%0.79479%0.79SS**  trans-106.8129.4175.6-179.70000109.1
117P32.2Very low24.1Very low124 Ų124146.2 Ų146.281%0.80579%0.794SS**  -136.7142.3122.133.3-20.2000112.3
118G24.7Very low24Very low70 Ų70144.3 Ų144.372%0.72279%0.794SS**  trans-90.6174177.100000113.8
119K25.5Very low24.2Very low209 Ų209144.2 Ų144.291%0.90980%0.795SS**  trans-146.3143.6161.3-111.9-179.4-178.3-179.80110.8
120T22.7Very low24.8Very low115 Ų115142.5 Ų142.571%0.70680%0.796SS**  trans-83.1151.2171.546.30000111
121F22.1Very low24.7Very low208 Ų208138 Ų13891%0.91279%0.79SS**  trans-159.9164.2138.1-105.3-65000110
122D20.5Very low24.8Very low133 Ų133140.6 Ų140.671%0.71180%0.799SS**  trans-111.9155.9-154.2-80.5-74.8000115.2
123V24.3Very low24.8Very low122 Ų122137.7 Ų137.774%0.73980%0.795SS**  trans39.1115.3141-178.70000118.3
124E21.6Very low24.7Very low187 Ų187131.4 Ų131.487%0.87479%0.791SS**  -150.1165.7110.9-124.2-177.1-166.100114.4
125T22.5Very low24.7Very low112 Ų112138.2 Ų138.269%0.68780%0.797SS**  trans-75.4144.3-163.846.70000115.3
126N23Very low24.7Very low175 Ų175142.4 Ų142.494%0.93680%0.801SS**  -153.2150.9129.4-102-55.7000110.4
127A22.2Very low24.6Very low85 Ų85142.6 Ų142.670%0.70280%0.797SS**  trans-113.1145.5-166.500000113.7
128V22.4Very low24.7Very low136 Ų136142.8 Ų142.882%0.82480%0.802SS**  trans47.8120.3134.9176.70000116.9
129P26.5Very low25Very low120 Ų120143.9 Ų143.978%0.77979%0.791SS**  -143.3167.861.331-9.4000118.5G131P129-G131 PolarHBondContact O-N 3.03Å
130S34.3Very low25.4Very low111 Ų111136.3 Ų136.378%0.77676%0.763SS**  trans-65.4107.4168.7179.80000111.5K132S130-K132 PolarHBondContact O-N 2.92Å; S130-K132 VanDerWaalsContact O-N 3.13Å
131G24Very low26.2Very low71 Ų71139 Ų13973%0.73277%0.774SS**  trans-78.686.717900000113.2P129 T133P129-G131 PolarHBondContact O-N 3.03Å; G131-T133 PolarHBondContact O-N 2.85Å
132K24.8Very low27.1Very low194 Ų194133 Ų13384%0.84376%0.757SS**  trans-66.3111.7166.2-65.1175.7-178.6175.10109.6S130 A134S130-K132 PolarHBondContact O-N 2.92Å; S130-K132 VanDerWaalsContact O-N 3.13Å; K132-A134 PolarHBondContact O-N 3.05Å
133T23.4Very low28.3Very low141 Ų141128.9 Ų128.987%0.86574%0.738SS**PPolyproline II helixtrans-67.8121.3167.1-41.60000108.8G131G131-T133 PolarHBondContact O-N 2.85Å
134A23.4Very low29.4Very low90 Ų90131.1 Ų131.174%0.74474%0.741SS**PPolyproline II helixtrans-72135.4-170.700000112.8K132K132-A134 PolarHBondContact O-N 3.05Å
135Y23.9Very low30.1Very low213 Ų213131.1 Ų131.184%0.83574%0.738SS**PPolyproline II helixtrans-61.8137.3150.1-88.3-106.2000108.1N137Y135-N137 PolarHBondContact O-N 3.3Å
136R24.3Very low30.5Very low244 Ų244132.2 Ų132.292%0.92175%0.748SS**PPolyproline II helixtrans-68.5119.9164.4-94.1-175.6171.5174.1-2.7108S138R136-S138 PolarHBondContact O-N 3.29Å
137N28.9Very low30.9Very low134 Ų134132.2 Ų132.272%0.71775%0.748SS**PPolyproline II helixtrans-69.5121.5173.4-62.5-26.9000109.3Y135 L139Y135-N137 PolarHBondContact O-N 3.3Å; N137-L139 HydrophobicContact CB-CD1 3.61Å; N137-L139 PolarHBondContact O-N 3.49Å
138S33.2Very low31.1Very low129 Ų129132.5 Ų132.590%0.90275%0.75SS**  trans-84.188.4156.7-590000107.6R136R136-S138 PolarHBondContact O-N 3.29Å
139L31.9Very low31.2Very low93 Ų93132 Ų13249%0.48775%0.752SS.*  trans-71.2157.3164.9-73.8102000109.5N137 E144N137-L139 HydrophobicContact CB-CD1 3.61Å; N137-L139 PolarHBondContact O-N 3.49Å; L139-E144 HydrophobicContact CD2-CB 4.27Å; L139-E144 HydrophobicContact CD2-CG 4.48Å
140C33.6Very low31.1Very low50 Ų50132.7 Ų132.734%0.33875%0.754SS.*BIsolated β-bridgetrans-83.9117.1157.6178.30000107.5S142 C143 C168C140-S142 PolarHBondContact O-N 2.65Å; C140-C143 PolarHBondContact O-N 3.03Å; C140-C168 VanDerWaalsContact SG-SG 3.63Å
141D38.6Very low30.6Very low172 Ų172132.3 Ų132.392%0.9275%0.751SS**THydrogen-bonded Turntrans-60.9-4.4-176-63.1-37.5000114.4
142S42.9Very low30.7Very low81 Ų81138.3 Ų138.357%0.56676%0.76SS**THydrogen-bonded Turntrans-106.7-9.9176.6-172.90000114.9C140C140-S142 PolarHBondContact O-N 2.65Å
143C45.3Very low30.8Very low46 Ų46138.3 Ų138.331%0.31176%0.757SS.*BIsolated β-bridgetrans-159.4108.3177.854.90000113.4C140 K145C140-C143 PolarHBondContact O-N 3.03Å; C143-K145 PolarHBondContact O-N 2.81Å
144E46Very low30.9Very low170 Ų170139.2 Ų139.279%0.79475%0.754SS**  trans-73.713.1-167.9-58.5-173.4119.100116.6L139L139-E144 HydrophobicContact CD2-CB 4.27Å; L139-E144 HydrophobicContact CD2-CG 4.48Å
145K38.3Very low31Very low187 Ų187138 Ų13881%0.81374%0.74SS**  trans-146.6108.1-174.8-67.3-177-176.5171.90114.9C143C143-K145 PolarHBondContact O-N 2.81Å
146C29.8Very low31.4Very low135 Ų135134.2 Ų134.291%0.91275%0.745SS**  trans-161.9148.2140.8-106.90000112
147L30.6Very low31.7Very low175 Ų175128.4 Ų128.492%0.91673%0.732SS**  trans-154.1124.2175.1-115.7176.2000109.6
148A26.3Very low32.1Very low91 Ų91125.5 Ų125.575%0.75273%0.734SS**  trans-153.7115.3167.700000109.3
149S24.5Very low31.7Very low124 Ų124123.7 Ų123.787%0.86772%0.722SS**PPolyproline II helixtrans-86.4116.4176.354.90000110.5
150V24.6Very low31.3Very low135 Ų135127.9 Ų127.982%0.81873%0.732SS**PPolyproline II helixtrans-97.8130.7171.5-179.90000109.5
151S25Very low30.8Very low104 Ų104130.1 Ų130.173%0.72775%0.754SS**PPolyproline II helixtrans-80.3131.8173.453.10000111.2Y153S151-Y153 PolarHBondContact O-N 3.24Å
152E24.8Very low30.1Very low197 Ų197130.8 Ų130.892%0.92174%0.744SS**PPolyproline II helixtrans-69130.4176.9-65.1-174.6148.400112.1
153Y26.7Very low29.2Very low194 Ų194135.9 Ų135.976%0.76176%0.761SS**  trans-111.3137.5177.8170.4-86.6000109S151S151-Y153 PolarHBondContact O-N 3.24Å
154I26.6Very low28.1Very low159 Ų159141.5 Ų141.582%0.81578%0.78SS**  trans-103.9112.3179-59.4178.1000109.2
155S25.3Very low27.1Very low65 Ų65138.4 Ų138.446%0.45578%0.783SS.*  trans-68.1145.1171.1-63.60000111.7D157S155-D157 VanDerWaalsContact C-N 3.29Å; S155-D157 PolarHBondContact O-N 3.06Å
156S32.3Very low26.7Very low134 Ų134135.3 Ų135.394%0.93778%0.776SS**THydrogen-bonded Turntrans-80.85.7-169.853.30000115.9
157D30.9Very low26.7Very low121 Ų121138.6 Ų138.665%0.64778%0.778SS**THydrogen-bonded Turntrans-109.3-9.9-174.465.813.2000115.2S155 S159S155-D157 VanDerWaalsContact C-N 3.29Å; S155-D157 PolarHBondContact O-N 3.06Å; D157-S159 PolarHBondContact OD1-N 3.34Å; D157-S159 PolarHBondContact OD1-OG 3.08Å
158G36.6Very low26.7Very low74 Ų74133.1 Ų133.176%0.76375%0.754SS**  trans77.218.9174.100000115.8
159S25.9Very low27.3Very low91 Ų91135.1 Ų135.164%0.63676%0.762SS**  trans-74.3139.1173.9560000112.9D157D157-S159 PolarHBondContact OD1-N 3.34Å; D157-S159 PolarHBondContact OD1-OG 3.08Å
160Y22.5Very low27.8Very low181 Ų181131.6 Ų131.671%0.7175%0.745SS**  trans-105.3109.4178.4178.9-93.6000110.9R162Y160-R162 HydrophobicContact CE1-CB 4.08Å; Y160-R162 PolarHBondContact OH-NE 3.43Å; Y160-R162 PolarHBondContact OH-NH2 2.79Å
161A23.6Very low28.2Very low96 Ų96128.9 Ų128.979%0.79373%0.731SS**  trans-117.1116.9175.200000110.6
162R24.2Very low28.7Very low187 Ų187127.5 Ų127.571%0.70673%0.734SS**  trans-96.699176.1-177.7-172.2-63.4176.7-0.3110.1Y160Y160-R162 HydrophobicContact CE1-CB 4.08Å; Y160-R162 PolarHBondContact OH-NE 3.43Å; Y160-R162 PolarHBondContact OH-NH2 2.79Å
163M22.7Very low29Very low187 Ų187128.1 Ų128.192%0.92173%0.733SS**  trans-71.5130.1157.2-78-174.2110.700109.1
164K24Very low29.1Very low165 Ų165123.8 Ų123.872%0.71773%0.731SS**  trans-85.9147.1158.6-75.4-176.5163.2-159.50108.6
165A25.1Very low28.9Very low104 Ų104124.1 Ų124.186%0.8673%0.734SS**  trans-106.589.7171.100000109.1
166D28.3Very low28.9Very low122 Ų122127 Ų12765%0.65274%0.743SS**  trans-131.163.7179.1-72.9-55.3000109.9
167E30.3Very low28.5Very low204 Ų204128 Ų12895%0.95373%0.733SS**  trans-170.6141.7160.3-113.7166.7-145.200111.8
168C31.3Very low28.2Very low61 Ų61127.7 Ų127.741%0.41273%0.73SS.*  trans-111.8114177.2-178.20000110.4C140 G170C140-C168 VanDerWaalsContact SG-SG 3.63Å; C168-G170 PolarHBondContact O-N 3.19Å
169S37.3Very low27.6Very low132 Ų132132.7 Ų132.792%0.92373%0.731SS**THydrogen-bonded Turntrans-76.947.3-170.964.70000114.7
170G35.5Very low27.4Very low50 Ų50134.7 Ų134.752%0.51573%0.734SS.*THydrogen-bonded Turntrans-134.6-27.3-174.300000116.3C168C168-G170 PolarHBondContact O-N 3.19Å
171C33.6Very low27.4Very low79 Ų79132.4 Ų132.453%0.53473%0.729SS.*  trans-114.885.4-173.5540000112.3K173C171-K173 PolarHBondContact O-N 3.28Å
172G35.6Very low27.5Very low75 Ų75134.9 Ų134.977%0.77372%0.723SS**  trans-77.4109.7-178.100000114.4
173K31.3Very low27.5Very low209 Ų209132 Ų13291%0.90973%0.726SS**  trans-158.4124.7155.2-110165.7-173.4175.80109.8C171C171-K173 PolarHBondContact O-N 3.28Å
174S27.6Very low27.6Very low104 Ų104131.4 Ų131.473%0.72772%0.72SS**  trans-122.1150-162.4-40.20000113.8
175L23.8Very low28Very low166 Ų166129.9 Ų129.987%0.86973%0.727SS**  trans-150.2103.8146.3-100123.6000106.6
176L24.9Very low28Very low124 Ų124128.2 Ų128.265%0.64972%0.72SS**  70.1135.877.6-66.5175.2000112I178L176-I178 HydrophobicContact CD2-CD1 3.75Å; L176-I178 HydrophobicContact CD2-CG1 4.49Å
177H23.5Very low27.8Very low155 Ų155128.4 Ų128.472%0.71872%0.721SS**  cis-148.8126.523.9-145.7-110.3000108.5
178I25.7Very low27.6Very low116 Ų116127.5 Ų127.560%0.59571%0.714SS**  60.3127.190-62.6171.9000112.7L176L176-I178 HydrophobicContact CD2-CD1 3.75Å; L176-I178 HydrophobicContact CD2-CG1 4.49Å
179K23.1Very low27.1Very low178 Ų178128.3 Ų128.377%0.77473%0.725SS**  cis-154146.147.5-137.3158.2-179.1-178.30109.4
180L22.2Very low26.4Very low133 Ų133131.6 Ų131.670%0.69672%0.719SS**  62.3132.155-119.676.8000112.7
181E22.6Very low25.9Very low133 Ų133135.9 Ų135.962%0.62173%0.725SS**  cis-145.6152.932.2-82.4-174.611600113.8
182K25.7Very low25.4Very low149 Ų149140.3 Ų140.365%0.64874%0.736SS**  51.6145.789.6-45.7177.5-168.2147.90116
183T22.7Very low25Very low126 Ų126141.8 Ų141.877%0.77373%0.726SS**  cis-162.8172.6-9.917.20000110.1
184H25.5Very low24.8Very low175 Ų175139.6 Ų139.681%0.8172%0.719SS**  trans-54.2173166.3-47.6-74.3000114
185P32.8Very low24.7Very low133 Ų133142.1 Ų142.186%0.86472%0.724SS**  cis-146-168.316.245.2-25.5000117.2
186G23.8Very low24.7Very low69 Ų69137.9 Ų137.971%0.71172%0.721SS**  trans127.4101.4136.100000120.8
187D25.1Very low24.7Very low126 Ų126141.8 Ų141.867%0.67473%0.733SS**  trans40.9131133.4-86.427.7000125.3
188K25.3Very low25.6Very low184 Ų184139 Ų13980%0.873%0.729SS**  trans71.8163.9144.1-64.2163.1-178.3127.40118.7
189A21.9Very low25.4Very low78 Ų78143.6 Ų143.665%0.64574%0.74SS**  cis176.1164.6-37.100000107.6
190Y22.7Very low25.5Very low202 Ų202139.8 Ų139.879%0.79273%0.732SS**  trans65.7151.6176.8-87.2-112.5000115.9
191E24.5Very low25.6Very low139 Ų139139.6 Ų139.665%0.6573%0.731SS**  cis-163172.1-33.4-137.2178.9-145.600110
192F24Very low25.7Very low173 Ų173139 Ų13976%0.75973%0.732SS**  trans12.1147148-102.3-131000121.4
193N26.1Very low25.6Very low106 Ų106138.6 Ų138.657%0.56773%0.732SS**  cis-171.5-17822.5-162.5-0.8000112.3
194Q27.1Very low25.6Very low162 Ų162140.7 Ų140.776%0.75773%0.733SS**  trans74159.1157.9-63.7178.830.600118.6
195N24.7Very low25.6Very low157 Ų157137 Ų13784%0.8473%0.728SS**  cis178.5134.3-46.9-110.8-15.6000107.4
196G23.9Very low25.1Very low78 Ų78138.2 Ų138.280%0.80473%0.726SS**  trans165.2116.8172.600000115.8
197K26.1Very low25Very low205 Ų205144.4 Ų144.489%0.89173%0.729SS**  trans-118.3-163.6164.6-49.1-179.9177.5179.50107.1
198P41.3Very low25Very low98 Ų98145.1 Ų145.164%0.63673%0.728SS**  cis-132.6179.1-17.638.6-21.4000113.9
199Y22.1Very low25Very low211 Ų211145.4 Ų145.483%0.82773%0.73SS**  -175.1148121.9-109.7-100.7000105.9
200T24.6Very low25.1Very low98 Ų98149.6 Ų149.660%0.60174%0.739SS**  cis80.3143.117.666.30000115.5
201L25.6Very low25.3Very low129 Ų129148.5 Ų148.568%0.67574%0.741SS**  cis-153145.410.1-158.284.4000112.1
202N24Very low25.3Very low120 Ų120149.6 Ų149.664%0.64275%0.75SS**  trans51.2177.3147.8-66.49.8000120.9
203E23.2Very low25.3Very low142 Ų142149.3 Ų149.366%0.66476%0.755SS**  cis-152.7170.211.9-145.8117.9-121.900112.8
204E23.8Very low25.3Very low170 Ų170152 Ų15279%0.79476%0.764SS**  trans34.3131157.1-68.2167.5173.600121.5
205S24.5Very low25.4Very low98 Ų98153.2 Ų153.269%0.68577%0.767SS**  cis82.8102.929.390.70000117.5
206L22.3Very low26.2Very low158 Ų158151.7 Ų151.783%0.82777%0.766SS**  trans-163.4124.4139.3-133.667.4000112.6
207Y21.6Very low26.5Very low198 Ų198157 Ų15778%0.77677%0.767SS**  trans13.4155.6147.1-68.8-81.6000122.5
208Q25.1Very low27Very low141 Ų141156.5 Ų156.566%0.65977%0.768SS**  cis-165149.224.7-142.7136.445.900114.3
209K25.6Very low26.4Very low191 Ų191161.5 Ų161.583%0.8378%0.776SS**  trans68154.2165.6-61.9160.7-178.1176.20115.3
210I24.8Very low27Very low165 Ų165157 Ų15785%0.84676%0.764SS**  cis-125.4167.717-70.4173.1000111.9
211H25.5Very low27.3Very low180 Ų180160 Ų16083%0.83377%0.772SS**  trans-57.9177.6176.5-106.3-103.7000117.7
212I24.7Very low27.5Very low162 Ų162158.1 Ų158.183%0.83177%0.768SS**  trans93.2107.1167.7-51.2176.8000114.3
213L24.7Very low27.9Very low166 Ų166160.1 Ų160.187%0.86977%0.774SS**  trans-150.7105.7165.6-140.7178.5000109
214E25.2Very low28.4Very low163 Ų163161 Ų16176%0.76278%0.775SS**  trans-169.6144.4140-116.9-175.8-146.800113.1
215K30.1Very low28.7Very low187 Ų187156.8 Ų156.881%0.81377%0.77SS**  trans66.9154.8177.4-52.3-179.7-174.9179.50116.5
216P41.1Very low29Very low125 Ų125161 Ų16181%0.81278%0.776SS**  cis-118.4165.3-15.138.9-26000113.6
217F29.9Very low29.5Very low191 Ų191161.9 Ų161.984%0.83878%0.776SS**  trans-108.6-15.8-176.9-168.1-107.2000115.8Y219F217-Y219 VanDerWaalsContact C-N 3.3Å; F217-Y219 PolarHBondContact O-N 3.21Å; F217-Y219 VanDerWaalsContact O-N 3.08Å
218E36.9Very low29.9Very low194 Ų194161.4 Ų161.491%0.90778%0.778SS**THydrogen-bonded Turntrans-79.612-165-61.3-165.1134.800116.8
219Y28.7Very low30.6Very low203 Ų203162.5 Ų162.580%0.79679%0.788SS**THydrogen-bonded Turntrans-92.4-19.6-171.7-163.9-111.3000115.5F217F217-Y219 VanDerWaalsContact C-N 3.3Å; F217-Y219 PolarHBondContact O-N 3.21Å; F217-Y219 VanDerWaalsContact O-N 3.08Å
220I34.9Very low30.5Very low115 Ų115159 Ų15959%0.5978%0.783SS**SBendtrans-87.6-25-163.6-66.9178.1000114.6
221E31.8Very low30.7Very low161 Ų161157 Ų15775%0.75278%0.779SS**SBendtrans-77.7-31.6-176-67.7-149.1117.800114.2Q223 K224E221-Q223 PolarHBondContact O-N 3.06Å; E221-Q223 VanDerWaalsContact O-N 3.12Å; E221-K224 PolarHBondContact O-N 3.39Å; E221-K224 VanDerWaalsContact O-N 3.12Å
222C29.2Very low30.6Very low90 Ų90156.6 Ų156.661%0.60878%0.775SS**G310 helixtrans-62.2-26.4-175.2-163.40000113.1K224C222-K224 VanDerWaalsContact C-N 3.33Å; C222-K224 PolarHBondContact O-N 2.83Å
223Q31.7Very low30.7Very low162 Ų162154.2 Ų154.276%0.75777%0.768SS**G310 helixtrans-74.3-20.3-178.8-155172.619.700113.4E221E221-Q223 PolarHBondContact O-N 3.06Å; E221-Q223 VanDerWaalsContact O-N 3.12Å
224K33.9Very low30.9Very low160 Ų160152.5 Ų152.570%0.69676%0.759SS**G310 helixtrans-82.1-14.8179.9-67.8177.2-178.4170.40113.8E221 C222E221-K224 PolarHBondContact O-N 3.39Å; E221-K224 VanDerWaalsContact O-N 3.12Å; C222-K224 VanDerWaalsContact C-N 3.33Å; C222-K224 PolarHBondContact O-N 2.83Å
225A30.7Very low31.1Very low83 Ų83152.9 Ų152.969%0.68676%0.761SS**G310 helixtrans-80-17.4-177.500000114.3
226F29.6Very low31Very low186 Ų186152.6 Ų152.682%0.81676%0.764SS**G310 helixtrans-100.15.8-173.2-93.3-82.8000115.3
227Q34Very low31Very low177 Ų177155.8 Ų155.883%0.82777%0.769SS**  trans-114.779171.9-72.9-170.5-9.700111.6
228K28.8Very low31.2Very low187 Ų187155.8 Ų155.881%0.81377%0.771SS**SBendtrans-158131.1154.5-116.4164.6-172.5174.10111.5T230K228-T230 PolarHBondContact O-N 3.15Å
229D40.5Very low30.9Very low164 Ų164156.3 Ų156.388%0.87777%0.77SS**  trans-62.4120.4-167.9-53.1-88000112.4
230T24.5Very low30.9Very low118 Ų118152.7 Ų152.772%0.72477%0.772SS**  trans-129.895.4172.4-52.60000109K228 F232K228-T230 PolarHBondContact O-N 3.15Å; T230-F232 PolarHBondContact O-N 2.79Å
231V27.6Very low31Very low123 Ų123154.8 Ų154.875%0.74577%0.773SS**  trans-66.5115.9176.3179.90000109.4V233V231-V233 HydrophobicContact CG1-CG2 4.12Å; V231-V233 PolarHBondContact O-N 3.15Å
232F24.6Very low31.1Very low172 Ų172156.4 Ų156.475%0.75478%0.778SS**  trans-72.295.5172.8-105.7-90.3000110.5T230 N234T230-F232 PolarHBondContact O-N 2.79Å; F232-N234 PolarHBondContact O-N 3.45Å
233V26Very low31.4Very low112 Ų112158.9 Ų158.968%0.67978%0.775SS**  trans-85.787169.3-175.40000109.3V231V231-V233 HydrophobicContact CG1-CG2 4.12Å; V231-V233 PolarHBondContact O-N 3.15Å
234N28.8Very low31.8Very low130 Ų130154.5 Ų154.570%0.69576%0.756SS**  trans-87.9110.8166.8-78.9-28000109.5F232 M236F232-N234 PolarHBondContact O-N 3.45Å; N234-M236 PolarHBondContact O-N 2.88Å; N234-M236 VanDerWaalsContact O-N 3.11Å
235H30.7Very low31.9Very low171 Ų171149.6 Ų149.679%0.79275%0.751SS**  trans-77.189.3167.1-99.8-69.6000110.5
236M27.8Very low32.3Very low180 Ų180149.8 Ų149.889%0.88775%0.748SS**  trans-147.1136.6147.2-80.8-56157.200108.2N234 E238N234-M236 PolarHBondContact O-N 2.88Å; N234-M236 VanDerWaalsContact O-N 3.11Å; M236-E238 PolarHBondContact O-N 3.16Å
237E40.6Very low32.6Very low193 Ų193143.5 Ų143.590%0.90272%0.721SS**  trans-88.4101.5-175.1-63.4-177.6132.400111.5
238E33.2Very low33.1Very low191 Ų191138.6 Ų138.689%0.89370%0.699SS**  trans-152.3155.7156.8-119.5166.5-143.300111M236M236-E238 PolarHBondContact O-N 3.16Å
239K31.1Very low33.6Very low204 Ų204131.6 Ų131.689%0.88768%0.676SS**  trans-71130.2-160.1-67.3174.5-177.7171.60112.4Y241K239-Y241 PolarHBondContact O-N 3.31Å; K239-Y241 VanDerWaalsContact O-N 3.13Å
240P29.7Very low33.4Very low127 Ų127131.1 Ų131.183%0.82567%0.667SS**  trans-65.5112.9177.2-21.633000112.5K242P240-K242 PolarHBondContact O-N 2.95Å
241Y37Very low34.3Very low159 Ų159129 Ų12962%0.62465%0.65SS**  trans-69.7124.6164.5-174.6-98.6000109.3K239 W243K239-Y241 PolarHBondContact O-N 3.31Å; K239-Y241 VanDerWaalsContact O-N 3.13Å; Y241-W243 HydrophobicContact CD1-CD2 4.05Å; Y241-W243 HydrophobicContact CD1-CE3 4.27Å; Y241-W243 HydrophobicContact CD1-CG 4.28Å; Y241-W243 HydrophobicContact CE1-CD2 4.36Å; Y241-W243 HydrophobicContact CE1-CE3 4.15Å; Y241-W243 PolarHBondContact O-N 2.88Å; Y241-W243 VanDerWaalsContact O-N 3.15Å
242K32.6Very low34.9Very low195 Ų195129.1 Ų129.185%0.84864%0.643SS**  trans-80.892.6174-82.3-170.7173.3-176.20109.7P240 N244P240-K242 PolarHBondContact O-N 2.95Å; K242-N244 PolarHBondContact O-N 3.1Å
243W35.8Very low35.5Very low143 Ų143127 Ų12754%0.54264%0.637SS.*  trans-52.2135.6164.6-59.3100.1000110.7Y241 E247 I248 L251Y241-W243 HydrophobicContact CD1-CD2 4.05Å; Y241-W243 HydrophobicContact CD1-CE3 4.27Å; Y241-W243 HydrophobicContact CD1-CG 4.28Å; Y241-W243 HydrophobicContact CE1-CD2 4.36Å; Y241-W243 HydrophobicContact CE1-CE3 4.15Å; Y241-W243 PolarHBondContact O-N 2.88Å; Y241-W243 VanDerWaalsContact O-N 3.15Å; W243-E247 VanDerWaalsContact CA-OE2 3.28Å; W243-E247 WeakPolarHBondContact CA-OE2 3.36Å; W243-E247 HydrophobicContact CB-CB 4.35Å; W243-E247 HydrophobicContact CE3-CB 3.68Å; W243-E247 HydrophobicContact CE3-CG 4.06Å; W243-E247 HydrophobicContact CZ3-CB 4.38Å; W243-I248 HydrophobicContact CB-CD1 4.24Å; W243-I248 HydrophobicContact CB-CG1 3.8Å; W243-L251 HydrophobicContact CD2-CD1 4.41Å; W243-L251 HydrophobicContact CE3-CD1 4.45Å; W243-L251 HydrophobicContact CH2-CD1 4.45Å; W243-L251 HydrophobicContact CZ2-CD1 4.45Å; W243-L251 HydrophobicContact CZ3-CD1 4.46Å
244N39.6Very low36.2Very low69 Ų69124 Ų12437%0.36962%0.621SS.*  trans-81.2164.8173.159.657.5000111.4K242 S246 E247 I248K242-N244 PolarHBondContact O-N 3.1Å; N244-S246 PolarHBondContact O-N 3.21Å; N244-S246 VanDerWaalsContact O-N 3.16Å; N244-S246 PolarHBondContact OD1-N 3.38Å; N244-S246 PolarHBondContact OD1-OG 3.25Å; N244-E247 VanDerWaalsContact CG-OE2 3.29Å; N244-E247 PolarHBondContact N-OE2 3.46Å; N244-E247 PolarHBondContact ND2-OE1 2.98Å; N244-E247 PolarHBondContact ND2-OE2 3.16Å; N244-E247 VanDerWaalsContact ND2-OE2 3.16Å; N244-E247 PolarHBondContact O-N 2.76Å; N244-E247 WeakPolarHBondContact OD1-CG 3.14Å; N244-E247 PolarHBondContact OD1-N 3.38Å; N244-I248 WeakPolarHBondContact O-CG1 3.19Å; N244-I248 PolarHBondContact O-N 3.36Å
245G36.8Very low36.9Very low57 Ų57123.1 Ų123.159%0.58862%0.616SS**Hα-helixtrans-58-31.4-175.800000113.9A249G245-A249 VanDerWaalsContact O-CB 3.29Å; G245-A249 WeakPolarHBondContact O-CB 3.44Å; G245-A249 PolarHBondContact O-N 3.25Å
246S39.1Very low37.4Very low88 Ų88119.1 Ų119.162%0.61560%0.6SS**Hα-helixtrans-69.7-39.4174.722.60000113.3N244 A249 F250N244-S246 PolarHBondContact O-N 3.21Å; N244-S246 VanDerWaalsContact O-N 3.16Å; N244-S246 PolarHBondContact OD1-N 3.38Å; N244-S246 PolarHBondContact OD1-OG 3.25Å; S246-A249 PolarHBondContact O-N 2.84Å; S246-F250 WeakPolarHBondContact O-CB 3.5Å; S246-F250 PolarHBondContact O-N 3.04Å
247E35Very low38.2Very low54 Ų54114.5 Ų114.525%0.25258%0.582SS.*Hα-helixtrans-70-40174.5-72.2150.3-171.800111.9W243 N244 A249 F250 L251W243-E247 VanDerWaalsContact CA-OE2 3.28Å; W243-E247 WeakPolarHBondContact CA-OE2 3.36Å; W243-E247 HydrophobicContact CB-CB 4.35Å; W243-E247 HydrophobicContact CE3-CB 3.68Å; W243-E247 HydrophobicContact CE3-CG 4.06Å; W243-E247 HydrophobicContact CZ3-CB 4.38Å; N244-E247 VanDerWaalsContact CG-OE2 3.29Å; N244-E247 PolarHBondContact N-OE2 3.46Å; N244-E247 PolarHBondContact ND2-OE1 2.98Å; N244-E247 PolarHBondContact ND2-OE2 3.16Å; N244-E247 VanDerWaalsContact ND2-OE2 3.16Å; N244-E247 PolarHBondContact O-N 2.76Å; N244-E247 WeakPolarHBondContact OD1-CG 3.14Å; N244-E247 PolarHBondContact OD1-N 3.38Å; E247-A249 VanDerWaalsContact C-N 3.33Å; E247-F250 PolarHBondContact O-N 3.48Å; E247-L251 WeakPolarHBondContact O-CB 3.38Å; E247-L251 WeakPolarHBondContact O-CG 3.49Å; E247-L251 PolarHBondContact O-N 3.28Å
248I45.3Very low38.5Very low74 Ų74109.2 Ų109.238%0.37956%0.563SS.*Hα-helixtrans-61.4-44.3173.4-65171.5000109.8W243 N244 Q252W243-I248 HydrophobicContact CB-CD1 4.24Å; W243-I248 HydrophobicContact CB-CG1 3.8Å; N244-I248 WeakPolarHBondContact O-CG1 3.19Å; N244-I248 PolarHBondContact O-N 3.36Å; I248-Q252 HydrophobicContact CG2-CG 4.38Å; I248-Q252 VanDerWaalsContact O-CB 3.26Å; I248-Q252 WeakPolarHBondContact O-CB 3.38Å; I248-Q252 WeakPolarHBondContact O-CG 3.36Å; I248-Q252 PolarHBondContact O-N 3.31Å
249A39.2Very low38.8Very low39 Ų39104.8 Ų104.832%0.32254%0.542SS..Hα-helixtrans-63.6-39.3174.900000112.6G245 S246 E247 Q252 M253G245-A249 VanDerWaalsContact O-CB 3.29Å; G245-A249 WeakPolarHBondContact O-CB 3.44Å; G245-A249 PolarHBondContact O-N 3.25Å; S246-A249 PolarHBondContact O-N 2.84Å; E247-A249 VanDerWaalsContact C-N 3.33Å; A249-Q252 PolarHBondContact O-N 3.32Å; A249-M253 WeakPolarHBondContact O-CB 3.37Å; A249-M253 VanDerWaalsContact O-CG 3.25Å; A249-M253 WeakPolarHBondContact O-CG 3.4Å; A249-M253 PolarHBondContact O-N 3.23Å
250F36.8Very low39.1Very low154 Ų15499.4 Ų99.468%0.67552%0.52SS*.Hα-helixtrans-66.1-45.6177.6-171.4-94.3000112.1S246 E247 M253 S254S246-F250 WeakPolarHBondContact O-CB 3.5Å; S246-F250 PolarHBondContact O-N 3.04Å; E247-F250 PolarHBondContact O-N 3.48Å; F250-M253 PolarHBondContact O-N 3.29Å; F250-S254 PolarHBondContact O-N 2.99Å; F250-S254 PolarHBondContact O-OG 3.38Å
251L42.2Very low39.6Very low73 Ų7396.1 Ų96.138%0.38250%0.503SS..Hα-helixtrans-59.9-49.6173.2-74167.6000110.6W243 E247 M253 S254 D255W243-L251 HydrophobicContact CD2-CD1 4.41Å; W243-L251 HydrophobicContact CE3-CD1 4.45Å; W243-L251 HydrophobicContact CH2-CD1 4.45Å; W243-L251 HydrophobicContact CZ2-CD1 4.45Å; W243-L251 HydrophobicContact CZ3-CD1 4.46Å; E247-L251 WeakPolarHBondContact O-CB 3.38Å; E247-L251 WeakPolarHBondContact O-CG 3.49Å; E247-L251 PolarHBondContact O-N 3.28Å; L251-M253 VanDerWaalsContact C-N 3.34Å; L251-M253 PolarHBondContact O-N 2.94Å; L251-S254 PolarHBondContact O-N 3.33Å; L251-S254 VanDerWaalsContact O-N 3.11Å; L251-S254 PolarHBondContact O-OG 3.39Å; L251-D255 PolarHBondContact O-N 2.96Å
252Q41Very low39.9Very low126 Ų12691.9 Ų91.959%0.58950%0.497SS*.Hα-helixtrans-59.7-39.1176.9-75.5174-12.600112.7I248 A249 L256I248-Q252 HydrophobicContact CG2-CG 4.38Å; I248-Q252 VanDerWaalsContact O-CB 3.26Å; I248-Q252 WeakPolarHBondContact O-CB 3.38Å; I248-Q252 WeakPolarHBondContact O-CG 3.36Å; I248-Q252 PolarHBondContact O-N 3.31Å; A249-Q252 PolarHBondContact O-N 3.32Å; Q252-L256 WeakPolarHBondContact O-CA 3.23Å; Q252-L256 WeakPolarHBondContact O-CB 3.12Å; Q252-L256 PolarHBondContact O-N 3.36Å
253M37.8Very low40.3Very low127 Ų12789.1 Ų89.163%0.62649%0.487SS*.Hα-helixtrans-67.4-37.3174.6-76.9170.658.100112.3A249 F250 L251 T257A249-M253 WeakPolarHBondContact O-CB 3.37Å; A249-M253 VanDerWaalsContact O-CG 3.25Å; A249-M253 WeakPolarHBondContact O-CG 3.4Å; A249-M253 PolarHBondContact O-N 3.23Å; F250-M253 PolarHBondContact O-N 3.29Å; L251-M253 VanDerWaalsContact C-N 3.34Å; L251-M253 PolarHBondContact O-N 2.94Å; M253-T257 WeakPolarHBondContact O-CB 3.47Å; M253-T257 WeakPolarHBondContact O-CG2 3.44Å; M253-T257 PolarHBondContact O-N 3.15Å; M253-T257 PolarHBondContact O-OG1 3.07Å
254S39.6Very low40.6Very low49 Ų4988.3 Ų88.334%0.34349%0.491SS..Hα-helixtrans-70.2-42177.570.30000112.7F250 L251 T257 V258F250-S254 PolarHBondContact O-N 2.99Å; F250-S254 PolarHBondContact O-OG 3.38Å; L251-S254 PolarHBondContact O-N 3.33Å; L251-S254 VanDerWaalsContact O-N 3.11Å; L251-S254 PolarHBondContact O-OG 3.39Å; S254-T257 PolarHBondContact O-OG1 3.4Å; S254-T257 VanDerWaalsContact O-OG1 3.08Å; S254-V258 VanDerWaalsContact O-CG2 3.3Å; S254-V258 WeakPolarHBondContact O-CG2 3.33Å; S254-V258 PolarHBondContact O-N 2.88Å
255D45.2Very low41.1Very low112 Ų11292.1 Ų92.160%0.59951%0.506SS*.Hα-helixtrans-72.6-37.5173.8-84.5-38.2000111.8L251 V258 H259L251-D255 PolarHBondContact O-N 2.96Å; D255-V258 CarbonylContact O-C 3.59Å; D255-V258 PolarHBondContact O-N 3.35Å; D255-H259 WeakPolarHBondContact O-CB 3.34Å; D255-H259 PolarHBondContact O-N 3.41Å
256L39.9Very low41.7Very low87 Ų8796 Ų9646%0.45551%0.511SS..Hα-helixtrans-66.3-39.1178-176.664.1000111.9Q252 H259 Q260Q252-L256 WeakPolarHBondContact O-CA 3.23Å; Q252-L256 WeakPolarHBondContact O-CB 3.12Å; Q252-L256 PolarHBondContact O-N 3.36Å; L256-H259 PolarHBondContact O-N 3.15Å; L256-Q260 HydrophobicContact CD1-CG 4.03Å; L256-Q260 HydrophobicContact CG-CG 4.16Å; L256-Q260 VanDerWaalsContact O-CB 3.27Å; L256-Q260 WeakPolarHBondContact O-CB 3.28Å; L256-Q260 VanDerWaalsContact O-CG 3.22Å; L256-Q260 WeakPolarHBondContact O-CG 3.35Å; L256-Q260 PolarHBondContact O-N 3.03Å
257T45.1Very low42.5Very low83 Ų8396.1 Ų96.151%0.50950%0.5SS..Hα-helixtrans-67.3-38.6174.246.60000111.9M253 S254 H259 A261M253-T257 WeakPolarHBondContact O-CB 3.47Å; M253-T257 WeakPolarHBondContact O-CG2 3.44Å; M253-T257 PolarHBondContact O-N 3.15Å; M253-T257 PolarHBondContact O-OG1 3.07Å; S254-T257 PolarHBondContact O-OG1 3.4Å; S254-T257 VanDerWaalsContact O-OG1 3.08Å; T257-H259 VanDerWaalsContact C-N 3.31Å; T257-H259 PolarHBondContact O-N 3.42Å; T257-A261 VanDerWaalsContact O-CB 3.3Å; T257-A261 WeakPolarHBondContact O-CB 3.23Å; T257-A261 PolarHBondContact O-N 3.43Å; T257-A261 VanDerWaalsContact O-N 3.14Å
258V46.1Very low43.7Very low82 Ų8297.6 Ų97.650%0.49752%0.515SS..Hα-helixtrans-66.9-30.6172.7171.70000112.5S254 D255S254-V258 VanDerWaalsContact O-CG2 3.3Å; S254-V258 WeakPolarHBondContact O-CG2 3.33Å; S254-V258 PolarHBondContact O-N 2.88Å; D255-V258 CarbonylContact O-C 3.59Å; D255-V258 PolarHBondContact O-N 3.35Å
259H41.1Very low44.8Very low98 Ų9898 Ų9845%0.45451%0.512SS..Hα-helixtrans-84.2-39.7179.7-175.439.7000112.9D255 L256 T257 A261 S262 H263D255-H259 WeakPolarHBondContact O-CB 3.34Å; D255-H259 PolarHBondContact O-N 3.41Å; L256-H259 PolarHBondContact O-N 3.15Å; T257-H259 VanDerWaalsContact C-N 3.31Å; T257-H259 PolarHBondContact O-N 3.42Å; H259-A261 VanDerWaalsContact C-N 3.29Å; H259-A261 PolarHBondContact O-N 3.44Å; H259-S262 PolarHBondContact ND1-OG 3.18Å; H259-S262 WeakPolarHBondContact O-CA 3.34Å; H259-S262 WeakPolarHBondContact O-CB 3.4Å; H259-S262 PolarHBondContact O-N 2.83Å; H259-S262 PolarHBondContact O-OG 2.86Å; H259-H263 AromaticContact CE1-CD2 3.31Å; H259-H263 PolarHBondContact CE1-CD2 2.69Å; H259-H263 AromaticContact CE1-NE2 3.22Å; H259-H263 PolarHBondContact CE1-NE2 2.86Å; H259-H263 AromaticContact ND1-CD2 3.57Å; H259-H263 AromaticContact ND1-NE2 3.88Å; H259-H263 PolarHBondContact O-N 2.88Å
260Q37.1Very low46.1Very low91 Ų91101.7 Ų101.743%0.42552%0.523SS..Hα-helixtrans-60.3-40.5171.3-76.2171-24.700111L256 S262 H263 M264L256-Q260 HydrophobicContact CD1-CG 4.03Å; L256-Q260 HydrophobicContact CG-CG 4.16Å; L256-Q260 VanDerWaalsContact O-CB 3.27Å; L256-Q260 WeakPolarHBondContact O-CB 3.28Å; L256-Q260 VanDerWaalsContact O-CG 3.22Å; L256-Q260 WeakPolarHBondContact O-CG 3.35Å; L256-Q260 PolarHBondContact O-N 3.03Å; Q260-S262 PolarHBondContact O-N 3.06Å; Q260-H263 PolarHBondContact O-N 2.88Å; Q260-H263 VanDerWaalsContact O-N 3.08Å; Q260-M264 HydrophobicContact CB-CE 4.17Å; Q260-M264 PolarHBondContact O-N 3.29Å; Q260-M264 VanDerWaalsContact O-N 3.07Å
261A39.3Very low47.9Very low58 Ų5894.5 Ų94.548%0.47949%0.491SS..Hα-helixtrans-66.50.8170.100000114.7T257 H259T257-A261 VanDerWaalsContact O-CB 3.3Å; T257-A261 WeakPolarHBondContact O-CB 3.23Å; T257-A261 PolarHBondContact O-N 3.43Å; T257-A261 VanDerWaalsContact O-N 3.14Å; H259-A261 VanDerWaalsContact C-N 3.29Å; H259-A261 PolarHBondContact O-N 3.44Å
262S44.3Very low49.2Very low70 Ų7096.8 Ų96.849%0.4951%0.514SS..Hα-helixtrans-111.5-10.5170.672.10000114.4H259 Q260H259-S262 PolarHBondContact ND1-OG 3.18Å; H259-S262 WeakPolarHBondContact O-CA 3.34Å; H259-S262 WeakPolarHBondContact O-CB 3.4Å; H259-S262 PolarHBondContact O-N 2.83Å; H259-S262 PolarHBondContact O-OG 2.86Å; Q260-S262 PolarHBondContact O-N 3.06Å
263H41.1Very low50.5Low138 Ų13896.2 Ų96.264%0.63951%0.511SS*.Hα-helixtrans-110.2-17.8178.6-85-87.3000114.4H259 Q260H259-H263 AromaticContact CE1-CD2 3.31Å; H259-H263 PolarHBondContact CE1-CD2 2.69Å; H259-H263 AromaticContact CE1-NE2 3.22Å; H259-H263 PolarHBondContact CE1-NE2 2.86Å; H259-H263 AromaticContact ND1-CD2 3.57Å; H259-H263 AromaticContact ND1-NE2 3.88Å; H259-H263 PolarHBondContact O-N 2.88Å; Q260-H263 PolarHBondContact O-N 2.88Å; Q260-H263 VanDerWaalsContact O-N 3.08Å
264M40.2Very low52Low126 Ų12692.3 Ų92.362%0.62150%0.496SS*.SBendtrans-93.7138.1161.5-71.2179.2-81.300109.4Q260 M266Q260-M264 HydrophobicContact CB-CE 4.17Å; Q260-M264 PolarHBondContact O-N 3.29Å; Q260-M264 VanDerWaalsContact O-N 3.07Å; M264-M266 PolarHBondContact O-N 3.38Å
265E52Low53.1Low148 Ų14892.5 Ų92.569%0.69251%0.505SS*.  trans-75.433.9-167.3-64.4-142.810300116.2K267E265-K267 VanDerWaalsContact C-N 3.31Å; E265-K267 PolarHBondContact O-N 3.13Å; E265-K267 VanDerWaalsContact OE1-CE 3.22Å; E265-K267 WeakPolarHBondContact OE1-CE 3.46Å; E265-K267 IonicContact OE1-NZ 2.63Å; E265-K267 PolarHBondContact OE1-NZ 2.76Å
266M48.4Very low54.2Low140 Ų14092.4 Ų92.469%0.6950%0.5SS*.  trans-69.690.7162.6-75.6-69106.600109.5M264 P268M264-M266 PolarHBondContact O-N 3.38Å; M266-P268 HydrophobicContact CB-CG 4.41Å; M266-P268 VanDerWaalsContact O-CD 3.23Å; M266-P268 WeakPolarHBondContact O-CD 3.48Å
267K56.3Low55.4Low90 Ų9090.1 Ų90.139%0.39149%0.491SS..  trans-103.671.5171-63.8167.8-1711530109.1E265 Y269 F278E265-K267 VanDerWaalsContact C-N 3.31Å; E265-K267 PolarHBondContact O-N 3.13Å; E265-K267 VanDerWaalsContact OE1-CE 3.22Å; E265-K267 WeakPolarHBondContact OE1-CE 3.46Å; E265-K267 IonicContact OE1-NZ 2.63Å; E265-K267 PolarHBondContact OE1-NZ 2.76Å; K267-Y269 PolarHBondContact O-N 3.04Å; K267-F278 CarbonylContact C-O 3.58Å
268P60.8Low56.9Low85 Ų8588.8 Ų88.855%0.55248%0.478SS*.  trans-78.15.2-153.8-10.730.5000114.3M266 F278M266-P268 HydrophobicContact CB-CG 4.41Å; M266-P268 VanDerWaalsContact O-CD 3.23Å; M266-P268 WeakPolarHBondContact O-CD 3.48Å; P268-F278 WeakPolarHBondContact CD-O 3.44Å
269Y67.5Low57.8Low82 Ų8288.4 Ų88.432%0.32248%0.478SS..EExtended strand (participates in β ladder)trans-124.684.1-175.2-56.3-75.6000108.4K267 S277 F278 K281 F284K267-Y269 PolarHBondContact O-N 3.04Å; Y269-S277 WeakPolarHBondContact O-CA 3.42Å; Y269-F278 WeakPolarHBondContact CD2-O 3.32Å; Y269-F278 PolarHBondContact N-O 2.81Å; Y269-F278 PolarHBondContact O-N 3Å; Y269-K281 HydrophobicContact CD1-CB 4.04Å; Y269-K281 HydrophobicContact CD1-CD 4.37Å; Y269-K281 HydrophobicContact CD1-CG 3.89Å; Y269-K281 HydrophobicContact CD2-CB 4.22Å; Y269-K281 HydrophobicContact CE1-CB 3.7Å; Y269-K281 HydrophobicContact CE1-CD 3.7Å; Y269-K281 HydrophobicContact CE1-CG 3.64Å; Y269-K281 HydrophobicContact CE2-CB 3.92Å; Y269-K281 HydrophobicContact CG-CB 4.28Å; Y269-F284 HydrophobicContact CG-CB 4.35Å; Y269-F284 WeakPolarHBondContact O-CD2 3.28Å
270E65.5Low59.2Low117 Ų11789.3 Ų89.355%0.54748%0.481SS..EExtended strand (participates in β ladder)trans-93.6136.7179.9-173.3157.114700112.6S272 S277 F284E270-S272 PolarHBondContact O-N 2.93Å; E270-S277 VanDerWaalsContact CD-OG 3.22Å; E270-S277 WeakPolarHBondContact CG-OG 3.26Å; E270-S277 PolarHBondContact OE2-OG 3.02Å; E270-F284 VanDerWaalsContact C-CE2 3.49Å; E270-F284 VanDerWaalsContact O-CE2 3.26Å; E270-F284 WeakPolarHBondContact O-CE2 3.35Å
271C74.9Confident60.8Low3 Ų391.1 Ų91.12%0.0249%0.487CS..EExtended strand (participates in β ladder)trans-87.6102174.8-169.50000110.4E273 C274 G275 K276 F284 H287 H291C271-E273 PolarHBondContact O-N 3.46Å; C271-E273 VanDerWaalsContact O-N 3.08Å; C271-C274 CarbonylContact O-C 3.59Å; C271-C274 PolarHBondContact O-N 2.73Å; C271-G275 PolarHBondContact O-N 3.35Å; C271-K276 HydrophobicContact CB-CB 4.49Å; C271-K276 PolarHBondContact N-O 3.31Å; C271-F284 HydrophobicContact CB-CE2 4.08Å; C271-H287 WeakPolarHBondContact CB-NE2 3.28Å; C271-H291 PolarHBondContact SG-CD2 2.98Å
272S70.1Confident62.3Low121 Ų12192 Ų9285%0.84649%0.49SS*.THydrogen-bonded Turntrans-54.3-23.3174.5490000114.1E270E270-S272 PolarHBondContact O-N 2.93Å
273E67.4Low63.8Low114 Ų11494.7 Ų94.753%0.53349%0.493SS..THydrogen-bonded Turntrans-83-15.3179.5-59.4174.9128.100113.6C271 H291C271-E273 PolarHBondContact O-N 3.46Å; C271-E273 VanDerWaalsContact O-N 3.08Å; E273-H291 WeakPolarHBondContact OE2-CB 3.35Å; E273-H291 IonicContact OE2-CD2 3.21Å; E273-H291 PolarHBondContact OE2-CD2 3.14Å; E273-H291 IonicContact OE2-CG 3.39Å
274C69.4Low65.4Low45 Ų4589.7 Ų89.730%0.30447%0.469SS..THydrogen-bonded Turntrans-157.523176.282.60000117.2C271 K276 H287 H291C271-C274 CarbonylContact O-C 3.59Å; C271-C274 PolarHBondContact O-N 2.73Å; C274-K276 VanDerWaalsContact C-N 3.29Å; C274-K276 PolarHBondContact O-N 3.07Å; C274-K276 VanDerWaalsContact SG-CD 3.54Å; C274-H287 VanDerWaalsContact SG-CE1 3.55Å; C274-H287 PolarHBondContact SG-NE2 3.29Å; C274-H287 VanDerWaalsContact SG-NE2 3.4Å; C274-H291 VanDerWaalsContact CB-NE2 3.31Å; C274-H291 WeakPolarHBondContact CB-NE2 3.26Å; C274-H291 PolarHBondContact SG-NE2 2.64Å
275G63.6Low66.9Low53 Ų5386.5 Ų86.555%0.54645%0.454SS..THydrogen-bonded Turntrans60.728.4173.800000115.3C271C271-G275 PolarHBondContact O-N 3.35Å
276K68.9Low67.9Low110 Ų11081.6 Ų81.648%0.47843%0.432SS..EExtended strand (participates in β ladder)trans-105114.1-178.6-74177-165.6144.90111.2C271 C274 F278C271-K276 HydrophobicContact CB-CB 4.49Å; C271-K276 PolarHBondContact N-O 3.31Å; C274-K276 VanDerWaalsContact C-N 3.29Å; C274-K276 PolarHBondContact O-N 3.07Å; C274-K276 VanDerWaalsContact SG-CD 3.54Å; K276-F278 HydrophobicContact CB-CE2 3.67Å; K276-F278 HydrophobicContact CB-CZ 4.07Å; K276-F278 VanDerWaalsContact O-CD2 3.29Å; K276-F278 WeakPolarHBondContact O-CD2 3.39Å; K276-F278 WeakPolarHBondContact O-CE2 3.45Å
277S64.6Low69.1Low39 Ų3975.9 Ų75.927%0.27340%0.404SS..EExtended strand (participates in β ladder)trans-105.1130.8-175.4-21.90000111.1Y269 E270Y269-S277 WeakPolarHBondContact O-CA 3.42Å; E270-S277 VanDerWaalsContact CD-OG 3.22Å; E270-S277 WeakPolarHBondContact CG-OG 3.26Å; E270-S277 PolarHBondContact OE2-OG 3.02Å
278F75.6Confident69.8Low54 Ų5475.1 Ų75.124%0.23740%0.402CS..EExtended strand (participates in β ladder)trans-119.4139.6-171.9-62-100.7000111.5K267 P268 Y269 K276 K280 K283 F284 H287K267-F278 CarbonylContact C-O 3.58Å; P268-F278 WeakPolarHBondContact CD-O 3.44Å; Y269-F278 WeakPolarHBondContact CD2-O 3.32Å; Y269-F278 PolarHBondContact N-O 2.81Å; Y269-F278 PolarHBondContact O-N 3Å; K276-F278 HydrophobicContact CB-CE2 3.67Å; K276-F278 HydrophobicContact CB-CZ 4.07Å; K276-F278 VanDerWaalsContact O-CD2 3.29Å; K276-F278 WeakPolarHBondContact O-CD2 3.39Å; K276-F278 WeakPolarHBondContact O-CE2 3.45Å; F278-K280 VanDerWaalsContact C-N 3.26Å; F278-K280 PolarHBondContact O-N 3.36Å; F278-K283 HydrophobicContact CD1-CB 3.84Å; F278-K283 HydrophobicContact CG-CB 4.5Å; F278-F284 HydrophobicContact CB-CB 4.15Å; F278-F284 HydrophobicContact CD2-CB 4.2Å; F278-F284 HydrophobicContact CD2-CD2 4.09Å; F278-F284 HydrophobicContact CG-CB 4.29Å; F278-H287 HydrophobicContact CE1-CB 4.21Å; F278-H287 HydrophobicContact CE2-CB 4.04Å; F278-H287 AromaticContact CE2-CD2 3.19Å; F278-H287 WeakPolarHBondContact CE2-CD2 3.41Å; F278-H287 AromaticContact CE2-CG 3.79Å; F278-H287 AromaticContact CE2-NE2 4Å; F278-H287 HydrophobicContact CZ-CB 3.61Å; F278-H287 AromaticContact CZ-CD2 3.38Å; F278-H287 WeakPolarHBondContact CZ-CD2 3.49Å; F278-H287 AromaticContact CZ-CG 3.5Å
279C64.9Low70.6Confident74 Ų7473.6 Ų73.650%0.539%0.385SS..SBendtrans-72.5-11.4175.159.30000114.5
280K71.5Confident70.6Confident118 Ų11873.7 Ų73.751%0.51339%0.394SS..SBendtrans-138.9124-177.2-65.7-173.7179.2-175.90111.9F278 S282 K283 F284F278-K280 VanDerWaalsContact C-N 3.26Å; F278-K280 PolarHBondContact O-N 3.36Å; K280-S282 PolarHBondContact O-N 2.82Å; K280-S282 VanDerWaalsContact O-N 3.1Å; K280-K283 HydrophobicContact CB-CG 4.49Å; K280-K283 WeakPolarHBondContact O-CB 3.4Å; K280-K283 PolarHBondContact O-N 3.47Å; K280-F284 PolarHBondContact O-N 2.96Å
281K69.8Low70.7Confident128 Ų12872.4 Ų72.456%0.55739%0.388SS*.Hα-helixtrans-51.4-36-179.2-163.9171.2-174.7172.10113.5Y269 K283 F284 I285Y269-K281 HydrophobicContact CD1-CB 4.04Å; Y269-K281 HydrophobicContact CD1-CD 4.37Å; Y269-K281 HydrophobicContact CD1-CG 3.89Å; Y269-K281 HydrophobicContact CD2-CB 4.22Å; Y269-K281 HydrophobicContact CE1-CB 3.7Å; Y269-K281 HydrophobicContact CE1-CD 3.7Å; Y269-K281 HydrophobicContact CE1-CG 3.64Å; Y269-K281 HydrophobicContact CE2-CB 3.92Å; Y269-K281 HydrophobicContact CG-CB 4.28Å; K281-K283 VanDerWaalsContact C-N 3.34Å; K281-K283 PolarHBondContact O-N 3.16Å; K281-F284 WeakPolarHBondContact O-CB 3.42Å; K281-F284 PolarHBondContact O-N 2.82Å; K281-I285 HydrophobicContact CG-CG1 4.33Å; K281-I285 VanDerWaalsContact O-CG1 3.3Å; K281-I285 WeakPolarHBondContact O-CG1 3.48Å; K281-I285 PolarHBondContact O-N 2.97Å
282S72.6Confident70.4Confident77 Ų7775.7 Ų75.754%0.53841%0.408SS..Hα-helixtrans-65.4-33177.155.70000113.6K280 I286K280-S282 PolarHBondContact O-N 2.82Å; K280-S282 VanDerWaalsContact O-N 3.1Å; S282-I286 WeakPolarHBondContact O-CB 3.36Å; S282-I286 WeakPolarHBondContact O-CD1 3Å; S282-I286 WeakPolarHBondContact O-CG1 3.34Å; S282-I286 PolarHBondContact O-N 3.37Å
283K73.9Confident70.4Confident127 Ų12771.7 Ų71.755%0.55239%0.386SS*.Hα-helixtrans-75.4-39.5173.8-66.1-66.2-173.6175.80111.5F278 K280 K281 I286 H287F278-K283 HydrophobicContact CD1-CB 3.84Å; F278-K283 HydrophobicContact CG-CB 4.5Å; K280-K283 HydrophobicContact CB-CG 4.49Å; K280-K283 WeakPolarHBondContact O-CB 3.4Å; K280-K283 PolarHBondContact O-N 3.47Å; K281-K283 VanDerWaalsContact C-N 3.34Å; K281-K283 PolarHBondContact O-N 3.16Å; K283-I286 PolarHBondContact O-N 3.44Å; K283-H287 WeakPolarHBondContact O-CB 3.4Å; K283-H287 PolarHBondContact O-N 3.32Å
284F74.9Confident70.4Confident32 Ų3270.9 Ų70.914%0.1438%0.382CS..Hα-helixtrans-58.3-52.8172.6172.2-106.2000112.3Y269 E270 C271 F278 K280 K281 I286 H287 Q288Y269-F284 HydrophobicContact CG-CB 4.35Å; Y269-F284 WeakPolarHBondContact O-CD2 3.28Å; E270-F284 VanDerWaalsContact C-CE2 3.49Å; E270-F284 VanDerWaalsContact O-CE2 3.26Å; E270-F284 WeakPolarHBondContact O-CE2 3.35Å; C271-F284 HydrophobicContact CB-CE2 4.08Å; F278-F284 HydrophobicContact CB-CB 4.15Å; F278-F284 HydrophobicContact CD2-CB 4.2Å; F278-F284 HydrophobicContact CD2-CD2 4.09Å; F278-F284 HydrophobicContact CG-CB 4.29Å; K280-F284 PolarHBondContact O-N 2.96Å; K281-F284 WeakPolarHBondContact O-CB 3.42Å; K281-F284 PolarHBondContact O-N 2.82Å; F284-I286 VanDerWaalsContact C-N 3.31Å; F284-I286 PolarHBondContact O-N 3.48Å; F284-H287 CarbonylContact O-C 3.55Å; F284-H287 WeakPolarHBondContact O-CA 3.31Å; F284-H287 WeakPolarHBondContact O-CB 3.2Å; F284-H287 PolarHBondContact O-N 3.29Å; F284-Q288 PolarHBondContact O-N 3.14Å
285I73.3Confident70.8Confident59 Ų5974.7 Ų74.730%0.30339%0.394SS..Hα-helixtrans-59.7-40.4177.8-66.2-68.9000111.5K281 H287 Q288 R289K281-I285 HydrophobicContact CG-CG1 4.33Å; K281-I285 VanDerWaalsContact O-CG1 3.3Å; K281-I285 WeakPolarHBondContact O-CG1 3.48Å; K281-I285 PolarHBondContact O-N 2.97Å; I285-H287 PolarHBondContact O-N 3.34Å; I285-Q288 PolarHBondContact O-N 2.82Å; I285-R289 WeakPolarHBondContact O-CG 3.46Å; I285-R289 PolarHBondContact O-N 2.92Å
286I71.1Confident71.5Confident45 Ų4575.5 Ų75.523%0.23139%0.389CS..Hα-helixtrans-63.1-30.6174.6-75.2169.5000112.2S282 K283 F284 Q308S282-I286 WeakPolarHBondContact O-CB 3.36Å; S282-I286 WeakPolarHBondContact O-CD1 3Å; S282-I286 WeakPolarHBondContact O-CG1 3.34Å; S282-I286 PolarHBondContact O-N 3.37Å; K283-I286 PolarHBondContact O-N 3.44Å; F284-I286 VanDerWaalsContact C-N 3.31Å; F284-I286 PolarHBondContact O-N 3.48Å; I286-Q308 HydrophobicContact CD1-CG 4.2Å; I286-Q308 HydrophobicContact CG1-CG 4.27Å; I286-Q308 HydrophobicContact CG2-CG 3.79Å; I286-Q308 VanDerWaalsContact CG2-NE2 3.28Å
287H74.7Confident72Confident21 Ų2174.3 Ų74.310%0.09738%0.382CS..Hα-helixtrans-80.5-39.5175.4167.748.8000112.9C271 C274 F278 K283 F284 I285 R289 T290 H291C271-H287 WeakPolarHBondContact CB-NE2 3.28Å; C274-H287 VanDerWaalsContact SG-CE1 3.55Å; C274-H287 PolarHBondContact SG-NE2 3.29Å; C274-H287 VanDerWaalsContact SG-NE2 3.4Å; F278-H287 HydrophobicContact CE1-CB 4.21Å; F278-H287 HydrophobicContact CE2-CB 4.04Å; F278-H287 AromaticContact CE2-CD2 3.19Å; F278-H287 WeakPolarHBondContact CE2-CD2 3.41Å; F278-H287 AromaticContact CE2-CG 3.79Å; F278-H287 AromaticContact CE2-NE2 4Å; F278-H287 HydrophobicContact CZ-CB 3.61Å; F278-H287 AromaticContact CZ-CD2 3.38Å; F278-H287 WeakPolarHBondContact CZ-CD2 3.49Å; F278-H287 AromaticContact CZ-CG 3.5Å; K283-H287 WeakPolarHBondContact O-CB 3.4Å; K283-H287 PolarHBondContact O-N 3.32Å; F284-H287 CarbonylContact O-C 3.55Å; F284-H287 WeakPolarHBondContact O-CA 3.31Å; F284-H287 WeakPolarHBondContact O-CB 3.2Å; F284-H287 PolarHBondContact O-N 3.29Å; I285-H287 PolarHBondContact O-N 3.34Å; H287-R289 PolarHBondContact O-N 2.59Å; H287-T290 PolarHBondContact ND1-OG1 2.8Å; H287-T290 WeakPolarHBondContact O-CA 3.13Å; H287-T290 VanDerWaalsContact O-CB 3.3Å; H287-T290 WeakPolarHBondContact O-CB 3.38Å; H287-T290 PolarHBondContact O-N 3.29Å; H287-T290 PolarHBondContact O-OG1 2.8Å; H287-H291 AromaticContact CE1-CD2 3.97Å
288Q70.9Confident72.6Confident74 Ų7477.5 Ų77.535%0.34639%0.393SS..Hα-helixtrans-56.1-38.1175.5-167.7176.89.100111.4F284 I285 T290 H291 T292F284-Q288 PolarHBondContact O-N 3.14Å; I285-Q288 PolarHBondContact O-N 2.82Å; Q288-T290 PolarHBondContact O-N 2.98Å; Q288-H291 PolarHBondContact O-N 2.87Å; Q288-T292 HydrophobicContact CG-CG2 4.41Å; Q288-T292 PolarHBondContact O-N 3Å
289R78.1Confident72.9Confident52 Ų5275 Ų7520%0.19638%0.382CS..THydrogen-bonded Turntrans-59.3-14.1170.5-67.9-175.6175.9153.57.4115.6I285 H287 G293 E294 C307I285-R289 WeakPolarHBondContact O-CG 3.46Å; I285-R289 PolarHBondContact O-N 2.92Å; H287-R289 PolarHBondContact O-N 2.59Å; R289-G293 CarbonylContact O-C 3.16Å; R289-G293 PolarHBondContact O-N 2.8Å; R289-E294 HydrophobicContact CB-CB 4.02Å; R289-E294 HydrophobicContact CG-CB 3.7Å; R289-E294 IonicContact NE-OE2 3.22Å; R289-E294 PolarHBondContact NE-OE2 2.84Å; R289-E294 PolarHBondContact O-N 3.06Å; R289-C307 HydrophobicContact CB-CB 4.12Å; R289-C307 PolarHBondContact NH1-O 3.27Å
290T66.1Low73.5Confident85 Ų8579 Ų7952%0.52140%0.398SS..THydrogen-bonded Turntrans-82.3-19.7173.368.80000112.9H287 Q288H287-T290 PolarHBondContact ND1-OG1 2.8Å; H287-T290 WeakPolarHBondContact O-CA 3.13Å; H287-T290 VanDerWaalsContact O-CB 3.3Å; H287-T290 WeakPolarHBondContact O-CB 3.38Å; H287-T290 PolarHBondContact O-N 3.29Å; H287-T290 PolarHBondContact O-OG1 2.8Å; Q288-T290 PolarHBondContact O-N 2.98Å
291H68.4Low73.6Confident89 Ų8979.5 Ų79.541%0.41240%0.402SS..THydrogen-bonded Turntrans-93.9-50.6172.6-56.7-56.9000111.2C271 E273 C274 H287 Q288 G293C271-H291 PolarHBondContact SG-CD2 2.98Å; E273-H291 WeakPolarHBondContact OE2-CB 3.35Å; E273-H291 IonicContact OE2-CD2 3.21Å; E273-H291 PolarHBondContact OE2-CD2 3.14Å; E273-H291 IonicContact OE2-CG 3.39Å; C274-H291 VanDerWaalsContact CB-NE2 3.31Å; C274-H291 WeakPolarHBondContact CB-NE2 3.26Å; C274-H291 PolarHBondContact SG-NE2 2.64Å; H287-H291 AromaticContact CE1-CD2 3.97Å; Q288-H291 PolarHBondContact O-N 2.87Å; H291-G293 PolarHBondContact O-N 3.49Å; H291-G293 VanDerWaalsContact O-N 3.11Å
292T69.1Low73.8Confident73 Ų7375.8 Ų75.845%0.44839%0.392SS..SBendtrans-68.4-1017868.90000113.8Q288 E294Q288-T292 HydrophobicContact CG-CG2 4.41Å; Q288-T292 PolarHBondContact O-N 3Å; T292-E294 PolarHBondContact O-N 3.24Å; T292-E294 VanDerWaalsContact O-N 3.16Å
293G68.9Low73.9Confident37 Ų3774.3 Ų74.338%0.38139%0.39SS..  trans73.8-2.6-18000000115R289 H291 K295R289-G293 CarbonylContact O-C 3.16Å; R289-G293 PolarHBondContact O-N 2.8Å; H291-G293 PolarHBondContact O-N 3.49Å; H291-G293 VanDerWaalsContact O-N 3.11Å; G293-K295 WeakPolarHBondContact O-CD 3.44Å; G293-K295 WeakPolarHBondContact O-CG 3.34Å; G293-K295 PolarHBondContact O-N 2.88Å
294E68.8Low73.9Confident96 Ų9674 Ų7445%0.44939%0.388SS..  trans-50.4125.4-179.2-94.2-179.2-133.200113.6R289 T292R289-E294 HydrophobicContact CB-CB 4.02Å; R289-E294 HydrophobicContact CG-CB 3.7Å; R289-E294 IonicContact NE-OE2 3.22Å; R289-E294 PolarHBondContact NE-OE2 2.84Å; R289-E294 PolarHBondContact O-N 3.06Å; T292-E294 PolarHBondContact O-N 3.24Å; T292-E294 VanDerWaalsContact O-N 3.16Å
295K76.9Confident74Confident126 Ų12674.2 Ų74.255%0.54839%0.393SS..  trans-132.773-179-75.3153.5-174166.10111.6G293 Y297 S305 F306G293-K295 WeakPolarHBondContact O-CD 3.44Å; G293-K295 WeakPolarHBondContact O-CG 3.34Å; G293-K295 PolarHBondContact O-N 2.88Å; K295-Y297 PolarHBondContact O-N 3.05Å; K295-S305 WeakPolarHBondContact CD-O 3.19Å; K295-S305 WeakPolarHBondContact CG-O 3.21Å; K295-S305 WeakPolarHBondContact O-CB 3.39Å; K295-F306 CarbonylContact C-O 3.58Å; K295-F306 VanDerWaalsContact CA-O 3.3Å; K295-F306 WeakPolarHBondContact CA-O 3.37Å
296P79.2Confident74.4Confident70 Ų7073.6 Ų73.646%0.45539%0.389SS..  trans-69.8-2.1-170.8-21.135.4000116
297Y78.4Confident74.4Confident84 Ų8472.8 Ų72.833%0.32939%0.387SS..EExtended strand (participates in β ladder)trans-119.192.2-175.7-54.5-75.8000110.4K295 S305 F306 K309K295-Y297 PolarHBondContact O-N 3.05Å; Y297-S305 WeakPolarHBondContact O-CA 3.27Å; Y297-F306 WeakPolarHBondContact CD2-O 3.39Å; Y297-F306 PolarHBondContact N-O 2.88Å; Y297-F306 PolarHBondContact O-N 3.04Å; Y297-K309 HydrophobicContact CD1-CB 3.89Å; Y297-K309 HydrophobicContact CD1-CG 4.37Å; Y297-K309 VanDerWaalsContact CD2-N 3.31Å; Y297-K309 HydrophobicContact CE1-CB 3.87Å; Y297-K309 HydrophobicContact CG-CB 4.26Å
298E77.2Confident74.5Confident107 Ų10775.4 Ų75.450%0.540%0.399SS..EExtended strand (participates in β ladder)trans-84.3149.5-179.6-171.8161.1153.100113.6S305 L312E298-S305 WeakPolarHBondContact CG-OG 3.3Å; E298-S305 PolarHBondContact OE2-OG 3.23Å; E298-L312 VanDerWaalsContact O-CD2 3.28Å; E298-L312 WeakPolarHBondContact O-CD2 3.19Å
299C82.3Confident74.7Confident1 Ų178.7 Ų78.71%0.00741%0.412CS..EExtended strand (participates in β ladder)trans-96.9100.5172.3-167.90000111Q301 C302 G303 K304 F306 L312 H319C299-Q301 PolarHBondContact O-N 3.5Å; C299-C302 PolarHBondContact O-N 3.25Å; C299-G303 PolarHBondContact O-N 2.91Å; C299-K304 HydrophobicContact CB-CB 4.49Å; C299-K304 VanDerWaalsContact CB-O 3.25Å; C299-K304 WeakPolarHBondContact CB-O 3.25Å; C299-K304 PolarHBondContact N-O 2.97Å; C299-F306 HydrophobicContact CB-CE2 4.45Å; C299-L312 HydrophobicContact CB-CD1 3.5Å; C299-L312 VanDerWaalsContact CB-CD1 3.5Å; C299-H319 PolarHBondContact SG-NE2 3.28Å; C299-H319 VanDerWaalsContact SG-NE2 3.38Å
300N78.2Confident74.6Confident157 Ų15778.5 Ų78.584%0.8443%0.427SS*.THydrogen-bonded Turntrans-53.7-13.6-178.9-53.916.2000115.1
301Q73.3Confident74.9Confident129 Ų12977.3 Ų77.360%0.60342%0.419SS*.THydrogen-bonded Turntrans-94.2-11.8178.4-71.4175.4-29.200114C299 H319C299-Q301 PolarHBondContact O-N 3.5Å; Q301-H319 VanDerWaalsContact OE1-CB 3.24Å; Q301-H319 PolarHBondContact OE1-CD2 3.4Å
302C74.2Confident75.4Confident50 Ų5073.9 Ų73.934%0.33840%0.404SS..THydrogen-bonded Turntrans-156.57.6-174.971.10000116.3C299 K304 H315 H319C299-C302 PolarHBondContact O-N 3.25Å; C302-K304 PolarHBondContact O-N 3Å; C302-H315 PolarHBondContact SG-NE2 3.5Å; C302-H319 PolarHBondContact SG-NE2 2.85Å; C302-H319 VanDerWaalsContact SG-NE2 3.38Å
303G74.7Confident75.7Confident47 Ų4773.3 Ų73.349%0.48540%0.4SS..THydrogen-bonded Turntrans65.814.7178.700000115.2C299C299-G303 PolarHBondContact O-N 2.91Å
304K73Confident75.9Confident119 Ų11973.4 Ų73.452%0.51739%0.393SS..EExtended strand (participates in β ladder)trans-88.9119.3179.8-69.9177.9-176169.70110.4C299 C302 F306C299-K304 HydrophobicContact CB-CB 4.49Å; C299-K304 VanDerWaalsContact CB-O 3.25Å; C299-K304 WeakPolarHBondContact CB-O 3.25Å; C299-K304 PolarHBondContact N-O 2.97Å; C302-K304 PolarHBondContact O-N 3Å; K304-F306 HydrophobicContact CB-CE2 3.92Å; K304-F306 HydrophobicContact CB-CZ 4.16Å; K304-F306 WeakPolarHBondContact O-CD2 3.46Å; K304-F306 WeakPolarHBondContact O-CE2 3.22Å
305S78.3Confident76.2Confident37 Ų3770 Ų7026%0.25938%0.378SS..EExtended strand (participates in β ladder)trans-106.4143.5-176.2-37.20000112.3K295 Y297 E298K295-S305 WeakPolarHBondContact CD-O 3.19Å; K295-S305 WeakPolarHBondContact CG-O 3.21Å; K295-S305 WeakPolarHBondContact O-CB 3.39Å; Y297-S305 WeakPolarHBondContact O-CA 3.27Å; E298-S305 WeakPolarHBondContact CG-OG 3.3Å; E298-S305 PolarHBondContact OE2-OG 3.23Å
306F80.3Confident76.1Confident47 Ų4767.7 Ų67.721%0.20637%0.368CS..EExtended strand (participates in β ladder)trans-126.2150.3-172.3-60.8-92.6000111.5K295 Y297 C299 K304 Q308 L312 H315K295-F306 CarbonylContact C-O 3.58Å; K295-F306 VanDerWaalsContact CA-O 3.3Å; K295-F306 WeakPolarHBondContact CA-O 3.37Å; Y297-F306 WeakPolarHBondContact CD2-O 3.39Å; Y297-F306 PolarHBondContact N-O 2.88Å; Y297-F306 PolarHBondContact O-N 3.04Å; C299-F306 HydrophobicContact CB-CE2 4.45Å; K304-F306 HydrophobicContact CB-CE2 3.92Å; K304-F306 HydrophobicContact CB-CZ 4.16Å; K304-F306 WeakPolarHBondContact O-CD2 3.46Å; K304-F306 WeakPolarHBondContact O-CE2 3.22Å; F306-Q308 VanDerWaalsContact C-N 3.3Å; F306-Q308 PolarHBondContact O-N 3.19Å; F306-L312 HydrophobicContact CB-CB 4.33Å; F306-L312 HydrophobicContact CD2-CB 3.91Å; F306-L312 HydrophobicContact CD2-CD1 3.91Å; F306-L312 HydrophobicContact CE2-CD1 4.08Å; F306-L312 HydrophobicContact CG-CB 4.27Å; F306-H315 HydrophobicContact CE1-CB 4.1Å; F306-H315 HydrophobicContact CE2-CB 3.93Å; F306-H315 AromaticContact CE2-CD2 3.37Å; F306-H315 WeakPolarHBondContact CE2-CD2 3.42Å; F306-H315 AromaticContact CE2-CG 3.81Å; F306-H315 HydrophobicContact CZ-CB 3.51Å; F306-H315 AromaticContact CZ-CD2 3.38Å; F306-H315 WeakPolarHBondContact CZ-CD2 3.49Å; F306-H315 AromaticContact CZ-CG 3.39Å
307C71.7Confident76.1Confident28 Ų2866.9 Ų66.919%0.18936%0.357CS..SBendtrans-77.5-11.1177.559.60000114.2R289R289-C307 HydrophobicContact CB-CB 4.12Å; R289-C307 PolarHBondContact NH1-O 3.27Å
308Q77.4Confident75.7Confident75 Ų7566 Ų6635%0.3536%0.36SS..SBendtrans-138.9140.9-178.6-62.9174.552.300111.7I286 F306 G310 T311 L312I286-Q308 HydrophobicContact CD1-CG 4.2Å; I286-Q308 HydrophobicContact CG1-CG 4.27Å; I286-Q308 HydrophobicContact CG2-CG 3.79Å; I286-Q308 VanDerWaalsContact CG2-NE2 3.28Å; F306-Q308 VanDerWaalsContact C-N 3.3Å; F306-Q308 PolarHBondContact O-N 3.19Å; Q308-G310 VanDerWaalsContact C-N 3.31Å; Q308-G310 PolarHBondContact O-N 3.14Å; Q308-T311 PolarHBondContact O-N 3.15Å; Q308-T311 PolarHBondContact O-OG1 3.14Å; Q308-L312 PolarHBondContact O-N 2.81Å
309K74.9Confident75.5Confident144 Ų14464.4 Ų64.463%0.62635%0.352SS*.Hα-helixtrans-59.9-39176.6-171.4173.7179.7177.70112.6Y297 T311 L312 T313Y297-K309 HydrophobicContact CD1-CB 3.89Å; Y297-K309 HydrophobicContact CD1-CG 4.37Å; Y297-K309 VanDerWaalsContact CD2-N 3.31Å; Y297-K309 HydrophobicContact CE1-CB 3.87Å; Y297-K309 HydrophobicContact CG-CB 4.26Å; K309-T311 PolarHBondContact O-N 2.97Å; K309-L312 WeakPolarHBondContact O-CB 3.35Å; K309-L312 PolarHBondContact O-N 3.35Å; K309-T313 PolarHBondContact O-N 3.44Å; K309-T313 PolarHBondContact O-OG1 3.29Å; K309-T313 VanDerWaalsContact O-OG1 3.13Å
310G75.1Confident75Confident48 Ų4868 Ų6850%0.49537%0.374SS..Hα-helixtrans-64.8-33.8-179.100000114.3Q308 T313 V314Q308-G310 VanDerWaalsContact C-N 3.31Å; Q308-G310 PolarHBondContact O-N 3.14Å; G310-T313 PolarHBondContact O-N 3.01Å; G310-V314 WeakPolarHBondContact O-CG2 3.38Å; G310-V314 PolarHBondContact O-N 3.34Å; G310-V314 VanDerWaalsContact O-N 3.14Å
311T72.3Confident74.6Confident60 Ų6062.5 Ų62.537%0.36835%0.354SS..Hα-helixtrans-75.5-33175.548.10000111.9Q308 K309 H315Q308-T311 PolarHBondContact O-N 3.15Å; Q308-T311 PolarHBondContact O-OG1 3.14Å; K309-T311 PolarHBondContact O-N 2.97Å; T311-H315 WeakPolarHBondContact O-CB 3.39Å; T311-H315 PolarHBondContact O-N 3.29Å
312L79Confident74.4Confident16 Ų1661.2 Ų61.28%0.08435%0.349CS..Hα-helixtrans-60.3-47.9166.7171.562.7000111.5E298 C299 F306 Q308 K309 V314 H315 Q316E298-L312 VanDerWaalsContact O-CD2 3.28Å; E298-L312 WeakPolarHBondContact O-CD2 3.19Å; C299-L312 HydrophobicContact CB-CD1 3.5Å; C299-L312 VanDerWaalsContact CB-CD1 3.5Å; F306-L312 HydrophobicContact CB-CB 4.33Å; F306-L312 HydrophobicContact CD2-CB 3.91Å; F306-L312 HydrophobicContact CD2-CD1 3.91Å; F306-L312 HydrophobicContact CE2-CD1 4.08Å; F306-L312 HydrophobicContact CG-CB 4.27Å; Q308-L312 PolarHBondContact O-N 2.81Å; K309-L312 WeakPolarHBondContact O-CB 3.35Å; K309-L312 PolarHBondContact O-N 3.35Å; L312-V314 VanDerWaalsContact C-N 3.32Å; L312-V314 PolarHBondContact O-N 3.27Å; L312-H315 CarbonylContact O-C 3.58Å; L312-H315 WeakPolarHBondContact O-CA 3.44Å; L312-H315 WeakPolarHBondContact O-CB 3.43Å; L312-H315 PolarHBondContact O-N 3.15Å; L312-Q316 HydrophobicContact CD1-CG 4.06Å; L312-Q316 HydrophobicContact CG-CG 4.41Å; L312-Q316 WeakPolarHBondContact O-CG 3.48Å; L312-Q316 PolarHBondContact O-N 3.3Å
313T75.8Confident74.6Confident62 Ų6263 Ų6338%0.3835%0.351SS..Hα-helixtrans-59.7-39.6179.4-57.30000112.8K309 G310 Q316K309-T313 PolarHBondContact O-N 3.44Å; K309-T313 PolarHBondContact O-OG1 3.29Å; K309-T313 VanDerWaalsContact O-OG1 3.13Å; G310-T313 PolarHBondContact O-N 3.01Å; T313-Q316 PolarHBondContact O-N 2.95Å
314V72.4Confident74.8Confident39 Ų3964.1 Ų64.124%0.23635%0.349CS..Hα-helixtrans-74.2-27.4174.8179.40000112.1G310 L312 Q336G310-V314 WeakPolarHBondContact O-CG2 3.38Å; G310-V314 PolarHBondContact O-N 3.34Å; G310-V314 VanDerWaalsContact O-N 3.14Å; L312-V314 VanDerWaalsContact C-N 3.32Å; L312-V314 PolarHBondContact O-N 3.27Å; V314-Q336 HydrophobicContact CG1-CG 3.63Å
315H75.6Confident75.1Confident25 Ų2562 Ų6212%0.11634%0.338CS..Hα-helixtrans-69.9-39170.9175.845.5000112.6C302 F306 T311 L312 R317 T318 H319C302-H315 PolarHBondContact SG-NE2 3.5Å; F306-H315 HydrophobicContact CE1-CB 4.1Å; F306-H315 HydrophobicContact CE2-CB 3.93Å; F306-H315 AromaticContact CE2-CD2 3.37Å; F306-H315 WeakPolarHBondContact CE2-CD2 3.42Å; F306-H315 AromaticContact CE2-CG 3.81Å; F306-H315 HydrophobicContact CZ-CB 3.51Å; F306-H315 AromaticContact CZ-CD2 3.38Å; F306-H315 WeakPolarHBondContact CZ-CD2 3.49Å; F306-H315 AromaticContact CZ-CG 3.39Å; T311-H315 WeakPolarHBondContact O-CB 3.39Å; T311-H315 PolarHBondContact O-N 3.29Å; L312-H315 CarbonylContact O-C 3.58Å; L312-H315 WeakPolarHBondContact O-CA 3.44Å; L312-H315 WeakPolarHBondContact O-CB 3.43Å; L312-H315 PolarHBondContact O-N 3.15Å; H315-R317 PolarHBondContact O-N 2.92Å; H315-T318 PolarHBondContact CE1-OG1 3.41Å; H315-T318 PolarHBondContact ND1-OG1 3.06Å; H315-T318 WeakPolarHBondContact O-CB 3.19Å; H315-T318 PolarHBondContact O-N 3.21Å; H315-T318 PolarHBondContact O-OG1 3.15Å; H315-H319 AromaticContact CD2-NE2 3.93Å; H315-H319 AromaticContact CE1-CE1 3.67Å; H315-H319 AromaticContact CE1-NE2 3.48Å; H315-H319 PolarHBondContact CE1-NE2 3.05Å; H315-H319 AromaticContact NE2-CE1 3.67Å; H315-H319 AromaticContact NE2-NE2 3.13Å; H315-H319 PolarHBondContact NE2-NE2 3.32Å; H315-H319 VanDerWaalsContact NE2-NE2 3.13Å
316Q75Confident74.9Confident76 Ų7664.9 Ų64.936%0.35535%0.348SS..Hα-helixtrans-56.7-33.7179.1-75168.1-46.700112.3L312 T313 T318 H319 T320L312-Q316 HydrophobicContact CD1-CG 4.06Å; L312-Q316 HydrophobicContact CG-CG 4.41Å; L312-Q316 WeakPolarHBondContact O-CG 3.48Å; L312-Q316 PolarHBondContact O-N 3.3Å; T313-Q316 PolarHBondContact O-N 2.95Å; Q316-T318 PolarHBondContact O-N 3.49Å; Q316-T318 VanDerWaalsContact O-N 3.14Å; Q316-H319 PolarHBondContact O-N 2.96Å; Q316-T320 PolarHBondContact O-N 3.44Å
317R78.6Confident74.9Confident54 Ų5462.7 Ų62.720%0.20434%0.338CS..Hα-helixtrans-57.6-24171.4-64.1-178.4178.3164.30.5114.6H315 H319 G321 E322 Y335H315-R317 PolarHBondContact O-N 2.92Å; R317-H319 PolarHBondContact O-N 3.44Å; R317-G321 WeakPolarHBondContact O-CA 3.32Å; R317-G321 PolarHBondContact O-N 3.29Å; R317-E322 HydrophobicContact CB-CB 4.36Å; R317-E322 HydrophobicContact CG-CB 4.27Å; R317-E322 PolarHBondContact O-N 3.25Å; R317-Y335 HydrophobicContact CB-CD1 3.98Å; R317-Y335 PolarHBondContact NH1-O 2.91Å; R317-Y335 WeakPolarHBondContact O-CE1 3.38Å
318T69.9Low75.1Confident64 Ų6468.5 Ų68.539%0.39337%0.368SS..Hα-helixtrans-74.3-15.2175.867.30000113.4H315 Q316 Y335H315-T318 PolarHBondContact CE1-OG1 3.41Å; H315-T318 PolarHBondContact ND1-OG1 3.06Å; H315-T318 WeakPolarHBondContact O-CB 3.19Å; H315-T318 PolarHBondContact O-N 3.21Å; H315-T318 PolarHBondContact O-OG1 3.15Å; Q316-T318 PolarHBondContact O-N 3.49Å; Q316-T318 VanDerWaalsContact O-N 3.14Å; T318-Y335 HydrophobicContact CG2-CD1 4.47Å; T318-Y335 HydrophobicContact CG2-CE1 4.38Å
319H72.9Confident74.9Confident74 Ų7470.9 Ų70.934%0.34338%0.378SS..Hα-helixtrans-97.8-39172.7-51.7-54.3000112.1C299 Q301 C302 H315 Q316 R317 G321C299-H319 PolarHBondContact SG-NE2 3.28Å; C299-H319 VanDerWaalsContact SG-NE2 3.38Å; Q301-H319 VanDerWaalsContact OE1-CB 3.24Å; Q301-H319 PolarHBondContact OE1-CD2 3.4Å; C302-H319 PolarHBondContact SG-NE2 2.85Å; C302-H319 VanDerWaalsContact SG-NE2 3.38Å; H315-H319 AromaticContact CD2-NE2 3.93Å; H315-H319 AromaticContact CE1-CE1 3.67Å; H315-H319 AromaticContact CE1-NE2 3.48Å; H315-H319 PolarHBondContact CE1-NE2 3.05Å; H315-H319 AromaticContact NE2-CE1 3.67Å; H315-H319 AromaticContact NE2-NE2 3.13Å; H315-H319 PolarHBondContact NE2-NE2 3.32Å; H315-H319 VanDerWaalsContact NE2-NE2 3.13Å; Q316-H319 PolarHBondContact O-N 2.96Å; R317-H319 PolarHBondContact O-N 3.44Å; H319-G321 VanDerWaalsContact C-N 3.26Å; H319-G321 PolarHBondContact O-N 2.87Å
320T72.4Confident74.6Confident77 Ų7766.1 Ų66.147%0.47236%0.363SS..Hα-helixtrans-75.3-14.6175.266.30000113.3Q316 E322Q316-T320 PolarHBondContact O-N 3.44Å; T320-E322 WeakPolarHBondContact CB-OE1 3.2Å; T320-E322 PolarHBondContact O-N 3.47Å; T320-E322 VanDerWaalsContact OG1-CD 3.25Å; T320-E322 WeakPolarHBondContact OG1-CG 3.38Å; T320-E322 PolarHBondContact OG1-OE1 2.94Å
321G69.9Low74.5Confident41 Ų4166 Ų6642%0.42336%0.361SS..  trans78.2-6.5-178.300000114.5R317 H319 K323R317-G321 WeakPolarHBondContact O-CA 3.32Å; R317-G321 PolarHBondContact O-N 3.29Å; H319-G321 VanDerWaalsContact C-N 3.26Å; H319-G321 PolarHBondContact O-N 2.87Å; G321-K323 PolarHBondContact O-N 2.95Å
322E70.1Confident74.4Confident103 Ų10368.3 Ų68.348%0.48137%0.366SS..  trans-54.9123.7179.7-76.9166.4-133.600112.5R317 T320 Y335R317-E322 HydrophobicContact CB-CB 4.36Å; R317-E322 HydrophobicContact CG-CB 4.27Å; R317-E322 PolarHBondContact O-N 3.25Å; T320-E322 WeakPolarHBondContact CB-OE1 3.2Å; T320-E322 PolarHBondContact O-N 3.47Å; T320-E322 VanDerWaalsContact OG1-CD 3.25Å; T320-E322 WeakPolarHBondContact OG1-CG 3.38Å; T320-E322 PolarHBondContact OG1-OE1 2.94Å; E322-Y335 WeakPolarHBondContact O-CD1 3.4Å; E322-Y335 WeakPolarHBondContact O-CE1 3.44Å
323K77.4Confident74.1Confident87 Ų8770.5 Ų70.538%0.37838%0.378SS..  trans-128.975178.7-74160.5172.1-1780110.2G321 Y325 N333 F334 Y335G321-K323 PolarHBondContact O-N 2.95Å; K323-Y325 PolarHBondContact O-N 3.42Å; K323-N333 HydrophobicContact CB-CB 3.71Å; K323-N333 HydrophobicContact CD-CB 4.09Å; K323-N333 WeakPolarHBondContact CD-O 3.41Å; K323-N333 PolarHBondContact O-OD1 3.35Å; K323-F334 CarbonylContact C-O 3.11Å; K323-F334 VanDerWaalsContact CA-O 3.31Å; K323-F334 WeakPolarHBondContact CA-O 3.47Å; K323-Y335 HydrophobicContact CD-CE1 4.32Å; K323-Y335 VanDerWaalsContact CE-CZ 3.41Å; K323-Y335 VanDerWaalsContact CE-OH 3.23Å; K323-Y335 WeakPolarHBondContact CE-OH 3.48Å; K323-Y335 HydrophobicContact CG-CD1 3.71Å; K323-Y335 HydrophobicContact CG-CD2 4.49Å; K323-Y335 HydrophobicContact CG-CE1 3.49Å; K323-Y335 VanDerWaalsContact CG-CE1 3.49Å; K323-Y335 HydrophobicContact CG-CE2 4.33Å; K323-Y335 HydrophobicContact CG-CG 4.2Å
324P78.7Confident74.3Confident70 Ų7069.7 Ų69.746%0.45537%0.369SS..  trans-71.112.6-164.6-19.934.6000116.5
325Y78.7Confident74.4Confident75 Ų7571.3 Ų71.329%0.29437%0.372SS..EExtended strand (participates in β ladder)trans-131.794.4-175.2-54.5-73.5000109.4K323 F334 Q336 K337K323-Y325 PolarHBondContact O-N 3.42Å; Y325-F334 WeakPolarHBondContact CD2-O 3.32Å; Y325-F334 PolarHBondContact N-O 3.34Å; Y325-F334 PolarHBondContact O-N 2.97Å; Y325-Q336 VanDerWaalsContact CD2-CA 3.47Å; Y325-K337 HydrophobicContact CD1-CB 3.88Å; Y325-K337 HydrophobicContact CD1-CG 4.33Å; Y325-K337 VanDerWaalsContact CD2-N 3.34Å; Y325-K337 HydrophobicContact CE1-CB 3.83Å; Y325-K337 HydrophobicContact CE1-CG 4.46Å; Y325-K337 HydrophobicContact CG-CB 4.31Å
326E74.1Confident74.3Confident98 Ų9873.5 Ų73.546%0.45838%0.382SS..EExtended strand (participates in β ladder)trans-83.5147.1179.2-174.5151.8-136.500112.6N333 L340E326-N333 WeakPolarHBondContact CB-OD1 3.4Å; E326-N333 PolarHBondContact OE1-ND2 3.35Å; E326-L340 WeakPolarHBondContact O-CD1 3.48Å; E326-L340 VanDerWaalsContact O-CD2 3.22Å; E326-L340 WeakPolarHBondContact O-CD2 3.43Å
327C81.5Confident74.3Confident0 Ų076.5 Ų76.50%039%0.394CS..EExtended strand (participates in β ladder)trans-97.2100.7167.8-176.50000110.3E329 C330 G331 K332 F334 L340C327-E329 PolarHBondContact O-N 3.38Å; C327-C330 PolarHBondContact O-N 3.08Å; C327-G331 PolarHBondContact O-N 3.32Å; C327-K332 HydrophobicContact CB-CB 4.42Å; C327-K332 WeakPolarHBondContact CB-O 3.41Å; C327-K332 PolarHBondContact N-O 2.82Å; C327-F334 HydrophobicContact CB-CE2 4.28Å; C327-L340 HydrophobicContact CB-CD1 3.55Å
328N76.1Confident74.1Confident151 Ų15179.3 Ų79.381%0.80741%0.412SS*.THydrogen-bonded Turntrans-54.2-21.2-177.9-56.810.1000114.2
329E72.1Confident74.4Confident124 Ų12479.9 Ų79.958%0.57941%0.41SS*.THydrogen-bonded Turntrans-85.5-15.8-178.7-61.6172.5124.400113.4C327 H347C327-E329 PolarHBondContact O-N 3.38Å; E329-H347 WeakPolarHBondContact OE2-CB 3.2Å; E329-H347 IonicContact OE2-CD2 3.56Å; E329-H347 PolarHBondContact OE2-CD2 2.87Å; E329-H347 VanDerWaalsContact OE2-CD2 3.22Å; E329-H347 IonicContact OE2-CG 3.72Å
330C69.6Low74.7Confident45 Ų4577.2 Ų77.230%0.30440%0.399SS..THydrogen-bonded Turntrans-154.612-178.271.70000116.9C327 K332 H343C327-C330 PolarHBondContact O-N 3.08Å; C330-K332 PolarHBondContact O-N 3.32Å; C330-K332 VanDerWaalsContact O-N 3.12Å; C330-H343 PolarHBondContact SG-NE2 3.04Å
331G72.1Confident74.9Confident44 Ų4477 Ų7745%0.45439%0.394SS..THydrogen-bonded Turntrans65.811.3177.900000115.1C327 N333C327-G331 PolarHBondContact O-N 3.32Å; G331-N333 PolarHBondContact O-N 3.11Å; G331-N333 PolarHBondContact O-ND2 3.25Å
332K69.9Low75.1Confident109 Ų10978.3 Ų78.347%0.47439%0.389SS..EExtended strand (participates in β ladder)trans-81.1124-179.7-72.5177-167.7154.60110.3C327 C330 F334C327-K332 HydrophobicContact CB-CB 4.42Å; C327-K332 WeakPolarHBondContact CB-O 3.41Å; C327-K332 PolarHBondContact N-O 2.82Å; C330-K332 PolarHBondContact O-N 3.32Å; C330-K332 VanDerWaalsContact O-N 3.12Å; K332-F334 HydrophobicContact CB-CE2 3.73Å; K332-F334 HydrophobicContact CB-CZ 4.04Å; K332-F334 WeakPolarHBondContact O-CD2 3.34Å; K332-F334 WeakPolarHBondContact O-CE2 3.43Å
333N74.3Confident75.4Confident63 Ų6374.5 Ų74.534%0.33737%0.371SS..EExtended strand (participates in β ladder)trans-105.6135.6-172.9-83.2-90.4000111.3K323 E326 G331K323-N333 HydrophobicContact CB-CB 3.71Å; K323-N333 HydrophobicContact CD-CB 4.09Å; K323-N333 WeakPolarHBondContact CD-O 3.41Å; K323-N333 PolarHBondContact O-OD1 3.35Å; E326-N333 WeakPolarHBondContact CB-OD1 3.4Å; E326-N333 PolarHBondContact OE1-ND2 3.35Å; G331-N333 PolarHBondContact O-N 3.11Å; G331-N333 PolarHBondContact O-ND2 3.25Å
334F79.9Confident75.3Confident44 Ų4473.8 Ų73.819%0.19337%0.369CS..EExtended strand (participates in β ladder)trans-124.5149.5-171.9-63.4-91.9000113.5K323 Y325 C327 K332 Q336 H339 L340 H343K323-F334 CarbonylContact C-O 3.11Å; K323-F334 VanDerWaalsContact CA-O 3.31Å; K323-F334 WeakPolarHBondContact CA-O 3.47Å; Y325-F334 WeakPolarHBondContact CD2-O 3.32Å; Y325-F334 PolarHBondContact N-O 3.34Å; Y325-F334 PolarHBondContact O-N 2.97Å; C327-F334 HydrophobicContact CB-CE2 4.28Å; K332-F334 HydrophobicContact CB-CE2 3.73Å; K332-F334 HydrophobicContact CB-CZ 4.04Å; K332-F334 WeakPolarHBondContact O-CD2 3.34Å; K332-F334 WeakPolarHBondContact O-CE2 3.43Å; F334-Q336 VanDerWaalsContact C-N 3.34Å; F334-Q336 PolarHBondContact O-N 3.18Å; F334-H339 HydrophobicContact CB-CB 4.42Å; F334-H339 HydrophobicContact CD1-CB 3.87Å; F334-H339 HydrophobicContact CG-CB 4.44Å; F334-L340 HydrophobicContact CB-CB 4.4Å; F334-L340 HydrophobicContact CD2-CB 4.16Å; F334-L340 HydrophobicContact CD2-CD1 4.09Å; F334-L340 HydrophobicContact CE2-CD1 4.34Å; F334-L340 HydrophobicContact CG-CB 4.39Å; F334-H343 HydrophobicContact CE1-CB 4.09Å; F334-H343 HydrophobicContact CE2-CB 4.09Å; F334-H343 AromaticContact CE2-CD2 3.34Å; F334-H343 WeakPolarHBondContact CE2-CD2 3.36Å; F334-H343 AromaticContact CE2-CG 3.95Å; F334-H343 HydrophobicContact CZ-CB 3.59Å; F334-H343 AromaticContact CZ-CD2 3.23Å; F334-H343 WeakPolarHBondContact CZ-CD2 3.46Å; F334-H343 AromaticContact CZ-CG 3.46Å; F334-H343 VanDerWaalsContact CZ-CG 3.46Å
335Y73.5Confident75.3Confident74 Ų7473.4 Ų73.429%0.2936%0.359SS..SBendtrans-74.4-18.9178.2-58-73.8000114.5R317 T318 E322 K323R317-Y335 HydrophobicContact CB-CD1 3.98Å; R317-Y335 PolarHBondContact NH1-O 2.91Å; R317-Y335 WeakPolarHBondContact O-CE1 3.38Å; T318-Y335 HydrophobicContact CG2-CD1 4.47Å; T318-Y335 HydrophobicContact CG2-CE1 4.38Å; E322-Y335 WeakPolarHBondContact O-CD1 3.4Å; E322-Y335 WeakPolarHBondContact O-CE1 3.44Å; K323-Y335 HydrophobicContact CD-CE1 4.32Å; K323-Y335 VanDerWaalsContact CE-CZ 3.41Å; K323-Y335 VanDerWaalsContact CE-OH 3.23Å; K323-Y335 WeakPolarHBondContact CE-OH 3.48Å; K323-Y335 HydrophobicContact CG-CD1 3.71Å; K323-Y335 HydrophobicContact CG-CD2 4.49Å; K323-Y335 HydrophobicContact CG-CE1 3.49Å; K323-Y335 VanDerWaalsContact CG-CE1 3.49Å; K323-Y335 HydrophobicContact CG-CE2 4.33Å; K323-Y335 HydrophobicContact CG-CG 4.2Å
336Q74.3Confident74.9Confident70 Ų7073.7 Ų73.733%0.32737%0.369SS..SBendtrans-143.6141-175.6-62-179.311.500111.7V314 Y325 F334 L338 H339 L340V314-Q336 HydrophobicContact CG1-CG 3.63Å; Y325-Q336 VanDerWaalsContact CD2-CA 3.47Å; F334-Q336 VanDerWaalsContact C-N 3.34Å; F334-Q336 PolarHBondContact O-N 3.18Å; Q336-L338 VanDerWaalsContact C-N 3.27Å; Q336-L338 PolarHBondContact O-N 3.13Å; Q336-H339 PolarHBondContact O-N 3.32Å; Q336-H339 VanDerWaalsContact O-N 3.11Å; Q336-H339 PolarHBondContact OE1-CE1 2.97Å; Q336-L340 PolarHBondContact O-N 2.94Å
337K74.9Confident74.7Confident139 Ų13973.2 Ų73.260%0.60437%0.366SS*.Hα-helixtrans-57.1-35.1176.8-167.6175.5-179177.60113.4Y325 H339 L340 I341Y325-K337 HydrophobicContact CD1-CB 3.88Å; Y325-K337 HydrophobicContact CD1-CG 4.33Å; Y325-K337 VanDerWaalsContact CD2-N 3.34Å; Y325-K337 HydrophobicContact CE1-CB 3.83Å; Y325-K337 HydrophobicContact CE1-CG 4.46Å; Y325-K337 HydrophobicContact CG-CB 4.31Å; K337-H339 VanDerWaalsContact C-N 3.35Å; K337-H339 PolarHBondContact O-N 3.07Å; K337-L340 PolarHBondContact O-N 2.95Å; K337-I341 HydrophobicContact CG-CD1 4.04Å; K337-I341 WeakPolarHBondContact O-CG1 3.25Å; K337-I341 PolarHBondContact O-N 2.87Å
338L75Confident74.2Confident113 Ų11376.5 Ų76.559%0.59239%0.389SS*.Hα-helixtrans-63.3-38.4177.5-179.161.6000112.6Q336 I341 Q342Q336-L338 VanDerWaalsContact C-N 3.27Å; Q336-L338 PolarHBondContact O-N 3.13Å; L338-I341 PolarHBondContact O-N 3.29Å; L338-Q342 VanDerWaalsContact O-CB 3.29Å; L338-Q342 WeakPolarHBondContact O-CB 3.41Å; L338-Q342 PolarHBondContact O-N 3.23Å
339H75.9Confident73.9Confident76 Ų7671.2 Ų71.235%0.35237%0.37SS..Hα-helixtrans-72.2-33.4177.5-62139.5000112F334 Q336 K337 H343F334-H339 HydrophobicContact CB-CB 4.42Å; F334-H339 HydrophobicContact CD1-CB 3.87Å; F334-H339 HydrophobicContact CG-CB 4.44Å; Q336-H339 PolarHBondContact O-N 3.32Å; Q336-H339 VanDerWaalsContact O-N 3.11Å; Q336-H339 PolarHBondContact OE1-CE1 2.97Å; K337-H339 VanDerWaalsContact C-N 3.35Å; K337-H339 PolarHBondContact O-N 3.07Å; H339-H343 WeakPolarHBondContact O-CB 3.4Å; H339-H343 PolarHBondContact O-N 3.15Å
340L78.5Confident73.8Confident19 Ų1969.9 Ų69.910%0.09936%0.364CS..Hα-helixtrans-62.2-51.2169.9171.560.6000111.2E326 C327 F334 Q336 K337 Q342 H343 Q344E326-L340 WeakPolarHBondContact O-CD1 3.48Å; E326-L340 VanDerWaalsContact O-CD2 3.22Å; E326-L340 WeakPolarHBondContact O-CD2 3.43Å; C327-L340 HydrophobicContact CB-CD1 3.55Å; F334-L340 HydrophobicContact CB-CB 4.4Å; F334-L340 HydrophobicContact CD2-CB 4.16Å; F334-L340 HydrophobicContact CD2-CD1 4.09Å; F334-L340 HydrophobicContact CE2-CD1 4.34Å; F334-L340 HydrophobicContact CG-CB 4.39Å; Q336-L340 PolarHBondContact O-N 2.94Å; K337-L340 PolarHBondContact O-N 2.95Å; L340-Q342 VanDerWaalsContact C-N 3.31Å; L340-Q342 PolarHBondContact O-N 3.48Å; L340-H343 CarbonylContact O-C 3.54Å; L340-H343 WeakPolarHBondContact O-CA 3.49Å; L340-H343 WeakPolarHBondContact O-CB 3.37Å; L340-H343 PolarHBondContact O-N 3.19Å; L340-Q344 HydrophobicContact CD1-CG 4.09Å; L340-Q344 WeakPolarHBondContact O-CG 3.43Å; L340-Q344 PolarHBondContact O-N 2.89Å
341I76.6Confident74.2Confident73 Ų7373.9 Ų73.937%0.37438%0.376SS..Hα-helixtrans-58.9-43.2178.1-67.3164.1000111.1K337 L338 H343 Q344K337-I341 HydrophobicContact CG-CD1 4.04Å; K337-I341 WeakPolarHBondContact O-CG1 3.25Å; K337-I341 PolarHBondContact O-N 2.87Å; L338-I341 PolarHBondContact O-N 3.29Å; I341-H343 VanDerWaalsContact C-N 3.26Å; I341-H343 PolarHBondContact O-N 3.33Å; I341-Q344 PolarHBondContact O-N 3.02Å
342Q74.8Confident74.5Confident67 Ų6775.2 Ų75.231%0.31338%0.377SS..Hα-helixtrans-63.9-30.2175.4-175.8178.691.200112.7L338 L340 Q364L338-Q342 VanDerWaalsContact O-CB 3.29Å; L338-Q342 WeakPolarHBondContact O-CB 3.41Å; L338-Q342 PolarHBondContact O-N 3.23Å; L340-Q342 VanDerWaalsContact C-N 3.31Å; L340-Q342 PolarHBondContact O-N 3.48Å; Q342-Q364 VanDerWaalsContact CD-CD 3.44Å; Q342-Q364 HydrophobicContact CG-CG 4.15Å; Q342-Q364 VanDerWaalsContact OE1-NE2 3.11Å
343H75.9Confident74.8Confident24 Ų2473.8 Ų73.811%0.11137%0.369CS..Hα-helixtrans-78.1-38.1175.2177.238.4000113C330 F334 H339 L340 I341 R345 T346 H347C330-H343 PolarHBondContact SG-NE2 3.04Å; F334-H343 HydrophobicContact CE1-CB 4.09Å; F334-H343 HydrophobicContact CE2-CB 4.09Å; F334-H343 AromaticContact CE2-CD2 3.34Å; F334-H343 WeakPolarHBondContact CE2-CD2 3.36Å; F334-H343 AromaticContact CE2-CG 3.95Å; F334-H343 HydrophobicContact CZ-CB 3.59Å; F334-H343 AromaticContact CZ-CD2 3.23Å; F334-H343 WeakPolarHBondContact CZ-CD2 3.46Å; F334-H343 AromaticContact CZ-CG 3.46Å; F334-H343 VanDerWaalsContact CZ-CG 3.46Å; H339-H343 WeakPolarHBondContact O-CB 3.4Å; H339-H343 PolarHBondContact O-N 3.15Å; L340-H343 CarbonylContact O-C 3.54Å; L340-H343 WeakPolarHBondContact O-CA 3.49Å; L340-H343 WeakPolarHBondContact O-CB 3.37Å; L340-H343 PolarHBondContact O-N 3.19Å; I341-H343 VanDerWaalsContact C-N 3.26Å; I341-H343 PolarHBondContact O-N 3.33Å; H343-R345 PolarHBondContact O-N 3Å; H343-R345 VanDerWaalsContact O-N 3.16Å; H343-T346 PolarHBondContact CE1-OG1 3.26Å; H343-T346 VanDerWaalsContact CE1-OG1 3.25Å; H343-T346 PolarHBondContact ND1-OG1 3.1Å; H343-T346 WeakPolarHBondContact O-CA 3.2Å; H343-T346 WeakPolarHBondContact O-CB 3.33Å; H343-T346 PolarHBondContact O-N 3.09Å; H343-T346 PolarHBondContact O-OG1 3.46Å; H343-H347 AromaticContact CE1-NE2 3.82Å
344Q74.7Confident74.6Confident72 Ų7276.5 Ų76.534%0.33638%0.38SS..Hα-helixtrans-57.5-31.4178-72.8170.9-62.700112L340 I341 T346 H347 S348L340-Q344 HydrophobicContact CD1-CG 4.09Å; L340-Q344 WeakPolarHBondContact O-CG 3.43Å; L340-Q344 PolarHBondContact O-N 2.89Å; I341-Q344 PolarHBondContact O-N 3.02Å; Q344-T346 PolarHBondContact O-N 3.41Å; Q344-T346 VanDerWaalsContact O-N 3.07Å; Q344-H347 WeakPolarHBondContact O-CA 3.35Å; Q344-H347 WeakPolarHBondContact O-CB 3.47Å; Q344-H347 PolarHBondContact O-N 3.34Å; Q344-S348 PolarHBondContact O-N 2.89Å
345R79.5Confident74.2Confident61 Ų6174.4 Ų74.423%0.2337%0.37CS..THydrogen-bonded Turntrans-59.3-15.9169.6-64.1-172.2173.2158.54.3115.4H343 H347 G349 E350 C363H343-R345 PolarHBondContact O-N 3Å; H343-R345 VanDerWaalsContact O-N 3.16Å; R345-H347 VanDerWaalsContact C-N 3.35Å; R345-G349 PolarHBondContact O-N 3.03Å; R345-E350 HydrophobicContact CB-CB 4.07Å; R345-E350 HydrophobicContact CG-CB 3.86Å; R345-E350 IonicContact NE-OE2 2.79Å; R345-E350 PolarHBondContact NE-OE2 3.09Å; R345-E350 PolarHBondContact O-N 3.32Å; R345-C363 HydrophobicContact CB-CB 4.1Å; R345-C363 PolarHBondContact NH1-O 3.04Å
346T69Low74Confident82 Ų8275.6 Ų75.650%0.50339%0.39SS..THydrogen-bonded Turntrans-82.8-14.1172.369.50000113.1H343 Q344H343-T346 PolarHBondContact CE1-OG1 3.26Å; H343-T346 VanDerWaalsContact CE1-OG1 3.25Å; H343-T346 PolarHBondContact ND1-OG1 3.1Å; H343-T346 WeakPolarHBondContact O-CA 3.2Å; H343-T346 WeakPolarHBondContact O-CB 3.33Å; H343-T346 PolarHBondContact O-N 3.09Å; H343-T346 PolarHBondContact O-OG1 3.46Å; Q344-T346 PolarHBondContact O-N 3.41Å; Q344-T346 VanDerWaalsContact O-N 3.07Å
347H69.9Low72.9Confident88 Ų8880.5 Ų80.541%0.40741%0.406SS..THydrogen-bonded Turntrans-100.4-47.3174.4-56.3-49.3000111.2E329 H343 Q344 R345 G349E329-H347 WeakPolarHBondContact OE2-CB 3.2Å; E329-H347 IonicContact OE2-CD2 3.56Å; E329-H347 PolarHBondContact OE2-CD2 2.87Å; E329-H347 VanDerWaalsContact OE2-CD2 3.22Å; E329-H347 IonicContact OE2-CG 3.72Å; H343-H347 AromaticContact CE1-NE2 3.82Å; Q344-H347 WeakPolarHBondContact O-CA 3.35Å; Q344-H347 WeakPolarHBondContact O-CB 3.47Å; Q344-H347 PolarHBondContact O-N 3.34Å; R345-H347 VanDerWaalsContact C-N 3.35Å; H347-G349 PolarHBondContact O-N 3.05Å
348S72.2Confident72.2Confident68 Ų6876.3 Ų76.348%0.47639%0.394SS..SBendtrans-70.2-10.6175.569.40000114Q344 E350Q344-S348 PolarHBondContact O-N 2.89Å; S348-E350 PolarHBondContact O-N 3.18Å; S348-E350 WeakPolarHBondContact OG-CG 3.32Å; S348-E350 PolarHBondContact OG-OE1 3.49Å
349G69.8Low71.7Confident40 Ų4073.2 Ų73.241%0.41239%0.389SS..  trans73.5-1.9-17800000114.8R345 H347 K351R345-G349 PolarHBondContact O-N 3.03Å; H347-G349 PolarHBondContact O-N 3.05Å; G349-K351 WeakPolarHBondContact O-CD 3.44Å; G349-K351 WeakPolarHBondContact O-CG 3.33Å; G349-K351 PolarHBondContact O-N 3.22Å
350E69.4Low71.2Confident96 Ų9674.9 Ų74.945%0.44940%0.396SS..  trans-50.5122.9-178.4-88.9170.7-117.800113.4R345 S348 C363R345-E350 HydrophobicContact CB-CB 4.07Å; R345-E350 HydrophobicContact CG-CB 3.86Å; R345-E350 IonicContact NE-OE2 2.79Å; R345-E350 PolarHBondContact NE-OE2 3.09Å; R345-E350 PolarHBondContact O-N 3.32Å; S348-E350 PolarHBondContact O-N 3.18Å; S348-E350 WeakPolarHBondContact OG-CG 3.32Å; S348-E350 PolarHBondContact OG-OE1 3.49Å; E350-C363 WeakPolarHBondContact O-CB 3.46Å
351K77.9Confident71Confident129 Ų12975.7 Ų75.756%0.56140%0.403SS*.  trans-13171.9178.9-73.7154.3-179.6166.60111.2G349 Y353 S361 F362G349-K351 WeakPolarHBondContact O-CD 3.44Å; G349-K351 WeakPolarHBondContact O-CG 3.33Å; G349-K351 PolarHBondContact O-N 3.22Å; K351-Y353 PolarHBondContact O-N 2.91Å; K351-S361 WeakPolarHBondContact CD-O 3.39Å; K351-S361 WeakPolarHBondContact CG-O 3.45Å; K351-S361 WeakPolarHBondContact O-CB 3.46Å; K351-F362 CarbonylContact C-O 3.09Å; K351-F362 VanDerWaalsContact CA-O 3.27Å; K351-F362 WeakPolarHBondContact CA-O 3.45Å
352P77.8Confident71.2Confident72 Ų7274.6 Ų74.647%0.46840%0.395SS..  trans-69.6-0.3-171.3-19.834.4000115.7
353Y78.1Confident71.1Confident80 Ų8072.7 Ų72.731%0.31439%0.389SS..EExtended strand (participates in β ladder)trans-122.191.2-174.1-54-73.5000110.3K351 S361 F362 K365K351-Y353 PolarHBondContact O-N 2.91Å; Y353-S361 CarbonylContact O-C 3.57Å; Y353-S361 WeakPolarHBondContact O-CA 3.47Å; Y353-F362 WeakPolarHBondContact CD2-O 3.5Å; Y353-F362 PolarHBondContact N-O 3Å; Y353-F362 VanDerWaalsContact N-O 3.12Å; Y353-F362 PolarHBondContact O-N 3.13Å; Y353-K365 HydrophobicContact CD1-CB 3.84Å; Y353-K365 HydrophobicContact CD1-CG 4.29Å; Y353-K365 VanDerWaalsContact CD2-N 3.27Å; Y353-K365 HydrophobicContact CE1-CB 3.84Å; Y353-K365 HydrophobicContact CE1-CG 4.48Å; Y353-K365 HydrophobicContact CG-CB 4.2Å
354E68.9Low71.1Confident120 Ų12073.6 Ų73.656%0.56139%0.393SS*.EExtended strand (participates in β ladder)trans-86.2146.8-179.4-172.115915600113.7G359 S361 L368E354-G359 WeakPolarHBondContact OE1-CA 3.24Å; E354-S361 WeakPolarHBondContact CG-OG 3.34Å; E354-S361 PolarHBondContact OE2-OG 3.3Å; E354-L368 VanDerWaalsContact O-CD2 3.32Å; E354-L368 WeakPolarHBondContact O-CD2 3.36Å
355C72.3Confident71.1Confident0 Ų076.9 Ų76.90%041%0.407CS..EExtended strand (participates in β ladder)trans-96.3104.8173.8-167.70000111.3Y357 C358 G359 K360 L368 H375C355-Y357 PolarHBondContact O-N 3.21Å; C355-C358 PolarHBondContact O-N 3.4Å; C355-G359 PolarHBondContact O-N 3.12Å; C355-K360 HydrophobicContact CB-CB 4.46Å; C355-K360 VanDerWaalsContact CB-O 3.32Å; C355-K360 WeakPolarHBondContact CB-O 3.11Å; C355-K360 PolarHBondContact N-O 3.45Å; C355-L368 HydrophobicContact CB-CD1 3.5Å; C355-H375 VanDerWaalsContact SG-CD2 3.57Å; C355-H375 PolarHBondContact SG-NE2 3.26Å; C355-H375 VanDerWaalsContact SG-NE2 3.42Å
356S68.3Low70.8Confident99 Ų9978.3 Ų78.369%0.69242%0.422SS*.THydrogen-bonded Turntrans-46.5-33.5176.649.90000114.8
357Y52.2Low71.3Confident172 Ų17278 Ų7868%0.67542%0.415SS*.THydrogen-bonded Turntrans-77-17.4-178.7-63.5-74.1000115.1C355 H375C355-Y357 PolarHBondContact O-N 3.21Å; Y357-H375 HydrophobicContact CG-CB 4.5Å
358C60Low71.8Confident52 Ų5274.6 Ų74.635%0.35140%0.4SS..THydrogen-bonded Turntrans-15821-178.378.90000116.7C355 K360 H371 H375C355-C358 PolarHBondContact O-N 3.4Å; C358-K360 PolarHBondContact O-N 3.1Å; C358-K360 VanDerWaalsContact O-N 3.11Å; C358-H371 PolarHBondContact SG-NE2 3.29Å; C358-H371 VanDerWaalsContact SG-NE2 3.36Å; C358-H375 VanDerWaalsContact SG-CE1 3.52Å; C358-H375 PolarHBondContact SG-NE2 2.81Å
359G64.3Low72Confident48 Ų4874.1 Ų74.150%0.49539%0.394SS..THydrogen-bonded Turntrans60.923175.900000115.3E354 C355E354-G359 WeakPolarHBondContact OE1-CA 3.24Å; C355-G359 PolarHBondContact O-N 3.12Å
360K66.1Low72.3Confident111 Ų11176.1 Ų76.148%0.48339%0.393SS..EExtended strand (participates in β ladder)trans-97117.7-179.1-77.9-179.3-169.9160.80110.8C355 C358 F362C355-K360 HydrophobicContact CB-CB 4.46Å; C355-K360 VanDerWaalsContact CB-O 3.32Å; C355-K360 WeakPolarHBondContact CB-O 3.11Å; C355-K360 PolarHBondContact N-O 3.45Å; C358-K360 PolarHBondContact O-N 3.1Å; C358-K360 VanDerWaalsContact O-N 3.11Å; K360-F362 HydrophobicContact CB-CE2 3.91Å; K360-F362 HydrophobicContact CB-CZ 4.25Å; K360-F362 WeakPolarHBondContact O-CD2 3.25Å; K360-F362 WeakPolarHBondContact O-CE2 3.35Å
361S73.8Confident72.6Confident35 Ų3572.7 Ų72.725%0.24538%0.377CS..EExtended strand (participates in β ladder)trans-105.5140.3-174.9-35.10000111.9K351 Y353 E354K351-S361 WeakPolarHBondContact CD-O 3.39Å; K351-S361 WeakPolarHBondContact CG-O 3.45Å; K351-S361 WeakPolarHBondContact O-CB 3.46Å; Y353-S361 CarbonylContact O-C 3.57Å; Y353-S361 WeakPolarHBondContact O-CA 3.47Å; E354-S361 WeakPolarHBondContact CG-OG 3.34Å; E354-S361 PolarHBondContact OE2-OG 3.3Å
362F79.3Confident72.4Confident50 Ų5069.4 Ų69.422%0.21936%0.363CS..EExtended strand (participates in β ladder)trans-123.3150.5-173.4-61.6-94.9000111.3K351 Y353 K360 Q364 H367 L368 H371K351-F362 CarbonylContact C-O 3.09Å; K351-F362 VanDerWaalsContact CA-O 3.27Å; K351-F362 WeakPolarHBondContact CA-O 3.45Å; Y353-F362 WeakPolarHBondContact CD2-O 3.5Å; Y353-F362 PolarHBondContact N-O 3Å; Y353-F362 VanDerWaalsContact N-O 3.12Å; Y353-F362 PolarHBondContact O-N 3.13Å; K360-F362 HydrophobicContact CB-CE2 3.91Å; K360-F362 HydrophobicContact CB-CZ 4.25Å; K360-F362 WeakPolarHBondContact O-CD2 3.25Å; K360-F362 WeakPolarHBondContact O-CE2 3.35Å; F362-Q364 VanDerWaalsContact C-N 3.28Å; F362-Q364 PolarHBondContact O-N 2.81Å; F362-H367 HydrophobicContact CB-CB 4.21Å; F362-H367 HydrophobicContact CD1-CB 3.77Å; F362-H367 HydrophobicContact CG-CB 4.23Å; F362-L368 HydrophobicContact CB-CB 4.49Å; F362-L368 HydrophobicContact CD2-CB 4.1Å; F362-L368 HydrophobicContact CD2-CD1 4.11Å; F362-L368 HydrophobicContact CE2-CD1 4.32Å; F362-L368 HydrophobicContact CG-CB 4.47Å; F362-H371 HydrophobicContact CE1-CB 4.18Å; F362-H371 HydrophobicContact CE2-CB 3.93Å; F362-H371 AromaticContact CE2-CD2 3.34Å; F362-H371 WeakPolarHBondContact CE2-CD2 3.31Å; F362-H371 AromaticContact CE2-CG 3.83Å; F362-H371 HydrophobicContact CZ-CB 3.54Å; F362-H371 AromaticContact CZ-CD2 3.39Å; F362-H371 WeakPolarHBondContact CZ-CD2 3.18Å; F362-H371 AromaticContact CZ-CG 3.45Å; F362-H371 VanDerWaalsContact CZ-CG 3.45Å
363C74.6Confident72.4Confident28 Ų2868.8 Ų68.819%0.18935%0.351CS..SBendtrans-77.8-8.2176.257.60000114.3R345 E350R345-C363 HydrophobicContact CB-CB 4.1Å; R345-C363 PolarHBondContact NH1-O 3.04Å; E350-C363 WeakPolarHBondContact O-CB 3.46Å
364Q74.8Confident72Confident42 Ų4269.3 Ų69.320%0.19636%0.363CS..SBendtrans-141.2137-179.6-50.2-176.523.400112.1Q342 F362 T366 H367 L368Q342-Q364 VanDerWaalsContact CD-CD 3.44Å; Q342-Q364 HydrophobicContact CG-CG 4.15Å; Q342-Q364 VanDerWaalsContact OE1-NE2 3.11Å; F362-Q364 VanDerWaalsContact C-N 3.28Å; F362-Q364 PolarHBondContact O-N 2.81Å; Q364-T366 VanDerWaalsContact C-N 3.28Å; Q364-T366 WeakPolarHBondContact CB-OG1 3.41Å; Q364-T366 PolarHBondContact O-N 2.88Å; Q364-T366 PolarHBondContact OE1-OG1 2.9Å; Q364-H367 VanDerWaalsContact CD-CE1 3.43Å; Q364-H367 PolarHBondContact NE2-CE1 3.44Å; Q364-H367 PolarHBondContact O-N 3.16Å; Q364-H367 VanDerWaalsContact O-N 3.12Å; Q364-L368 PolarHBondContact O-N 2.95Å
365K74Confident71.8Confident142 Ų14267.2 Ų67.262%0.61735%0.353SS*.Hα-helixtrans-59-36.6176.7-169.2174.9-178.5176.10112.6Y353 H367 L368 T369Y353-K365 HydrophobicContact CD1-CB 3.84Å; Y353-K365 HydrophobicContact CD1-CG 4.29Å; Y353-K365 VanDerWaalsContact CD2-N 3.27Å; Y353-K365 HydrophobicContact CE1-CB 3.84Å; Y353-K365 HydrophobicContact CE1-CG 4.48Å; Y353-K365 HydrophobicContact CG-CB 4.2Å; K365-H367 VanDerWaalsContact C-N 3.31Å; K365-H367 PolarHBondContact O-N 3.19Å; K365-L368 WeakPolarHBondContact O-CB 3.25Å; K365-L368 PolarHBondContact O-N 3.43Å; K365-T369 PolarHBondContact O-N 3.04Å; K365-T369 PolarHBondContact O-OG1 3.18Å
366T74.9Confident71.7Confident91 Ų9170.6 Ų70.656%0.55838%0.377SS*.Hα-helixtrans-56.3-40.4174.443.10000113.1Q364 Q370Q364-T366 VanDerWaalsContact C-N 3.28Å; Q364-T366 WeakPolarHBondContact CB-OG1 3.41Å; Q364-T366 PolarHBondContact O-N 2.88Å; Q364-T366 PolarHBondContact OE1-OG1 2.9Å; T366-Q370 WeakPolarHBondContact O-CB 3.37Å; T366-Q370 PolarHBondContact O-N 2.63Å
367H78.9Confident71.8Confident75 Ų7568.2 Ų68.235%0.34737%0.368SS..Hα-helixtrans-74-36.6177-63.1154.4000111.9F362 Q364 K365 Q370 H371F362-H367 HydrophobicContact CB-CB 4.21Å; F362-H367 HydrophobicContact CD1-CB 3.77Å; F362-H367 HydrophobicContact CG-CB 4.23Å; Q364-H367 VanDerWaalsContact CD-CE1 3.43Å; Q364-H367 PolarHBondContact NE2-CE1 3.44Å; Q364-H367 PolarHBondContact O-N 3.16Å; Q364-H367 VanDerWaalsContact O-N 3.12Å; K365-H367 VanDerWaalsContact C-N 3.31Å; K365-H367 PolarHBondContact O-N 3.19Å; H367-Q370 PolarHBondContact O-N 3.43Å; H367-H371 WeakPolarHBondContact O-CB 3.25Å; H367-H371 PolarHBondContact O-N 2.9Å
368L79.9Confident72.7Confident17 Ų1764.3 Ų64.39%0.08936%0.356CS..Hα-helixtrans-60.7-51.3171.2172.461.1000111.3E354 C355 F362 Q364 K365 Q370 H371 Q372E354-L368 VanDerWaalsContact O-CD2 3.32Å; E354-L368 WeakPolarHBondContact O-CD2 3.36Å; C355-L368 HydrophobicContact CB-CD1 3.5Å; F362-L368 HydrophobicContact CB-CB 4.49Å; F362-L368 HydrophobicContact CD2-CB 4.1Å; F362-L368 HydrophobicContact CD2-CD1 4.11Å; F362-L368 HydrophobicContact CE2-CD1 4.32Å; F362-L368 HydrophobicContact CG-CB 4.47Å; Q364-L368 PolarHBondContact O-N 2.95Å; K365-L368 WeakPolarHBondContact O-CB 3.25Å; K365-L368 PolarHBondContact O-N 3.43Å; L368-Q370 VanDerWaalsContact C-N 3.31Å; L368-Q370 PolarHBondContact O-N 2.67Å; L368-H371 CarbonylContact O-C 3.09Å; L368-H371 WeakPolarHBondContact O-CA 3.46Å; L368-H371 WeakPolarHBondContact O-CB 3.5Å; L368-H371 PolarHBondContact O-N 2.96Å; L368-Q372 HydrophobicContact CD1-CG 4.07Å; L368-Q372 HydrophobicContact CG-CG 4.43Å; L368-Q372 WeakPolarHBondContact O-CG 3.37Å; L368-Q372 PolarHBondContact O-N 3.05Å
369T76.4Confident73.7Confident58 Ų5868.1 Ų68.136%0.35636%0.363SS..Hα-helixtrans-61.9-38178.6-54.70000112.1K365 H371 Q372K365-T369 PolarHBondContact O-N 3.04Å; K365-T369 PolarHBondContact O-OG1 3.18Å; T369-H371 VanDerWaalsContact C-N 3.3Å; T369-H371 PolarHBondContact O-N 3.37Å; T369-Q372 PolarHBondContact O-N 3.31Å
370Q76.6Confident74.5Confident81 Ų8169.2 Ų69.238%0.37936%0.362SS..Hα-helixtrans-64.5-33.6172.2-176.4178104.500112.6T366 H367 L368 Q392T366-Q370 WeakPolarHBondContact O-CB 3.37Å; T366-Q370 PolarHBondContact O-N 2.63Å; H367-Q370 PolarHBondContact O-N 3.43Å; L368-Q370 VanDerWaalsContact C-N 3.31Å; L368-Q370 PolarHBondContact O-N 2.67Å; Q370-Q392 HydrophobicContact CG-CG 4.3Å
371H75.6Confident75.3Confident25 Ų2567.6 Ų67.612%0.11635%0.353CS..Hα-helixtrans-76.1-36176.117544.6000112.9C358 F362 H367 L368 T369 R373 T374 H375C358-H371 PolarHBondContact SG-NE2 3.29Å; C358-H371 VanDerWaalsContact SG-NE2 3.36Å; F362-H371 HydrophobicContact CE1-CB 4.18Å; F362-H371 HydrophobicContact CE2-CB 3.93Å; F362-H371 AromaticContact CE2-CD2 3.34Å; F362-H371 WeakPolarHBondContact CE2-CD2 3.31Å; F362-H371 AromaticContact CE2-CG 3.83Å; F362-H371 HydrophobicContact CZ-CB 3.54Å; F362-H371 AromaticContact CZ-CD2 3.39Å; F362-H371 WeakPolarHBondContact CZ-CD2 3.18Å; F362-H371 AromaticContact CZ-CG 3.45Å; F362-H371 VanDerWaalsContact CZ-CG 3.45Å; H367-H371 WeakPolarHBondContact O-CB 3.25Å; H367-H371 PolarHBondContact O-N 2.9Å; L368-H371 CarbonylContact O-C 3.09Å; L368-H371 WeakPolarHBondContact O-CA 3.46Å; L368-H371 WeakPolarHBondContact O-CB 3.5Å; L368-H371 PolarHBondContact O-N 2.96Å; T369-H371 VanDerWaalsContact C-N 3.3Å; T369-H371 PolarHBondContact O-N 3.37Å; H371-R373 PolarHBondContact O-N 2.72Å; H371-T374 PolarHBondContact CE1-OG1 3.49Å; H371-T374 PolarHBondContact ND1-OG1 3.44Å; H371-T374 WeakPolarHBondContact O-CA 3.25Å; H371-T374 WeakPolarHBondContact O-CB 3.46Å; H371-T374 PolarHBondContact O-N 2.71Å; H371-T374 PolarHBondContact O-OG1 3.42Å; H371-H375 AromaticContact CD2-NE2 3.94Å; H371-H375 AromaticContact CE1-CE1 3.71Å; H371-H375 AromaticContact CE1-NE2 3.31Å; H371-H375 PolarHBondContact CE1-NE2 3.4Å; H371-H375 VanDerWaalsContact CE1-NE2 3.31Å; H371-H375 AromaticContact NE2-CE1 3.82Å; H371-H375 AromaticContact NE2-NE2 3.11Å; H371-H375 PolarHBondContact NE2-NE2 3.32Å; H371-H375 VanDerWaalsContact NE2-NE2 3.11Å
372Q73.1Confident75.7Confident60 Ų6069.1 Ų69.128%0.2836%0.36SS..Hα-helixtrans-57.6-35.2177.8-74.8168.7-58.700111.8L368 T369 T374 H375 S376L368-Q372 HydrophobicContact CD1-CG 4.07Å; L368-Q372 HydrophobicContact CG-CG 4.43Å; L368-Q372 WeakPolarHBondContact O-CG 3.37Å; L368-Q372 PolarHBondContact O-N 3.05Å; T369-Q372 PolarHBondContact O-N 3.31Å; Q372-T374 PolarHBondContact O-N 3.28Å; Q372-T374 VanDerWaalsContact O-N 3.07Å; Q372-H375 WeakPolarHBondContact O-CB 3.41Å; Q372-H375 PolarHBondContact O-N 3.15Å; Q372-S376 PolarHBondContact O-N 3.32Å; Q372-S376 VanDerWaalsContact O-N 3.08Å; Q372-S376 PolarHBondContact O-OG 2.98Å
373R79.2Confident75.8Confident58 Ų5866.7 Ų66.722%0.21935%0.35CS..THydrogen-bonded Turntrans-59.7-15.5170.5-61.6-170.3177.4147.86.2115.5H371 H375 S376 G377 E378 S391H371-R373 PolarHBondContact O-N 2.72Å; R373-H375 VanDerWaalsContact C-N 3.35Å; R373-S376 WeakPolarHBondContact CA-OG 3.41Å; R373-G377 PolarHBondContact O-N 3.16Å; R373-E378 HydrophobicContact CB-CB 4.12Å; R373-E378 HydrophobicContact CG-CB 3.89Å; R373-E378 IonicContact NE-OE2 3.66Å; R373-E378 PolarHBondContact NE-OE2 3.18Å; R373-S391 PolarHBondContact NH1-O 3.42Å
374T69.6Low76Confident91 Ų9173.5 Ų73.556%0.55838%0.378SS*.THydrogen-bonded Turntrans-84.5-11.4173.269.30000113.2H371 Q372H371-T374 PolarHBondContact CE1-OG1 3.49Å; H371-T374 PolarHBondContact ND1-OG1 3.44Å; H371-T374 WeakPolarHBondContact O-CA 3.25Å; H371-T374 WeakPolarHBondContact O-CB 3.46Å; H371-T374 PolarHBondContact O-N 2.71Å; H371-T374 PolarHBondContact O-OG1 3.42Å; Q372-T374 PolarHBondContact O-N 3.28Å; Q372-T374 VanDerWaalsContact O-N 3.07Å
375H64Low76.1Confident76 Ų7676 Ų7635%0.35239%0.394SS..THydrogen-bonded Turntrans-99.7-49.2171.6-56.2-58.1000111.4C355 Y357 C358 H371 Q372 R373 G377C355-H375 VanDerWaalsContact SG-CD2 3.57Å; C355-H375 PolarHBondContact SG-NE2 3.26Å; C355-H375 VanDerWaalsContact SG-NE2 3.42Å; Y357-H375 HydrophobicContact CG-CB 4.5Å; C358-H375 VanDerWaalsContact SG-CE1 3.52Å; C358-H375 PolarHBondContact SG-NE2 2.81Å; H371-H375 AromaticContact CD2-NE2 3.94Å; H371-H375 AromaticContact CE1-CE1 3.71Å; H371-H375 AromaticContact CE1-NE2 3.31Å; H371-H375 PolarHBondContact CE1-NE2 3.4Å; H371-H375 VanDerWaalsContact CE1-NE2 3.31Å; H371-H375 AromaticContact NE2-CE1 3.82Å; H371-H375 AromaticContact NE2-NE2 3.11Å; H371-H375 PolarHBondContact NE2-NE2 3.32Å; H371-H375 VanDerWaalsContact NE2-NE2 3.11Å; Q372-H375 WeakPolarHBondContact O-CB 3.41Å; Q372-H375 PolarHBondContact O-N 3.15Å; R373-H375 VanDerWaalsContact C-N 3.35Å; H375-G377 PolarHBondContact O-N 3.43Å
376S70.9Confident76.2Confident71 Ų7171.8 Ų71.850%0.49738%0.381SS..SBendtrans-70.7-15.6177.560.50000113.9Q372 R373 E378Q372-S376 PolarHBondContact O-N 3.32Å; Q372-S376 VanDerWaalsContact O-N 3.08Å; Q372-S376 PolarHBondContact O-OG 2.98Å; R373-S376 WeakPolarHBondContact CA-OG 3.41Å; S376-E378 WeakPolarHBondContact CB-OE1 3.47Å; S376-E378 PolarHBondContact O-N 3.03Å; S376-E378 WeakPolarHBondContact OG-CG 3.27Å; S376-E378 PolarHBondContact OG-OE1 3.47Å
377G69.5Low76.2Confident49 Ų4969.9 Ų69.951%0.50538%0.379SS..  trans74.52.4-177.700000114.7R373 H375 R379R373-G377 PolarHBondContact O-N 3.16Å; H375-G377 PolarHBondContact O-N 3.43Å; G377-R379 WeakPolarHBondContact O-CG 3.42Å; G377-R379 PolarHBondContact O-N 2.8Å
378E71.9Confident75.9Confident91 Ų9172.1 Ų72.143%0.42539%0.388SS..  trans-50.9126.6178-80.8164.7-109.800113.1R373 S376 S391R373-E378 HydrophobicContact CB-CB 4.12Å; R373-E378 HydrophobicContact CG-CB 3.89Å; R373-E378 IonicContact NE-OE2 3.66Å; R373-E378 PolarHBondContact NE-OE2 3.18Å; S376-E378 WeakPolarHBondContact CB-OE1 3.47Å; S376-E378 PolarHBondContact O-N 3.03Å; S376-E378 WeakPolarHBondContact OG-CG 3.27Å; S376-E378 PolarHBondContact OG-OE1 3.47Å; E378-S391 WeakPolarHBondContact O-CB 3.41Å
379R79.6Confident75.8Confident131 Ų13173.8 Ų73.849%0.49440%0.399SS..  trans-133.368.1177.8-67.4164.881.9106.56.3111G377 Y381 T389 F390G377-R379 WeakPolarHBondContact O-CG 3.42Å; G377-R379 PolarHBondContact O-N 2.8Å; R379-Y381 PolarHBondContact O-N 3.04Å; R379-T389 WeakPolarHBondContact CB-OG1 3.34Å; R379-T389 WeakPolarHBondContact CD-OG1 3.36Å; R379-T389 VanDerWaalsContact CZ-O 3.24Å; R379-T389 PolarHBondContact NE-O 2.97Å; R379-T389 PolarHBondContact NE-OG1 3.39Å; R379-T389 PolarHBondContact NH2-O 2.81Å; R379-F390 CarbonylContact C-O 3.6Å; R379-F390 VanDerWaalsContact CA-O 3.28Å; R379-F390 WeakPolarHBondContact CA-O 3.33Å
380P81.3Confident75.9Confident72 Ų7272.8 Ų72.847%0.46839%0.39SS..  trans-67-10.3-167.4-2134.8000115.5
381Y83.6Confident75.9Confident76 Ų7670.5 Ų70.530%0.29838%0.383SS..EExtended strand (participates in β ladder)trans-102.594.1-176.3-55.6-73.9000109.8R379 T389 F390 K393R379-Y381 PolarHBondContact O-N 3.04Å; Y381-T389 CarbonylContact O-C 3.25Å; Y381-F390 WeakPolarHBondContact CB-O 3.49Å; Y381-F390 WeakPolarHBondContact CD2-O 3.19Å; Y381-F390 PolarHBondContact N-O 2.97Å; Y381-F390 PolarHBondContact O-N 3.14Å; Y381-K393 HydrophobicContact CD1-CB 3.84Å; Y381-K393 HydrophobicContact CD1-CG 4.2Å; Y381-K393 VanDerWaalsContact CD2-N 3.31Å; Y381-K393 HydrophobicContact CE1-CB 3.74Å; Y381-K393 HydrophobicContact CE1-CD 4.41Å; Y381-K393 HydrophobicContact CE1-CG 4.3Å; Y381-K393 HydrophobicContact CE2-CB 4.44Å; Y381-K393 HydrophobicContact CG-CB 4.25Å
382V81.1Confident76.1Confident67 Ų6772.4 Ų72.441%0.40639%0.392SS..EExtended strand (participates in β ladder)trans-82.9140.1179.2-168.40000110.8T389 L396V382-T389 HydrophobicContact CG1-CG2 4.39Å; V382-T389 HydrophobicContact CG2-CG2 4.17Å; V382-L396 WeakPolarHBondContact O-CD2 3.47Å
383C82.6Confident76.2Confident0 Ų075.9 Ų75.90%041%0.406CS..  trans-92.1109.9168.7-177.10000109.8D385 C386 G387 K388 F390 L396 H399 H403C383-D385 PolarHBondContact O-N 3.13Å; C383-D385 PolarHBondContact SG-OD2 2.82Å; C383-D385 VanDerWaalsContact SG-OD2 3.37Å; C383-C386 PolarHBondContact O-N 2.92Å; C383-G387 VanDerWaalsContact O-CA 3.28Å; C383-G387 WeakPolarHBondContact O-CA 3.48Å; C383-G387 PolarHBondContact O-N 3.02Å; C383-K388 HydrophobicContact CB-CB 4.46Å; C383-K388 WeakPolarHBondContact CB-O 3.45Å; C383-K388 PolarHBondContact N-O 3.27Å; C383-F390 HydrophobicContact CB-CE2 4.27Å; C383-L396 HydrophobicContact CB-CD1 3.53Å; C383-H399 PolarHBondContact SG-CD2 3.06Å; C383-H399 PolarHBondContact SG-NE2 2.87Å; C383-H399 VanDerWaalsContact SG-NE2 3.43Å; C383-H403 VanDerWaalsContact SG-CD2 3.54Å; C383-H403 PolarHBondContact SG-NE2 3.41Å; C383-H403 VanDerWaalsContact SG-NE2 3.38Å
384H78.8Confident76Confident170 Ų17076.1 Ų76.179%0.78742%0.416SS*.THydrogen-bonded Turntrans-60.7-34.6-179.6-60.8-80.3000112.4C386H384-C386 VanDerWaalsContact C-N 3.29Å; H384-C386 PolarHBondContact O-N 2.87Å
385D76.3Confident76.4Confident96 Ų9673.2 Ų73.251%0.51340%0.402SS..THydrogen-bonded Turntrans-67.8-22.2-175.3-37.5-63.4000114.1C383 H403C383-D385 PolarHBondContact O-N 3.13Å; C383-D385 PolarHBondContact SG-OD2 2.82Å; C383-D385 VanDerWaalsContact SG-OD2 3.37Å; D385-H403 HydrophobicContact CB-CB 4.07Å; D385-H403 VanDerWaalsContact CB-CD2 3.42Å; D385-H403 WeakPolarHBondContact CB-CD2 3.42Å; D385-H403 IonicContact OD2-CD2 3.95Å; D385-H403 PolarHBondContact OD2-CD2 3.43Å; D385-H403 VanDerWaalsContact OD2-CD2 3.27Å; D385-H403 IonicContact OD2-CG 2.88Å
386C75.9Confident77.1Confident52 Ų5270.3 Ų70.335%0.35139%0.389SS..THydrogen-bonded Turntrans-154.522179.282.80000115.6C383 H384 K388 H399 H403C383-C386 PolarHBondContact O-N 2.92Å; H384-C386 VanDerWaalsContact C-N 3.29Å; H384-C386 PolarHBondContact O-N 2.87Å; C386-K388 PolarHBondContact O-N 3.21Å; C386-K388 VanDerWaalsContact SG-CD 3.56Å; C386-H399 PolarHBondContact SG-NE2 3.26Å; C386-H403 PolarHBondContact SG-CE1 2.89Å; C386-H403 PolarHBondContact SG-NE2 2.76Å; C386-H403 VanDerWaalsContact SG-NE2 3.39Å
387G75.9Confident77.5Confident51 Ų5170.5 Ų70.553%0.52638%0.384SS..  trans64.40.7177.800000117C383 T389C383-G387 VanDerWaalsContact O-CA 3.28Å; C383-G387 WeakPolarHBondContact O-CA 3.48Å; C383-G387 PolarHBondContact O-N 3.02Å; G387-T389 PolarHBondContact O-N 3.07Å
388K71.6Confident77.7Confident122 Ų12269.3 Ų69.353%0.5337%0.366SS..  trans-74.4127.3-174.1-75.6175.5-170.4157.90111.2C383 C386 F390C383-K388 HydrophobicContact CB-CB 4.46Å; C383-K388 WeakPolarHBondContact CB-O 3.45Å; C383-K388 PolarHBondContact N-O 3.27Å; C386-K388 PolarHBondContact O-N 3.21Å; C386-K388 VanDerWaalsContact SG-CD 3.56Å; K388-F390 HydrophobicContact CB-CE2 3.82Å; K388-F390 HydrophobicContact CB-CZ 4.1Å; K388-F390 WeakPolarHBondContact O-CD2 3.18Å; K388-F390 WeakPolarHBondContact O-CE2 3.26Å
389T77.4Confident77.9Confident52 Ų5265.8 Ų65.832%0.31935%0.35SS..EExtended strand (participates in β ladder)trans-96149.2-177.665.40000111.8R379 Y381 V382 G387R379-T389 WeakPolarHBondContact CB-OG1 3.34Å; R379-T389 WeakPolarHBondContact CD-OG1 3.36Å; R379-T389 VanDerWaalsContact CZ-O 3.24Å; R379-T389 PolarHBondContact NE-O 2.97Å; R379-T389 PolarHBondContact NE-OG1 3.39Å; R379-T389 PolarHBondContact NH2-O 2.81Å; Y381-T389 CarbonylContact O-C 3.25Å; V382-T389 HydrophobicContact CG1-CG2 4.39Å; V382-T389 HydrophobicContact CG2-CG2 4.17Å; G387-T389 PolarHBondContact O-N 3.07Å
390F79.3Confident77.6Confident37 Ų3762.3 Ų62.316%0.16234%0.339CS..EExtended strand (participates in β ladder)trans-137.1147.6-179.2-61.4-92.3000111.5R379 Y381 C383 K388 Q392 A395 L396 H399R379-F390 CarbonylContact C-O 3.6Å; R379-F390 VanDerWaalsContact CA-O 3.28Å; R379-F390 WeakPolarHBondContact CA-O 3.33Å; Y381-F390 WeakPolarHBondContact CB-O 3.49Å; Y381-F390 WeakPolarHBondContact CD2-O 3.19Å; Y381-F390 PolarHBondContact N-O 2.97Å; Y381-F390 PolarHBondContact O-N 3.14Å; C383-F390 HydrophobicContact CB-CE2 4.27Å; K388-F390 HydrophobicContact CB-CE2 3.82Å; K388-F390 HydrophobicContact CB-CZ 4.1Å; K388-F390 WeakPolarHBondContact O-CD2 3.18Å; K388-F390 WeakPolarHBondContact O-CE2 3.26Å; F390-Q392 VanDerWaalsContact C-N 3.34Å; F390-A395 HydrophobicContact CB-CB 4.33Å; F390-A395 HydrophobicContact CD1-CB 3.9Å; F390-A395 HydrophobicContact CG-CB 4.41Å; F390-L396 HydrophobicContact CB-CB 4.33Å; F390-L396 HydrophobicContact CD2-CB 4.11Å; F390-L396 HydrophobicContact CD2-CD1 3.95Å; F390-L396 HydrophobicContact CE2-CD1 4.23Å; F390-L396 HydrophobicContact CG-CB 4.35Å; F390-H399 HydrophobicContact CE1-CB 4.01Å; F390-H399 HydrophobicContact CE2-CB 3.95Å; F390-H399 AromaticContact CE2-CD2 3.23Å; F390-H399 WeakPolarHBondContact CE2-CD2 3.27Å; F390-H399 AromaticContact CE2-CG 3.72Å; F390-H399 HydrophobicContact CZ-CB 3.49Å; F390-H399 VanDerWaalsContact CZ-CB 3.49Å; F390-H399 AromaticContact CZ-CD2 3.3Å; F390-H399 WeakPolarHBondContact CZ-CD2 3.39Å; F390-H399 AromaticContact CZ-CG 3.32Å
391S77.9Confident77.2Confident33 Ų3362.8 Ų62.823%0.23133%0.334CS..SBendtrans-83.3-7.2177.155.60000114.2R373 E378R373-S391 PolarHBondContact NH1-O 3.42Å; E378-S391 WeakPolarHBondContact O-CB 3.41Å
392Q77.9Confident76.5Confident65 Ų6564.4 Ų64.430%0.30435%0.346SS..SBendtrans-139135.5180-52.5-176.415.300111.7Q370 F390 S394 A395 L396Q370-Q392 HydrophobicContact CG-CG 4.3Å; F390-Q392 VanDerWaalsContact C-N 3.34Å; Q392-S394 VanDerWaalsContact C-N 3.28Å; Q392-S394 PolarHBondContact O-N 3.45Å; Q392-S394 PolarHBondContact OE1-OG 2.97Å; Q392-A395 HydrophobicContact CB-CB 4.28Å; Q392-A395 WeakPolarHBondContact O-CB 3.37Å; Q392-A395 PolarHBondContact O-N 3.48Å; Q392-L396 PolarHBondContact O-N 3.33Å; Q392-L396 VanDerWaalsContact O-N 3.16Å
393K76.2Confident75.9Confident134 Ų13464.6 Ų64.658%0.58334%0.343SS*.Hα-helixtrans-59.9-36.1176.4-167.2169.6-175.4171.10112.6Y381 A395 L396 N397Y381-K393 HydrophobicContact CD1-CB 3.84Å; Y381-K393 HydrophobicContact CD1-CG 4.2Å; Y381-K393 VanDerWaalsContact CD2-N 3.31Å; Y381-K393 HydrophobicContact CE1-CB 3.74Å; Y381-K393 HydrophobicContact CE1-CD 4.41Å; Y381-K393 HydrophobicContact CE1-CG 4.3Å; Y381-K393 HydrophobicContact CE2-CB 4.44Å; Y381-K393 HydrophobicContact CG-CB 4.25Å; K393-A395 VanDerWaalsContact C-N 3.29Å; K393-A395 PolarHBondContact O-N 3.4Å; K393-L396 PolarHBondContact O-N 3.24Å; K393-N397 PolarHBondContact O-N 3.09Å; K393-N397 PolarHBondContact O-OD1 3.49Å
394S75.3Confident75.1Confident62 Ų6268.9 Ų68.943%0.43437%0.369SS..Hα-helixtrans-58.5-38173.750.60000113.2Q392 D398Q392-S394 VanDerWaalsContact C-N 3.28Å; Q392-S394 PolarHBondContact O-N 3.45Å; Q392-S394 PolarHBondContact OE1-OG 2.97Å; S394-D398 WeakPolarHBondContact O-CB 3.42Å; S394-D398 PolarHBondContact O-N 2.86Å
395A76.8Confident74.1Confident30 Ų3063.7 Ų63.725%0.24836%0.362CS..Hα-helixtrans-74.9-35.2177.400000112.2F390 Q392 K393 H399F390-A395 HydrophobicContact CB-CB 4.33Å; F390-A395 HydrophobicContact CD1-CB 3.9Å; F390-A395 HydrophobicContact CG-CB 4.41Å; Q392-A395 HydrophobicContact CB-CB 4.28Å; Q392-A395 WeakPolarHBondContact O-CB 3.37Å; Q392-A395 PolarHBondContact O-N 3.48Å; K393-A395 VanDerWaalsContact C-N 3.29Å; K393-A395 PolarHBondContact O-N 3.4Å; A395-H399 WeakPolarHBondContact O-CB 2.94Å; A395-H399 PolarHBondContact O-N 2.94Å
396L80.6Confident73.2Confident15 Ų1563.6 Ų63.68%0.07936%0.364CS..Hα-helixtrans-62.6-51.7169.7173.361.3000111V382 C383 F390 Q392 K393 D398 H399 Q400V382-L396 WeakPolarHBondContact O-CD2 3.47Å; C383-L396 HydrophobicContact CB-CD1 3.53Å; F390-L396 HydrophobicContact CB-CB 4.33Å; F390-L396 HydrophobicContact CD2-CB 4.11Å; F390-L396 HydrophobicContact CD2-CD1 3.95Å; F390-L396 HydrophobicContact CE2-CD1 4.23Å; F390-L396 HydrophobicContact CG-CB 4.35Å; Q392-L396 PolarHBondContact O-N 3.33Å; Q392-L396 VanDerWaalsContact O-N 3.16Å; K393-L396 PolarHBondContact O-N 3.24Å; L396-D398 VanDerWaalsContact C-N 3.27Å; L396-D398 PolarHBondContact O-N 3.36Å; L396-H399 CarbonylContact O-C 3.57Å; L396-H399 WeakPolarHBondContact O-CA 3.35Å; L396-H399 WeakPolarHBondContact O-CB 2.87Å; L396-H399 PolarHBondContact O-N 3.06Å; L396-Q400 HydrophobicContact CD1-CG 3.84Å; L396-Q400 HydrophobicContact CG-CG 4.25Å; L396-Q400 WeakPolarHBondContact O-CG 3.26Å; L396-Q400 PolarHBondContact O-N 3.02Å
397N78.4Confident72Confident75 Ų7569.6 Ų69.640%0.40139%0.385SS..Hα-helixtrans-58.4-37178.3-75.945.7000112.4K393 H399 K401K393-N397 PolarHBondContact O-N 3.09Å; K393-N397 PolarHBondContact O-OD1 3.49Å; N397-H399 VanDerWaalsContact C-N 3.3Å; N397-K401 WeakPolarHBondContact O-CE 3.37Å; N397-K401 WeakPolarHBondContact O-CG 3.48Å
398D72.6Confident71.6Confident24 Ų2469.1 Ų69.113%0.12837%0.37CS..Hα-helixtrans-74.1-19.5174.2-81.7-17000113.7S394 L396 K401 C419 R420S394-D398 WeakPolarHBondContact O-CB 3.42Å; S394-D398 PolarHBondContact O-N 2.86Å; L396-D398 VanDerWaalsContact C-N 3.27Å; L396-D398 PolarHBondContact O-N 3.36Å; D398-K401 IonicContact OD1-NZ 3.5Å; D398-K401 PolarHBondContact OD1-NZ 3.47Å; D398-C419 HydrophobicContact CB-CB 4.42Å; D398-C419 WeakPolarHBondContact O-CB 3.38Å; D398-R420 IonicContact OD2-CZ 3.62Å; D398-R420 IonicContact OD2-NE 2.58Å; D398-R420 PolarHBondContact OD2-NE 3.11Å; D398-R420 IonicContact OD2-NH2 3.85Å; D398-R420 PolarHBondContact OD2-NH2 3.33Å
399H76.2Confident71.6Confident17 Ų1768 Ų688%0.07936%0.363CS..Hα-helixtrans-85.5-42.4173.9171.251.2000112.6C383 C386 F390 A395 L396 N397 K401 I402 H403C383-H399 PolarHBondContact SG-CD2 3.06Å; C383-H399 PolarHBondContact SG-NE2 2.87Å; C383-H399 VanDerWaalsContact SG-NE2 3.43Å; C386-H399 PolarHBondContact SG-NE2 3.26Å; F390-H399 HydrophobicContact CE1-CB 4.01Å; F390-H399 HydrophobicContact CE2-CB 3.95Å; F390-H399 AromaticContact CE2-CD2 3.23Å; F390-H399 WeakPolarHBondContact CE2-CD2 3.27Å; F390-H399 AromaticContact CE2-CG 3.72Å; F390-H399 HydrophobicContact CZ-CB 3.49Å; F390-H399 VanDerWaalsContact CZ-CB 3.49Å; F390-H399 AromaticContact CZ-CD2 3.3Å; F390-H399 WeakPolarHBondContact CZ-CD2 3.39Å; F390-H399 AromaticContact CZ-CG 3.32Å; A395-H399 WeakPolarHBondContact O-CB 2.94Å; A395-H399 PolarHBondContact O-N 2.94Å; L396-H399 CarbonylContact O-C 3.57Å; L396-H399 WeakPolarHBondContact O-CA 3.35Å; L396-H399 WeakPolarHBondContact O-CB 2.87Å; L396-H399 PolarHBondContact O-N 3.06Å; N397-H399 VanDerWaalsContact C-N 3.3Å; H399-K401 PolarHBondContact O-N 2.63Å; H399-I402 WeakPolarHBondContact O-CB 3.45Å; H399-I402 WeakPolarHBondContact O-CG1 3.28Å; H399-I402 PolarHBondContact O-N 2.79Å; H399-H403 AromaticContact CD2-NE2 3.96Å; H399-H403 AromaticContact CE1-CE1 3.69Å; H399-H403 AromaticContact CE1-NE2 3.26Å; H399-H403 PolarHBondContact CE1-NE2 2.56Å; H399-H403 VanDerWaalsContact CE1-NE2 3.26Å; H399-H403 AromaticContact NE2-CE1 3.9Å; H399-H403 AromaticContact NE2-NE2 3.1Å; H399-H403 PolarHBondContact NE2-NE2 3.04Å
400Q74.3Confident71.4Confident58 Ų5871.1 Ų71.127%0.27137%0.372SS..Hα-helixtrans-58.3-31.6178-71.2176.5-66.200112.4L396 I402 H403 T404L396-Q400 HydrophobicContact CD1-CG 3.84Å; L396-Q400 HydrophobicContact CG-CG 4.25Å; L396-Q400 WeakPolarHBondContact O-CG 3.26Å; L396-Q400 PolarHBondContact O-N 3.02Å; Q400-I402 PolarHBondContact O-N 3.47Å; Q400-H403 PolarHBondContact O-N 2.85Å; Q400-T404 PolarHBondContact O-N 3.31Å; Q400-T404 VanDerWaalsContact O-N 3.1Å
401K73.1Confident71.4Confident82 Ų8269.4 Ų69.436%0.35737%0.365SS..Hα-helixtrans-55.1-15.2169.4-75.4172.9-158.8173.70115.4N397 D398 H399 L408N397-K401 WeakPolarHBondContact O-CE 3.37Å; N397-K401 WeakPolarHBondContact O-CG 3.48Å; D398-K401 IonicContact OD1-NZ 3.5Å; D398-K401 PolarHBondContact OD1-NZ 3.47Å; H399-K401 PolarHBondContact O-N 2.63Å; K401-L408 HydrophobicContact CB-CD1 3.6Å; K401-L408 HydrophobicContact CD-CD1 3.68Å; K401-L408 HydrophobicContact CG-CD1 3.87Å
402I68.2Low71.5Confident110 Ų11072.9 Ų72.956%0.56439%0.389SS*.Hα-helixtrans-81.9-34.1174.2-58.8173.8000110.4H399 Q400H399-I402 WeakPolarHBondContact O-CB 3.45Å; H399-I402 WeakPolarHBondContact O-CG1 3.28Å; H399-I402 PolarHBondContact O-N 2.79Å; Q400-I402 PolarHBondContact O-N 3.47Å
403H68.9Low71.6Confident71 Ų7175.3 Ų75.333%0.32940%0.4SS..Hα-helixtrans-83.7-38.3-177.8-53.9-52000112.3C383 D385 C386 H399 Q400 G405C383-H403 VanDerWaalsContact SG-CD2 3.54Å; C383-H403 PolarHBondContact SG-NE2 3.41Å; C383-H403 VanDerWaalsContact SG-NE2 3.38Å; D385-H403 HydrophobicContact CB-CB 4.07Å; D385-H403 VanDerWaalsContact CB-CD2 3.42Å; D385-H403 WeakPolarHBondContact CB-CD2 3.42Å; D385-H403 IonicContact OD2-CD2 3.95Å; D385-H403 PolarHBondContact OD2-CD2 3.43Å; D385-H403 VanDerWaalsContact OD2-CD2 3.27Å; D385-H403 IonicContact OD2-CG 2.88Å; C386-H403 PolarHBondContact SG-CE1 2.89Å; C386-H403 PolarHBondContact SG-NE2 2.76Å; C386-H403 VanDerWaalsContact SG-NE2 3.39Å; H399-H403 AromaticContact CD2-NE2 3.96Å; H399-H403 AromaticContact CE1-CE1 3.69Å; H399-H403 AromaticContact CE1-NE2 3.26Å; H399-H403 PolarHBondContact CE1-NE2 2.56Å; H399-H403 VanDerWaalsContact CE1-NE2 3.26Å; H399-H403 AromaticContact NE2-CE1 3.9Å; H399-H403 AromaticContact NE2-NE2 3.1Å; H399-H403 PolarHBondContact NE2-NE2 3.04Å; Q400-H403 PolarHBondContact O-N 2.85Å; H403-G405 PolarHBondContact O-N 3Å
404T65.3Low71.7Confident90 Ų9071.4 Ų71.455%0.55239%0.389SS*.SBendtrans-70.95.4-179.460.60000114.7Q400 V406Q400-T404 PolarHBondContact O-N 3.31Å; Q400-T404 VanDerWaalsContact O-N 3.1Å; T404-V406 PolarHBondContact O-N 2.94Å
405G58.6Low71.7Confident62 Ų6270 Ų7064%0.63938%0.384SS*.  trans67.5-6.8175.700000116.1H403 K407H403-G405 PolarHBondContact O-N 3Å; G405-K407 PolarHBondContact O-N 3.18Å
406V58Low71.5Confident93 Ų9374.8 Ų74.856%0.56440%0.4SS*.  trans-60.4105.9179.8-178.40000109T404 L408T404-V406 PolarHBondContact O-N 2.94Å; V406-L408 VanDerWaalsContact C-N 3.28Å; V406-L408 WeakPolarHBondContact O-CD1 3.29Å; V406-L408 WeakPolarHBondContact O-CG 3.3Å; V406-L408 PolarHBondContact O-N 3.07Å
407K49Very low71Confident179 Ų17978 Ų7878%0.77842%0.423SS*.  trans-70.567.4-154.5-164-179.8-174.6176.60114.5G405 Y409G405-K407 PolarHBondContact O-N 3.18Å; K407-Y409 PolarHBondContact O-N 2.95Å
408L67.3Low70.8Confident40 Ų4076.6 Ų76.621%0.20941%0.413CS..  trans-76.7113.5-174.5-74.4148.8000111.9K401 V406 K410 F418K401-L408 HydrophobicContact CB-CD1 3.6Å; K401-L408 HydrophobicContact CD-CD1 3.68Å; K401-L408 HydrophobicContact CG-CD1 3.87Å; V406-L408 VanDerWaalsContact C-N 3.28Å; V406-L408 WeakPolarHBondContact O-CD1 3.29Å; V406-L408 WeakPolarHBondContact O-CG 3.3Å; V406-L408 PolarHBondContact O-N 3.07Å; L408-K410 PolarHBondContact O-N 3.49Å; L408-F418 CarbonylContact C-O 3.1Å; L408-F418 WeakPolarHBondContact CB-O 3.26Å; L408-F418 PolarHBondContact O-N 3.46Å; L408-F418 VanDerWaalsContact O-N 3.1Å
409Y71.8Confident70.4Confident99 Ų9977.2 Ų77.239%0.38842%0.419SS..  trans45.863.1162.7-49.9-65.5000114.1K407 F418 K421K407-Y409 PolarHBondContact O-N 2.95Å; Y409-F418 WeakPolarHBondContact CB-O 3.45Å; Y409-F418 PolarHBondContact O-N 3.01Å; Y409-K421 HydrophobicContact CD1-CB 4.06Å; Y409-K421 HydrophobicContact CD1-CG 4.13Å; Y409-K421 HydrophobicContact CD2-CB 4.18Å; Y409-K421 VanDerWaalsContact CD2-N 3.28Å; Y409-K421 HydrophobicContact CE1-CB 3.82Å; Y409-K421 HydrophobicContact CE1-CD 4.2Å; Y409-K421 HydrophobicContact CE1-CG 3.98Å; Y409-K421 HydrophobicContact CE2-CB 3.91Å; Y409-K421 HydrophobicContact CG-CB 4.25Å
410K73.1Confident70.1Confident118 Ų11882.1 Ų82.151%0.51344%0.436SS..  trans-65.5130.9168.1-177.3176.8178.5-174.70110.4L408 G415L408-K410 PolarHBondContact O-N 3.49Å; K410-G415 VanDerWaalsContact CE-CA 3.49Å; K410-G415 WeakPolarHBondContact CE-O 3.39Å
411C81Confident70.2Confident1 Ų185.8 Ų85.81%0.00745%0.452CS..  trans-70126.7165.1177.50000109.8G415 K416 F418 L424 H431C411-G415 VanDerWaalsContact O-CA 3.24Å; C411-G415 WeakPolarHBondContact O-CA 3.49Å; C411-G415 PolarHBondContact O-N 3.39Å; C411-G415 VanDerWaalsContact O-N 3.08Å; C411-K416 WeakPolarHBondContact CB-O 3.36Å; C411-K416 PolarHBondContact N-O 3.46Å; C411-F418 HydrophobicContact CB-CE2 4.39Å; C411-L424 HydrophobicContact CB-CD1 3.71Å; C411-H431 PolarHBondContact SG-NE2 3.37Å
412S79.4Confident70.4Confident106 Ų10685.5 Ų85.574%0.74146%0.46SS*.THydrogen-bonded Turntrans-59.4-45.3176.5380000112.4
413E80.1Confident70.8Confident116 Ų11682.8 Ų82.854%0.54245%0.448SS..THydrogen-bonded Turntrans-79.2-43.2-168.2-62170.9-96.600114H431E413-H431 WeakPolarHBondContact OE1-CB 3.39Å; E413-H431 IonicContact OE1-CD2 2.69Å; E413-H431 PolarHBondContact OE1-CD2 3.02Å; E413-H431 VanDerWaalsContact OE1-CD2 3.27Å; E413-H431 IonicContact OE1-CG 3.42Å; E413-H431 WeakPolarHBondContact OE2-CB 3.31Å; E413-H431 IonicContact OE2-CD2 2.86Å; E413-H431 IonicContact OE2-CG 3.92Å
414C78.8Confident71.4Confident51 Ų5180.3 Ų80.335%0.34544%0.438SS..THydrogen-bonded Turntrans-115.25.2-176.381.80000114.2K416 H427C414-K416 PolarHBondContact O-N 3Å; C414-H427 PolarHBondContact SG-NE2 2.95Å
415G74.6Confident72.2Confident33 Ų3379.2 Ų79.234%0.3443%0.431SS..  trans72.1-7.4174.800000117.2K410 C411K410-G415 VanDerWaalsContact CE-CA 3.49Å; K410-G415 WeakPolarHBondContact CE-O 3.39Å; C411-G415 VanDerWaalsContact O-CA 3.24Å; C411-G415 WeakPolarHBondContact O-CA 3.49Å; C411-G415 PolarHBondContact O-N 3.39Å; C411-G415 VanDerWaalsContact O-N 3.08Å
416K72.1Confident73.2Confident130 Ų13077.9 Ų77.957%0.56541%0.41SS*.  trans-66.9136.5-177-66.6176.1-172.9174.60112.4C411 C414 F418C411-K416 WeakPolarHBondContact CB-O 3.36Å; C411-K416 PolarHBondContact N-O 3.46Å; C414-K416 PolarHBondContact O-N 3Å; K416-F418 HydrophobicContact CB-CE2 3.73Å; K416-F418 HydrophobicContact CB-CZ 4.16Å; K416-F418 WeakPolarHBondContact O-CD2 3.24Å; K416-F418 WeakPolarHBondContact O-CE2 3.32Å
417C70.1Confident74.4Confident84 Ų8474.5 Ų74.557%0.56839%0.388SS*.  trans-96.4151.9177.4-60.80000112.3
418F73.9Confident75.9Confident45 Ų4568.3 Ų68.320%0.19736%0.364CS..  trans-139.5124.7-173.9-68.6-93.2000111.2L408 Y409 C411 K416 R420 L424 H427L408-F418 CarbonylContact C-O 3.1Å; L408-F418 WeakPolarHBondContact CB-O 3.26Å; L408-F418 PolarHBondContact O-N 3.46Å; L408-F418 VanDerWaalsContact O-N 3.1Å; Y409-F418 WeakPolarHBondContact CB-O 3.45Å; Y409-F418 PolarHBondContact O-N 3.01Å; C411-F418 HydrophobicContact CB-CE2 4.39Å; K416-F418 HydrophobicContact CB-CE2 3.73Å; K416-F418 HydrophobicContact CB-CZ 4.16Å; K416-F418 WeakPolarHBondContact O-CD2 3.24Å; K416-F418 WeakPolarHBondContact O-CE2 3.32Å; F418-R420 PolarHBondContact O-N 3.48Å; F418-L424 HydrophobicContact CB-CB 4.06Å; F418-L424 HydrophobicContact CD2-CB 4.12Å; F418-L424 HydrophobicContact CD2-CD1 3.8Å; F418-L424 HydrophobicContact CE2-CD1 4.07Å; F418-L424 HydrophobicContact CG-CB 4.12Å; F418-H427 HydrophobicContact CE1-CB 3.98Å; F418-H427 HydrophobicContact CE2-CB 4.27Å; F418-H427 AromaticContact CE2-CD2 3.22Å; F418-H427 WeakPolarHBondContact CE2-CD2 3.28Å; F418-H427 AromaticContact CE2-CG 3.92Å; F418-H427 HydrophobicContact CZ-CB 3.69Å; F418-H427 AromaticContact CZ-CD2 3.16Å; F418-H427 WeakPolarHBondContact CZ-CD2 3.16Å; F418-H427 AromaticContact CZ-CG 3.41Å; F418-H427 VanDerWaalsContact CZ-CG 3.41Å; F418-H427 AromaticContact CZ-NE2 3.93Å
419C64.8Low76.8Confident36 Ų3668.6 Ų68.624%0.24336%0.362CS..SBendtrans-64.4-8.9-178.957.90000115.5D398D398-C419 HydrophobicContact CB-CB 4.42Å; D398-C419 WeakPolarHBondContact O-CB 3.38Å
420R70.4Confident77.2Confident120 Ų12068.2 Ų68.245%0.45337%0.37SS..SBendtrans-138.9137.9179.3-60.6-179.5-179173.20.5111D398 F418 S422 T423 L424D398-R420 IonicContact OD2-CZ 3.62Å; D398-R420 IonicContact OD2-NE 2.58Å; D398-R420 PolarHBondContact OD2-NE 3.11Å; D398-R420 IonicContact OD2-NH2 3.85Å; D398-R420 PolarHBondContact OD2-NH2 3.33Å; F418-R420 PolarHBondContact O-N 3.48Å; R420-S422 VanDerWaalsContact C-N 3.26Å; R420-S422 PolarHBondContact O-N 3.02Å; R420-T423 HydrophobicContact CB-CG2 4.44Å; R420-T423 PolarHBondContact O-N 2.9Å; R420-T423 VanDerWaalsContact O-N 3.15Å; R420-T423 PolarHBondContact O-OG1 3.18Å; R420-L424 PolarHBondContact O-N 3.11Å
421K75.8Confident77.6Confident136 Ų13665.8 Ų65.859%0.59136%0.36SS*.Hα-helixtrans-55.9-41.6176.8-169.7175.9179.2179.60112Y409 T423 L424 T425Y409-K421 HydrophobicContact CD1-CB 4.06Å; Y409-K421 HydrophobicContact CD1-CG 4.13Å; Y409-K421 HydrophobicContact CD2-CB 4.18Å; Y409-K421 VanDerWaalsContact CD2-N 3.28Å; Y409-K421 HydrophobicContact CE1-CB 3.82Å; Y409-K421 HydrophobicContact CE1-CD 4.2Å; Y409-K421 HydrophobicContact CE1-CG 3.98Å; Y409-K421 HydrophobicContact CE2-CB 3.91Å; Y409-K421 HydrophobicContact CG-CB 4.25Å; K421-T423 PolarHBondContact O-N 2.87Å; K421-L424 PolarHBondContact O-N 3.29Å; K421-T425 PolarHBondContact O-N 3.28Å; K421-T425 PolarHBondContact O-OG1 3.05Å; K421-T425 VanDerWaalsContact O-OG1 3.1Å
422S76.4Confident77.5Confident75 Ų7569.4 Ų69.452%0.52438%0.382SS..Hα-helixtrans-63.8-34.8179.853.20000113.7R420 T425 T426R420-S422 VanDerWaalsContact C-N 3.26Å; R420-S422 PolarHBondContact O-N 3.02Å; S422-T425 PolarHBondContact O-N 3.22Å; S422-T426 WeakPolarHBondContact O-CG2 3.31Å; S422-T426 PolarHBondContact O-N 2.9Å; S422-T426 VanDerWaalsContact O-N 3.08Å
423T77.3Confident77.5Confident53 Ų5366.5 Ų66.533%0.32537%0.369SS..Hα-helixtrans-72.1-39.4176.352.80000111.1R420 K421 T426 H427R420-T423 HydrophobicContact CB-CG2 4.44Å; R420-T423 PolarHBondContact O-N 2.9Å; R420-T423 VanDerWaalsContact O-N 3.15Å; R420-T423 PolarHBondContact O-OG1 3.18Å; K421-T423 PolarHBondContact O-N 2.87Å; T423-T426 PolarHBondContact O-N 2.73Å; T423-T426 PolarHBondContact O-OG1 2.79Å; T423-H427 PolarHBondContact O-N 3.46Å; T423-H427 VanDerWaalsContact O-N 3.08Å
424L82.1Confident77.5Confident20 Ų2065.3 Ų65.311%0.10536%0.364CS..Hα-helixtrans-57.3-49.4168.3175.363.7000111.4C411 F418 R420 K421 T426 H427 L428C411-L424 HydrophobicContact CB-CD1 3.71Å; F418-L424 HydrophobicContact CB-CB 4.06Å; F418-L424 HydrophobicContact CD2-CB 4.12Å; F418-L424 HydrophobicContact CD2-CD1 3.8Å; F418-L424 HydrophobicContact CE2-CD1 4.07Å; F418-L424 HydrophobicContact CG-CB 4.12Å; R420-L424 PolarHBondContact O-N 3.11Å; K421-L424 PolarHBondContact O-N 3.29Å; L424-T426 VanDerWaalsContact C-N 3.3Å; L424-T426 PolarHBondContact O-N 3.1Å; L424-H427 CarbonylContact O-C 3.54Å; L424-H427 WeakPolarHBondContact O-CA 3.07Å; L424-H427 WeakPolarHBondContact O-CB 3.22Å; L424-H427 PolarHBondContact O-N 3.49Å; L424-L428 HydrophobicContact CD1-CD1 4.38Å; L424-L428 HydrophobicContact CD1-CD2 4.04Å; L424-L428 HydrophobicContact CD1-CG 3.95Å; L424-L428 HydrophobicContact CG-CD1 4.12Å; L424-L428 HydrophobicContact CG-CG 4.16Å; L424-L428 PolarHBondContact O-N 2.95Å
425T81.3Confident77.7Confident66 Ų6668.7 Ų68.741%0.40537%0.372SS..Hα-helixtrans-57.2-41.6179.9-57.10000112K421 S422 H427K421-T425 PolarHBondContact O-N 3.28Å; K421-T425 PolarHBondContact O-OG1 3.05Å; K421-T425 VanDerWaalsContact O-OG1 3.1Å; S422-T425 PolarHBondContact O-N 3.22Å; T425-H427 PolarHBondContact O-N 2.87Å
426T80.4Confident78.1Confident35 Ų3570.5 Ų70.522%0.21538%0.378CS..Hα-helixtrans-73.1-13.4174.368.10000114.6S422 T423 L424 R448S422-T426 WeakPolarHBondContact O-CG2 3.31Å; S422-T426 PolarHBondContact O-N 2.9Å; S422-T426 VanDerWaalsContact O-N 3.08Å; T423-T426 PolarHBondContact O-N 2.73Å; T423-T426 PolarHBondContact O-OG1 2.79Å; L424-T426 VanDerWaalsContact C-N 3.3Å; L424-T426 PolarHBondContact O-N 3.1Å; T426-R448 PolarHBondContact OG1-NH2 3.07Å
427H82Confident78.6Confident22 Ų2268 Ų6810%0.10237%0.366CS..Hα-helixtrans-89.1-36.3173.9170.445.1000112.4C414 F418 T423 L424 T425 R429 T430 H431C414-H427 PolarHBondContact SG-NE2 2.95Å; F418-H427 HydrophobicContact CE1-CB 3.98Å; F418-H427 HydrophobicContact CE2-CB 4.27Å; F418-H427 AromaticContact CE2-CD2 3.22Å; F418-H427 WeakPolarHBondContact CE2-CD2 3.28Å; F418-H427 AromaticContact CE2-CG 3.92Å; F418-H427 HydrophobicContact CZ-CB 3.69Å; F418-H427 AromaticContact CZ-CD2 3.16Å; F418-H427 WeakPolarHBondContact CZ-CD2 3.16Å; F418-H427 AromaticContact CZ-CG 3.41Å; F418-H427 VanDerWaalsContact CZ-CG 3.41Å; F418-H427 AromaticContact CZ-NE2 3.93Å; T423-H427 PolarHBondContact O-N 3.46Å; T423-H427 VanDerWaalsContact O-N 3.08Å; L424-H427 CarbonylContact O-C 3.54Å; L424-H427 WeakPolarHBondContact O-CA 3.07Å; L424-H427 WeakPolarHBondContact O-CB 3.22Å; L424-H427 PolarHBondContact O-N 3.49Å; T425-H427 PolarHBondContact O-N 2.87Å; H427-R429 PolarHBondContact O-N 3.08Å; H427-T430 PolarHBondContact CE1-OG1 2.94Å; H427-T430 PolarHBondContact ND1-OG1 3.1Å; H427-T430 WeakPolarHBondContact O-CB 3.34Å; H427-T430 PolarHBondContact O-N 3Å; H427-T430 PolarHBondContact O-OG1 3.39Å; H427-H431 AromaticContact CE1-CE1 3.53Å; H427-H431 AromaticContact CE1-NE2 3.35Å; H427-H431 PolarHBondContact CE1-NE2 2.88Å; H427-H431 VanDerWaalsContact CE1-NE2 3.35Å; H427-H431 AromaticContact NE2-CE1 3.84Å; H427-H431 AromaticContact NE2-NE2 3.26Å; H427-H431 PolarHBondContact NE2-NE2 3.2Å
428L82Confident79.4Confident49 Ų4968.2 Ų68.226%0.25736%0.358SS..Hα-helixtrans-57.2-34.2176.2-67.2172.7000111.6L424 T430 H431 T432L424-L428 HydrophobicContact CD1-CD1 4.38Å; L424-L428 HydrophobicContact CD1-CD2 4.04Å; L424-L428 HydrophobicContact CD1-CG 3.95Å; L424-L428 HydrophobicContact CG-CD1 4.12Å; L424-L428 HydrophobicContact CG-CG 4.16Å; L424-L428 PolarHBondContact O-N 2.95Å; L428-T430 PolarHBondContact O-N 3.26Å; L428-H431 PolarHBondContact O-N 3.27Å; L428-T432 PolarHBondContact O-N 3.43Å; L428-T432 PolarHBondContact O-OG1 3.38Å
429R84.8Confident79.9Confident46 Ų4666 Ų6617%0.17435%0.349CS..THydrogen-bonded Turntrans-56.1-17.7169.5-61.6-170.1177.7159.32.3115.6H427 H431 G433 E434 S447H427-R429 PolarHBondContact O-N 3.08Å; R429-H431 VanDerWaalsContact C-N 3.34Å; R429-G433 PolarHBondContact O-N 3.1Å; R429-E434 HydrophobicContact CB-CB 4.05Å; R429-E434 HydrophobicContact CG-CB 3.8Å; R429-E434 IonicContact NE-OE2 3.61Å; R429-S447 PolarHBondContact NH1-O 3.38Å
430T81.4Confident80.8Confident90 Ų9070.9 Ų70.955%0.55237%0.372SS*.THydrogen-bonded Turntrans-83.1-12.5174.169.90000113.2H427 L428H427-T430 PolarHBondContact CE1-OG1 2.94Å; H427-T430 PolarHBondContact ND1-OG1 3.1Å; H427-T430 WeakPolarHBondContact O-CB 3.34Å; H427-T430 PolarHBondContact O-N 3Å; H427-T430 PolarHBondContact O-OG1 3.39Å; L428-T430 PolarHBondContact O-N 3.26Å
431H80.2Confident81.3Confident67 Ų6770.9 Ų70.931%0.3138%0.377SS..THydrogen-bonded Turntrans-103.1-49172.6-48.8-50.8000111.1C411 E413 H427 L428 R429 G433C411-H431 PolarHBondContact SG-NE2 3.37Å; E413-H431 WeakPolarHBondContact OE1-CB 3.39Å; E413-H431 IonicContact OE1-CD2 2.69Å; E413-H431 PolarHBondContact OE1-CD2 3.02Å; E413-H431 VanDerWaalsContact OE1-CD2 3.27Å; E413-H431 IonicContact OE1-CG 3.42Å; E413-H431 WeakPolarHBondContact OE2-CB 3.31Å; E413-H431 IonicContact OE2-CD2 2.86Å; E413-H431 IonicContact OE2-CG 3.92Å; H427-H431 AromaticContact CE1-CE1 3.53Å; H427-H431 AromaticContact CE1-NE2 3.35Å; H427-H431 PolarHBondContact CE1-NE2 2.88Å; H427-H431 VanDerWaalsContact CE1-NE2 3.35Å; H427-H431 AromaticContact NE2-CE1 3.84Å; H427-H431 AromaticContact NE2-NE2 3.26Å; H427-H431 PolarHBondContact NE2-NE2 3.2Å; L428-H431 PolarHBondContact O-N 3.27Å; R429-H431 VanDerWaalsContact C-N 3.34Å; H431-G433 PolarHBondContact O-N 2.91Å; H431-G433 VanDerWaalsContact O-N 3.12Å
432T79.9Confident81.6Confident77 Ų7766.5 Ų66.547%0.47236%0.364SS..SBendtrans-67.1-12.3177.164.80000113.6L428 E434L428-T432 PolarHBondContact O-N 3.43Å; L428-T432 PolarHBondContact O-OG1 3.38Å; T432-E434 WeakPolarHBondContact CB-OE1 3.48Å; T432-E434 PolarHBondContact O-N 3.46Å; T432-E434 VanDerWaalsContact OG1-CD 3.3Å; T432-E434 WeakPolarHBondContact OG1-CG 3.22Å; T432-E434 PolarHBondContact OG1-OE1 2.82Å
433G79.5Confident81.7Confident45 Ų4564.7 Ų64.746%0.46436%0.357SS..  trans72.9-0.5-177.700000114.6R429 H431 K435R429-G433 PolarHBondContact O-N 3.1Å; H431-G433 PolarHBondContact O-N 2.91Å; H431-G433 VanDerWaalsContact O-N 3.12Å; G433-K435 WeakPolarHBondContact O-CG 3.2Å; G433-K435 PolarHBondContact O-N 2.84Å
434E78.9Confident81.8Confident92 Ų9267.3 Ų67.343%0.4336%0.364SS..  trans-50.2124.4-178.6-86.9168.2-113.500113.2R429 T432 S447R429-E434 HydrophobicContact CB-CB 4.05Å; R429-E434 HydrophobicContact CG-CB 3.8Å; R429-E434 IonicContact NE-OE2 3.61Å; T432-E434 WeakPolarHBondContact CB-OE1 3.48Å; T432-E434 PolarHBondContact O-N 3.46Å; T432-E434 VanDerWaalsContact OG1-CD 3.3Å; T432-E434 WeakPolarHBondContact OG1-CG 3.22Å; T432-E434 PolarHBondContact OG1-OE1 2.82Å; E434-S447 WeakPolarHBondContact O-CB 3.3Å
435K83.4Confident82Confident121 Ų12171.2 Ų71.253%0.52638%0.38SS..  trans-131.275.1177.1-71.3158.2172.1-177.80110.9G433 Y437 F445 F446G433-K435 WeakPolarHBondContact O-CG 3.2Å; G433-K435 PolarHBondContact O-N 2.84Å; K435-Y437 PolarHBondContact O-N 2.93Å; K435-F445 HydrophobicContact CB-CB 3.51Å; K435-F445 HydrophobicContact CD-CB 4.1Å; K435-F445 WeakPolarHBondContact CD-O 3.5Å; K435-F445 HydrophobicContact CG-CB 4.42Å; K435-F446 CarbonylContact C-O 3.45Å; K435-F446 WeakPolarHBondContact CA-O 3.5Å
436P83.3Confident82.1Confident71 Ų7170.1 Ų70.146%0.46137%0.37SS..  trans-732.8-168.6-19.735000116.1
437Y83.8Confident82.2Confident77 Ų7769.8 Ų69.830%0.30237%0.369SS..EExtended strand (participates in β ladder)trans-119.6104.8-175.5-52.9-77.6000110K435 F445 F446 R448 L449K435-Y437 PolarHBondContact O-N 2.93Å; Y437-F445 CarbonylContact O-C 3.41Å; Y437-F445 WeakPolarHBondContact O-CA 3.42Å; Y437-F446 WeakPolarHBondContact CD2-O 3.24Å; Y437-F446 PolarHBondContact N-O 2.72Å; Y437-F446 VanDerWaalsContact N-O 3.13Å; Y437-F446 PolarHBondContact O-N 2.99Å; Y437-R448 VanDerWaalsContact CD2-C 3.42Å; Y437-L449 HydrophobicContact CD1-CB 3.99Å; Y437-L449 HydrophobicContact CD1-CD1 4.1Å; Y437-L449 VanDerWaalsContact CD2-N 3.32Å; Y437-L449 HydrophobicContact CE1-CB 3.91Å; Y437-L449 HydrophobicContact CE2-CB 4.5Å; Y437-L449 HydrophobicContact CG-CB 4.33Å
438E85.4Confident82Confident89 Ų8972.8 Ų72.842%0.41638%0.379SS..EExtended strand (participates in β ladder)trans-85.2149.3179.4-169.8167.2-177.200112.5F445 L452E438-F445 HydrophobicContact CB-CD1 3.83Å; E438-F445 HydrophobicContact CB-CE1 3.63Å; E438-F445 HydrophobicContact CB-CZ 4.28Å; E438-F445 VanDerWaalsContact CD-CE1 3.45Å; E438-F445 HydrophobicContact CG-CD1 4.07Å; E438-F445 HydrophobicContact CG-CE1 3.65Å; E438-F445 HydrophobicContact CG-CE2 4.31Å; E438-F445 HydrophobicContact CG-CZ 3.77Å; E438-F445 WeakPolarHBondContact OE1-CZ 3.41Å; E438-F445 VanDerWaalsContact OE2-CE1 3.28Å; E438-F445 WeakPolarHBondContact OE2-CE1 3.31Å; E438-F445 VanDerWaalsContact OE2-CZ 3.31Å; E438-F445 WeakPolarHBondContact OE2-CZ 3.48Å; E438-L452 WeakPolarHBondContact O-CD2 3.44Å
439C85.9Confident81.8Confident0 Ų075 Ų750%039%0.391CS..EExtended strand (participates in β ladder)trans-101.9104.8168.2-178.30000109.9E441 C442 G443 K444 F446 L452 H455 Y456 H459C439-E441 PolarHBondContact O-N 2.74Å; C439-C442 PolarHBondContact O-N 3.03Å; C439-G443 PolarHBondContact O-N 3.01Å; C439-K444 HydrophobicContact CB-CB 4.37Å; C439-K444 WeakPolarHBondContact CB-O 3.27Å; C439-K444 PolarHBondContact N-O 2.99Å; C439-F446 HydrophobicContact CB-CE2 4.22Å; C439-L452 HydrophobicContact CB-CD1 3.51Å; C439-H455 VanDerWaalsContact SG-CD2 3.58Å; C439-Y456 VanDerWaalsContact SG-CE1 3.58Å; C439-H459 PolarHBondContact SG-NE2 3.13Å
440N83.4Confident81.4Confident137 Ų13776.2 Ų76.273%0.73341%0.406SS*.THydrogen-bonded Turntrans-58.4-25-173-59.611.1000113.3Y456N440-Y456 PolarHBondContact N-OH 3.24Å
441E80.9Confident81.4Confident120 Ų12077.3 Ų77.356%0.56140%0.401SS*.THydrogen-bonded Turntrans-78.8-16.7179.9-64.4-179.4-97.300114.2C439 Y456 H459C439-E441 PolarHBondContact O-N 2.74Å; E441-Y456 HydrophobicContact CG-CE1 4.43Å; E441-Y456 WeakPolarHBondContact OE1-CD1 3.36Å; E441-Y456 WeakPolarHBondContact OE1-CE1 3.35Å; E441-H459 WeakPolarHBondContact OE1-CB 3.33Å; E441-H459 IonicContact OE1-CD2 3.09Å; E441-H459 PolarHBondContact OE1-CD2 3.35Å; E441-H459 IonicContact OE1-CG 2.67Å; E441-H459 VanDerWaalsContact OE2-CB 3.26Å; E441-H459 WeakPolarHBondContact OE2-CB 3.25Å; E441-H459 IonicContact OE2-CG 3.86Å
442C81.3Confident81.4Confident45 Ų4574.7 Ų74.730%0.30439%0.389SS..THydrogen-bonded Turntrans-15414.8-17768.40000116.4C439 K444 H455 H459C439-C442 PolarHBondContact O-N 3.03Å; C442-K444 PolarHBondContact O-N 3.05Å; C442-K444 VanDerWaalsContact O-N 3.13Å; C442-K444 VanDerWaalsContact SG-CD 3.56Å; C442-H455 PolarHBondContact SG-NE2 3.14Å; C442-H459 WeakPolarHBondContact CB-CE1 3.41Å; C442-H459 PolarHBondContact SG-CE1 3.27Å; C442-H459 PolarHBondContact SG-NE2 2.9Å
443G79.3Confident81.4Confident37 Ų3774.7 Ų74.738%0.38139%0.389SS..THydrogen-bonded Turntrans61.420.6177.300000114.7C439 F445C439-G443 PolarHBondContact O-N 3.01Å; G443-F445 VanDerWaalsContact O-CD2 3.22Å; G443-F445 WeakPolarHBondContact O-CD2 3.42Å; G443-F445 VanDerWaalsContact O-CE2 3.29Å; G443-F445 WeakPolarHBondContact O-CE2 3.41Å
444K79.5Confident81.3Confident107 Ų10774.6 Ų74.647%0.46538%0.38SS..EExtended strand (participates in β ladder)trans-89.4121.8-178.2-73.6177.2-164.91450110.9C439 C442 F446C439-K444 HydrophobicContact CB-CB 4.37Å; C439-K444 WeakPolarHBondContact CB-O 3.27Å; C439-K444 PolarHBondContact N-O 2.99Å; C442-K444 PolarHBondContact O-N 3.05Å; C442-K444 VanDerWaalsContact O-N 3.13Å; C442-K444 VanDerWaalsContact SG-CD 3.56Å; K444-F446 HydrophobicContact CB-CE2 3.73Å; K444-F446 HydrophobicContact CB-CZ 4.13Å; K444-F446 VanDerWaalsContact O-CD2 3.28Å; K444-F446 WeakPolarHBondContact O-CD2 3.22Å; K444-F446 WeakPolarHBondContact O-CE2 3.36Å
445F84.4Confident81.5Confident102 Ų10271.3 Ų71.345%0.44736%0.364SS..EExtended strand (participates in β ladder)trans-93.8137.5-179.3-64.2-92000112.5K435 Y437 E438 G443K435-F445 HydrophobicContact CB-CB 3.51Å; K435-F445 HydrophobicContact CD-CB 4.1Å; K435-F445 WeakPolarHBondContact CD-O 3.5Å; K435-F445 HydrophobicContact CG-CB 4.42Å; Y437-F445 CarbonylContact O-C 3.41Å; Y437-F445 WeakPolarHBondContact O-CA 3.42Å; E438-F445 HydrophobicContact CB-CD1 3.83Å; E438-F445 HydrophobicContact CB-CE1 3.63Å; E438-F445 HydrophobicContact CB-CZ 4.28Å; E438-F445 VanDerWaalsContact CD-CE1 3.45Å; E438-F445 HydrophobicContact CG-CD1 4.07Å; E438-F445 HydrophobicContact CG-CE1 3.65Å; E438-F445 HydrophobicContact CG-CE2 4.31Å; E438-F445 HydrophobicContact CG-CZ 3.77Å; E438-F445 WeakPolarHBondContact OE1-CZ 3.41Å; E438-F445 VanDerWaalsContact OE2-CE1 3.28Å; E438-F445 WeakPolarHBondContact OE2-CE1 3.31Å; E438-F445 VanDerWaalsContact OE2-CZ 3.31Å; E438-F445 WeakPolarHBondContact OE2-CZ 3.48Å; G443-F445 VanDerWaalsContact O-CD2 3.22Å; G443-F445 WeakPolarHBondContact O-CD2 3.42Å; G443-F445 VanDerWaalsContact O-CE2 3.29Å; G443-F445 WeakPolarHBondContact O-CE2 3.41Å
446F84.5Confident81.2Confident44 Ų4469 Ų6919%0.19335%0.352CS..EExtended strand (participates in β ladder)trans-124147.9-179.6-62.9-93000112K435 Y437 C439 K444 L452 H455K435-F446 CarbonylContact C-O 3.45Å; K435-F446 WeakPolarHBondContact CA-O 3.5Å; Y437-F446 WeakPolarHBondContact CD2-O 3.24Å; Y437-F446 PolarHBondContact N-O 2.72Å; Y437-F446 VanDerWaalsContact N-O 3.13Å; Y437-F446 PolarHBondContact O-N 2.99Å; C439-F446 HydrophobicContact CB-CE2 4.22Å; K444-F446 HydrophobicContact CB-CE2 3.73Å; K444-F446 HydrophobicContact CB-CZ 4.13Å; K444-F446 VanDerWaalsContact O-CD2 3.28Å; K444-F446 WeakPolarHBondContact O-CD2 3.22Å; K444-F446 WeakPolarHBondContact O-CE2 3.36Å; F446-L452 HydrophobicContact CB-CB 4.28Å; F446-L452 HydrophobicContact CD2-CB 4.11Å; F446-L452 HydrophobicContact CD2-CD1 3.88Å; F446-L452 HydrophobicContact CE2-CD1 4.13Å; F446-L452 HydrophobicContact CG-CB 4.25Å; F446-H455 HydrophobicContact CE1-CB 4.01Å; F446-H455 HydrophobicContact CE2-CB 4.09Å; F446-H455 AromaticContact CE2-CD2 3.26Å; F446-H455 WeakPolarHBondContact CE2-CD2 3.49Å; F446-H455 AromaticContact CE2-CG 3.85Å; F446-H455 HydrophobicContact CZ-CB 3.59Å; F446-H455 AromaticContact CZ-CD2 3.22Å; F446-H455 WeakPolarHBondContact CZ-CD2 3.18Å; F446-H455 AromaticContact CZ-CG 3.37Å; F446-H455 AromaticContact CZ-NE2 3.99Å
447S82.4Confident81.1Confident28 Ų2868.1 Ų68.120%0.19634%0.34CS..SBendtrans-83.6-11.3-179.658.10000114.7R429 E434R429-S447 PolarHBondContact NH1-O 3.38Å; E434-S447 WeakPolarHBondContact O-CB 3.3Å
448R78.7Confident80.9Confident84 Ų8468 Ų6832%0.31735%0.347SS..SBendtrans-142.5136177.4-62.5-177.1173.7148.4-5.8110.6T426 Y437 S450 Y451 L452T426-R448 PolarHBondContact OG1-NH2 3.07Å; Y437-R448 VanDerWaalsContact CD2-C 3.42Å; R448-S450 PolarHBondContact O-N 3.27Å; R448-Y451 HydrophobicContact CB-CD2 3.79Å; R448-Y451 HydrophobicContact CB-CE2 4.08Å; R448-Y451 HydrophobicContact CB-CG 4.32Å; R448-Y451 HydrophobicContact CG-CD2 4.23Å; R448-Y451 HydrophobicContact CG-CE2 4.06Å; R448-Y451 PolarHBondContact NH1-OH 3.46Å; R448-Y451 PolarHBondContact O-N 3.25Å; R448-L452 PolarHBondContact O-N 3.32Å
449L76.7Confident80.5Confident97 Ų9767 Ų6751%0.50834%0.343SS..Hα-helixtrans-54-39.1176.6-177.660.3000112.5Y437 Y451 L452 T453Y437-L449 HydrophobicContact CD1-CB 3.99Å; Y437-L449 HydrophobicContact CD1-CD1 4.1Å; Y437-L449 VanDerWaalsContact CD2-N 3.32Å; Y437-L449 HydrophobicContact CE1-CB 3.91Å; Y437-L449 HydrophobicContact CE2-CB 4.5Å; Y437-L449 HydrophobicContact CG-CB 4.33Å; L449-Y451 PolarHBondContact O-N 3.21Å; L449-L452 HydrophobicContact CD1-CD2 4.19Å; L449-L452 CarbonylContact O-C 3.57Å; L449-L452 WeakPolarHBondContact O-CA 3.23Å; L449-L452 WeakPolarHBondContact O-CB 3.37Å; L449-L452 PolarHBondContact O-N 2.88Å; L449-T453 PolarHBondContact O-N 3.06Å; L449-T453 PolarHBondContact O-OG1 3.01Å; L449-T453 VanDerWaalsContact O-OG1 3.07Å
450S76.2Confident80.1Confident70 Ų7070.5 Ų70.549%0.4937%0.367SS..Hα-helixtrans-61.6-25.5177.8570000114.5R448 V454R448-S450 PolarHBondContact O-N 3.27Å; S450-V454 VanDerWaalsContact O-CG2 3.31Å; S450-V454 WeakPolarHBondContact O-CG2 3.21Å; S450-V454 PolarHBondContact O-N 3.26Å
451Y80.8Confident79.8Confident114 Ų11466.1 Ų66.145%0.44735%0.354SS..Hα-helixtrans-80.8-33.7173.2-60-33.4000111.7R448 L449 V454 H455R448-Y451 HydrophobicContact CB-CD2 3.79Å; R448-Y451 HydrophobicContact CB-CE2 4.08Å; R448-Y451 HydrophobicContact CB-CG 4.32Å; R448-Y451 HydrophobicContact CG-CD2 4.23Å; R448-Y451 HydrophobicContact CG-CE2 4.06Å; R448-Y451 PolarHBondContact NH1-OH 3.46Å; R448-Y451 PolarHBondContact O-N 3.25Å; L449-Y451 PolarHBondContact O-N 3.21Å; Y451-V454 PolarHBondContact O-N 2.93Å; Y451-H455 WeakPolarHBondContact O-CB 3.39Å; Y451-H455 PolarHBondContact O-N 3.08Å
452L82.2Confident79.7Confident11 Ų1165.4 Ų65.46%0.05835%0.351CS..Hα-helixtrans-64.8-45170.9175.161.5000111.4E438 C439 F446 R448 L449 V454 H455 Y456E438-L452 WeakPolarHBondContact O-CD2 3.44Å; C439-L452 HydrophobicContact CB-CD1 3.51Å; F446-L452 HydrophobicContact CB-CB 4.28Å; F446-L452 HydrophobicContact CD2-CB 4.11Å; F446-L452 HydrophobicContact CD2-CD1 3.88Å; F446-L452 HydrophobicContact CE2-CD1 4.13Å; F446-L452 HydrophobicContact CG-CB 4.25Å; R448-L452 PolarHBondContact O-N 3.32Å; L449-L452 HydrophobicContact CD1-CD2 4.19Å; L449-L452 CarbonylContact O-C 3.57Å; L449-L452 WeakPolarHBondContact O-CA 3.23Å; L449-L452 WeakPolarHBondContact O-CB 3.37Å; L449-L452 PolarHBondContact O-N 2.88Å; L452-V454 VanDerWaalsContact C-N 3.3Å; L452-V454 PolarHBondContact O-N 3.35Å; L452-H455 CarbonylContact O-C 3.57Å; L452-H455 WeakPolarHBondContact O-CA 3.3Å; L452-H455 WeakPolarHBondContact O-CB 3.35Å; L452-H455 PolarHBondContact O-N 2.88Å; L452-Y456 HydrophobicContact CD1-CD2 3.88Å; L452-Y456 HydrophobicContact CD1-CE2 3.45Å; L452-Y456 VanDerWaalsContact CD1-CE2 3.45Å; L452-Y456 HydrophobicContact CD2-CE2 3.9Å; L452-Y456 HydrophobicContact CG-CD2 3.86Å; L452-Y456 HydrophobicContact CG-CE2 3.48Å; L452-Y456 VanDerWaalsContact CG-CE2 3.48Å; L452-Y456 WeakPolarHBondContact O-CD2 3.37Å; L452-Y456 PolarHBondContact O-N 2.93Å
453T78.9Confident79.7Confident78 Ų7867.9 Ų67.948%0.47936%0.357SS..Hα-helixtrans-59.4-39.4175.4-47.20000112.4L449 H455L449-T453 PolarHBondContact O-N 3.06Å; L449-T453 PolarHBondContact O-OG1 3.01Å; L449-T453 VanDerWaalsContact O-OG1 3.07Å; T453-H455 VanDerWaalsContact C-N 3.33Å
454V78.1Confident79.6Confident43 Ų4369.6 Ų69.626%0.26136%0.361SS..Hα-helixtrans-70.8-29.8174.1168.60000111.8S450 Y451 L452 L476S450-V454 VanDerWaalsContact O-CG2 3.31Å; S450-V454 WeakPolarHBondContact O-CG2 3.21Å; S450-V454 PolarHBondContact O-N 3.26Å; Y451-V454 PolarHBondContact O-N 2.93Å; L452-V454 VanDerWaalsContact C-N 3.3Å; L452-V454 PolarHBondContact O-N 3.35Å; V454-L476 HydrophobicContact CB-CD2 4.48Å; V454-L476 HydrophobicContact CG1-CD1 4.05Å; V454-L476 HydrophobicContact CG1-CD2 3.75Å; V454-L476 HydrophobicContact CG1-CG 3.91Å; V454-L476 HydrophobicContact CG2-CD2 3.8Å
455H82.7Confident79.8Confident22 Ų2267.8 Ų67.810%0.10235%0.351CS..Hα-helixtrans-74-36.5175.917840.8000113C439 C442 F446 Y451 L452 T453 R457 T458 H459C439-H455 VanDerWaalsContact SG-CD2 3.58Å; C442-H455 PolarHBondContact SG-NE2 3.14Å; F446-H455 HydrophobicContact CE1-CB 4.01Å; F446-H455 HydrophobicContact CE2-CB 4.09Å; F446-H455 AromaticContact CE2-CD2 3.26Å; F446-H455 WeakPolarHBondContact CE2-CD2 3.49Å; F446-H455 AromaticContact CE2-CG 3.85Å; F446-H455 HydrophobicContact CZ-CB 3.59Å; F446-H455 AromaticContact CZ-CD2 3.22Å; F446-H455 WeakPolarHBondContact CZ-CD2 3.18Å; F446-H455 AromaticContact CZ-CG 3.37Å; F446-H455 AromaticContact CZ-NE2 3.99Å; Y451-H455 WeakPolarHBondContact O-CB 3.39Å; Y451-H455 PolarHBondContact O-N 3.08Å; L452-H455 CarbonylContact O-C 3.57Å; L452-H455 WeakPolarHBondContact O-CA 3.3Å; L452-H455 WeakPolarHBondContact O-CB 3.35Å; L452-H455 PolarHBondContact O-N 2.88Å; T453-H455 VanDerWaalsContact C-N 3.33Å; H455-R457 PolarHBondContact O-N 3.36Å; H455-R457 VanDerWaalsContact O-N 3.17Å; H455-T458 PolarHBondContact CE1-OG1 3.49Å; H455-T458 VanDerWaalsContact CE1-OG1 3.26Å; H455-T458 PolarHBondContact ND1-OG1 2.93Å; H455-T458 WeakPolarHBondContact O-CA 3.37Å; H455-T458 WeakPolarHBondContact O-CB 3.28Å; H455-T458 PolarHBondContact O-N 2.95Å; H455-T458 PolarHBondContact O-OG1 3.29Å; H455-H459 AromaticContact CD2-NE2 3.39Å; H455-H459 PolarHBondContact CD2-NE2 2.73Å; H455-H459 AromaticContact CE1-NE2 3.23Å; H455-H459 PolarHBondContact CE1-NE2 2.99Å; H455-H459 AromaticContact NE2-NE2 2.66Å; H455-H459 PolarHBondContact NE2-NE2 3.1Å
456Y76.9Confident79.9Confident72 Ų7268 Ų6828%0.28235%0.354SS..Hα-helixtrans-56.7-32.2176.4-83.6-60.5000112.8C439 N440 E441 L452 T458 H459 S460C439-Y456 VanDerWaalsContact SG-CE1 3.58Å; N440-Y456 PolarHBondContact N-OH 3.24Å; E441-Y456 HydrophobicContact CG-CE1 4.43Å; E441-Y456 WeakPolarHBondContact OE1-CD1 3.36Å; E441-Y456 WeakPolarHBondContact OE1-CE1 3.35Å; L452-Y456 HydrophobicContact CD1-CD2 3.88Å; L452-Y456 HydrophobicContact CD1-CE2 3.45Å; L452-Y456 VanDerWaalsContact CD1-CE2 3.45Å; L452-Y456 HydrophobicContact CD2-CE2 3.9Å; L452-Y456 HydrophobicContact CG-CD2 3.86Å; L452-Y456 HydrophobicContact CG-CE2 3.48Å; L452-Y456 VanDerWaalsContact CG-CE2 3.48Å; L452-Y456 WeakPolarHBondContact O-CD2 3.37Å; L452-Y456 PolarHBondContact O-N 2.93Å; Y456-T458 PolarHBondContact O-N 2.79Å; Y456-T458 VanDerWaalsContact O-N 3.1Å; Y456-H459 PolarHBondContact O-N 3.26Å; Y456-S460 PolarHBondContact O-N 3.29Å
457R81.8Confident80Confident53 Ų5366 Ų6620%0.235%0.345CS..THydrogen-bonded Turntrans-60.3-17.7170.8-64.2-177.4176.2165.30.5115.1H455 G461 E462 Y475H455-R457 PolarHBondContact O-N 3.36Å; H455-R457 VanDerWaalsContact O-N 3.17Å; R457-G461 CarbonylContact O-C 3.16Å; R457-G461 PolarHBondContact O-N 2.78Å; R457-E462 HydrophobicContact CB-CB 4.29Å; R457-E462 HydrophobicContact CG-CB 4.13Å; R457-E462 PolarHBondContact O-N 2.76Å; R457-Y475 PolarHBondContact NH1-O 2.85Å
458T78.9Confident80.1Confident74 Ų7472.1 Ų72.145%0.45438%0.376SS..THydrogen-bonded Turntrans-84.5-12.3173.967.60000113.2H455 Y456H455-T458 PolarHBondContact CE1-OG1 3.49Å; H455-T458 VanDerWaalsContact CE1-OG1 3.26Å; H455-T458 PolarHBondContact ND1-OG1 2.93Å; H455-T458 WeakPolarHBondContact O-CA 3.37Å; H455-T458 WeakPolarHBondContact O-CB 3.28Å; H455-T458 PolarHBondContact O-N 2.95Å; H455-T458 PolarHBondContact O-OG1 3.29Å; Y456-T458 PolarHBondContact O-N 2.79Å; Y456-T458 VanDerWaalsContact O-N 3.1Å
459H77.8Confident80.3Confident70 Ų7073.4 Ų73.432%0.32439%0.385SS..THydrogen-bonded Turntrans-97.1-50.8170.6-58.4-60.2000111.4C439 E441 C442 H455 Y456 G461C439-H459 PolarHBondContact SG-NE2 3.13Å; E441-H459 WeakPolarHBondContact OE1-CB 3.33Å; E441-H459 IonicContact OE1-CD2 3.09Å; E441-H459 PolarHBondContact OE1-CD2 3.35Å; E441-H459 IonicContact OE1-CG 2.67Å; E441-H459 VanDerWaalsContact OE2-CB 3.26Å; E441-H459 WeakPolarHBondContact OE2-CB 3.25Å; E441-H459 IonicContact OE2-CG 3.86Å; C442-H459 WeakPolarHBondContact CB-CE1 3.41Å; C442-H459 PolarHBondContact SG-CE1 3.27Å; C442-H459 PolarHBondContact SG-NE2 2.9Å; H455-H459 AromaticContact CD2-NE2 3.39Å; H455-H459 PolarHBondContact CD2-NE2 2.73Å; H455-H459 AromaticContact CE1-NE2 3.23Å; H455-H459 PolarHBondContact CE1-NE2 2.99Å; H455-H459 AromaticContact NE2-NE2 2.66Å; H455-H459 PolarHBondContact NE2-NE2 3.1Å; Y456-H459 PolarHBondContact O-N 3.26Å; H459-G461 PolarHBondContact O-N 3.25Å; H459-G461 VanDerWaalsContact O-N 3.1Å
460S77.7Confident80.7Confident72 Ų7271 Ų7150%0.50338%0.376SS..SBendtrans-67.2-10.8176.867.90000114.1Y456 E462Y456-S460 PolarHBondContact O-N 3.29Å; S460-E462 PolarHBondContact O-N 3Å; S460-E462 WeakPolarHBondContact OG-CG 3.38Å
461G77Confident81Confident45 Ų4569.6 Ų69.646%0.46437%0.373SS..  trans74-3.9-177.800000114.6R457 H459 K463R457-G461 CarbonylContact O-C 3.16Å; R457-G461 PolarHBondContact O-N 2.78Å; H459-G461 PolarHBondContact O-N 3.25Å; H459-G461 VanDerWaalsContact O-N 3.1Å; G461-K463 WeakPolarHBondContact O-CG 3.46Å; G461-K463 PolarHBondContact O-N 3.35Å
462E77.2Confident81.1Confident106 Ų10669.5 Ų69.550%0.49538%0.375SS..  trans-53.4127.6-179.8-81.8177.1-14900113R457 S460 P464R457-E462 HydrophobicContact CB-CB 4.29Å; R457-E462 HydrophobicContact CG-CB 4.13Å; R457-E462 PolarHBondContact O-N 2.76Å; S460-E462 PolarHBondContact O-N 3Å; S460-E462 WeakPolarHBondContact OG-CG 3.38Å; E462-P464 HydrophobicContact CB-CG 4.49Å
463K81.2Confident81.2Confident97 Ų9771.5 Ų71.542%0.42239%0.388SS..  trans-133.772.8176.6-69.2162.7-172.7170.20110.5G461 Y465 T473 F474 Y475G461-K463 WeakPolarHBondContact O-CG 3.46Å; G461-K463 PolarHBondContact O-N 3.35Å; K463-Y465 PolarHBondContact O-N 2.77Å; K463-T473 VanDerWaalsContact CB-CB 3.5Å; K463-T473 VanDerWaalsContact CD-OG1 3.24Å; K463-T473 WeakPolarHBondContact CD-OG1 3.39Å; K463-F474 CarbonylContact C-O 3.58Å; K463-F474 VanDerWaalsContact CA-O 3.28Å; K463-F474 WeakPolarHBondContact CA-O 3.5Å; K463-Y475 HydrophobicContact CG-CD1 3.98Å
464P78.7Confident81.3Confident72 Ų7269.6 Ų69.647%0.46837%0.373SS..  trans-71.211.4-167.1-19.434.5000116.3E462E462-P464 HydrophobicContact CB-CG 4.49Å
465Y83.1Confident81.3Confident69 Ų6972.8 Ų72.827%0.27138%0.381SS..EExtended strand (participates in β ladder)trans-127.797.6-177.9-53.5-71.9000109.1K463 T473 F474 N477K463-Y465 PolarHBondContact O-N 2.77Å; Y465-T473 CarbonylContact O-C 3.51Å; Y465-T473 WeakPolarHBondContact O-CA 3.24Å; Y465-F474 WeakPolarHBondContact CD2-O 3.36Å; Y465-F474 PolarHBondContact N-O 3.32Å; Y465-F474 PolarHBondContact O-N 3.06Å; Y465-N477 HydrophobicContact CD1-CB 3.81Å; Y465-N477 HydrophobicContact CD2-CB 4.44Å; Y465-N477 HydrophobicContact CE1-CB 3.84Å; Y465-N477 HydrophobicContact CE2-CB 4.44Å; Y465-N477 HydrophobicContact CG-CB 4.13Å
466E85.5Confident81Confident108 Ų10874.8 Ų74.851%0.50539%0.392SS..EExtended strand (participates in β ladder)trans-89.5149.4179.7-169.3164.5160.600112.4G471 T473 L480E466-G471 WeakPolarHBondContact OE1-CA 3.48Å; E466-T473 HydrophobicContact CB-CG2 3.96Å; E466-T473 HydrophobicContact CG-CG2 3.82Å; E466-L480 WeakPolarHBondContact O-CD1 3.45Å; E466-L480 WeakPolarHBondContact O-CD2 3.16Å
467C87.1Confident81Confident0 Ų074.9 Ų74.90%040%0.398CS..EExtended strand (participates in β ladder)trans-99.2100.2171.4-173.20000110.1E469 C470 G471 K472 F474 L480 H487C467-E469 PolarHBondContact O-N 2.85Å; C467-C470 PolarHBondContact O-N 2.9Å; C467-G471 PolarHBondContact O-N 3.05Å; C467-K472 HydrophobicContact CB-CB 4.44Å; C467-K472 WeakPolarHBondContact CB-O 3.34Å; C467-K472 PolarHBondContact N-O 3.16Å; C467-F474 HydrophobicContact CB-CE2 4.37Å; C467-L480 HydrophobicContact CB-CD1 3.53Å; C467-H487 PolarHBondContact SG-NE2 3.44Å
468N85.3Confident80.7Confident157 Ų15776.3 Ų76.384%0.8442%0.416SS*.THydrogen-bonded Turntrans-49.7-31.1-176.8-57.511.5000113.9C470N468-C470 PolarHBondContact O-N 3.27Å
469E83.1Confident80.9Confident112 Ų11273.4 Ų73.452%0.52340%0.399SS..THydrogen-bonded Turntrans-74.4-17.3-179.7-63.3173.3-9700114.6C467 H487C467-E469 PolarHBondContact O-N 2.85Å; E469-H487 IonicContact OE1-CD2 3.34Å; E469-H487 PolarHBondContact OE1-CD2 2.86Å; E469-H487 IonicContact OE1-CG 3.64Å; E469-H487 WeakPolarHBondContact OE2-CB 3.44Å; E469-H487 IonicContact OE2-CD2 2.75Å; E469-H487 IonicContact OE2-CG 3.17Å
470C84.9Confident81.2Confident45 Ų4570.8 Ų70.830%0.30439%0.387SS..THydrogen-bonded Turntrans-156.717.1-176.374.80000116.3C467 N468 K472 H483 H487C467-C470 PolarHBondContact O-N 2.9Å; N468-C470 PolarHBondContact O-N 3.27Å; C470-K472 PolarHBondContact O-N 3.05Å; C470-K472 VanDerWaalsContact SG-CD 3.58Å; C470-H483 PolarHBondContact SG-NE2 2.59Å; C470-H483 VanDerWaalsContact SG-NE2 3.35Å; C470-H487 WeakPolarHBondContact CB-CE1 3.41Å; C470-H487 PolarHBondContact SG-CE1 2.8Å; C470-H487 PolarHBondContact SG-NE2 2.91Å
471G82.1Confident81.3Confident42 Ų4272.5 Ų72.543%0.43339%0.389SS..THydrogen-bonded Turntrans61.911.5177.500000116E466 C467 T473E466-G471 WeakPolarHBondContact OE1-CA 3.48Å; C467-G471 PolarHBondContact O-N 3.05Å; G471-T473 PolarHBondContact O-N 3.23Å
472K82.8Confident81.6Confident111 Ų11176 Ų7648%0.48339%0.388SS..EExtended strand (participates in β ladder)trans-82.4120.1-176.3-74.6174.8-166.9150.30110C467 C470 F474C467-K472 HydrophobicContact CB-CB 4.44Å; C467-K472 WeakPolarHBondContact CB-O 3.34Å; C467-K472 PolarHBondContact N-O 3.16Å; C470-K472 PolarHBondContact O-N 3.05Å; C470-K472 VanDerWaalsContact SG-CD 3.58Å; K472-F474 HydrophobicContact CB-CE2 3.9Å; K472-F474 HydrophobicContact CB-CZ 4.12Å; K472-F474 WeakPolarHBondContact O-CD2 3.3Å; K472-F474 WeakPolarHBondContact O-CE2 3.36Å
473T83.7Confident82Confident54 Ų5472.1 Ų72.133%0.33137%0.37SS..EExtended strand (participates in β ladder)trans-98.8142.9-176.354.50000112.1K463 Y465 E466 G471K463-T473 VanDerWaalsContact CB-CB 3.5Å; K463-T473 VanDerWaalsContact CD-OG1 3.24Å; K463-T473 WeakPolarHBondContact CD-OG1 3.39Å; Y465-T473 CarbonylContact O-C 3.51Å; Y465-T473 WeakPolarHBondContact O-CA 3.24Å; E466-T473 HydrophobicContact CB-CG2 3.96Å; E466-T473 HydrophobicContact CG-CG2 3.82Å; G471-T473 PolarHBondContact O-N 3.23Å
474F82.9Confident82Confident38 Ų3870.4 Ų70.417%0.16736%0.363CS..EExtended strand (participates in β ladder)trans-129.1147.8-176.5-61.1-89.3000112.5K463 Y465 C467 K472 L476 A479 L480 H483K463-F474 CarbonylContact C-O 3.58Å; K463-F474 VanDerWaalsContact CA-O 3.28Å; K463-F474 WeakPolarHBondContact CA-O 3.5Å; Y465-F474 WeakPolarHBondContact CD2-O 3.36Å; Y465-F474 PolarHBondContact N-O 3.32Å; Y465-F474 PolarHBondContact O-N 3.06Å; C467-F474 HydrophobicContact CB-CE2 4.37Å; K472-F474 HydrophobicContact CB-CE2 3.9Å; K472-F474 HydrophobicContact CB-CZ 4.12Å; K472-F474 WeakPolarHBondContact O-CD2 3.3Å; K472-F474 WeakPolarHBondContact O-CE2 3.36Å; F474-L476 VanDerWaalsContact C-N 3.29Å; F474-L476 PolarHBondContact O-N 3.26Å; F474-A479 HydrophobicContact CB-CB 4.21Å; F474-A479 HydrophobicContact CD1-CB 3.85Å; F474-A479 HydrophobicContact CG-CB 4.27Å; F474-L480 HydrophobicContact CB-CB 4.47Å; F474-L480 HydrophobicContact CD2-CB 4.02Å; F474-L480 HydrophobicContact CD2-CD1 4.04Å; F474-L480 HydrophobicContact CE2-CD1 4.22Å; F474-L480 HydrophobicContact CG-CB 4.4Å; F474-H483 HydrophobicContact CE1-CB 4.15Å; F474-H483 HydrophobicContact CE2-CB 3.96Å; F474-H483 AromaticContact CE2-CD2 3.36Å; F474-H483 WeakPolarHBondContact CE2-CD2 3.43Å; F474-H483 AromaticContact CE2-CG 3.87Å; F474-H483 HydrophobicContact CZ-CB 3.55Å; F474-H483 AromaticContact CZ-CD2 3.3Å; F474-H483 WeakPolarHBondContact CZ-CD2 3.16Å; F474-H483 AromaticContact CZ-CG 3.43Å; F474-H483 VanDerWaalsContact CZ-CG 3.43Å
475Y77Confident82.4Confident109 Ų10970 Ų7043%0.42735%0.352SS..SBendtrans-75-14.2175.87.3-102.1000113.9R457 K463R457-Y475 PolarHBondContact NH1-O 2.85Å; K463-Y475 HydrophobicContact CG-CD1 3.98Å
476L76.2Confident82.6Confident64 Ų6471.6 Ų71.634%0.33537%0.369SS..SBendtrans-141133.8-176.3-76.3175.4000111.8V454 F474 S478 A479 L480V454-L476 HydrophobicContact CB-CD2 4.48Å; V454-L476 HydrophobicContact CG1-CD1 4.05Å; V454-L476 HydrophobicContact CG1-CD2 3.75Å; V454-L476 HydrophobicContact CG1-CG 3.91Å; V454-L476 HydrophobicContact CG2-CD2 3.8Å; F474-L476 VanDerWaalsContact C-N 3.29Å; F474-L476 PolarHBondContact O-N 3.26Å; L476-S478 VanDerWaalsContact C-N 3.26Å; L476-S478 PolarHBondContact O-N 3.39Å; L476-A479 HydrophobicContact CB-CB 4.27Å; L476-A479 WeakPolarHBondContact O-CA 3.22Å; L476-A479 WeakPolarHBondContact O-CB 3.45Å; L476-A479 PolarHBondContact O-N 3.22Å; L476-L480 PolarHBondContact O-N 2.63Å
477N76.3Confident82.5Confident75 Ų7569.8 Ų69.840%0.40136%0.361SS..Hα-helixtrans-59.3-36.6176.1-165.946000112.6Y465 A479 L480 M481Y465-N477 HydrophobicContact CD1-CB 3.81Å; Y465-N477 HydrophobicContact CD2-CB 4.44Å; Y465-N477 HydrophobicContact CE1-CB 3.84Å; Y465-N477 HydrophobicContact CE2-CB 4.44Å; Y465-N477 HydrophobicContact CG-CB 4.13Å; N477-A479 PolarHBondContact O-N 2.95Å; N477-L480 WeakPolarHBondContact O-CB 3.17Å; N477-L480 PolarHBondContact O-N 3.33Å; N477-M481 WeakPolarHBondContact O-CG 3.45Å; N477-M481 PolarHBondContact O-N 2.82Å
478S76.8Confident82.3Confident83 Ų8373.6 Ų73.658%0.5838%0.384SS*.Hα-helixtrans-66.8-16.2175.655.30000114L476 R482L476-S478 VanDerWaalsContact C-N 3.26Å; L476-S478 PolarHBondContact O-N 3.39Å; S478-R482 WeakPolarHBondContact O-CB 3.43Å
479A82.3Confident82.3Confident13 Ų1368.1 Ų68.111%0.10736%0.364CS..Hα-helixtrans-82.8-37.9168.500000111.6F474 L476 N477 R482 H483F474-A479 HydrophobicContact CB-CB 4.21Å; F474-A479 HydrophobicContact CD1-CB 3.85Å; F474-A479 HydrophobicContact CG-CB 4.27Å; L476-A479 HydrophobicContact CB-CB 4.27Å; L476-A479 WeakPolarHBondContact O-CA 3.22Å; L476-A479 WeakPolarHBondContact O-CB 3.45Å; L476-A479 PolarHBondContact O-N 3.22Å; N477-A479 PolarHBondContact O-N 2.95Å; A479-R482 PolarHBondContact O-N 3.07Å; A479-H483 WeakPolarHBondContact O-CB 3.41Å; A479-H483 PolarHBondContact O-N 3.45Å
480L84.9Confident82.2Confident14 Ų1467 Ų677%0.07336%0.359CS..Hα-helixtrans-62.5-54.8172.9172.560.7000112.2E466 C467 F474 L476 N477 R482 H483 Q484E466-L480 WeakPolarHBondContact O-CD1 3.45Å; E466-L480 WeakPolarHBondContact O-CD2 3.16Å; C467-L480 HydrophobicContact CB-CD1 3.53Å; F474-L480 HydrophobicContact CB-CB 4.47Å; F474-L480 HydrophobicContact CD2-CB 4.02Å; F474-L480 HydrophobicContact CD2-CD1 4.04Å; F474-L480 HydrophobicContact CE2-CD1 4.22Å; F474-L480 HydrophobicContact CG-CB 4.4Å; L476-L480 PolarHBondContact O-N 2.63Å; N477-L480 WeakPolarHBondContact O-CB 3.17Å; N477-L480 PolarHBondContact O-N 3.33Å; L480-R482 PolarHBondContact O-N 3.27Å; L480-H483 CarbonylContact O-C 3.59Å; L480-H483 WeakPolarHBondContact O-CA 3.49Å; L480-H483 WeakPolarHBondContact O-CB 3.46Å; L480-H483 PolarHBondContact O-N 3.25Å; L480-Q484 HydrophobicContact CD1-CG 4.16Å; L480-Q484 PolarHBondContact O-N 2.89Å
481M80.2Confident82.3Confident108 Ų10870.3 Ų70.353%0.53237%0.368SS..Hα-helixtrans-55.6-31.8178.3-59.9-57.8-59.200112.5N477N477-M481 WeakPolarHBondContact O-CG 3.45Å; N477-M481 PolarHBondContact O-N 2.82Å
482R81.6Confident82.3Confident119 Ų11971.8 Ų71.845%0.44937%0.37SS..Hα-helixtrans-80.8-24.3176.3-176178.465.5159.5-9.4113S478 A479 L480 Q504S478-R482 WeakPolarHBondContact O-CB 3.43Å; A479-R482 PolarHBondContact O-N 3.07Å; L480-R482 PolarHBondContact O-N 3.27Å; R482-Q504 HydrophobicContact CG-CG 4.16Å
483H86.1Confident82.6Confident25 Ų2570.1 Ų70.112%0.11636%0.361CS..Hα-helixtrans-77.8-38.3173.2175.537.3000112C470 F474 A479 L480 R485 V486 H487C470-H483 PolarHBondContact SG-NE2 2.59Å; C470-H483 VanDerWaalsContact SG-NE2 3.35Å; F474-H483 HydrophobicContact CE1-CB 4.15Å; F474-H483 HydrophobicContact CE2-CB 3.96Å; F474-H483 AromaticContact CE2-CD2 3.36Å; F474-H483 WeakPolarHBondContact CE2-CD2 3.43Å; F474-H483 AromaticContact CE2-CG 3.87Å; F474-H483 HydrophobicContact CZ-CB 3.55Å; F474-H483 AromaticContact CZ-CD2 3.3Å; F474-H483 WeakPolarHBondContact CZ-CD2 3.16Å; F474-H483 AromaticContact CZ-CG 3.43Å; F474-H483 VanDerWaalsContact CZ-CG 3.43Å; A479-H483 WeakPolarHBondContact O-CB 3.41Å; A479-H483 PolarHBondContact O-N 3.45Å; L480-H483 CarbonylContact O-C 3.59Å; L480-H483 WeakPolarHBondContact O-CA 3.49Å; L480-H483 WeakPolarHBondContact O-CB 3.46Å; L480-H483 PolarHBondContact O-N 3.25Å; H483-R485 PolarHBondContact O-N 3.11Å; H483-R485 VanDerWaalsContact O-N 3.11Å; H483-V486 WeakPolarHBondContact O-CB 3.4Å; H483-V486 VanDerWaalsContact O-CG2 3.28Å; H483-V486 WeakPolarHBondContact O-CG2 3.22Å; H483-V486 PolarHBondContact O-N 3.31Å; H483-H487 AromaticContact CD2-NE2 3.61Å; H483-H487 AromaticContact CE1-CE1 3.94Å; H483-H487 AromaticContact CE1-NE2 3.53Å; H483-H487 AromaticContact NE2-CE1 3.96Å; H483-H487 AromaticContact NE2-NE2 2.93Å; H483-H487 PolarHBondContact NE2-NE2 3.42Å
484Q81.6Confident82.8Confident61 Ų6172.6 Ų72.629%0.28537%0.369SS..Hα-helixtrans-55.9-30.5179-72.2169.9-68.100112.7L480 V486 H487 T488L480-Q484 HydrophobicContact CD1-CG 4.16Å; L480-Q484 PolarHBondContact O-N 2.89Å; Q484-V486 PolarHBondContact O-N 3.46Å; Q484-H487 PolarHBondContact O-N 3.42Å; Q484-T488 PolarHBondContact O-N 3.3Å
485R87.1Confident83.1Confident63 Ų6370.8 Ų70.824%0.23836%0.361CS..THydrogen-bonded Turntrans-58.7-14169.8-61.1-165.7172.5147.66.8115.9H483 G489 E490 S503H483-R485 PolarHBondContact O-N 3.11Å; H483-R485 VanDerWaalsContact O-N 3.11Å; R485-G489 CarbonylContact O-C 3.52Å; R485-G489 WeakPolarHBondContact O-CA 3.33Å; R485-G489 PolarHBondContact O-N 3.36Å; R485-E490 HydrophobicContact CB-CB 3.97Å; R485-E490 HydrophobicContact CG-CB 3.75Å; R485-E490 IonicContact NE-OE2 2.68Å; R485-E490 PolarHBondContact NE-OE2 3.29Å; R485-E490 VanDerWaalsContact NE-OE2 3.09Å; R485-E490 PolarHBondContact O-N 3.12Å; R485-S503 PolarHBondContact NH1-O 3.3Å; R485-S503 VanDerWaalsContact NH1-O 3.1Å
486V86.8Confident83.6Confident103 Ų10372.7 Ų72.762%0.62438%0.379SS*.THydrogen-bonded Turntrans-75.9-31172-179.80000110.6H483 Q484H483-V486 WeakPolarHBondContact O-CB 3.4Å; H483-V486 VanDerWaalsContact O-CG2 3.28Å; H483-V486 WeakPolarHBondContact O-CG2 3.22Å; H483-V486 PolarHBondContact O-N 3.31Å; Q484-V486 PolarHBondContact O-N 3.46Å
487H83.8Confident84.1Confident70 Ų7075 Ų7532%0.32439%0.388SS..THydrogen-bonded Turntrans-90.2-49178.5-48.8-55.7000111.3C467 E469 C470 H483 Q484 G489C467-H487 PolarHBondContact SG-NE2 3.44Å; E469-H487 IonicContact OE1-CD2 3.34Å; E469-H487 PolarHBondContact OE1-CD2 2.86Å; E469-H487 IonicContact OE1-CG 3.64Å; E469-H487 WeakPolarHBondContact OE2-CB 3.44Å; E469-H487 IonicContact OE2-CD2 2.75Å; E469-H487 IonicContact OE2-CG 3.17Å; C470-H487 WeakPolarHBondContact CB-CE1 3.41Å; C470-H487 PolarHBondContact SG-CE1 2.8Å; C470-H487 PolarHBondContact SG-NE2 2.91Å; H483-H487 AromaticContact CD2-NE2 3.61Å; H483-H487 AromaticContact CE1-CE1 3.94Å; H483-H487 AromaticContact CE1-NE2 3.53Å; H483-H487 AromaticContact NE2-CE1 3.96Å; H483-H487 AromaticContact NE2-NE2 2.93Å; H483-H487 PolarHBondContact NE2-NE2 3.42Å; Q484-H487 PolarHBondContact O-N 3.42Å; H487-G489 PolarHBondContact O-N 3.03Å; H487-G489 VanDerWaalsContact O-N 3.13Å
488T83.4Confident84.6Confident80 Ų8074 Ų7449%0.49139%0.386SS..SBendtrans-68.8-9.7176.468.80000113.6Q484 E490Q484-T488 PolarHBondContact O-N 3.3Å; T488-E490 PolarHBondContact O-N 3.19Å; T488-E490 VanDerWaalsContact O-N 3.12Å; T488-E490 WeakPolarHBondContact OG1-CB 3.05Å; T488-E490 WeakPolarHBondContact OG1-CG 3.4Å; T488-E490 PolarHBondContact OG1-OE1 3Å; T488-E490 VanDerWaalsContact OG1-OE1 3.1Å
489G84Confident84.9Confident41 Ų4172 Ų7242%0.42338%0.378SS..  trans70.7-1.5-177.800000115.1R485 H487 K491R485-G489 CarbonylContact O-C 3.52Å; R485-G489 WeakPolarHBondContact O-CA 3.33Å; R485-G489 PolarHBondContact O-N 3.36Å; H487-G489 PolarHBondContact O-N 3.03Å; H487-G489 VanDerWaalsContact O-N 3.13Å; G489-K491 WeakPolarHBondContact O-CG 3.4Å; G489-K491 PolarHBondContact O-N 2.86Å
490E82.6Confident85.1Confident90 Ų9077 Ų7742%0.42140%0.398SS..  trans-49123.8-176.3-94.1175.2-120.200113.9R485 T488 P492 S503R485-E490 HydrophobicContact CB-CB 3.97Å; R485-E490 HydrophobicContact CG-CB 3.75Å; R485-E490 IonicContact NE-OE2 2.68Å; R485-E490 PolarHBondContact NE-OE2 3.29Å; R485-E490 VanDerWaalsContact NE-OE2 3.09Å; R485-E490 PolarHBondContact O-N 3.12Å; T488-E490 PolarHBondContact O-N 3.19Å; T488-E490 VanDerWaalsContact O-N 3.12Å; T488-E490 WeakPolarHBondContact OG1-CB 3.05Å; T488-E490 WeakPolarHBondContact OG1-CG 3.4Å; T488-E490 PolarHBondContact OG1-OE1 3Å; T488-E490 VanDerWaalsContact OG1-OE1 3.1Å; E490-P492 HydrophobicContact CB-CG 4.49Å; E490-S503 WeakPolarHBondContact O-CB 3.44Å
491K87.3Confident85.2Confident114 Ų11480.7 Ų80.750%0.49642%0.417SS..  trans-131.172174.9-69.2161.6-168.6167.20111.5G489 Y493 L501 F502G489-K491 WeakPolarHBondContact O-CG 3.4Å; G489-K491 PolarHBondContact O-N 2.86Å; K491-Y493 PolarHBondContact O-N 2.87Å; K491-L501 HydrophobicContact CB-CB 3.49Å; K491-L501 VanDerWaalsContact CB-CB 3.49Å; K491-L501 HydrophobicContact CD-CB 4.03Å; K491-L501 HydrophobicContact CG-CB 4.37Å; K491-F502 CarbonylContact C-O 3.52Å; K491-F502 VanDerWaalsContact CA-O 3.25Å; K491-F502 WeakPolarHBondContact CA-O 3.35Å
492P82Confident85.6Confident72 Ų7277.7 Ų77.747%0.46840%0.401SS..  trans-72.78.2-169.2-18.134000116E490E490-P492 HydrophobicContact CB-CG 4.49Å
493Y87.4Confident85.7Confident76 Ų7673.6 Ų73.630%0.29839%0.391SS..EExtended strand (participates in β ladder)trans-12498.2-175.9-56.1-75.6000109.8K491 F502 Q504 L505K491-Y493 PolarHBondContact O-N 2.87Å; Y493-F502 WeakPolarHBondContact CB-O 3.37Å; Y493-F502 WeakPolarHBondContact CD2-O 3.46Å; Y493-F502 PolarHBondContact N-O 2.81Å; Y493-F502 VanDerWaalsContact N-O 3.14Å; Y493-F502 PolarHBondContact O-N 3.27Å; Y493-Q504 VanDerWaalsContact CD2-C 3.44Å; Y493-L505 HydrophobicContact CD1-CB 3.88Å; Y493-L505 HydrophobicContact CD1-CD1 4.03Å; Y493-L505 VanDerWaalsContact CD2-N 3.3Å; Y493-L505 HydrophobicContact CE1-CB 3.78Å; Y493-L505 HydrophobicContact CE1-CD1 4.45Å; Y493-L505 HydrophobicContact CE2-CB 4.44Å; Y493-L505 HydrophobicContact CG-CB 4.27Å
494E88Confident85.7Confident107 Ų10773.9 Ų73.950%0.539%0.392SS..EExtended strand (participates in β ladder)trans-84.2149.1177.9-177.2165.6-17400112.5L501 L508E494-L501 HydrophobicContact CB-CD2 3.61Å; E494-L501 HydrophobicContact CG-CD2 3.74Å; E494-L508 WeakPolarHBondContact O-CD1 3.45Å; E494-L508 WeakPolarHBondContact O-CD2 3.48Å
495C89.5Confident85.6Confident0 Ų075.5 Ų75.50%040%0.402CS..EExtended strand (participates in β ladder)trans-99.5104.1168.2-171.20000110.6E497 C498 G499 K500 F502 L508 H512C495-E497 PolarHBondContact O-N 3.04Å; C495-C498 PolarHBondContact O-N 3.32Å; C495-G499 PolarHBondContact O-N 2.89Å; C495-K500 HydrophobicContact CB-CB 4.47Å; C495-K500 PolarHBondContact N-O 3.18Å; C495-F502 HydrophobicContact CB-CE2 4.32Å; C495-L508 HydrophobicContact CB-CD1 3.49Å; C495-L508 VanDerWaalsContact CB-CD1 3.49Å; C495-H512 PolarHBondContact SG-NE2 3.26Å; C495-H512 VanDerWaalsContact SG-NE2 3.36Å
496N87.1Confident85.4Confident149 Ų14975.3 Ų75.380%0.79741%0.41SS*.THydrogen-bonded Turntrans-54.7-20.1-178.5-56.223.9000114.1
497E86.4Confident85.3Confident113 Ų11375.8 Ų75.853%0.52840%0.402SS..THydrogen-bonded Turntrans-84.9-15.3179.7-61.4-175.5-112.600114.1C495 H512 H515C495-E497 PolarHBondContact O-N 3.04Å; E497-H512 IonicContact OE1-ND1 3.1Å; E497-H515 IonicContact OE1-CG 3.25Å; E497-H515 VanDerWaalsContact OE2-CB 3.26Å; E497-H515 WeakPolarHBondContact OE2-CB 3.4Å; E497-H515 IonicContact OE2-CG 3.74Å; E497-H515 IonicContact OE2-ND1 3.03Å; E497-H515 PolarHBondContact OE2-ND1 3.36Å
498C87.5Confident85.4Confident52 Ų5273.3 Ų73.335%0.35139%0.391SS..THydrogen-bonded Turntrans-157.115.5179.367.70000116.6C495 K500 H511 H515C495-C498 PolarHBondContact O-N 3.32Å; C498-K500 PolarHBondContact O-N 3.44Å; C498-K500 VanDerWaalsContact O-N 3.07Å; C498-H511 PolarHBondContact SG-NE2 3.33Å; C498-H515 PolarHBondContact SG-NE2 3.46Å
499G84.3Confident85.4Confident41 Ų4173 Ų7342%0.42339%0.389SS..THydrogen-bonded Turntrans65.48.2178.200000115.4C495 L501C495-G499 PolarHBondContact O-N 2.89Å; G499-L501 PolarHBondContact O-N 2.68Å
500K85.9Confident85.4Confident119 Ų11973.5 Ų73.552%0.51738%0.382SS..EExtended strand (participates in β ladder)trans-75.8122.6-176.4-75.4178.2-173.2160.50110.9C495 C498 F502C495-K500 HydrophobicContact CB-CB 4.47Å; C495-K500 PolarHBondContact N-O 3.18Å; C498-K500 PolarHBondContact O-N 3.44Å; C498-K500 VanDerWaalsContact O-N 3.07Å; K500-F502 HydrophobicContact CB-CE2 3.68Å; K500-F502 HydrophobicContact CB-CZ 4.08Å; K500-F502 VanDerWaalsContact O-CD2 3.25Å; K500-F502 WeakPolarHBondContact O-CD2 3.49Å; K500-F502 WeakPolarHBondContact O-CE2 3.46Å
501L87.5Confident85.5Confident92 Ų9270.3 Ų70.348%0.48237%0.367SS..EExtended strand (participates in β ladder)trans-90.9137.2-179.3-52-179.4000111.9K491 E494 G499K491-L501 HydrophobicContact CB-CB 3.49Å; K491-L501 VanDerWaalsContact CB-CB 3.49Å; K491-L501 HydrophobicContact CD-CB 4.03Å; K491-L501 HydrophobicContact CG-CB 4.37Å; E494-L501 HydrophobicContact CB-CD2 3.61Å; E494-L501 HydrophobicContact CG-CD2 3.74Å; G499-L501 PolarHBondContact O-N 2.68Å
502F87.4Confident85.3Confident45 Ų4568 Ų6820%0.19736%0.357CS..EExtended strand (participates in β ladder)trans-126.4145.5179.1-62.5-93.7000111.9K491 Y493 C495 K500 Q504 L508 H511K491-F502 CarbonylContact C-O 3.52Å; K491-F502 VanDerWaalsContact CA-O 3.25Å; K491-F502 WeakPolarHBondContact CA-O 3.35Å; Y493-F502 WeakPolarHBondContact CB-O 3.37Å; Y493-F502 WeakPolarHBondContact CD2-O 3.46Å; Y493-F502 PolarHBondContact N-O 2.81Å; Y493-F502 VanDerWaalsContact N-O 3.14Å; Y493-F502 PolarHBondContact O-N 3.27Å; C495-F502 HydrophobicContact CB-CE2 4.32Å; K500-F502 HydrophobicContact CB-CE2 3.68Å; K500-F502 HydrophobicContact CB-CZ 4.08Å; K500-F502 VanDerWaalsContact O-CD2 3.25Å; K500-F502 WeakPolarHBondContact O-CD2 3.49Å; K500-F502 WeakPolarHBondContact O-CE2 3.46Å; F502-Q504 VanDerWaalsContact C-N 3.32Å; F502-L508 HydrophobicContact CB-CB 4.44Å; F502-L508 HydrophobicContact CD2-CB 4.25Å; F502-L508 HydrophobicContact CD2-CD1 3.74Å; F502-L508 HydrophobicContact CE2-CD1 4.03Å; F502-L508 HydrophobicContact CG-CB 4.4Å; F502-H511 HydrophobicContact CE1-CB 4.15Å; F502-H511 HydrophobicContact CE2-CB 4.2Å; F502-H511 AromaticContact CE2-CD2 3.27Å; F502-H511 WeakPolarHBondContact CE2-CD2 3.35Å; F502-H511 AromaticContact CE2-CG 3.99Å; F502-H511 HydrophobicContact CZ-CB 3.7Å; F502-H511 AromaticContact CZ-CD2 3.19Å; F502-H511 WeakPolarHBondContact CZ-CD2 3.24Å; F502-H511 AromaticContact CZ-CG 3.52Å; F502-H511 AromaticContact CZ-NE2 3.95Å
503S85Confident85.4Confident33 Ų3367.5 Ų67.523%0.23135%0.346CS..SBendtrans-80.5-10.1177.557.70000114.4R485 E490R485-S503 PolarHBondContact NH1-O 3.3Å; R485-S503 VanDerWaalsContact NH1-O 3.1Å; E490-S503 WeakPolarHBondContact O-CB 3.44Å
504Q84.1Confident85.2Confident30 Ų3067.2 Ų67.214%0.1435%0.353CS..SBendtrans-142.8133.6179.7-58.9179.45400111.3R482 Y493 F502 S506 Y507 L508R482-Q504 HydrophobicContact CG-CG 4.16Å; Y493-Q504 VanDerWaalsContact CD2-C 3.44Å; F502-Q504 VanDerWaalsContact C-N 3.32Å; Q504-S506 PolarHBondContact O-N 3.36Å; Q504-Y507 HydrophobicContact CB-CD2 3.84Å; Q504-Y507 HydrophobicContact CB-CE2 4.11Å; Q504-Y507 HydrophobicContact CB-CG 4.22Å; Q504-Y507 HydrophobicContact CG-CD2 4.2Å; Q504-Y507 HydrophobicContact CG-CE2 3.99Å; Q504-Y507 PolarHBondContact NE2-OH 3.08Å; Q504-Y507 VanDerWaalsContact NE2-OH 3.14Å; Q504-Y507 PolarHBondContact O-N 2.92Å; Q504-L508 PolarHBondContact O-N 3.01Å
505L80.9Confident84.9Confident96 Ų9665.2 Ų65.250%0.50334%0.343SS..Hα-helixtrans-54.4-35.9175.6-178.360.5000112.8Y493 Y507 L508 T509Y493-L505 HydrophobicContact CD1-CB 3.88Å; Y493-L505 HydrophobicContact CD1-CD1 4.03Å; Y493-L505 VanDerWaalsContact CD2-N 3.3Å; Y493-L505 HydrophobicContact CE1-CB 3.78Å; Y493-L505 HydrophobicContact CE1-CD1 4.45Å; Y493-L505 HydrophobicContact CE2-CB 4.44Å; Y493-L505 HydrophobicContact CG-CB 4.27Å; L505-Y507 VanDerWaalsContact C-N 3.28Å; L505-Y507 PolarHBondContact O-N 3.15Å; L505-L508 HydrophobicContact CD1-CD2 4.15Å; L505-L508 WeakPolarHBondContact O-CB 3.28Å; L505-L508 PolarHBondContact O-N 2.88Å; L505-L508 VanDerWaalsContact O-N 3.14Å; L505-T509 PolarHBondContact O-N 2.93Å; L505-T509 PolarHBondContact O-OG1 3.36Å
506S81.8Confident84.5Confident58 Ų5868.9 Ų68.941%0.40637%0.368SS..Hα-helixtrans-60.9-33.517751.10000113.4Q504 I510Q504-S506 PolarHBondContact O-N 3.36Å; S506-I510 WeakPolarHBondContact O-CD1 3.36Å; S506-I510 VanDerWaalsContact O-CG1 3.25Å; S506-I510 WeakPolarHBondContact O-CG1 3.21Å; S506-I510 PolarHBondContact O-N 3.31Å
507Y85.3Confident84.2Confident114 Ų11463.6 Ų63.645%0.44735%0.349SS..Hα-helixtrans-74.7-37.7175-58.8-26.3000111.1Q504 L505 I510 H511Q504-Y507 HydrophobicContact CB-CD2 3.84Å; Q504-Y507 HydrophobicContact CB-CE2 4.11Å; Q504-Y507 HydrophobicContact CB-CG 4.22Å; Q504-Y507 HydrophobicContact CG-CD2 4.2Å; Q504-Y507 HydrophobicContact CG-CE2 3.99Å; Q504-Y507 PolarHBondContact NE2-OH 3.08Å; Q504-Y507 VanDerWaalsContact NE2-OH 3.14Å; Q504-Y507 PolarHBondContact O-N 2.92Å; L505-Y507 VanDerWaalsContact C-N 3.28Å; L505-Y507 PolarHBondContact O-N 3.15Å; Y507-I510 PolarHBondContact O-N 2.93Å; Y507-H511 WeakPolarHBondContact O-CB 3.46Å; Y507-H511 PolarHBondContact O-N 3.46Å
508L86.9Confident84Confident17 Ų1762.1 Ų62.19%0.08935%0.348CS..Hα-helixtrans-60.5-48.8171.5-177.766.6000111.6E494 C495 F502 Q504 L505 I510 H511 H512E494-L508 WeakPolarHBondContact O-CD1 3.45Å; E494-L508 WeakPolarHBondContact O-CD2 3.48Å; C495-L508 HydrophobicContact CB-CD1 3.49Å; C495-L508 VanDerWaalsContact CB-CD1 3.49Å; F502-L508 HydrophobicContact CB-CB 4.44Å; F502-L508 HydrophobicContact CD2-CB 4.25Å; F502-L508 HydrophobicContact CD2-CD1 3.74Å; F502-L508 HydrophobicContact CE2-CD1 4.03Å; F502-L508 HydrophobicContact CG-CB 4.4Å; Q504-L508 PolarHBondContact O-N 3.01Å; L505-L508 HydrophobicContact CD1-CD2 4.15Å; L505-L508 WeakPolarHBondContact O-CB 3.28Å; L505-L508 PolarHBondContact O-N 2.88Å; L505-L508 VanDerWaalsContact O-N 3.14Å; L508-I510 PolarHBondContact O-N 2.97Å; L508-H511 CarbonylContact O-C 3.56Å; L508-H511 WeakPolarHBondContact O-CA 3.39Å; L508-H511 WeakPolarHBondContact O-CB 3.49Å; L508-H511 PolarHBondContact O-N 2.68Å; L508-H512 VanDerWaalsContact CD1-NE2 3.34Å; L508-H512 WeakPolarHBondContact CD1-NE2 3.46Å; L508-H512 PolarHBondContact O-CD2 3.23Å; L508-H512 PolarHBondContact O-N 2.75Å
509T83Confident84Confident74 Ų7463.8 Ų63.845%0.45435%0.349SS..Hα-helixtrans-59.8-32.8176.8-45.20000112.5L505L505-T509 PolarHBondContact O-N 2.93Å; L505-T509 PolarHBondContact O-OG1 3.36Å
510I82.4Confident84Confident52 Ų5265.1 Ų65.127%0.26735%0.35SS..Hα-helixtrans-75.1-34.7174.1-70.3167.5000111S506 Y507 L508 R513 Q532S506-I510 WeakPolarHBondContact O-CD1 3.36Å; S506-I510 VanDerWaalsContact O-CG1 3.25Å; S506-I510 WeakPolarHBondContact O-CG1 3.21Å; S506-I510 PolarHBondContact O-N 3.31Å; Y507-I510 PolarHBondContact O-N 2.93Å; L508-I510 PolarHBondContact O-N 2.97Å; I510-R513 VanDerWaalsContact O-CB 3.32Å; I510-R513 WeakPolarHBondContact O-CB 3.45Å; I510-R513 PolarHBondContact O-N 2.88Å; I510-Q532 HydrophobicContact CG2-CG 3.86Å
511H86.5Confident84.1Confident23 Ų2363 Ų6311%0.10634%0.339CS..Hα-helixtrans-69.4-38176.3179.133.2000113.2C498 F502 Y507 L508 R513 T514 H515C498-H511 PolarHBondContact SG-NE2 3.33Å; F502-H511 HydrophobicContact CE1-CB 4.15Å; F502-H511 HydrophobicContact CE2-CB 4.2Å; F502-H511 AromaticContact CE2-CD2 3.27Å; F502-H511 WeakPolarHBondContact CE2-CD2 3.35Å; F502-H511 AromaticContact CE2-CG 3.99Å; F502-H511 HydrophobicContact CZ-CB 3.7Å; F502-H511 AromaticContact CZ-CD2 3.19Å; F502-H511 WeakPolarHBondContact CZ-CD2 3.24Å; F502-H511 AromaticContact CZ-CG 3.52Å; F502-H511 AromaticContact CZ-NE2 3.95Å; Y507-H511 WeakPolarHBondContact O-CB 3.46Å; Y507-H511 PolarHBondContact O-N 3.46Å; L508-H511 CarbonylContact O-C 3.56Å; L508-H511 WeakPolarHBondContact O-CA 3.39Å; L508-H511 WeakPolarHBondContact O-CB 3.49Å; L508-H511 PolarHBondContact O-N 2.68Å; H511-R513 PolarHBondContact O-N 3.11Å; H511-T514 PolarHBondContact CE1-OG1 3.25Å; H511-T514 PolarHBondContact ND1-OG1 3.17Å; H511-T514 PolarHBondContact O-N 3.1Å; H511-T514 PolarHBondContact O-OG1 2.82Å; H511-H515 AromaticContact CE1-CD2 3.64Å; H511-H515 AromaticContact CE1-NE2 3.23Å; H511-H515 PolarHBondContact CE1-NE2 3.43Å; H511-H515 AromaticContact NE2-CD2 3.91Å; H511-H515 AromaticContact NE2-NE2 3.31Å; H511-H515 PolarHBondContact NE2-NE2 3.45Å
512H81.6Confident84.1Confident65 Ų6564.1 Ų64.130%0.30134%0.342SS..Hα-helixtrans-58.9-17.1174.4-78.1-127.6000113.1C495 E497 L508 S516C495-H512 PolarHBondContact SG-NE2 3.26Å; C495-H512 VanDerWaalsContact SG-NE2 3.36Å; E497-H512 IonicContact OE1-ND1 3.1Å; L508-H512 VanDerWaalsContact CD1-NE2 3.34Å; L508-H512 WeakPolarHBondContact CD1-NE2 3.46Å; L508-H512 PolarHBondContact O-CD2 3.23Å; L508-H512 PolarHBondContact O-N 2.75Å; H512-S516 PolarHBondContact O-N 2.92Å; H512-S516 VanDerWaalsContact O-N 3.07Å; H512-S516 PolarHBondContact O-OG 2.97Å
513R85.6Confident84.3Confident61 Ų6162 Ų6223%0.2333%0.333CS..Hα-helixtrans-74.6-25.5171.4-56.5177.5-177.1-170-7.6113.3I510 H511 H515 G517 V518 Y521 Y531I510-R513 VanDerWaalsContact O-CB 3.32Å; I510-R513 WeakPolarHBondContact O-CB 3.45Å; I510-R513 PolarHBondContact O-N 2.88Å; H511-R513 PolarHBondContact O-N 3.11Å; R513-H515 VanDerWaalsContact C-N 3.33Å; R513-G517 CarbonylContact O-C 3.59Å; R513-G517 WeakPolarHBondContact O-CA 3.49Å; R513-G517 PolarHBondContact O-N 3.02Å; R513-G517 VanDerWaalsContact O-N 3.14Å; R513-V518 PolarHBondContact O-N 3.43Å; R513-Y521 PolarHBondContact NH1-OH 2.65Å; R513-Y531 HydrophobicContact CB-CD1 3.88Å; R513-Y531 PolarHBondContact NH1-O 2.91Å; R513-Y531 WeakPolarHBondContact O-CE1 3.48Å
514T83Confident84.4Confident71 Ų7164.8 Ų64.844%0.43635%0.352SS..Hα-helixtrans-77.1-23.417466.70000112.3H511 Y531H511-T514 PolarHBondContact CE1-OG1 3.25Å; H511-T514 PolarHBondContact ND1-OG1 3.17Å; H511-T514 PolarHBondContact O-N 3.1Å; H511-T514 PolarHBondContact O-OG1 2.82Å; T514-Y531 HydrophobicContact CG2-CD2 4.35Å; T514-Y531 HydrophobicContact CG2-CE2 4.26Å
515H81.8Confident84.6Confident65 Ų6567.5 Ų67.530%0.30137%0.365SS..Hα-helixtrans-79.3-58.9172.7-75.2-78.9000111.7E497 C498 H511 R513 G517E497-H515 IonicContact OE1-CG 3.25Å; E497-H515 VanDerWaalsContact OE2-CB 3.26Å; E497-H515 WeakPolarHBondContact OE2-CB 3.4Å; E497-H515 IonicContact OE2-CG 3.74Å; E497-H515 IonicContact OE2-ND1 3.03Å; E497-H515 PolarHBondContact OE2-ND1 3.36Å; C498-H515 PolarHBondContact SG-NE2 3.46Å; H511-H515 AromaticContact CE1-CD2 3.64Å; H511-H515 AromaticContact CE1-NE2 3.23Å; H511-H515 PolarHBondContact CE1-NE2 3.43Å; H511-H515 AromaticContact NE2-CD2 3.91Å; H511-H515 AromaticContact NE2-NE2 3.31Å; H511-H515 PolarHBondContact NE2-NE2 3.45Å; R513-H515 VanDerWaalsContact C-N 3.33Å; H515-G517 PolarHBondContact O-N 3.03Å
516S81.1Confident84.9Confident76 Ų7665.3 Ų65.353%0.53136%0.358SS..SBendtrans-67.4-4.5178.355.40000114.6H512 V518H512-S516 PolarHBondContact O-N 2.92Å; H512-S516 VanDerWaalsContact O-N 3.07Å; H512-S516 PolarHBondContact O-OG 2.97Å; S516-V518 WeakPolarHBondContact O-CG2 3.38Å; S516-V518 PolarHBondContact O-N 3.3Å
517G80.7Confident85Confident38 Ų3864.6 Ų64.639%0.39236%0.359SS..  trans67.4-8.9-178.700000115.4R513 H515 K519R513-G517 CarbonylContact O-C 3.59Å; R513-G517 WeakPolarHBondContact O-CA 3.49Å; R513-G517 PolarHBondContact O-N 3.02Å; R513-G517 VanDerWaalsContact O-N 3.14Å; H515-G517 PolarHBondContact O-N 3.03Å; G517-K519 PolarHBondContact O-N 3.39Å
518V82.6Confident85Confident82 Ų8265 Ų6550%0.49736%0.363SS..  trans-65.7119.8-173.2-177.40000110.9R513 S516 P520 Y531R513-V518 PolarHBondContact O-N 3.43Å; S516-V518 WeakPolarHBondContact O-CG2 3.38Å; S516-V518 PolarHBondContact O-N 3.3Å; V518-P520 HydrophobicContact CG1-CG 4.15Å; V518-P520 WeakPolarHBondContact O-CD 3.36Å; V518-Y531 WeakPolarHBondContact O-CD1 3.31Å
519K86.3Confident85Confident88 Ų8867 Ų6738%0.38338%0.376SS..  trans-114.586179.4-69.8163.3-172.3169.50109.9G517 Y521 T529 F530 Y531G517-K519 PolarHBondContact O-N 3.39Å; K519-Y521 PolarHBondContact O-N 3.08Å; K519-T529 VanDerWaalsContact CD-OG1 3.28Å; K519-T529 WeakPolarHBondContact CD-OG1 3.38Å; K519-F530 CarbonylContact C-O 3.6Å; K519-F530 VanDerWaalsContact C-O 3.25Å; K519-F530 WeakPolarHBondContact CA-O 3.39Å; K519-Y531 HydrophobicContact CB-CD1 4.39Å; K519-Y531 HydrophobicContact CD-CE1 4.18Å; K519-Y531 VanDerWaalsContact CE-CZ 3.44Å; K519-Y531 VanDerWaalsContact CE-OH 3.26Å; K519-Y531 WeakPolarHBondContact CE-OH 3.33Å; K519-Y531 HydrophobicContact CG-CD1 3.49Å; K519-Y531 VanDerWaalsContact CG-CD1 3.49Å; K519-Y531 HydrophobicContact CG-CE1 3.32Å; K519-Y531 HydrophobicContact CG-CE2 4.45Å; K519-Y531 HydrophobicContact CG-CG 4.13Å
520P84.1Confident85.2Confident68 Ų6865.7 Ų65.744%0.44236%0.364SS..  trans-70.9-6.6-165.6-17.230.9000115.7V518V518-P520 HydrophobicContact CG1-CG 4.15Å; V518-P520 WeakPolarHBondContact O-CD 3.36Å
521Y88.1Confident85.2Confident74 Ų7466.9 Ų66.929%0.2937%0.366SS..EExtended strand (participates in β ladder)trans-117.7100.8-170.8-51.6-72.9000110.3R513 K519 T529 F530 Y531 N533R513-Y521 PolarHBondContact NH1-OH 2.65Å; K519-Y521 PolarHBondContact O-N 3.08Å; Y521-T529 CarbonylContact O-C 3.52Å; Y521-T529 WeakPolarHBondContact O-CA 3.22Å; Y521-F530 WeakPolarHBondContact CD2-O 3.48Å; Y521-F530 PolarHBondContact N-O 3.46Å; Y521-F530 PolarHBondContact O-N 3.04Å; Y521-Y531 WeakPolarHBondContact CE2-O 3.12Å; Y521-N533 HydrophobicContact CD1-CB 3.83Å; Y521-N533 HydrophobicContact CD2-CB 4.39Å; Y521-N533 HydrophobicContact CE1-CB 3.85Å; Y521-N533 HydrophobicContact CE2-CB 4.37Å; Y521-N533 VanDerWaalsContact CE2-N 3.33Å; Y521-N533 HydrophobicContact CG-CB 4.12Å
522E88.9Confident85Confident116 Ų11669.8 Ų69.854%0.54238%0.379SS..EExtended strand (participates in β ladder)trans-90.9146179.9-167.3173152.800113T529 L536 R540E522-T529 HydrophobicContact CB-CG2 4.07Å; E522-T529 HydrophobicContact CG-CG2 3.88Å; E522-L536 VanDerWaalsContact O-CD2 3.24Å; E522-L536 WeakPolarHBondContact O-CD2 3.45Å; E522-R540 PolarHBondContact O-NH2 2.8Å
523C90.6Very high85.1Confident0 Ų070.5 Ų70.50%039%0.385CS..  trans-91.4103.9168.6-170.40000110.7E525 C526 G527 K528 F530 L536 H543C523-E525 PolarHBondContact O-N 3.2Å; C523-C526 PolarHBondContact O-N 3.4Å; C523-G527 WeakPolarHBondContact O-CA 3.4Å; C523-G527 PolarHBondContact O-N 2.89Å; C523-K528 WeakPolarHBondContact CB-O 3.38Å; C523-K528 PolarHBondContact N-O 2.88Å; C523-F530 HydrophobicContact CB-CE2 4.43Å; C523-L536 HydrophobicContact CB-CD1 3.58Å; C523-H543 PolarHBondContact SG-NE2 3.02Å; C523-H543 VanDerWaalsContact SG-NE2 3.4Å
524S87.9Confident85.1Confident92 Ų9271.1 Ų71.164%0.64340%0.399SS*.THydrogen-bonded Turntrans-54.6-14.6174.948.50000115.1
525E86.8Confident85.2Confident87 Ų8768.6 Ų68.641%0.40739%0.386SS..THydrogen-bonded Turntrans-95.7-12.7-178.1-62.5155.6-106.900112.7C523 R540 H543C523-E525 PolarHBondContact O-N 3.2Å; E525-R540 IonicContact OE1-NH1 2.68Å; E525-H543 WeakPolarHBondContact OE2-CB 3.44Å; E525-H543 IonicContact OE2-CD2 3.59Å; E525-H543 PolarHBondContact OE2-CD2 2.87Å; E525-H543 IonicContact OE2-CG 3.25Å
526C87.9Confident85.5Confident51 Ų5165.9 Ų65.935%0.34537%0.373SS..THydrogen-bonded Turntrans-159.813.8179.969.80000116.7C523 K528 H539 H543C523-C526 PolarHBondContact O-N 3.4Å; C526-K528 PolarHBondContact O-N 3.36Å; C526-H539 PolarHBondContact SG-NE2 3.17Å; C526-H543 VanDerWaalsContact SG-CE1 3.53Å; C526-H543 PolarHBondContact SG-NE2 2.99Å
527G84.4Confident85.7Confident42 Ų4265.5 Ų65.543%0.43337%0.369SS..  trans67.40.3179.700000115.9C523 T529C523-G527 WeakPolarHBondContact O-CA 3.4Å; C523-G527 PolarHBondContact O-N 2.89Å; G527-T529 PolarHBondContact O-N 2.83Å
528K85.9Confident85.9Confident124 Ų12469.5 Ų69.554%0.53937%0.373SS..  trans-73123.6-176.3-71.9176-176.1166.80111.2C523 C526 F530C523-K528 WeakPolarHBondContact CB-O 3.38Å; C523-K528 PolarHBondContact N-O 2.88Å; C526-K528 PolarHBondContact O-N 3.36Å; K528-F530 HydrophobicContact CB-CE2 3.9Å; K528-F530 HydrophobicContact CB-CZ 4.12Å; K528-F530 WeakPolarHBondContact O-CD2 3.42Å; K528-F530 WeakPolarHBondContact O-CE2 3.46Å
529T86.8Confident86.2Confident58 Ų5866.6 Ų66.636%0.35635%0.354SS..EExtended strand (participates in β ladder)trans-100.2144.1-176.954.70000112.5K519 Y521 E522 G527K519-T529 VanDerWaalsContact CD-OG1 3.28Å; K519-T529 WeakPolarHBondContact CD-OG1 3.38Å; Y521-T529 CarbonylContact O-C 3.52Å; Y521-T529 WeakPolarHBondContact O-CA 3.22Å; E522-T529 HydrophobicContact CB-CG2 4.07Å; E522-T529 HydrophobicContact CG-CG2 3.88Å; G527-T529 PolarHBondContact O-N 2.83Å
530F86.6Confident86.1Confident47 Ų4766.5 Ų66.521%0.20635%0.351CS..EExtended strand (participates in β ladder)trans-130.9148-174.8-61.9-89.5000112.8K519 Y521 C523 K528 Q532 A535 L536 H539K519-F530 CarbonylContact C-O 3.6Å; K519-F530 VanDerWaalsContact C-O 3.25Å; K519-F530 WeakPolarHBondContact CA-O 3.39Å; Y521-F530 WeakPolarHBondContact CD2-O 3.48Å; Y521-F530 PolarHBondContact N-O 3.46Å; Y521-F530 PolarHBondContact O-N 3.04Å; C523-F530 HydrophobicContact CB-CE2 4.43Å; K528-F530 HydrophobicContact CB-CE2 3.9Å; K528-F530 HydrophobicContact CB-CZ 4.12Å; K528-F530 WeakPolarHBondContact O-CD2 3.42Å; K528-F530 WeakPolarHBondContact O-CE2 3.46Å; F530-Q532 VanDerWaalsContact C-N 3.33Å; F530-Q532 PolarHBondContact O-N 3.04Å; F530-A535 HydrophobicContact CB-CB 4.26Å; F530-A535 HydrophobicContact CD1-CB 3.83Å; F530-A535 HydrophobicContact CG-CB 4.31Å; F530-L536 HydrophobicContact CB-CB 4.42Å; F530-L536 HydrophobicContact CD2-CB 4Å; F530-L536 HydrophobicContact CD2-CD1 3.97Å; F530-L536 HydrophobicContact CE2-CD1 4.13Å; F530-L536 HydrophobicContact CG-CB 4.35Å; F530-H539 HydrophobicContact CE1-CB 4.14Å; F530-H539 HydrophobicContact CE2-CB 3.97Å; F530-H539 AromaticContact CE2-CD2 3.34Å; F530-H539 WeakPolarHBondContact CE2-CD2 3.2Å; F530-H539 AromaticContact CE2-CG 3.8Å; F530-H539 HydrophobicContact CZ-CB 3.56Å; F530-H539 AromaticContact CZ-CD2 3.32Å; F530-H539 WeakPolarHBondContact CZ-CD2 3.38Å; F530-H539 AromaticContact CZ-CG 3.36Å; F530-H539 AromaticContact CZ-NE2 3.99Å
531Y81.5Confident86.2Confident77 Ų7766.4 Ų66.430%0.30234%0.342SS..SBendtrans-72.5-21.8175.9-59-63.7000114R513 T514 V518 K519 Y521R513-Y531 HydrophobicContact CB-CD1 3.88Å; R513-Y531 PolarHBondContact NH1-O 2.91Å; R513-Y531 WeakPolarHBondContact O-CE1 3.48Å; T514-Y531 HydrophobicContact CG2-CD2 4.35Å; T514-Y531 HydrophobicContact CG2-CE2 4.26Å; V518-Y531 WeakPolarHBondContact O-CD1 3.31Å; K519-Y531 HydrophobicContact CB-CD1 4.39Å; K519-Y531 HydrophobicContact CD-CE1 4.18Å; K519-Y531 VanDerWaalsContact CE-CZ 3.44Å; K519-Y531 VanDerWaalsContact CE-OH 3.26Å; K519-Y531 WeakPolarHBondContact CE-OH 3.33Å; K519-Y531 HydrophobicContact CG-CD1 3.49Å; K519-Y531 VanDerWaalsContact CG-CD1 3.49Å; K519-Y531 HydrophobicContact CG-CE1 3.32Å; K519-Y531 HydrophobicContact CG-CE2 4.45Å; K519-Y531 HydrophobicContact CG-CG 4.13Å; Y521-Y531 WeakPolarHBondContact CE2-O 3.12Å
532Q82.7Confident86Confident83 Ų8368.5 Ų68.539%0.38836%0.357SS..SBendtrans-136139.7-177.2-58.2-179.221.200111.5I510 F530 S534 A535 L536I510-Q532 HydrophobicContact CG2-CG 3.86Å; F530-Q532 VanDerWaalsContact C-N 3.33Å; F530-Q532 PolarHBondContact O-N 3.04Å; Q532-S534 VanDerWaalsContact C-N 3.28Å; Q532-S534 WeakPolarHBondContact CB-OG 3.36Å; Q532-S534 PolarHBondContact O-N 3.11Å; Q532-S534 PolarHBondContact OE1-OG 2.65Å; Q532-A535 WeakPolarHBondContact O-CB 3.41Å; Q532-A535 PolarHBondContact O-N 3Å; Q532-A535 VanDerWaalsContact O-N 3.11Å; Q532-L536 PolarHBondContact O-N 3.29Å
533N84.1Confident85.7Confident81 Ų8166.8 Ų66.843%0.43335%0.349SS..Hα-helixtrans-62.9-34.4176.8-168.831.3000112.4Y521 A535 L536 C537Y521-N533 HydrophobicContact CD1-CB 3.83Å; Y521-N533 HydrophobicContact CD2-CB 4.39Å; Y521-N533 HydrophobicContact CE1-CB 3.85Å; Y521-N533 HydrophobicContact CE2-CB 4.37Å; Y521-N533 VanDerWaalsContact CE2-N 3.33Å; Y521-N533 HydrophobicContact CG-CB 4.12Å; N533-A535 PolarHBondContact O-N 3.1Å; N533-L536 WeakPolarHBondContact O-CB 3.42Å; N533-L536 PolarHBondContact O-N 3.42Å; N533-L536 VanDerWaalsContact O-N 3.08Å; N533-C537 PolarHBondContact O-N 2.91Å; N533-C537 PolarHBondContact O-SG 3.44Å
534S84.4Confident85.2Confident73 Ų7373.6 Ų73.651%0.5138%0.378SS..Hα-helixtrans-54.3-38.2172.9530000113Q532 R538Q532-S534 VanDerWaalsContact C-N 3.28Å; Q532-S534 WeakPolarHBondContact CB-OG 3.36Å; Q532-S534 PolarHBondContact O-N 3.11Å; Q532-S534 PolarHBondContact OE1-OG 2.65Å; S534-R538 WeakPolarHBondContact O-CB 3.39Å; S534-R538 PolarHBondContact O-N 3Å; S534-R538 VanDerWaalsContact O-N 3.15Å
535A86Confident84.9Confident19 Ų1971.4 Ų71.416%0.15737%0.37CS..Hα-helixtrans-72.7-39.4176.500000111.7F530 Q532 N533 R538 H539F530-A535 HydrophobicContact CB-CB 4.26Å; F530-A535 HydrophobicContact CD1-CB 3.83Å; F530-A535 HydrophobicContact CG-CB 4.31Å; Q532-A535 WeakPolarHBondContact O-CB 3.41Å; Q532-A535 PolarHBondContact O-N 3Å; Q532-A535 VanDerWaalsContact O-N 3.11Å; N533-A535 PolarHBondContact O-N 3.1Å; A535-R538 PolarHBondContact O-N 3.13Å; A535-H539 WeakPolarHBondContact O-CB 3.45Å; A535-H539 PolarHBondContact O-N 3.04Å
536L88.6Confident84.6Confident8 Ų870.8 Ų70.84%0.04237%0.367CS..Hα-helixtrans-63.1-49.5173.2173.361.3000111.9E522 C523 F530 Q532 N533 R538 H539 R540E522-L536 VanDerWaalsContact O-CD2 3.24Å; E522-L536 WeakPolarHBondContact O-CD2 3.45Å; C523-L536 HydrophobicContact CB-CD1 3.58Å; F530-L536 HydrophobicContact CB-CB 4.42Å; F530-L536 HydrophobicContact CD2-CB 4Å; F530-L536 HydrophobicContact CD2-CD1 3.97Å; F530-L536 HydrophobicContact CE2-CD1 4.13Å; F530-L536 HydrophobicContact CG-CB 4.35Å; Q532-L536 PolarHBondContact O-N 3.29Å; N533-L536 WeakPolarHBondContact O-CB 3.42Å; N533-L536 PolarHBondContact O-N 3.42Å; N533-L536 VanDerWaalsContact O-N 3.08Å; L536-R538 VanDerWaalsContact C-N 3.28Å; L536-R538 PolarHBondContact O-N 3.36Å; L536-H539 WeakPolarHBondContact O-CA 3.5Å; L536-H539 WeakPolarHBondContact O-CB 3.35Å; L536-H539 PolarHBondContact O-N 2.71Å; L536-R540 HydrophobicContact CD1-CG 4.11Å; L536-R540 PolarHBondContact O-N 3.08Å
537C84.7Confident84.4Confident67 Ų6774.2 Ų74.245%0.45338%0.376SS..Hα-helixtrans-57.2-42.6177.1-660000111.6N533 H539N533-C537 PolarHBondContact O-N 2.91Å; N533-C537 PolarHBondContact O-SG 3.44Å; C537-H539 VanDerWaalsContact C-N 3.33Å
538R85.3Confident84.3Confident122 Ų12275.7 Ų75.746%0.4638%0.379SS..Hα-helixtrans-65.8-33.9173.5175.5175.556.5-176.4-2.6112.7S534 A535 L536 R541 Q560S534-R538 WeakPolarHBondContact O-CB 3.39Å; S534-R538 PolarHBondContact O-N 3Å; S534-R538 VanDerWaalsContact O-N 3.15Å; A535-R538 PolarHBondContact O-N 3.13Å; L536-R538 VanDerWaalsContact C-N 3.28Å; L536-R538 PolarHBondContact O-N 3.36Å; R538-R541 WeakPolarHBondContact O-CB 3.34Å; R538-Q560 HydrophobicContact CG-CG 4.37Å
539H87.7Confident84.4Confident22 Ų2272.8 Ų72.810%0.10236%0.364CS..Hα-helixtrans-70.8-42178.1177.149.9000112.6C526 F530 A535 L536 C537 R541 I542 H543C526-H539 PolarHBondContact SG-NE2 3.17Å; F530-H539 HydrophobicContact CE1-CB 4.14Å; F530-H539 HydrophobicContact CE2-CB 3.97Å; F530-H539 AromaticContact CE2-CD2 3.34Å; F530-H539 WeakPolarHBondContact CE2-CD2 3.2Å; F530-H539 AromaticContact CE2-CG 3.8Å; F530-H539 HydrophobicContact CZ-CB 3.56Å; F530-H539 AromaticContact CZ-CD2 3.32Å; F530-H539 WeakPolarHBondContact CZ-CD2 3.38Å; F530-H539 AromaticContact CZ-CG 3.36Å; F530-H539 AromaticContact CZ-NE2 3.99Å; A535-H539 WeakPolarHBondContact O-CB 3.45Å; A535-H539 PolarHBondContact O-N 3.04Å; L536-H539 WeakPolarHBondContact O-CA 3.5Å; L536-H539 WeakPolarHBondContact O-CB 3.35Å; L536-H539 PolarHBondContact O-N 2.71Å; C537-H539 VanDerWaalsContact C-N 3.33Å; H539-R541 PolarHBondContact O-N 3.4Å; H539-R541 VanDerWaalsContact O-N 3.13Å; H539-I542 VanDerWaalsContact O-CB 3.25Å; H539-I542 WeakPolarHBondContact O-CB 3.48Å; H539-I542 WeakPolarHBondContact O-CG1 3.47Å; H539-I542 PolarHBondContact O-N 3.16Å; H539-H543 AromaticContact CE1-NE2 3.88Å; H539-H543 AromaticContact NE2-NE2 3.5Å; H539-H543 PolarHBondContact NE2-NE2 2.9Å
540R85.1Confident84.4Confident86 Ų8674.9 Ų74.933%0.32537%0.37SS..Hα-helixtrans-58.2-26.8177.9-68.2-175.2-174.6-136.50.4113.4E522 E525 L536 I542 H543 K544E522-R540 PolarHBondContact O-NH2 2.8Å; E525-R540 IonicContact OE1-NH1 2.68Å; L536-R540 HydrophobicContact CD1-CG 4.11Å; L536-R540 PolarHBondContact O-N 3.08Å; R540-I542 PolarHBondContact O-N 3.07Å; R540-H543 PolarHBondContact O-N 3Å; R540-K544 PolarHBondContact O-N 3.23Å
541R86.1Confident84.6Confident66 Ų6672.7 Ų72.725%0.24936%0.361CS..Hα-helixtrans-57.4-26.7170.5-63.5-172.1175.4172.8-2113.8R538 H539 G545 E546 Y549 S559R538-R541 WeakPolarHBondContact O-CB 3.34Å; H539-R541 PolarHBondContact O-N 3.4Å; H539-R541 VanDerWaalsContact O-N 3.13Å; R541-G545 CarbonylContact O-C 3.52Å; R541-G545 WeakPolarHBondContact O-CA 3.22Å; R541-G545 PolarHBondContact O-N 2.8Å; R541-G545 VanDerWaalsContact O-N 3.07Å; R541-E546 HydrophobicContact CB-CB 4Å; R541-E546 HydrophobicContact CG-CB 4.07Å; R541-E546 PolarHBondContact O-N 2.89Å; R541-Y549 PolarHBondContact NH1-OH 3.13Å; R541-S559 PolarHBondContact NH1-O 3.35Å
542I83.6Confident84.8Confident118 Ų11877.9 Ų77.961%0.60538%0.381SS*.Hα-helixtrans-69.4-44.9179.1-57.2-179.1000110.3H539 R540 G545H539-I542 VanDerWaalsContact O-CB 3.25Å; H539-I542 WeakPolarHBondContact O-CB 3.48Å; H539-I542 WeakPolarHBondContact O-CG1 3.47Å; H539-I542 PolarHBondContact O-N 3.16Å; R540-I542 PolarHBondContact O-N 3.07Å; I542-G545 PolarHBondContact O-N 3.2Å
543H82.7Confident85Confident79 Ų7977.8 Ų77.837%0.36638%0.382SS..Hα-helixtrans-65.8-45.4179.5-60.3-55.1000112C523 E525 C526 H539 R540 G545C523-H543 PolarHBondContact SG-NE2 3.02Å; C523-H543 VanDerWaalsContact SG-NE2 3.4Å; E525-H543 WeakPolarHBondContact OE2-CB 3.44Å; E525-H543 IonicContact OE2-CD2 3.59Å; E525-H543 PolarHBondContact OE2-CD2 2.87Å; E525-H543 IonicContact OE2-CG 3.25Å; C526-H543 VanDerWaalsContact SG-CE1 3.53Å; C526-H543 PolarHBondContact SG-NE2 2.99Å; H539-H543 AromaticContact CE1-NE2 3.88Å; H539-H543 AromaticContact NE2-NE2 3.5Å; H539-H543 PolarHBondContact NE2-NE2 2.9Å; R540-H543 PolarHBondContact O-N 3Å; H543-G545 PolarHBondContact O-N 3.33Å
544K80.8Confident85.2Confident143 Ų14376.3 Ų76.362%0.62238%0.378SS*.THydrogen-bonded Turntrans-75.6-6.1176.9-66.7-174.2171.7-165.50115R540 E546R540-K544 PolarHBondContact O-N 3.23Å; K544-E546 HydrophobicContact CB-CG 3.88Å; K544-E546 HydrophobicContact CD-CG 4.17Å; K544-E546 WeakPolarHBondContact CD-OE1 3.29Å; K544-E546 IonicContact NZ-OE1 3.82Å; K544-E546 PolarHBondContact NZ-OE1 2.66Å; K544-E546 PolarHBondContact O-N 3.35Å; K544-E546 VanDerWaalsContact O-N 3.15Å
545G80.1Confident85.1Confident46 Ų4674.6 Ų74.647%0.47437%0.372SS..THydrogen-bonded Turntrans65.48.5-172.100000115.6R541 I542 H543 K547R541-G545 CarbonylContact O-C 3.52Å; R541-G545 WeakPolarHBondContact O-CA 3.22Å; R541-G545 PolarHBondContact O-N 2.8Å; R541-G545 VanDerWaalsContact O-N 3.07Å; I542-G545 PolarHBondContact O-N 3.2Å; H543-G545 PolarHBondContact O-N 3.33Å; G545-K547 PolarHBondContact O-N 3.39Å; G545-K547 VanDerWaalsContact O-N 3.16Å
546E81.2Confident85.1Confident75 Ų7579.6 Ų79.635%0.3539%0.39SS..  trans-57.2115-176.6-75.7177.3-166.100111.5R541 K544R541-E546 HydrophobicContact CB-CB 4Å; R541-E546 HydrophobicContact CG-CB 4.07Å; R541-E546 PolarHBondContact O-N 2.89Å; K544-E546 HydrophobicContact CB-CG 3.88Å; K544-E546 HydrophobicContact CD-CG 4.17Å; K544-E546 WeakPolarHBondContact CD-OE1 3.29Å; K544-E546 IonicContact NZ-OE1 3.82Å; K544-E546 PolarHBondContact NZ-OE1 2.66Å; K544-E546 PolarHBondContact O-N 3.35Å; K544-E546 VanDerWaalsContact O-N 3.15Å
547K83.1Confident85Confident122 Ų12284.2 Ų84.253%0.5341%0.41SS..  trans-124.575176-67.6168.4-176.9174.90111.1G545 Y549 F557 F558G545-K547 PolarHBondContact O-N 3.39Å; G545-K547 VanDerWaalsContact O-N 3.16Å; K547-Y549 PolarHBondContact O-N 2.45Å; K547-F557 HydrophobicContact CB-CB 3.65Å; K547-F557 HydrophobicContact CD-CB 4.08Å; K547-F558 CarbonylContact C-O 3.6Å; K547-F558 VanDerWaalsContact CA-O 3.27Å; K547-F558 WeakPolarHBondContact CA-O 3.28Å
548P83.8Confident85.1Confident74 Ų7483.1 Ų83.148%0.48140%0.398SS..  trans-74.33.8-165.8-17.933.6000116.3
549Y86.8Confident85Confident62 Ų6279 Ų7924%0.24339%0.388CS..EExtended strand (participates in β ladder)trans-122.5104.3-173.1-50.4-74000110.1R541 K547 F557 F558 M561R541-Y549 PolarHBondContact NH1-OH 3.13Å; K547-Y549 PolarHBondContact O-N 2.45Å; Y549-F557 CarbonylContact O-C 3.58Å; Y549-F557 WeakPolarHBondContact O-CA 3.26Å; Y549-F558 WeakPolarHBondContact CD2-O 3.2Å; Y549-F558 PolarHBondContact N-O 3.17Å; Y549-F558 PolarHBondContact O-N 2.95Å; Y549-M561 HydrophobicContact CD1-CB 4.05Å; Y549-M561 HydrophobicContact CD1-CE 3.61Å; Y549-M561 HydrophobicContact CD1-SD 4.02Å; Y549-M561 VanDerWaalsContact CD2-N 3.3Å; Y549-M561 HydrophobicContact CE1-CB 4Å; Y549-M561 HydrophobicContact CE1-CE 3.94Å; Y549-M561 HydrophobicContact CG-CB 4.33Å
550E88.4Confident84.9Confident103 Ų10379.4 Ų79.448%0.48139%0.39SS..EExtended strand (participates in β ladder)trans-91.2142.8-179.2-170.1175.517500112.3F557 L564E550-F557 HydrophobicContact CB-CD1 3.82Å; E550-F557 HydrophobicContact CB-CE1 3.62Å; E550-F557 HydrophobicContact CB-CZ 4.26Å; E550-F557 HydrophobicContact CG-CD1 4.04Å; E550-F557 HydrophobicContact CG-CE1 3.64Å; E550-F557 HydrophobicContact CG-CE2 4.24Å; E550-F557 HydrophobicContact CG-CZ 3.74Å; E550-F557 WeakPolarHBondContact OE2-CE1 3.31Å; E550-F557 WeakPolarHBondContact OE2-CZ 3.46Å; E550-L564 VanDerWaalsContact O-CD2 3.3Å; E550-L564 WeakPolarHBondContact O-CD2 3.26Å
551C89.9Confident84.9Confident0 Ų080 Ų800%040%0.397CS..EExtended strand (participates in β ladder)trans-91.3104168-174.50000111.2I553 C554 G555 K556 F558 L564 H568 H571C551-I553 PolarHBondContact O-N 2.77Å; C551-C554 PolarHBondContact O-N 3.3Å; C551-G555 PolarHBondContact O-N 2.97Å; C551-K556 PolarHBondContact N-O 3.06Å; C551-F558 HydrophobicContact CB-CE2 4.24Å; C551-L564 HydrophobicContact CB-CD1 3.51Å; C551-H568 PolarHBondContact SG-CD2 3.06Å; C551-H568 PolarHBondContact SG-NE2 3.41Å; C551-H568 VanDerWaalsContact SG-NE2 3.39Å; C551-H571 PolarHBondContact SG-NE2 3.38Å
552Y86.9Confident84.8Confident187 Ų18779.8 Ų79.873%0.73341%0.406SS*.THydrogen-bonded Turntrans-55.2-20.1178.772.2-86.3000114.9H568Y552-H568 AromaticContact CE1-CE1 3.68Å
553I85.3Confident85Confident80 Ų8079.8 Ų79.841%0.4140%0.399SS..THydrogen-bonded Turntrans-81.3-23.1179.4-53.7175.7000112C551 H571C551-I553 PolarHBondContact O-N 2.77Å; I553-H571 HydrophobicContact CD1-CB 3.57Å; I553-H571 HydrophobicContact CG2-CB 4.12Å
554C88.1Confident85.2Confident50 Ų5076.6 Ų76.634%0.33839%0.385SS..THydrogen-bonded Turntrans-151.713.8-173.769.10000116.6C551 K556 H567 H571C551-C554 PolarHBondContact O-N 3.3Å; C554-K556 PolarHBondContact O-N 3.31Å; C554-K556 VanDerWaalsContact O-N 3.13Å; C554-H567 PolarHBondContact SG-NE2 2.88Å; C554-H571 PolarHBondContact SG-NE2 3.34Å; C554-H571 VanDerWaalsContact SG-NE2 3.4Å
555G83.6Confident85.4Confident38 Ų3873.3 Ų73.339%0.39238%0.377SS..THydrogen-bonded Turntrans63.915.3177.500000115.2C551 F557C551-G555 PolarHBondContact O-N 2.97Å; G555-F557 VanDerWaalsContact O-CD2 3.26Å; G555-F557 WeakPolarHBondContact O-CD2 3.4Å; G555-F557 VanDerWaalsContact O-CE2 3.3Å; G555-F557 WeakPolarHBondContact O-CE2 3.38Å
556K84.6Confident85.7Confident123 Ų12373.8 Ų73.854%0.53537%0.368SS..EExtended strand (participates in β ladder)trans-87.1123.9-176.7-71.3-179.1-174.8174.30111.2C551 C554 F558C551-K556 PolarHBondContact N-O 3.06Å; C554-K556 PolarHBondContact O-N 3.31Å; C554-K556 VanDerWaalsContact O-N 3.13Å; K556-F558 HydrophobicContact CB-CE2 3.8Å; K556-F558 HydrophobicContact CB-CZ 4.12Å; K556-F558 VanDerWaalsContact O-CD2 3.26Å; K556-F558 WeakPolarHBondContact O-CD2 3.42Å; K556-F558 WeakPolarHBondContact O-CE2 3.44Å
557F87.1Confident86Confident106 Ų10671.2 Ų71.247%0.46536%0.356SS..EExtended strand (participates in β ladder)trans-92.9138.5-179.5-64.5-91.6000112.6K547 Y549 E550 G555K547-F557 HydrophobicContact CB-CB 3.65Å; K547-F557 HydrophobicContact CD-CB 4.08Å; Y549-F557 CarbonylContact O-C 3.58Å; Y549-F557 WeakPolarHBondContact O-CA 3.26Å; E550-F557 HydrophobicContact CB-CD1 3.82Å; E550-F557 HydrophobicContact CB-CE1 3.62Å; E550-F557 HydrophobicContact CB-CZ 4.26Å; E550-F557 HydrophobicContact CG-CD1 4.04Å; E550-F557 HydrophobicContact CG-CE1 3.64Å; E550-F557 HydrophobicContact CG-CE2 4.24Å; E550-F557 HydrophobicContact CG-CZ 3.74Å; E550-F557 WeakPolarHBondContact OE2-CE1 3.31Å; E550-F557 WeakPolarHBondContact OE2-CZ 3.46Å; G555-F557 VanDerWaalsContact O-CD2 3.26Å; G555-F557 WeakPolarHBondContact O-CD2 3.4Å; G555-F557 VanDerWaalsContact O-CE2 3.3Å; G555-F557 WeakPolarHBondContact O-CE2 3.38Å
558F86.4Confident86.1Confident44 Ų4467.8 Ų67.819%0.19334%0.341CS..EExtended strand (participates in β ladder)trans-126.3148.4-178.7-62.4-92000111.5K547 Y549 C551 K556 L564 H567K547-F558 CarbonylContact C-O 3.6Å; K547-F558 VanDerWaalsContact CA-O 3.27Å; K547-F558 WeakPolarHBondContact CA-O 3.28Å; Y549-F558 WeakPolarHBondContact CD2-O 3.2Å; Y549-F558 PolarHBondContact N-O 3.17Å; Y549-F558 PolarHBondContact O-N 2.95Å; C551-F558 HydrophobicContact CB-CE2 4.24Å; K556-F558 HydrophobicContact CB-CE2 3.8Å; K556-F558 HydrophobicContact CB-CZ 4.12Å; K556-F558 VanDerWaalsContact O-CD2 3.26Å; K556-F558 WeakPolarHBondContact O-CD2 3.42Å; K556-F558 WeakPolarHBondContact O-CE2 3.44Å; F558-L564 HydrophobicContact CB-CB 4.44Å; F558-L564 HydrophobicContact CD2-CB 4.22Å; F558-L564 HydrophobicContact CD2-CD1 3.74Å; F558-L564 HydrophobicContact CE2-CD1 3.97Å; F558-L564 HydrophobicContact CG-CB 4.43Å; F558-H567 HydrophobicContact CE1-CB 4.03Å; F558-H567 HydrophobicContact CE2-CB 4.06Å; F558-H567 AromaticContact CE2-CD2 3.37Å; F558-H567 WeakPolarHBondContact CE2-CD2 3.4Å; F558-H567 AromaticContact CE2-CG 3.8Å; F558-H567 HydrophobicContact CZ-CB 3.58Å; F558-H567 AromaticContact CZ-CD2 3.31Å; F558-H567 WeakPolarHBondContact CZ-CD2 3.08Å; F558-H567 AromaticContact CZ-CG 3.3Å; F558-H567 AromaticContact CZ-ND1 3.93Å; F558-H567 AromaticContact CZ-NE2 3.94Å
559S84.6Confident86.3Confident36 Ų3666.6 Ų66.625%0.25233%0.327SS..SBendtrans-83.6-11179.356.90000114.5R541R541-S559 PolarHBondContact NH1-O 3.35Å
560Q85.4Confident86.1Confident30 Ų3069.2 Ų69.214%0.1434%0.344CS..SBendtrans-141.3135.5179.5-66.8-179.684.600110.8R538 S562 Y563 L564R538-Q560 HydrophobicContact CG-CG 4.37Å; Q560-S562 PolarHBondContact O-N 3.46Å; Q560-Y563 HydrophobicContact CB-CD2 4.03Å; Q560-Y563 HydrophobicContact CB-CE2 4.39Å; Q560-Y563 HydrophobicContact CB-CG 4.21Å; Q560-Y563 HydrophobicContact CG-CD2 4.49Å; Q560-Y563 HydrophobicContact CG-CE2 4.42Å; Q560-Y563 PolarHBondContact NE2-OH 2.61Å; Q560-Y563 VanDerWaalsContact NE2-OH 3.15Å; Q560-Y563 WeakPolarHBondContact O-CB 3.46Å; Q560-Y563 PolarHBondContact O-N 3.06Å; Q560-L564 PolarHBondContact O-N 3.2Å
561M84.5Confident86Confident99 Ų9967.6 Ų67.649%0.48834%0.337SS..Hα-helixtrans-56.7-37.7177-17663.189.300112.3Y549 Y563 L564 T565Y549-M561 HydrophobicContact CD1-CB 4.05Å; Y549-M561 HydrophobicContact CD1-CE 3.61Å; Y549-M561 HydrophobicContact CD1-SD 4.02Å; Y549-M561 VanDerWaalsContact CD2-N 3.3Å; Y549-M561 HydrophobicContact CE1-CB 4Å; Y549-M561 HydrophobicContact CE1-CE 3.94Å; Y549-M561 HydrophobicContact CG-CB 4.33Å; M561-Y563 PolarHBondContact O-N 2.79Å; M561-L564 WeakPolarHBondContact O-CA 3.43Å; M561-L564 WeakPolarHBondContact O-CB 3.26Å; M561-L564 PolarHBondContact O-N 3.12Å; M561-L564 HydrophobicContact SD-CB 4.42Å; M561-L564 HydrophobicContact SD-CD2 3.95Å; M561-T565 PolarHBondContact O-N 2.92Å; M561-T565 PolarHBondContact O-OG1 3.04Å; M561-T565 VanDerWaalsContact O-OG1 3.06Å
562S84.8Confident85.7Confident60 Ų6070.9 Ų70.942%0.4236%0.359SS..Hα-helixtrans-59.6-32.8176.750.80000113.5Q560 I566Q560-S562 PolarHBondContact O-N 3.46Å; S562-I566 WeakPolarHBondContact O-CB 3.37Å; S562-I566 WeakPolarHBondContact O-CD1 3.19Å; S562-I566 VanDerWaalsContact O-CG1 3.25Å; S562-I566 WeakPolarHBondContact O-CG1 3.47Å; S562-I566 PolarHBondContact O-N 3.37Å; S562-I566 VanDerWaalsContact O-N 3.09Å
563Y86.6Confident85.5Confident119 Ų11964.1 Ų64.147%0.46735%0.346SS..Hα-helixtrans-74.3-34.2174.3-62-18.1000111.6Q560 M561 H567Q560-Y563 HydrophobicContact CB-CD2 4.03Å; Q560-Y563 HydrophobicContact CB-CE2 4.39Å; Q560-Y563 HydrophobicContact CB-CG 4.21Å; Q560-Y563 HydrophobicContact CG-CD2 4.49Å; Q560-Y563 HydrophobicContact CG-CE2 4.42Å; Q560-Y563 PolarHBondContact NE2-OH 2.61Å; Q560-Y563 VanDerWaalsContact NE2-OH 3.15Å; Q560-Y563 WeakPolarHBondContact O-CB 3.46Å; Q560-Y563 PolarHBondContact O-N 3.06Å; M561-Y563 PolarHBondContact O-N 2.79Å; Y563-H567 VanDerWaalsContact O-CB 3.25Å; Y563-H567 WeakPolarHBondContact O-CB 3.3Å; Y563-H567 PolarHBondContact O-N 3.23Å
564L87.8Confident85.5Confident12 Ų1264.8 Ų64.86%0.06335%0.348CS..Hα-helixtrans-64.9-46.1171.8-179.162.7000111.5E550 C551 F558 Q560 M561 I566 H567 H568E550-L564 VanDerWaalsContact O-CD2 3.3Å; E550-L564 WeakPolarHBondContact O-CD2 3.26Å; C551-L564 HydrophobicContact CB-CD1 3.51Å; F558-L564 HydrophobicContact CB-CB 4.44Å; F558-L564 HydrophobicContact CD2-CB 4.22Å; F558-L564 HydrophobicContact CD2-CD1 3.74Å; F558-L564 HydrophobicContact CE2-CD1 3.97Å; F558-L564 HydrophobicContact CG-CB 4.43Å; Q560-L564 PolarHBondContact O-N 3.2Å; M561-L564 WeakPolarHBondContact O-CA 3.43Å; M561-L564 WeakPolarHBondContact O-CB 3.26Å; M561-L564 PolarHBondContact O-N 3.12Å; M561-L564 HydrophobicContact SD-CB 4.42Å; M561-L564 HydrophobicContact SD-CD2 3.95Å; L564-I566 VanDerWaalsContact C-N 3.34Å; L564-I566 PolarHBondContact O-N 3.17Å; L564-H567 CarbonylContact O-C 3.07Å; L564-H567 WeakPolarHBondContact O-CA 3.38Å; L564-H567 WeakPolarHBondContact O-CB 3.18Å; L564-H567 PolarHBondContact O-N 3.1Å; L564-H568 VanDerWaalsContact CD1-NE2 3.29Å; L564-H568 WeakPolarHBondContact CD1-NE2 3.42Å; L564-H568 PolarHBondContact O-CD2 2.87Å; L564-H568 PolarHBondContact O-N 2.9Å
565T85.6Confident85.4Confident74 Ų7468 Ų6845%0.45436%0.356SS..Hα-helixtrans-59.5-42.8175.9-46.90000112M561 H567 H568M561-T565 PolarHBondContact O-N 2.92Å; M561-T565 PolarHBondContact O-OG1 3.04Å; M561-T565 VanDerWaalsContact O-OG1 3.06Å; T565-H567 VanDerWaalsContact C-N 3.31Å; T565-H567 PolarHBondContact O-N 3.19Å; T565-H568 PolarHBondContact O-N 3.15Å
566I85.1Confident85.6Confident56 Ų5669.6 Ų69.629%0.28736%0.36SS..Hα-helixtrans-67.1-33.3174.9-71167.3000111.4S562 L564 Q588S562-I566 WeakPolarHBondContact O-CB 3.37Å; S562-I566 WeakPolarHBondContact O-CD1 3.19Å; S562-I566 VanDerWaalsContact O-CG1 3.25Å; S562-I566 WeakPolarHBondContact O-CG1 3.47Å; S562-I566 PolarHBondContact O-N 3.37Å; S562-I566 VanDerWaalsContact O-N 3.09Å; L564-I566 VanDerWaalsContact C-N 3.34Å; L564-I566 PolarHBondContact O-N 3.17Å; I566-Q588 HydrophobicContact CG2-CG 3.72Å; I566-Q588 VanDerWaalsContact CG2-NE2 3.25Å
567H87.4Confident85.8Confident21 Ų2167.1 Ų67.110%0.09735%0.348CS..Hα-helixtrans-71.3-36.9176.7-179.653.6000112.9C554 F558 Y563 L564 T565 R569 I570 H571C554-H567 PolarHBondContact SG-NE2 2.88Å; F558-H567 HydrophobicContact CE1-CB 4.03Å; F558-H567 HydrophobicContact CE2-CB 4.06Å; F558-H567 AromaticContact CE2-CD2 3.37Å; F558-H567 WeakPolarHBondContact CE2-CD2 3.4Å; F558-H567 AromaticContact CE2-CG 3.8Å; F558-H567 HydrophobicContact CZ-CB 3.58Å; F558-H567 AromaticContact CZ-CD2 3.31Å; F558-H567 WeakPolarHBondContact CZ-CD2 3.08Å; F558-H567 AromaticContact CZ-CG 3.3Å; F558-H567 AromaticContact CZ-ND1 3.93Å; F558-H567 AromaticContact CZ-NE2 3.94Å; Y563-H567 VanDerWaalsContact O-CB 3.25Å; Y563-H567 WeakPolarHBondContact O-CB 3.3Å; Y563-H567 PolarHBondContact O-N 3.23Å; L564-H567 CarbonylContact O-C 3.07Å; L564-H567 WeakPolarHBondContact O-CA 3.38Å; L564-H567 WeakPolarHBondContact O-CB 3.18Å; L564-H567 PolarHBondContact O-N 3.1Å; T565-H567 VanDerWaalsContact C-N 3.31Å; T565-H567 PolarHBondContact O-N 3.19Å; H567-R569 PolarHBondContact O-N 3.25Å; H567-I570 VanDerWaalsContact O-CB 3.27Å; H567-I570 WeakPolarHBondContact O-CB 3.47Å; H567-I570 WeakPolarHBondContact O-CG1 3.43Å; H567-I570 PolarHBondContact O-N 3.32Å; H567-H571 AromaticContact CD2-NE2 3.85Å; H567-H571 AromaticContact CE1-NE2 3.63Å; H567-H571 AromaticContact NE2-NE2 3.18Å; H567-H571 PolarHBondContact NE2-NE2 2.9Å; H567-H571 VanDerWaalsContact NE2-NE2 3.18Å
568H85.3Confident86Confident50 Ų5067.9 Ų67.923%0.23135%0.353CS..Hα-helixtrans-58.1-31.3176.8-75.4-169000112.9C551 Y552 L564 T565 I570 H571 S572C551-H568 PolarHBondContact SG-CD2 3.06Å; C551-H568 PolarHBondContact SG-NE2 3.41Å; C551-H568 VanDerWaalsContact SG-NE2 3.39Å; Y552-H568 AromaticContact CE1-CE1 3.68Å; L564-H568 VanDerWaalsContact CD1-NE2 3.29Å; L564-H568 WeakPolarHBondContact CD1-NE2 3.42Å; L564-H568 PolarHBondContact O-CD2 2.87Å; L564-H568 PolarHBondContact O-N 2.9Å; T565-H568 PolarHBondContact O-N 3.15Å; H568-I570 PolarHBondContact O-N 3.45Å; H568-I570 VanDerWaalsContact O-N 3.16Å; H568-H571 WeakPolarHBondContact O-CA 3.32Å; H568-H571 WeakPolarHBondContact O-CB 3.18Å; H568-H571 PolarHBondContact O-N 3.26Å; H568-S572 PolarHBondContact O-N 2.58Å; H568-S572 PolarHBondContact O-OG 3.03Å
569R88.1Confident86.2Confident48 Ų4865.8 Ų65.818%0.18134%0.343CS..Hα-helixtrans-63.1-16.7172.9-61.5-176.2175.5159.50114.7H567 H571 G573 E574 Y577 C587H567-R569 PolarHBondContact O-N 3.25Å; R569-H571 VanDerWaalsContact C-N 3.34Å; R569-G573 CarbonylContact O-C 3.53Å; R569-G573 WeakPolarHBondContact O-CA 3.35Å; R569-G573 PolarHBondContact O-N 3.34Å; R569-E574 HydrophobicContact CB-CB 4.14Å; R569-E574 HydrophobicContact CG-CB 3.97Å; R569-E574 IonicContact NE-OE2 3.48Å; R569-E574 PolarHBondContact O-N 3.21Å; R569-Y577 PolarHBondContact NH1-OH 3.46Å; R569-C587 HydrophobicContact CB-CB 4.11Å; R569-C587 WeakPolarHBondContact CD-O 3.41Å; R569-C587 PolarHBondContact NH1-O 2.91Å
570I83.9Confident86.4Confident117 Ų11769.2 Ų69.260%0.637%0.367SS*.Hα-helixtrans-74.8-30.1171.4-52.7-175.1000110.4H567 H568H567-I570 VanDerWaalsContact O-CB 3.27Å; H567-I570 WeakPolarHBondContact O-CB 3.47Å; H567-I570 WeakPolarHBondContact O-CG1 3.43Å; H567-I570 PolarHBondContact O-N 3.32Å; H568-I570 PolarHBondContact O-N 3.45Å; H568-I570 VanDerWaalsContact O-N 3.16Å
571H85.1Confident86.4Confident70 Ų7072.7 Ų72.732%0.32438%0.383SS..Hα-helixtrans-88.8-42.9179.3-57.9-61.1000112.5C551 I553 C554 H567 H568 R569 G573C551-H571 PolarHBondContact SG-NE2 3.38Å; I553-H571 HydrophobicContact CD1-CB 3.57Å; I553-H571 HydrophobicContact CG2-CB 4.12Å; C554-H571 PolarHBondContact SG-NE2 3.34Å; C554-H571 VanDerWaalsContact SG-NE2 3.4Å; H567-H571 AromaticContact CD2-NE2 3.85Å; H567-H571 AromaticContact CE1-NE2 3.63Å; H567-H571 AromaticContact NE2-NE2 3.18Å; H567-H571 PolarHBondContact NE2-NE2 2.9Å; H567-H571 VanDerWaalsContact NE2-NE2 3.18Å; H568-H571 WeakPolarHBondContact O-CA 3.32Å; H568-H571 WeakPolarHBondContact O-CB 3.18Å; H568-H571 PolarHBondContact O-N 3.26Å; R569-H571 VanDerWaalsContact C-N 3.34Å; H571-G573 VanDerWaalsContact C-N 3.25Å; H571-G573 PolarHBondContact O-N 2.94Å
572S84.2Confident86.6Confident68 Ų6870.3 Ų70.348%0.47638%0.376SS..SBendtrans-76.5-10.6175.263.20000113.7H568 E574H568-S572 PolarHBondContact O-N 2.58Å; H568-S572 PolarHBondContact O-OG 3.03Å; S572-E574 WeakPolarHBondContact CB-OE1 3.29Å; S572-E574 PolarHBondContact O-N 3.01Å; S572-E574 VanDerWaalsContact OG-CD 3.24Å; S572-E574 WeakPolarHBondContact OG-CG 3.47Å; S572-E574 PolarHBondContact OG-OE1 2.81Å
573G82.3Confident86.6Confident45 Ų4569.5 Ų69.546%0.46438%0.377SS..  trans71.60.5-17700000114.8R569 H571 K575R569-G573 CarbonylContact O-C 3.53Å; R569-G573 WeakPolarHBondContact O-CA 3.35Å; R569-G573 PolarHBondContact O-N 3.34Å; H571-G573 VanDerWaalsContact C-N 3.25Å; H571-G573 PolarHBondContact O-N 2.94Å; G573-K575 PolarHBondContact O-N 3.24Å
574E84.5Confident86.6Confident95 Ų9569.3 Ų69.344%0.44438%0.379SS..  trans-53.1128.2-178.6-83.3166.5-116.500113.2R569 S572 P576 C587R569-E574 HydrophobicContact CB-CB 4.14Å; R569-E574 HydrophobicContact CG-CB 3.97Å; R569-E574 IonicContact NE-OE2 3.48Å; R569-E574 PolarHBondContact O-N 3.21Å; S572-E574 WeakPolarHBondContact CB-OE1 3.29Å; S572-E574 PolarHBondContact O-N 3.01Å; S572-E574 VanDerWaalsContact OG-CD 3.24Å; S572-E574 WeakPolarHBondContact OG-CG 3.47Å; S572-E574 PolarHBondContact OG-OE1 2.81Å; E574-P576 HydrophobicContact CB-CG 4.44Å; E574-C587 WeakPolarHBondContact O-CB 3.4Å
575K87Confident86.6Confident118 Ų11871.5 Ų71.551%0.51339%0.393SS..  trans-130.171.8175.7-68166.2-174.6174.10111.3G573 Y577 T585 F586G573-K575 PolarHBondContact O-N 3.24Å; K575-Y577 PolarHBondContact O-N 3.33Å; K575-T585 WeakPolarHBondContact CD-OG1 3.32Å; K575-F586 CarbonylContact C-O 3.56Å; K575-F586 WeakPolarHBondContact CA-O 3.43Å
576P87.3Confident86.7Confident71 Ų7170.3 Ų70.346%0.46138%0.381SS..  trans-72.1-0.7-169-18.333.8000115.7E574E574-P576 HydrophobicContact CB-CG 4.44Å
577Y89.9Confident86.7Confident71 Ų7169.4 Ų69.428%0.27838%0.38SS..EExtended strand (participates in β ladder)trans-115.9102.5-176.7-51.4-77.5000109.6R569 K575 T585 F586 N589R569-Y577 PolarHBondContact NH1-OH 3.46Å; K575-Y577 PolarHBondContact O-N 3.33Å; Y577-T585 CarbonylContact O-C 3.6Å; Y577-T585 WeakPolarHBondContact O-CA 3.37Å; Y577-F586 WeakPolarHBondContact CD2-O 3.49Å; Y577-F586 PolarHBondContact N-O 2.83Å; Y577-F586 VanDerWaalsContact N-O 3.15Å; Y577-F586 PolarHBondContact O-N 3.39Å; Y577-N589 HydrophobicContact CD1-CB 3.78Å; Y577-N589 VanDerWaalsContact CD1-OD1 3.3Å; Y577-N589 WeakPolarHBondContact CD1-OD1 3.46Å; Y577-N589 HydrophobicContact CD2-CB 4.46Å; Y577-N589 VanDerWaalsContact CD2-N 3.3Å; Y577-N589 HydrophobicContact CE1-CB 3.75Å; Y577-N589 HydrophobicContact CE2-CB 4.41Å; Y577-N589 HydrophobicContact CG-CB 4.15Å
578E89.4Confident86.6Confident122 Ų12271.9 Ų71.957%0.5739%0.391SS*.EExtended strand (participates in β ladder)trans-93.9143.1179.2-170.4170162.300112.2T585 L592E578-T585 HydrophobicContact CB-CG2 4.04Å; E578-T585 HydrophobicContact CG-CG2 3.9Å; E578-L592 WeakPolarHBondContact O-CD2 3.39Å
579C91.6Very high86.7Confident0 Ų072.9 Ų72.90%040%0.398CS..EExtended strand (participates in β ladder)trans-89.3103.4172.7-166.50000110.4E581 C582 G583 K584 F586 L592C579-E581 PolarHBondContact O-N 3.26Å; C579-C582 PolarHBondContact O-N 3.2Å; C579-G583 PolarHBondContact O-N 3.33Å; C579-K584 HydrophobicContact CB-CB 4.42Å; C579-K584 WeakPolarHBondContact CB-O 3.22Å; C579-K584 PolarHBondContact N-O 3.25Å; C579-F586 HydrophobicContact CB-CE2 4.4Å; C579-L592 HydrophobicContact CB-CD1 3.51Å
580S88Confident86.6Confident107 Ų10774.2 Ų74.275%0.74842%0.415SS*.THydrogen-bonded Turntrans-49.3-31.9178.348.90000114.4
581E86.4Confident86.7Confident103 Ų10369.4 Ų69.448%0.48139%0.393SS..THydrogen-bonded Turntrans-77.7-17.2-178.4-62.2168.3129.500114.2C579 H599C579-E581 PolarHBondContact O-N 3.26Å; E581-H599 WeakPolarHBondContact OE2-CB 3.31Å; E581-H599 IonicContact OE2-CD2 3.98Å; E581-H599 PolarHBondContact OE2-CD2 2.89Å; E581-H599 IonicContact OE2-CG 3.27Å
582C88.3Confident86.9Confident50 Ų5066.7 Ų66.734%0.33838%0.38SS..THydrogen-bonded Turntrans-15819.7-179.279.70000116.7C579 K584 H595 H599C579-C582 PolarHBondContact O-N 3.2Å; C582-K584 PolarHBondContact O-N 3.44Å; C582-K584 VanDerWaalsContact SG-CD 3.55Å; C582-H595 PolarHBondContact SG-NE2 3.39Å; C582-H599 VanDerWaalsContact SG-CE1 3.57Å; C582-H599 PolarHBondContact SG-NE2 3.25Å; C582-H599 VanDerWaalsContact SG-NE2 3.38Å
583G84.7Confident87Confident43 Ų4367.3 Ų67.344%0.44338%0.379SS..THydrogen-bonded Turntrans63.49.6175.800000116.4C579 T585C579-G583 PolarHBondContact O-N 3.33Å; G583-T585 PolarHBondContact O-N 3.12Å
584K86.9Confident87.1Confident115 Ų11571.3 Ų71.350%0.538%0.38SS..EExtended strand (participates in β ladder)trans-80.6124.4-176.9-74.9175.6-164.9144.80110.4C579 C582 F586C579-K584 HydrophobicContact CB-CB 4.42Å; C579-K584 WeakPolarHBondContact CB-O 3.22Å; C579-K584 PolarHBondContact N-O 3.25Å; C582-K584 PolarHBondContact O-N 3.44Å; C582-K584 VanDerWaalsContact SG-CD 3.55Å; K584-F586 HydrophobicContact CB-CE2 3.79Å; K584-F586 HydrophobicContact CB-CZ 4.08Å; K584-F586 WeakPolarHBondContact O-CD2 3.28Å; K584-F586 WeakPolarHBondContact O-CE2 3.14Å
585T87.9Confident87.2Confident58 Ų5867.9 Ų67.936%0.35636%0.364SS..EExtended strand (participates in β ladder)trans-99.5141.6-177.157.20000112.3K575 Y577 E578 G583K575-T585 WeakPolarHBondContact CD-OG1 3.32Å; Y577-T585 CarbonylContact O-C 3.6Å; Y577-T585 WeakPolarHBondContact O-CA 3.37Å; E578-T585 HydrophobicContact CB-CG2 4.04Å; E578-T585 HydrophobicContact CG-CG2 3.9Å; G583-T585 PolarHBondContact O-N 3.12Å
586F87.7Confident87.1Confident48 Ų4865.1 Ų65.121%0.21135%0.352CS..EExtended strand (participates in β ladder)trans-130.5148.3-176.5-60.8-91.8000111.7K575 Y577 C579 K584 Q588 A591 L592 H595K575-F586 CarbonylContact C-O 3.56Å; K575-F586 WeakPolarHBondContact CA-O 3.43Å; Y577-F586 WeakPolarHBondContact CD2-O 3.49Å; Y577-F586 PolarHBondContact N-O 2.83Å; Y577-F586 VanDerWaalsContact N-O 3.15Å; Y577-F586 PolarHBondContact O-N 3.39Å; C579-F586 HydrophobicContact CB-CE2 4.4Å; K584-F586 HydrophobicContact CB-CE2 3.79Å; K584-F586 HydrophobicContact CB-CZ 4.08Å; K584-F586 WeakPolarHBondContact O-CD2 3.28Å; K584-F586 WeakPolarHBondContact O-CE2 3.14Å; F586-Q588 VanDerWaalsContact C-N 3.33Å; F586-A591 HydrophobicContact CB-CB 4.24Å; F586-A591 HydrophobicContact CD1-CB 3.81Å; F586-A591 HydrophobicContact CG-CB 4.3Å; F586-L592 HydrophobicContact CB-CB 4.46Å; F586-L592 HydrophobicContact CD2-CB 4.07Å; F586-L592 HydrophobicContact CD2-CD1 4.06Å; F586-L592 HydrophobicContact CE2-CD1 4.22Å; F586-L592 HydrophobicContact CG-CB 4.4Å; F586-H595 HydrophobicContact CE1-CB 4.22Å; F586-H595 HydrophobicContact CE2-CB 4.11Å; F586-H595 AromaticContact CE2-CD2 3.4Å; F586-H595 WeakPolarHBondContact CE2-CD2 3.3Å; F586-H595 HydrophobicContact CZ-CB 3.65Å; F586-H595 AromaticContact CZ-CD2 3.31Å; F586-H595 WeakPolarHBondContact CZ-CD2 3.48Å; F586-H595 AromaticContact CZ-CG 3.56Å
587C84.3Confident87Confident38 Ų3864.5 Ų64.526%0.25734%0.341SS..SBendtrans-80.6-10.1176.959.80000114.3R569 E574R569-C587 HydrophobicContact CB-CB 4.11Å; R569-C587 WeakPolarHBondContact CD-O 3.41Å; R569-C587 PolarHBondContact NH1-O 2.91Å; E574-C587 WeakPolarHBondContact O-CB 3.4Å
588Q86Confident86.6Confident72 Ų7265.4 Ų65.434%0.33635%0.354SS..SBendtrans-141.1135.3-179.2-61.9177.231.700111.4I566 F586 S590 A591 L592I566-Q588 HydrophobicContact CG2-CG 3.72Å; I566-Q588 VanDerWaalsContact CG2-NE2 3.25Å; F586-Q588 VanDerWaalsContact C-N 3.33Å; Q588-S590 VanDerWaalsContact C-N 3.26Å; Q588-S590 PolarHBondContact O-N 2.99Å; Q588-S590 PolarHBondContact OE1-OG 2.82Å; Q588-A591 HydrophobicContact CB-CB 4.44Å; Q588-A591 WeakPolarHBondContact O-CB 3.41Å; Q588-A591 PolarHBondContact O-N 3.07Å; Q588-L592 PolarHBondContact O-N 3.08Å
589N87.3Confident86.3Confident71 Ų7163.1 Ų63.138%0.3834%0.343SS..Hα-helixtrans-61.4-33.3177.9-159.874.6000112.9Y577 A591 L592 N593Y577-N589 HydrophobicContact CD1-CB 3.78Å; Y577-N589 VanDerWaalsContact CD1-OD1 3.3Å; Y577-N589 WeakPolarHBondContact CD1-OD1 3.46Å; Y577-N589 HydrophobicContact CD2-CB 4.46Å; Y577-N589 VanDerWaalsContact CD2-N 3.3Å; Y577-N589 HydrophobicContact CE1-CB 3.75Å; Y577-N589 HydrophobicContact CE2-CB 4.41Å; Y577-N589 HydrophobicContact CG-CB 4.15Å; N589-A591 PolarHBondContact O-N 3.49Å; N589-L592 PolarHBondContact O-N 3.34Å; N589-L592 VanDerWaalsContact O-N 3.14Å; N589-N593 PolarHBondContact ND2-OD1 3.21Å; N589-N593 PolarHBondContact O-N 3.17Å; N589-N593 PolarHBondContact O-OD1 3.38Å
590S86.1Confident85.7Confident76 Ų7667.4 Ų67.453%0.53137%0.369SS..Hα-helixtrans-60.5-28.8173.352.40000113.4Q588 R594Q588-S590 VanDerWaalsContact C-N 3.26Å; Q588-S590 PolarHBondContact O-N 2.99Å; Q588-S590 PolarHBondContact OE1-OG 2.82Å; S590-R594 VanDerWaalsContact O-CB 3.28Å; S590-R594 WeakPolarHBondContact O-CB 3.19Å; S590-R594 PolarHBondContact O-N 2.91Å
591A86.6Confident85.1Confident16 Ų1664.5 Ų64.513%0.13236%0.357CS..Hα-helixtrans-79.4-36.6174.500000111.8F586 Q588 N589 H595F586-A591 HydrophobicContact CB-CB 4.24Å; F586-A591 HydrophobicContact CD1-CB 3.81Å; F586-A591 HydrophobicContact CG-CB 4.3Å; Q588-A591 HydrophobicContact CB-CB 4.44Å; Q588-A591 WeakPolarHBondContact O-CB 3.41Å; Q588-A591 PolarHBondContact O-N 3.07Å; N589-A591 PolarHBondContact O-N 3.49Å; A591-H595 WeakPolarHBondContact O-CB 3.3Å; A591-H595 PolarHBondContact O-N 3.46Å
592L88.8Confident84.6Confident13 Ų1363.5 Ų63.57%0.06835%0.352CS..Hα-helixtrans-63.3-54.7172.5172.859.1000111.7E578 C579 F586 Q588 N589 R594 H595 Q596E578-L592 WeakPolarHBondContact O-CD2 3.39Å; C579-L592 HydrophobicContact CB-CD1 3.51Å; F586-L592 HydrophobicContact CB-CB 4.46Å; F586-L592 HydrophobicContact CD2-CB 4.07Å; F586-L592 HydrophobicContact CD2-CD1 4.06Å; F586-L592 HydrophobicContact CE2-CD1 4.22Å; F586-L592 HydrophobicContact CG-CB 4.4Å; Q588-L592 PolarHBondContact O-N 3.08Å; N589-L592 PolarHBondContact O-N 3.34Å; N589-L592 VanDerWaalsContact O-N 3.14Å; L592-R594 PolarHBondContact O-N 3.07Å; L592-H595 CarbonylContact O-C 3.15Å; L592-H595 WeakPolarHBondContact O-CA 3.4Å; L592-H595 WeakPolarHBondContact O-CB 3.38Å; L592-H595 PolarHBondContact O-N 2.84Å; L592-Q596 HydrophobicContact CD1-CG 4.06Å; L592-Q596 HydrophobicContact CG-CG 4.49Å; L592-Q596 PolarHBondContact O-N 2.92Å
593N85.4Confident84.1Confident82 Ų8267.5 Ų67.544%0.43936%0.363SS..Hα-helixtrans-55.5-39.9179.1-69.935.9000111.8N589 H595 Q596 R597N589-N593 PolarHBondContact ND2-OD1 3.21Å; N589-N593 PolarHBondContact O-N 3.17Å; N589-N593 PolarHBondContact O-OD1 3.38Å; N593-H595 VanDerWaalsContact C-N 3.29Å; N593-H595 PolarHBondContact O-N 3.31Å; N593-Q596 PolarHBondContact O-N 2.87Å; N593-R597 PolarHBondContact O-N 2.97Å
594R85.4Confident83.9Confident129 Ų12968 Ų6849%0.48736%0.364SS..Hα-helixtrans-68.8-25.2175.7-178.7177.462.6172-5.2113.2S590 L592 Q616S590-R594 VanDerWaalsContact O-CB 3.28Å; S590-R594 WeakPolarHBondContact O-CB 3.19Å; S590-R594 PolarHBondContact O-N 2.91Å; L592-R594 PolarHBondContact O-N 3.07Å; R594-Q616 HydrophobicContact CG-CG 4.16Å
595H86.6Confident83.8Confident23 Ų2365.8 Ų65.811%0.10635%0.352CS..Hα-helixtrans-81.1-38.1173175.135.9000112.2C582 F586 A591 L592 N593 R597 T598 H599C582-H595 PolarHBondContact SG-NE2 3.39Å; F586-H595 HydrophobicContact CE1-CB 4.22Å; F586-H595 HydrophobicContact CE2-CB 4.11Å; F586-H595 AromaticContact CE2-CD2 3.4Å; F586-H595 WeakPolarHBondContact CE2-CD2 3.3Å; F586-H595 HydrophobicContact CZ-CB 3.65Å; F586-H595 AromaticContact CZ-CD2 3.31Å; F586-H595 WeakPolarHBondContact CZ-CD2 3.48Å; F586-H595 AromaticContact CZ-CG 3.56Å; A591-H595 WeakPolarHBondContact O-CB 3.3Å; A591-H595 PolarHBondContact O-N 3.46Å; L592-H595 CarbonylContact O-C 3.15Å; L592-H595 WeakPolarHBondContact O-CA 3.4Å; L592-H595 WeakPolarHBondContact O-CB 3.38Å; L592-H595 PolarHBondContact O-N 2.84Å; N593-H595 VanDerWaalsContact C-N 3.29Å; N593-H595 PolarHBondContact O-N 3.31Å; H595-R597 PolarHBondContact O-N 3.33Å; H595-R597 VanDerWaalsContact O-N 3.15Å; H595-T598 PolarHBondContact CE1-OG1 3.46Å; H595-T598 PolarHBondContact ND1-OG1 3.33Å; H595-T598 WeakPolarHBondContact O-CA 3.39Å; H595-T598 WeakPolarHBondContact O-CB 3.41Å; H595-T598 PolarHBondContact O-N 3.39Å; H595-T598 PolarHBondContact O-OG1 3.03Å; H595-H599 AromaticContact CE1-CE1 3.63Å; H595-H599 AromaticContact CE1-NE2 3.25Å; H595-H599 PolarHBondContact CE1-NE2 2.85Å; H595-H599 AromaticContact NE2-CE1 3.9Å; H595-H599 AromaticContact NE2-NE2 3.21Å; H595-H599 PolarHBondContact NE2-NE2 3.2Å
596Q84.6Confident83.7Confident59 Ų5968.9 Ų68.928%0.27636%0.363SS..Hα-helixtrans-57.7-30.6175.7-70.4168.7-54.700112.1L592 N593 T598 H599 T600L592-Q596 HydrophobicContact CD1-CG 4.06Å; L592-Q596 HydrophobicContact CG-CG 4.49Å; L592-Q596 PolarHBondContact O-N 2.92Å; N593-Q596 PolarHBondContact O-N 2.87Å; Q596-T598 PolarHBondContact O-N 3.32Å; Q596-T598 VanDerWaalsContact O-N 3.15Å; Q596-H599 PolarHBondContact O-N 3.18Å; Q596-T600 PolarHBondContact O-N 3.26Å; Q596-T600 PolarHBondContact O-OG1 3.08Å; Q596-T600 VanDerWaalsContact O-OG1 3.11Å
597R84.7Confident83.8Confident59 Ų5966.6 Ų66.622%0.22335%0.353CS..THydrogen-bonded Turntrans-58.7-18.8168.4-66.8-168.9163.1173.8-7.3115.8N593 H595 T600 G601 E602 S615N593-R597 PolarHBondContact O-N 2.97Å; H595-R597 PolarHBondContact O-N 3.33Å; H595-R597 VanDerWaalsContact O-N 3.15Å; R597-T600 WeakPolarHBondContact CA-OG1 3.5Å; R597-G601 CarbonylContact O-C 3.38Å; R597-G601 WeakPolarHBondContact O-CA 3.41Å; R597-G601 PolarHBondContact O-N 3.1Å; R597-E602 HydrophobicContact CB-CB 4.43Å; R597-E602 HydrophobicContact CG-CB 4.15Å; R597-E602 WeakPolarHBondContact CG-OE2 3.27Å; R597-E602 IonicContact CZ-OE1 2.79Å; R597-E602 IonicContact CZ-OE2 2.77Å; R597-E602 VanDerWaalsContact NE-CD 3.27Å; R597-E602 IonicContact NE-OE1 3.27Å; R597-E602 PolarHBondContact NE-OE1 3.14Å; R597-E602 IonicContact NE-OE2 3.87Å; R597-E602 PolarHBondContact NE-OE2 3.44Å; R597-E602 IonicContact NH2-OE1 2.94Å; R597-E602 PolarHBondContact NH2-OE1 2.62Å; R597-E602 IonicContact NH2-OE2 3.35Å; R597-E602 PolarHBondContact O-N 3.06Å; R597-S615 PolarHBondContact NH1-O 2.9Å
598T82.6Confident83.8Confident89 Ų8973.7 Ų73.755%0.54638%0.375SS..THydrogen-bonded Turntrans-84.7-16.5174.369.50000113.1H595 Q596H595-T598 PolarHBondContact CE1-OG1 3.46Å; H595-T598 PolarHBondContact ND1-OG1 3.33Å; H595-T598 WeakPolarHBondContact O-CA 3.39Å; H595-T598 WeakPolarHBondContact O-CB 3.41Å; H595-T598 PolarHBondContact O-N 3.39Å; H595-T598 PolarHBondContact O-OG1 3.03Å; Q596-T598 PolarHBondContact O-N 3.32Å; Q596-T598 VanDerWaalsContact O-N 3.15Å
599H81.6Confident83.8Confident74 Ų7474.2 Ų74.234%0.34338%0.378SS..THydrogen-bonded Turntrans-92.1-49174.3-59-53.5000110.7E581 C582 H595 Q596 G601E581-H599 WeakPolarHBondContact OE2-CB 3.31Å; E581-H599 IonicContact OE2-CD2 3.98Å; E581-H599 PolarHBondContact OE2-CD2 2.89Å; E581-H599 IonicContact OE2-CG 3.27Å; C582-H599 VanDerWaalsContact SG-CE1 3.57Å; C582-H599 PolarHBondContact SG-NE2 3.25Å; C582-H599 VanDerWaalsContact SG-NE2 3.38Å; H595-H599 AromaticContact CE1-CE1 3.63Å; H595-H599 AromaticContact CE1-NE2 3.25Å; H595-H599 PolarHBondContact CE1-NE2 2.85Å; H595-H599 AromaticContact NE2-CE1 3.9Å; H595-H599 AromaticContact NE2-NE2 3.21Å; H595-H599 PolarHBondContact NE2-NE2 3.2Å; Q596-H599 PolarHBondContact O-N 3.18Å; H599-G601 PolarHBondContact O-N 2.88Å
600T78.9Confident83.8Confident90 Ų9073.1 Ų73.155%0.55238%0.375SS*.SBendtrans-70.3-13.5175.756.40000114.4Q596 R597 E602Q596-T600 PolarHBondContact O-N 3.26Å; Q596-T600 PolarHBondContact O-OG1 3.08Å; Q596-T600 VanDerWaalsContact O-OG1 3.11Å; R597-T600 WeakPolarHBondContact CA-OG1 3.5Å; T600-E602 PolarHBondContact O-N 3.43Å
601G76.7Confident83.6Confident47 Ų4771.5 Ų71.549%0.48537%0.371SS..  trans706.9-175.600000115.1R597 H599 K603R597-G601 CarbonylContact O-C 3.38Å; R597-G601 WeakPolarHBondContact O-CA 3.41Å; R597-G601 PolarHBondContact O-N 3.1Å; H599-G601 PolarHBondContact O-N 2.88Å; G601-K603 WeakPolarHBondContact O-CG 3.36Å; G601-K603 PolarHBondContact O-N 3.22Å; G601-K603 VanDerWaalsContact O-N 3.09Å
602E75.8Confident83.6Confident81 Ų8176.5 Ų76.538%0.37939%0.39SS..  trans-58.8108.8-172.7-168.4-154156.300112.6R597 T600 A604 S615R597-E602 HydrophobicContact CB-CB 4.43Å; R597-E602 HydrophobicContact CG-CB 4.15Å; R597-E602 WeakPolarHBondContact CG-OE2 3.27Å; R597-E602 IonicContact CZ-OE1 2.79Å; R597-E602 IonicContact CZ-OE2 2.77Å; R597-E602 VanDerWaalsContact NE-CD 3.27Å; R597-E602 IonicContact NE-OE1 3.27Å; R597-E602 PolarHBondContact NE-OE1 3.14Å; R597-E602 IonicContact NE-OE2 3.87Å; R597-E602 PolarHBondContact NE-OE2 3.44Å; R597-E602 IonicContact NH2-OE1 2.94Å; R597-E602 PolarHBondContact NH2-OE1 2.62Å; R597-E602 IonicContact NH2-OE2 3.35Å; R597-E602 PolarHBondContact O-N 3.06Å; T600-E602 PolarHBondContact O-N 3.43Å; E602-A604 HydrophobicContact CG-CB 4.41Å; E602-S615 WeakPolarHBondContact O-CB 3.37Å
603K77.9Confident83.4Confident134 Ų13478.1 Ų78.158%0.58340%0.402SS*.  trans-108.860.8179.3-73.4165.2172.9179.50111.8G601 Y605 C613 F614G601-K603 WeakPolarHBondContact O-CG 3.36Å; G601-K603 PolarHBondContact O-N 3.22Å; G601-K603 VanDerWaalsContact O-N 3.09Å; K603-Y605 PolarHBondContact O-N 3.39Å; K603-C613 HydrophobicContact CB-CB 3.58Å; K603-C613 HydrophobicContact CD-CB 4.2Å; K603-C613 WeakPolarHBondContact CD-O 3.23Å; K603-C613 HydrophobicContact CG-CB 4.44Å; K603-F614 CarbonylContact C-O 3.56Å; K603-F614 WeakPolarHBondContact CA-O 3.38Å
604A80.3Confident83.3Confident54 Ų5476.5 Ų76.545%0.44639%0.391SS..  trans-65.311.6-173.200000117.2E602 F614E602-A604 HydrophobicContact CG-CB 4.41Å; A604-F614 PolarHBondContact N-O 3.31Å
605Y84.1Confident83.2Confident68 Ų6871.8 Ų71.827%0.26738%0.378SS..EExtended strand (participates in β ladder)trans-132.896.9-179.7-54.4-73.1000110.8K603 C613 F614 M617K603-Y605 PolarHBondContact O-N 3.39Å; Y605-C613 CarbonylContact O-C 3.6Å; Y605-C613 WeakPolarHBondContact O-CA 3.39Å; Y605-F614 WeakPolarHBondContact CD2-O 3.38Å; Y605-F614 PolarHBondContact N-O 3.12Å; Y605-F614 VanDerWaalsContact N-O 3.11Å; Y605-F614 PolarHBondContact O-N 3.12Å; Y605-M617 HydrophobicContact CD1-CB 3.97Å; Y605-M617 HydrophobicContact CD1-CE 3.61Å; Y605-M617 HydrophobicContact CD1-SD 4.1Å; Y605-M617 HydrophobicContact CD2-CB 4.48Å; Y605-M617 HydrophobicContact CE1-CB 3.89Å; Y605-M617 HydrophobicContact CE1-CE 3.87Å; Y605-M617 HydrophobicContact CE2-CB 4.38Å; Y605-M617 VanDerWaalsContact CE2-N 3.33Å; Y605-M617 HydrophobicContact CG-CB 4.27Å
606E86.1Confident83Confident123 Ų12372.3 Ų72.358%0.57538%0.38SS*.EExtended strand (participates in β ladder)trans-89143.1179.6-176.6169.317800112.8L620E606-L620 WeakPolarHBondContact O-CD2 3.48Å
607C89.4Confident83Confident0 Ų074.2 Ų74.20%039%0.39CS..EExtended strand (participates in β ladder)trans-91.3106.8171-170.50000110.7E609 C610 G611 K612 F614 L620 H624C607-E609 PolarHBondContact O-N 3.38Å; C607-C610 PolarHBondContact O-N 3.48Å; C607-G611 PolarHBondContact O-N 2.85Å; C607-K612 WeakPolarHBondContact CB-O 3.4Å; C607-K612 PolarHBondContact N-O 2.93Å; C607-F614 HydrophobicContact CB-CE2 4.42Å; C607-L620 HydrophobicContact CB-CD1 3.46Å; C607-L620 VanDerWaalsContact CB-CD1 3.46Å; C607-H624 PolarHBondContact SG-CE1 3.48Å
608Y85.4Confident83.1Confident187 Ų18774.1 Ų74.173%0.73340%0.398SS*.THydrogen-bonded Turntrans-57.6-21.9-179.769.2-89.2000114.2H624Y608-H624 AromaticContact CD1-CE1 3.73Å; Y608-H624 AromaticContact CE1-CE1 3.37Å; Y608-H624 WeakPolarHBondContact CE1-CE1 3.49Å
609E84.8Confident83.2Confident84 Ų8475.2 Ų75.239%0.39339%0.394SS..THydrogen-bonded Turntrans-81.7-15-179.8-58.7174.3116.300113.3C607 H624 H627C607-E609 PolarHBondContact O-N 3.38Å; E609-H624 IonicContact OE2-CE1 3.39Å; E609-H624 PolarHBondContact OE2-CE1 3.27Å; E609-H624 IonicContact OE2-CG 3.82Å; E609-H624 IonicContact OE2-ND1 2.67Å; E609-H624 PolarHBondContact OE2-ND1 3.13Å; E609-H627 WeakPolarHBondContact OE2-CB 3.39Å; E609-H627 IonicContact OE2-CD2 3.41Å; E609-H627 PolarHBondContact OE2-CD2 3.13Å; E609-H627 IonicContact OE2-CG 3.53Å
610C87.4Confident83.5Confident47 Ų4772.3 Ų72.332%0.31838%0.38SS..THydrogen-bonded Turntrans-15810.1-174.7710000116.8C607 K612 H623 H627C607-C610 PolarHBondContact O-N 3.48Å; C610-K612 PolarHBondContact O-N 3.18Å; C610-K612 VanDerWaalsContact O-N 3.14Å; C610-H623 PolarHBondContact SG-NE2 3.22Å; C610-H627 PolarHBondContact SG-NE2 2.94Å; C610-H627 VanDerWaalsContact SG-NE2 3.39Å
611G82.7Confident83.8Confident43 Ų4371.3 Ų71.344%0.44337%0.374SS..THydrogen-bonded Turntrans65.212.1179.100000115.5C607 C613C607-G611 PolarHBondContact O-N 2.85Å; G611-C613 PolarHBondContact O-N 3.02Å
612K85.3Confident84.2Confident120 Ų12071.4 Ų71.452%0.52236%0.363SS..EExtended strand (participates in β ladder)trans-84.4115.2-176.9-72.5175.2-175.2164.40110.9C607 C610 F614C607-K612 WeakPolarHBondContact CB-O 3.4Å; C607-K612 PolarHBondContact N-O 2.93Å; C610-K612 PolarHBondContact O-N 3.18Å; C610-K612 VanDerWaalsContact O-N 3.14Å; K612-F614 HydrophobicContact CB-CE2 3.9Å; K612-F614 HydrophobicContact CB-CZ 4.09Å; K612-F614 VanDerWaalsContact O-CD2 3.25Å; K612-F614 WeakPolarHBondContact O-CD2 3.48Å; K612-F614 WeakPolarHBondContact O-CE2 3.48Å
613C84.9Confident84.7Confident48 Ų4868.5 Ų68.532%0.32435%0.349SS..EExtended strand (participates in β ladder)trans-94.7137.4-178.8-46.40000112.7K603 Y605 G611K603-C613 HydrophobicContact CB-CB 3.58Å; K603-C613 HydrophobicContact CD-CB 4.2Å; K603-C613 WeakPolarHBondContact CD-O 3.23Å; K603-C613 HydrophobicContact CG-CB 4.44Å; Y605-C613 CarbonylContact O-C 3.6Å; Y605-C613 WeakPolarHBondContact O-CA 3.39Å; G611-C613 PolarHBondContact O-N 3.02Å
614F83.9Confident85Confident47 Ų4764 Ų6421%0.20633%0.331CS..EExtended strand (participates in β ladder)trans-123.7149.9-176.8-59.8-89.2000111.3K603 A604 Y605 C607 K612 Q616 L620 H623K603-F614 CarbonylContact C-O 3.56Å; K603-F614 WeakPolarHBondContact CA-O 3.38Å; A604-F614 PolarHBondContact N-O 3.31Å; Y605-F614 WeakPolarHBondContact CD2-O 3.38Å; Y605-F614 PolarHBondContact N-O 3.12Å; Y605-F614 VanDerWaalsContact N-O 3.11Å; Y605-F614 PolarHBondContact O-N 3.12Å; C607-F614 HydrophobicContact CB-CE2 4.42Å; K612-F614 HydrophobicContact CB-CE2 3.9Å; K612-F614 HydrophobicContact CB-CZ 4.09Å; K612-F614 VanDerWaalsContact O-CD2 3.25Å; K612-F614 WeakPolarHBondContact O-CD2 3.48Å; K612-F614 WeakPolarHBondContact O-CE2 3.48Å; F614-Q616 VanDerWaalsContact C-N 3.33Å; F614-L620 HydrophobicContact CD2-CB 4.02Å; F614-L620 HydrophobicContact CD2-CD1 3.91Å; F614-L620 HydrophobicContact CE2-CD1 4.04Å; F614-L620 HydrophobicContact CG-CB 4.47Å; F614-H623 HydrophobicContact CE1-CB 4.29Å; F614-H623 HydrophobicContact CE2-CB 3.86Å; F614-H623 AromaticContact CE2-CD2 3.42Å; F614-H623 VanDerWaalsContact CE2-CD2 3.42Å; F614-H623 WeakPolarHBondContact CE2-CD2 3.29Å; F614-H623 AromaticContact CE2-CG 3.76Å; F614-H623 HydrophobicContact CZ-CB 3.58Å; F614-H623 AromaticContact CZ-CD2 3.42Å; F614-H623 VanDerWaalsContact CZ-CD2 3.42Å; F614-H623 WeakPolarHBondContact CZ-CD2 3.34Å; F614-H623 AromaticContact CZ-CG 3.39Å
615S82.7Confident85.4Confident30 Ų3064.1 Ų64.121%0.2132%0.319CS..SBendtrans-81.7-8.3176.856.10000114.4R597 E602R597-S615 PolarHBondContact NH1-O 2.9Å; E602-S615 WeakPolarHBondContact O-CB 3.37Å
616Q83.7Confident85.4Confident34 Ų3466.1 Ų66.116%0.15933%0.334CS..SBendtrans-140.6132.3179.9-60.9177.254.600111.2R594 F614 S618 Y619 L620R594-Q616 HydrophobicContact CG-CG 4.16Å; F614-Q616 VanDerWaalsContact C-N 3.33Å; Q616-S618 PolarHBondContact O-N 2.65Å; Q616-Y619 HydrophobicContact CB-CD2 3.86Å; Q616-Y619 HydrophobicContact CB-CE2 4.16Å; Q616-Y619 HydrophobicContact CB-CG 4.24Å; Q616-Y619 HydrophobicContact CG-CD2 4.25Å; Q616-Y619 HydrophobicContact CG-CE2 4.08Å; Q616-Y619 PolarHBondContact NE2-OH 3.46Å; Q616-Y619 PolarHBondContact O-N 2.84Å; Q616-L620 PolarHBondContact O-N 3.14Å
617M85.1Confident85.3Confident99 Ų9963.7 Ų63.749%0.48832%0.322SS..Hα-helixtrans-54.6-37176.1-178.561.387.500112.4Y605 Y619 L620 T621Y605-M617 HydrophobicContact CD1-CB 3.97Å; Y605-M617 HydrophobicContact CD1-CE 3.61Å; Y605-M617 HydrophobicContact CD1-SD 4.1Å; Y605-M617 HydrophobicContact CD2-CB 4.48Å; Y605-M617 HydrophobicContact CE1-CB 3.89Å; Y605-M617 HydrophobicContact CE1-CE 3.87Å; Y605-M617 HydrophobicContact CE2-CB 4.38Å; Y605-M617 VanDerWaalsContact CE2-N 3.33Å; Y605-M617 HydrophobicContact CG-CB 4.27Å; M617-Y619 VanDerWaalsContact C-N 3.25Å; M617-Y619 PolarHBondContact O-N 2.94Å; M617-L620 CarbonylContact O-C 3.12Å; M617-L620 WeakPolarHBondContact O-CA 3.38Å; M617-L620 WeakPolarHBondContact O-CB 3.44Å; M617-L620 PolarHBondContact O-N 3.34Å; M617-L620 HydrophobicContact SD-CB 4.44Å; M617-L620 HydrophobicContact SD-CD2 4.02Å; M617-T621 PolarHBondContact O-N 3.25Å; M617-T621 PolarHBondContact O-OG1 2.85Å; M617-T621 VanDerWaalsContact O-OG1 3.04Å
618S85Confident85.1Confident57 Ų5767.1 Ų67.140%0.39935%0.346SS..Hα-helixtrans-59.8-32.3176.851.40000113.6Q616 I622Q616-S618 PolarHBondContact O-N 2.65Å; S618-I622 WeakPolarHBondContact O-CB 3.45Å; S618-I622 WeakPolarHBondContact O-CD1 3.15Å; S618-I622 WeakPolarHBondContact O-CG1 3.25Å; S618-I622 PolarHBondContact O-N 3.48Å; S618-I622 VanDerWaalsContact O-N 3.14Å
619Y86Confident84.9Confident113 Ų11360.4 Ų60.444%0.44333%0.334SS..Hα-helixtrans-75.5-35.7174.2-60.5-26.4000111.6Q616 M617 I622 H623Q616-Y619 HydrophobicContact CB-CD2 3.86Å; Q616-Y619 HydrophobicContact CB-CE2 4.16Å; Q616-Y619 HydrophobicContact CB-CG 4.24Å; Q616-Y619 HydrophobicContact CG-CD2 4.25Å; Q616-Y619 HydrophobicContact CG-CE2 4.08Å; Q616-Y619 PolarHBondContact NE2-OH 3.46Å; Q616-Y619 PolarHBondContact O-N 2.84Å; M617-Y619 VanDerWaalsContact C-N 3.25Å; M617-Y619 PolarHBondContact O-N 2.94Å; Y619-I622 PolarHBondContact O-N 2.95Å; Y619-H623 WeakPolarHBondContact O-CB 3.2Å; Y619-H623 PolarHBondContact O-N 3.34Å
620L87.1Confident84.9Confident12 Ų1261 Ų616%0.06334%0.337CS..Hα-helixtrans-64.4-46.8172.5177.960.1000111.6E606 C607 F614 Q616 M617 I622 H623 H624E606-L620 WeakPolarHBondContact O-CD2 3.48Å; C607-L620 HydrophobicContact CB-CD1 3.46Å; C607-L620 VanDerWaalsContact CB-CD1 3.46Å; F614-L620 HydrophobicContact CD2-CB 4.02Å; F614-L620 HydrophobicContact CD2-CD1 3.91Å; F614-L620 HydrophobicContact CE2-CD1 4.04Å; F614-L620 HydrophobicContact CG-CB 4.47Å; Q616-L620 PolarHBondContact O-N 3.14Å; M617-L620 CarbonylContact O-C 3.12Å; M617-L620 WeakPolarHBondContact O-CA 3.38Å; M617-L620 WeakPolarHBondContact O-CB 3.44Å; M617-L620 PolarHBondContact O-N 3.34Å; M617-L620 HydrophobicContact SD-CB 4.44Å; M617-L620 HydrophobicContact SD-CD2 4.02Å; L620-I622 VanDerWaalsContact C-N 3.29Å; L620-I622 PolarHBondContact O-N 3.41Å; L620-H623 CarbonylContact O-C 3.06Å; L620-H623 WeakPolarHBondContact O-CA 3.33Å; L620-H623 WeakPolarHBondContact O-CB 3.43Å; L620-H623 PolarHBondContact O-N 3.01Å; L620-H624 WeakPolarHBondContact CD1-NE2 3.48Å; L620-H624 PolarHBondContact O-CD2 3.36Å; L620-H624 VanDerWaalsContact O-CD2 3.26Å; L620-H624 PolarHBondContact O-N 3.14Å
621T85.1Confident84.9Confident69 Ų6965.2 Ų65.242%0.42335%0.349SS..Hα-helixtrans-59-39.8174.6-46.40000112M617 H623M617-T621 PolarHBondContact O-N 3.25Å; M617-T621 PolarHBondContact O-OG1 2.85Å; M617-T621 VanDerWaalsContact O-OG1 3.04Å; T621-H623 VanDerWaalsContact C-N 3.28Å; T621-H623 PolarHBondContact O-N 3.37Å
622I84.8Confident85.1Confident50 Ų5066.5 Ų66.526%0.25635%0.35SS..Hα-helixtrans-71.3-24.5174.9-72.5169.8000111.9S618 Y619 L620 R644S618-I622 WeakPolarHBondContact O-CB 3.45Å; S618-I622 WeakPolarHBondContact O-CD1 3.15Å; S618-I622 WeakPolarHBondContact O-CG1 3.25Å; S618-I622 PolarHBondContact O-N 3.48Å; S618-I622 VanDerWaalsContact O-N 3.14Å; Y619-I622 PolarHBondContact O-N 2.95Å; L620-I622 VanDerWaalsContact C-N 3.29Å; L620-I622 PolarHBondContact O-N 3.41Å; I622-R644 HydrophobicContact CG2-CG 4.22Å; I622-R644 VanDerWaalsContact CG2-CZ 3.49Å
623H86.8Confident85.3Confident19 Ų1963.2 Ų63.29%0.08834%0.336CS..Hα-helixtrans-78.3-41.5176.6-174.945000112.5C610 F614 Y619 L620 T621 R625 I626 H627C610-H623 PolarHBondContact SG-NE2 3.22Å; F614-H623 HydrophobicContact CE1-CB 4.29Å; F614-H623 HydrophobicContact CE2-CB 3.86Å; F614-H623 AromaticContact CE2-CD2 3.42Å; F614-H623 VanDerWaalsContact CE2-CD2 3.42Å; F614-H623 WeakPolarHBondContact CE2-CD2 3.29Å; F614-H623 AromaticContact CE2-CG 3.76Å; F614-H623 HydrophobicContact CZ-CB 3.58Å; F614-H623 AromaticContact CZ-CD2 3.42Å; F614-H623 VanDerWaalsContact CZ-CD2 3.42Å; F614-H623 WeakPolarHBondContact CZ-CD2 3.34Å; F614-H623 AromaticContact CZ-CG 3.39Å; Y619-H623 WeakPolarHBondContact O-CB 3.2Å; Y619-H623 PolarHBondContact O-N 3.34Å; L620-H623 CarbonylContact O-C 3.06Å; L620-H623 WeakPolarHBondContact O-CA 3.33Å; L620-H623 WeakPolarHBondContact O-CB 3.43Å; L620-H623 PolarHBondContact O-N 3.01Å; T621-H623 VanDerWaalsContact C-N 3.28Å; T621-H623 PolarHBondContact O-N 3.37Å; H623-R625 PolarHBondContact O-N 3.25Å; H623-R625 VanDerWaalsContact O-N 3.12Å; H623-I626 VanDerWaalsContact O-CB 3.25Å; H623-I626 WeakPolarHBondContact O-CB 3.3Å; H623-I626 WeakPolarHBondContact O-CG1 3.42Å; H623-I626 PolarHBondContact O-N 3.3Å; H623-H627 AromaticContact CD2-NE2 3.95Å; H623-H627 AromaticContact CE1-NE2 3.91Å; H623-H627 AromaticContact NE2-NE2 3.43Å; H623-H627 PolarHBondContact NE2-NE2 3.48Å
624H84.8Confident85.4Confident41 Ų4166.5 Ų66.519%0.1935%0.346CS..Hα-helixtrans-55.5-29.9175.8-78.3-67.9000112.9C607 Y608 E609 L620 I626 H627 S628C607-H624 PolarHBondContact SG-CE1 3.48Å; Y608-H624 AromaticContact CD1-CE1 3.73Å; Y608-H624 AromaticContact CE1-CE1 3.37Å; Y608-H624 WeakPolarHBondContact CE1-CE1 3.49Å; E609-H624 IonicContact OE2-CE1 3.39Å; E609-H624 PolarHBondContact OE2-CE1 3.27Å; E609-H624 IonicContact OE2-CG 3.82Å; E609-H624 IonicContact OE2-ND1 2.67Å; E609-H624 PolarHBondContact OE2-ND1 3.13Å; L620-H624 WeakPolarHBondContact CD1-NE2 3.48Å; L620-H624 PolarHBondContact O-CD2 3.36Å; L620-H624 VanDerWaalsContact O-CD2 3.26Å; L620-H624 PolarHBondContact O-N 3.14Å; H624-I626 PolarHBondContact O-N 3.31Å; H624-I626 VanDerWaalsContact O-N 3.11Å; H624-H627 PolarHBondContact O-N 3.45Å; H624-S628 PolarHBondContact O-N 3.26Å; H624-S628 PolarHBondContact O-OG 2.98Å
625R87.6Confident85.7Confident55 Ų5564.2 Ų64.221%0.20834%0.336CS..Hα-helixtrans-63.8-11.6172.5-60.8-164.8176.2137.87.9115.5H623 G629 E630 S643H623-R625 PolarHBondContact O-N 3.25Å; H623-R625 VanDerWaalsContact O-N 3.12Å; R625-G629 CarbonylContact O-C 3.57Å; R625-G629 WeakPolarHBondContact O-CA 3.44Å; R625-G629 PolarHBondContact O-N 2.98Å; R625-E630 HydrophobicContact CB-CB 4.11Å; R625-E630 HydrophobicContact CG-CB 3.84Å; R625-E630 IonicContact NE-OE2 3.98Å; R625-E630 PolarHBondContact NE-OE2 2.87Å; R625-E630 PolarHBondContact O-N 3.37Å; R625-S643 PolarHBondContact NH1-O 3Å; R625-S643 VanDerWaalsContact NH1-O 3.11Å
626I84Confident85.9Confident110 Ų11069.9 Ų69.956%0.56436%0.364SS*.Hα-helixtrans-80.1-34.2170.8-56.3-175.3000109.9H623 H624H623-I626 VanDerWaalsContact O-CB 3.25Å; H623-I626 WeakPolarHBondContact O-CB 3.3Å; H623-I626 WeakPolarHBondContact O-CG1 3.42Å; H623-I626 PolarHBondContact O-N 3.3Å; H624-I626 PolarHBondContact O-N 3.31Å; H624-I626 VanDerWaalsContact O-N 3.11Å
627H84.6Confident85.9Confident73 Ų7374.2 Ų74.234%0.33839%0.385SS..Hα-helixtrans-83.5-48178.8-55.3-55.3000111.6E609 C610 H623 H624 G629E609-H627 WeakPolarHBondContact OE2-CB 3.39Å; E609-H627 IonicContact OE2-CD2 3.41Å; E609-H627 PolarHBondContact OE2-CD2 3.13Å; E609-H627 IonicContact OE2-CG 3.53Å; C610-H627 PolarHBondContact SG-NE2 2.94Å; C610-H627 VanDerWaalsContact SG-NE2 3.39Å; H623-H627 AromaticContact CD2-NE2 3.95Å; H623-H627 AromaticContact CE1-NE2 3.91Å; H623-H627 AromaticContact NE2-NE2 3.43Å; H623-H627 PolarHBondContact NE2-NE2 3.48Å; H624-H627 PolarHBondContact O-N 3.45Å; H627-G629 PolarHBondContact O-N 3.11Å
628S84.3Confident86Confident71 Ų7171.8 Ų71.850%0.49738%0.376SS..SBendtrans-75.9-7.4177.169.40000114.5H624 E630H624-S628 PolarHBondContact O-N 3.26Å; H624-S628 PolarHBondContact O-OG 2.98Å; S628-E630 PolarHBondContact O-N 3.35Å; S628-E630 VanDerWaalsContact O-N 3.09Å; S628-E630 WeakPolarHBondContact OG-CG 3.27Å
629G82.1Confident86Confident46 Ų4671.1 Ų71.147%0.47438%0.379SS..  trans67.81.5-17800000115.7R625 H627 K631R625-G629 CarbonylContact O-C 3.57Å; R625-G629 WeakPolarHBondContact O-CA 3.44Å; R625-G629 PolarHBondContact O-N 2.98Å; H627-G629 PolarHBondContact O-N 3.11Å; G629-K631 PolarHBondContact O-N 2.96Å
630E85.6Confident86Confident98 Ų9871.4 Ų71.446%0.45838%0.382SS..  trans-51.7127.9-175.3-89.1-177.6-15600113.9R625 S628 P632 S643R625-E630 HydrophobicContact CB-CB 4.11Å; R625-E630 HydrophobicContact CG-CB 3.84Å; R625-E630 IonicContact NE-OE2 3.98Å; R625-E630 PolarHBondContact NE-OE2 2.87Å; R625-E630 PolarHBondContact O-N 3.37Å; S628-E630 PolarHBondContact O-N 3.35Å; S628-E630 VanDerWaalsContact O-N 3.09Å; S628-E630 WeakPolarHBondContact OG-CG 3.27Å; E630-P632 HydrophobicContact CB-CG 4.33Å; E630-S643 WeakPolarHBondContact O-CB 3.34Å
631K87.1Confident86.1Confident134 Ų13472.7 Ų72.758%0.58340%0.395SS*.  trans-126.270.6174.9-70.8163177.2174.70111.7G629 F633 A641 F642G629-K631 PolarHBondContact O-N 2.96Å; K631-F633 PolarHBondContact O-N 2.67Å; K631-A641 HydrophobicContact CB-CB 3.66Å; K631-A641 HydrophobicContact CD-CB 4.31Å; K631-F642 CarbonylContact C-O 3.55Å; K631-F642 VanDerWaalsContact CA-O 3.31Å; K631-F642 WeakPolarHBondContact CA-O 3.41Å
632P87.2Confident86.2Confident70 Ų7071.7 Ų71.746%0.45539%0.385SS..  trans-74.47.5-168.9-17.133.7000115.8E630E630-P632 HydrophobicContact CB-CG 4.33Å
633F88.4Confident86.2Confident52 Ų5270.9 Ų70.923%0.22838%0.383CS..EExtended strand (participates in β ladder)trans-126.893.6-174.3-54.1-71.6000109.8K631 F642 R644 M645 L648K631-F633 PolarHBondContact O-N 2.67Å; F633-F642 WeakPolarHBondContact CD2-O 3.44Å; F633-F642 PolarHBondContact N-O 3.25Å; F633-F642 PolarHBondContact O-N 3.22Å; F633-R644 VanDerWaalsContact CD2-C 3.42Å; F633-M645 HydrophobicContact CD1-CB 3.97Å; F633-M645 HydrophobicContact CD1-CE 3.55Å; F633-M645 HydrophobicContact CD1-SD 3.97Å; F633-M645 HydrophobicContact CD2-CB 4.44Å; F633-M645 HydrophobicContact CE1-CB 3.94Å; F633-M645 HydrophobicContact CE1-CE 3.82Å; F633-M645 HydrophobicContact CE2-CB 4.4Å; F633-M645 HydrophobicContact CG-CB 4.21Å; F633-M645 HydrophobicContact CZ-CB 4.15Å; F633-L648 HydrophobicContact CB-CB 4.26Å; F633-L648 HydrophobicContact CB-CD2 3.84Å
634E87.4Confident86.1Confident116 Ų11674.3 Ų74.354%0.54240%0.395SS..EExtended strand (participates in β ladder)trans-89149.5179.8-162172.5157.400112.5G639 A641 L648E634-G639 WeakPolarHBondContact OE1-CA 3.38Å; E634-A641 HydrophobicContact CG-CB 4.49Å; E634-L648 WeakPolarHBondContact O-CD2 3.28Å
635C90.1Very high86.1Confident0 Ų077.1 Ų77.10%041%0.41CS..  trans-93.8109.2172.8-175.40000110.3E637 C638 G639 K640 L648 Y652C635-E637 PolarHBondContact O-N 2.8Å; C635-C638 PolarHBondContact O-N 2.99Å; C635-C638 VanDerWaalsContact O-N 3.1Å; C635-G639 PolarHBondContact O-N 3.16Å; C635-K640 HydrophobicContact CB-CB 4.45Å; C635-K640 WeakPolarHBondContact CB-O 3.23Å; C635-K640 PolarHBondContact N-O 3.07Å; C635-L648 HydrophobicContact CB-CD1 3.54Å; C635-Y652 WeakPolarHBondContact SG-CE1 3.37Å
636N86.4Confident86Confident148 Ų14877.8 Ų77.879%0.79142%0.423SS*.THydrogen-bonded Turntrans-60.2-19-177.3-62.518.7000113.5Y652N636-Y652 PolarHBondContact N-OH 2.88Å
637E84.1Confident86.1Confident126 Ų12677.8 Ų77.859%0.58942%0.417SS*.THydrogen-bonded Turntrans-89.2-16.3-178-62.6173.3158.800113.2C635 Y652 H655C635-E637 PolarHBondContact O-N 2.8Å; E637-Y652 HydrophobicContact CG-CE1 4.27Å; E637-Y652 WeakPolarHBondContact OE2-CD1 3.49Å; E637-H655 WeakPolarHBondContact OE2-CB 3.38Å; E637-H655 IonicContact OE2-CD2 3.2Å; E637-H655 PolarHBondContact OE2-CD2 3.18Å; E637-H655 IonicContact OE2-CG 3.36Å; E637-H655 VanDerWaalsContact OE2-CG 3.25Å
638C88Confident86.1Confident47 Ų4774.7 Ų74.732%0.31840%0.402SS..THydrogen-bonded Turntrans-154.511.1-177.372.40000116.8C635 K640 H651 H655C635-C638 PolarHBondContact O-N 2.99Å; C635-C638 VanDerWaalsContact O-N 3.1Å; C638-K640 PolarHBondContact O-N 3.49Å; C638-K640 VanDerWaalsContact O-N 3.12Å; C638-H651 PolarHBondContact SG-NE2 3.44Å; C638-H655 WeakPolarHBondContact CB-NE2 3.36Å; C638-H655 PolarHBondContact SG-NE2 3.37Å; C638-H655 VanDerWaalsContact SG-NE2 3.38Å
639G83.6Confident86.2Confident43 Ų4374.7 Ų74.744%0.44340%0.4SS..  trans68.35.3177.500000115.7E634 C635 A641E634-G639 WeakPolarHBondContact OE1-CA 3.38Å; C635-G639 PolarHBondContact O-N 3.16Å; G639-A641 PolarHBondContact O-N 2.84Å
640K87.8Confident86.2Confident119 Ų11974.1 Ų74.152%0.51739%0.387SS..  trans-77.2116.6-177-72.3177.3-175.3167.30110.9C635 C638 F642C635-K640 HydrophobicContact CB-CB 4.45Å; C635-K640 WeakPolarHBondContact CB-O 3.23Å; C635-K640 PolarHBondContact N-O 3.07Å; C638-K640 PolarHBondContact O-N 3.49Å; C638-K640 VanDerWaalsContact O-N 3.12Å; K640-F642 HydrophobicContact CB-CE2 3.79Å; K640-F642 HydrophobicContact CB-CZ 4.08Å; K640-F642 VanDerWaalsContact O-CD2 3.27Å; K640-F642 WeakPolarHBondContact O-CD2 3.43Å; K640-F642 WeakPolarHBondContact O-CE2 3.42Å
641A88.1Confident86.2Confident40 Ų4070.6 Ų70.633%0.33137%0.371SS..EExtended strand (participates in β ladder)trans-94.9138.3-179.900000113.2K631 E634 G639K631-A641 HydrophobicContact CB-CB 3.66Å; K631-A641 HydrophobicContact CD-CB 4.31Å; E634-A641 HydrophobicContact CG-CB 4.49Å; G639-A641 PolarHBondContact O-N 2.84Å
642F87.4Confident86Confident47 Ų4767.6 Ų67.621%0.20636%0.356CS..EExtended strand (participates in β ladder)trans-126.5148.3-176.7-60.2-93.2000112.2K631 F633 K640 R644 L648 H651K631-F642 CarbonylContact C-O 3.55Å; K631-F642 VanDerWaalsContact CA-O 3.31Å; K631-F642 WeakPolarHBondContact CA-O 3.41Å; F633-F642 WeakPolarHBondContact CD2-O 3.44Å; F633-F642 PolarHBondContact N-O 3.25Å; F633-F642 PolarHBondContact O-N 3.22Å; K640-F642 HydrophobicContact CB-CE2 3.79Å; K640-F642 HydrophobicContact CB-CZ 4.08Å; K640-F642 VanDerWaalsContact O-CD2 3.27Å; K640-F642 WeakPolarHBondContact O-CD2 3.43Å; K640-F642 WeakPolarHBondContact O-CE2 3.42Å; F642-R644 VanDerWaalsContact C-N 3.33Å; F642-R644 PolarHBondContact O-N 3.31Å; F642-L648 HydrophobicContact CB-CB 4.48Å; F642-L648 HydrophobicContact CD2-CB 4.01Å; F642-L648 HydrophobicContact CD2-CD1 3.99Å; F642-L648 HydrophobicContact CE2-CD1 4.11Å; F642-L648 HydrophobicContact CG-CB 4.4Å; F642-H651 HydrophobicContact CE1-CB 4.35Å; F642-H651 HydrophobicContact CE2-CB 4.06Å; F642-H651 AromaticContact CE2-CD2 3.33Å; F642-H651 WeakPolarHBondContact CE2-CD2 3.46Å; F642-H651 AromaticContact CE2-CG 3.92Å; F642-H651 HydrophobicContact CZ-CB 3.7Å; F642-H651 AromaticContact CZ-CD2 3.32Å; F642-H651 WeakPolarHBondContact CZ-CD2 3.23Å; F642-H651 AromaticContact CZ-CG 3.53Å
643S85.4Confident85.9Confident33 Ų3366.2 Ų66.223%0.23134%0.342CS..SBendtrans-79.6-11.3178.258.70000114.6R625 E630R625-S643 PolarHBondContact NH1-O 3Å; R625-S643 VanDerWaalsContact NH1-O 3.11Å; E630-S643 WeakPolarHBondContact O-CB 3.34Å
644R84.1Confident85.5Confident91 Ų9167 Ų6734%0.34335%0.351SS..SBendtrans-139.8132.1177.8-50.7-175.9-170.9179.8-5.2111.2I622 F633 F642 S646 Y647 L648I622-R644 HydrophobicContact CG2-CG 4.22Å; I622-R644 VanDerWaalsContact CG2-CZ 3.49Å; F633-R644 VanDerWaalsContact CD2-C 3.42Å; F642-R644 VanDerWaalsContact C-N 3.33Å; F642-R644 PolarHBondContact O-N 3.31Å; R644-S646 PolarHBondContact O-N 2.79Å; R644-S646 VanDerWaalsContact O-N 3.14Å; R644-Y647 HydrophobicContact CB-CD2 3.72Å; R644-Y647 HydrophobicContact CB-CE2 3.98Å; R644-Y647 HydrophobicContact CB-CG 4.39Å; R644-Y647 VanDerWaalsContact CD-CE2 3.47Å; R644-Y647 HydrophobicContact CG-CD2 3.99Å; R644-Y647 HydrophobicContact CG-CE2 3.76Å; R644-Y647 PolarHBondContact NH1-OH 3.28Å; R644-Y647 PolarHBondContact O-N 3.47Å; R644-L648 PolarHBondContact O-N 2.97Å
645M85.1Confident85.3Confident101 Ų10166 Ų6650%0.49835%0.346SS..Hα-helixtrans-51.8-37.3175.2-175.763.489.300112.6F633 Y647 L648 T649F633-M645 HydrophobicContact CD1-CB 3.97Å; F633-M645 HydrophobicContact CD1-CE 3.55Å; F633-M645 HydrophobicContact CD1-SD 3.97Å; F633-M645 HydrophobicContact CD2-CB 4.44Å; F633-M645 HydrophobicContact CE1-CB 3.94Å; F633-M645 HydrophobicContact CE1-CE 3.82Å; F633-M645 HydrophobicContact CE2-CB 4.4Å; F633-M645 HydrophobicContact CG-CB 4.21Å; F633-M645 HydrophobicContact CZ-CB 4.15Å; M645-Y647 PolarHBondContact O-N 2.8Å; M645-L648 WeakPolarHBondContact O-CB 3.41Å; M645-L648 PolarHBondContact O-N 2.76Å; M645-L648 VanDerWaalsContact O-N 3.08Å; M645-L648 HydrophobicContact SD-CD2 3.99Å; M645-T649 PolarHBondContact O-N 3.45Å; M645-T649 PolarHBondContact O-OG1 3.08Å
646S84.4Confident84.8Confident68 Ų6870.1 Ų70.148%0.47638%0.375SS..Hα-helixtrans-60.5-26.2177.859.10000114.5R644 V650R644-S646 PolarHBondContact O-N 2.79Å; R644-S646 VanDerWaalsContact O-N 3.14Å; S646-V650 WeakPolarHBondContact O-CG2 3.36Å; S646-V650 PolarHBondContact O-N 3.21Å
647Y86.3Confident84.4Confident110 Ų11065 Ų6543%0.43136%0.357SS..Hα-helixtrans-80.2-40174.2-60.2-41.5000110.8R644 M645 V650 H651R644-Y647 HydrophobicContact CB-CD2 3.72Å; R644-Y647 HydrophobicContact CB-CE2 3.98Å; R644-Y647 HydrophobicContact CB-CG 4.39Å; R644-Y647 VanDerWaalsContact CD-CE2 3.47Å; R644-Y647 HydrophobicContact CG-CD2 3.99Å; R644-Y647 HydrophobicContact CG-CE2 3.76Å; R644-Y647 PolarHBondContact NH1-OH 3.28Å; R644-Y647 PolarHBondContact O-N 3.47Å; M645-Y647 PolarHBondContact O-N 2.8Å; Y647-V650 PolarHBondContact O-N 3.45Å; Y647-H651 WeakPolarHBondContact O-CB 3.44Å; Y647-H651 PolarHBondContact O-N 2.96Å
648L86.4Confident84.2Confident8 Ų863.6 Ų63.64%0.04235%0.35CS..Hα-helixtrans-60.9-45.4172.6177.160.8000112.1F633 E634 C635 F642 R644 M645 V650 H651 Y652F633-L648 HydrophobicContact CB-CB 4.26Å; F633-L648 HydrophobicContact CB-CD2 3.84Å; E634-L648 WeakPolarHBondContact O-CD2 3.28Å; C635-L648 HydrophobicContact CB-CD1 3.54Å; F642-L648 HydrophobicContact CB-CB 4.48Å; F642-L648 HydrophobicContact CD2-CB 4.01Å; F642-L648 HydrophobicContact CD2-CD1 3.99Å; F642-L648 HydrophobicContact CE2-CD1 4.11Å; F642-L648 HydrophobicContact CG-CB 4.4Å; R644-L648 PolarHBondContact O-N 2.97Å; M645-L648 WeakPolarHBondContact O-CB 3.41Å; M645-L648 PolarHBondContact O-N 2.76Å; M645-L648 VanDerWaalsContact O-N 3.08Å; M645-L648 HydrophobicContact SD-CD2 3.99Å; L648-V650 VanDerWaalsContact C-N 3.27Å; L648-V650 PolarHBondContact O-N 3.18Å; L648-H651 WeakPolarHBondContact O-CA 3.44Å; L648-H651 WeakPolarHBondContact O-CB 3.5Å; L648-H651 PolarHBondContact O-N 3.45Å; L648-Y652 HydrophobicContact CD1-CD2 3.94Å; L648-Y652 HydrophobicContact CD1-CE2 3.49Å; L648-Y652 VanDerWaalsContact CD1-CE2 3.49Å; L648-Y652 HydrophobicContact CD2-CE2 3.88Å; L648-Y652 HydrophobicContact CG-CD2 3.9Å; L648-Y652 HydrophobicContact CG-CE2 3.47Å; L648-Y652 VanDerWaalsContact CG-CE2 3.47Å; L648-Y652 WeakPolarHBondContact O-CD2 3.42Å; L648-Y652 PolarHBondContact O-N 3.34Å
649T84.4Confident83.9Confident71 Ų7165.9 Ų65.944%0.43636%0.355SS..Hα-helixtrans-59.2-36.6176.4-49.90000112.7M645M645-T649 PolarHBondContact O-N 3.45Å; M645-T649 PolarHBondContact O-OG1 3.08Å
650V83.3Confident83.8Confident35 Ų3566.4 Ų66.421%0.21235%0.351CS..Hα-helixtrans-79.7-27.21761780000111.5S646 Y647 L648 R653 H672S646-V650 WeakPolarHBondContact O-CG2 3.36Å; S646-V650 PolarHBondContact O-N 3.21Å; Y647-V650 PolarHBondContact O-N 3.45Å; L648-V650 VanDerWaalsContact C-N 3.27Å; L648-V650 PolarHBondContact O-N 3.18Å; V650-R653 WeakPolarHBondContact O-CB 3.34Å; V650-R653 PolarHBondContact O-N 2.92Å; V650-H672 VanDerWaalsContact CG1-CE1 3.41Å; V650-H672 WeakPolarHBondContact CG1-CE1 3.48Å
651H85.6Confident83.6Confident24 Ų2463.7 Ų63.711%0.11134%0.337CS..Hα-helixtrans-69.3-39.8173.2-178.736000112.7C638 F642 Y647 L648 R653 T654C638-H651 PolarHBondContact SG-NE2 3.44Å; F642-H651 HydrophobicContact CE1-CB 4.35Å; F642-H651 HydrophobicContact CE2-CB 4.06Å; F642-H651 AromaticContact CE2-CD2 3.33Å; F642-H651 WeakPolarHBondContact CE2-CD2 3.46Å; F642-H651 AromaticContact CE2-CG 3.92Å; F642-H651 HydrophobicContact CZ-CB 3.7Å; F642-H651 AromaticContact CZ-CD2 3.32Å; F642-H651 WeakPolarHBondContact CZ-CD2 3.23Å; F642-H651 AromaticContact CZ-CG 3.53Å; Y647-H651 WeakPolarHBondContact O-CB 3.44Å; Y647-H651 PolarHBondContact O-N 2.96Å; L648-H651 WeakPolarHBondContact O-CA 3.44Å; L648-H651 WeakPolarHBondContact O-CB 3.5Å; L648-H651 PolarHBondContact O-N 3.45Å; H651-R653 PolarHBondContact O-N 3.27Å; H651-R653 VanDerWaalsContact O-N 3.08Å; H651-T654 PolarHBondContact CE1-OG1 2.95Å; H651-T654 PolarHBondContact ND1-OG1 2.97Å; H651-T654 WeakPolarHBondContact O-CA 3.3Å; H651-T654 WeakPolarHBondContact O-CB 3.18Å; H651-T654 PolarHBondContact O-N 2.83Å; H651-T654 PolarHBondContact O-OG1 3.22Å
652Y82.6Confident83.5Confident70 Ų7066.1 Ų66.128%0.27534%0.342SS..Hα-helixtrans-55.2-28.5173.7-79.3-60000112.7C635 N636 E637 L648 T654 H655 S656C635-Y652 WeakPolarHBondContact SG-CE1 3.37Å; N636-Y652 PolarHBondContact N-OH 2.88Å; E637-Y652 HydrophobicContact CG-CE1 4.27Å; E637-Y652 WeakPolarHBondContact OE2-CD1 3.49Å; L648-Y652 HydrophobicContact CD1-CD2 3.94Å; L648-Y652 HydrophobicContact CD1-CE2 3.49Å; L648-Y652 VanDerWaalsContact CD1-CE2 3.49Å; L648-Y652 HydrophobicContact CD2-CE2 3.88Å; L648-Y652 HydrophobicContact CG-CD2 3.9Å; L648-Y652 HydrophobicContact CG-CE2 3.47Å; L648-Y652 VanDerWaalsContact CG-CE2 3.47Å; L648-Y652 WeakPolarHBondContact O-CD2 3.42Å; L648-Y652 PolarHBondContact O-N 3.34Å; Y652-T654 PolarHBondContact O-N 3Å; Y652-H655 PolarHBondContact O-N 3Å; Y652-S656 PolarHBondContact O-N 3.49Å; Y652-S656 PolarHBondContact O-OG 2.97Å
653R84.4Confident83.5Confident41 Ų4163.9 Ų63.916%0.15533%0.332CS..Hα-helixtrans-64.7-19.9172.2-59.5-172.2169.4148.83.9115V650 H651 H655 G657 E658 Y661 Y671V650-R653 WeakPolarHBondContact O-CB 3.34Å; V650-R653 PolarHBondContact O-N 2.92Å; H651-R653 PolarHBondContact O-N 3.27Å; H651-R653 VanDerWaalsContact O-N 3.08Å; R653-H655 VanDerWaalsContact C-N 3.33Å; R653-G657 CarbonylContact O-C 3.18Å; R653-G657 WeakPolarHBondContact O-CA 3.39Å; R653-G657 PolarHBondContact O-N 3.12Å; R653-E658 HydrophobicContact CB-CB 4.4Å; R653-E658 WeakPolarHBondContact CD-OE2 3.38Å; R653-E658 HydrophobicContact CG-CB 4.28Å; R653-E658 WeakPolarHBondContact CG-OE2 3.45Å; R653-E658 IonicContact CZ-OE2 3.58Å; R653-E658 IonicContact NE-OE2 2.79Å; R653-E658 PolarHBondContact NE-OE2 3.29Å; R653-E658 IonicContact NH2-OE2 3.54Å; R653-E658 PolarHBondContact O-N 3.19Å; R653-Y661 PolarHBondContact NH1-OH 2.85Å; R653-Y671 HydrophobicContact CB-CD1 4.29Å
654T80.8Confident83.4Confident70 Ų7068.6 Ų68.643%0.42936%0.36SS..Hα-helixtrans-79.1-19.6173.567.30000112.4H651 Y652H651-T654 PolarHBondContact CE1-OG1 2.95Å; H651-T654 PolarHBondContact ND1-OG1 2.97Å; H651-T654 WeakPolarHBondContact O-CA 3.3Å; H651-T654 WeakPolarHBondContact O-CB 3.18Å; H651-T654 PolarHBondContact O-N 2.83Å; H651-T654 PolarHBondContact O-OG1 3.22Å; Y652-T654 PolarHBondContact O-N 3Å
655H82.4Confident83.4Confident95 Ų9568.8 Ų68.844%0.4437%0.365SS..Hα-helixtrans-90.6-45.6172.3-58.8-53.5000111.3E637 C638 Y652 R653 G657E637-H655 WeakPolarHBondContact OE2-CB 3.38Å; E637-H655 IonicContact OE2-CD2 3.2Å; E637-H655 PolarHBondContact OE2-CD2 3.18Å; E637-H655 IonicContact OE2-CG 3.36Å; E637-H655 VanDerWaalsContact OE2-CG 3.25Å; C638-H655 WeakPolarHBondContact CB-NE2 3.36Å; C638-H655 PolarHBondContact SG-NE2 3.37Å; C638-H655 VanDerWaalsContact SG-NE2 3.38Å; Y652-H655 PolarHBondContact O-N 3Å; R653-H655 VanDerWaalsContact C-N 3.33Å; H655-G657 VanDerWaalsContact C-N 3.27Å; H655-G657 PolarHBondContact O-N 3.34Å
656S80.3Confident83.4Confident86 Ų8666.5 Ų66.560%0.60136%0.358SS*.Hα-helixtrans-76.4-8.5177.569.70000114.9Y652 E658Y652-S656 PolarHBondContact O-N 3.49Å; Y652-S656 PolarHBondContact O-OG 2.97Å; S656-E658 PolarHBondContact O-N 2.91Å; S656-E658 VanDerWaalsContact O-N 3.15Å; S656-E658 WeakPolarHBondContact OG-CB 3.45Å
657G77.6Confident83.2Confident40 Ų4065.3 Ų65.341%0.41236%0.356SS..  trans69.61.4-176.300000115.3R653 H655 K659R653-G657 CarbonylContact O-C 3.18Å; R653-G657 WeakPolarHBondContact O-CA 3.39Å; R653-G657 PolarHBondContact O-N 3.12Å; H655-G657 VanDerWaalsContact C-N 3.27Å; H655-G657 PolarHBondContact O-N 3.34Å; G657-K659 PolarHBondContact O-N 2.8Å
658E79.9Confident83.2Confident96 Ų9666.1 Ų66.145%0.44936%0.362SS..  trans-61.9121.9-172.7-167.2-154.4-172.400112.3R653 S656 P660 Y671R653-E658 HydrophobicContact CB-CB 4.4Å; R653-E658 WeakPolarHBondContact CD-OE2 3.38Å; R653-E658 HydrophobicContact CG-CB 4.28Å; R653-E658 WeakPolarHBondContact CG-OE2 3.45Å; R653-E658 IonicContact CZ-OE2 3.58Å; R653-E658 IonicContact NE-OE2 2.79Å; R653-E658 PolarHBondContact NE-OE2 3.29Å; R653-E658 IonicContact NH2-OE2 3.54Å; R653-E658 PolarHBondContact O-N 3.19Å; S656-E658 PolarHBondContact O-N 2.91Å; S656-E658 VanDerWaalsContact O-N 3.15Å; S656-E658 WeakPolarHBondContact OG-CB 3.45Å; E658-P660 HydrophobicContact CG-CG 3.87Å; E658-P660 WeakPolarHBondContact O-CD 3.22Å; E658-P660 WeakPolarHBondContact OE1-CG 3.42Å; E658-Y671 VanDerWaalsContact O-CD1 3.23Å; E658-Y671 WeakPolarHBondContact O-CD1 2.97Å
659K82.5Confident83.1Confident96 Ų9670.8 Ų70.842%0.41738%0.382SS..  trans-118.980.2177.1-68.1170.7-177.1173.60111.2G657 Y661 K669 F670 Y671G657-K659 PolarHBondContact O-N 2.8Å; K659-Y661 PolarHBondContact O-N 2.8Å; K659-Y661 VanDerWaalsContact O-N 3.15Å; K659-K669 HydrophobicContact CB-CB 3.7Å; K659-K669 HydrophobicContact CD-CB 4.04Å; K659-K669 HydrophobicContact CG-CB 4.49Å; K659-F670 CarbonylContact C-O 3.6Å; K659-Y671 HydrophobicContact CD-CE1 4.29Å; K659-Y671 WeakPolarHBondContact CE-OH 3.46Å; K659-Y671 HydrophobicContact CG-CD1 3.69Å; K659-Y671 HydrophobicContact CG-CD2 4.44Å; K659-Y671 HydrophobicContact CG-CE1 3.53Å; K659-Y671 HydrophobicContact CG-CE2 4.34Å; K659-Y671 HydrophobicContact CG-CG 4.15Å
660P81.8Confident82.9Confident54 Ų5469.6 Ų69.635%0.35137%0.371SS..  trans-74.1-6.3-168.5-19.134000115.6E658E658-P660 HydrophobicContact CG-CG 3.87Å; E658-P660 WeakPolarHBondContact O-CD 3.22Å; E658-P660 WeakPolarHBondContact OE1-CG 3.42Å
661Y82.9Confident82.6Confident61 Ų6171.8 Ų71.824%0.23938%0.376CS..EExtended strand (participates in β ladder)trans-113.294.9-174.4-50.3-64.4000109.7R653 K659 K669 F670 Y671 K673 F676R653-Y661 PolarHBondContact NH1-OH 2.85Å; K659-Y661 PolarHBondContact O-N 2.8Å; K659-Y661 VanDerWaalsContact O-N 3.15Å; Y661-K669 CarbonylContact O-C 3.52Å; Y661-K669 WeakPolarHBondContact O-CA 3.31Å; Y661-F670 WeakPolarHBondContact CD2-O 3.2Å; Y661-F670 PolarHBondContact N-O 2.88Å; Y661-F670 PolarHBondContact O-N 3.45Å; Y661-Y671 WeakPolarHBondContact CE2-O 3.34Å; Y661-K673 HydrophobicContact CD1-CB 4.35Å; Y661-K673 HydrophobicContact CD1-CG 4.41Å; Y661-K673 HydrophobicContact CD2-CB 4.24Å; Y661-K673 HydrophobicContact CE1-CB 4.04Å; Y661-K673 HydrophobicContact CE1-CD 4.19Å; Y661-K673 HydrophobicContact CE1-CG 4.26Å; Y661-K673 HydrophobicContact CE2-CB 3.91Å; Y661-K673 VanDerWaalsContact CE2-N 3.35Å; Y661-K673 HydrophobicContact CG-CB 4.46Å; Y661-F676 HydrophobicContact CG-CB 4.38Å; Y661-F676 HydrophobicContact CG-CG 4.5Å
662E86.4Confident82.3Confident91 Ų9175 Ų7543%0.42539%0.39SS..EExtended strand (participates in β ladder)trans-100.7130.5-179.3176.9159.3-156.200111.5T664 K669 F676E662-T664 PolarHBondContact O-N 2.85Å; E662-K669 HydrophobicContact CB-CD 4.34Å; E662-K669 HydrophobicContact CB-CG 4.11Å; E662-K669 HydrophobicContact CG-CD 4.29Å; E662-K669 HydrophobicContact CG-CG 4.02Å; E662-K669 WeakPolarHBondContact OE1-CE 3.38Å; E662-K669 IonicContact OE1-NZ 3.39Å; E662-K669 PolarHBondContact OE1-NZ 3.39Å; E662-K669 WeakPolarHBondContact OE2-CE 3.46Å; E662-K669 IonicContact OE2-NZ 3.7Å; E662-K669 PolarHBondContact OE2-NZ 2.87Å; E662-F676 WeakPolarHBondContact O-CE2 3.42Å
663C87.6Confident82.2Confident0 Ų077.5 Ų77.50%040%0.403CS..  trans-80.9108.2177.1-179.60000110.3E665 C666 G667 K668 F676 H683C663-E665 PolarHBondContact O-N 2.85Å; C663-E665 VanDerWaalsContact O-N 3.13Å; C663-C666 PolarHBondContact O-N 3.11Å; C663-C666 VanDerWaalsContact O-N 3.16Å; C663-G667 WeakPolarHBondContact O-CA 3.11Å; C663-G667 PolarHBondContact O-N 2.97Å; C663-K668 WeakPolarHBondContact CB-O 3.43Å; C663-K668 PolarHBondContact N-O 3.26Å; C663-F676 HydrophobicContact CB-CE2 4.28Å; C663-H683 VanDerWaalsContact SG-CD2 3.55Å; C663-H683 PolarHBondContact SG-NE2 3.41Å; C663-H683 VanDerWaalsContact SG-NE2 3.36Å
664T83.1Confident82.1Confident132 Ų13279.3 Ų79.381%0.8142%0.422SS*.THydrogen-bonded Turntrans-58.3-23176.450.10000113.6E662E662-T664 PolarHBondContact O-N 2.85Å
665E82.5Confident82.1Confident96 Ų9677.9 Ų77.945%0.44942%0.417SS..THydrogen-bonded Turntrans-84.2-18-178.6-61.5155.4125.400112.9C663 H683C663-E665 PolarHBondContact O-N 2.85Å; C663-E665 VanDerWaalsContact O-N 3.13Å; E665-H683 IonicContact OE2-CD2 4Å; E665-H683 PolarHBondContact OE2-CD2 2.78Å; E665-H683 VanDerWaalsContact OE2-CD2 3.25Å; E665-H683 IonicContact OE2-CG 3.06Å
666C86.4Confident82.3Confident53 Ų5374.6 Ų74.636%0.35840%0.401SS..THydrogen-bonded Turntrans-157.618.8-17978.30000116.5C663 K668 H679 H683C663-C666 PolarHBondContact O-N 3.11Å; C663-C666 VanDerWaalsContact O-N 3.16Å; C666-K668 PolarHBondContact O-N 2.91Å; C666-H679 PolarHBondContact SG-NE2 2.75Å; C666-H683 PolarHBondContact SG-NE2 3.37Å
667G80.7Confident82.5Confident42 Ų4273.8 Ų73.843%0.43339%0.39SS..  trans66.2-4177.200000117.1C663 K669C663-G667 WeakPolarHBondContact O-CA 3.11Å; C663-G667 PolarHBondContact O-N 2.97Å; G667-K669 WeakPolarHBondContact O-CG 3.45Å; G667-K669 PolarHBondContact O-N 2.89Å
668K85Confident82.8Confident127 Ų12775.1 Ų75.155%0.55239%0.393SS*.  trans-69.2123.2-174.8-72.1-179.5-177.5177.90110.7C663 C666 F670C663-K668 WeakPolarHBondContact CB-O 3.43Å; C663-K668 PolarHBondContact N-O 3.26Å; C666-K668 PolarHBondContact O-N 2.91Å; K668-F670 HydrophobicContact CB-CE2 3.67Å; K668-F670 HydrophobicContact CB-CZ 3.94Å; K668-F670 WeakPolarHBondContact O-CD2 3.33Å; K668-F670 VanDerWaalsContact O-CE2 3.23Å; K668-F670 WeakPolarHBondContact O-CE2 3.33Å
669K84.2Confident83Confident107 Ų10771.5 Ų71.547%0.46538%0.377SS..EExtended strand (participates in β ladder)trans-104.1136.5-178-40.5-161.9-167.1-143.40111.7K659 Y661 E662 G667K659-K669 HydrophobicContact CB-CB 3.7Å; K659-K669 HydrophobicContact CD-CB 4.04Å; K659-K669 HydrophobicContact CG-CB 4.49Å; Y661-K669 CarbonylContact O-C 3.52Å; Y661-K669 WeakPolarHBondContact O-CA 3.31Å; E662-K669 HydrophobicContact CB-CD 4.34Å; E662-K669 HydrophobicContact CB-CG 4.11Å; E662-K669 HydrophobicContact CG-CD 4.29Å; E662-K669 HydrophobicContact CG-CG 4.02Å; E662-K669 WeakPolarHBondContact OE1-CE 3.38Å; E662-K669 IonicContact OE1-NZ 3.39Å; E662-K669 PolarHBondContact OE1-NZ 3.39Å; E662-K669 WeakPolarHBondContact OE2-CE 3.46Å; E662-K669 IonicContact OE2-NZ 3.7Å; E662-K669 PolarHBondContact OE2-NZ 2.87Å; G667-K669 WeakPolarHBondContact O-CG 3.45Å; G667-K669 PolarHBondContact O-N 2.89Å
670F81.7Confident83Confident45 Ų4569.3 Ų69.320%0.19737%0.368CS..EExtended strand (participates in β ladder)trans-127.3144.3-172.2-60.3-96.6000112.3K659 Y661 K668 A675 F676 H679K659-F670 CarbonylContact C-O 3.6Å; Y661-F670 WeakPolarHBondContact CD2-O 3.2Å; Y661-F670 PolarHBondContact N-O 2.88Å; Y661-F670 PolarHBondContact O-N 3.45Å; K668-F670 HydrophobicContact CB-CE2 3.67Å; K668-F670 HydrophobicContact CB-CZ 3.94Å; K668-F670 WeakPolarHBondContact O-CD2 3.33Å; K668-F670 VanDerWaalsContact O-CE2 3.23Å; K668-F670 WeakPolarHBondContact O-CE2 3.33Å; F670-A675 HydrophobicContact CD1-CB 3.98Å; F670-F676 HydrophobicContact CB-CB 4.17Å; F670-F676 HydrophobicContact CD2-CB 4.25Å; F670-F676 AromaticContact CD2-CD2 4Å; F670-F676 HydrophobicContact CD2-CD2 4Å; F670-F676 HydrophobicContact CG-CB 4.28Å; F670-H679 HydrophobicContact CE1-CB 4.12Å; F670-H679 HydrophobicContact CE2-CB 4.13Å; F670-H679 AromaticContact CE2-CD2 3.34Å; F670-H679 WeakPolarHBondContact CE2-CD2 3.22Å; F670-H679 AromaticContact CE2-CG 3.86Å; F670-H679 HydrophobicContact CZ-CB 3.61Å; F670-H679 AromaticContact CZ-CD2 3.35Å; F670-H679 WeakPolarHBondContact CZ-CD2 3.38Å; F670-H679 AromaticContact CZ-CG 3.41Å; F670-H679 VanDerWaalsContact CZ-CG 3.41Å
671Y76.5Confident83.1Confident82 Ų8275.1 Ų75.132%0.32238%0.383SS..SBendtrans-73.4-33.4173.7-57.1-77.8000113.2R653 E658 K659 Y661R653-Y671 HydrophobicContact CB-CD1 4.29Å; E658-Y671 VanDerWaalsContact O-CD1 3.23Å; E658-Y671 WeakPolarHBondContact O-CD1 2.97Å; K659-Y671 HydrophobicContact CD-CE1 4.29Å; K659-Y671 WeakPolarHBondContact CE-OH 3.46Å; K659-Y671 HydrophobicContact CG-CD1 3.69Å; K659-Y671 HydrophobicContact CG-CD2 4.44Å; K659-Y671 HydrophobicContact CG-CE1 3.53Å; K659-Y671 HydrophobicContact CG-CE2 4.34Å; K659-Y671 HydrophobicContact CG-CG 4.15Å; Y661-Y671 WeakPolarHBondContact CE2-O 3.34Å
672H78Confident83Confident91 Ų9177.4 Ų77.442%0.42140%0.398SS..  trans-112.4131.7-173.9-64.6-100.1000112.3V650 S674 A675 F676V650-H672 VanDerWaalsContact CG1-CE1 3.41Å; V650-H672 WeakPolarHBondContact CG1-CE1 3.48Å; H672-S674 PolarHBondContact O-N 3.28Å; H672-A675 HydrophobicContact CB-CB 4.15Å; H672-A675 PolarHBondContact O-N 3.23Å; H672-F676 PolarHBondContact O-N 3.24Å
673K81.6Confident82.6Confident122 Ų12275 Ų7553%0.5339%0.387SS..Hα-helixtrans-62.9-28173.9-168.4167.4-176171.90113.1Y661 N677Y661-K673 HydrophobicContact CD1-CB 4.35Å; Y661-K673 HydrophobicContact CD1-CG 4.41Å; Y661-K673 HydrophobicContact CD2-CB 4.24Å; Y661-K673 HydrophobicContact CE1-CB 4.04Å; Y661-K673 HydrophobicContact CE1-CD 4.19Å; Y661-K673 HydrophobicContact CE1-CG 4.26Å; Y661-K673 HydrophobicContact CE2-CB 3.91Å; Y661-K673 VanDerWaalsContact CE2-N 3.35Å; Y661-K673 HydrophobicContact CG-CB 4.46Å; K673-N677 VanDerWaalsContact O-CB 3.28Å; K673-N677 WeakPolarHBondContact O-CB 3.36Å; K673-N677 PolarHBondContact O-N 3.01Å; K673-N677 PolarHBondContact O-OD1 3.13Å
674S81.9Confident81.8Confident79 Ų7984 Ų8455%0.55242%0.421SS*.Hα-helixtrans-65.9-47.2173.447.10000112.2H672 N677 S678H672-S674 PolarHBondContact O-N 3.28Å; S674-N677 PolarHBondContact O-N 3.23Å; S674-S678 WeakPolarHBondContact O-CB 3.2Å; S674-S678 PolarHBondContact O-N 3.46Å; S674-S678 PolarHBondContact O-OG 3.38Å; S674-S678 VanDerWaalsContact O-OG 3.14Å
675A81.9Confident80.7Confident40 Ų4087.7 Ų87.733%0.33142%0.42SS..Hα-helixtrans-62.6-43.9176.300000111.5F670 H672 S678 H679F670-A675 HydrophobicContact CD1-CB 3.98Å; H672-A675 HydrophobicContact CB-CB 4.15Å; H672-A675 PolarHBondContact O-N 3.23Å; A675-S678 PolarHBondContact O-N 2.93Å; A675-H679 WeakPolarHBondContact O-CB 3.49Å; A675-H679 PolarHBondContact O-N 3.01Å
676F85.8Confident79.3Confident26 Ų2685 Ų8511%0.11442%0.418CS..Hα-helixtrans-57.7-51.9173.1173.8-103.6000112.8Y661 E662 C663 F670 H672 S678 H679 Q680Y661-F676 HydrophobicContact CG-CB 4.38Å; Y661-F676 HydrophobicContact CG-CG 4.5Å; E662-F676 WeakPolarHBondContact O-CE2 3.42Å; C663-F676 HydrophobicContact CB-CE2 4.28Å; F670-F676 HydrophobicContact CB-CB 4.17Å; F670-F676 HydrophobicContact CD2-CB 4.25Å; F670-F676 AromaticContact CD2-CD2 4Å; F670-F676 HydrophobicContact CD2-CD2 4Å; F670-F676 HydrophobicContact CG-CB 4.28Å; H672-F676 PolarHBondContact O-N 3.24Å; F676-S678 VanDerWaalsContact C-N 3.3Å; F676-S678 PolarHBondContact O-N 3.3Å; F676-H679 WeakPolarHBondContact O-CB 3.29Å; F676-H679 PolarHBondContact O-N 3.25Å; F676-H679 VanDerWaalsContact O-N 3.1Å; F676-Q680 VanDerWaalsContact CE1-CD 3.46Å; F676-Q680 HydrophobicContact CE1-CG 4.19Å; F676-Q680 HydrophobicContact CE2-CG 4.15Å; F676-Q680 HydrophobicContact CZ-CG 3.98Å; F676-Q680 PolarHBondContact O-N 3.37Å
677N84.6Confident77.6Confident69 Ų6988.1 Ų88.137%0.36943%0.431SS..Hα-helixtrans-60-39.3177.8-73.34.6000111.9K673 S674 R681K673-N677 VanDerWaalsContact O-CB 3.28Å; K673-N677 WeakPolarHBondContact O-CB 3.36Å; K673-N677 PolarHBondContact O-N 3.01Å; K673-N677 PolarHBondContact O-OD1 3.13Å; S674-N677 PolarHBondContact O-N 3.23Å; N677-R681 WeakPolarHBondContact O-CG 3.25Å; N677-R681 PolarHBondContact O-N 3.06Å
678S83.6Confident76Confident68 Ų6893.4 Ų93.448%0.47645%0.446SS..Hα-helixtrans-66.7-36.8175.4-680000112.1S674 A675 F676 R681S674-S678 WeakPolarHBondContact O-CB 3.2Å; S674-S678 PolarHBondContact O-N 3.46Å; S674-S678 PolarHBondContact O-OG 3.38Å; S674-S678 VanDerWaalsContact O-OG 3.14Å; A675-S678 PolarHBondContact O-N 2.93Å; F676-S678 VanDerWaalsContact C-N 3.3Å; F676-S678 PolarHBondContact O-N 3.3Å; S678-R681 WeakPolarHBondContact O-CB 3.26Å; S678-R681 PolarHBondContact O-N 3.3Å
679H85.3Confident74.1Confident21 Ų2194.1 Ų94.110%0.09746%0.456CS..Hα-helixtrans-68.5-43.5175.1174.655.7000112.6C666 F670 A675 F676 R681 I682 H683C666-H679 PolarHBondContact SG-NE2 2.75Å; F670-H679 HydrophobicContact CE1-CB 4.12Å; F670-H679 HydrophobicContact CE2-CB 4.13Å; F670-H679 AromaticContact CE2-CD2 3.34Å; F670-H679 WeakPolarHBondContact CE2-CD2 3.22Å; F670-H679 AromaticContact CE2-CG 3.86Å; F670-H679 HydrophobicContact CZ-CB 3.61Å; F670-H679 AromaticContact CZ-CD2 3.35Å; F670-H679 WeakPolarHBondContact CZ-CD2 3.38Å; F670-H679 AromaticContact CZ-CG 3.41Å; F670-H679 VanDerWaalsContact CZ-CG 3.41Å; A675-H679 WeakPolarHBondContact O-CB 3.49Å; A675-H679 PolarHBondContact O-N 3.01Å; F676-H679 WeakPolarHBondContact O-CB 3.29Å; F676-H679 PolarHBondContact O-N 3.25Å; F676-H679 VanDerWaalsContact O-N 3.1Å; H679-R681 PolarHBondContact O-N 3.05Å; H679-I682 VanDerWaalsContact O-CB 3.24Å; H679-I682 WeakPolarHBondContact O-CB 3.45Å; H679-I682 WeakPolarHBondContact O-CG1 3.4Å; H679-I682 PolarHBondContact O-N 3.16Å; H679-H683 AromaticContact CE1-CE1 3.76Å; H679-H683 AromaticContact CE1-NE2 3.33Å; H679-H683 PolarHBondContact CE1-NE2 2.84Å; H679-H683 VanDerWaalsContact CE1-NE2 3.33Å; H679-H683 AromaticContact NE2-NE2 3.2Å; H679-H683 PolarHBondContact NE2-NE2 2.65Å
680Q81.8Confident72.5Confident50 Ų5094.8 Ų94.823%0.23447%0.469CS..Hα-helixtrans-60.4-26.7174.8-70.9-167.8-59.600113.3F676 I682 R684F676-Q680 VanDerWaalsContact CE1-CD 3.46Å; F676-Q680 HydrophobicContact CE1-CG 4.19Å; F676-Q680 HydrophobicContact CE2-CG 4.15Å; F676-Q680 HydrophobicContact CZ-CG 3.98Å; F676-Q680 PolarHBondContact O-N 3.37Å; Q680-I682 PolarHBondContact O-N 3.5Å; Q680-R684 WeakPolarHBondContact O-CG 3.47Å; Q680-R684 PolarHBondContact O-N 2.82Å
681R83.3Confident71.1Confident175 Ų17599.9 Ų99.966%0.6650%0.497SS*.Hα-helixtrans-67.8-19.9172.7-70169.9-179.7-172.3-3.4113.3N677 S678 H679 R685N677-R681 WeakPolarHBondContact O-CG 3.25Å; N677-R681 PolarHBondContact O-N 3.06Å; S678-R681 WeakPolarHBondContact O-CB 3.26Å; S678-R681 PolarHBondContact O-N 3.3Å; H679-R681 PolarHBondContact O-N 3.05Å; R681-R685 PolarHBondContact O-N 3.16Å
682I81.9Confident69.8Low109 Ų109101.8 Ų101.856%0.55951%0.513SS*.Hα-helixtrans-72.6-50.2176.2-54.2175.8000109.2H679 Q680 R684 R685 G686H679-I682 VanDerWaalsContact O-CB 3.24Å; H679-I682 WeakPolarHBondContact O-CB 3.45Å; H679-I682 WeakPolarHBondContact O-CG1 3.4Å; H679-I682 PolarHBondContact O-N 3.16Å; Q680-I682 PolarHBondContact O-N 3.5Å; I682-R684 VanDerWaalsContact C-N 3.34Å; I682-R684 PolarHBondContact O-N 3.42Å; I682-R685 CarbonylContact O-C 3.57Å; I682-R685 WeakPolarHBondContact O-CA 3.28Å; I682-R685 PolarHBondContact O-N 3.34Å; I682-G686 PolarHBondContact O-N 2.95Å
683H78.2Confident68.4Low42 Ų42105 Ų10519%0.19454%0.538CS..Hα-helixtrans-60.6-42.6176.8-58.4-44.6000112C663 E665 C666 H679 R685 G686 N687C663-H683 VanDerWaalsContact SG-CD2 3.55Å; C663-H683 PolarHBondContact SG-NE2 3.41Å; C663-H683 VanDerWaalsContact SG-NE2 3.36Å; E665-H683 IonicContact OE2-CD2 4Å; E665-H683 PolarHBondContact OE2-CD2 2.78Å; E665-H683 VanDerWaalsContact OE2-CD2 3.25Å; E665-H683 IonicContact OE2-CG 3.06Å; C666-H683 PolarHBondContact SG-NE2 3.37Å; H679-H683 AromaticContact CE1-CE1 3.76Å; H679-H683 AromaticContact CE1-NE2 3.33Å; H679-H683 PolarHBondContact CE1-NE2 2.84Å; H679-H683 VanDerWaalsContact CE1-NE2 3.33Å; H679-H683 AromaticContact NE2-NE2 3.2Å; H679-H683 PolarHBondContact NE2-NE2 2.65Å; H683-R685 PolarHBondContact O-N 3.11Å; H683-G686 PolarHBondContact O-N 3.15Å; H683-G686 VanDerWaalsContact O-N 3.14Å; H683-N687 PolarHBondContact O-N 3.34Å; H683-N687 VanDerWaalsContact O-N 3.09Å
684R68.9Low66.8Low189 Ų189102.8 Ų102.871%0.71355%0.55SS*.Hα-helixtrans-62.3-19.2172.7-71.1-174.5179.7-151.8-1.5114.9Q680 I682Q680-R684 WeakPolarHBondContact O-CG 3.47Å; Q680-R684 PolarHBondContact O-N 2.82Å; I682-R684 VanDerWaalsContact C-N 3.34Å; I682-R684 PolarHBondContact O-N 3.42Å
685R61.1Low65.2Low208 Ų208109.8 Ų109.879%0.78556%0.564SS**Hα-helixtrans-91.3-36.5170.3-90.3-176.1163.7-176.6-6.5112.4R681 I682 H683 N687 M688R681-R685 PolarHBondContact O-N 3.16Å; I682-R685 CarbonylContact O-C 3.57Å; I682-R685 WeakPolarHBondContact O-CA 3.28Å; I682-R685 PolarHBondContact O-N 3.34Å; H683-R685 PolarHBondContact O-N 3.11Å; R685-N687 PolarHBondContact O-N 3.13Å; R685-M688 PolarHBondContact O-N 3.48Å
686G53.8Low63.5Low40 Ų40115.9 Ų115.941%0.41259%0.59SS.*Hα-helixtrans-61.1-42.617800000113I682 H683 M688 N689I682-G686 PolarHBondContact O-N 2.95Å; H683-G686 PolarHBondContact O-N 3.15Å; H683-G686 VanDerWaalsContact O-N 3.14Å; G686-M688 PolarHBondContact O-N 2.86Å; G686-M688 VanDerWaalsContact O-N 3.08Å; G686-N689 PolarHBondContact O-N 3.01Å
687N49.8Very low61.3Low118 Ų118126.5 Ų126.563%0.63165%0.647SS**THydrogen-bonded Turntrans-68.7-5-178.2-784.8000115.1H683 R685H683-N687 PolarHBondContact O-N 3.34Å; H683-N687 VanDerWaalsContact O-N 3.09Å; R685-N687 PolarHBondContact O-N 3.13Å
688M46.5Very low60.1Low153 Ų153129.4 Ų129.475%0.75466%0.661SS**THydrogen-bonded Turntrans-82.9-9.1172.8-71-172.769.300113.7R685 G686R685-M688 PolarHBondContact O-N 3.48Å; G686-M688 PolarHBondContact O-N 2.86Å; G686-M688 VanDerWaalsContact O-N 3.08Å
689N46Very low58.9Low143 Ų143132.6 Ų132.677%0.76567%0.67SS**SBendtrans-107.310.3-173.5-71.914000114.5G686G686-N689 PolarHBondContact O-N 3.01Å
690V50.8Low57.4Low121 Ų121138.8 Ų138.873%0.73370%0.702SS**SBendtrans-128.313-173.8-1580000112.5
691I51.5Low55.9Low152 Ų152144 Ų14478%0.77973%0.73SS**SBendtrans-135.482.2176-48.7177.9000109.3
692D50Low54.2Low122 Ų122142.1 Ų142.165%0.65273%0.734SS**SBend169.483.7124.9-16918.1000111.9
693V48.6Very low52.4Low159 Ų159144.3 Ų144.396%0.96475%0.746SS**SBendtrans-140.634.5164-157.30000109.6
694G47.2Very low50.6Low75 Ų75151.6 Ų151.677%0.77379%0.785SS**SBendtrans-136.916-169.100000114.6
695R48.2Very low49.1Very low225 Ų225148.7 Ų148.785%0.84979%0.791SS**SBendtrans-142.919.6-174.1-117.4-178.2-173.1-145.9-0.9115.9
696L46.4Very low48.2Very low169 Ų169143.8 Ų143.889%0.88579%0.791SS**  trans-137.575.1170.4-76.2177.2000110.9
697L39.1Very low47.6Very low248 Ų248153.2 Ų153.2100%1.29883%0.826SS**  trans-163.50149.9-104.5171.2000108.6

Retrieved 697 of 697 residues in 1498.1 ms (Link to these results)

U.S. Privacy Notice - Disclaimer / Registrations / Copyright Statement - Linking Policy - Notice of Privacy Practices (HIPAA) - Notice of Non‑Discrimination
© Copyright 2026 St. Jude Children's Research Hospital, a not-for-profit, section 501(c)(3).