SYTL2_MOUSE Loading...

Isoform 5 of Synaptotagmin-like protein 2 AlphaSync

Canonical isoform description: Isoform 11 acts as a RAB27A effector protein and plays a role in cytotoxic granule exocytosis in lymphocytes. Required for cytotoxic granule docking at the immunologic synapse. Isoform 1 may play a role in melanosome transport and vesicle trafficking. It controls melanosome distribution in the cell periphery and regulates melanocyte morphology. Isoform 1 acts as a positive mediator of mucus secretion by the surface mucus cells of the stomach. Mediates basal mucus secretion by gastric surface cells by promoting the proper granule biognesis and docking of mucus granules with the apical plasma membrane.

AlphaFold DB , UniProt , Accession Q99N50-5 (canonical: Q99N50), Species MOUSE (Mus musculus, Mouse), Gene Sytl2, Length 910 aa.

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

 

Download Structure   AlphaSync Parameters   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
1M66Low82Confident153 Ų15395.2 Ų95.275%0.75448%0.48SS*.  0143.20-173.2-179.372.200107.6
2I77.5Confident82.5Confident80 Ų8089.6 Ų89.641%0.4145%0.451SS..  trans-78130.6176.5-58.1171.9000108.2L4 I71 I72 S75I2-L4 HydrophobicContact CG2-CD2 3.72Å; I2-L4 HydrophobicContact CG2-CG 3.97Å; I2-I71 HydrophobicContact CB-CG2 4.23Å; I2-I71 HydrophobicContact CD1-CG2 3.75Å; I2-I71 HydrophobicContact CG1-CG2 3.77Å; I2-I72 HydrophobicContact CD1-CD1 4.1Å; I2-S75 VanDerWaalsContact O-CB 3.29Å; I2-S75 WeakPolarHBondContact O-CB 3.11Å; I2-S75 PolarHBondContact O-OG 2.92Å
3D79.5Confident83Confident101 Ų10187.8 Ų87.854%0.5444%0.444SS..  trans-84131.1167-175.48.9000109.3S5 F6D3-S5 VanDerWaalsContact CG-OG 3.3Å; D3-S5 WeakPolarHBondContact OD1-CB 3.45Å; D3-S5 PolarHBondContact OD1-N 2.7Å; D3-S5 PolarHBondContact OD1-OG 2.79Å; D3-S5 PolarHBondContact OD2-OG 3.08Å; D3-F6 VanDerWaalsContact O-CE1 3.29Å; D3-F6 WeakPolarHBondContact O-CE1 3.47Å
4L81.7Confident83.7Confident20 Ų2085.1 Ų85.111%0.10544%0.442CS..  trans-131.817.1178.7-62178.9000111.4I2 F6 L7 Q12 I72 S75 M76I2-L4 HydrophobicContact CG2-CD2 3.72Å; I2-L4 HydrophobicContact CG2-CG 3.97Å; L4-F6 HydrophobicContact CD2-CZ 4.46Å; L4-F6 PolarHBondContact O-N 3.23Å; L4-L7 HydrophobicContact CB-CD1 3.95Å; L4-L7 HydrophobicContact CB-CG 4.47Å; L4-L7 HydrophobicContact CD2-CD1 4.18Å; L4-L7 HydrophobicContact CG-CD1 4.46Å; L4-L7 PolarHBondContact O-N 3.31Å; L4-Q12 PolarHBondContact O-NE2 3.42Å; L4-I72 HydrophobicContact CD1-CD1 3.86Å; L4-I72 HydrophobicContact CD1-CG2 3.89Å; L4-S75 WeakPolarHBondContact CG-OG 3.31Å; L4-S75 PolarHBondContact N-OG 3.33Å; L4-M76 HydrophobicContact CD1-CG 4.28Å
5S77.4Confident84.1Confident74 Ų7483.1 Ų83.152%0.51743%0.431SS..THydrogen-bonded Turntrans-58.7-33-179.955.60000113.3D3 L7D3-S5 VanDerWaalsContact CG-OG 3.3Å; D3-S5 WeakPolarHBondContact OD1-CB 3.45Å; D3-S5 PolarHBondContact OD1-N 2.7Å; D3-S5 PolarHBondContact OD1-OG 2.79Å; D3-S5 PolarHBondContact OD2-OG 3.08Å; S5-L7 VanDerWaalsContact C-N 3.27Å; S5-L7 PolarHBondContact O-N 2.79Å
6F85.3Confident84.5Confident147 Ų14782.5 Ų82.565%0.64543%0.428SS*.THydrogen-bonded Turntrans-72.7-9.7-177.261.4-99.7000115.3D3 L4D3-F6 VanDerWaalsContact O-CE1 3.29Å; D3-F6 WeakPolarHBondContact O-CE1 3.47Å; L4-F6 HydrophobicContact CD2-CZ 4.46Å; L4-F6 PolarHBondContact O-N 3.23Å
7L83.7Confident84.9Confident19 Ų1982.9 Ų82.910%0.09943%0.426CS..  trans-75.5143.1-179-63174.8000111.8L4 S5 E11 Q12 I15 K79L4-L7 HydrophobicContact CB-CD1 3.95Å; L4-L7 HydrophobicContact CB-CG 4.47Å; L4-L7 HydrophobicContact CD2-CD1 4.18Å; L4-L7 HydrophobicContact CG-CD1 4.46Å; L4-L7 PolarHBondContact O-N 3.31Å; S5-L7 VanDerWaalsContact C-N 3.27Å; S5-L7 PolarHBondContact O-N 2.79Å; L7-E11 VanDerWaalsContact CA-OE2 3.3Å; L7-E11 WeakPolarHBondContact CA-OE2 3.2Å; L7-E11 HydrophobicContact CB-CB 4.16Å; L7-E11 HydrophobicContact CD2-CB 4.23Å; L7-E11 WeakPolarHBondContact CD2-OE2 3.39Å; L7-Q12 HydrophobicContact CB-CG 3.61Å; L7-Q12 HydrophobicContact CD1-CG 3.9Å; L7-Q12 HydrophobicContact CG-CG 4.45Å; L7-I15 HydrophobicContact CD1-CD1 3.58Å; L7-K79 PolarHBondContact O-NZ 3.16Å
8T86.8Confident85.4Confident66 Ų6683.4 Ų83.441%0.40543%0.433SS..  trans-68.4170.9171.582.50000111.4E10 E11 Q12T8-E10 WeakPolarHBondContact CB-OE2 3.42Å; T8-E10 PolarHBondContact OG1-N 3.28Å; T8-E10 PolarHBondContact OG1-OE2 3.34Å; T8-E11 PolarHBondContact N-OE2 3.04Å; T8-E11 WeakPolarHBondContact OG1-CG 3.45Å; T8-E11 PolarHBondContact OG1-N 2.94Å; T8-Q12 WeakPolarHBondContact O-CB 3.28Å; T8-Q12 VanDerWaalsContact O-CG 3.3Å; T8-Q12 WeakPolarHBondContact O-CG 3.35Å; T8-Q12 PolarHBondContact O-N 3.43Å; T8-Q12 VanDerWaalsContact O-N 3.1Å
9E85.5Confident85.8Confident158 Ų15880.1 Ų80.174%0.73842%0.416SS*.Hα-helixtrans-69.2-38.1178.6-173.8159.2-162.500111.6Q12 D13E9-Q12 PolarHBondContact O-N 3.09Å; E9-D13 WeakPolarHBondContact O-CB 3.38Å; E9-D13 PolarHBondContact O-N 3.36Å
10E88Confident86Confident138 Ų13881.9 Ų81.965%0.64542%0.422SS*.Hα-helixtrans-65.9-39.5175.9-47.584.2169.100111.8T8 Q12 A14T8-E10 WeakPolarHBondContact CB-OE2 3.42Å; T8-E10 PolarHBondContact OG1-N 3.28Å; T8-E10 PolarHBondContact OG1-OE2 3.34Å; E10-Q12 VanDerWaalsContact C-N 3.35Å; E10-A14 VanDerWaalsContact O-CB 3.26Å; E10-A14 WeakPolarHBondContact O-CB 3.37Å; E10-A14 PolarHBondContact O-N 3.29Å
11E90.2Very high86.3Confident91 Ų9185.6 Ų85.643%0.42543%0.431SS..Hα-helixtrans-64.3-39.6173.2-72-178.6138.800111.8L7 T8 I15L7-E11 VanDerWaalsContact CA-OE2 3.3Å; L7-E11 WeakPolarHBondContact CA-OE2 3.2Å; L7-E11 HydrophobicContact CB-CB 4.16Å; L7-E11 HydrophobicContact CD2-CB 4.23Å; L7-E11 WeakPolarHBondContact CD2-OE2 3.39Å; T8-E11 PolarHBondContact N-OE2 3.04Å; T8-E11 WeakPolarHBondContact OG1-CG 3.45Å; T8-E11 PolarHBondContact OG1-N 2.94Å; E11-I15 WeakPolarHBondContact O-CB 3.39Å; E11-I15 WeakPolarHBondContact O-CD1 3.4Å; E11-I15 VanDerWaalsContact O-CG1 3.29Å; E11-I15 WeakPolarHBondContact O-CG1 3.25Å; E11-I15 PolarHBondContact O-N 2.89Å
12Q88.6Confident87.5Confident28 Ų2882.4 Ų82.413%0.13142%0.417CS..Hα-helixtrans-73.7-38.9179.9-73.6177.6-17.700112.8L4 L7 T8 E9 E10 I15 L16 K79L4-Q12 PolarHBondContact O-NE2 3.42Å; L7-Q12 HydrophobicContact CB-CG 3.61Å; L7-Q12 HydrophobicContact CD1-CG 3.9Å; L7-Q12 HydrophobicContact CG-CG 4.45Å; T8-Q12 WeakPolarHBondContact O-CB 3.28Å; T8-Q12 VanDerWaalsContact O-CG 3.3Å; T8-Q12 WeakPolarHBondContact O-CG 3.35Å; T8-Q12 PolarHBondContact O-N 3.43Å; T8-Q12 VanDerWaalsContact O-N 3.1Å; E9-Q12 PolarHBondContact O-N 3.09Å; E10-Q12 VanDerWaalsContact C-N 3.35Å; Q12-I15 PolarHBondContact O-N 2.91Å; Q12-L16 WeakPolarHBondContact O-CB 3.48Å; Q12-L16 PolarHBondContact O-N 3.21Å; Q12-K79 VanDerWaalsContact NE2-CD 3.33Å; Q12-K79 VanDerWaalsContact OE1-CD 3.22Å
13D89.4Confident88.1Confident66 Ų6680.1 Ų80.135%0.35341%0.41SS..Hα-helixtrans-63.8-43.5170.9170.265.4000111.5E9 I15 L16 K17E9-D13 WeakPolarHBondContact O-CB 3.38Å; E9-D13 PolarHBondContact O-N 3.36Å; D13-I15 VanDerWaalsContact C-N 3.32Å; D13-I15 PolarHBondContact O-N 2.86Å; D13-L16 PolarHBondContact O-N 3.45Å; D13-K17 VanDerWaalsContact CG-NZ 3.28Å; D13-K17 WeakPolarHBondContact O-CB 3.12Å; D13-K17 WeakPolarHBondContact O-CG 3.26Å; D13-K17 PolarHBondContact O-N 3.16Å; D13-K17 WeakPolarHBondContact OD1-CD 3.23Å; D13-K17 WeakPolarHBondContact OD1-CE 3.38Å; D13-K17 IonicContact OD1-NZ 2.79Å; D13-K17 PolarHBondContact OD1-NZ 3.35Å; D13-K17 VanDerWaalsContact OD1-NZ 3.13Å; D13-K17 WeakPolarHBondContact OD2-CD 2.95Å; D13-K17 VanDerWaalsContact OD2-CE 3.3Å; D13-K17 WeakPolarHBondContact OD2-CE 3.4Å; D13-K17 IonicContact OD2-NZ 3.68Å; D13-K17 PolarHBondContact OD2-NZ 3.43Å
14A91.9Very high88.7Confident51 Ų5177.3 Ų77.342%0.42140%0.401SS..Hα-helixtrans-58.4-43.4174.100000112E10 V18E10-A14 VanDerWaalsContact O-CB 3.26Å; E10-A14 WeakPolarHBondContact O-CB 3.37Å; E10-A14 PolarHBondContact O-N 3.29Å; A14-V18 WeakPolarHBondContact O-CG2 3.27Å; A14-V18 PolarHBondContact O-N 3.12Å
15I90.8Very high89.1Confident55 Ų5582.2 Ų82.228%0.28243%0.427SS..Hα-helixtrans-67-41.1175.6-73.4163.3000111.6L7 E11 Q12 D13 V18 L19 I72 M76L7-I15 HydrophobicContact CD1-CD1 3.58Å; E11-I15 WeakPolarHBondContact O-CB 3.39Å; E11-I15 WeakPolarHBondContact O-CD1 3.4Å; E11-I15 VanDerWaalsContact O-CG1 3.29Å; E11-I15 WeakPolarHBondContact O-CG1 3.25Å; E11-I15 PolarHBondContact O-N 2.89Å; Q12-I15 PolarHBondContact O-N 2.91Å; D13-I15 VanDerWaalsContact C-N 3.32Å; D13-I15 PolarHBondContact O-N 2.86Å; I15-V18 PolarHBondContact O-N 3.06Å; I15-L19 HydrophobicContact CG2-CD1 4.07Å; I15-L19 WeakPolarHBondContact O-CG 3.41Å; I15-L19 PolarHBondContact O-N 3.35Å; I15-I72 HydrophobicContact CG2-CG2 3.67Å; I15-M76 HydrophobicContact CB-SD 4.39Å; I15-M76 HydrophobicContact CG2-CE 4.32Å; I15-M76 HydrophobicContact CG2-SD 3.78Å
16L90.1Very high89.7Confident73 Ų7382.8 Ų82.838%0.38242%0.42SS..Hα-helixtrans-63.8-42176.9-17661.8000111.5Q12 D13 V18 L19 Q20 M76Q12-L16 WeakPolarHBondContact O-CB 3.48Å; Q12-L16 PolarHBondContact O-N 3.21Å; D13-L16 PolarHBondContact O-N 3.45Å; L16-V18 VanDerWaalsContact C-N 3.28Å; L16-V18 PolarHBondContact O-N 3.04Å; L16-L19 PolarHBondContact O-N 3.49Å; L16-Q20 WeakPolarHBondContact O-CG 3.22Å; L16-Q20 PolarHBondContact O-N 3.4Å; L16-M76 HydrophobicContact CB-CE 4.24Å; L16-M76 HydrophobicContact CD1-CE 4Å
17K91.9Very high89.9Confident90 Ų9083.1 Ų83.139%0.39142%0.417SS..Hα-helixtrans-66.3-24.8174.1-75.6171.3174.6160.70113.3D13 R21D13-K17 VanDerWaalsContact CG-NZ 3.28Å; D13-K17 WeakPolarHBondContact O-CB 3.12Å; D13-K17 WeakPolarHBondContact O-CG 3.26Å; D13-K17 PolarHBondContact O-N 3.16Å; D13-K17 WeakPolarHBondContact OD1-CD 3.23Å; D13-K17 WeakPolarHBondContact OD1-CE 3.38Å; D13-K17 IonicContact OD1-NZ 2.79Å; D13-K17 PolarHBondContact OD1-NZ 3.35Å; D13-K17 VanDerWaalsContact OD1-NZ 3.13Å; D13-K17 WeakPolarHBondContact OD2-CD 2.95Å; D13-K17 VanDerWaalsContact OD2-CE 3.3Å; D13-K17 WeakPolarHBondContact OD2-CE 3.4Å; D13-K17 IonicContact OD2-NZ 3.68Å; D13-K17 PolarHBondContact OD2-NZ 3.43Å; K17-R21 WeakPolarHBondContact O-CG 3.45Å; K17-R21 PolarHBondContact O-N 3.03Å; K17-R21 PolarHBondContact O-NH1 3.1Å
18V93.7Very high90.3Very high92 Ų9285 Ų8556%0.55844%0.435SS*.Hα-helixtrans-74.6-47.4168.1169.10000110.4A14 I15 L16 Q20 R21 D22A14-V18 WeakPolarHBondContact O-CG2 3.27Å; A14-V18 PolarHBondContact O-N 3.12Å; I15-V18 PolarHBondContact O-N 3.06Å; L16-V18 VanDerWaalsContact C-N 3.28Å; L16-V18 PolarHBondContact O-N 3.04Å; V18-Q20 VanDerWaalsContact C-N 3.29Å; V18-Q20 PolarHBondContact O-N 3.39Å; V18-R21 PolarHBondContact O-N 3.17Å; V18-R21 VanDerWaalsContact O-N 3.15Å; V18-D22 WeakPolarHBondContact O-CB 3.4Å; V18-D22 PolarHBondContact O-N 2.84Å
19L91.9Very high90.3Very high19 Ų1985.9 Ų85.910%0.09944%0.435CS..Hα-helixtrans-62.6-32.2178.7-69.9168.7000113.4I15 L16 A23 A69 I72 R73 M76I15-L19 HydrophobicContact CG2-CD1 4.07Å; I15-L19 WeakPolarHBondContact O-CG 3.41Å; I15-L19 PolarHBondContact O-N 3.35Å; L16-L19 PolarHBondContact O-N 3.49Å; L19-A23 VanDerWaalsContact O-CB 3.3Å; L19-A23 WeakPolarHBondContact O-CB 3.32Å; L19-A23 PolarHBondContact O-N 3.23Å; L19-A69 HydrophobicContact CD2-CB 3.71Å; L19-I72 HydrophobicContact CD1-CB 4.21Å; L19-I72 HydrophobicContact CD1-CG2 3.69Å; L19-R73 HydrophobicContact CD1-CG 3.84Å; L19-M76 HydrophobicContact CD1-CE 3.59Å
20Q90.3Very high90.4Very high116 Ų11683.2 Ų83.254%0.54242%0.422SS..Hα-helixtrans-67.5-43.9172.6-76.6172.3-21.800112L16 V18 A23 A24L16-Q20 WeakPolarHBondContact O-CG 3.22Å; L16-Q20 PolarHBondContact O-N 3.4Å; V18-Q20 VanDerWaalsContact C-N 3.29Å; V18-Q20 PolarHBondContact O-N 3.39Å; Q20-A23 PolarHBondContact O-N 3.02Å; Q20-A24 PolarHBondContact O-N 2.86Å
21R92.3Very high90.5Very high160 Ų16081.2 Ų81.260%0.60441%0.413SS*.Hα-helixtrans-66.1-42.4175.9-72.2-179.3-175.299.5-8.7111.9K17 V18 A23 A24 L25K17-R21 WeakPolarHBondContact O-CG 3.45Å; K17-R21 PolarHBondContact O-N 3.03Å; K17-R21 PolarHBondContact O-NH1 3.1Å; V18-R21 PolarHBondContact O-N 3.17Å; V18-R21 VanDerWaalsContact O-N 3.15Å; R21-A23 VanDerWaalsContact C-N 3.32Å; R21-A23 PolarHBondContact O-N 3.38Å; R21-A24 PolarHBondContact O-N 3.44Å; R21-A24 VanDerWaalsContact O-N 3.1Å; R21-L25 WeakPolarHBondContact O-CB 3.46Å; R21-L25 WeakPolarHBondContact O-CG 3.44Å; R21-L25 PolarHBondContact O-N 2.9Å
22D90.9Very high90.6Very high87 Ų8781.4 Ų81.447%0.46541%0.41SS..Hα-helixtrans-58.8-43.2174.4-169.359.5000111.2V18 A24 K26V18-D22 WeakPolarHBondContact O-CB 3.4Å; V18-D22 PolarHBondContact O-N 2.84Å; D22-A24 VanDerWaalsContact C-N 3.32Å; D22-A24 PolarHBondContact O-N 3.32Å; D22-K26 WeakPolarHBondContact O-CB 3.24Å; D22-K26 PolarHBondContact O-N 3.41Å
23A89.9Confident90.5Very high32 Ų3282.2 Ų82.226%0.26442%0.417SS..Hα-helixtrans-70.9-20.2175.100000114.7L19 Q20 R21 R27L19-A23 VanDerWaalsContact O-CB 3.3Å; L19-A23 WeakPolarHBondContact O-CB 3.32Å; L19-A23 PolarHBondContact O-N 3.23Å; Q20-A23 PolarHBondContact O-N 3.02Å; R21-A23 VanDerWaalsContact C-N 3.32Å; R21-A23 PolarHBondContact O-N 3.38Å; A23-R27 PolarHBondContact O-NE 3.02Å
24A91.8Very high90.5Very high42 Ų4285.8 Ų85.835%0.34743%0.425SS..Hα-helixtrans-82.5-48172.200000111.3Q20 R21 D22 K26 R27 A28Q20-A24 PolarHBondContact O-N 2.86Å; R21-A24 PolarHBondContact O-N 3.44Å; R21-A24 VanDerWaalsContact O-N 3.1Å; D22-A24 VanDerWaalsContact C-N 3.32Å; D22-A24 PolarHBondContact O-N 3.32Å; A24-K26 VanDerWaalsContact C-N 3.28Å; A24-K26 PolarHBondContact O-N 3.47Å; A24-R27 PolarHBondContact O-N 2.85Å; A24-R27 VanDerWaalsContact O-N 3.17Å; A24-A28 PolarHBondContact O-N 3.38Å
25L91.3Very high90.2Very high123 Ų12386.3 Ų86.364%0.64442%0.419SS*.Hα-helixtrans-57-42.6173.4-72.1169.7000111.4R21 R27 A28 E29R21-L25 WeakPolarHBondContact O-CB 3.46Å; R21-L25 WeakPolarHBondContact O-CG 3.44Å; R21-L25 PolarHBondContact O-N 2.9Å; L25-R27 PolarHBondContact O-N 2.74Å; L25-A28 PolarHBondContact O-N 3.3Å; L25-E29 WeakPolarHBondContact O-CB 3.47Å; L25-E29 PolarHBondContact O-N 3.48Å
26K89.6Confident90Very high85 Ų8584.2 Ų84.237%0.3741%0.408SS..Hα-helixtrans-62.2-40.7177179.7165.4172.6171.50112.6D22 A24 E29 E30D22-K26 WeakPolarHBondContact O-CB 3.24Å; D22-K26 PolarHBondContact O-N 3.41Å; A24-K26 VanDerWaalsContact C-N 3.28Å; A24-K26 PolarHBondContact O-N 3.47Å; K26-E29 PolarHBondContact O-N 2.87Å; K26-E30 WeakPolarHBondContact CE-OE1 3.48Å; K26-E30 HydrophobicContact CG-CG 4.35Å; K26-E30 IonicContact NZ-OE1 2.71Å; K26-E30 WeakPolarHBondContact O-CB 3.35Å; K26-E30 VanDerWaalsContact O-CG 3.26Å; K26-E30 WeakPolarHBondContact O-CG 3.04Å; K26-E30 PolarHBondContact O-N 3.44Å
27R90.3Very high89.7Confident154 Ų15484 Ų8458%0.58141%0.411SS*.Hα-helixtrans-65.9-42.7174.8-83.4178.6-71.7116.7-6.4112.3A23 A24 L25 E29 E30 E31A23-R27 PolarHBondContact O-NE 3.02Å; A24-R27 PolarHBondContact O-N 2.85Å; A24-R27 VanDerWaalsContact O-N 3.17Å; L25-R27 PolarHBondContact O-N 2.74Å; R27-E29 VanDerWaalsContact C-N 3.3Å; R27-E29 PolarHBondContact O-N 2.71Å; R27-E30 PolarHBondContact O-N 2.83Å; R27-E31 VanDerWaalsContact O-CB 3.28Å; R27-E31 WeakPolarHBondContact O-CB 3.2Å; R27-E31 PolarHBondContact O-N 3.21Å
28A90.1Very high89.4Confident60 Ų6086.1 Ų86.150%0.49642%0.423SS..Hα-helixtrans-63-36.5175.800000112.2A24 L25 R32A24-A28 PolarHBondContact O-N 3.38Å; L25-A28 PolarHBondContact O-N 3.3Å; A28-R32 WeakPolarHBondContact O-CB 3.44Å; A28-R32 PolarHBondContact O-N 2.92Å
29E87.6Confident88.7Confident83 Ų8389.8 Ų89.839%0.38843%0.431SS..Hα-helixtrans-71.7-42.1174.5179.764.7179.600112.2L25 K26 R27 E31 R32 V33L25-E29 WeakPolarHBondContact O-CB 3.47Å; L25-E29 PolarHBondContact O-N 3.48Å; K26-E29 PolarHBondContact O-N 2.87Å; R27-E29 VanDerWaalsContact C-N 3.3Å; R27-E29 PolarHBondContact O-N 2.71Å; E29-E31 VanDerWaalsContact C-N 3.29Å; E29-E31 PolarHBondContact O-N 3.16Å; E29-R32 PolarHBondContact O-N 3.22Å; E29-R32 IonicContact OE1-CZ 2.68Å; E29-R32 IonicContact OE1-NE 2.77Å; E29-R32 IonicContact OE1-NH2 2.79Å; E29-R32 PolarHBondContact OE1-NH2 2.82Å; E29-R32 IonicContact OE2-CZ 2.88Å; E29-R32 IonicContact OE2-NE 3.15Å; E29-R32 PolarHBondContact OE2-NE 3.47Å; E29-R32 IonicContact OE2-NH2 2.61Å; E29-R32 PolarHBondContact OE2-NH2 3.46Å; E29-V33 WeakPolarHBondContact O-CB 3.3Å; E29-V33 VanDerWaalsContact O-CG2 3.27Å; E29-V33 WeakPolarHBondContact O-CG2 3.02Å; E29-V33 PolarHBondContact O-N 2.93Å
30E88.2Confident88.2Confident103 Ų10389.9 Ų89.948%0.48143%0.431SS..Hα-helixtrans-61.1-38.3173.9-75.6168.1160.900111.4K26 R27 V33 R34K26-E30 WeakPolarHBondContact CE-OE1 3.48Å; K26-E30 HydrophobicContact CG-CG 4.35Å; K26-E30 IonicContact NZ-OE1 2.71Å; K26-E30 WeakPolarHBondContact O-CB 3.35Å; K26-E30 VanDerWaalsContact O-CG 3.26Å; K26-E30 WeakPolarHBondContact O-CG 3.04Å; K26-E30 PolarHBondContact O-N 3.44Å; R27-E30 PolarHBondContact O-N 2.83Å; E30-V33 PolarHBondContact O-N 3.48Å; E30-R34 WeakPolarHBondContact O-CB 3.42Å; E30-R34 PolarHBondContact O-N 2.83Å
31E89.8Confident87.7Confident96 Ų9694.3 Ų94.345%0.44945%0.449SS..Hα-helixtrans-68.4-44.5173.6-172.8138.7-10100112.5R27 E29 V33 R34 H35R27-E31 VanDerWaalsContact O-CB 3.28Å; R27-E31 WeakPolarHBondContact O-CB 3.2Å; R27-E31 PolarHBondContact O-N 3.21Å; E29-E31 VanDerWaalsContact C-N 3.29Å; E29-E31 PolarHBondContact O-N 3.16Å; E31-V33 VanDerWaalsContact C-N 3.27Å; E31-V33 PolarHBondContact O-N 3.15Å; E31-R34 WeakPolarHBondContact O-CB 3.37Å; E31-R34 PolarHBondContact O-N 3.48Å; E31-R34 IonicContact OE1-CZ 3.65Å; E31-R34 IonicContact OE1-NH1 2.67Å; E31-R34 PolarHBondContact OE1-NH1 3.4Å; E31-R34 IonicContact OE1-NH2 2.7Å; E31-R34 PolarHBondContact OE1-NH2 2.84Å; E31-H35 PolarHBondContact O-CD2 3.14Å; E31-H35 PolarHBondContact O-N 2.82Å; E31-H35 VanDerWaalsContact O-N 3.12Å
32R92.1Very high87.3Confident95 Ų9590.3 Ų90.336%0.35844%0.439SS..Hα-helixtrans-58.7-39172.5-171.3-162.866.976.7-4.8111.8A28 E29 L36 M49A28-R32 WeakPolarHBondContact O-CB 3.44Å; A28-R32 PolarHBondContact O-N 2.92Å; E29-R32 PolarHBondContact O-N 3.22Å; E29-R32 IonicContact OE1-CZ 2.68Å; E29-R32 IonicContact OE1-NE 2.77Å; E29-R32 IonicContact OE1-NH2 2.79Å; E29-R32 PolarHBondContact OE1-NH2 2.82Å; E29-R32 IonicContact OE2-CZ 2.88Å; E29-R32 IonicContact OE2-NE 3.15Å; E29-R32 PolarHBondContact OE2-NE 3.47Å; E29-R32 IonicContact OE2-NH2 2.61Å; E29-R32 PolarHBondContact OE2-NH2 3.46Å; R32-L36 PolarHBondContact O-N 2.9Å; R32-M49 PolarHBondContact NH1-O 2.96Å; R32-M49 PolarHBondContact NH2-O 3.32Å
33V87.5Confident87Confident45 Ų4592 Ų9227%0.27345%0.448SS..Hα-helixtrans-73.6-35.6177.6171.40000111.6E29 E30 E31 H35 L36 P37E29-V33 WeakPolarHBondContact O-CB 3.3Å; E29-V33 VanDerWaalsContact O-CG2 3.27Å; E29-V33 WeakPolarHBondContact O-CG2 3.02Å; E29-V33 PolarHBondContact O-N 2.93Å; E30-V33 PolarHBondContact O-N 3.48Å; E31-V33 VanDerWaalsContact C-N 3.27Å; E31-V33 PolarHBondContact O-N 3.15Å; V33-H35 VanDerWaalsContact C-N 3.32Å; V33-H35 PolarHBondContact O-N 3.12Å; V33-L36 VanDerWaalsContact O-CB 3.25Å; V33-L36 WeakPolarHBondContact O-CB 3.05Å; V33-L36 PolarHBondContact O-N 3.05Å; V33-L36 VanDerWaalsContact O-N 3.16Å; V33-P37 WeakPolarHBondContact O-CD 3.26Å
34R87.8Confident86.5Confident140 Ų14096.2 Ų96.253%0.52846%0.463SS..Hα-helixtrans-59.3-40.8173.2-170.3-177.371.6-1352.4112.2E30 E31 L36 P37E30-R34 WeakPolarHBondContact O-CB 3.42Å; E30-R34 PolarHBondContact O-N 2.83Å; E31-R34 WeakPolarHBondContact O-CB 3.37Å; E31-R34 PolarHBondContact O-N 3.48Å; E31-R34 IonicContact OE1-CZ 3.65Å; E31-R34 IonicContact OE1-NH1 2.67Å; E31-R34 PolarHBondContact OE1-NH1 3.4Å; E31-R34 IonicContact OE1-NH2 2.7Å; E31-R34 PolarHBondContact OE1-NH2 2.84Å; R34-L36 VanDerWaalsContact C-N 3.32Å; R34-L36 PolarHBondContact O-N 3.33Å; R34-P37 WeakPolarHBondContact O-CD 3.23Å
35H86.7Confident86Confident62 Ų6299.4 Ų99.429%0.28747%0.47SS..THydrogen-bonded Turntrans-89.614.6177.1-68.1-69.1000114.4E31 V33 E38E31-H35 PolarHBondContact O-CD2 3.14Å; E31-H35 PolarHBondContact O-N 2.82Å; E31-H35 VanDerWaalsContact O-N 3.12Å; V33-H35 VanDerWaalsContact C-N 3.32Å; V33-H35 PolarHBondContact O-N 3.12Å; H35-E38 WeakPolarHBondContact CB-OE2 3.25Å; H35-E38 IonicContact CE1-OE1 2.79Å; H35-E38 IonicContact CE1-OE2 3.19Å; H35-E38 IonicContact CG-OE2 3.1Å; H35-E38 VanDerWaalsContact ND1-CD 3.27Å; H35-E38 IonicContact ND1-OE1 3.13Å; H35-E38 PolarHBondContact ND1-OE1 3.47Å; H35-E38 VanDerWaalsContact ND1-OE1 3.08Å; H35-E38 IonicContact ND1-OE2 3.29Å; H35-E38 PolarHBondContact ND1-OE2 2.66Å
36L85.3Confident85.8Confident11 Ų1195 Ų956%0.05845%0.447CS..SBendtrans-85-40.2179.9-162.465.7000114.1R32 V33 R34 E38 K39 I40 L46 M49R32-L36 PolarHBondContact O-N 2.9Å; V33-L36 VanDerWaalsContact O-CB 3.25Å; V33-L36 WeakPolarHBondContact O-CB 3.05Å; V33-L36 PolarHBondContact O-N 3.05Å; V33-L36 VanDerWaalsContact O-N 3.16Å; R34-L36 VanDerWaalsContact C-N 3.32Å; R34-L36 PolarHBondContact O-N 3.33Å; L36-E38 PolarHBondContact O-N 3.16Å; L36-K39 PolarHBondContact O-N 3.13Å; L36-I40 HydrophobicContact CD1-CD1 3.7Å; L36-I40 HydrophobicContact CD1-CG1 4.36Å; L36-I40 HydrophobicContact CG-CD1 4.03Å; L36-I40 PolarHBondContact O-N 3.08Å; L36-L46 HydrophobicContact CB-CD1 3.97Å; L36-L46 HydrophobicContact CD2-CD1 3.85Å; L36-L46 HydrophobicContact CG-CD1 3.69Å; L36-M49 HydrophobicContact CD1-CB 4.48Å; L36-M49 VanDerWaalsContact CD2-C 3.42Å; L36-M49 HydrophobicContact CD2-CB 3.85Å; L36-M49 WeakPolarHBondContact CD2-O 2.76Å
37P84.3Confident85.6Confident70 Ų7095 Ų9546%0.45545%0.447SS..THydrogen-bonded Turntrans-62-29.1175.2-21.733.3000113.3V33 R34 K39 L46V33-P37 WeakPolarHBondContact O-CD 3.26Å; R34-P37 WeakPolarHBondContact O-CD 3.23Å; P37-K39 PolarHBondContact O-N 2.75Å; P37-L46 HydrophobicContact CB-CD1 4.49Å; P37-L46 HydrophobicContact CB-CD2 4.26Å; P37-L46 HydrophobicContact CG-CD1 4.11Å; P37-L46 HydrophobicContact CG-CD2 4.21Å
38E85.2Confident85.4Confident134 Ų13491.8 Ų91.863%0.62644%0.442SS*.THydrogen-bonded Turntrans-61.8-27.6174.3-62.4169.7173.300112.3H35 L36H35-E38 WeakPolarHBondContact CB-OE2 3.25Å; H35-E38 IonicContact CE1-OE1 2.79Å; H35-E38 IonicContact CE1-OE2 3.19Å; H35-E38 IonicContact CG-OE2 3.1Å; H35-E38 VanDerWaalsContact ND1-CD 3.27Å; H35-E38 IonicContact ND1-OE1 3.13Å; H35-E38 PolarHBondContact ND1-OE1 3.47Å; H35-E38 VanDerWaalsContact ND1-OE1 3.08Å; H35-E38 IonicContact ND1-OE2 3.29Å; H35-E38 PolarHBondContact ND1-OE2 2.66Å; L36-E38 PolarHBondContact O-N 3.16Å
39K80.4Confident85Confident168 Ų16893.7 Ų93.773%0.7344%0.441SS*.THydrogen-bonded Turntrans-105.5-20.6-174.1-65.6176.4-177.61740113.6L36 P37L36-K39 PolarHBondContact O-N 3.13Å; P37-K39 PolarHBondContact O-N 2.75Å
40I80.1Confident85Confident21 Ų2190.6 Ų90.611%0.10843%0.429CS..  trans-133.1113.7-173-54.6-179.2000109.7L36 Q45 L46 M49L36-I40 HydrophobicContact CD1-CD1 3.7Å; L36-I40 HydrophobicContact CD1-CG1 4.36Å; L36-I40 HydrophobicContact CG-CD1 4.03Å; L36-I40 PolarHBondContact O-N 3.08Å; I40-Q45 HydrophobicContact CG2-CB 3.77Å; I40-L46 HydrophobicContact CG2-CB 4.27Å; I40-M49 HydrophobicContact CD1-CB 4.15Å; I40-M49 HydrophobicContact CD1-CE 3.93Å; I40-M49 HydrophobicContact CD1-CG 4.34Å; I40-M49 HydrophobicContact CD1-SD 3.45Å; I40-M49 WeakPolarHBondContact CD1-SD 3.39Å
41K80.3Confident84.9Confident210 Ų21086.7 Ų86.791%0.91342%0.416SS*.  trans-91.8-7.9179.4-62.8-174.4178.7-177.20114.7
42D84.8Confident84.7Confident75 Ų7586.8 Ų86.840%0.40142%0.416SS..  trans-90.8117.5173166.737000110.3Q44 Q45 L46D42-Q44 PolarHBondContact O-N 3.28Å; D42-Q44 PolarHBondContact OD1-N 3.28Å; D42-Q45 HydrophobicContact CB-CB 4.3Å; D42-Q45 PolarHBondContact O-N 2.79Å; D42-Q45 WeakPolarHBondContact OD2-CB 3.35Å; D42-Q45 VanDerWaalsContact OD2-CG 3.32Å; D42-Q45 WeakPolarHBondContact OD2-CG 3.33Å; D42-Q45 PolarHBondContact OD2-N 3.44Å; D42-L46 VanDerWaalsContact O-CB 3.24Å; D42-L46 WeakPolarHBondContact O-CB 3.26Å; D42-L46 PolarHBondContact O-N 2.8Å
43D83Confident84.5Confident122 Ų12288.9 Ų88.965%0.65243%0.425SS*.Hα-helixtrans-54.1-34.5175.7-86.8-16.2000113.1L46 K47D43-L46 PolarHBondContact O-N 2.66Å; D43-K47 WeakPolarHBondContact O-CB 3.37Å; D43-K47 WeakPolarHBondContact O-CG 3.44Å; D43-K47 PolarHBondContact O-N 3.23Å
44Q81.3Confident84.4Confident122 Ų12292.1 Ų92.157%0.5744%0.435SS*.Hα-helixtrans-75.9-44.9-175.4-170.464.6800111.3D42 L46 N48D42-Q44 PolarHBondContact O-N 3.28Å; D42-Q44 PolarHBondContact OD1-N 3.28Å; Q44-L46 VanDerWaalsContact C-N 3.35Å; Q44-N48 WeakPolarHBondContact O-CB 3.3Å; Q44-N48 PolarHBondContact O-N 3.43Å; Q44-N48 VanDerWaalsContact O-N 3.08Å; Q44-N48 PolarHBondContact O-ND2 2.97Å
45Q81.1Confident84.1Confident108 Ų10890.9 Ų90.951%0.50543%0.431SS..Hα-helixtrans-62.3-40.1167.1-79.6-169.61.500112.1I40 D42 K47 N48 M49I40-Q45 HydrophobicContact CG2-CB 3.77Å; D42-Q45 HydrophobicContact CB-CB 4.3Å; D42-Q45 PolarHBondContact O-N 2.79Å; D42-Q45 WeakPolarHBondContact OD2-CB 3.35Å; D42-Q45 VanDerWaalsContact OD2-CG 3.32Å; D42-Q45 WeakPolarHBondContact OD2-CG 3.33Å; D42-Q45 PolarHBondContact OD2-N 3.44Å; Q45-K47 PolarHBondContact O-N 3.04Å; Q45-N48 PolarHBondContact O-N 2.88Å; Q45-N48 VanDerWaalsContact O-N 3.16Å; Q45-M49 WeakPolarHBondContact O-CB 3.21Å; Q45-M49 PolarHBondContact O-N 2.83Å
46L86.2Confident84Confident31 Ų3191 Ų9116%0.16243%0.432CS..Hα-helixtrans-61.2-44.8178-176.962.4000111.3L36 P37 I40 D42 D43 Q44 N48 M49 S50L36-L46 HydrophobicContact CB-CD1 3.97Å; L36-L46 HydrophobicContact CD2-CD1 3.85Å; L36-L46 HydrophobicContact CG-CD1 3.69Å; P37-L46 HydrophobicContact CB-CD1 4.49Å; P37-L46 HydrophobicContact CB-CD2 4.26Å; P37-L46 HydrophobicContact CG-CD1 4.11Å; P37-L46 HydrophobicContact CG-CD2 4.21Å; I40-L46 HydrophobicContact CG2-CB 4.27Å; D42-L46 VanDerWaalsContact O-CB 3.24Å; D42-L46 WeakPolarHBondContact O-CB 3.26Å; D42-L46 PolarHBondContact O-N 2.8Å; D43-L46 PolarHBondContact O-N 2.66Å; Q44-L46 VanDerWaalsContact C-N 3.35Å; L46-N48 VanDerWaalsContact C-N 3.34Å; L46-N48 PolarHBondContact O-N 2.86Å; L46-M49 PolarHBondContact O-N 3.2Å; L46-S50 VanDerWaalsContact O-CB 3.22Å; L46-S50 WeakPolarHBondContact O-CB 3.5Å; L46-S50 PolarHBondContact O-N 3.38Å; L46-S50 PolarHBondContact O-OG 2.99Å
47K85.7Confident84Confident86 Ų8692.7 Ų92.737%0.37445%0.447SS..Hα-helixtrans-63.2-36.7173.1-79.4-165.4175.9-152.50113.2D43 Q45 S50 G51 Q52 E56D43-K47 WeakPolarHBondContact O-CB 3.37Å; D43-K47 WeakPolarHBondContact O-CG 3.44Å; D43-K47 PolarHBondContact O-N 3.23Å; Q45-K47 PolarHBondContact O-N 3.04Å; K47-S50 WeakPolarHBondContact CA-OG 3.41Å; K47-S50 PolarHBondContact O-OG 2.93Å; K47-G51 PolarHBondContact O-N 2.85Å; K47-Q52 PolarHBondContact O-N 3.15Å; K47-E56 IonicContact NZ-OE1 2.63Å; K47-E56 PolarHBondContact NZ-OE1 3.33Å
48N85Confident83.9Confident86 Ų8693.3 Ų93.346%0.4644%0.443SS..Hα-helixtrans-68.9-46177.2-72.4-24.6000111.9Q44 Q45 L46 G51Q44-N48 WeakPolarHBondContact O-CB 3.3Å; Q44-N48 PolarHBondContact O-N 3.43Å; Q44-N48 VanDerWaalsContact O-N 3.08Å; Q44-N48 PolarHBondContact O-ND2 2.97Å; Q45-N48 PolarHBondContact O-N 2.88Å; Q45-N48 VanDerWaalsContact O-N 3.16Å; L46-N48 VanDerWaalsContact C-N 3.34Å; L46-N48 PolarHBondContact O-N 2.86Å; N48-G51 PolarHBondContact O-N 3.34Å
49M83.4Confident83.8Confident99 Ų9990.4 Ų90.449%0.48844%0.442SS..Hα-helixtrans-85.7-14.4-175.1-69.9-174.262.200114.8R32 L36 I40 Q45 L46R32-M49 PolarHBondContact NH1-O 2.96Å; R32-M49 PolarHBondContact NH2-O 3.32Å; L36-M49 HydrophobicContact CD1-CB 4.48Å; L36-M49 VanDerWaalsContact CD2-C 3.42Å; L36-M49 HydrophobicContact CD2-CB 3.85Å; L36-M49 WeakPolarHBondContact CD2-O 2.76Å; I40-M49 HydrophobicContact CD1-CB 4.15Å; I40-M49 HydrophobicContact CD1-CE 3.93Å; I40-M49 HydrophobicContact CD1-CG 4.34Å; I40-M49 HydrophobicContact CD1-SD 3.45Å; I40-M49 WeakPolarHBondContact CD1-SD 3.39Å; Q45-M49 WeakPolarHBondContact O-CB 3.21Å; Q45-M49 PolarHBondContact O-N 2.83Å; L46-M49 PolarHBondContact O-N 3.2Å
50S87.3Confident84.1Confident19 Ų1990 Ų9013%0.13344%0.44CS..THydrogen-bonded Turntrans-86.1-13.5165.457.60000113.2L46 K47 Q52L46-S50 VanDerWaalsContact O-CB 3.22Å; L46-S50 WeakPolarHBondContact O-CB 3.5Å; L46-S50 PolarHBondContact O-N 3.38Å; L46-S50 PolarHBondContact O-OG 2.99Å; K47-S50 WeakPolarHBondContact CA-OG 3.41Å; K47-S50 PolarHBondContact O-OG 2.93Å; S50-Q52 PolarHBondContact O-N 3.47Å; S50-Q52 WeakPolarHBondContact OG-CB 3.41Å; S50-Q52 PolarHBondContact OG-N 2.93Å
51G86.4Confident84.2Confident20 Ų2098.9 Ų98.921%0.20647%0.472CS..THydrogen-bonded Turntrans6811-170.600000114.1K47 N48 W53 F54 Y55K47-G51 PolarHBondContact O-N 2.85Å; N48-G51 PolarHBondContact O-N 3.34Å; G51-W53 PolarHBondContact O-N 3.19Å; G51-W53 VanDerWaalsContact O-N 3.16Å; G51-F54 WeakPolarHBondContact O-CB 3.48Å; G51-F54 PolarHBondContact O-N 3.4Å; G51-Y55 WeakPolarHBondContact O-CD2 3.26Å; G51-Y55 PolarHBondContact O-N 2.88Å
52Q85.5Confident84.2Confident98 Ų9893.7 Ų93.746%0.45845%0.451SS..Hα-helixtrans-57.1-35.6-176.1-175.967.8-21.700112.4K47 S50 F54 Y55 E56K47-Q52 PolarHBondContact O-N 3.15Å; S50-Q52 PolarHBondContact O-N 3.47Å; S50-Q52 WeakPolarHBondContact OG-CB 3.41Å; S50-Q52 PolarHBondContact OG-N 2.93Å; Q52-F54 PolarHBondContact O-N 3.19Å; Q52-Y55 PolarHBondContact O-N 3.33Å; Q52-E56 PolarHBondContact O-N 3.21Å
53W87Confident83.7Confident140 Ų140101.9 Ų101.953%0.5348%0.476SS..Hα-helixtrans-58.1-33.817575.9-91.7000113.2G51 A57G51-W53 PolarHBondContact O-N 3.19Å; G51-W53 VanDerWaalsContact O-N 3.16Å; W53-A57 VanDerWaalsContact O-CB 3.29Å; W53-A57 WeakPolarHBondContact O-CB 3.37Å; W53-A57 PolarHBondContact O-N 2.88Å
54F85.8Confident83.2Confident112 Ų112102 Ų10249%0.49148%0.477SS..Hα-helixtrans-73.3-40.4179.2172.2-96.7000111G51 Q52 A57 K58G51-F54 WeakPolarHBondContact O-CB 3.48Å; G51-F54 PolarHBondContact O-N 3.4Å; Q52-F54 PolarHBondContact O-N 3.19Å; F54-A57 PolarHBondContact O-N 3.03Å; F54-K58 VanDerWaalsContact O-CB 3.25Å; F54-K58 WeakPolarHBondContact O-CB 3.33Å; F54-K58 PolarHBondContact O-N 3.43Å
55Y82.3Confident82.8Confident115 Ų115103.9 Ų103.945%0.45148%0.483SS..Hα-helixtrans-67.6-40.9174.4-69-71.8000111.9G51 Q52 A57 K58 A59G51-Y55 WeakPolarHBondContact O-CD2 3.26Å; G51-Y55 PolarHBondContact O-N 2.88Å; Q52-Y55 PolarHBondContact O-N 3.33Å; Y55-A57 PolarHBondContact O-N 3.28Å; Y55-K58 PolarHBondContact O-N 3.17Å; Y55-A59 WeakPolarHBondContact O-CB 3.45Å; Y55-A59 PolarHBondContact O-N 3.19Å
56E84.5Confident82.5Confident64 Ų64104.3 Ų104.330%0.29949%0.488SS..Hα-helixtrans-57-47.1169.8-76.4-169.6-139.900112K47 Q52 A59 K60K47-E56 IonicContact NZ-OE1 2.63Å; K47-E56 PolarHBondContact NZ-OE1 3.33Å; Q52-E56 PolarHBondContact O-N 3.21Å; E56-A59 PolarHBondContact O-N 3.43Å; E56-K60 WeakPolarHBondContact O-CD 3.2Å; E56-K60 VanDerWaalsContact O-CG 3.25Å; E56-K60 WeakPolarHBondContact O-CG 3.26Å; E56-K60 PolarHBondContact O-N 3.07Å; E56-K60 VanDerWaalsContact O-N 3.07Å; E56-K60 IonicContact OE2-NZ 3.44Å; E56-K60 PolarHBondContact OE2-NZ 2.63Å
57A84.6Confident82.1Confident46 Ų46106 Ų10638%0.3849%0.494SS..Hα-helixtrans-67.1-39.4179.800000112.5W53 F54 Y55 K60 R61W53-A57 VanDerWaalsContact O-CB 3.29Å; W53-A57 WeakPolarHBondContact O-CB 3.37Å; W53-A57 PolarHBondContact O-N 2.88Å; F54-A57 PolarHBondContact O-N 3.03Å; Y55-A57 PolarHBondContact O-N 3.28Å; A57-K60 PolarHBondContact O-N 3.38Å; A57-R61 PolarHBondContact O-N 3.37Å
58K82.5Confident82Confident83 Ų83104.1 Ų104.136%0.36150%0.5SS..Hα-helixtrans-61-47.7174.8-177.7-178.5175.6-174.40111F54 Y55 K60 R61 H62F54-K58 VanDerWaalsContact O-CB 3.25Å; F54-K58 WeakPolarHBondContact O-CB 3.33Å; F54-K58 PolarHBondContact O-N 3.43Å; Y55-K58 PolarHBondContact O-N 3.17Å; K58-K60 VanDerWaalsContact C-N 3.33Å; K58-K60 PolarHBondContact O-N 3.08Å; K58-R61 PolarHBondContact O-N 2.85Å; K58-R61 VanDerWaalsContact O-N 3.13Å; K58-H62 PolarHBondContact O-N 3.17Å
59A83.4Confident82.1Confident73 Ų73101 Ų10160%0.60349%0.486SS*.Hα-helixtrans-64.5-34.1178.100000113Y55 E56 R61Y55-A59 WeakPolarHBondContact O-CB 3.45Å; Y55-A59 PolarHBondContact O-N 3.19Å; E56-A59 PolarHBondContact O-N 3.43Å; A59-R61 VanDerWaalsContact C-N 3.29Å; A59-R61 PolarHBondContact O-N 3.27Å
60K85.3Confident82.1Confident159 Ų15999.3 Ų99.369%0.69148%0.479SS*.Hα-helixtrans-68.9-24.3174-71162.7-166.1166.20112.9E56 A57 K58E56-K60 WeakPolarHBondContact O-CD 3.2Å; E56-K60 VanDerWaalsContact O-CG 3.25Å; E56-K60 WeakPolarHBondContact O-CG 3.26Å; E56-K60 PolarHBondContact O-N 3.07Å; E56-K60 VanDerWaalsContact O-N 3.07Å; E56-K60 IonicContact OE2-NZ 3.44Å; E56-K60 PolarHBondContact OE2-NZ 2.63Å; A57-K60 PolarHBondContact O-N 3.38Å; K58-K60 VanDerWaalsContact C-N 3.33Å; K58-K60 PolarHBondContact O-N 3.08Å
61R82.5Confident82.1Confident209 Ų209101 Ų10179%0.78949%0.486SS*.Hα-helixtrans-100.4-29.9-177.5-167.7178.1-170.4-176.63.8114.4A57 K58 A59A57-R61 PolarHBondContact O-N 3.37Å; K58-R61 PolarHBondContact O-N 2.85Å; K58-R61 VanDerWaalsContact O-N 3.13Å; A59-R61 VanDerWaalsContact C-N 3.29Å; A59-R61 PolarHBondContact O-N 3.27Å
62H79.8Confident82.1Confident101 Ų101101.9 Ų101.947%0.46849%0.486SS..  trans-128.5121.7-174.9-58.4-82.1000110.2K58 D64K58-H62 PolarHBondContact O-N 3.17Å; H62-D64 VanDerWaalsContact C-N 3.27Å; H62-D64 PolarHBondContact O-N 3.38Å
63R75.7Confident82.1Confident246 Ų246101.3 Ų101.393%0.92848%0.479SS*.  trans-71-23.3176.7-69.1-177.5175.8177.3-2.2112.8K65R63-K65 PolarHBondContact O-N 2.95Å
64D70.7Confident82Confident125 Ų12596.7 Ų96.767%0.66847%0.471SS*.  trans-77.6107.7-175.1-52.4-52.9000111.4H62 I66H62-D64 VanDerWaalsContact C-N 3.27Å; H62-D64 PolarHBondContact O-N 3.38Å; D64-I66 VanDerWaalsContact C-N 3.26Å; D64-I66 PolarHBondContact O-N 3.24Å
65K74.2Confident82Confident162 Ų16291.8 Ų91.870%0.70445%0.451SS*.  trans-72.4-15.5174.5-66.5-172.1-179.9-174.70113.8R63 H67 N104R63-K65 PolarHBondContact O-N 2.95Å; K65-H67 PolarHBondContact O-N 2.81Å; K65-N104 PolarHBondContact NZ-OD1 2.85Å
66I74.3Confident81.9Confident116 Ų11687.8 Ų87.860%0.59544%0.436SS*.  trans-66.4122.1-171.2-47.2177.4000110D64 D70 I71D64-I66 VanDerWaalsContact C-N 3.26Å; D64-I66 PolarHBondContact O-N 3.24Å; I66-D70 HydrophobicContact CG2-CB 4.23Å; I66-I71 HydrophobicContact CG2-CD1 4.23Å; I66-I71 HydrophobicContact CG2-CG1 3.68Å
67H78.4Confident81.6Confident66 Ų6693.2 Ų93.231%0.30645%0.454SS..  trans-74.9146.9174.7-87.266.3000111.1K65 A69 D70 I71K65-H67 PolarHBondContact O-N 2.81Å; H67-A69 PolarHBondContact O-N 2.83Å; H67-D70 WeakPolarHBondContact CB-OD2 3.47Å; H67-D70 WeakPolarHBondContact O-CB 3.33Å; H67-D70 PolarHBondContact O-N 3.02Å; H67-I71 PolarHBondContact O-N 3.1Å
68G83.9Confident80.7Confident48 Ų4899.5 Ų99.550%0.49547%0.468SS..Hα-helixtrans-54.7-40.3177.100000112.5D70 I71 I72G68-D70 PolarHBondContact O-N 3.06Å; G68-I71 PolarHBondContact O-N 3.31Å; G68-I71 VanDerWaalsContact O-N 3.11Å; G68-I72 WeakPolarHBondContact O-CG1 3.41Å; G68-I72 PolarHBondContact O-N 2.79Å
69A86Confident79.7Confident20 Ų20100.1 Ų100.117%0.16547%0.471CS..Hα-helixtrans-54.2-35.4173.700000113.4L19 H67 R73L19-A69 HydrophobicContact CD2-CB 3.71Å; H67-A69 PolarHBondContact O-N 2.83Å; A69-R73 WeakPolarHBondContact O-CB 3.29Å; A69-R73 VanDerWaalsContact O-CG 3.22Å; A69-R73 WeakPolarHBondContact O-CG 3.41Å; A69-R73 PolarHBondContact O-N 3.38Å
70D84.7Confident78.3Confident63 Ų63105.5 Ų105.534%0.33748%0.481SS..Hα-helixtrans-75.3-36.2179-57-39.5000111.8I66 H67 G68 R73 A74I66-D70 HydrophobicContact CG2-CB 4.23Å; H67-D70 WeakPolarHBondContact CB-OD2 3.47Å; H67-D70 WeakPolarHBondContact O-CB 3.33Å; H67-D70 PolarHBondContact O-N 3.02Å; G68-D70 PolarHBondContact O-N 3.06Å; D70-R73 PolarHBondContact O-N 2.95Å; D70-R73 IonicContact OD1-CZ 3.5Å; D70-R73 IonicContact OD1-NE 3.08Å; D70-R73 IonicContact OD1-NH2 3.56Å; D70-R73 PolarHBondContact OD1-NH2 2.87Å; D70-A74 WeakPolarHBondContact O-CB 3.48Å; D70-A74 PolarHBondContact O-N 2.88Å
71I86.5Confident76.1Confident56 Ų56105.6 Ų105.629%0.28749%0.488SS..Hα-helixtrans-63.6-43.1174.9-54.2175.3000110.2I2 I66 H67 G68 S75I2-I71 HydrophobicContact CB-CG2 4.23Å; I2-I71 HydrophobicContact CD1-CG2 3.75Å; I2-I71 HydrophobicContact CG1-CG2 3.77Å; I66-I71 HydrophobicContact CG2-CD1 4.23Å; I66-I71 HydrophobicContact CG2-CG1 3.68Å; H67-I71 PolarHBondContact O-N 3.1Å; G68-I71 PolarHBondContact O-N 3.31Å; G68-I71 VanDerWaalsContact O-N 3.11Å; I71-S75 WeakPolarHBondContact O-CB 3.25Å; I71-S75 PolarHBondContact O-N 3.22Å
72I86.8Confident74Confident37 Ų37100.3 Ų100.319%0.1948%0.48CS..Hα-helixtrans-66.9-48.8175.6-56.1-60000110.6I2 L4 I15 L19 G68 A74 S75 M76I2-I72 HydrophobicContact CD1-CD1 4.1Å; L4-I72 HydrophobicContact CD1-CD1 3.86Å; L4-I72 HydrophobicContact CD1-CG2 3.89Å; I15-I72 HydrophobicContact CG2-CG2 3.67Å; L19-I72 HydrophobicContact CD1-CB 4.21Å; L19-I72 HydrophobicContact CD1-CG2 3.69Å; G68-I72 WeakPolarHBondContact O-CG1 3.41Å; G68-I72 PolarHBondContact O-N 2.79Å; I72-A74 VanDerWaalsContact C-N 3.32Å; I72-A74 PolarHBondContact O-N 2.99Å; I72-S75 PolarHBondContact O-N 2.92Å; I72-S75 VanDerWaalsContact O-N 3.14Å; I72-M76 HydrophobicContact CG2-CE 4.34Å; I72-M76 HydrophobicContact CG2-CG 4.33Å; I72-M76 HydrophobicContact CG2-SD 4.24Å; I72-M76 WeakPolarHBondContact O-CG 3.22Å; I72-M76 PolarHBondContact O-N 2.79Å
73R85.8Confident71.8Confident86 Ų86100.9 Ų100.933%0.32550%0.503SS..Hα-helixtrans-59.7-39177.9-74.5-172.8-67.1-167.73.2112.7L19 A69 D70 R77L19-R73 HydrophobicContact CD1-CG 3.84Å; A69-R73 WeakPolarHBondContact O-CB 3.29Å; A69-R73 VanDerWaalsContact O-CG 3.22Å; A69-R73 WeakPolarHBondContact O-CG 3.41Å; A69-R73 PolarHBondContact O-N 3.38Å; D70-R73 PolarHBondContact O-N 2.95Å; D70-R73 IonicContact OD1-CZ 3.5Å; D70-R73 IonicContact OD1-NE 3.08Å; D70-R73 IonicContact OD1-NH2 3.56Å; D70-R73 PolarHBondContact OD1-NH2 2.87Å; R73-R77 WeakPolarHBondContact O-CD 3.4Å; R73-R77 VanDerWaalsContact O-CG 3.25Å; R73-R77 WeakPolarHBondContact O-CG 3.32Å; R73-R77 PolarHBondContact O-N 3.47Å
74A84.6Confident69.9Low43 Ų4393.8 Ų93.836%0.35550%0.496SS..Hα-helixtrans-68.3-37175.800000112.6D70 I72D70-A74 WeakPolarHBondContact O-CB 3.48Å; D70-A74 PolarHBondContact O-N 2.88Å; I72-A74 VanDerWaalsContact C-N 3.32Å; I72-A74 PolarHBondContact O-N 2.99Å
75S84.4Confident68.1Low10 Ų1092.3 Ų92.37%0.0750%0.502CS..Hα-helixtrans-67.7-51.2176.6-172.30000111.7I2 L4 I71 I72 R77 R78I2-S75 VanDerWaalsContact O-CB 3.29Å; I2-S75 WeakPolarHBondContact O-CB 3.11Å; I2-S75 PolarHBondContact O-OG 2.92Å; L4-S75 WeakPolarHBondContact CG-OG 3.31Å; L4-S75 PolarHBondContact N-OG 3.33Å; I71-S75 WeakPolarHBondContact O-CB 3.25Å; I71-S75 PolarHBondContact O-N 3.22Å; I72-S75 PolarHBondContact O-N 2.92Å; I72-S75 VanDerWaalsContact O-N 3.14Å; S75-R77 VanDerWaalsContact C-N 3.32Å; S75-R77 PolarHBondContact O-N 2.69Å; S75-R78 WeakPolarHBondContact O-CB 3.37Å; S75-R78 PolarHBondContact O-N 3.29Å; S75-R78 VanDerWaalsContact O-N 3.1Å
76M81.3Confident66.3Low30 Ų3094 Ų9415%0.14851%0.512CS..Hα-helixtrans-61.1-37.2-179.7-63.6-167.1-51.100112.9L4 I15 L16 L19 I72 R78 K79L4-M76 HydrophobicContact CD1-CG 4.28Å; I15-M76 HydrophobicContact CB-SD 4.39Å; I15-M76 HydrophobicContact CG2-CE 4.32Å; I15-M76 HydrophobicContact CG2-SD 3.78Å; L16-M76 HydrophobicContact CB-CE 4.24Å; L16-M76 HydrophobicContact CD1-CE 4Å; L19-M76 HydrophobicContact CD1-CE 3.59Å; I72-M76 HydrophobicContact CG2-CE 4.34Å; I72-M76 HydrophobicContact CG2-CG 4.33Å; I72-M76 HydrophobicContact CG2-SD 4.24Å; I72-M76 WeakPolarHBondContact O-CG 3.22Å; I72-M76 PolarHBondContact O-N 2.79Å; M76-R78 PolarHBondContact O-N 2.73Å; M76-R78 VanDerWaalsContact O-N 3.16Å; M76-K79 PolarHBondContact O-N 3.41Å; M76-K79 VanDerWaalsContact O-N 3.08Å
77R77.9Confident64.6Low178 Ų17897 Ų9767%0.67252%0.524SS*.Hα-helixtrans-56.8-29.9176.4-80.4171.8-179.1142.3-4.3113.4R73 S75 K79 K80R73-R77 WeakPolarHBondContact O-CD 3.4Å; R73-R77 VanDerWaalsContact O-CG 3.25Å; R73-R77 WeakPolarHBondContact O-CG 3.32Å; R73-R77 PolarHBondContact O-N 3.47Å; S75-R77 VanDerWaalsContact C-N 3.32Å; S75-R77 PolarHBondContact O-N 2.69Å; R77-K79 VanDerWaalsContact C-N 3.27Å; R77-K79 PolarHBondContact O-N 3.21Å; R77-K80 PolarHBondContact O-N 2.91Å
78R66.7Low62.7Low179 Ų179101.7 Ų101.768%0.67555%0.551SS**THydrogen-bonded Turntrans-69.5-18.9178.8-71.5-172.6171.9-140.9-3.2114.2S75 M76S75-R78 WeakPolarHBondContact O-CB 3.37Å; S75-R78 PolarHBondContact O-N 3.29Å; S75-R78 VanDerWaalsContact O-N 3.1Å; M76-R78 PolarHBondContact O-N 2.73Å; M76-R78 VanDerWaalsContact O-N 3.16Å
79K60.1Low60.6Low95 Ų95108.1 Ų108.141%0.41357%0.565SS.*THydrogen-bonded Turntrans-80.6-18.5176-166177.3170-168.50112.6L7 Q12 M76 R77 L81L7-K79 PolarHBondContact O-NZ 3.16Å; Q12-K79 VanDerWaalsContact NE2-CD 3.33Å; Q12-K79 VanDerWaalsContact OE1-CD 3.22Å; M76-K79 PolarHBondContact O-N 3.41Å; M76-K79 VanDerWaalsContact O-N 3.08Å; R77-K79 VanDerWaalsContact C-N 3.27Å; R77-K79 PolarHBondContact O-N 3.21Å; K79-L81 PolarHBondContact O-N 3.26Å; K79-L81 VanDerWaalsContact O-N 3.12Å
80K54.3Low58.4Low187 Ų187114.6 Ų114.681%0.81360%0.597SS**SBendtrans-85.532.8-178.9-147.3-178.9-176.6-179.40114.1R77R77-K80 PolarHBondContact O-N 2.91Å
81L38.8Very low56.3Low161 Ų161117.8 Ų117.884%0.84362%0.619SS**  trans-120.383.5168.4-87.6166.7000111.7K79K79-L81 PolarHBondContact O-N 3.26Å; K79-L81 VanDerWaalsContact O-N 3.12Å
82P38.6Very low54.1Low97 Ų97120 Ų12063%0.6365%0.646SS**  trans-114.7133.615810.311.8000112.4A84P82-A84 PolarHBondContact O-N 2.75Å; P82-A84 VanDerWaalsContact O-N 3.12Å
83A33.6Very low51.9Low114 Ų114127.2 Ų127.294%0.94268%0.681SS**SBendtrans60.121.3143.800000121.5
84A36.7Very low49.7Very low96 Ų96134.5 Ų134.579%0.79371%0.708SS**  trans-13750.117900000115.1P82P82-A84 PolarHBondContact O-N 2.75Å; P82-A84 VanDerWaalsContact O-N 3.12Å
85A33.4Very low47.5Very low94 Ų94136.7 Ų136.778%0.77773%0.727SS**  trans-160.845.6172.100000114.7Q87A85-Q87 PolarHBondContact O-N 2.92Å
86E35.6Very low45.4Very low198 Ų198145.4 Ų145.493%0.92576%0.763SS**  trans-7775164.9-74.6-158.7129.600111
87Q39Very low43.4Very low180 Ų180153.5 Ų153.584%0.84180%0.801SS**  trans177.889.6156-103.8170.317.600110.7A85A85-Q87 PolarHBondContact O-N 2.92Å
88N37.5Very low41.3Very low163 Ų163149.5 Ų149.587%0.87280%0.8SS**  trans-175.8106.5137.3-103.2-64000109.2
89K39.7Very low39.9Very low184 Ų184153.2 Ų153.280%0.881%0.814SS**  trans-85-179.5156.2-70.1174.9179172.20107.6
90D40.2Very low38.9Very low156 Ų156155 Ų15583%0.83483%0.832SS**SBendtrans76.329.3165.5-48.4-21.8000119.3
91T40.7Very low38Very low130 Ų130153.7 Ų153.780%0.79883%0.834SS**  trans-127.633.6153.5-35.20000113M93T91-M93 PolarHBondContact O-N 2.95Å
92A39.7Very low37.7Very low102 Ų102153 Ų15384%0.84383%0.831SS**  trans-96.639.5-165.700000116
93M41.1Very low37.6Very low189 Ų189155.2 Ų155.293%0.93184%0.843SS**SBendtrans-141.2-12176.7-155.1175.3-78.300117.2T91T91-M93 PolarHBondContact O-N 2.95Å
94R39.5Very low37.7Very low239 Ų239155.8 Ų155.890%0.90283%0.83SS**SBendtrans-118.214.4-166.4-127.8-175.7-162.2-168.16.1117.4
95A38.8Very low37.6Very low89 Ų89160.2 Ų160.274%0.73683%0.831SS**  trans-114.917.6-171.800000115.4
96K41.1Very low37.7Very low193 Ų193163.7 Ų163.784%0.83984%0.837SS**SBendtrans-88146.8159.9-63.9176.9-177.4172.60107
97E39.4Very low37.5Very low200 Ų200158.9 Ų158.994%0.93583%0.832SS**SBendtrans72.654-177.9-55.6172.5-15500116.8
98S33Very low37.3Very low94 Ų94157.5 Ų157.566%0.65784%0.835SS**  trans-164.651.616341.10000115.7
99W37.2Very low37.1Very low257 Ų257157.4 Ų157.497%0.97383%0.834SS**SBendtrans-143.140.6167.1-138.867.3000116
100V40Very low36.8Very low131 Ų131154.1 Ų154.179%0.79483%0.831SS**SBendtrans-133.8136.2160.4-1550000105.8
101N35Very low36.8Very low160 Ų160152.8 Ų152.886%0.85683%0.831SS**SBendtrans92.856.1-173.6-51.9-21.4000118.3
102N31.6Very low36.5Very low146 Ų146154.8 Ų154.878%0.78183%0.831SS**  trans-155.659.4148.8-157.67.4000116
103V36.6Very low36.1Very low144 Ų144156.6 Ų156.687%0.87383%0.825SS**SBendtrans-145.557.4165.4-165.10000110.8
104N36.5Very low35.8Very low126 Ų126152 Ų15267%0.67482%0.817SS**  trans-16455169.4-141.9111000113.7K65K65-N104 PolarHBondContact NZ-OD1 2.85Å
105K34.1Very low35.4Very low189 Ų189146.7 Ų146.782%0.82281%0.811SS**  trans-133.2105.1170.3-94.5-166.9173-173.10110.6
106D35.6Very low35.4Very low167 Ų167148.1 Ų148.189%0.89381%0.81SS**  trans-142.1136.7164.8-80.5-61.7000109
107A31.9Very low35.1Very low98 Ų98147 Ų14781%0.8181%0.808SS**  trans18.4107.116900000121
108V33.8Very low35.3Very low151 Ų151145.7 Ų145.792%0.91580%0.802SS**  trans-133.5141.6131.9-1790000107.3
109L34.4Very low35.8Very low161 Ų161145.2 Ų145.284%0.84380%0.797SS**PPolyproline II helixtrans-86.6153.9-173.1-67.7161.1000112.8
110P32.7Very low36Very low114 Ų114141.3 Ų141.374%0.7479%0.789SS**PPolyproline II helixtrans-89.1156174.336.5-34.6000113.1
111P41.1Very low36Very low128 Ų128143 Ų14383%0.83179%0.794SS**PPolyproline II helixtrans-94.7158.5165.436.5-32.1000112.8
112E33.3Very low36.2Very low173 Ų173141.9 Ų141.981%0.80879%0.788SS**PPolyproline II helixtrans-101.8147.7-176.7-81.1-177.8107.500115
113I31.3Very low36.7Very low139 Ų139140.8 Ų140.871%0.71379%0.787SS**  trans49104.7138.4-52.8165.7000120V115I113-V115 HydrophobicContact CG2-CG2 4.26Å
114A33.9Very low36.7Very low93 Ų93141.2 Ų141.277%0.76978%0.784SS**  trans-175.3114135.900000107
115V33Very low37.1Very low128 Ų128140.7 Ų140.778%0.77679%0.788SS**  84.3133.550.2-178.60000112.8I113I113-V115 HydrophobicContact CG2-CG2 4.26Å
116V37.2Very low37.2Very low118 Ų118137 Ų13772%0.71579%0.792SS**  trans96.3109-179.8-172.10000117.4
117E36.3Very low37.2Very low169 Ų169132.6 Ų132.679%0.7979%0.787SS**  trans35.6126.1139-64.3157.6-173.900120.5
118E41.9Very low37.7Very low173 Ų173133.8 Ų133.881%0.80879%0.786SS**  88.4152.554-81.5-149.3151.900114.9
119P43.6Very low37.8Very low85 Ų85132.2 Ų132.255%0.55278%0.782SS**  cis-140.1-162-3440.3-21.9000113.7
120E41.5Very low38Very low174 Ų174129.5 Ų129.581%0.81378%0.776SS**  trans61.8116.4150.5-74.5158.3-132.900122.1
121D41.3Very low38.1Very low168 Ų168128.8 Ų128.890%0.89877%0.774SS**  -154.1155.7107.7-154.3-10000109.2
122D39.6Very low38Very low136 Ų136130.4 Ų130.473%0.72778%0.775SS**  trans-123.8178.4-149.5-129.4-31.8000116.2
123T41.1Very low38.5Very low122 Ų122127.4 Ų127.475%0.74877%0.768SS**  trans11279.9157.5-39.20000119.4
124D37.4Very low38.9Very low153 Ų153128 Ų12882%0.81877%0.772SS**  45.9148.2129.4-81.6-36.2000126.6
125P44.6Very low39.1Very low116 Ų116129.5 Ų129.575%0.75378%0.775SS**  trans-116.8171.1175.143.5-34000115.5
126A36.2Very low39.3Very low111 Ų111128.4 Ų128.492%0.91778%0.779SS**  trans167.6154.9136.800000114.1
127G35.1Very low39.3Very low75 Ų75127.8 Ų127.877%0.77378%0.78SS**  trans132.1102.815600000118.2
128P42.8Very low39.3Very low122 Ų122125 Ų12579%0.79278%0.779SS**  trans-116.3162.817139.4-30.3000114.2
129S34.7Very low39.4Very low119 Ų119123 Ų12383%0.83278%0.778SS**  trans145.8172.1143.563.70000115.3
130S38.7Very low39.2Very low103 Ų103126.3 Ų126.372%0.7279%0.79SS**  trans70.1126.4-177.1-156.90000116.3
131S35.1Very low39Very low99 Ų99125.1 Ų125.169%0.69279%0.789SS**  cis103.1120.511.5880000116.3
132L40.2Very low38.7Very low163 Ų163125.3 Ų125.385%0.85379%0.786SS**  trans-178.4155.7144.5-97.5156.7000111.7
133V43.1Very low38.8Very low109 Ų109124.1 Ų124.166%0.66179%0.789SS**  trans-45.2171.1-177.2-62.60000118.2
134D39.5Very low38.7Very low151 Ų151127.5 Ų127.581%0.80780%0.796SS**  cis-143.7152.334.9-72.3-57.6000116.3
135P38.5Very low38.3Very low126 Ų126129 Ų12982%0.81880%0.798SS**  trans-145.8133.4147.936.3-18.8000116.8
136A35.9Very low37.9Very low105 Ų105129 Ų12987%0.86880%0.8SS**  trans-162.8161.1165.900000109.1
137S39.1Very low37.5Very low105 Ų105128.9 Ų128.973%0.73479%0.789SS**  cis-155.7133.8-2.542.50000106.1
138S35Very low37.5Very low110 Ų110136.3 Ų136.377%0.76979%0.793SS**  7791.961.479.60000117.1
139V43.8Very low36.9Very low130 Ų130136.2 Ų136.279%0.78879%0.791SS**  trans-160.2123.3147.4-93.50000106.7
140I39.8Very low36.9Very low156 Ų156137 Ų13780%0.879%0.793SS**  61.3117.178.5-57.8171000109.8
141D37.3Very low36.5Very low149 Ų149136.6 Ų136.680%0.79780%0.796SS**  -147.1172.558.6-168.323.7000115.6
142M36.1Very low36.5Very low171 Ų171138.6 Ų138.684%0.84280%0.803SS**  trans-124.2126.3-174.9-68.6166.448.200113
143S39.8Very low36.1Very low111 Ų111135.9 Ų135.978%0.77680%0.798SS**  trans-152.111116145.70000116.4
144Q39.2Very low35.8Very low194 Ų194138.1 Ų138.191%0.90781%0.806SS**  trans58112.3143.2-62.3-172.6-12.100121.8
145E29.9Very low36Very low185 Ų185136.1 Ų136.186%0.86480%0.801SS**  trans-62137.7156.1173.7179.9-175.400112.7
146S35.4Very low36.4Very low114 Ų114139.4 Ų139.480%0.79780%0.802SS**  trans-155.4125.1160.6-171.60000112
147T29Very low37.4Very low109 Ų109140.6 Ų140.667%0.66979%0.79SS**  trans-65.6138.7-176.152.50000114.3
148R34.5Very low38Very low231 Ų231144.2 Ų144.287%0.87279%0.787SS**  trans-172.8122.9136.7-101.8147.2-167.3-166.23.3114.7
149T31.2Very low39.5Very low121 Ų121148.4 Ų148.474%0.74279%0.792SS**  trans41.5118.9149.755.70000120.9A151T149-A151 PolarHBondContact O-N 2.94Å
150P33.5Very low40.6Very low135 Ų135143 Ų14388%0.87776%0.759SS**  trans-74106.3166.631.2-32.6000111.2V152P150-V152 PolarHBondContact O-N 2.73Å
151A31.4Very low42.2Very low94 Ų94138.3 Ų138.378%0.77774%0.738SS**  trans-69126.1172.400000110.7T149 S153T149-A151 PolarHBondContact O-N 2.94Å; A151-S153 PolarHBondContact O-N 3.31Å
152V34Very low43.7Very low141 Ų141133.1 Ų133.186%0.85571%0.708SS**  trans-70.2104.8178.1178.70000109.6P150 L154P150-V152 PolarHBondContact O-N 2.73Å; V152-L154 PolarHBondContact O-N 2.57Å
153S32.9Very low44.5Very low106 Ų106128.6 Ų128.674%0.74169%0.688SS**  trans-66.9123.6176.557.50000111.2A151A151-S153 PolarHBondContact O-N 3.31Å
154L36.8Very low45.2Very low157 Ų157127.6 Ų127.682%0.82268%0.681SS**  trans-55.4139.9174.3-74.4161.8000111.3V152 K156V152-L154 PolarHBondContact O-N 2.57Å; L154-K156 PolarHBondContact O-N 3.22Å
155P43.1Very low45.4Very low108 Ų108123.8 Ų123.870%0.70167%0.673SS**  trans-65.7102.8179.726.7-33.8000110.4Q157P155-Q157 PolarHBondContact O-N 3.49Å
156K47.7Very low45.7Very low196 Ų196124.9 Ų124.985%0.85268%0.675SS**PPolyproline II helixtrans-63.4118.5-174.1-154.6169.7-170.9173.10110.1L154 R158L154-K156 PolarHBondContact O-N 3.22Å; K156-R158 PolarHBondContact O-N 3.12Å; K156-R158 VanDerWaalsContact O-N 3.16Å
157Q55.5Low45.6Very low129 Ų129126.9 Ų126.960%0.60368%0.676SS**PPolyproline II helixtrans-56.8117.8-176-166.9-18028.900110.6P155 Q627P155-Q157 PolarHBondContact O-N 3.49Å; Q157-Q627 VanDerWaalsContact NE2-OE1 3.09Å
158R53.2Low45.9Very low181 Ų181127.5 Ų127.568%0.68368%0.681SS**PPolyproline II helixtrans-73.4134.3176.2-71.8-175.572.1154.21.7109.1K156K156-R158 PolarHBondContact O-N 3.12Å; K156-R158 VanDerWaalsContact O-N 3.16Å
159K65.6Low45.6Very low199 Ų199125.8 Ų125.887%0.86568%0.684SS**PPolyproline II helixtrans-64.4155.7169.7-68.2-173.6177.9-176.70110.1
160N67.8Low45.8Very low17 Ų17126.5 Ų126.59%0.09168%0.683CS.*PPolyproline II helixtrans-50.6124.1174.2-169.16000111.5F162 N163 K724 L726N160-F162 PolarHBondContact O-N 3.06Å; N160-F162 WeakPolarHBondContact OD1-CD2 3.43Å; N160-F162 PolarHBondContact OD1-N 2.95Å; N160-N163 HydrophobicContact CB-CB 4.07Å; N160-N163 PolarHBondContact ND2-ND2 3.39Å; N160-N163 PolarHBondContact ND2-OD1 2.89Å; N160-N163 PolarHBondContact O-N 3.26Å; N160-K724 PolarHBondContact ND2-O 3.1Å; N160-L726 HydrophobicContact CB-CD1 3.42Å; N160-L726 VanDerWaalsContact CB-CD1 3.42Å; N160-L726 WeakPolarHBondContact OD1-CD1 3.24Å
161P72.2Confident45.7Very low57 Ų57129.7 Ų129.737%0.3769%0.686SS.*G310 helixtrans-60.3-25.6173.525.2-34.8000112.8F624 I675P161-F624 HydrophobicContact CG-CB 4.41Å; P161-F624 HydrophobicContact CG-CD1 4.21Å; P161-F624 HydrophobicContact CG-CD2 4.02Å; P161-F624 HydrophobicContact CG-CE2 4.31Å; P161-F624 HydrophobicContact CG-CG 3.95Å; P161-I675 HydrophobicContact CB-CD1 4.36Å; P161-I675 HydrophobicContact CG-CD1 4.04Å; P161-I675 HydrophobicContact CG-CG1 4.49Å
162F68.1Low45.9Very low39 Ų39130.1 Ų130.117%0.17168%0.683CS.*G310 helixtrans-82.3-8.5-177.7-45.4-50.3000114.5N160 A611 D613 H622 F624N160-F162 PolarHBondContact O-N 3.06Å; N160-F162 WeakPolarHBondContact OD1-CD2 3.43Å; N160-F162 PolarHBondContact OD1-N 2.95Å; F162-A611 HydrophobicContact CD2-CB 3.9Å; F162-A611 HydrophobicContact CE2-CB 3.9Å; F162-D613 HydrophobicContact CB-CB 4.41Å; F162-D613 HydrophobicContact CD1-CB 3.57Å; F162-D613 HydrophobicContact CD2-CB 3.88Å; F162-D613 HydrophobicContact CE1-CB 3.67Å; F162-D613 HydrophobicContact CE2-CB 3.95Å; F162-D613 HydrophobicContact CG-CB 3.69Å; F162-D613 HydrophobicContact CZ-CB 3.86Å; F162-H622 HydrophobicContact CE1-CB 4.01Å; F162-H622 HydrophobicContact CZ-CB 3.88Å; F162-F624 HydrophobicContact CE2-CB 3.58Å; F162-F624 HydrophobicContact CZ-CB 3.82Å
163N54.7Low45.9Very low76 Ų76131.2 Ų131.241%0.40668%0.683SS.*G310 helixtrans-115.129.8-174-65.4-10.3000114.1N160N160-N163 HydrophobicContact CB-CB 4.07Å; N160-N163 PolarHBondContact ND2-ND2 3.39Å; N160-N163 PolarHBondContact ND2-OD1 2.89Å; N160-N163 PolarHBondContact O-N 3.26Å
164S52.8Low46.2Very low91 Ų91135.1 Ų135.164%0.63669%0.69SS**PPolyproline II helixtrans-72.7124167.452.40000110.2K166S164-K166 PolarHBondContact O-N 3.26Å
165P44.8Very low46.1Very low113 Ų113136.3 Ų136.373%0.73469%0.691SS**PPolyproline II helixtrans-64.5130.3170.228.2-33000109L167P165-L167 PolarHBondContact O-N 3.32Å
166K35Very low45.6Very low209 Ų209137.4 Ų137.491%0.90970%0.696SS**PPolyproline II helixtrans-67.4119.2167-71.9-173.4175.4-169.90108.2S164S164-K166 PolarHBondContact O-N 3.26Å
167L34.9Very low45Very low155 Ų155137.3 Ų137.381%0.81270%0.695SS**  trans-109.1154.7157.8-75.1172.6000108.3P165P165-L167 PolarHBondContact O-N 3.32Å
168P34.1Very low43.9Very low122 Ų122136.9 Ų136.979%0.79270%0.704SS**  trans-68.1161-169.7-20.634.5000113.8
169E29.3Very low42.8Very low196 Ų196136.2 Ų136.292%0.91671%0.708SS**  trans-73.4126.1168.7-62.816413700109.1
170D34Very low41.4Very low135 Ų135134 Ų13472%0.72270%0.701SS**  trans-149.8113.6161.4-139-32.4000110.3S172D170-S172 PolarHBondContact OD1-OG 3.38Å
171H32.1Very low39.8Very low203 Ų203137.8 Ų137.894%0.9473%0.729SS**  trans-13369.5-179.9-89.3-42.6000109.3
172S35Very low38.2Very low103 Ų103143.9 Ų143.972%0.7275%0.749SS**  trans-118.2113.1169.650.70000111.2D170D170-S172 PolarHBondContact OD1-OG 3.38Å
173L35.4Very low36.3Very low163 Ų163149 Ų14985%0.85378%0.784SS**  trans-45.4161.3-174.2-67154.1000118.4
174Q37.7Very low35.2Very low189 Ų189149 Ų14988%0.88380%0.802SS**  trans101.2146.4156.9-56.6-170.210.900119.2
175Q35.2Very low34.4Very low182 Ų182154.3 Ų154.385%0.8581%0.814SS**  trans-73.6153.9177.7-63.3157.3-20.200108.9
176T33.4Very low33.8Very low131 Ų131154 Ų15480%0.80482%0.821SS**  -166.2176.469.6-610000110.9
177K34.9Very low33.7Very low193 Ų193147.4 Ų147.484%0.83981%0.812SS**  trans-49.7151.4-175.5-77179.7173.4178.50115.4
178P30.9Very low33.7Very low120 Ų120146.6 Ų146.678%0.77981%0.807SS**  trans-87.9153.4176.436.3-35000113.2
179E31.3Very low33.7Very low167 Ų167150 Ų15078%0.7881%0.81SS**  trans-160.3139.4137.8-108.7-161.4125.100115.4
180Q36.6Very low33.8Very low154 Ų154148.7 Ų148.772%0.7280%0.804SS**  trans29.6102.5148.9-57.8-168.258.800123.5
181S33.4Very low33.7Very low95 Ų95149.3 Ų149.366%0.66481%0.806SS**  95.3154.1113.184.60000123
182K38.6Very low33.8Very low185 Ų185144.3 Ų144.380%0.80479%0.794SS**  trans81.296.5157.9-66.4173.1-174.7172.90121.2
183T28Very low33.7Very low147 Ų147147.2 Ų147.290%0.90279%0.793SS**  66.4111.1121.3-46.90000120.2
184G31.8Very low33.4Very low76 Ų76146.8 Ų146.878%0.78479%0.787SS**  trans-163.346.6-177.500000120.8
185K36.3Very low33Very low203 Ų203141.2 Ų141.288%0.88378%0.78SS**  trans57.996.7147.3-165.2177.6-179.8-178.50122.2
186A32.1Very low32.7Very low106 Ų106141.1 Ų141.188%0.87678%0.78SS**  66143.7125.300000124.4
187G33.5Very low32.6Very low70 Ų70141.8 Ų141.872%0.72278%0.778SS**  trans135.275.6175.300000111.2
188L33.2Very low32.3Very low138 Ų138137.5 Ų137.572%0.72377%0.772SS**  62.4118.968.6-150.572.9000110.7
189F34.9Very low32.3Very low193 Ų193140.7 Ų140.785%0.84678%0.777SS**  cis-124.7-175.732.3-74.7-97.7000115.5
190Q31.2Very low32.6Very low170 Ų170138.7 Ų138.779%0.79478%0.781SS**  trans-149.8179.9-163-169.2-170.4-13.300110.1
191I32.7Very low32.4Very low148 Ų148140 Ų14076%0.75978%0.784SS**  trans82.8138163.9-55.6162.3000113.9
192S33.9Very low32.5Very low97 Ų97140.3 Ų140.368%0.67878%0.775SS**  cis-163157.4-20-92.80000107.6
193K32.4Very low32.3Very low164 Ų164137.3 Ų137.371%0.71376%0.762SS**  43.8136.280.7-88-176.6164.7-123.50114.4
194E29.5Very low32.5Very low154 Ų154132.8 Ų132.872%0.7274%0.737SS**  cis-165.8161.110.4-142.3150.9-165.800112.2
195G30.2Very low32.5Very low72 Ų72132.8 Ų132.874%0.74272%0.724SS**  trans72.7174.7168.500000118.1
196E27.8Very low32.7Very low180 Ų180127.9 Ų127.984%0.84171%0.707SS**  cis-165166.8-33.3-148.9177.216200109.9
197L32.1Very low32.8Very low145 Ų145128.4 Ų128.476%0.75970%0.701SS**  trans70.9110.6163.2-60.2170.8000123.5
198S28.6Very low32.6Very low103 Ų103133 Ų13372%0.7271%0.709SS**  60.5121.4120.7-52.50000127.2
199E31Very low32.9Very low188 Ų188132.9 Ų132.988%0.87971%0.707SS**  trans52.5128.7133.7-60.4-160.2134.200126.2
200S36Very low32.9Very low125 Ų125129.5 Ų129.587%0.87470%0.704SS**  trans155.9162.813249.60000113.1
201K32.9Very low33Very low180 Ų180132 Ų13278%0.78371%0.706SS**  cis-176.4169.8-30.2-169.2172.7-179.2171.70111.1
202E36.2Very low33.1Very low103 Ų103133.3 Ų133.348%0.48171%0.709SS.*  trans87.2149.3170.8-50.4-68.893.100117.6R404E202-R404 IonicContact OE2-CZ 3.12Å; E202-R404 IonicContact OE2-NH1 3.17Å; E202-R404 PolarHBondContact OE2-NH1 3.45Å; E202-R404 VanDerWaalsContact OE2-NH1 3.17Å; E202-R404 IonicContact OE2-NH2 2.7Å; E202-R404 PolarHBondContact OE2-NH2 3.08Å
203K33.7Very low33Very low122 Ų122136.4 Ų136.453%0.5371%0.713SS.*  cis101.1136.55.4-68163.246.2-127.40117.4R404K203-R404 HydrophobicContact CB-CG 4.39Å; K203-R404 PolarHBondContact O-NH2 3.23Å
204S32.9Very low32.9Very low52 Ų52134.7 Ų134.736%0.36471%0.711SS.*  cis143.4170.1-12.965.30000110.8G403 R404S204-G403 WeakPolarHBondContact OG-CA 3.48Å; S204-R404 VanDerWaalsContact O-CB 3.25Å; S204-R404 WeakPolarHBondContact O-CB 3.18Å; S204-R404 WeakPolarHBondContact OG-CB 3.45Å; S204-R404 WeakPolarHBondContact OG-CG 3.5Å; S204-R404 PolarHBondContact OG-N 3.03Å
205S31.9Very low33.1Very low75 Ų75135.2 Ų135.252%0.52471%0.714SS.*  trans-177.3143157-92.10000119.3S402 R404S205-S402 CarbonylContact C-O 3.5Å; S205-S402 WeakPolarHBondContact CA-O 3.3Å; S205-S402 PolarHBondContact N-O 2.78Å; S205-R404 CarbonylContact C-O 3.47Å; S205-R404 VanDerWaalsContact CA-O 3.29Å; S205-R404 WeakPolarHBondContact CA-O 3.33Å; S205-R404 VanDerWaalsContact OG-CB 3.31Å; S205-R404 WeakPolarHBondContact OG-CB 3.38Å; S205-R404 PolarHBondContact OG-O 3.1Å
206I39.1Very low33.2Very low101 Ų101141.1 Ų141.152%0.51872%0.719SS.*  trans-134151.9174.9-77165.1000113.6G403 R404I206-G403 PolarHBondContact N-O 2.9Å; I206-R404 PolarHBondContact N-O 3.3Å
207P34.5Very low33.7Very low116 Ų116137.3 Ų137.375%0.75371%0.71SS**  trans-141.5127.6151.436.5-19.1000118.8
208D30.8Very low33.6Very low166 Ų166139.1 Ų139.189%0.88871%0.711SS**  trans66.2164.8132-103.8-55.6000128.1
209M38.5Very low33.7Very low137 Ų137141.7 Ų141.768%0.67571%0.712SS**  trans-126.6167.5-164.8-148-164.1112.800113.5R211M209-R211 HydrophobicContact CE-CB 3.83Å; M209-R211 HydrophobicContact CE-CG 4.25Å
210P35.4Very low33.5Very low122 Ų122139.6 Ų139.679%0.79271%0.712SS**  -150.7-175124.139.3-23.5000115.7
211R33.2Very low33.2Very low221 Ų221139.2 Ų139.283%0.83470%0.704SS**  -171114-86.3-174-175.4-165.2-167.67.1112.6M209M209-R211 HydrophobicContact CE-CB 3.83Å; M209-R211 HydrophobicContact CE-CG 4.25Å
212Q33.6Very low33Very low176 Ų176135.4 Ų135.482%0.82270%0.701SS**  trans-160133.1163.1-100.3149.826.700108
213Q31.6Very low32.6Very low162 Ų162137.2 Ų137.276%0.75772%0.719SS**  61.3134.277.2-63.2-156.143.500113.1
214L31.1Very low32.5Very low129 Ų129139.5 Ų139.568%0.67573%0.731SS**  cis-155.6174.92.5-141.351.1000107.6
215E33.2Very low32.5Very low165 Ų165142.8 Ų142.877%0.77175%0.751SS**  cis-140.5-1244.4-166.9152.8-119.800112.5
216K33.4Very low32.4Very low195 Ų195147.5 Ų147.585%0.84877%0.765SS**  trans-163.2-169.4-169.2-122.4-166.8175.1174.90112.3
217P38.5Very low32.1Very low101 Ų101150.1 Ų150.166%0.65678%0.78SS**  trans-126.7-180-135.145.2-28.9000116.4
218K29.1Very low31.8Very low183 Ų183149.3 Ų149.380%0.79678%0.783SS**  trans-176.2136.3141.5-96.3148.4-178.6-177.40108.5
219Q30.2Very low31.9Very low156 Ų156146.1 Ų146.173%0.72977%0.774SS**  80.2105.254.3-171.3-168.41700113.2
220T28.4Very low31.8Very low145 Ų145148.6 Ų148.689%0.8978%0.784SS**  trans-143.9151.4158-62.30000108.1
221V29.9Very low31.7Very low116 Ų116149.3 Ų149.370%0.70379%0.786SS**  trans-129.1155.3-176.9-175.30000108.7
222S27.4Very low31.9Very low101 Ų101148.1 Ų148.171%0.70679%0.787SS**  trans131.7152138.5-56.30000117
223T28.8Very low32.5Very low141 Ų141142.5 Ų142.587%0.86577%0.771SS**  trans88122.8153.6-19.40000118.3
224E30.1Very low32.9Very low170 Ų170140 Ų14079%0.79477%0.768SS**  trans-67.3179158.7-61178.3107.700110.8
225P34.6Very low33.8Very low120 Ų120140.7 Ų140.778%0.77977%0.771SS**  -137.1160.499.638.1-29.1000114.6
226E28.2Very low34.3Very low174 Ų174138.6 Ų138.681%0.81377%0.772SS**  trans-52.7149.3169-52.7174117.100112.2
227N33Very low35.3Very low156 Ų156138.8 Ų138.883%0.83477%0.773SS**  trans-156.9113.5149.2-113.7-77.6000111.3
228A28.4Very low35.4Very low99 Ų99139 Ų13982%0.81878%0.783SS**  trans-69.8130.9175.100000110.7
229S34.2Very low36.1Very low99 Ų99141.8 Ų141.869%0.69279%0.788SS**  trans-132120.117157.20000111.1T231S229-T231 PolarHBondContact O-N 3.2Å
230H35.6Very low36.6Very low190 Ų190143.9 Ų143.988%0.8880%0.795SS**  trans-68.397.6179.8-69.3-87.5000110.5K232H230-K232 VanDerWaalsContact C-N 3.31Å; H230-K232 PolarHBondContact O-N 3.35Å
231T33.7Very low37.3Very low137 Ų137144.4 Ų144.484%0.8479%0.792SS**  trans-7282.9178.222.70000111S229 A233S229-T231 PolarHBondContact O-N 3.2Å; T231-A233 PolarHBondContact O-N 3.01Å
232K37.1Very low37.7Very low195 Ų195145.9 Ų145.985%0.84879%0.794SS**  trans-63.1122.7-176.2-164.2170.7-171169.20111.6H230H230-K232 VanDerWaalsContact C-N 3.31Å; H230-K232 PolarHBondContact O-N 3.35Å
233A46.5Very low38.1Very low59 Ų59151.2 Ų151.249%0.48880%0.8SS.*  trans-59.6142.6-17700000113.1T231 I235T231-A233 PolarHBondContact O-N 3.01Å; A233-I235 PolarHBondContact O-N 3.12Å
234P39.9Very low38.6Very low108 Ų108153.3 Ų153.370%0.70180%0.797SS**  trans-78110.3-175.730.2-34.3000112.4
235I49.6Very low38.9Very low145 Ų145150.3 Ų150.374%0.74480%0.795SS**  trans-65.5129.9173.7-57.2173.1000109.8A233 K237A233-I235 PolarHBondContact O-N 3.12Å; I235-K237 PolarHBondContact O-N 3.3Å
236P43Very low39.1Very low121 Ų121151.8 Ų151.879%0.78680%0.797SS**  trans-67.4113.7-17725.7-34.2000112.2
237K55.1Low39.3Very low198 Ų198150.5 Ų150.586%0.86180%0.795SS**PPolyproline II helixtrans-82.6120.3174-73.1-177.1176.8177.90111.3I235 R239I235-K237 PolarHBondContact O-N 3.3Å; K237-R239 PolarHBondContact O-N 3.35Å
238A40.2Very low39.7Very low106 Ų106150 Ų15088%0.87679%0.792SS**PPolyproline II helixtrans-64.7127.6166.800000110.6
239R43.4Very low40.2Very low241 Ų241152.7 Ų152.791%0.90979%0.788SS**PPolyproline II helixtrans-102.6119.9173.8-80.2-178.2167.4162.9-3.6110.1K237K237-R239 PolarHBondContact O-N 3.35Å
240K42.6Very low40.3Very low200 Ų200155.9 Ų155.987%0.8779%0.789SS**PPolyproline II helixtrans-72.9128.9164.7-68.3-177176.4-177.60108.8
241L41.9Very low40.4Very low156 Ų156154.4 Ų154.482%0.81779%0.787SS**PPolyproline II helixtrans-77.5120.9164.6-83.1163.7000108.6
242I39.6Very low40.5Very low148 Ų148153.2 Ų153.276%0.75978%0.776SS**  trans-94.8105.6168.6-60.1174.9000106.5
243Y34.3Very low40.6Very low213 Ų213150.6 Ų150.684%0.83577%0.771SS**  trans-71.8125163.4-91.3-101.4000108.5
244K39.1Very low40.3Very low184 Ų184155.9 Ų155.980%0.879%0.786SS**  trans-101.8113.4159.9-84.4-166.9170.6-166.50108.3
245S36.7Very low40Very low108 Ų108154.5 Ų154.576%0.75578%0.779SS**  trans-81.9129.4159.647.40000108.7
246N38.4Very low39.2Very low151 Ų151157 Ų15781%0.80778%0.784SS**  trans-108.2122.3163.1-77.318.6000107.3
247D33.3Very low38.9Very low146 Ų146156.1 Ų156.178%0.78178%0.779SS**  trans-129.1162.1168.7-100.3-53.5000107.6
248L40.4Very low37.8Very low145 Ų145158 Ų15876%0.75978%0.781SS**  trans65.6150.4-173.3-89.655.3000114.3
249E39.9Very low37.6Very low157 Ų157161.7 Ų161.773%0.73478%0.78SS**  cis-122.4172.49.3-102-55.1169.300114
250K35.2Very low37Very low166 Ų166160.3 Ų160.372%0.72278%0.775SS**  trans-83.4160167-67.5178.7167-165.50113.2
251D37.7Very low36.7Very low158 Ų158161.5 Ų161.585%0.84577%0.774SS**  -150166.3120.2-151.8-9.7000110.2
252D37.4Very low36.4Very low113 Ų113160.5 Ų160.560%0.60477%0.769SS**  trans-109.3173.5-160.6-81.6-48.8000115.8
253N39.5Very low36.4Very low139 Ų139159.4 Ų159.474%0.74377%0.774SS**  trans109.2137.6140-79.2-58.3000123.3
254Q39.8Very low36.7Very low171 Ų171156.7 Ų156.780%0.79977%0.773SS**  trans66.6114.6162.9-63.8169.730.700117.7
255S32.5Very low36.8Very low78 Ų78155.5 Ų155.555%0.54578%0.776SS.*  cis76.1130.347820000113.1
256F32.9Very low36.9Very low197 Ų197154.6 Ų154.686%0.86478%0.775SS**  cis-150.3-177.630.2-87.6-70000112.9
257P37.4Very low36.9Very low104 Ų104159.6 Ų159.668%0.67578%0.783SS**  trans-125.8-174-157.246.5-37000117.7
258R30.7Very low37Very low237 Ų237156.1 Ų156.189%0.89478%0.781SS**  trans70.3128.6158.7-74.6-179.5168.8-179.3-1.9119.2
259Q38Very low37.1Very low184 Ų184154.4 Ų154.486%0.8679%0.788SS**  -155.7163.4107.8-107.6-174.334.400111.9
260R29.5Very low37.1Very low211 Ų211152.7 Ų152.780%0.79679%0.79SS**  trans-104.8156.9175.5-64.9-179.4-177.6153.7-5110.7
261R37.2Very low37.3Very low226 Ų226157.4 Ų157.485%0.85380%0.804SS**  -154.8144.7125-141.1164.5-65.1166.62.7112
262D34.7Very low37.3Very low135 Ų135152.9 Ų152.972%0.72279%0.794SS**  trans-104.9146.1-176-49.5-93.3000110.6
263S39.3Very low37.3Very low124 Ų124155.7 Ų155.787%0.86781%0.807SS**  trans-153.4153.9149720000110.2
264L42.3Very low37.5Very low156 Ų156155.1 Ų155.182%0.81780%0.804SS**  trans-99.8147.8-170.3-65.9151.6000110.8
265N39.4Very low37.6Very low160 Ų160156.6 Ų156.686%0.85681%0.808SS**  -178.4150.5111.2-94.6-42.1000116.7
266A40.2Very low38.1Very low88 Ų88163.1 Ų163.173%0.72782%0.82SS**  trans50.694.4147.200000122.5
267R37.2Very low38Very low257 Ų257161.3 Ų161.397%0.9782%0.82SS**  63.882.6113.5-159.7-173-151.7-136.68119.7
268G36.3Very low37.9Very low72 Ų72162.5 Ų162.574%0.74283%0.83SS**  trans-175.9125.6156.400000111.2P270G268-P270 VanDerWaalsContact O-CD 3.23Å; G268-P270 WeakPolarHBondContact O-CD 3.08Å
269A43Very low37.9Very low110 Ų110157 Ų15791%0.90983%0.828SS**  trans-104.6107.8-167.100000113.9
270P38.4Very low37.6Very low121 Ų121153.6 Ų153.679%0.78683%0.825SS**  trans-91.3139.8167.435-32000111.3G268G268-P270 VanDerWaalsContact O-CD 3.23Å; G268-P270 WeakPolarHBondContact O-CD 3.08Å
271R40.9Very low37.6Very low265 Ų265148.6 Ų148.6100%182%0.822SS**  trans-12893.5167.5-102.8-174.2164.8164.6-2.3111.1
272G35.9Very low37.5Very low63 Ų63142.6 Ų142.665%0.64982%0.815SS**  trans-133.2178.9163.700000109.7
273I38.9Very low37.6Very low171 Ų171143.1 Ų143.188%0.87782%0.823SS**  trans69.4121-174.3-46.7165.2000110
274L42.8Very low37.4Very low128 Ų128144.3 Ų144.367%0.6782%0.819SS**  -148.313351-173.870.8000112.7
275K41.5Very low37.1Very low202 Ų202141.8 Ų141.888%0.87882%0.815SS**  trans-81.1125.6158.1-76.2179.7177.7175.70109
276R44.2Very low36.8Very low215 Ų215143 Ų14381%0.81182%0.816SS**  trans-150.7137.3145-79.1-155.6158.681.81.9110
277N30.2Very low36.7Very low159 Ų159145.1 Ų145.185%0.8582%0.819SS**  trans-83.7147.3174.5-67.5-9.9000110.2
278S36.3Very low36.7Very low128 Ų128140.7 Ų140.790%0.89581%0.814SS**  trans-158.6138.7157.1-80.20000110
279S30.4Very low36.6Very low121 Ų121148 Ų14885%0.84682%0.82SS**  trans-112.3126.7-173-61.10000111.4
280S31.4Very low36.3Very low114 Ų114149.8 Ų149.880%0.79781%0.813SS**  trans-164.3137.8162.6-89.20000108.1
281S29.9Very low36Very low106 Ų106150.3 Ų150.374%0.74181%0.809SS**  62134.277.7155.50000112.1
282S35.1Very low36Very low100 Ų100147.4 Ų147.470%0.69980%0.799SS**  cis-161171.2-5.644.50000110
283T35.4Very low35.8Very low146 Ų146151.5 Ų151.590%0.89681%0.806SS**  trans-134.875.4167.139.70000109.9
284D36.3Very low35.9Very low148 Ų148151.2 Ų151.279%0.79181%0.806SS**  trans-89.5158.9161.4-141-39.2000110.1
285S35.1Very low35.5Very low103 Ų103150.7 Ų150.772%0.7280%0.804SS**  trans-113.269.2-170.8-62.30000111.6T287S285-T287 PolarHBondContact O-N 3.08Å
286E33.1Very low35.3Very low187 Ų187147 Ų14787%0.87480%0.8SS**  trans-64.2124.8177.2-67.3-151.8120.800111.7
287T39Very low34.9Very low131 Ų131145.1 Ų145.180%0.80480%0.798SS**  trans-91.8115.6174.1-54.80000108.1S285 R289S285-T287 PolarHBondContact O-N 3.08Å; T287-R289 PolarHBondContact O-N 3.16Å
288L35.8Very low35.4Very low164 Ų164143 Ų14386%0.85980%0.795SS**  trans-55.3112.2-175.5-68.5172.1000112.1
289R36Very low35.5Very low227 Ų227146.3 Ų146.386%0.85779%0.794SS**  trans-115.596.3161.2-89.5-168.6163.1112.9-4109.3T287 N291T287-R289 PolarHBondContact O-N 3.16Å; R289-N291 PolarHBondContact O-N 3.18Å
290L35.5Very low35.8Very low146 Ų146148.4 Ų148.476%0.76479%0.794SS**  trans-76.797.7166.6-79.5162.7000109.1Y292L290-Y292 HydrophobicContact CD2-CE2 4.4Å
291N33.2Very low35.9Very low133 Ų133150.1 Ų150.171%0.71179%0.793SS**  trans-93.7107.5162.3-80.16.7000108.5R289R289-N291 PolarHBondContact O-N 3.18Å
292Y39.4Very low36.1Very low203 Ų203150.6 Ų150.680%0.79680%0.796SS**  trans-86.5126.9161.5-92.9-89.4000109.1L290L290-Y292 HydrophobicContact CD2-CE2 4.4Å
293N31.9Very low36.2Very low149 Ų149152.1 Ų152.180%0.79780%0.804SS**  trans-89.4125.4173.9-63.9-62000110
294L41.5Very low36.1Very low166 Ų166148.5 Ų148.587%0.86980%0.796SS**  trans-132.3124.9150.2-88.498000108.9
295D34Very low36.1Very low117 Ų117149.2 Ų149.263%0.62680%0.799SS**  trans-87.8147.3168.1-174.728.3000107.8K297D295-K297 WeakPolarHBondContact OD2-CE 3.46Å
296P38.8Very low36.2Very low124 Ų124150 Ų15081%0.80580%0.8SS**  -144.8161.6112.137.1-22.4000116
297K35.6Very low36.5Very low176 Ų176149.6 Ų149.677%0.76580%0.802SS**  trans-92.7133.6-170.9-59.6155.2-174.8162.60114.3D295D295-K297 WeakPolarHBondContact OD2-CE 3.46Å
298S40.5Very low36.4Very low113 Ų113151.1 Ų151.179%0.7980%0.799SS**  trans-176.1115.9137.526.90000108.5
299K38.6Very low36.9Very low198 Ų198152.4 Ų152.486%0.86180%0.801SS**  52.897.477.6-76-163.5177.1-173.80114.8
300I36.8Very low37Very low166 Ų166151.9 Ų151.985%0.85180%0.799SS**  -175.8164.5115.8-92.8158000109.7
301L33.6Very low37.4Very low150 Ų150153.3 Ų153.379%0.78581%0.805SS**  trans-89.5151.2-171.2-62.573.4000112.7
302S34.1Very low37.7Very low115 Ų115151.4 Ų151.480%0.80480%0.803SS**  167.5139.5113.7-72.30000112.8
303P35.9Very low37.9Very low132 Ų132150.1 Ų150.186%0.85780%0.804SS**  trans-104.3149.5172.137.4-30.8000113.3
304G34.3Very low38.2Very low71 Ų71150.8 Ų150.873%0.73280%0.8SS**  trans-176.9137.4172.300000117.5
305L36.7Very low38.3Very low163 Ų163150.9 Ų150.985%0.85380%0.796SS**  trans56.3106.1152.9-8667.4000122.3
306T35.9Very low38.4Very low119 Ų119154.2 Ų154.273%0.7381%0.805SS**  34.9123118.859.10000121.6
307I40.4Very low38.3Very low179 Ų179153.5 Ų153.592%0.91880%0.803SS**  trans-128.2148.4133.4-64.1-176.2000107.8
308H35.9Very low38.5Very low162 Ų162152.1 Ų152.175%0.7580%0.803SS**  trans-130.9139.8-172.6-148.5-46.1000108.5
309E47.7Very low38.4Very low191 Ų191155.5 Ų155.589%0.89381%0.806SS**  trans-135.2153.6163.7-159.2157.9-145.600109.6
310R37.2Very low38.5Very low217 Ų217154.1 Ų154.182%0.81981%0.809SS**  trans-130.7148.5-170.1-67.5-178.8179.3135-7.4111.1
311I42.9Very low38.4Very low175 Ų175153.2 Ų153.290%0.89781%0.805SS**  trans-130.7145.6141.2-58.2-176.6000107.5
312S39.4Very low38.5Very low94 Ų94151.6 Ų151.666%0.65781%0.807SS**  trans-102.6158-177.3-162.50000109.7
313E44.2Very low38.4Very low175 Ų175151.2 Ų151.282%0.81880%0.804SS**  -167.6136.378.7-86.2156-163.200108.8
314K38.8Very low38.6Very low163 Ų163152.2 Ų152.271%0.70981%0.808SS**  67.9128.897.4-133.8-175.8177.6-173.60112.6F316K314-F316 HydrophobicContact CG-CD2 4.27Å
315E43.7Very low38.4Very low169 Ų169154.3 Ų154.379%0.7981%0.811SS**  cis-140.5139.835.4-76.4172.9151.700111.2
316F35.4Very low38.4Very low187 Ų187151.7 Ų151.782%0.8281%0.806SS**  81.510374.4-95.9-74.1000118K314K314-F316 HydrophobicContact CG-CD2 4.27Å
317S36.3Very low38.5Very low109 Ų109153 Ų15376%0.76281%0.808SS**  trans163105.3142.2-171.80000109.7
318L40Very low38.6Very low147 Ų147152.6 Ų152.677%0.7780%0.803SS**  61.390.589.8-136.3103.1000112.1
319E38.2Very low38.7Very low183 Ų183149 Ų14986%0.85579%0.794SS**  69.4124.484.9-66.9-174.8176.200115.7
320D40.5Very low38.2Very low170 Ų170147.1 Ų147.191%0.90979%0.789SS**  -155.1165.8115.8-155.8-4000109.5
321D36Very low38.3Very low146 Ų146145.2 Ų145.278%0.78179%0.786SS**  trans-109.4177.4-165.3-146.7-22.1000113.6
322S35Very low38.1Very low117 Ų117146.1 Ų146.182%0.81879%0.786SS**  trans129.7150.4149.3740000117.8
323S32Very low38.3Very low106 Ų106148.2 Ų148.274%0.74180%0.795SS**  trans-107.6155.1-157.960.50000115.1
324T39.4Very low38Very low153 Ų153150.9 Ų150.994%0.93980%0.798SS**  trans-160.6161.7137.26.80000111.7
325S30.9Very low37.6Very low115 Ų115152.7 Ų152.780%0.80481%0.806SS**  trans-114.8143.8-164.556.20000114.7
326S36Very low37.6Very low108 Ų108149.9 Ų149.976%0.75581%0.805SS**  trans-162.5125.7153.6-160.30000115
327L39Very low37.7Very low147 Ų147146.1 Ų146.177%0.7781%0.808SS**  trans46.398.7148.3-58.7173.7000122.1
328E41.3Very low37.8Very low171 Ų171147.8 Ų147.880%0.79981%0.813SS**  40155.3105.9-78.5-146.5116.800123.3
329P39.7Very low38Very low86 Ų86150.1 Ų150.156%0.55882%0.817SS**  cis-145-163.6-47.539-18000112.8
330L35.8Very low37.7Very low151 Ų151148.6 Ų148.679%0.79182%0.815SS**  trans71.2144156.8-68.4169.4000117.5
331K40.1Very low37.4Very low177 Ų177150 Ų15077%0.7782%0.816SS**  cis-137.3144.38.4-63.4-179.5179.3172.20111.9
332H39.6Very low37.4Very low194 Ų194150.8 Ų150.890%0.89882%0.819SS**  trans-71.2146.3158-83.849.8000110.7
333V43.5Very low37.5Very low138 Ų138150.4 Ų150.484%0.83681%0.814SS**  trans-103.9116.1167.11790000109.3
334R36.7Very low37.6Very low232 Ų232154.3 Ų154.388%0.87582%0.821SS**  trans-115.1131.8178.2-171176.2-173.5137.8-0.5109.2
335F30.9Very low37.3Very low201 Ų201152.2 Ų152.288%0.88281%0.812SS**  trans-70.7135.6177-65.9-90.7000111.3
336S43.3Very low37.6Very low110 Ų110152.8 Ų152.877%0.76981%0.813SS**  trans-142133170.3570000110.4
337A37Very low37.7Very low107 Ų107159.3 Ų159.388%0.88482%0.821SS**  trans-80.2141.8177.900000111.5
338V39.6Very low37.7Very low144 Ų144157.7 Ų157.787%0.87382%0.82SS**  trans-89.5135.7171.5179.80000109.6
339K43.5Very low37.6Very low196 Ų196156.2 Ų156.285%0.85282%0.822SS**  trans-114.8139.8174.6-172.6-177178-169.20107.6
340N31.4Very low37.3Very low152 Ų152160.3 Ų160.381%0.81384%0.838SS**  trans-62.2144.1175.8-65-5.6000111
341E35.9Very low37.3Very low200 Ų200156.5 Ų156.594%0.93584%0.836SS**  -154.7166.1128.8-75.7-137.1113.400109
342L34.7Very low37.3Very low161 Ų161157.2 Ų157.284%0.84384%0.842SS**  trans-101.5159.8-179.3-154.980.6000110
343P37.2Very low36.9Very low109 Ų109156.9 Ų156.971%0.70884%0.84SS**  -152.1143.7112.435.7-18.1000117.6
344Q35.1Very low36.8Very low188 Ų188156.8 Ų156.888%0.87984%0.84SS**  trans57.4149.2132.8-59.2178.3-4.500122.5
345S31.7Very low36.5Very low109 Ų109149.1 Ų149.176%0.76283%0.833SS**  trans-136.6170.6-179.365.50000111.6
346P38Very low37Very low128 Ų128148.5 Ų148.583%0.83183%0.833SS**  trans-135.4105.6153.833.2-16.4000114.9
347R37.1Very low36.4Very low244 Ų244152.1 Ų152.192%0.92184%0.835SS**  trans37.5162.1137-78.6-165.4163.1172.9-4.1124.8
348P40.6Very low36.1Very low114 Ų114152.8 Ų152.874%0.7483%0.829SS**  trans-130.1-176.8-152.345.4-30.1000116.7
349V37.8Very low36.2Very low140 Ų140152.6 Ų152.685%0.84883%0.827SS**  trans-138.3102.3163.4176.40000107.2
350L33.8Very low35.7Very low171 Ų171150.8 Ų150.890%0.89583%0.826SS**  74112.6101.5-16771.2000114.8
351G36.8Very low36Very low71 Ų71152.3 Ų152.373%0.73283%0.828SS**  trans179.454.7-17700000117.5
352Q38.6Very low36Very low192 Ų192148 Ų14890%0.89782%0.82SS**  trans64.4118.5159.3-163.4164.7-9.800120
353E31.4Very low36.6Very low187 Ų187148.7 Ų148.787%0.87483%0.825SS**  trans-97.6148.3167.5-62.1173.9114.200111.4
354V41Very low36.5Very low136 Ų136151.6 Ų151.682%0.82483%0.829SS**  trans-147.3140.4134.7-178.20000107.2
355G32.1Very low36.8Very low71 Ų71150.3 Ų150.373%0.73283%0.827SS**  trans-148.7144.8164.900000109.5
356E40.2Very low37.2Very low189 Ų189152.3 Ų152.388%0.88382%0.824SS**  trans-152.1168.6-179.1-138160.9-150.400112.9
357F30.4Very low37.1Very low186 Ų186153.2 Ų153.282%0.81682%0.822SS**  trans-103.4162.9-167.2-91.4-117.1000113
358T32Very low37Very low121 Ų121145.1 Ų145.174%0.74281%0.814SS**  trans51124.3151.348.30000120.2
359V40Very low36.8Very low139 Ų139145 Ų14584%0.84281%0.812SS**  trans-124.7118.6142.9-179.40000108.4
360L34Very low36.8Very low159 Ų159147 Ų14783%0.83281%0.812SS**  trans-97.8146.1155.8-74.1169.1000106.8
361E37.3Very low37Very low184 Ų184146.2 Ų146.286%0.8681%0.809SS**  trans-120118.7172.3-162.4165.6-128.400108.5
362S35.7Very low37Very low109 Ų109146.8 Ų146.876%0.76281%0.806SS**  trans-162.8100.6-178.6-72.10000108.1
363D48.6Very low36.9Very low175 Ų175141.3 Ų141.394%0.93680%0.802SS**  trans-77.2140.1-174.5-129.4-17.4000111.5
364Q34Very low37.2Very low171 Ų171139.2 Ų139.280%0.79980%0.796SS**  trans-104.5135.4-178.8-73.1-176.572.500111.7
365L41.2Very low37.3Very low160 Ų160139 Ų13984%0.83879%0.789SS**  trans-140.698.7149.2-82-175.6000113
366Q39.8Very low37.4Very low151 Ų151143.8 Ų143.871%0.70679%0.793SS**  trans58.8116.3138.7-65.5-169.6-3.500122.6
367N35.8Very low37.2Very low148 Ų148142.3 Ų142.379%0.79179%0.786SS**  66.8137.4125.5-50.9-13.6000120.6
368G35.6Very low37.4Very low73 Ų73141.6 Ų141.675%0.75378%0.783SS**  trans15812.6160.800000122.6
369T36.6Very low37.5Very low113 Ų113143 Ų14369%0.69378%0.781SS**  trans13124.7155.7-49.50000121.8
370E37.5Very low37.3Very low181 Ų181143 Ų14385%0.84678%0.776SS**  trans67.1155.2153.5-68.9156.9-163.900118.4
371D38.1Very low37.3Very low154 Ų154144 Ų14482%0.82478%0.776SS**  cis-146.6174.63.8-161.316.6000113.9
372A37.1Very low37.3Very low83 Ų83140.6 Ų140.669%0.68677%0.77SS**  trans-15.5146.1171.200000125
373G37.4Very low36.9Very low77 Ų77143.9 Ų143.979%0.79477%0.773SS**  trans95.7159.313300000119
374D36.9Very low36.2Very low143 Ų143143.9 Ų143.977%0.76577%0.772SS**  cis-166163.7-22.6-158.93.6000109.7
375I42.5Very low36Very low132 Ų132139.8 Ų139.868%0.67776%0.763SS**  trans63.9124.3162.5-72.7155.7000116.6
376E34.5Very low35.6Very low172 Ų172140.3 Ų140.380%0.80476%0.76SS**  58.9143.983.1-97.5171.9-167.800114.4
377E36.9Very low35.4Very low158 Ų158142.4 Ų142.474%0.73877%0.767SS**  cis-148.4-17517.9-164.7176.9171.500111.9
378F33.9Very low35.2Very low171 Ų171141.2 Ų141.275%0.7577%0.766SS**  trans-47.7171.3175.9-55.6-72.6000116.6
379Q33.9Very low35.2Very low151 Ų151143.6 Ų143.671%0.70677%0.768SS**  cis-171.1170.433.2-152.1157.687.200114.2
380N35.9Very low35.1Very low138 Ų138145.7 Ų145.774%0.73877%0.774SS**  trans103.1153162.2-57.9-61.9000120.4
381H34.1Very low35.1Very low180 Ų180142.5 Ų142.583%0.83377%0.772SS**  trans-113.9-175.8-167.3-45.9-91.9000111.7
382P36.4Very low34.9Very low113 Ų113142 Ų14273%0.73476%0.764SS**  cis-133.6-168.6-5.341.8-22.8000115.3
383E28.5Very low34.8Very low178 Ų178149.2 Ų149.283%0.83278%0.775SS**  trans55.1106.2162.9-60.4-163.3152.500121.1
384L33.1Very low34.6Very low175 Ų175152.6 Ų152.692%0.91677%0.77SS**  -164.9173.7123.8-13273.9000114.5
385S29.7Very low34.4Very low85 Ų85153.7 Ų153.759%0.59478%0.775SS**  trans-76.6170.3-167-58.40000118
386H33.9Very low33.9Very low170 Ų170153.2 Ų153.279%0.78778%0.778SS**  trans82.1161.8165.3-44.8-65.2000115.8
387K34.6Very low33.8Very low196 Ų196149.5 Ų149.585%0.85277%0.771SS**  cis-152.7154.612.2-143.3151.6-170.9174.50111.8
388T32.5Very low33.6Very low123 Ų123147.5 Ų147.576%0.75578%0.775SS**  trans-84.6141.9175.3-29.90000111.6
389P35.7Very low33.7Very low123 Ų123145.4 Ų145.480%0.79978%0.778SS**  trans-77.1136.516330.7-33.6000111.4
390L33.5Very low33.6Very low156 Ų156143.9 Ų143.982%0.81778%0.784SS**  trans-119125.7-178.2-122.3155.4000109.1
391S38.1Very low33.4Very low115 Ų115144.2 Ų144.280%0.80479%0.786SS**  trans-90.2121.4168.956.80000109.6
392H33Very low33.3Very low143 Ų143138.7 Ų138.766%0.66277%0.768SS**  trans-97.6131.9-168.4-157.586.7000111.1
393Y35.7Very low33.2Very low234 Ų234135.1 Ų135.192%0.91875%0.751SS**  trans-113.1126.7159.4-90.7-77.1000107.6
394Q34.5Very low33.5Very low148 Ų148130.1 Ų130.169%0.69273%0.725SS**  trans-105.6106-156.7-157.7166.54.800110.4V396Q394-V396 HydrophobicContact CG-CG2 4.24Å
395L30.7Very low33.5Very low166 Ų166126.3 Ų126.387%0.86970%0.703SS**  trans-79121.8156.5-91.986.3000107.5
396V33.6Very low33.8Very low122 Ų122130.9 Ų130.974%0.73971%0.707SS**  trans-92.6138.2169.4-179.70000108.7Q394Q394-V396 HydrophobicContact CG-CG2 4.24Å
397S31.2Very low33.7Very low95 Ų95128.5 Ų128.566%0.66470%0.696SS**  trans-155.3172.7175.6-68.90000107.7
398S34.2Very low33.6Very low115 Ų115126 Ų12680%0.80469%0.687SS**  trans77.6158.3-176.1-50.60000113.9
399P35.9Very low33.5Very low128 Ų128126.2 Ų126.283%0.83168%0.683SS**  cis-113.6178.48.740.5-29.1000115.9
400S30.7Very low33.3Very low118 Ų118127.8 Ų127.883%0.82568%0.682SS**  trans-117.7148179.7-46.20000110.3
401D32.4Very low33.3Very low146 Ų146125.8 Ų125.878%0.78168%0.681SS**  trans-151.2178152.7-143.6-29000111.1
402S31.8Very low32.9Very low64 Ų64125.9 Ų125.945%0.44868%0.681SS.*  -144.3116.8-128.557.90000120.6S205S205-S402 CarbonylContact C-O 3.5Å; S205-S402 WeakPolarHBondContact CA-O 3.3Å; S205-S402 PolarHBondContact N-O 2.78Å
403G34.7Very low32.6Very low38 Ų38122.2 Ų122.239%0.39268%0.682SS.*  trans129.2-169.813500000124.6S204 I206S204-G403 WeakPolarHBondContact OG-CA 3.48Å; I206-G403 PolarHBondContact N-O 2.9Å
404R34.1Very low32.5Very low72 Ų72117 Ų11727%0.27268%0.68SS.*  trans-20.7171.4161-93.6-158.3-116-148.24.1119.2E202 K203 S204 S205 I206E202-R404 IonicContact OE2-CZ 3.12Å; E202-R404 IonicContact OE2-NH1 3.17Å; E202-R404 PolarHBondContact OE2-NH1 3.45Å; E202-R404 VanDerWaalsContact OE2-NH1 3.17Å; E202-R404 IonicContact OE2-NH2 2.7Å; E202-R404 PolarHBondContact OE2-NH2 3.08Å; K203-R404 HydrophobicContact CB-CG 4.39Å; K203-R404 PolarHBondContact O-NH2 3.23Å; S204-R404 VanDerWaalsContact O-CB 3.25Å; S204-R404 WeakPolarHBondContact O-CB 3.18Å; S204-R404 WeakPolarHBondContact OG-CB 3.45Å; S204-R404 WeakPolarHBondContact OG-CG 3.5Å; S204-R404 PolarHBondContact OG-N 3.03Å; S205-R404 CarbonylContact C-O 3.47Å; S205-R404 VanDerWaalsContact CA-O 3.29Å; S205-R404 WeakPolarHBondContact CA-O 3.33Å; S205-R404 VanDerWaalsContact OG-CB 3.31Å; S205-R404 WeakPolarHBondContact OG-CB 3.38Å; S205-R404 PolarHBondContact OG-O 3.1Å; I206-R404 PolarHBondContact N-O 3.3Å
405E33.4Very low32.4Very low96 Ų96114.4 Ų114.445%0.44968%0.684SS.*  cis-130.9136.712.5-97.8-130.8133.700111.4
406R34.9Very low33Very low181 Ų181112 Ų11268%0.68368%0.678SS**  82.9142.394.7-137.7-144.2177120.4-12.7109.9
407E32.3Very low33.1Very low120 Ų120116.3 Ų116.356%0.56168%0.681SS**  cis-147150.427.2-82-151.7124.900114.5
408Q32.3Very low33.4Very low144 Ų144117.1 Ų117.167%0.67368%0.678SS**  trans57.2160.8130.6-58.6-179.523.600120.8
409L30.9Very low33.5Very low127 Ų127119.5 Ų119.567%0.66568%0.676SS**  cis-144.5176.8-2.5-152.378.3000110.4
410M30.6Very low33.7Very low156 Ų156120.7 Ų120.777%0.76867%0.674SS**  trans-18.2151.2170.9-41.1-39175.100117.6
411S34.1Very low34Very low114 Ų114120.2 Ų120.280%0.79767%0.668SS**  -179.7164.360-1600000113.7
412S29Very low33.8Very low116 Ų116119.3 Ų119.381%0.81167%0.672SS**  trans-74.4150.7172.554.50000114
413G28.4Very low34.2Very low66 Ų66125.5 Ų125.568%0.6869%0.693SS**  trans155.2120.7151.400000116.9
414S32.5Very low34.5Very low125 Ų125128.1 Ų128.187%0.87471%0.705SS**  trans39.5119.2145.5530000121.4
415A33Very low34.6Very low93 Ų93131.1 Ų131.177%0.76973%0.727SS**  trans-68.7-17315200000111
416P43.4Very low34.6Very low116 Ų116133.3 Ų133.375%0.75374%0.74SS**  cis-139.8-1528.144-23000114.4
417R35.9Very low34.4Very low213 Ų213131.1 Ų131.180%0.80474%0.741SS**  trans78.6141.7-179-64.3-169.8169.1-90.62.7115.1
418D35.8Very low34.8Very low111 Ų111131.6 Ų131.659%0.59476%0.755SS**  cis-149.3179.1-19.8-86.5-37.8000104.4
419E36.6Very low34.8Very low165 Ų165130.8 Ų130.877%0.77176%0.76SS**  cis-168.1175.928.3-150.5166.8-136.300110.1
420I41.3Very low34.8Very low154 Ų154127.8 Ų127.879%0.7976%0.759SS**  trans76.7135.4164.6-63.9155.8000117
421P36.4Very low35.2Very low108 Ų108126.7 Ų126.770%0.70176%0.764SS**  trans-137.5165.9-137.641.3-22.4000119.5
422C28.8Very low34.9Very low126 Ų126129.8 Ų129.885%0.85177%0.766SS**  trans44.4124.2145.6-63.90000122.2
423H39Very low35.1Very low195 Ų195130.4 Ų130.490%0.90377%0.769SS**  trans-110.8134.2151.6-99.1-83000111.5
424S41.1Very low35.4Very low92 Ų92132.8 Ų132.864%0.64377%0.77SS**  trans-81.8173.3173.634.70000112.6
425D36.4Very low35.6Very low136 Ų136134.9 Ų134.973%0.72777%0.766SS**  cis-159.9163.4-16.4-108.4-38.9000111.4
426I33.9Very low35.7Very low142 Ų142135.3 Ų135.373%0.72876%0.763SS**  trans20.8135140.9-56.9165.2000120.8
427L30.4Very low35.2Very low135 Ų135134.9 Ų134.971%0.70776%0.763SS**  trans-3152.5148.6-119.576.4000120.7T429L427-T429 WeakPolarHBondContact CD2-OG1 3.48Å
428P41.2Very low35.2Very low130 Ų130130.3 Ų130.384%0.84476%0.764SS**  -123.2156125.336.4-32.3000114.3
429T31.6Very low35.3Very low126 Ų126131 Ų13177%0.77377%0.772SS**  trans-122.5143175.3-72.60000110.2L427L427-T429 WeakPolarHBondContact CD2-OG1 3.48Å
430G31.2Very low35.4Very low64 Ų64131.1 Ų131.166%0.6678%0.776SS**  trans83179.917200000114.6
431P39.7Very low35.2Very low134 Ų134131 Ų13187%0.8778%0.777SS**PPolyproline II helixcis-89.4147.313.834.1-35.1000114.6
432Q28Very low34.9Very low178 Ų178128.3 Ų128.383%0.83277%0.769SS**PPolyproline II helixtrans-78.1145.4151.8-73.3179.1-19.900108.7
433C32.2Very low35.2Very low130 Ų130130.7 Ų130.788%0.87877%0.767SS**PPolyproline II helixtrans-95.6120151.5-157.70000107.1
434V36.2Very low34.8Very low115 Ų115128.9 Ų128.970%0.69776%0.759SS**PPolyproline II helixtrans-62.6155.8168.6-112.60000108.8
435E34.7Very low34.6Very low169 Ų169133.2 Ų133.279%0.7977%0.769SS**  -166.1170.550-142.1167.1-138.900113.9
436S35.2Very low34.4Very low102 Ų102135.9 Ų135.971%0.71377%0.774SS**  trans68.278.6150.5-63.10000120.8
437S32.8Very low34.5Very low108 Ų108134.1 Ų134.176%0.75578%0.775SS**  trans-39.2141.8153.853.40000119.7
438S36.8Very low34.7Very low117 Ų117132.8 Ų132.882%0.81878%0.777SS**  -175.8126.6125.731.10000109.4
439V37.3Very low34.4Very low126 Ų126133.4 Ų133.476%0.76477%0.768SS**  cis99.4132.331.61770000112.3
440I40.3Very low34.6Very low166 Ų166135.7 Ų135.785%0.85177%0.768SS**  trans76143.6-176.5-43.3-169.5000115.4
441N35.1Very low34.6Very low153 Ų153138.5 Ų138.582%0.81877%0.772SS**  cis-171.1154.4-39.1-174.824.1000108.7
442G31.7Very low34.4Very low50 Ų50141.9 Ų141.952%0.51577%0.773SS.*  trans83.9126.5142.600000120.9
443Q34.8Very low34.5Very low176 Ų176140.6 Ų140.682%0.82277%0.771SS**  trans60.9114.3143.6-60.7180-89.500118.7
444Q31.1Very low34.8Very low158 Ų158140 Ų14074%0.73877%0.765SS**  72.796.566.3-176.1-162.1-22.300113.5
445E35.7Very low34.8Very low182 Ų182139.2 Ų139.285%0.8577%0.765SS**  -164.7170.5120.6-115.2176-167.500113.8
446K31.6Very low34.9Very low192 Ų192140 Ų14084%0.83577%0.769SS**  trans-112.2141.7173.9-72.3173.5175.8171.20109.1
447S36.1Very low34.9Very low106 Ų106142.1 Ų142.174%0.74177%0.772SS**  154.5144.8110.259.60000114.6
448S36.1Very low34.8Very low107 Ų107141.5 Ų141.575%0.74877%0.767SS**  trans68.3164.815091.90000116.5
449H34.8Very low34.8Very low142 Ų142144.6 Ų144.666%0.65777%0.766SS**  cis-160.8162.1-24.9-139.6-95.6000109.7
450F35.8Very low34.6Very low174 Ų174143.6 Ų143.676%0.76377%0.765SS**  trans62.4138.7169.4-56.4-65000116.9
451T30.5Very low34.6Very low124 Ų124141.1 Ų141.176%0.76176%0.759SS**  cis91.499.226.3-52.20000115.4
452K35.8Very low34.6Very low205 Ų205138.1 Ų138.189%0.89175%0.75SS**  trans-174.2155134.4-108.8174.5-179.1-177.20115
453L30.2Very low34.7Very low151 Ų151142.7 Ų142.779%0.79176%0.763SS**  trans-104.1156.1161.4-78.5154.5000108.5
454P39.4Very low34.8Very low116 Ų116142.2 Ų142.275%0.75376%0.761SS**  -130.517286.512.711.1000112.1
455S35Very low34.9Very low99 Ų99141.5 Ų141.569%0.69276%0.761SS**  cis92.513324.1-49.10000116.2
456E36.3Very low35Very low185 Ų185138.1 Ų138.186%0.86475%0.753SS**  trans73.5149.9169.1-60.5-166.7178.600119.1
457L34.8Very low35.2Very low148 Ų148137 Ų13778%0.77575%0.751SS**  cis-164143.4-33.7-154.985.7000111.9
458S32.7Very low35.2Very low94 Ų94137.7 Ų137.766%0.65775%0.754SS**  trans79.214115082.60000124
459K36.3Very low35.3Very low182 Ų182136.5 Ų136.579%0.79176%0.759SS**  trans72.397.8147.2-70.5169.6-179.31790123
460S33.3Very low35.3Very low106 Ų106137.9 Ų137.974%0.74177%0.765SS**  35.8155.5107.367.30000122.3
461P39.5Very low35.5Very low113 Ų113134.8 Ų134.873%0.73476%0.763SS**  cis-137.8-170.23.540-19.9000116.2
462S34.5Very low35.6Very low91 Ų91135.9 Ų135.964%0.63676%0.76SS**  trans82.7122.3142-900000124.3
463D34.9Very low35.9Very low145 Ų145131.3 Ų131.378%0.77575%0.751SS**  84.7146128.2-55.5-36000124.8
464E36.4Very low36.1Very low167 Ų167127.7 Ų127.778%0.7874%0.738SS**  trans63.1106.7170.2-58.7-157.593.800119.6
465L33.2Very low36Very low142 Ų142130.7 Ų130.774%0.74374%0.742SS**  72.3134.495.8-92.381.8000114.9
466T37Very low36Very low111 Ų111132 Ų13268%0.68175%0.746SS**  -173.3121.880.7-70.30000113.1
467Q37.6Very low35.8Very low170 Ų170127.6 Ų127.679%0.79474%0.741SS**  trans53.2159.1142.3-65179.6-18.900121.8
468C34.3Very low35.9Very low119 Ų119127 Ų12780%0.80474%0.739SS**  cis-156158.9-7.9-122.40000110.7
469G38.8Very low36Very low82 Ų82130.3 Ų130.385%0.84574%0.744SS**  trans167.258.3175.200000116.1
470E34Very low35.8Very low171 Ų171126.8 Ų126.880%0.79974%0.742SS**  trans-93-176.7-176.5-113.5-139.4112.800113.2
471P40Very low35.8Very low110 Ų110131.9 Ų131.971%0.71475%0.751SS**  cis-134.3174.35.831-8000118
472E33.8Very low35.5Very low147 Ų147137.2 Ų137.269%0.68776%0.757SS**  trans-88.6-176.4163.8-124.2-92.1125.100111.4S474E472-S474 PolarHBondContact OE2-N 2.95Å
473P41.1Very low35.6Very low108 Ų108140.6 Ų140.670%0.70177%0.767SS**  -159.1111.3108.137.6-15.6000118.7
474S35.2Very low35.6Very low76 Ų76142 Ų14253%0.53177%0.769SS.*  65.3126.4126.3720000121.2E472E472-S474 PolarHBondContact OE2-N 2.95Å
475Q38.2Very low35.6Very low179 Ų179146.2 Ų146.284%0.83678%0.778SS**  -172.1151.3104-102.3154.794.900114.9
476T34.6Very low35.5Very low125 Ų125148.7 Ų148.777%0.76779%0.785SS**  trans-24.6123.9169.347.80000116.1
477A31.9Very low35.1Very low93 Ų93147.3 Ų147.377%0.76979%0.793SS**  77.6117.758.700000114.6
478D35.6Very low34.9Very low135 Ų135144.9 Ų144.972%0.72280%0.795SS**  trans-158.8159.1138.8-133.3-25.4000114.8
479H36.4Very low35Very low165 Ų165148.1 Ų148.176%0.76480%0.798SS**  trans39.7123.9166.3-63.4-41.4000122.8
480S30.7Very low35.1Very low108 Ų108152.4 Ų152.476%0.75580%0.797SS**  trans-99.3150.1167.557.50000112.3
481F34.6Very low35.4Very low212 Ų212152.2 Ų152.293%0.9380%0.796SS**  trans-131.9140.4154.9-92.2-85.7000109.5
482R33.6Very low35.5Very low226 Ų226152.4 Ų152.485%0.85379%0.787SS**  trans-122.2110.8-173.7175.9-166.2-174.5-174.74.2108.3
483D35.7Very low36.5Very low161 Ų161147.3 Ų147.386%0.86177%0.767SS**  trans-144150.1169.6-121.8-38.2000111.8
484H34.2Very low37.1Very low174 Ų174144.3 Ų144.381%0.80675%0.748SS**  trans-78.2132.1-175.4-78.3-92.1000111.2
485R36.1Very low38Very low256 Ų256143 Ų14397%0.96674%0.736SS**  trans-119.5142.3166.1-100.7-170.1169.3-131.6-3.8112.6
486Q31.9Very low38.9Very low194 Ų194138.2 Ų138.291%0.90772%0.716SS**  trans-127.7127.8-170175.5-179.4-4.300108.1
487G28.5Very low40Very low82 Ų82135 Ų13585%0.84569%0.691SS**  trans90.5113.8170.100000116.5
488S33.2Very low41.4Very low119 Ų119133.4 Ų133.483%0.83267%0.672SS**  trans-150.2110.2140.759.60000107.6
489E37.8Very low42.6Very low187 Ų187130.9 Ų130.987%0.87466%0.659SS**  trans-67.7138.6-175.956.8-145.475.100113.8E491E489-E491 PolarHBondContact O-N 3.36Å
490E39Very low43.7Very low173 Ų173128.9 Ų128.981%0.80865%0.649SS**  trans-69.4119.7177.2-68.3-175138.500111H492E490-H492 PolarHBondContact O-CD2 3.07Å; E490-H492 PolarHBondContact O-N 3.14Å
491E40.8Very low44.7Very low167 Ų167131.6 Ų131.678%0.7864%0.643SS**  trans-81.678.1-171.8-162.5-179.5176.800112.3E489 S493E489-E491 PolarHBondContact O-N 3.36Å; E491-S493 PolarHBondContact O-N 3.34Å
492H42.7Very low45.7Very low113 Ų113129.1 Ų129.152%0.52363%0.628SS.*  trans-52.1137.4172.6-53.3-114.6000110.4E490 K497E490-H492 PolarHBondContact O-CD2 3.07Å; E490-H492 PolarHBondContact O-N 3.14Å; H492-K497 HydrophobicContact CB-CD 4.44Å; H492-K497 HydrophobicContact CB-CG 4.08Å; H492-K497 WeakPolarHBondContact O-CD 2.92Å; H492-K497 WeakPolarHBondContact O-CE 3.39Å; H492-K497 PolarHBondContact O-NZ 2.79Å; H492-K497 VanDerWaalsContact O-NZ 3.15Å
493S54.5Low46.5Very low40 Ų40122.4 Ų122.428%0.2862%0.62SS.*  trans-55.7143.5-174.281.70000111.8E491 V495 L496 K497E491-S493 PolarHBondContact O-N 3.34Å; S493-V495 PolarHBondContact O-N 2.85Å; S493-V495 VanDerWaalsContact O-N 3.16Å; S493-L496 PolarHBondContact O-N 2.67Å; S493-L496 PolarHBondContact OG-N 3.45Å; S493-K497 PolarHBondContact O-N 2.85Å
494P53.2Low46.9Very low46 Ų46118.3 Ų118.330%0.29961%0.609SS.*Hα-helixtrans-67.3-16.1-178.325.2-32.2000113T498 R829P494-T498 WeakPolarHBondContact O-CB 3.33Å; P494-T498 PolarHBondContact O-N 3.45Å; P494-T498 PolarHBondContact O-OG1 3.05Å; P494-R829 VanDerWaalsContact CG-CZ 3.46Å; P494-R829 VanDerWaalsContact CG-NH2 3.35Å
495V53.8Low47.2Very low47 Ų47119.6 Ų119.629%0.28561%0.607SS.*Hα-helixtrans-66.6-49.5168.1179.30000110.3S493 T498 L499 D832S493-V495 PolarHBondContact O-N 2.85Å; S493-V495 VanDerWaalsContact O-N 3.16Å; V495-T498 PolarHBondContact O-N 3.05Å; V495-L499 WeakPolarHBondContact O-CB 3.49Å; V495-L499 PolarHBondContact O-N 2.82Å; V495-D832 WeakPolarHBondContact CG2-OD2 3.5Å
496L57.4Low47.4Very low79 Ų79117 Ų11741%0.41460%0.603SS.*Hα-helixtrans-63.9-49.3174.6-67.9177.4000111.3S493 T498 L499 E500S493-L496 PolarHBondContact O-N 2.67Å; S493-L496 PolarHBondContact OG-N 3.45Å; L496-T498 PolarHBondContact O-N 2.76Å; L496-T498 VanDerWaalsContact O-N 3.14Å; L496-L499 PolarHBondContact O-N 2.99Å; L496-L499 VanDerWaalsContact O-N 3.12Å; L496-E500 WeakPolarHBondContact O-CB 3.5Å; L496-E500 WeakPolarHBondContact O-CG 3.46Å; L496-E500 PolarHBondContact O-N 2.98Å
497K58.6Low47.9Very low57 Ų57115.1 Ų115.125%0.24860%0.598CS.*Hα-helixtrans-59.1-27.9175.4-66176.2174.3158.10112.3H492 S493 R501H492-K497 HydrophobicContact CB-CD 4.44Å; H492-K497 HydrophobicContact CB-CG 4.08Å; H492-K497 WeakPolarHBondContact O-CD 2.92Å; H492-K497 WeakPolarHBondContact O-CE 3.39Å; H492-K497 PolarHBondContact O-NZ 2.79Å; H492-K497 VanDerWaalsContact O-NZ 3.15Å; S493-K497 PolarHBondContact O-N 2.85Å; K497-R501 VanDerWaalsContact O-CB 3.23Å; K497-R501 WeakPolarHBondContact O-CB 3.5Å; K497-R501 WeakPolarHBondContact O-CD 3.09Å; K497-R501 WeakPolarHBondContact O-CG 3.46Å; K497-R501 PolarHBondContact O-N 3.32Å
498T62.1Low48.3Very low60 Ų60117 Ų11737%0.36860%0.596SS.*Hα-helixtrans-83-36.9175.7-63.80000112.4P494 V495 L496 R501 R502P494-T498 WeakPolarHBondContact O-CB 3.33Å; P494-T498 PolarHBondContact O-N 3.45Å; P494-T498 PolarHBondContact O-OG1 3.05Å; V495-T498 PolarHBondContact O-N 3.05Å; L496-T498 PolarHBondContact O-N 2.76Å; L496-T498 VanDerWaalsContact O-N 3.14Å; T498-R501 PolarHBondContact O-N 3.23Å; T498-R502 HydrophobicContact CG2-CG 4.31Å; T498-R502 VanDerWaalsContact O-CB 3.23Å; T498-R502 WeakPolarHBondContact O-CB 3.43Å; T498-R502 VanDerWaalsContact O-CG 3.26Å; T498-R502 WeakPolarHBondContact O-CG 3.46Å; T498-R502 PolarHBondContact O-N 3.11Å
499L59.8Low48.4Very low83 Ų83117.1 Ų117.144%0.43560%0.596SS.*Hα-helixtrans-63.7-45.4173.3-175.461.4000110.4V495 L496 R502 A503V495-L499 WeakPolarHBondContact O-CB 3.49Å; V495-L499 PolarHBondContact O-N 2.82Å; L496-L499 PolarHBondContact O-N 2.99Å; L496-L499 VanDerWaalsContact O-N 3.12Å; L499-R502 PolarHBondContact O-N 2.89Å; L499-A503 WeakPolarHBondContact O-CB 3.26Å; L499-A503 PolarHBondContact O-N 3.43Å
500E60.3Low48.6Very low122 Ų122117.6 Ų117.657%0.5760%0.595SS**Hα-helixtrans-62-49.2172.1-70.5-171.2131.400111.8L496 R502 A503 A504L496-E500 WeakPolarHBondContact O-CB 3.5Å; L496-E500 WeakPolarHBondContact O-CG 3.46Å; L496-E500 PolarHBondContact O-N 2.98Å; E500-R502 VanDerWaalsContact C-N 3.25Å; E500-R502 PolarHBondContact O-N 3.04Å; E500-A503 CarbonylContact O-C 3.42Å; E500-A503 PolarHBondContact O-N 3.11Å; E500-A503 VanDerWaalsContact O-N 3.08Å; E500-A504 WeakPolarHBondContact O-CB 3.18Å; E500-A504 PolarHBondContact O-N 3.29Å
501R51.3Low48.7Very low165 Ų165114.9 Ų114.962%0.62360%0.595SS**Hα-helixtrans-65.3-22.9175.4-74.5172.1-174.9139.4-4.4113.9K497 T498 R505K497-R501 VanDerWaalsContact O-CB 3.23Å; K497-R501 WeakPolarHBondContact O-CB 3.5Å; K497-R501 WeakPolarHBondContact O-CD 3.09Å; K497-R501 WeakPolarHBondContact O-CG 3.46Å; K497-R501 PolarHBondContact O-N 3.32Å; T498-R501 PolarHBondContact O-N 3.23Å; R501-R505 WeakPolarHBondContact O-CG 2.99Å
502R55.1Low48.6Very low160 Ų160114.7 Ų114.760%0.60460%0.599SS**Hα-helixtrans-79.9-31.8171.3-78.8177.6172.8-172.3-1.5111.3T498 L499 E500T498-R502 HydrophobicContact CG2-CG 4.31Å; T498-R502 VanDerWaalsContact O-CB 3.23Å; T498-R502 WeakPolarHBondContact O-CB 3.43Å; T498-R502 VanDerWaalsContact O-CG 3.26Å; T498-R502 WeakPolarHBondContact O-CG 3.46Å; T498-R502 PolarHBondContact O-N 3.11Å; L499-R502 PolarHBondContact O-N 2.89Å; E500-R502 VanDerWaalsContact C-N 3.25Å; E500-R502 PolarHBondContact O-N 3.04Å
503A49.9Very low48.7Very low85 Ų85117.7 Ų117.770%0.70261%0.613SS**Hα-helixtrans-80.2-36.3175.700000113.7L499 E500 R505L499-A503 WeakPolarHBondContact O-CB 3.26Å; L499-A503 PolarHBondContact O-N 3.43Å; E500-A503 CarbonylContact O-C 3.42Å; E500-A503 PolarHBondContact O-N 3.11Å; E500-A503 VanDerWaalsContact O-N 3.08Å; A503-R505 PolarHBondContact O-N 3.47Å
504A44.9Very low48Very low76 Ų76123.4 Ų123.463%0.62864%0.641SS**  trans-78.23.5-174.800000114.6E500 K506E500-A504 WeakPolarHBondContact O-CB 3.18Å; E500-A504 PolarHBondContact O-N 3.29Å; A504-K506 VanDerWaalsContact C-N 3.26Å; A504-K506 PolarHBondContact O-N 3.17Å
505R41.3Very low47.3Very low200 Ų200128.7 Ų128.776%0.75567%0.665SS**  trans-72.280.6174.3-64.7-169.5-176.4-168.4-0.9110.7R501 A503 L507R501-R505 WeakPolarHBondContact O-CG 2.99Å; A503-R505 PolarHBondContact O-N 3.47Å; R505-L507 PolarHBondContact O-N 3.24Å
506K38.7Very low46.7Very low201 Ų201132.3 Ų132.387%0.87469%0.689SS**  trans-49.2129.9163.6-71.3-176.6175.9179.90108.9A504A504-K506 VanDerWaalsContact C-N 3.26Å; A504-K506 PolarHBondContact O-N 3.17Å
507L41.9Very low45.8Very low155 Ų155133.7 Ų133.781%0.81271%0.705SS**  trans-66.3139.9164.4-71.6103.9000108.7R505 S509R505-L507 PolarHBondContact O-N 3.24Å; L507-S509 VanDerWaalsContact C-N 3.34Å; L507-S509 PolarHBondContact O-N 3.31Å
508P37.6Very low44.7Very low123 Ų123139 Ų13980%0.79974%0.737SS**  trans-73.189.9173.530.4-33.7000109.6K510P508-K510 PolarHBondContact O-N 2.82Å; P508-K510 VanDerWaalsContact O-N 3.09Å
509S36.7Very low43.6Very low120 Ų120141.9 Ų141.984%0.83976%0.759SS**  trans-71.594.7165.254.70000109.2L507L507-S509 VanDerWaalsContact C-N 3.34Å; L507-S509 PolarHBondContact O-N 3.31Å
510K40Very low42.5Very low197 Ų197143.2 Ų143.286%0.85778%0.776SS**  trans-93.4126.9162.2-73.5-164.2171.2-166.90109.3P508P508-K510 PolarHBondContact O-N 2.82Å; P508-K510 VanDerWaalsContact O-N 3.09Å
511S41.9Very low41.5Very low116 Ų116143.9 Ų143.981%0.81178%0.783SS**  trans-66.7158.216538.90000110.5
512L39.2Very low40.9Very low163 Ų163144.2 Ų144.285%0.85379%0.792SS**  trans-112104171.2169.7114.2000107.2
513E43.5Very low40Very low177 Ų177140.6 Ų140.683%0.82780%0.796SS**  trans-171170.2164.8-102133.9-158.900107.8
514D40.5Very low39.6Very low159 Ų159146.5 Ų146.585%0.8581%0.806SS**  trans75.486.8-174.1-56.9-21.7000117.1
515I39.6Very low39.4Very low157 Ų157148.2 Ų148.281%0.80581%0.808SS**PPolyproline II helixtrans-103.7125.8156.6-60.6168.3000107.9
516P40.8Very low39.3Very low123 Ų123145 Ų14580%0.79981%0.806SS**PPolyproline II helixtrans-97.9135151.7-5.625.5000110
517S38.4Very low39.2Very low108 Ų108142.7 Ų142.776%0.75580%0.803SS**PPolyproline II helixtrans-79.8164.6-179.9-56.20000113.2
518D34.6Very low39Very low169 Ų169143.6 Ų143.690%0.90481%0.808SS**PPolyproline II helixtrans-54.4139.1170-63.5-79000112.7
519S39.6Very low39Very low121 Ų121142.2 Ų142.285%0.84680%0.799SS**  trans-144.9132.2143.959.80000109.2
520S35.8Very low39.2Very low111 Ų111145.4 Ų145.478%0.77680%0.8SS**  trans-102.7138.7179.4177.70000109.6
521N41.1Very low39.1Very low136 Ų136143.7 Ų143.773%0.72780%0.795SS**  trans-149117159.7-95.6-49.4000111.4
522Q37.2Very low39Very low172 Ų172145.2 Ų145.280%0.80479%0.794SS**  23144.2129-58.5-176.274.300120
523A35.8Very low39.1Very low83 Ų83142.2 Ų142.269%0.68678%0.782SS**  cis-171.5151.1-14.100000109.4
524K42.1Very low39.1Very low210 Ų210144.4 Ų144.491%0.91378%0.783SS**  trans-159.1131.6147.6-150.7164.7-173.7173.20109.8
525V41.9Very low39.2Very low111 Ų111142.1 Ų142.167%0.67378%0.779SS**  trans-133.9-176.4-167.2-160.90000109.3
526D37.8Very low39.5Very low133 Ų133138.8 Ų138.871%0.71178%0.775SS**  trans83.1130.3164.3-43-40.5000115.5
527N36.6Very low39.8Very low153 Ų153141.2 Ų141.282%0.81878%0.776SS**  cis-141.5147.212-67.6-100.7000112.5
528L38.3Very low40.2Very low174 Ų174143.8 Ų143.891%0.91178%0.781SS**  trans-149149.8134.2-95.3176.4000107.5
529P38Very low40.8Very low93 Ų93141.7 Ų141.760%0.60477%0.77SS**  trans-105.3176.9-15441-38.2000116
530E39.4Very low41Very low187 Ų187142.4 Ų142.487%0.87476%0.76SS**  trans71.2141.6162.6-72.1152.2-158.600115.6
531E39.3Very low41.3Very low161 Ų161145.9 Ų145.975%0.75276%0.761SS**  cis-155.4136.811.8-176178.3-17900111
532L40.2Very low41.2Very low148 Ų148143.2 Ų143.278%0.77576%0.758SS**  trans45.2148.4153.9-58.8175000121.4
533V41.1Very low41.5Very low100 Ų100140.9 Ų140.961%0.60675%0.751SS**  cis-167.4142.8-7.8113.20000110.9
534R42.6Very low41.6Very low224 Ų224144.8 Ų144.885%0.84576%0.755SS**  trans45.1138.2154.7-62.6172175.4139.3-0.4120.8
535S42.9Very low41.6Very low110 Ų110143 Ų14377%0.76975%0.75SS**  cis-160.6-159.2-4.5-78.30000107.4
536A45.2Very low41.8Very low88 Ų88141.9 Ų141.973%0.72775%0.745SS**  cis-161.8-17017.800000112.9
537E48.1Very low41.9Very low173 Ų173142.4 Ų142.481%0.80875%0.748SS**  trans-68.7172.7-176.8-65106144.400117.5
538D47.3Very low42.1Very low163 Ų163141 Ų14187%0.87274%0.744SS**  cis-153.3176.229.3-159.12.2000114.8
539D47.2Very low42.3Very low125 Ų125139.6 Ų139.667%0.66874%0.738SS**  trans-117.3-170.2-161.4-15411.3000113.6
540Q43.5Very low42.5Very low136 Ų136143.8 Ų143.864%0.63675%0.75SS**  cis-167.21756.2-159.7176.49100112.3
541K40.9Very low42.4Very low183 Ų183140.3 Ų140.380%0.79675%0.745SS**  trans78.3158.6156.6-71.4-171.9177.2177.50119.8
542A40.5Very low42.4Very low80 Ų80140.1 Ų140.166%0.66175%0.747SS**  cis176.7169.3-16.700000108.3
543D42.4Very low42.5Very low124 Ų124139.2 Ų139.266%0.66375%0.75SS**  cis-168156.6-18.7-114.5-116.7000110.6
544Q38.6Very low42.5Very low165 Ų165137.7 Ų137.777%0.77176%0.755SS**  trans62157.2150.4-68.3169.337.800121
545E41.2Very low42.5Very low171 Ų171135.2 Ų135.280%0.79976%0.757SS**  cis-159.8173.5-8.3-105.2-103110.900110.9
546P47.3Very low42.1Very low89 Ų89135 Ų13558%0.57876%0.755SS**  trans-128.5-158.7-157.147.3-36.1000119.5
547D38.3Very low41.7Very low144 Ų144136.9 Ų136.977%0.7776%0.758SS**  trans88.4136.7151-84.64.8000125.8
548T41.9Very low41.3Very low122 Ų122134.7 Ų134.775%0.74876%0.756SS**  162.7110.2122.4-63.60000115.5
549N42.2Very low41Very low146 Ų146132.5 Ų132.578%0.78175%0.75SS**  trans35.1166.6137.8-48.1-34.7000123.6
550E42Very low40.6Very low180 Ų180132.3 Ų132.384%0.84176%0.759SS**  cis-141.3144.914.9-71-175.9121.300111.7
551C37.9Very low40Very low115 Ų115133.4 Ų133.478%0.77777%0.768SS**  67.7158.891.1-1280000116.6
552I39.8Very low39.9Very low157 Ų157130 Ų13081%0.80577%0.765SS**  cis-148.8151.413.8-44.6164.9000110.7
553P42.2Very low39.8Very low128 Ų128132.9 Ų132.983%0.83177%0.769SS**  trans-126.8-177-176.844.3-33000118.6
554G40Very low39.3Very low68 Ų68133.4 Ų133.470%0.70177%0.772SS**  trans166.5173.3170.500000111.9
555I43.6Very low39.2Very low173 Ų173133.8 Ų133.889%0.88777%0.774SS**  cis-163.8172-11.954171.1000107.5
556S35Very low38.9Very low105 Ų105134.3 Ų134.373%0.73477%0.774SS**  cis-169.6159.2-38.1-176.60000110.5
557T36.4Very low38.2Very low128 Ų128135.4 Ų135.479%0.78578%0.784SS**  trans77154.7159-440000119.6
558V38.4Very low38.3Very low126 Ų126136 Ų13676%0.76478%0.781SS**  trans-158.9173.9-153.3-176.70000108.3
559P42.6Very low38Very low117 Ų117136.2 Ų136.276%0.7679%0.785SS**  cis-122.1178-48.338.5-23.8000114.8
560S37.6Very low38.1Very low121 Ų121134.9 Ų134.985%0.84678%0.778SS**  trans-170.7147.6140.657.20000113.9
561L31.4Very low38.2Very low160 Ų160135.9 Ų135.984%0.83878%0.779SS**  trans-82.3161.7168.4-142.678.7000110.3
562P39.6Very low38.4Very low111 Ų111138.6 Ų138.672%0.72179%0.785SS**  -150.3166.978.541.3-22.8000117.7
563D36.4Very low38.7Very low141 Ų141140.8 Ų140.875%0.75479%0.789SS**  trans73.5155.4141.9-87.9-50.9000126.5
564N32.5Very low39Very low134 Ų134145.7 Ų145.772%0.71779%0.791SS**  trans-83143.4-167.3-64.6-85.1000114.9
565Q37Very low38.8Very low173 Ų173150.8 Ų150.881%0.80880%0.799SS**  trans-173.4173.2137-107.6155.696.900113.3
566F34.5Very low38.4Very low182 Ų182148.2 Ų148.280%0.79880%0.796SS**  trans73.371.8172.1-62.6-71.4000118.9H568F566-H568 PolarHBondContact O-N 2.99Å
567S32.5Very low38.8Very low113 Ų113152.6 Ų152.679%0.7980%0.802SS**  trans-47.6120.8140.536.80000112.9
568H40.9Very low38.9Very low155 Ų155152 Ų15272%0.71880%0.802SS**  trans-167.1118.3153.8-118.1-76.5000111.9F566 D570F566-H568 PolarHBondContact O-N 2.99Å; H568-D570 VanDerWaalsContact C-N 3.3Å; H568-D570 IonicContact ND1-OD2 2.71Å; H568-D570 PolarHBondContact ND1-OD2 3.35Å; H568-D570 PolarHBondContact O-N 2.82Å
569P36.1Very low39Very low128 Ų128152.2 Ų152.283%0.83180%0.804SS**THydrogen-bonded Turntrans-84.432.1-16934.6-37.2000116
570D44.5Very low38.8Very low117 Ų117152 Ų15263%0.62680%0.803SS**THydrogen-bonded Turntrans-107.7-10.7-165-78.8-67.5000117.4H568H568-D570 VanDerWaalsContact C-N 3.3Å; H568-D570 IonicContact ND1-OD2 2.71Å; H568-D570 PolarHBondContact ND1-OD2 3.35Å; H568-D570 PolarHBondContact O-N 2.82Å
571K43.9Very low38.7Very low202 Ų202149.9 Ų149.988%0.87879%0.793SS**SBendtrans-98.3-9-171-73.6-178.6180171.70116.7K573K571-K573 VanDerWaalsContact C-N 3.3Å; K571-K573 PolarHBondContact O-N 2.85Å
572L42.5Very low38.8Very low172 Ų172151.3 Ų151.390%0.90179%0.792SS**G310 helixtrans-75.5-5.3-177.1-92.4160.9000115.7R574L572-R574 VanDerWaalsContact C-N 3.3Å; L572-R574 PolarHBondContact O-N 3.44Å
573K44.6Very low38.7Very low203 Ų203153.1 Ų153.188%0.88380%0.795SS**G310 helixtrans-79.714.8-173.6-95.5173.6178.7165.30116.6K571K571-K573 VanDerWaalsContact C-N 3.3Å; K571-K573 PolarHBondContact O-N 2.85Å
574R49.4Very low38.7Very low231 Ų231154 Ų15487%0.87280%0.795SS**G310 helixtrans-105.5-14.1-173.9-96.6-176.1179.5175.30.6117.8L572L572-R574 VanDerWaalsContact C-N 3.3Å; L572-R574 PolarHBondContact O-N 3.44Å
575M34.6Very low38.8Very low175 Ų175155.1 Ų155.186%0.86280%0.8SS**SBendtrans-127.567.5-170.6-67179.270.300114.2
576S36.2Very low38.9Very low119 Ų119151.8 Ų151.883%0.83279%0.785SS**  trans-167.188.5162.6-84.30000110.8
577K43.9Very low39.1Very low197 Ų197147 Ų14786%0.85778%0.779SS**  trans-146.964.7-178.7-69.4-170.1178.8-178.10112.6
578S37.6Very low39.5Very low114 Ų114143 Ų14380%0.79775%0.751SS**  trans-14921-177.358.60000115.5
579V41.1Very low39.6Very low131 Ų131138 Ų13879%0.79474%0.741SS**  trans-121.6115.5173.9-176.40000109.7A581V579-A581 PolarHBondContact O-N 3.36Å
580P37.6Very low40.2Very low114 Ų114132.4 Ų132.474%0.7471%0.706SS**  trans-66.8120.7173.5-20.333.1000111.2F582P580-F582 PolarHBondContact O-N 3.28Å
581A36.1Very low40.4Very low76 Ų76129 Ų12963%0.62869%0.689SS**  trans-76.757.5178.400000112.5V579 L583V579-A581 PolarHBondContact O-N 3.36Å; A581-L583 PolarHBondContact O-N 2.86Å; A581-L583 VanDerWaalsContact O-N 3.11Å
582F33.9Very low40.6Very low190 Ų190121.8 Ų121.883%0.83366%0.659SS**THydrogen-bonded Turntrans-74.33.9-172.4-166.4-111.5000114.8P580P580-F582 PolarHBondContact O-N 3.28Å
583L36.7Very low40.8Very low148 Ų148115.5 Ų115.578%0.77563%0.629SS**THydrogen-bonded Turntrans-128.248.1-178.7-65.8176.6000112.4A581A581-L583 PolarHBondContact O-N 2.86Å; A581-L583 VanDerWaalsContact O-N 3.11Å
584Q36.7Very low40.8Very low160 Ų160106.2 Ų106.275%0.74859%0.589SS**  trans-121.25.3170.2-75.3-168.1-17.900114.3E586Q584-E586 VanDerWaalsContact C-N 3.26Å; Q584-E586 PolarHBondContact O-N 2.83Å; Q584-E586 VanDerWaalsContact O-N 3.1Å
585D35.2Very low40.9Very low157 Ų15799.2 Ų99.284%0.8456%0.564SS**  trans-88.546.1-178.2-147.416000113.1A587D585-A587 VanDerWaalsContact C-N 3.26Å
586E37.9Very low41.6Very low103 Ų10392.4 Ų92.448%0.48153%0.533SS..  trans-85.3-0.2166.7-98.1-96.7107.900111.6Q584 S588 K793 N850Q584-E586 VanDerWaalsContact C-N 3.26Å; Q584-E586 PolarHBondContact O-N 2.83Å; Q584-E586 VanDerWaalsContact O-N 3.1Å; E586-S588 VanDerWaalsContact C-N 3.25Å; E586-S588 PolarHBondContact O-N 3.2Å; E586-K793 IonicContact OE2-NZ 2.74Å; E586-K793 PolarHBondContact OE2-NZ 2.96Å; E586-N850 VanDerWaalsContact CD-ND2 3.34Å; E586-N850 PolarHBondContact OE1-ND2 3.49Å; E586-N850 PolarHBondContact OE2-ND2 3.39Å; E586-N850 VanDerWaalsContact OE2-ND2 3.13Å
587A40.2Very low42.1Very low81 Ų8188.3 Ų88.367%0.66951%0.51SS*.  trans-79.268.9-179.500000111.7D585 G589D585-A587 VanDerWaalsContact C-N 3.26Å; A587-G589 PolarHBondContact O-N 2.84Å
588S39.7Very low42.3Very low29 Ų2983.1 Ų83.120%0.20349%0.492CS..  trans-43.4131.3174.8-179.10000111.7E586 S590 N850E586-S588 VanDerWaalsContact C-N 3.25Å; E586-S588 PolarHBondContact O-N 3.2Å; S588-S590 PolarHBondContact O-N 3.37Å; S588-N850 WeakPolarHBondContact CB-O 3.39Å; S588-N850 PolarHBondContact OG-O 2.87Å
589G42.6Very low43Very low50 Ų5079.6 Ų79.652%0.51546%0.462SS..SBendtrans-7448.1-171.500000114.8A587A587-G589 PolarHBondContact O-N 2.84Å
590S49.6Very low43.5Very low12 Ų1275.8 Ų75.88%0.08445%0.449CS..SBendtrans-132.8119.6-170.9-171.10000110.7S588 M592 R784 Q851S588-S590 PolarHBondContact O-N 3.37Å; S590-M592 PolarHBondContact O-N 3.07Å; S590-R784 PolarHBondContact OG-NH2 3.49Å; S590-Q851 PolarHBondContact OG-NE2 3.36Å; S590-Q851 VanDerWaalsContact OG-NE2 3.11Å
591V47.7Very low44.4Very low46 Ų4678.7 Ų78.728%0.27946%0.458SS..SBendtrans60-55.6170.2-169.40000116.2S593 V594 Y595 M902V591-S593 PolarHBondContact O-N 3.06Å; V591-V594 WeakPolarHBondContact O-CB 3.42Å; V591-V594 PolarHBondContact O-N 2.96Å; V591-Y595 HydrophobicContact CG1-CD2 3.77Å; V591-Y595 HydrophobicContact CG1-CE2 3.54Å; V591-Y595 WeakPolarHBondContact O-CD2 3.49Å; V591-M902 HydrophobicContact CG1-CE 4.25Å
592M48.2Very low46Very low50 Ų5077.1 Ų77.125%0.24644%0.439CS..Hα-helixtrans-55.4-27.4-174.1-63.6-160.480.800114.7S590 V594 Y595 S596 F852 I905S590-M592 PolarHBondContact O-N 3.07Å; M592-V594 PolarHBondContact O-N 3.47Å; M592-Y595 CarbonylContact O-C 3.48Å; M592-Y595 PolarHBondContact O-N 3.35Å; M592-S596 PolarHBondContact O-N 2.79Å; M592-S596 PolarHBondContact O-OG 3.3Å; M592-F852 HydrophobicContact CE-CD1 4.24Å; M592-F852 HydrophobicContact SD-CB 4.08Å; M592-F852 HydrophobicContact SD-CD1 4.2Å; M592-F852 HydrophobicContact SD-CG 4.44Å; M592-I905 HydrophobicContact CE-CD1 3.92Å; M592-I905 HydrophobicContact CE-CG1 4.33Å; M592-I905 HydrophobicContact SD-CD1 4.27Å
593S46.8Very low48.2Very low40 Ų4072.4 Ų72.428%0.2842%0.42SS..Hα-helixtrans-69.3-7.817568.50000114.6V591 Y648V591-S593 PolarHBondContact O-N 3.06Å; S593-Y648 PolarHBondContact OG-OH 3.18Å
594V45.4Very low50.5Low7 Ų766.2 Ų66.24%0.04239%0.388CS..Hα-helixtrans-92.7-30.3170.1-174.50000110.5V591 M592 Y648 K734V591-V594 WeakPolarHBondContact O-CB 3.42Å; V591-V594 PolarHBondContact O-N 2.96Å; M592-V594 PolarHBondContact O-N 3.47Å; V594-Y648 HydrophobicContact CG2-CD1 4.07Å; V594-Y648 HydrophobicContact CG2-CD2 4.16Å; V594-Y648 HydrophobicContact CG2-CE1 4.07Å; V594-Y648 HydrophobicContact CG2-CE2 4.17Å; V594-Y648 HydrophobicContact CG2-CG 4.11Å; V594-K734 WeakPolarHBondContact O-CE 3.36Å
595Y51.6Low53Low84 Ų8464.1 Ų64.133%0.32938%0.376SS..Hα-helixtrans-106.511.6-175.5-60-91.8000114.3V591 M592 G597 M902V591-Y595 HydrophobicContact CG1-CD2 3.77Å; V591-Y595 HydrophobicContact CG1-CE2 3.54Å; V591-Y595 WeakPolarHBondContact O-CD2 3.49Å; M592-Y595 CarbonylContact O-C 3.48Å; M592-Y595 PolarHBondContact O-N 3.35Å; Y595-G597 PolarHBondContact O-N 2.82Å; Y595-M902 HydrophobicContact CD2-CE 4.13Å; Y595-M902 HydrophobicContact CG-CE 4.27Å
596S49.3Very low55.8Low32 Ų3257.5 Ų57.522%0.22435%0.345CS..  trans-73.595.5177.3-61.90000110M592 D598 F599M592-S596 PolarHBondContact O-N 2.79Å; M592-S596 PolarHBondContact O-OG 3.3Å; S596-D598 PolarHBondContact O-N 3.31Å; S596-F599 WeakPolarHBondContact O-CE1 3.47Å; S596-F599 WeakPolarHBondContact O-CZ 3.4Å
597G45.1Very low58.6Low34 Ų3454.3 Ų54.335%0.35133%0.334SS..  trans-64.80.1-163.700000118.7Y595 F599Y595-G597 PolarHBondContact O-N 2.82Å; G597-F599 PolarHBondContact O-N 3.35Å
598D48.9Very low61.3Low87 Ų8750.4 Ų50.447%0.46530%0.302SS..  trans-80.747.4-17974-44.2000113.5S596 G600 R702S596-D598 PolarHBondContact O-N 3.31Å; D598-G600 PolarHBondContact O-N 2.71Å; D598-R702 WeakPolarHBondContact OD2-CD 3.03Å; D598-R702 IonicContact OD2-CZ 2.66Å; D598-R702 IonicContact OD2-NE 3.13Å; D598-R702 IonicContact OD2-NH1 2.76Å; D598-R702 PolarHBondContact OD2-NH1 3.33Å
599F53.4Low64Low41 Ų4150 Ų5018%0.1830%0.297CS..  trans-72.957.8171.5-46-59.7000110.9S596 G597 W695 F705 K734S596-F599 WeakPolarHBondContact O-CE1 3.47Å; S596-F599 WeakPolarHBondContact O-CZ 3.4Å; G597-F599 PolarHBondContact O-N 3.35Å; F599-W695 HydrophobicContact CE1-CH2 4.16Å; F599-F705 HydrophobicContact CB-CB 4.21Å; F599-F705 HydrophobicContact CB-CD1 4.34Å; F599-F705 HydrophobicContact CB-CG 4.48Å; F599-F705 HydrophobicContact CD1-CB 3.76Å; F599-F705 HydrophobicContact CD1-CD1 4.43Å; F599-F705 HydrophobicContact CD1-CD2 4.2Å; F599-F705 AromaticContact CD1-CG 3.91Å; F599-F705 HydrophobicContact CD1-CG 3.91Å; F599-F705 HydrophobicContact CG-CB 4.38Å; F599-F705 HydrophobicContact CG-CG 4.43Å; F599-K734 HydrophobicContact CD2-CB 3.96Å; F599-K734 HydrophobicContact CD2-CD 4.24Å; F599-K734 HydrophobicContact CD2-CG 3.98Å; F599-K734 HydrophobicContact CE1-CD 4.1Å; F599-K734 HydrophobicContact CE2-CB 4.13Å; F599-K734 HydrophobicContact CE2-CD 3.58Å; F599-K734 HydrophobicContact CE2-CG 3.64Å; F599-K734 HydrophobicContact CG-CB 4.36Å; F599-K734 HydrophobicContact CZ-CD 3.52Å; F599-K734 HydrophobicContact CZ-CG 4.12Å
600G50Low66.5Low50 Ų5047.6 Ų47.652%0.51527%0.273SS..  trans-53.5144.9-164.900000114.5D598 L602D598-G600 PolarHBondContact O-N 2.71Å; G600-L602 PolarHBondContact O-N 2.94Å
601N56.5Low68.6Low175 Ų17547.1 Ų47.194%0.93627%0.269SS*.SBendtrans-38.744.6-158.4-54.76.5000120.1
602L71Confident70.8Confident44 Ų4445 Ų4523%0.2326%0.256CS..  trans-84.6135.4168-126.979000109.6G600 V604 A632 A634 L706G600-L602 PolarHBondContact O-N 2.94Å; L602-V604 PolarHBondContact O-N 2.9Å; L602-A632 HydrophobicContact CD2-CB 3.91Å; L602-A634 HydrophobicContact CD2-CB 4.19Å; L602-L706 HydrophobicContact CD2-CD2 3.67Å
603E79.5Confident72.8Confident91 Ų9143.8 Ų43.843%0.42525%0.251SS..  trans-75.6108.2168.3175.3148.4-95.800110.2K605 A632 R733E603-K605 HydrophobicContact CG-CD 4.24Å; E603-K605 HydrophobicContact CG-CG 4.19Å; E603-K605 PolarHBondContact O-N 3.46Å; E603-K605 WeakPolarHBondContact OE2-CE 3.38Å; E603-K605 IonicContact OE2-NZ 3.63Å; E603-K605 PolarHBondContact OE2-NZ 3.48Å; E603-A632 WeakPolarHBondContact O-CB 3.35Å; E603-R733 IonicContact OE1-CZ 2.89Å; E603-R733 IonicContact OE1-NH1 3.83Å; E603-R733 PolarHBondContact OE1-NH1 2.8Å; E603-R733 IonicContact OE1-NH2 3.75Å; E603-R733 PolarHBondContact OE1-NH2 3.06Å
604V85.6Confident74.9Confident18 Ų1842.4 Ų42.411%0.10924%0.24CC..  trans-59.3125.6172.9168.20000110.2L602 F705 L706 L731 R733L602-V604 PolarHBondContact O-N 2.9Å; V604-F705 HydrophobicContact CG2-CD1 4.16Å; V604-F705 HydrophobicContact CG2-CE1 4.06Å; V604-L706 WeakPolarHBondContact CG1-O 3.24Å; V604-L731 HydrophobicContact CG1-CB 3.89Å; V604-R733 HydrophobicContact CB-CG 3.8Å; V604-R733 HydrophobicContact CG2-CG 4.01Å
605K89Confident77Confident115 Ų11543.7 Ų43.750%0.525%0.248SC..  trans-143.8156179.2-82.6172.6178154.80109.6E603 D630 L631 A632E603-K605 HydrophobicContact CG-CD 4.24Å; E603-K605 HydrophobicContact CG-CG 4.19Å; E603-K605 PolarHBondContact O-N 3.46Å; E603-K605 WeakPolarHBondContact OE2-CE 3.38Å; E603-K605 IonicContact OE2-NZ 3.63Å; E603-K605 PolarHBondContact OE2-NZ 3.48Å; K605-D630 CarbonylContact C-O 3.49Å; K605-L631 WeakPolarHBondContact O-CA 3.3Å; K605-A632 PolarHBondContact O-N 3.39Å
606G93.7Very high78.8Confident18 Ų1844.2 Ų44.219%0.18625%0.253CS..  trans99.8-178.6175.500000114.4K629 D630 L731G606-K629 CarbonylContact C-O 3.51Å; G606-K629 WeakPolarHBondContact CA-O 3.22Å; G606-D630 WeakPolarHBondContact CA-O 3.34Å; G606-D630 PolarHBondContact N-O 2.95Å; G606-L731 WeakPolarHBondContact O-CB 3.42Å; G606-L731 PolarHBondContact O-N 2.87Å
607S96.6Very high80.8Confident36 Ų3648 Ų4825%0.25228%0.279SS..EExtended strand (participates in β ladder)trans-136.6155.8-176.7-60.40000110.7C628 K629 Y729S607-C628 CarbonylContact O-C 3.53Å; S607-C628 VanDerWaalsContact O-CA 3.23Å; S607-C628 WeakPolarHBondContact O-CA 3.3Å; S607-C628 WeakPolarHBondContact O-CB 3.44Å; S607-K629 PolarHBondContact N-O 2.92Å; S607-K629 PolarHBondContact O-N 2.88Å; S607-Y729 CarbonylContact C-O 3.34Å; S607-Y729 VanDerWaalsContact CA-O 3.24Å; S607-Y729 WeakPolarHBondContact CA-O 3.43Å; S607-Y729 WeakPolarHBondContact CB-O 3.47Å
608V97.1Very high83Confident0 Ų050.5 Ų50.50%028%0.284CS..EExtended strand (participates in β ladder)trans-118.3138.7174.259.40000110.6F610 L692 V709 Y729 L731V608-F610 HydrophobicContact CG1-CD1 4.07Å; V608-F610 HydrophobicContact CG1-CE1 4.06Å; V608-F610 HydrophobicContact CG2-CD1 4.23Å; V608-L692 HydrophobicContact CG1-CD2 3.95Å; V608-L692 HydrophobicContact CG2-CD2 4.11Å; V608-V709 HydrophobicContact CG1-CG2 3.64Å; V608-Y729 PolarHBondContact N-O 3.44Å; V608-Y729 PolarHBondContact O-N 2.91Å; V608-L731 HydrophobicContact CB-CD2 4.16Å; V608-L731 HydrophobicContact CG1-CD2 3.71Å
609Q96.7Very high85Confident19 Ų1951.4 Ų51.49%0.08928%0.284CS..EExtended strand (participates in β ladder)trans-106.8120176.6-159.4-177.221.700109.8A626 Q627 L726 K727 W728Q609-A626 HydrophobicContact CB-CB 4.46Å; Q609-A626 PolarHBondContact O-N 3.13Å; Q609-Q627 HydrophobicContact CB-CG 3.96Å; Q609-Q627 PolarHBondContact N-O 2.84Å; Q609-Q627 PolarHBondContact O-N 2.75Å; Q609-L726 HydrophobicContact CG-CB 3.9Å; Q609-L726 HydrophobicContact CG-CD2 4.23Å; Q609-L726 HydrophobicContact CG-CG 4.33Å; Q609-K727 WeakPolarHBondContact CA-O 3.16Å; Q609-W728 HydrophobicContact CB-CD2 3.72Å; Q609-W728 HydrophobicContact CB-CE3 3.71Å; Q609-W728 HydrophobicContact CB-CG 4.42Å; Q609-W728 HydrophobicContact CB-CH2 3.83Å; Q609-W728 HydrophobicContact CB-CZ2 3.83Å; Q609-W728 HydrophobicContact CB-CZ3 3.78Å; Q609-W728 HydrophobicContact CG-CD2 3.88Å; Q609-W728 HydrophobicContact CG-CE3 4.38Å; Q609-W728 HydrophobicContact CG-CG 4.15Å; Q609-W728 HydrophobicContact CG-CZ2 4.14Å
610F95.6Very high86.8Confident1 Ų150 Ų500%0.00428%0.278CS..EExtended strand (participates in β ladder)trans-148.9168.1176.167.5-86.6000112V608 L612 V623 F624 L690 L692 V709 L711 L726 K727 Y729V608-F610 HydrophobicContact CG1-CD1 4.07Å; V608-F610 HydrophobicContact CG1-CE1 4.06Å; V608-F610 HydrophobicContact CG2-CD1 4.23Å; F610-L612 HydrophobicContact CD2-CD2 4.04Å; F610-L612 HydrophobicContact CD2-CG 4.36Å; F610-L612 HydrophobicContact CE2-CD2 4.03Å; F610-L612 HydrophobicContact CE2-CG 4.19Å; F610-V623 HydrophobicContact CD2-CG1 4.33Å; F610-F624 CarbonylContact C-O 3.47Å; F610-F624 WeakPolarHBondContact CA-O 3.37Å; F610-F624 WeakPolarHBondContact CB-O 3.24Å; F610-L690 HydrophobicContact CE2-CD2 4.3Å; F610-L692 HydrophobicContact CD1-CD1 3.78Å; F610-L692 HydrophobicContact CD2-CD1 4.17Å; F610-L692 HydrophobicContact CE1-CD1 3.85Å; F610-L692 HydrophobicContact CE2-CD1 4.24Å; F610-L692 HydrophobicContact CG-CD1 3.94Å; F610-L692 HydrophobicContact CZ-CD1 4.07Å; F610-V709 HydrophobicContact CE1-CG1 4.34Å; F610-V709 HydrophobicContact CZ-CG1 4.32Å; F610-L711 HydrophobicContact CE2-CD1 3.62Å; F610-L711 HydrophobicContact CZ-CD1 3.54Å; F610-L711 HydrophobicContact CZ-CG 4.32Å; F610-L726 WeakPolarHBondContact O-CA 3.37Å; F610-K727 PolarHBondContact N-O 2.96Å; F610-K727 VanDerWaalsContact N-O 3.15Å; F610-K727 PolarHBondContact O-N 3.01Å; F610-Y729 AromaticContact CD1-CD2 3.62Å; F610-Y729 HydrophobicContact CD1-CD2 3.62Å; F610-Y729 HydrophobicContact CD1-CE2 4.05Å; F610-Y729 HydrophobicContact CD2-CE2 4.47Å; F610-Y729 AromaticContact CE1-CD2 3.19Å; F610-Y729 HydrophobicContact CE1-CD2 3.19Å; F610-Y729 AromaticContact CE1-CE2 3.69Å; F610-Y729 HydrophobicContact CE1-CE2 3.69Å; F610-Y729 AromaticContact CE1-CG 3.75Å; F610-Y729 HydrophobicContact CE1-CG 3.75Å; F610-Y729 HydrophobicContact CE2-CD2 4.46Å; F610-Y729 HydrophobicContact CE2-CE2 4.13Å; F610-Y729 HydrophobicContact CG-CD2 4.43Å; F610-Y729 HydrophobicContact CG-CE2 4.44Å; F610-Y729 AromaticContact CZ-CD2 3.69Å; F610-Y729 HydrophobicContact CZ-CD2 3.69Å; F610-Y729 AromaticContact CZ-CE2 3.74Å; F610-Y729 HydrophobicContact CZ-CE2 3.74Å; F610-Y729 HydrophobicContact CZ-CG 4.2Å
611A93.4Very high88.8Confident2 Ų247.6 Ų47.62%0.01725%0.254CS..EExtended strand (participates in β ladder)trans-133.9152.5172.100000110.4F162 F624 L726F162-A611 HydrophobicContact CD2-CB 3.9Å; F162-A611 HydrophobicContact CE2-CB 3.9Å; A611-F624 PolarHBondContact N-O 2.83Å; A611-F624 PolarHBondContact O-N 3.27Å; A611-L726 HydrophobicContact CB-CD1 4.04Å
612L92.9Very high90.6Very high1 Ų140 Ų401%0.00521%0.212CC..EExtended strand (participates in β ladder)trans-115.7132.7174.6-56.6-177.7000109.4F610 V623 L690 L711 L713 W716F610-L612 HydrophobicContact CD2-CD2 4.04Å; F610-L612 HydrophobicContact CD2-CG 4.36Å; F610-L612 HydrophobicContact CE2-CD2 4.03Å; F610-L612 HydrophobicContact CE2-CG 4.19Å; L612-V623 HydrophobicContact CD2-CB 4.11Å; L612-V623 HydrophobicContact CD2-CG1 3.81Å; L612-V623 HydrophobicContact CD2-CG2 3.81Å; L612-L690 HydrophobicContact CD1-CD2 3.98Å; L612-L690 HydrophobicContact CD2-CD2 3.51Å; L612-L690 HydrophobicContact CG-CD2 4.38Å; L612-L711 HydrophobicContact CD1-CD1 4.01Å; L612-L713 HydrophobicContact CD1-CD2 4.06Å; L612-W716 HydrophobicContact CB-CZ2 3.92Å; L612-W716 HydrophobicContact CD1-CD2 4.16Å; L612-W716 HydrophobicContact CD1-CE3 4.4Å; L612-W716 HydrophobicContact CD1-CH2 4.15Å; L612-W716 HydrophobicContact CD1-CZ2 3.88Å; L612-W716 HydrophobicContact CD1-CZ3 4.4Å; L612-W716 HydrophobicContact CG-CH2 4.47Å; L612-W716 HydrophobicContact CG-CZ2 4.08Å
613D90.3Very high91.7Very high25 Ų2538 Ų3813%0.13420%0.201CC..EExtended strand (participates in β ladder)trans-140155.1164.7-167.124000109.9F162 H622 K724F162-D613 HydrophobicContact CB-CB 4.41Å; F162-D613 HydrophobicContact CD1-CB 3.57Å; F162-D613 HydrophobicContact CD2-CB 3.88Å; F162-D613 HydrophobicContact CE1-CB 3.67Å; F162-D613 HydrophobicContact CE2-CB 3.95Å; F162-D613 HydrophobicContact CG-CB 3.69Å; F162-D613 HydrophobicContact CZ-CB 3.86Å; D613-H622 PolarHBondContact N-O 2.87Å; D613-H622 VanDerWaalsContact N-O 3.16Å; D613-H622 PolarHBondContact O-N 2.95Å; D613-K724 WeakPolarHBondContact OD1-CD 3.32Å; D613-K724 WeakPolarHBondContact OD1-CE 3.12Å; D613-K724 IonicContact OD1-NZ 3.23Å; D613-K724 PolarHBondContact OD1-NZ 3.32Å
614Y91.2Very high92.5Very high11 Ų1134 Ų344%0.04318%0.183CC..EExtended strand (participates in β ladder)trans-121.5114-179.9175.6-104.5000110.4E616 E620 L621 I680 R682 L685Y614-E616 HydrophobicContact CE1-CB 4.44Å; Y614-E616 VanDerWaalsContact CE1-CD 3.47Å; Y614-E616 VanDerWaalsContact CE1-OE1 3.25Å; Y614-E616 WeakPolarHBondContact CE1-OE1 3.25Å; Y614-E616 VanDerWaalsContact CE1-OE2 3.31Å; Y614-E616 WeakPolarHBondContact CE1-OE2 3.29Å; Y614-E616 PolarHBondContact O-N 2.68Å; Y614-E616 PolarHBondContact OH-OE1 3.19Å; Y614-E620 VanDerWaalsContact CD2-C 3.42Å; Y614-E620 VanDerWaalsContact CD2-O 3.25Å; Y614-E620 WeakPolarHBondContact CD2-O 3.25Å; Y614-L621 HydrophobicContact CD2-CB 4.33Å; Y614-I680 VanDerWaalsContact CE2-O 3.3Å; Y614-I680 WeakPolarHBondContact CE2-O 3.41Å; Y614-R682 HydrophobicContact CD1-CB 4.4Å; Y614-R682 HydrophobicContact CD1-CG 4.45Å; Y614-R682 HydrophobicContact CE1-CB 3.64Å; Y614-R682 HydrophobicContact CE1-CG 4.15Å; Y614-R682 PolarHBondContact OH-N 2.78Å; Y614-R682 VanDerWaalsContact OH-N 3.09Å; Y614-L685 HydrophobicContact CD1-CD1 4.46Å; Y614-L685 HydrophobicContact CD2-CD1 3.4Å; Y614-L685 HydrophobicContact CE2-CD1 3.8Å; Y614-L685 HydrophobicContact CG-CD1 3.79Å
615V90.4Very high93Very high34 Ų3433.1 Ų33.121%0.20618%0.178CC..EExtended strand (participates in β ladder)trans-90.689.7-173.3-172.90000108.9S617 L618 K619 E620V615-S617 VanDerWaalsContact C-N 3.28Å; V615-S617 PolarHBondContact O-N 3.38Å; V615-L618 HydrophobicContact CB-CB 4.42Å; V615-L618 HydrophobicContact CB-CD1 4.49Å; V615-L618 HydrophobicContact CG1-CB 4.09Å; V615-L618 HydrophobicContact CG1-CD1 3.85Å; V615-L618 HydrophobicContact CG1-CG 3.8Å; V615-L618 PolarHBondContact O-N 3.08Å; V615-K619 PolarHBondContact O-N 3.11Å; V615-K619 VanDerWaalsContact O-N 3.1Å; V615-E620 PolarHBondContact N-O 3.1Å; V615-E620 PolarHBondContact O-N 2.71Å
616E89.2Confident93.3Very high94 Ų9427.7 Ų27.744%0.43915%0.154SC..G310 helixtrans-50.8-44.8-175.7-16069.7-108.200112.8Y614 L618 K619 R682Y614-E616 HydrophobicContact CE1-CB 4.44Å; Y614-E616 VanDerWaalsContact CE1-CD 3.47Å; Y614-E616 VanDerWaalsContact CE1-OE1 3.25Å; Y614-E616 WeakPolarHBondContact CE1-OE1 3.25Å; Y614-E616 VanDerWaalsContact CE1-OE2 3.31Å; Y614-E616 WeakPolarHBondContact CE1-OE2 3.29Å; Y614-E616 PolarHBondContact O-N 2.68Å; Y614-E616 PolarHBondContact OH-OE1 3.19Å; E616-L618 PolarHBondContact O-N 2.87Å; E616-L618 VanDerWaalsContact O-N 3.13Å; E616-K619 PolarHBondContact O-N 3.08Å; E616-K619 VanDerWaalsContact O-N 3.1Å; E616-R682 IonicContact OE2-CZ 2.81Å; E616-R682 VanDerWaalsContact OE2-CZ 3.23Å; E616-R682 IonicContact OE2-NE 2.7Å; E616-R682 PolarHBondContact OE2-NE 3.19Å; E616-R682 IonicContact OE2-NH2 2.78Å; E616-R682 PolarHBondContact OE2-NH2 3.17Å
617S91.1Very high93.5Very high111 Ų11128.5 Ų28.578%0.77615%0.153SC*.G310 helixtrans-64-17.2-179.855.90000114.7V615V615-S617 VanDerWaalsContact C-N 3.28Å; V615-S617 PolarHBondContact O-N 3.38Å
618L90.8Very high93.6Very high87 Ų8726.8 Ų26.846%0.45514%0.141SC..G310 helixtrans-109.6-7.6177.1-60.1-178.4000113V615 E616 E620V615-L618 HydrophobicContact CB-CB 4.42Å; V615-L618 HydrophobicContact CB-CD1 4.49Å; V615-L618 HydrophobicContact CG1-CB 4.09Å; V615-L618 HydrophobicContact CG1-CD1 3.85Å; V615-L618 HydrophobicContact CG1-CG 3.8Å; V615-L618 PolarHBondContact O-N 3.08Å; E616-L618 PolarHBondContact O-N 2.87Å; E616-L618 VanDerWaalsContact O-N 3.13Å; L618-E620 VanDerWaalsContact C-N 3.31Å; L618-E620 HydrophobicContact CB-CB 4.17Å; L618-E620 HydrophobicContact CB-CG 4.19Å; L618-E620 PolarHBondContact O-N 3.38Å
619K90.7Very high93.5Very high106 Ų10631.5 Ų31.546%0.46116%0.162SC..THydrogen-bonded Turntrans48.951.9-166.4-64.3-179.4167.5-168.70111.6V615 E616 I680 E681V615-K619 PolarHBondContact O-N 3.11Å; V615-K619 VanDerWaalsContact O-N 3.1Å; E616-K619 PolarHBondContact O-N 3.08Å; E616-K619 VanDerWaalsContact O-N 3.1Å; K619-I680 CarbonylContact C-O 3.52Å; K619-I680 PolarHBondContact O-N 3.06Å; K619-E681 HydrophobicContact CD-CG 4.18Å; K619-E681 WeakPolarHBondContact CD-OE1 3.4Å; K619-E681 WeakPolarHBondContact CE-OE1 3.26Å; K619-E681 IonicContact NZ-OE1 3.23Å; K619-E681 PolarHBondContact NZ-OE1 2.84Å
620E91.9Very high93.4Very high12 Ų1234.5 Ų34.56%0.05618%0.178CC..EExtended strand (participates in β ladder)trans-134.2131.2-175.7-78.5-178.517500114.5Y614 V615 L618 H622 R677 Y678 K679Y614-E620 VanDerWaalsContact CD2-C 3.42Å; Y614-E620 VanDerWaalsContact CD2-O 3.25Å; Y614-E620 WeakPolarHBondContact CD2-O 3.25Å; V615-E620 PolarHBondContact N-O 3.1Å; V615-E620 PolarHBondContact O-N 2.71Å; L618-E620 VanDerWaalsContact C-N 3.31Å; L618-E620 HydrophobicContact CB-CB 4.17Å; L618-E620 HydrophobicContact CB-CG 4.19Å; L618-E620 PolarHBondContact O-N 3.38Å; E620-H622 PolarHBondContact O-CD2 3.16Å; E620-H622 IonicContact OE2-CD2 2.89Å; E620-H622 IonicContact OE2-CE1 3.57Å; E620-H622 IonicContact OE2-NE2 3.72Å; E620-H622 PolarHBondContact OE2-NE2 2.84Å; E620-R677 IonicContact OE1-NE 2.72Å; E620-R677 IonicContact OE1-NH2 3.81Å; E620-R677 PolarHBondContact OE1-NH2 3.02Å; E620-R677 IonicContact OE2-CZ 2.63Å; E620-R677 IonicContact OE2-NE 2.76Å; E620-R677 PolarHBondContact OE2-NE 2.92Å; E620-R677 IonicContact OE2-NH2 2.71Å; E620-R677 PolarHBondContact OE2-NH2 3.33Å; E620-Y678 CarbonylContact C-O 3.17Å; E620-Y678 WeakPolarHBondContact CA-O 3.34Å; E620-K679 HydrophobicContact CG-CB 4.44Å; E620-K679 HydrophobicContact CG-CG 3.67Å; E620-K679 WeakPolarHBondContact OE1-CE 3.21Å; E620-K679 WeakPolarHBondContact OE1-CG 3.39Å
621L91.7Very high93.4Very high0 Ų034.6 Ų34.60%018%0.179CC..EExtended strand (participates in β ladder)trans-81.1128.2162.6176.171.4000109.7Y614 V623 L649 Y678 I680 L685 L713 W718Y614-L621 HydrophobicContact CD2-CB 4.33Å; L621-V623 HydrophobicContact CD2-CG2 4.34Å; L621-V623 HydrophobicContact CG-CG2 4.36Å; L621-L649 HydrophobicContact CD2-CD1 4.35Å; L621-L649 HydrophobicContact CD2-CD2 3.89Å; L621-Y678 PolarHBondContact N-O 2.76Å; L621-Y678 PolarHBondContact O-N 2.63Å; L621-I680 HydrophobicContact CB-CG2 3.98Å; L621-L685 HydrophobicContact CB-CD2 4.15Å; L621-L685 HydrophobicContact CD2-CD2 3.89Å; L621-L685 HydrophobicContact CG-CD2 4.41Å; L621-L713 HydrophobicContact CD2-CD1 4.16Å; L621-W718 HydrophobicContact CD1-CH2 3.54Å; L621-W718 HydrophobicContact CD1-CZ3 3.59Å
622H93.5Very high93.3Very high16 Ų1635 Ų357%0.07418%0.182CC..EExtended strand (participates in β ladder)trans-112.9112.9179.9-75.8-137.2000109.2F162 D613 E620 I675 R677F162-H622 HydrophobicContact CE1-CB 4.01Å; F162-H622 HydrophobicContact CZ-CB 3.88Å; D613-H622 PolarHBondContact N-O 2.87Å; D613-H622 VanDerWaalsContact N-O 3.16Å; D613-H622 PolarHBondContact O-N 2.95Å; E620-H622 PolarHBondContact O-CD2 3.16Å; E620-H622 IonicContact OE2-CD2 2.89Å; E620-H622 IonicContact OE2-CE1 3.57Å; E620-H622 IonicContact OE2-NE2 3.72Å; E620-H622 PolarHBondContact OE2-NE2 2.84Å; H622-I675 HydrophobicContact CB-CG2 3.75Å; H622-R677 PolarHBondContact CE1-NE 2.86Å; H622-R677 PolarHBondContact NE2-NE 3.04Å
623V94.5Very high93.2Very high0 Ų035.6 Ų35.60%019%0.188CC..EExtended strand (participates in β ladder)trans-99.3102.6175.8-173.60000108.4F610 L612 L621 V625 T647 I675 L676 Y678 L690 L692F610-V623 HydrophobicContact CD2-CG1 4.33Å; L612-V623 HydrophobicContact CD2-CB 4.11Å; L612-V623 HydrophobicContact CD2-CG1 3.81Å; L612-V623 HydrophobicContact CD2-CG2 3.81Å; L621-V623 HydrophobicContact CD2-CG2 4.34Å; L621-V623 HydrophobicContact CG-CG2 4.36Å; V623-V625 HydrophobicContact CG1-CG2 4.24Å; V623-V625 PolarHBondContact O-N 2.84Å; V623-T647 HydrophobicContact CG1-CG2 4.32Å; V623-I675 WeakPolarHBondContact O-CA 3.38Å; V623-L676 HydrophobicContact CB-CB 4.32Å; V623-L676 PolarHBondContact N-O 3.31Å; V623-L676 PolarHBondContact O-N 3.08Å; V623-Y678 HydrophobicContact CG2-CD2 4.33Å; V623-Y678 HydrophobicContact CG2-CE2 4.17Å; V623-L690 HydrophobicContact CG1-CD2 4.34Å; V623-L690 HydrophobicContact CG2-CD1 4.2Å; V623-L690 HydrophobicContact CG2-CD2 4.15Å; V623-L692 HydrophobicContact CG1-CD1 4.34Å
624F95.9Very high93Very high7 Ų735.5 Ų35.53%0.03119%0.19CC..EExtended strand (participates in β ladder)trans-86.8103.8177.8177.6-120000110.6P161 F162 F610 A611 A626 N673 I675 L726P161-F624 HydrophobicContact CG-CB 4.41Å; P161-F624 HydrophobicContact CG-CD1 4.21Å; P161-F624 HydrophobicContact CG-CD2 4.02Å; P161-F624 HydrophobicContact CG-CE2 4.31Å; P161-F624 HydrophobicContact CG-CG 3.95Å; F162-F624 HydrophobicContact CE2-CB 3.58Å; F162-F624 HydrophobicContact CZ-CB 3.82Å; F610-F624 CarbonylContact C-O 3.47Å; F610-F624 WeakPolarHBondContact CA-O 3.37Å; F610-F624 WeakPolarHBondContact CB-O 3.24Å; A611-F624 PolarHBondContact N-O 2.83Å; A611-F624 PolarHBondContact O-N 3.27Å; F624-A626 HydrophobicContact CD1-CB 4.46Å; F624-A626 HydrophobicContact CE1-CB 3.94Å; F624-A626 HydrophobicContact CZ-CB 4.37Å; F624-N673 VanDerWaalsContact CE2-C 3.5Å; F624-N673 HydrophobicContact CE2-CB 4.15Å; F624-N673 HydrophobicContact CZ-CB 4.18Å; F624-I675 HydrophobicContact CB-CG1 4.38Å; F624-I675 HydrophobicContact CD2-CG1 3.68Å; F624-I675 HydrophobicContact CE2-CG1 4.49Å; F624-I675 HydrophobicContact CG-CG1 4.45Å; F624-L726 HydrophobicContact CD1-CD1 3.88Å; F624-L726 HydrophobicContact CD1-CG 4.34Å; F624-L726 HydrophobicContact CE1-CD1 3.95Å; F624-L726 HydrophobicContact CE1-CD2 4.15Å; F624-L726 HydrophobicContact CE1-CG 4.33Å
625V96.7Very high92.6Very high0 Ų037.2 Ų37.20%020%0.2CC..EExtended strand (participates in β ladder)trans-88.6107.6176.6-175.60000108.5V623 V645 T661 Y672 N673 E674 L676 L692V623-V625 HydrophobicContact CG1-CG2 4.24Å; V623-V625 PolarHBondContact O-N 2.84Å; V625-V645 HydrophobicContact CG1-CB 4.21Å; V625-V645 HydrophobicContact CG1-CG1 4.39Å; V625-V645 HydrophobicContact CG1-CG2 3.86Å; V625-V645 HydrophobicContact CG2-CG1 4.4Å; V625-T661 HydrophobicContact CB-CG2 4.07Å; V625-T661 HydrophobicContact CG1-CG2 4.07Å; V625-T661 HydrophobicContact CG2-CG2 4.33Å; V625-Y672 HydrophobicContact CG1-CD2 3.81Å; V625-Y672 HydrophobicContact CG1-CE2 4.35Å; V625-Y672 HydrophobicContact CG1-CG 4.4Å; V625-N673 WeakPolarHBondContact O-CA 3.38Å; V625-N673 PolarHBondContact O-N 3.09Å; V625-N673 VanDerWaalsContact O-N 3.12Å; V625-E674 PolarHBondContact N-O 2.84Å; V625-E674 PolarHBondContact O-N 2.95Å; V625-L676 HydrophobicContact CG2-CD1 4.08Å; V625-L676 HydrophobicContact CG2-CG 4.39Å; V625-L692 HydrophobicContact CG2-CD1 4.36Å
626A96.5Very high92.1Very high1 Ų140.3 Ų40.31%0.00822%0.218CC..EExtended strand (participates in β ladder)trans-84.3-64-17600000111.4Q609 F624 Y672 N673 L726Q609-A626 HydrophobicContact CB-CB 4.46Å; Q609-A626 PolarHBondContact O-N 3.13Å; F624-A626 HydrophobicContact CD1-CB 4.46Å; F624-A626 HydrophobicContact CE1-CB 3.94Å; F624-A626 HydrophobicContact CZ-CB 4.37Å; A626-Y672 PolarHBondContact O-N 3.11Å; A626-N673 PolarHBondContact O-N 3.27Å; A626-L726 HydrophobicContact CB-CD2 3.49Å; A626-L726 VanDerWaalsContact CB-CD2 3.49Å; A626-L726 HydrophobicContact CB-CG 4.22Å
627Q97.2Very high91.7Very high35 Ų3545.7 Ų45.716%0.16424%0.241CC..EExtended strand (participates in β ladder)trans-159.8162.6-172.552.1-17789.400111.9Q157 Q609 P670 V671 W728Q157-Q627 VanDerWaalsContact NE2-OE1 3.09Å; Q609-Q627 HydrophobicContact CB-CG 3.96Å; Q609-Q627 PolarHBondContact N-O 2.84Å; Q609-Q627 PolarHBondContact O-N 2.75Å; Q627-P670 CarbonylContact C-O 3.49Å; Q627-P670 WeakPolarHBondContact CA-O 3.38Å; Q627-P670 VanDerWaalsContact CB-O 3.31Å; Q627-P670 WeakPolarHBondContact CB-O 3.01Å; Q627-V671 HydrophobicContact CB-CB 4.43Å; Q627-V671 HydrophobicContact CB-CG2 4.05Å; Q627-W728 HydrophobicContact CG-CH2 3.88Å; Q627-W728 HydrophobicContact CG-CZ2 4.18Å
628C97.4Very high91.4Very high1 Ų147.3 Ų47.31%0.00723%0.233CC..EExtended strand (participates in β ladder)trans-115.8160.4162.3-51.70000110.3S607 L631 N669 P670S607-C628 CarbonylContact O-C 3.53Å; S607-C628 VanDerWaalsContact O-CA 3.23Å; S607-C628 WeakPolarHBondContact O-CA 3.3Å; S607-C628 WeakPolarHBondContact O-CB 3.44Å; C628-L631 HydrophobicContact CB-CD1 3.82Å; C628-L631 HydrophobicContact CB-CD2 3.77Å; C628-L631 HydrophobicContact CB-CG 3.8Å; C628-N669 CarbonylContact O-C 3.57Å; C628-N669 WeakPolarHBondContact O-CA 3.43Å; C628-P670 HydrophobicContact CB-CG 3.72Å; C628-P670 PolarHBondContact N-O 3Å
629K95.9Very high91.2Very high98 Ų9847.9 Ų47.943%0.42623%0.234SC..EExtended strand (participates in β ladder)trans-131.8145.2176.7-162.8-169.6177.1-77.20110.7G606 S607 L631 N669 W728G606-K629 CarbonylContact C-O 3.51Å; G606-K629 WeakPolarHBondContact CA-O 3.22Å; S607-K629 PolarHBondContact N-O 2.92Å; S607-K629 PolarHBondContact O-N 2.88Å; K629-L631 VanDerWaalsContact C-N 3.27Å; K629-L631 PolarHBondContact O-N 2.92Å; K629-N669 VanDerWaalsContact CA-OD1 3.24Å; K629-N669 WeakPolarHBondContact CA-OD1 3.14Å; K629-N669 WeakPolarHBondContact CG-OD1 3.36Å; K629-W728 HydrophobicContact CB-CH2 3.7Å; K629-W728 HydrophobicContact CB-CZ3 3.7Å
630D94.6Very high91.2Very high82 Ų8248.7 Ų48.744%0.43923%0.234SC..SBendtrans52.236.4172.6-45-41.8000114.9K605 G606 L668 N669K605-D630 CarbonylContact C-O 3.49Å; G606-D630 WeakPolarHBondContact CA-O 3.34Å; G606-D630 PolarHBondContact N-O 2.95Å; D630-L668 PolarHBondContact N-O 3.11Å; D630-N669 PolarHBondContact N-OD1 2.95Å
631L95.2Very high91.2Very high4 Ų448.2 Ų48.22%0.02123%0.232CC..  trans-60.5149.9179.8-65.7-178000112.5K605 C628 K629 P643 L668 P670 V694 L706 L731K605-L631 WeakPolarHBondContact O-CA 3.3Å; C628-L631 HydrophobicContact CB-CD1 3.82Å; C628-L631 HydrophobicContact CB-CD2 3.77Å; C628-L631 HydrophobicContact CB-CG 3.8Å; K629-L631 VanDerWaalsContact C-N 3.27Å; K629-L631 PolarHBondContact O-N 2.92Å; L631-P643 HydrophobicContact CD1-CB 3.58Å; L631-P643 HydrophobicContact CD1-CG 3.93Å; L631-L668 HydrophobicContact CB-CB 4.43Å; L631-L668 WeakPolarHBondContact CB-O 3.47Å; L631-L668 WeakPolarHBondContact CG-O 3.5Å; L631-L668 PolarHBondContact N-O 3.38Å; L631-P670 HydrophobicContact CD1-CG 3.75Å; L631-V694 HydrophobicContact CD1-CG1 3.97Å; L631-V694 HydrophobicContact CD2-CG1 4.15Å; L631-L706 HydrophobicContact CD1-CD1 4.41Å; L631-L731 HydrophobicContact CD2-CD1 3.31Å
632A91.7Very high91.4Very high9 Ų949.5 Ų49.57%0.07424%0.239CC..  trans-58.3141171.100000112.7L602 E603 K605 S641 L706L602-A632 HydrophobicContact CD2-CB 3.91Å; E603-A632 WeakPolarHBondContact O-CB 3.35Å; K605-A632 PolarHBondContact O-N 3.39Å; A632-S641 PolarHBondContact O-OG 2.88Å; A632-L706 HydrophobicContact CB-CD2 4.22Å
633A91.1Very high91.5Very high15 Ų1548.7 Ų48.712%0.12424%0.235CC..  trans-90109.3179.300000111.4S641 L668A633-S641 WeakPolarHBondContact CA-OG 3.18Å; A633-L668 HydrophobicContact CB-CD1 4.23Å; A633-L668 HydrophobicContact CB-CD2 3.95Å
634A85.5Confident91.6Very high22 Ų2249.5 Ų49.518%0.18224%0.238CC..SBendtrans-74.8-36.2179.200000112.5L602 V636 R640 S641 H696L602-A634 HydrophobicContact CD2-CB 4.19Å; A634-V636 PolarHBondContact O-N 2.94Å; A634-R640 PolarHBondContact N-O 2.98Å; A634-S641 PolarHBondContact N-OG 3.29Å; A634-H696 HydrophobicContact CB-CB 3.88Å; A634-H696 WeakPolarHBondContact CB-CD2 3.23Å
635D83.6Confident91.6Very high48 Ų4849.2 Ų49.226%0.25724%0.237SC..BIsolated β-bridgetrans-88.288.5165-171.2-23.1000109.2K637 K638 Q639 R640D635-K637 PolarHBondContact O-N 3.24Å; D635-K637 WeakPolarHBondContact OD1-CB 3.35Å; D635-K637 PolarHBondContact OD1-N 2.93Å; D635-K637 VanDerWaalsContact OD1-N 3.07Å; D635-K638 HydrophobicContact CB-CB 4.33Å; D635-K638 CarbonylContact O-C 3.5Å; D635-K638 PolarHBondContact O-N 3.48Å; D635-K638 VanDerWaalsContact O-N 3.13Å; D635-K638 PolarHBondContact OD1-N 2.96Å; D635-K638 WeakPolarHBondContact OD2-CD 3.27Å; D635-K638 WeakPolarHBondContact OD2-CG 3.35Å; D635-K638 IonicContact OD2-NZ 3.61Å; D635-K638 PolarHBondContact OD2-NZ 3.44Å; D635-Q639 WeakPolarHBondContact O-CA 3.48Å; D635-Q639 PolarHBondContact O-N 3.13Å; D635-R640 PolarHBondContact N-O 3.27Å; D635-R640 PolarHBondContact O-N 2.65Å
636V79.5Confident91.5Very high98 Ų9850.7 Ų50.759%0.59424%0.243SC*.THydrogen-bonded Turntrans-57.3-32.3178.1-1770000112A634 Q639A634-V636 PolarHBondContact O-N 2.94Å; V636-Q639 PolarHBondContact O-NE2 3.45Å
637K80.7Confident91.4Very high208 Ų20850.7 Ų50.790%0.90424%0.243SC*.THydrogen-bonded Turntrans-72.3-30179.9-66.2-172.5175.3-170.90112.5D635D635-K637 PolarHBondContact O-N 3.24Å; D635-K637 WeakPolarHBondContact OD1-CB 3.35Å; D635-K637 PolarHBondContact OD1-N 2.93Å; D635-K637 VanDerWaalsContact OD1-N 3.07Å
638K85.3Confident91.1Very high144 Ų14449.6 Ų49.663%0.62624%0.238SC*.THydrogen-bonded Turntrans-102.9-10.5178.5-58.5-170.3-165.786.30113.9D635 R640D635-K638 HydrophobicContact CB-CB 4.33Å; D635-K638 CarbonylContact O-C 3.5Å; D635-K638 PolarHBondContact O-N 3.48Å; D635-K638 VanDerWaalsContact O-N 3.13Å; D635-K638 PolarHBondContact OD1-N 2.96Å; D635-K638 WeakPolarHBondContact OD2-CD 3.27Å; D635-K638 WeakPolarHBondContact OD2-CG 3.35Å; D635-K638 IonicContact OD2-NZ 3.61Å; D635-K638 PolarHBondContact OD2-NZ 3.44Å; K638-R640 VanDerWaalsContact C-N 3.31Å; K638-R640 HydrophobicContact CB-CG 4.39Å; K638-R640 WeakPolarHBondContact O-CG 3.42Å; K638-R640 PolarHBondContact O-N 3.47Å; K638-R640 PolarHBondContact O-NH1 2.89Å
639Q86.4Confident90.7Very high99 Ų9949.6 Ų49.646%0.46324%0.237SC..THydrogen-bonded Turntrans53.544.8-170.5-67-64.5-46.600112.3D635 V636D635-Q639 WeakPolarHBondContact O-CA 3.48Å; D635-Q639 PolarHBondContact O-N 3.13Å; V636-Q639 PolarHBondContact O-NE2 3.45Å
640R89.5Confident90.1Very high124 Ų12446 Ų4647%0.46822%0.223SC..BIsolated β-bridgetrans-137.6159.6-179.2-60.1-61.1177.6-89.6-1.9111.6A634 D635 K638 K666A634-R640 PolarHBondContact N-O 2.98Å; D635-R640 PolarHBondContact N-O 3.27Å; D635-R640 PolarHBondContact O-N 2.65Å; K638-R640 VanDerWaalsContact C-N 3.31Å; K638-R640 HydrophobicContact CB-CG 4.39Å; K638-R640 WeakPolarHBondContact O-CG 3.42Å; K638-R640 PolarHBondContact O-N 3.47Å; K638-R640 PolarHBondContact O-NH1 2.89Å; R640-K666 WeakPolarHBondContact CD-O 3.29Å
641S93.1Very high89.3Confident1 Ų145.9 Ų45.91%0.00723%0.227CC..  trans-133.1157.6168.9-68.10000109.1A632 A633 A634 P643 K666 T667A632-S641 PolarHBondContact O-OG 2.88Å; A633-S641 WeakPolarHBondContact CA-OG 3.18Å; A634-S641 PolarHBondContact N-OG 3.29Å; S641-P643 WeakPolarHBondContact O-CD 3.39Å; S641-K666 CarbonylContact O-C 3.53Å; S641-K666 VanDerWaalsContact O-CA 3.3Å; S641-K666 WeakPolarHBondContact O-CA 3.5Å; S641-K666 PolarHBondContact O-N 2.83Å; S641-K666 VanDerWaalsContact O-N 3.09Å; S641-T667 PolarHBondContact O-N 3.04Å
642D94.7Very high87.8Confident27 Ų2747 Ų4714%0.14423%0.233CC..  trans-103.176.5161.8-78.418.4000108.4V663 V664 K665 K666 H696 R697D642-V663 HydrophobicContact CB-CG1 4.08Å; D642-V664 CarbonylContact C-O 3.57Å; D642-V664 WeakPolarHBondContact CA-O 3.47Å; D642-K665 WeakPolarHBondContact OD1-CA 3.12Å; D642-K665 WeakPolarHBondContact OD2-CG 3.48Å; D642-K666 PolarHBondContact OD1-N 3.13Å; D642-H696 PolarHBondContact N-CE1 3.25Å; D642-H696 PolarHBondContact N-ND1 2.72Å; D642-H696 PolarHBondContact O-ND1 3.1Å; D642-R697 PolarHBondContact O-N 2.67Å
643P96.5Very high86.3Confident0 Ų051.9 Ų51.90%025%0.252CS..EExtended strand (participates in β ladder)trans-74.4151.4-174.531-40.4000114.8L631 S641 V664 T667 P670 V694 W695 L706L631-P643 HydrophobicContact CD1-CB 3.58Å; L631-P643 HydrophobicContact CD1-CG 3.93Å; S641-P643 WeakPolarHBondContact O-CD 3.39Å; P643-V664 WeakPolarHBondContact CD-O 2.94Å; P643-V664 PolarHBondContact O-N 2.99Å; P643-T667 VanDerWaalsContact CD-O 3.28Å; P643-T667 WeakPolarHBondContact CD-O 3.43Å; P643-T667 HydrophobicContact CG-CG2 4.01Å; P643-P670 HydrophobicContact CB-CG 4.12Å; P643-P670 HydrophobicContact CG-CB 3.72Å; P643-P670 HydrophobicContact CG-CG 3.58Å; P643-V694 HydrophobicContact CB-CG1 4.46Å; P643-W695 CarbonylContact C-O 3.46Å; P643-W695 VanDerWaalsContact CA-O 3.27Å; P643-W695 WeakPolarHBondContact CA-O 3.43Å; P643-L706 HydrophobicContact CB-CD1 4.1Å
644Y96.9Very high84.5Confident17 Ų1753.5 Ų53.57%0.06727%0.27CS..EExtended strand (participates in β ladder)trans-148156.7164.669.1-77.2000110.6K646 L662 V663 Y672 W695 R697Y644-K646 HydrophobicContact CD2-CG 4.45Å; Y644-K646 HydrophobicContact CE2-CD 3.79Å; Y644-K646 HydrophobicContact CE2-CG 3.92Å; Y644-K646 WeakPolarHBondContact OH-CE 3.4Å; Y644-K646 PolarHBondContact OH-NZ 2.78Å; Y644-L662 WeakPolarHBondContact CB-O 3.29Å; Y644-V663 HydrophobicContact CD1-CG2 4.16Å; Y644-V663 HydrophobicContact CG-CG2 4.09Å; Y644-Y672 WeakPolarHBondContact CA-OH 3.27Å; Y644-W695 HydrophobicContact CD1-CB 4.01Å; Y644-W695 WeakPolarHBondContact CD1-O 3.44Å; Y644-W695 HydrophobicContact CE1-CB 3.47Å; Y644-W695 VanDerWaalsContact CE1-CB 3.47Å; Y644-W695 HydrophobicContact CE2-CB 4.16Å; Y644-W695 PolarHBondContact N-O 3.17Å; Y644-W695 PolarHBondContact O-N 2.82Å; Y644-R697 HydrophobicContact CD1-CB 4.03Å; Y644-R697 HydrophobicContact CE1-CB 3.95Å
645V96.7Very high83.1Confident0 Ų062.1 Ų62.10%030%0.304CS..EExtended strand (participates in β ladder)trans-102.5141176.9-176.80000110V625 K660 T661 Y672 L692 S693 V694V625-V645 HydrophobicContact CG1-CB 4.21Å; V625-V645 HydrophobicContact CG1-CG1 4.39Å; V625-V645 HydrophobicContact CG1-CG2 3.86Å; V625-V645 HydrophobicContact CG2-CG1 4.4Å; V645-K660 CarbonylContact O-C 3.53Å; V645-K660 WeakPolarHBondContact O-CA 3.26Å; V645-K660 VanDerWaalsContact O-CB 3.32Å; V645-K660 WeakPolarHBondContact O-CB 3.3Å; V645-T661 HydrophobicContact CB-CG2 3.93Å; V645-T661 PolarHBondContact N-OG1 3.28Å; V645-T661 PolarHBondContact O-N 2.64Å; V645-Y672 HydrophobicContact CG2-CD2 4.42Å; V645-Y672 HydrophobicContact CG2-CE2 3.71Å; V645-L692 HydrophobicContact CG1-CD1 4.18Å; V645-L692 HydrophobicContact CG1-CD2 3.56Å; V645-L692 HydrophobicContact CG1-CG 3.63Å; V645-S693 WeakPolarHBondContact CA-O 3.45Å; V645-V694 HydrophobicContact CG2-CG2 4.27Å
646K94.6Very high82.3Confident32 Ų3261.4 Ų61.414%0.13930%0.299CS..EExtended strand (participates in β ladder)trans-114.3147.9165.9-84145.2157172.70108.7Y644 Y648 K659 K660 L692 S693 W695Y644-K646 HydrophobicContact CD2-CG 4.45Å; Y644-K646 HydrophobicContact CE2-CD 3.79Å; Y644-K646 HydrophobicContact CE2-CG 3.92Å; Y644-K646 WeakPolarHBondContact OH-CE 3.4Å; Y644-K646 PolarHBondContact OH-NZ 2.78Å; K646-Y648 HydrophobicContact CB-CE2 4.03Å; K646-K659 WeakPolarHBondContact CA-O 3.31Å; K646-K660 HydrophobicContact CG-CB 4.26Å; K646-L692 WeakPolarHBondContact O-CA 3.28Å; K646-S693 PolarHBondContact N-O 3.04Å; K646-S693 PolarHBondContact O-N 2.96Å; K646-W695 HydrophobicContact CD-CD2 4.08Å; K646-W695 HydrophobicContact CD-CG 3.84Å; K646-W695 HydrophobicContact CD-CZ2 4.47Å; K646-W695 VanDerWaalsContact CD-NE1 3.27Å
647T93.9Very high81.8Confident0 Ų057.8 Ų57.80%028%0.282CS..EExtended strand (participates in β ladder)trans-129.1148.3168.353.60000111.1V623 K658 K659 L676 Y678 L690 N691 L692V623-T647 HydrophobicContact CG1-CG2 4.32Å; T647-K658 WeakPolarHBondContact O-CA 3.48Å; T647-K659 PolarHBondContact N-O 3.33Å; T647-K659 PolarHBondContact O-N 3.11Å; T647-L676 HydrophobicContact CG2-CD1 3.95Å; T647-L676 WeakPolarHBondContact OG1-CD1 3.31Å; T647-Y678 WeakPolarHBondContact CB-OH 3.14Å; T647-Y678 PolarHBondContact O-OH 3.26Å; T647-Y678 PolarHBondContact OG1-OH 3.06Å; T647-L690 HydrophobicContact CG2-CD1 4.42Å; T647-N691 CarbonylContact C-O 3.59Å; T647-N691 VanDerWaalsContact CA-O 3.3Å; T647-N691 WeakPolarHBondContact CA-O 3.31Å; T647-L692 HydrophobicContact CG2-CB 3.98Å; T647-L692 HydrophobicContact CG2-CD1 3.83Å; T647-L692 HydrophobicContact CG2-CG 3.72Å
648Y90.7Very high82.1Confident12 Ų1253.9 Ų53.95%0.04727%0.265CS..EExtended strand (participates in β ladder)trans-135.8142.8174.7-56-96.4000108.9S593 V594 K646 K658 Y678 N691S593-Y648 PolarHBondContact OG-OH 3.18Å; V594-Y648 HydrophobicContact CG2-CD1 4.07Å; V594-Y648 HydrophobicContact CG2-CD2 4.16Å; V594-Y648 HydrophobicContact CG2-CE1 4.07Å; V594-Y648 HydrophobicContact CG2-CE2 4.17Å; V594-Y648 HydrophobicContact CG2-CG 4.11Å; K646-Y648 HydrophobicContact CB-CE2 4.03Å; Y648-K658 HydrophobicContact CD1-CB 3.79Å; Y648-K658 HydrophobicContact CE1-CB 3.47Å; Y648-K658 VanDerWaalsContact CE1-CB 3.47Å; Y648-K658 HydrophobicContact CE1-CD 4.3Å; Y648-Y678 PolarHBondContact N-OH 3.31Å; Y648-N691 PolarHBondContact N-O 2.83Å; Y648-N691 PolarHBondContact O-N 2.89Å
649L89Confident82.5Confident1 Ų150.2 Ų50.21%0.00525%0.249CC..EExtended strand (participates in β ladder)trans-97.8131161.4-66177.4000107.4L621 D652 Y678 I680 K689 L690 L713L621-L649 HydrophobicContact CD2-CD1 4.35Å; L621-L649 HydrophobicContact CD2-CD2 3.89Å; L649-D652 WeakPolarHBondContact O-CA 3.47Å; L649-D652 WeakPolarHBondContact O-CB 3.41Å; L649-D652 PolarHBondContact O-N 2.89Å; L649-Y678 HydrophobicContact CD1-CD1 3.54Å; L649-Y678 HydrophobicContact CD1-CD2 4.39Å; L649-Y678 HydrophobicContact CD1-CE1 4.07Å; L649-Y678 HydrophobicContact CD1-CG 3.71Å; L649-Y678 HydrophobicContact CG-CD1 3.88Å; L649-Y678 HydrophobicContact CG-CE1 3.86Å; L649-Y678 HydrophobicContact CG-CG 4.23Å; L649-I680 HydrophobicContact CD1-CD1 4.11Å; L649-I680 HydrophobicContact CD1-CG2 4.38Å; L649-K689 WeakPolarHBondContact CA-O 3.4Å; L649-L690 HydrophobicContact CD2-CB 4.27Å; L649-L690 HydrophobicContact CD2-CD1 3.87Å; L649-L713 HydrophobicContact CD2-CD1 3.78Å
650L84.1Confident82.9Confident23 Ų2352.2 Ų52.212%0.1226%0.256CS..EExtended strand (participates in β ladder)trans-122.7134.6-174.1-58.9179.7000109.8Q688 K689 N691L650-Q688 CarbonylContact O-C 3.46Å; L650-Q688 VanDerWaalsContact O-CA 3.23Å; L650-Q688 WeakPolarHBondContact O-CA 3.29Å; L650-K689 PolarHBondContact N-O 3.15Å; L650-K689 PolarHBondContact O-N 2.73Å; L650-N691 HydrophobicContact CD1-CB 3.76Å; L650-N691 HydrophobicContact CG-CB 4.35Å
651P75.9Confident83.3Confident80 Ų8046.6 Ų46.652%0.51924%0.235SC..SBendcis-68.5128.7-9.627.5-35.5000112.1K653 Q688P651-K653 PolarHBondContact O-N 3.2Å; P651-Q688 VanDerWaalsContact CD-NE2 3.35Å; P651-Q688 PolarHBondContact O-NE2 2.72Å; P651-Q688 PolarHBondContact O-OE1 3.23Å
652D65.3Low83.4Confident27 Ų2752.6 Ų52.614%0.14427%0.267CS..  trans-65.392.8-176-177.618.1000111.2L649 G654 G657L649-D652 WeakPolarHBondContact O-CA 3.47Å; L649-D652 WeakPolarHBondContact O-CB 3.41Å; L649-D652 PolarHBondContact O-N 2.89Å; D652-G654 PolarHBondContact O-N 2.73Å; D652-G657 PolarHBondContact OD1-N 2.8Å
653K59.5Low83.5Confident112 Ų11253.6 Ų53.649%0.48727%0.274SS..  trans-59.5105.8166.8-54.1-60.1-176.2-178.60106.4P651 K655 M656P651-K653 PolarHBondContact O-N 3.2Å; K653-K655 PolarHBondContact O-N 3.32Å; K653-M656 HydrophobicContact CB-SD 4.44Å; K653-M656 PolarHBondContact O-N 2.76Å; K653-M656 VanDerWaalsContact O-N 3.08Å
654G54.1Low83.5Confident48 Ų4855.7 Ų55.750%0.49529%0.287SS..THydrogen-bonded Turntrans-63.433.9-156.800000120D652D652-G654 PolarHBondContact O-N 2.73Å
655K55.9Low83.4Confident204 Ų20461.5 Ų61.589%0.88731%0.312SS*.THydrogen-bonded Turntrans-114.6-19.4162.7-61.8177.8-178.1174.90112.1K653K653-K655 PolarHBondContact O-N 3.32Å
656M66Low83.2Confident32 Ų3269.2 Ų69.216%0.15835%0.346CS..SBendtrans-79.4-56.3-172.4-82.357.6158.500111.5K653 K659 Y678 K679 I680K653-M656 HydrophobicContact CB-SD 4.44Å; K653-M656 PolarHBondContact O-N 2.76Å; K653-M656 VanDerWaalsContact O-N 3.08Å; M656-K659 VanDerWaalsContact O-CE 3.26Å; M656-K659 WeakPolarHBondContact O-CE 3.41Å; M656-Y678 HydrophobicContact CB-CD1 4.25Å; M656-K679 WeakPolarHBondContact CE-O 3.48Å; M656-I680 HydrophobicContact CE-CB 3.83Å; M656-I680 HydrophobicContact CE-CD1 4.07Å; M656-I680 HydrophobicContact CE-CG1 3.8Å
657G69.3Low83.2Confident23 Ų2369.2 Ų69.224%0.23735%0.348CS..  trans68.4163.3165.100000116.7D652 K659 Y678D652-G657 PolarHBondContact OD1-N 2.8Å; G657-K659 PolarHBondContact O-N 3.32Å; G657-Y678 VanDerWaalsContact O-CE1 3.25Å; G657-Y678 WeakPolarHBondContact O-CE1 3.23Å
658K87.6Confident83.3Confident125 Ų12571 Ų7154%0.54336%0.358SS..  trans-59.9133.5-179.268.7-161.7174.8-1640113T647 Y648T647-K658 WeakPolarHBondContact O-CA 3.48Å; Y648-K658 HydrophobicContact CD1-CB 3.79Å; Y648-K658 HydrophobicContact CE1-CB 3.47Å; Y648-K658 VanDerWaalsContact CE1-CB 3.47Å; Y648-K658 HydrophobicContact CE1-CD 4.3Å
659K93.2Very high83.6Confident67 Ų6774.3 Ų74.329%0.29138%0.376SS..EExtended strand (participates in β ladder)trans-111.9161.7168.3-46-70.1165.3149.10109K646 T647 M656 G657 L676 R677 Y678K646-K659 WeakPolarHBondContact CA-O 3.31Å; T647-K659 PolarHBondContact N-O 3.33Å; T647-K659 PolarHBondContact O-N 3.11Å; M656-K659 VanDerWaalsContact O-CE 3.26Å; M656-K659 WeakPolarHBondContact O-CE 3.41Å; G657-K659 PolarHBondContact O-N 3.32Å; K659-L676 HydrophobicContact CB-CB 3.94Å; K659-L676 HydrophobicContact CB-CD1 4.17Å; K659-L676 HydrophobicContact CB-CD2 4.4Å; K659-L676 HydrophobicContact CB-CG 4.4Å; K659-L676 HydrophobicContact CG-CB 4.48Å; K659-R677 VanDerWaalsContact CE-O 3.28Å; K659-R677 WeakPolarHBondContact CE-O 3.43Å; K659-R677 PolarHBondContact NZ-O 3.25Å; K659-Y678 HydrophobicContact CB-CE2 4.39Å; K659-Y678 HydrophobicContact CD-CE1 4.49Å; K659-Y678 HydrophobicContact CG-CD1 4.28Å; K659-Y678 HydrophobicContact CG-CD2 4.27Å; K659-Y678 HydrophobicContact CG-CE1 3.69Å; K659-Y678 HydrophobicContact CG-CE2 3.65Å; K659-Y678 WeakPolarHBondContact CG-OH 3.32Å
660K94.8Very high83.9Confident142 Ų14274.3 Ų74.362%0.61738%0.376SS*.EExtended strand (participates in β ladder)trans-154.6154.6177.761.4169.2-173171.20111.2V645 K646 L676V645-K660 CarbonylContact O-C 3.53Å; V645-K660 WeakPolarHBondContact O-CA 3.26Å; V645-K660 VanDerWaalsContact O-CB 3.32Å; V645-K660 WeakPolarHBondContact O-CB 3.3Å; K646-K660 HydrophobicContact CG-CB 4.26Å; K660-L676 VanDerWaalsContact O-CD2 3.28Å; K660-L676 WeakPolarHBondContact O-CD2 3.23Å
661T97.2Very high84.6Confident5 Ų575.9 Ų75.93%0.03139%0.387CS..  trans-77176.316862.80000111.6V625 V645 Y672 E674 L676V625-T661 HydrophobicContact CB-CG2 4.07Å; V625-T661 HydrophobicContact CG1-CG2 4.07Å; V625-T661 HydrophobicContact CG2-CG2 4.33Å; V645-T661 HydrophobicContact CB-CG2 3.93Å; V645-T661 PolarHBondContact N-OG1 3.28Å; V645-T661 PolarHBondContact O-N 2.64Å; T661-Y672 HydrophobicContact CG2-CD1 4.04Å; T661-Y672 HydrophobicContact CG2-CG 4.08Å; T661-Y672 WeakPolarHBondContact OG1-CD1 3.45Å; T661-Y672 WeakPolarHBondContact OG1-CE1 2.95Å; T661-E674 VanDerWaalsContact CA-OE2 3.26Å; T661-E674 WeakPolarHBondContact CA-OE2 3.37Å; T661-E674 WeakPolarHBondContact CB-OE1 3.33Å; T661-E674 HydrophobicContact CG2-CB 4.27Å; T661-L676 HydrophobicContact CG2-CD1 4.36Å; T661-L676 HydrophobicContact CG2-CD2 4.5Å
662L96Very high85.6Confident127 Ų12773.1 Ų73.167%0.66537%0.366SS*.  trans-63.7166.4156.9-60.6178000111.3Y644 Y672 E674Y644-L662 WeakPolarHBondContact CB-O 3.29Å; L662-Y672 WeakPolarHBondContact O-CE1 3.46Å; L662-E674 WeakPolarHBondContact CB-OE1 3.46Å; L662-E674 PolarHBondContact N-OE1 3.29Å; L662-E674 PolarHBondContact N-OE2 2.81Å; L662-E674 VanDerWaalsContact N-OE2 3.09Å
663V96.5Very high87Confident49 Ų4973.8 Ų73.830%0.29737%0.37SS..  trans-99.8115.2178-175.20000108.7D642 Y644 R697D642-V663 HydrophobicContact CB-CG1 4.08Å; Y644-V663 HydrophobicContact CD1-CG2 4.16Å; Y644-V663 HydrophobicContact CG-CG2 4.09Å; V663-R697 HydrophobicContact CG1-CB 3.84Å; V663-R697 HydrophobicContact CG2-CB 4.39Å
664V96.5Very high88.7Confident44 Ų4470.6 Ų70.627%0.26736%0.356SS..  trans-89.2123.6174.2-172.30000107.5D642 P643 T667 P670 Y672D642-V664 CarbonylContact C-O 3.57Å; D642-V664 WeakPolarHBondContact CA-O 3.47Å; P643-V664 WeakPolarHBondContact CD-O 2.94Å; P643-V664 PolarHBondContact O-N 2.99Å; V664-T667 HydrophobicContact CB-CG2 4.15Å; V664-T667 HydrophobicContact CG1-CG2 3.61Å; V664-P670 HydrophobicContact CB-CB 3.88Å; V664-P670 HydrophobicContact CG1-CB 4.25Å; V664-P670 HydrophobicContact CG2-CB 4.03Å; V664-Y672 HydrophobicContact CG2-CD1 3.75Å; V664-Y672 HydrophobicContact CG2-CE1 3.71Å
665K94.4Very high90.7Very high138 Ų13871.6 Ų71.660%0.635%0.35SS*.  trans-88.2151.8-173.5-57.3-168.6-178.51750112.7D642 T667D642-K665 WeakPolarHBondContact OD1-CA 3.12Å; D642-K665 WeakPolarHBondContact OD2-CG 3.48Å; K665-T667 PolarHBondContact O-N 3.25Å
666K92.8Very high92.6Very high163 Ų16362.5 Ų62.571%0.70931%0.311SS*.SBendtrans51.443.6168.8-56.7178.3-178.6178.10114.5R640 S641 D642R640-K666 WeakPolarHBondContact CD-O 3.29Å; S641-K666 CarbonylContact O-C 3.53Å; S641-K666 VanDerWaalsContact O-CA 3.3Å; S641-K666 WeakPolarHBondContact O-CA 3.5Å; S641-K666 PolarHBondContact O-N 2.83Å; S641-K666 VanDerWaalsContact O-N 3.09Å; D642-K666 PolarHBondContact OD1-N 3.13Å
667T95Very high93.9Very high32 Ų3266.4 Ų66.420%0.19632%0.324CS..  trans-141.4150.9178.6-172.50000112.7S641 P643 V664 K665 N669 P670S641-T667 PolarHBondContact O-N 3.04Å; P643-T667 VanDerWaalsContact CD-O 3.28Å; P643-T667 WeakPolarHBondContact CD-O 3.43Å; P643-T667 HydrophobicContact CG-CG2 4.01Å; V664-T667 HydrophobicContact CB-CG2 4.15Å; V664-T667 HydrophobicContact CG1-CG2 3.61Å; K665-T667 PolarHBondContact O-N 3.25Å; T667-N669 VanDerWaalsContact OG1-C 3.31Å; T667-N669 PolarHBondContact OG1-N 2.84Å; T667-N669 PolarHBondContact OG1-O 3.36Å; T667-P670 HydrophobicContact CG2-CB 3.82Å
668L95.3Very high95Very high37 Ų3765.3 Ų65.319%0.19431%0.313CS..SBendtrans-103-5.9166.7-52.4-177000111.9D630 L631 A633 P670D630-L668 PolarHBondContact N-O 3.11Å; L631-L668 HydrophobicContact CB-CB 4.43Å; L631-L668 WeakPolarHBondContact CB-O 3.47Å; L631-L668 WeakPolarHBondContact CG-O 3.5Å; L631-L668 PolarHBondContact N-O 3.38Å; A633-L668 HydrophobicContact CB-CD1 4.23Å; A633-L668 HydrophobicContact CB-CD2 3.95Å; L668-P670 VanDerWaalsContact C-CD 3.47Å
669N96.5Very high95.1Very high81 Ų8166.6 Ų66.643%0.43332%0.318SS..SBendtrans-127.668.5179.7-61.7-68.4000109.1C628 K629 D630 T667C628-N669 CarbonylContact O-C 3.57Å; C628-N669 WeakPolarHBondContact O-CA 3.43Å; K629-N669 VanDerWaalsContact CA-OD1 3.24Å; K629-N669 WeakPolarHBondContact CA-OD1 3.14Å; K629-N669 WeakPolarHBondContact CG-OD1 3.36Å; D630-N669 PolarHBondContact N-OD1 2.95Å; T667-N669 VanDerWaalsContact OG1-C 3.31Å; T667-N669 PolarHBondContact OG1-N 2.84Å; T667-N669 PolarHBondContact OG1-O 3.36Å
670P96.6Very high94.8Very high1 Ų163.7 Ų63.71%0.00631%0.305CS..  trans-72.4142.5179.631.3-37.1000111.8Q627 C628 L631 P643 V664 T667 L668 Y672Q627-P670 CarbonylContact C-O 3.49Å; Q627-P670 WeakPolarHBondContact CA-O 3.38Å; Q627-P670 VanDerWaalsContact CB-O 3.31Å; Q627-P670 WeakPolarHBondContact CB-O 3.01Å; C628-P670 HydrophobicContact CB-CG 3.72Å; C628-P670 PolarHBondContact N-O 3Å; L631-P670 HydrophobicContact CD1-CG 3.75Å; P643-P670 HydrophobicContact CB-CG 4.12Å; P643-P670 HydrophobicContact CG-CB 3.72Å; P643-P670 HydrophobicContact CG-CG 3.58Å; V664-P670 HydrophobicContact CB-CB 3.88Å; V664-P670 HydrophobicContact CG1-CB 4.25Å; V664-P670 HydrophobicContact CG2-CB 4.03Å; T667-P670 HydrophobicContact CG2-CB 3.82Å; L668-P670 VanDerWaalsContact C-CD 3.47Å; P670-Y672 HydrophobicContact CB-CE1 4.19Å; P670-Y672 HydrophobicContact CB-CE2 3.85Å; P670-Y672 HydrophobicContact CG-CE2 3.73Å; P670-Y672 WeakPolarHBondContact CG-OH 3.49Å
671V97.4Very high94.4Very high57 Ų5759.9 Ų59.935%0.34529%0.29SS..EExtended strand (participates in β ladder)trans-116.9123.4169.8-179.50000107.2Q627 N673Q627-V671 HydrophobicContact CB-CB 4.43Å; Q627-V671 HydrophobicContact CB-CG2 4.05Å; V671-N673 WeakPolarHBondContact CG1-ND2 3.48Å
672Y96.8Very high93.9Very high21 Ų2163.6 Ų63.68%0.08230%0.303CS..EExtended strand (participates in β ladder)trans-107.3-53.8-177.6-52.2-84.2000110.7V625 A626 Y644 V645 T661 L662 V664 P670 E674V625-Y672 HydrophobicContact CG1-CD2 3.81Å; V625-Y672 HydrophobicContact CG1-CE2 4.35Å; V625-Y672 HydrophobicContact CG1-CG 4.4Å; A626-Y672 PolarHBondContact O-N 3.11Å; Y644-Y672 WeakPolarHBondContact CA-OH 3.27Å; V645-Y672 HydrophobicContact CG2-CD2 4.42Å; V645-Y672 HydrophobicContact CG2-CE2 3.71Å; T661-Y672 HydrophobicContact CG2-CD1 4.04Å; T661-Y672 HydrophobicContact CG2-CG 4.08Å; T661-Y672 WeakPolarHBondContact OG1-CD1 3.45Å; T661-Y672 WeakPolarHBondContact OG1-CE1 2.95Å; L662-Y672 WeakPolarHBondContact O-CE1 3.46Å; V664-Y672 HydrophobicContact CG2-CD1 3.75Å; V664-Y672 HydrophobicContact CG2-CE1 3.71Å; P670-Y672 HydrophobicContact CB-CE1 4.19Å; P670-Y672 HydrophobicContact CB-CE2 3.85Å; P670-Y672 HydrophobicContact CG-CE2 3.73Å; P670-Y672 WeakPolarHBondContact CG-OH 3.49Å; Y672-E674 VanDerWaalsContact C-N 3.28Å; Y672-E674 PolarHBondContact O-N 3.45Å
673N95.4Very high93.4Very high42 Ų4263.8 Ų63.823%0.22530%0.301CS..EExtended strand (participates in β ladder)trans52.243.1-169.7-58.3-54.2000113.1F624 V625 A626 V671F624-N673 VanDerWaalsContact CE2-C 3.5Å; F624-N673 HydrophobicContact CE2-CB 4.15Å; F624-N673 HydrophobicContact CZ-CB 4.18Å; V625-N673 WeakPolarHBondContact O-CA 3.38Å; V625-N673 PolarHBondContact O-N 3.09Å; V625-N673 VanDerWaalsContact O-N 3.12Å; A626-N673 PolarHBondContact O-N 3.27Å; V671-N673 WeakPolarHBondContact CG1-ND2 3.48Å
674E96.1Very high92.9Very high44 Ų4465.9 Ų65.921%0.20631%0.306CS..EExtended strand (participates in β ladder)trans-108142.7-177-71.1179.7-117.700111.7V625 T661 L662 Y672V625-E674 PolarHBondContact N-O 2.84Å; V625-E674 PolarHBondContact O-N 2.95Å; T661-E674 VanDerWaalsContact CA-OE2 3.26Å; T661-E674 WeakPolarHBondContact CA-OE2 3.37Å; T661-E674 WeakPolarHBondContact CB-OE1 3.33Å; T661-E674 HydrophobicContact CG2-CB 4.27Å; L662-E674 WeakPolarHBondContact CB-OE1 3.46Å; L662-E674 PolarHBondContact N-OE1 3.29Å; L662-E674 PolarHBondContact N-OE2 2.81Å; L662-E674 VanDerWaalsContact N-OE2 3.09Å; Y672-E674 VanDerWaalsContact C-N 3.28Å; Y672-E674 PolarHBondContact O-N 3.45Å
675I95.5Very high92.4Very high70 Ų7063.8 Ų63.836%0.35929%0.294SS..EExtended strand (participates in β ladder)trans-104.1114.9174.1-53171.4000109.4P161 H622 V623 F624 R677P161-I675 HydrophobicContact CB-CD1 4.36Å; P161-I675 HydrophobicContact CG-CD1 4.04Å; P161-I675 HydrophobicContact CG-CG1 4.49Å; H622-I675 HydrophobicContact CB-CG2 3.75Å; V623-I675 WeakPolarHBondContact O-CA 3.38Å; F624-I675 HydrophobicContact CB-CG1 4.38Å; F624-I675 HydrophobicContact CD2-CG1 3.68Å; F624-I675 HydrophobicContact CE2-CG1 4.49Å; F624-I675 HydrophobicContact CG-CG1 4.45Å; I675-R677 HydrophobicContact CG2-CG 3.93Å
676L95Very high91.8Very high12 Ų1263.3 Ų63.36%0.06329%0.292CS..EExtended strand (participates in β ladder)trans-91.7117.3174.7-52.3-177.1000109.3V623 V625 T647 K659 K660 T661V623-L676 HydrophobicContact CB-CB 4.32Å; V623-L676 PolarHBondContact N-O 3.31Å; V623-L676 PolarHBondContact O-N 3.08Å; V625-L676 HydrophobicContact CG2-CD1 4.08Å; V625-L676 HydrophobicContact CG2-CG 4.39Å; T647-L676 HydrophobicContact CG2-CD1 3.95Å; T647-L676 WeakPolarHBondContact OG1-CD1 3.31Å; K659-L676 HydrophobicContact CB-CB 3.94Å; K659-L676 HydrophobicContact CB-CD1 4.17Å; K659-L676 HydrophobicContact CB-CD2 4.4Å; K659-L676 HydrophobicContact CB-CG 4.4Å; K659-L676 HydrophobicContact CG-CB 4.48Å; K660-L676 VanDerWaalsContact O-CD2 3.28Å; K660-L676 WeakPolarHBondContact O-CD2 3.23Å; T661-L676 HydrophobicContact CG2-CD1 4.36Å; T661-L676 HydrophobicContact CG2-CD2 4.5Å
677R93.9Very high91.4Very high115 Ų11559.2 Ų59.243%0.43428%0.28SS..EExtended strand (participates in β ladder)trans-106.9129.6-169.6-65.3169.562.5172.60.2112.7E620 H622 K659 I675E620-R677 IonicContact OE1-NE 2.72Å; E620-R677 IonicContact OE1-NH2 3.81Å; E620-R677 PolarHBondContact OE1-NH2 3.02Å; E620-R677 IonicContact OE2-CZ 2.63Å; E620-R677 IonicContact OE2-NE 2.76Å; E620-R677 PolarHBondContact OE2-NE 2.92Å; E620-R677 IonicContact OE2-NH2 2.71Å; E620-R677 PolarHBondContact OE2-NH2 3.33Å; H622-R677 PolarHBondContact CE1-NE 2.86Å; H622-R677 PolarHBondContact NE2-NE 3.04Å; K659-R677 VanDerWaalsContact CE-O 3.28Å; K659-R677 WeakPolarHBondContact CE-O 3.43Å; K659-R677 PolarHBondContact NZ-O 3.25Å; I675-R677 HydrophobicContact CG2-CG 3.93Å
678Y91.6Very high91Very high0 Ų057.9 Ų57.90%027%0.272CS..EExtended strand (participates in β ladder)trans-118.6125.3176.8-69.9-92.6000110.4E620 L621 V623 T647 Y648 L649 M656 G657 K659 I680E620-Y678 CarbonylContact C-O 3.17Å; E620-Y678 WeakPolarHBondContact CA-O 3.34Å; L621-Y678 PolarHBondContact N-O 2.76Å; L621-Y678 PolarHBondContact O-N 2.63Å; V623-Y678 HydrophobicContact CG2-CD2 4.33Å; V623-Y678 HydrophobicContact CG2-CE2 4.17Å; T647-Y678 WeakPolarHBondContact CB-OH 3.14Å; T647-Y678 PolarHBondContact O-OH 3.26Å; T647-Y678 PolarHBondContact OG1-OH 3.06Å; Y648-Y678 PolarHBondContact N-OH 3.31Å; L649-Y678 HydrophobicContact CD1-CD1 3.54Å; L649-Y678 HydrophobicContact CD1-CD2 4.39Å; L649-Y678 HydrophobicContact CD1-CE1 4.07Å; L649-Y678 HydrophobicContact CD1-CG 3.71Å; L649-Y678 HydrophobicContact CG-CD1 3.88Å; L649-Y678 HydrophobicContact CG-CE1 3.86Å; L649-Y678 HydrophobicContact CG-CG 4.23Å; M656-Y678 HydrophobicContact CB-CD1 4.25Å; G657-Y678 VanDerWaalsContact O-CE1 3.25Å; G657-Y678 WeakPolarHBondContact O-CE1 3.23Å; K659-Y678 HydrophobicContact CB-CE2 4.39Å; K659-Y678 HydrophobicContact CD-CE1 4.49Å; K659-Y678 HydrophobicContact CG-CD1 4.28Å; K659-Y678 HydrophobicContact CG-CD2 4.27Å; K659-Y678 HydrophobicContact CG-CE1 3.69Å; K659-Y678 HydrophobicContact CG-CE2 3.65Å; K659-Y678 WeakPolarHBondContact CG-OH 3.32Å; Y678-I680 PolarHBondContact O-N 3.03Å
679K89.9Confident90.7Very high152 Ų15260.5 Ų60.566%0.66128%0.282SS*.EExtended strand (participates in β ladder)trans-82.9106.8171.7-69.4-172.5173-163.60109.1E620 M656E620-K679 HydrophobicContact CG-CB 4.44Å; E620-K679 HydrophobicContact CG-CG 3.67Å; E620-K679 WeakPolarHBondContact OE1-CE 3.21Å; E620-K679 WeakPolarHBondContact OE1-CG 3.39Å; M656-K679 WeakPolarHBondContact CE-O 3.48Å
680I87.7Confident90.5Very high5 Ų556.7 Ų56.73%0.02626%0.261CS..  trans-156.6140.8-175.5-176.1163.6000108.3Y614 K619 L621 L649 M656 Y678 F684 L685 Q688Y614-I680 VanDerWaalsContact CE2-O 3.3Å; Y614-I680 WeakPolarHBondContact CE2-O 3.41Å; K619-I680 CarbonylContact C-O 3.52Å; K619-I680 PolarHBondContact O-N 3.06Å; L621-I680 HydrophobicContact CB-CG2 3.98Å; L649-I680 HydrophobicContact CD1-CD1 4.11Å; L649-I680 HydrophobicContact CD1-CG2 4.38Å; M656-I680 HydrophobicContact CE-CB 3.83Å; M656-I680 HydrophobicContact CE-CD1 4.07Å; M656-I680 HydrophobicContact CE-CG1 3.8Å; Y678-I680 PolarHBondContact O-N 3.03Å; I680-F684 HydrophobicContact CD1-CB 4.09Å; I680-F684 HydrophobicContact CG1-CB 3.97Å; I680-L685 HydrophobicContact CD1-CD2 4.09Å; I680-L685 HydrophobicContact CD1-CG 4.44Å; I680-L685 HydrophobicContact CG1-CD2 4.42Å; I680-L685 HydrophobicContact CG1-CG 4.4Å; I680-L685 HydrophobicContact CG2-CD2 3.7Å; I680-L685 HydrophobicContact CG2-CG 4.07Å; I680-Q688 HydrophobicContact CD1-CG 4.01Å
681E87.3Confident90.3Very high62 Ų6256.7 Ų56.729%0.2926%0.261SS..  trans-86.8147.2179.8-46.6-166.8122.900110.8K619 Q683 F684 L685K619-E681 HydrophobicContact CD-CG 4.18Å; K619-E681 WeakPolarHBondContact CD-OE1 3.4Å; K619-E681 WeakPolarHBondContact CE-OE1 3.26Å; K619-E681 IonicContact NZ-OE1 3.23Å; K619-E681 PolarHBondContact NZ-OE1 2.84Å; E681-Q683 HydrophobicContact CB-CG 4.02Å; E681-Q683 PolarHBondContact O-N 2.93Å; E681-Q683 PolarHBondContact OE2-NE2 2.84Å; E681-F684 HydrophobicContact CB-CD2 4.02Å; E681-F684 HydrophobicContact CB-CE2 4.44Å; E681-F684 HydrophobicContact CG-CD2 4.38Å; E681-F684 PolarHBondContact O-N 2.96Å; E681-L685 PolarHBondContact O-N 3.49Å
682R86.3Confident90.1Very high83 Ų8354 Ų5431%0.31325%0.245SC..Hα-helixtrans-49.1-39.1-178-166.7-176-80.1-117.68.1113.3Y614 E616 F684 L685 D719Y614-R682 HydrophobicContact CD1-CB 4.4Å; Y614-R682 HydrophobicContact CD1-CG 4.45Å; Y614-R682 HydrophobicContact CE1-CB 3.64Å; Y614-R682 HydrophobicContact CE1-CG 4.15Å; Y614-R682 PolarHBondContact OH-N 2.78Å; Y614-R682 VanDerWaalsContact OH-N 3.09Å; E616-R682 IonicContact OE2-CZ 2.81Å; E616-R682 VanDerWaalsContact OE2-CZ 3.23Å; E616-R682 IonicContact OE2-NE 2.7Å; E616-R682 PolarHBondContact OE2-NE 3.19Å; E616-R682 IonicContact OE2-NH2 2.78Å; E616-R682 PolarHBondContact OE2-NH2 3.17Å; R682-F684 PolarHBondContact O-N 3Å; R682-L685 PolarHBondContact O-N 3.16Å; R682-L685 VanDerWaalsContact O-N 3.15Å; R682-D719 IonicContact NH1-OD1 3.94Å
683Q85.6Confident90Very high132 Ų13253 Ų5362%0.61724%0.241SC*.Hα-helixtrans-57.6-34177.658.3179-11.900113.5E681E681-Q683 HydrophobicContact CB-CG 4.02Å; E681-Q683 PolarHBondContact O-N 2.93Å; E681-Q683 PolarHBondContact OE2-NE2 2.84Å
684F85.2Confident90Very high92 Ų9251 Ų5140%0.40423%0.231SC..Hα-helixtrans-87.1-22178.7-60.7-63.7000112.9I680 E681 R682 K686 T687 Q688I680-F684 HydrophobicContact CD1-CB 4.09Å; I680-F684 HydrophobicContact CG1-CB 3.97Å; E681-F684 HydrophobicContact CB-CD2 4.02Å; E681-F684 HydrophobicContact CB-CE2 4.44Å; E681-F684 HydrophobicContact CG-CD2 4.38Å; E681-F684 PolarHBondContact O-N 2.96Å; R682-F684 PolarHBondContact O-N 3Å; F684-K686 VanDerWaalsContact C-N 3.26Å; F684-K686 PolarHBondContact O-N 2.83Å; F684-T687 PolarHBondContact O-N 3.49Å; F684-T687 PolarHBondContact O-OG1 3.02Å; F684-Q688 WeakPolarHBondContact O-CG 3.32Å
685L85.4Confident89.9Confident1 Ų150.2 Ų50.21%0.00523%0.226CC..Hα-helixtrans-58.8-37.7-179.7-80.9174.4000112.5Y614 L621 I680 E681 R682 T687 Q688 L713 W718Y614-L685 HydrophobicContact CD1-CD1 4.46Å; Y614-L685 HydrophobicContact CD2-CD1 3.4Å; Y614-L685 HydrophobicContact CE2-CD1 3.8Å; Y614-L685 HydrophobicContact CG-CD1 3.79Å; L621-L685 HydrophobicContact CB-CD2 4.15Å; L621-L685 HydrophobicContact CD2-CD2 3.89Å; L621-L685 HydrophobicContact CG-CD2 4.41Å; I680-L685 HydrophobicContact CD1-CD2 4.09Å; I680-L685 HydrophobicContact CD1-CG 4.44Å; I680-L685 HydrophobicContact CG1-CD2 4.42Å; I680-L685 HydrophobicContact CG1-CG 4.4Å; I680-L685 HydrophobicContact CG2-CD2 3.7Å; I680-L685 HydrophobicContact CG2-CG 4.07Å; E681-L685 PolarHBondContact O-N 3.49Å; R682-L685 PolarHBondContact O-N 3.16Å; R682-L685 VanDerWaalsContact O-N 3.15Å; L685-T687 PolarHBondContact O-N 3.16Å; L685-Q688 PolarHBondContact O-N 3.29Å; L685-L713 HydrophobicContact CD2-CD1 3.96Å; L685-L713 VanDerWaalsContact O-CB 3.3Å; L685-L713 WeakPolarHBondContact O-CB 3.23Å; L685-W718 HydrophobicContact CB-CZ2 4.36Å; L685-W718 HydrophobicContact CD1-CH2 4.13Å; L685-W718 HydrophobicContact CD1-CZ2 4.17Å
686K82.3Confident89.7Confident128 Ų12847.8 Ų47.856%0.55721%0.213SC*.THydrogen-bonded Turntrans-63.8-7.3174.8-66.1-168.4173.4-165.60114.7F684 E714F684-K686 VanDerWaalsContact C-N 3.26Å; F684-K686 PolarHBondContact O-N 2.83Å; K686-E714 WeakPolarHBondContact O-CB 3.47Å
687T84Confident89.6Confident77 Ų7751.9 Ų51.947%0.47223%0.227SC..THydrogen-bonded Turntrans-111.624.2179.867.80000111.9F684 L685F684-T687 PolarHBondContact O-N 3.49Å; F684-T687 PolarHBondContact O-OG1 3.02Å; L685-T687 PolarHBondContact O-N 3.16Å
688Q86.9Confident89.3Confident3 Ų348 Ų481%0.01422%0.215CC..  trans-138150.2-170.5-60.3-76.7-90.200112.2L650 P651 I680 F684 L685 L713L650-Q688 CarbonylContact O-C 3.46Å; L650-Q688 VanDerWaalsContact O-CA 3.23Å; L650-Q688 WeakPolarHBondContact O-CA 3.29Å; P651-Q688 VanDerWaalsContact CD-NE2 3.35Å; P651-Q688 PolarHBondContact O-NE2 2.72Å; P651-Q688 PolarHBondContact O-OE1 3.23Å; I680-Q688 HydrophobicContact CD1-CG 4.01Å; F684-Q688 WeakPolarHBondContact O-CG 3.32Å; L685-Q688 PolarHBondContact O-N 3.29Å; Q688-L713 HydrophobicContact CB-CD1 4.24Å; Q688-L713 WeakPolarHBondContact O-CB 3.39Å; Q688-L713 PolarHBondContact O-N 3.33Å
689K89.8Confident89Confident93 Ų9352 Ų5240%0.40424%0.24SC..EExtended strand (participates in β ladder)trans-113.3137.5165.8-51.7-167.3-171.9-153.90109.2L649 L650 E710 L711 D712L649-K689 WeakPolarHBondContact CA-O 3.4Å; L650-K689 PolarHBondContact N-O 3.15Å; L650-K689 PolarHBondContact O-N 2.73Å; K689-E710 HydrophobicContact CB-CG 4.27Å; K689-L711 CarbonylContact C-O 3.54Å; K689-L711 WeakPolarHBondContact CA-O 3.43Å; K689-D712 WeakPolarHBondContact CD-OD2 3.29Å; K689-D712 WeakPolarHBondContact CE-OD2 3.43Å; K689-D712 IonicContact NZ-OD2 2.68Å; K689-D712 PolarHBondContact NZ-OD2 2.85Å; K689-D712 VanDerWaalsContact NZ-OD2 3.09Å
690L91.7Very high88.5Confident0 Ų054.2 Ų54.20%025%0.25CC..EExtended strand (participates in β ladder)trans-90.5108.1172.4177.569.7000109F610 L612 V623 T647 L649 E710 L711 L713F610-L690 HydrophobicContact CE2-CD2 4.3Å; L612-L690 HydrophobicContact CD1-CD2 3.98Å; L612-L690 HydrophobicContact CD2-CD2 3.51Å; L612-L690 HydrophobicContact CG-CD2 4.38Å; V623-L690 HydrophobicContact CG1-CD2 4.34Å; V623-L690 HydrophobicContact CG2-CD1 4.2Å; V623-L690 HydrophobicContact CG2-CD2 4.15Å; T647-L690 HydrophobicContact CG2-CD1 4.42Å; L649-L690 HydrophobicContact CD2-CB 4.27Å; L649-L690 HydrophobicContact CD2-CD1 3.87Å; L690-E710 WeakPolarHBondContact O-CA 3.32Å; L690-L711 PolarHBondContact N-O 2.82Å; L690-L711 PolarHBondContact O-N 2.71Å; L690-L713 HydrophobicContact CB-CD1 4.23Å; L690-L713 HydrophobicContact CB-CD2 4.07Å; L690-L713 HydrophobicContact CB-CG 4.28Å
691N92.1Very high88.1Confident1 Ų161.7 Ų61.71%0.00528%0.282CS..EExtended strand (participates in β ladder)trans-90.9119.4167.4180-80.8000109.2T647 Y648 L650 E708 E710T647-N691 CarbonylContact C-O 3.59Å; T647-N691 VanDerWaalsContact CA-O 3.3Å; T647-N691 WeakPolarHBondContact CA-O 3.31Å; Y648-N691 PolarHBondContact N-O 2.83Å; Y648-N691 PolarHBondContact O-N 2.89Å; L650-N691 HydrophobicContact CD1-CB 3.76Å; L650-N691 HydrophobicContact CG-CB 4.35Å; N691-E708 PolarHBondContact ND2-OE2 2.9Å; N691-E710 PolarHBondContact ND2-OE2 3.4Å; N691-E710 VanDerWaalsContact ND2-OE2 3.14Å
692L94.4Very high87.8Confident0 Ų065.2 Ų65.20%029%0.293CS..EExtended strand (participates in β ladder)trans-117113.8175.9-175.8156.6000108.6V608 F610 V623 V625 V645 K646 T647 E708 V709V608-L692 HydrophobicContact CG1-CD2 3.95Å; V608-L692 HydrophobicContact CG2-CD2 4.11Å; F610-L692 HydrophobicContact CD1-CD1 3.78Å; F610-L692 HydrophobicContact CD2-CD1 4.17Å; F610-L692 HydrophobicContact CE1-CD1 3.85Å; F610-L692 HydrophobicContact CE2-CD1 4.24Å; F610-L692 HydrophobicContact CG-CD1 3.94Å; F610-L692 HydrophobicContact CZ-CD1 4.07Å; V623-L692 HydrophobicContact CG1-CD1 4.34Å; V625-L692 HydrophobicContact CG2-CD1 4.36Å; V645-L692 HydrophobicContact CG1-CD1 4.18Å; V645-L692 HydrophobicContact CG1-CD2 3.56Å; V645-L692 HydrophobicContact CG1-CG 3.63Å; K646-L692 WeakPolarHBondContact O-CA 3.28Å; T647-L692 HydrophobicContact CG2-CB 3.98Å; T647-L692 HydrophobicContact CG2-CD1 3.83Å; T647-L692 HydrophobicContact CG2-CG 3.72Å; L692-E708 CarbonylContact O-C 3.2Å; L692-E708 VanDerWaalsContact O-CA 3.29Å; L692-E708 WeakPolarHBondContact O-CA 3.4Å; L692-E708 WeakPolarHBondContact O-CB 3.11Å; L692-V709 PolarHBondContact N-O 2.75Å; L692-V709 PolarHBondContact O-N 2.79Å
693S93.9Very high87.8Confident2 Ų264.4 Ų64.41%0.01430%0.295CS..EExtended strand (participates in β ladder)trans-121.3139.7-176.347.30000112.1V645 K646 W695V645-S693 WeakPolarHBondContact CA-O 3.45Å; K646-S693 PolarHBondContact N-O 3.04Å; K646-S693 PolarHBondContact O-N 2.96Å; S693-W695 VanDerWaalsContact CB-NE1 3.3Å; S693-W695 VanDerWaalsContact O-CD1 3.32Å; S693-W695 PolarHBondContact OG-NE1 3.09Å
694V95.4Very high87.8Confident0 Ų059.9 Ų59.90%028%0.277CS..EExtended strand (participates in β ladder)trans-103136.5179.9-167.50000109L631 P643 V645 L706 G707 L731L631-V694 HydrophobicContact CD1-CG1 3.97Å; L631-V694 HydrophobicContact CD2-CG1 4.15Å; P643-V694 HydrophobicContact CB-CG1 4.46Å; V645-V694 HydrophobicContact CG2-CG2 4.27Å; V694-L706 HydrophobicContact CB-CB 4.23Å; V694-L706 HydrophobicContact CG1-CB 4.19Å; V694-L706 HydrophobicContact CG1-CD1 4.31Å; V694-L706 WeakPolarHBondContact O-CA 3.32Å; V694-L706 WeakPolarHBondContact O-CB 3.22Å; V694-L706 PolarHBondContact O-N 2.81Å; V694-G707 PolarHBondContact N-O 2.87Å; V694-L731 HydrophobicContact CB-CD1 4.32Å; V694-L731 HydrophobicContact CG2-CD1 3.95Å; V694-L731 HydrophobicContact CG2-CD2 3.68Å
695W94Very high88Confident26 Ų2656 Ų5610%0.09826%0.261CS..EExtended strand (participates in β ladder)trans-138.7140.5-170.4-65.775.4000111.1F599 P643 Y644 K646 S693 N703 S704 F705F599-W695 HydrophobicContact CE1-CH2 4.16Å; P643-W695 CarbonylContact C-O 3.46Å; P643-W695 VanDerWaalsContact CA-O 3.27Å; P643-W695 WeakPolarHBondContact CA-O 3.43Å; Y644-W695 HydrophobicContact CD1-CB 4.01Å; Y644-W695 WeakPolarHBondContact CD1-O 3.44Å; Y644-W695 HydrophobicContact CE1-CB 3.47Å; Y644-W695 VanDerWaalsContact CE1-CB 3.47Å; Y644-W695 HydrophobicContact CE2-CB 4.16Å; Y644-W695 PolarHBondContact N-O 3.17Å; Y644-W695 PolarHBondContact O-N 2.82Å; K646-W695 HydrophobicContact CD-CD2 4.08Å; K646-W695 HydrophobicContact CD-CG 3.84Å; K646-W695 HydrophobicContact CD-CZ2 4.47Å; K646-W695 VanDerWaalsContact CD-NE1 3.27Å; S693-W695 VanDerWaalsContact CB-NE1 3.3Å; S693-W695 VanDerWaalsContact O-CD1 3.32Å; S693-W695 PolarHBondContact OG-NE1 3.09Å; W695-N703 HydrophobicContact CE3-CB 4.23Å; W695-S704 CarbonylContact C-O 3.6Å; W695-S704 WeakPolarHBondContact CA-O 3.49Å; W695-F705 HydrophobicContact CD2-CD2 4.38Å; W695-F705 AromaticContact CE2-CD2 3.98Å; W695-F705 HydrophobicContact CE3-CB 4.38Å; W695-F705 HydrophobicContact CH2-CD2 4.35Å; W695-F705 AromaticContact CZ2-CD2 4Å; W695-F705 HydrophobicContact CZ2-CD2 4Å; W695-F705 HydrophobicContact CZ3-CB 4.34Å
696H92.2Very high88.3Confident19 Ų1956 Ų569%0.08826%0.26CS..EExtended strand (participates in β ladder)trans-80.6130.2164.6174.338.6000109.9A634 D642 D698 N703 S704 L706A634-H696 HydrophobicContact CB-CB 3.88Å; A634-H696 WeakPolarHBondContact CB-CD2 3.23Å; D642-H696 PolarHBondContact N-CE1 3.25Å; D642-H696 PolarHBondContact N-ND1 2.72Å; D642-H696 PolarHBondContact O-ND1 3.1Å; H696-D698 PolarHBondContact O-N 3.29Å; H696-N703 CarbonylContact O-C 3.39Å; H696-N703 VanDerWaalsContact O-CA 3.26Å; H696-N703 WeakPolarHBondContact O-CA 3.28Å; H696-N703 VanDerWaalsContact O-CB 3.23Å; H696-N703 WeakPolarHBondContact O-CB 3.4Å; H696-S704 PolarHBondContact N-O 2.87Å; H696-S704 PolarHBondContact O-N 2.79Å; H696-L706 HydrophobicContact CB-CD1 4.06Å; H696-L706 HydrophobicContact CB-CD2 4.24Å; H696-L706 HydrophobicContact CB-CG 4.17Å
697R92.7Very high88.8Confident98 Ų9849.9 Ų49.937%0.3723%0.234SC..  trans-84.999.9164.2-175.6175.1174.2-76.5-2.5111.4D642 Y644 V663 T699 N703D642-R697 PolarHBondContact O-N 2.67Å; Y644-R697 HydrophobicContact CD1-CB 4.03Å; Y644-R697 HydrophobicContact CE1-CB 3.95Å; V663-R697 HydrophobicContact CG1-CB 3.84Å; V663-R697 HydrophobicContact CG2-CB 4.39Å; R697-T699 PolarHBondContact NH1-OG1 3.1Å; R697-N703 WeakPolarHBondContact CA-OD1 3.3Å
698D86.8Confident89.2Confident33 Ų3347.3 Ų47.318%0.17622%0.216CC..  trans-73.2158.5160.8-158.8-52000109H696 F700 K701H696-D698 PolarHBondContact O-N 3.29Å; D698-F700 PolarHBondContact OD1-N 3.13Å; D698-K701 HydrophobicContact CB-CB 4.06Å; D698-K701 PolarHBondContact OD1-N 3.34Å; D698-K701 WeakPolarHBondContact OD2-CB 3.31Å; D698-K701 VanDerWaalsContact OD2-CD 3.3Å; D698-K701 WeakPolarHBondContact OD2-CD 3.32Å; D698-K701 VanDerWaalsContact OD2-CG 3.31Å; D698-K701 WeakPolarHBondContact OD2-CG 3.42Å
699T85.9Confident89.5Confident86 Ų8647.7 Ų47.753%0.52822%0.219SC..SBendtrans-106.8-18.6176.6-61.70000112.3R697R697-T699 PolarHBondContact NH1-OG1 3.1Å
700F79.3Confident89.7Confident197 Ų19747.8 Ų47.886%0.86422%0.221SC*.SBendtrans-127.1-4.2-177-57.2-71.6000114D698D698-F700 PolarHBondContact OD1-N 3.13Å
701K79.5Confident89.6Confident162 Ų16249 Ų4970%0.70423%0.227SC*.SBendtrans-126.4179.9175.5-49.4-177.8-168.2170.20112.3D698D698-K701 HydrophobicContact CB-CB 4.06Å; D698-K701 PolarHBondContact OD1-N 3.34Å; D698-K701 WeakPolarHBondContact OD2-CB 3.31Å; D698-K701 VanDerWaalsContact OD2-CD 3.3Å; D698-K701 WeakPolarHBondContact OD2-CD 3.32Å; D698-K701 VanDerWaalsContact OD2-CG 3.31Å; D698-K701 WeakPolarHBondContact OD2-CG 3.42Å
702R79.6Confident89.5Confident136 Ų13651 Ų5151%0.51324%0.238SC..PPolyproline II helixtrans-60.9145.2164.2-61.5-178.1-175-1793109.7D598 S704 L908D598-R702 WeakPolarHBondContact OD2-CD 3.03Å; D598-R702 IonicContact OD2-CZ 2.66Å; D598-R702 IonicContact OD2-NE 3.13Å; D598-R702 IonicContact OD2-NH1 2.76Å; D598-R702 PolarHBondContact OD2-NH1 3.33Å; R702-S704 PolarHBondContact O-N 3.35Å; R702-L908 PolarHBondContact NH1-O 3.17Å; R702-L908 PolarHBondContact NH2-O 3.37Å
703N86.8Confident89.2Confident67 Ų6751 Ų5136%0.35824%0.238SC..PPolyproline II helixtrans-68.1117.9179.6-64.8-57.5000110.3W695 H696 R697W695-N703 HydrophobicContact CE3-CB 4.23Å; H696-N703 CarbonylContact O-C 3.39Å; H696-N703 VanDerWaalsContact O-CA 3.26Å; H696-N703 WeakPolarHBondContact O-CA 3.28Å; H696-N703 VanDerWaalsContact O-CB 3.23Å; H696-N703 WeakPolarHBondContact O-CB 3.4Å; R697-N703 WeakPolarHBondContact CA-OD1 3.3Å
704S86.6Confident88.8Confident36 Ų3657.4 Ų57.425%0.25227%0.268SS..PPolyproline II helixtrans-69.3140.7180-35.50000111.4W695 H696 R702W695-S704 CarbonylContact C-O 3.6Å; W695-S704 WeakPolarHBondContact CA-O 3.49Å; H696-S704 PolarHBondContact N-O 2.87Å; H696-S704 PolarHBondContact O-N 2.79Å; R702-S704 PolarHBondContact O-N 3.35Å
705F89.6Confident88.2Confident11 Ų1163 Ų635%0.04830%0.302CS..EExtended strand (participates in β ladder)trans-78.2138.4171.6177.9-98.7000110.3F599 V604 W695 G707 E708 K734F599-F705 HydrophobicContact CB-CB 4.21Å; F599-F705 HydrophobicContact CB-CD1 4.34Å; F599-F705 HydrophobicContact CB-CG 4.48Å; F599-F705 HydrophobicContact CD1-CB 3.76Å; F599-F705 HydrophobicContact CD1-CD1 4.43Å; F599-F705 HydrophobicContact CD1-CD2 4.2Å; F599-F705 AromaticContact CD1-CG 3.91Å; F599-F705 HydrophobicContact CD1-CG 3.91Å; F599-F705 HydrophobicContact CG-CB 4.38Å; F599-F705 HydrophobicContact CG-CG 4.43Å; V604-F705 HydrophobicContact CG2-CD1 4.16Å; V604-F705 HydrophobicContact CG2-CE1 4.06Å; W695-F705 HydrophobicContact CD2-CD2 4.38Å; W695-F705 AromaticContact CE2-CD2 3.98Å; W695-F705 HydrophobicContact CE3-CB 4.38Å; W695-F705 HydrophobicContact CH2-CD2 4.35Å; W695-F705 AromaticContact CZ2-CD2 4Å; W695-F705 HydrophobicContact CZ2-CD2 4Å; W695-F705 HydrophobicContact CZ3-CB 4.34Å; F705-G707 VanDerWaalsContact CZ-CA 3.44Å; F705-E708 HydrophobicContact CE2-CB 4Å; F705-E708 HydrophobicContact CE2-CG 4.43Å; F705-E708 HydrophobicContact CZ-CB 3.75Å; F705-E708 HydrophobicContact CZ-CG 3.88Å; F705-K734 HydrophobicContact CD1-CB 4.39Å; F705-K734 HydrophobicContact CE1-CB 3.63Å; F705-K734 HydrophobicContact CE2-CB 4.43Å; F705-K734 HydrophobicContact CE2-CD 4.42Å; F705-K734 HydrophobicContact CZ-CB 3.65Å; F705-K734 HydrophobicContact CZ-CD 4.34Å
706L90.9Very high87.7Confident0 Ų063 Ų630%030%0.302CS..EExtended strand (participates in β ladder)trans-116.3-1-179.1-61.3179.3000113.4L602 V604 L631 A632 P643 V694 H696L602-L706 HydrophobicContact CD2-CD2 3.67Å; V604-L706 WeakPolarHBondContact CG1-O 3.24Å; L631-L706 HydrophobicContact CD1-CD1 4.41Å; A632-L706 HydrophobicContact CB-CD2 4.22Å; P643-L706 HydrophobicContact CB-CD1 4.1Å; V694-L706 HydrophobicContact CB-CB 4.23Å; V694-L706 HydrophobicContact CG1-CB 4.19Å; V694-L706 HydrophobicContact CG1-CD1 4.31Å; V694-L706 WeakPolarHBondContact O-CA 3.32Å; V694-L706 WeakPolarHBondContact O-CB 3.22Å; V694-L706 PolarHBondContact O-N 2.81Å; H696-L706 HydrophobicContact CB-CD1 4.06Å; H696-L706 HydrophobicContact CB-CD2 4.24Å; H696-L706 HydrophobicContact CB-CG 4.17Å
707G92Very high87.2Confident0 Ų066 Ų660%032%0.319CS..EExtended strand (participates in β ladder)trans127.9162.6178.500000113.6V694 F705 K732V694-G707 PolarHBondContact N-O 2.87Å; F705-G707 VanDerWaalsContact CZ-CA 3.44Å; G707-K732 WeakPolarHBondContact CA-O 3.33Å
708E93.6Very high86.6Confident23 Ų2362.3 Ų62.311%0.10731%0.305CS..EExtended strand (participates in β ladder)trans-139.6166.3176.873.5-171.7165.600114.1N691 L692 F705 K732 K734N691-E708 PolarHBondContact ND2-OE2 2.9Å; L692-E708 CarbonylContact O-C 3.2Å; L692-E708 VanDerWaalsContact O-CA 3.29Å; L692-E708 WeakPolarHBondContact O-CA 3.4Å; L692-E708 WeakPolarHBondContact O-CB 3.11Å; F705-E708 HydrophobicContact CE2-CB 4Å; F705-E708 HydrophobicContact CE2-CG 4.43Å; F705-E708 HydrophobicContact CZ-CB 3.75Å; F705-E708 HydrophobicContact CZ-CG 3.88Å; E708-K732 PolarHBondContact N-O 2.82Å; E708-K732 VanDerWaalsContact N-O 3.07Å; E708-K732 PolarHBondContact O-N 3.44Å; E708-K734 WeakPolarHBondContact OE1-CD 3.33Å; E708-K734 VanDerWaalsContact OE1-CE 3.29Å; E708-K734 WeakPolarHBondContact OE1-CE 3.21Å; E708-K734 WeakPolarHBondContact OE1-CG 3.44Å; E708-K734 IonicContact OE1-NZ 3.32Å; E708-K734 PolarHBondContact OE1-NZ 3.03Å; E708-K734 IonicContact OE2-NZ 2.8Å; E708-K734 PolarHBondContact OE2-NZ 3.22Å
709V93.5Very high85.9Confident11 Ų1166.4 Ų66.47%0.06733%0.327CS..EExtended strand (participates in β ladder)trans-130.6132171.5-175.40000106.6V608 F610 L692 L711 Y729 L731V608-V709 HydrophobicContact CG1-CG2 3.64Å; F610-V709 HydrophobicContact CE1-CG1 4.34Å; F610-V709 HydrophobicContact CZ-CG1 4.32Å; L692-V709 PolarHBondContact N-O 2.75Å; L692-V709 PolarHBondContact O-N 2.79Å; V709-L711 HydrophobicContact CG1-CD2 4.35Å; V709-L711 HydrophobicContact CG1-CG 4.3Å; V709-Y729 HydrophobicContact CG1-CD1 3.95Å; V709-Y729 HydrophobicContact CG1-CG 4.01Å; V709-L731 HydrophobicContact CG2-CD2 3.96Å
710E92.5Very high85.5Confident96 Ų9663.9 Ų63.945%0.44931%0.312SS..EExtended strand (participates in β ladder)trans-115.4134.3169.2-166.8155.5114.400109.1K689 L690 N691K689-E710 HydrophobicContact CB-CG 4.27Å; L690-E710 WeakPolarHBondContact O-CA 3.32Å; N691-E710 PolarHBondContact ND2-OE2 3.4Å; N691-E710 VanDerWaalsContact ND2-OE2 3.14Å
711L90.4Very high85.1Confident24 Ų2463.1 Ų63.113%0.12631%0.309CS..EExtended strand (participates in β ladder)trans-124.9129.3175.5-64.8179.8000109.2F610 L612 K689 L690 V709 W716 Y729F610-L711 HydrophobicContact CE2-CD1 3.62Å; F610-L711 HydrophobicContact CZ-CD1 3.54Å; F610-L711 HydrophobicContact CZ-CG 4.32Å; L612-L711 HydrophobicContact CD1-CD1 4.01Å; K689-L711 CarbonylContact C-O 3.54Å; K689-L711 WeakPolarHBondContact CA-O 3.43Å; L690-L711 PolarHBondContact N-O 2.82Å; L690-L711 PolarHBondContact O-N 2.71Å; V709-L711 HydrophobicContact CG1-CD2 4.35Å; V709-L711 HydrophobicContact CG1-CG 4.3Å; L711-W716 HydrophobicContact CD1-CE3 4.32Å; L711-W716 HydrophobicContact CD1-CH2 4.34Å; L711-W716 HydrophobicContact CD1-CZ3 3.78Å; L711-Y729 HydrophobicContact CD1-CE1 4.22Å; L711-Y729 HydrophobicContact CD2-CD1 4.22Å; L711-Y729 HydrophobicContact CD2-CE1 3.73Å
712D89.7Confident84.6Confident45 Ų4561.6 Ų61.624%0.24130%0.304CS..EExtended strand (participates in β ladder)trans-76.1132.3169.2-150.2-54000109.9K689 E714K689-D712 WeakPolarHBondContact CD-OD2 3.29Å; K689-D712 WeakPolarHBondContact CE-OD2 3.43Å; K689-D712 IonicContact NZ-OD2 2.68Å; K689-D712 PolarHBondContact NZ-OD2 2.85Å; K689-D712 VanDerWaalsContact NZ-OD2 3.09Å; D712-E714 WeakPolarHBondContact OD1-CB 3.28Å; D712-E714 PolarHBondContact OD1-N 2.93Å
713L88.5Confident84.2Confident0 Ų056.1 Ų56.10%029%0.285CS..SBendtrans-97-5.4-178.4-56-176.2000112.5L612 L621 L649 L685 Q688 L690 W718L612-L713 HydrophobicContact CD1-CD2 4.06Å; L621-L713 HydrophobicContact CD2-CD1 4.16Å; L649-L713 HydrophobicContact CD2-CD1 3.78Å; L685-L713 HydrophobicContact CD2-CD1 3.96Å; L685-L713 VanDerWaalsContact O-CB 3.3Å; L685-L713 WeakPolarHBondContact O-CB 3.23Å; Q688-L713 HydrophobicContact CB-CD1 4.24Å; Q688-L713 WeakPolarHBondContact O-CB 3.39Å; Q688-L713 PolarHBondContact O-N 3.33Å; L690-L713 HydrophobicContact CB-CD1 4.23Å; L690-L713 HydrophobicContact CB-CD2 4.07Å; L690-L713 HydrophobicContact CB-CG 4.28Å; L713-W718 HydrophobicContact CB-CZ2 4.11Å; L713-W718 HydrophobicContact CD2-CH2 4.25Å; L713-W718 HydrophobicContact CD2-CZ2 4.23Å
714E85.1Confident83.6Confident135 Ų13555.6 Ų55.663%0.63128%0.28SS*.SBendtrans-70.5-51.6166.8-170.5175.2-174.800110.8K686 D712 W716K686-E714 WeakPolarHBondContact O-CB 3.47Å; D712-E714 WeakPolarHBondContact OD1-CB 3.28Å; D712-E714 PolarHBondContact OD1-N 2.93Å; E714-W716 PolarHBondContact O-N 2.89Å
715T82.5Confident83.3Confident118 Ų11858.3 Ų58.372%0.72429%0.289SS*.SBendtrans-80.4-0.7-178.663.90000113.6D717T715-D717 PolarHBondContact O-N 2.88Å
716W83.7Confident83.3Confident26 Ų2659.7 Ų59.710%0.09830%0.296CS..  trans-78.4111.9-179-172.7-90.9000110.9L612 L711 E714 W718 N723 Y729L612-W716 HydrophobicContact CB-CZ2 3.92Å; L612-W716 HydrophobicContact CD1-CD2 4.16Å; L612-W716 HydrophobicContact CD1-CE3 4.4Å; L612-W716 HydrophobicContact CD1-CH2 4.15Å; L612-W716 HydrophobicContact CD1-CZ2 3.88Å; L612-W716 HydrophobicContact CD1-CZ3 4.4Å; L612-W716 HydrophobicContact CG-CH2 4.47Å; L612-W716 HydrophobicContact CG-CZ2 4.08Å; L711-W716 HydrophobicContact CD1-CE3 4.32Å; L711-W716 HydrophobicContact CD1-CH2 4.34Å; L711-W716 HydrophobicContact CD1-CZ3 3.78Å; E714-W716 PolarHBondContact O-N 2.89Å; W716-W718 HydrophobicContact CB-CZ2 4.31Å; W716-W718 AromaticContact CD1-CD2 3.62Å; W716-W718 AromaticContact CD1-CE2 3.64Å; W716-W718 AromaticContact CD1-CE3 3.77Å; W716-W718 AromaticContact CD1-CH2 3.95Å; W716-W718 AromaticContact CD1-CZ2 3.81Å; W716-W718 AromaticContact CD1-CZ3 3.94Å; W716-W718 HydrophobicContact CG-CZ2 4.3Å; W716-W718 PolarHBondContact O-N 2.9Å; W716-W718 VanDerWaalsContact O-N 3.13Å; W716-W718 PolarHBondContact O-NE1 3.08Å; W716-W718 VanDerWaalsContact O-NE1 3.13Å; W716-N723 HydrophobicContact CH2-CB 4.33Å; W716-N723 HydrophobicContact CZ2-CB 3.63Å; W716-N723 WeakPolarHBondContact CZ2-O 3.49Å; W716-Y729 VanDerWaalsContact CH2-OH 3.3Å; W716-Y729 WeakPolarHBondContact CH2-OH 3.4Å
717D81.7Confident83.3Confident82 Ų8262.8 Ų62.844%0.43931%0.31SS..  trans-67.8108.7170.9174.1-4.2000110T715 D719 S720 N723T715-D717 PolarHBondContact O-N 2.88Å; D717-D719 PolarHBondContact OD1-N 2.75Å; D717-S720 VanDerWaalsContact CG-CB 3.42Å; D717-S720 PolarHBondContact OD1-N 2.78Å; D717-S720 WeakPolarHBondContact OD2-CB 3.12Å; D717-N723 WeakPolarHBondContact O-CB 3.14Å; D717-N723 PolarHBondContact O-ND2 3.07Å
718W80.2Confident83.4Confident21 Ų2168 Ų688%0.0833%0.329CS..SBendtrans-79.7-16.9-177.4-66.294.6000114L621 L685 L713 W716 K724L621-W718 HydrophobicContact CD1-CH2 3.54Å; L621-W718 HydrophobicContact CD1-CZ3 3.59Å; L685-W718 HydrophobicContact CB-CZ2 4.36Å; L685-W718 HydrophobicContact CD1-CH2 4.13Å; L685-W718 HydrophobicContact CD1-CZ2 4.17Å; L713-W718 HydrophobicContact CB-CZ2 4.11Å; L713-W718 HydrophobicContact CD2-CH2 4.25Å; L713-W718 HydrophobicContact CD2-CZ2 4.23Å; W716-W718 HydrophobicContact CB-CZ2 4.31Å; W716-W718 AromaticContact CD1-CD2 3.62Å; W716-W718 AromaticContact CD1-CE2 3.64Å; W716-W718 AromaticContact CD1-CE3 3.77Å; W716-W718 AromaticContact CD1-CH2 3.95Å; W716-W718 AromaticContact CD1-CZ2 3.81Å; W716-W718 AromaticContact CD1-CZ3 3.94Å; W716-W718 HydrophobicContact CG-CZ2 4.3Å; W716-W718 PolarHBondContact O-N 2.9Å; W716-W718 VanDerWaalsContact O-N 3.13Å; W716-W718 PolarHBondContact O-NE1 3.08Å; W716-W718 VanDerWaalsContact O-NE1 3.13Å; W718-K724 WeakPolarHBondContact O-CE 3.38Å; W718-K724 PolarHBondContact O-NZ 2.61Å
719D73.4Confident83.5Confident119 Ų11968.5 Ų68.564%0.63633%0.331SS*.SBendtrans-109.2-19.9-167.6-58.7-47000111.6R682 D717 K721R682-D719 IonicContact NH1-OD1 3.94Å; D717-D719 PolarHBondContact OD1-N 2.75Å; D719-K721 PolarHBondContact O-N 2.91Å
720S75.9Confident83.6Confident32 Ų3272.1 Ų72.122%0.22435%0.354CS..  trans-58.9118.3166.9169.30000112.7D717 Q722 N723D717-S720 VanDerWaalsContact CG-CB 3.42Å; D717-S720 PolarHBondContact OD1-N 2.78Å; D717-S720 WeakPolarHBondContact OD2-CB 3.12Å; S720-Q722 PolarHBondContact O-N 2.99Å; S720-Q722 PolarHBondContact OG-N 3.13Å; S720-N723 PolarHBondContact O-N 3.25Å
721K71.2Confident83.7Confident181 Ų18168.3 Ų68.379%0.78734%0.337SS*.THydrogen-bonded Turntrans-57.4-10.8171.5-63.7180-178174.10114D719 Q725D719-K721 PolarHBondContact O-N 2.91Å; K721-Q725 VanDerWaalsContact O-CG 3.22Å; K721-Q725 WeakPolarHBondContact O-CG 3.28Å; K721-Q725 PolarHBondContact O-NE2 3.4Å
722Q69.5Low83.7Confident130 Ų13074.1 Ų74.161%0.60736%0.361SS*.THydrogen-bonded Turntrans-84.4-36.1173.5-59.1-172.78.200112.4S720 K724 Q725 K727S720-Q722 PolarHBondContact O-N 2.99Å; S720-Q722 PolarHBondContact OG-N 3.13Å; Q722-K724 VanDerWaalsContact C-N 3.32Å; Q722-K724 PolarHBondContact O-N 3.02Å; Q722-Q725 WeakPolarHBondContact O-CB 3.36Å; Q722-Q725 PolarHBondContact O-N 3.02Å; Q722-K727 VanDerWaalsContact O-CE 3.3Å; Q722-K727 WeakPolarHBondContact O-CE 3.01Å
723N70.3Confident83.4Confident22 Ų2278.5 Ų78.512%0.11837%0.374CS..THydrogen-bonded Turntrans-72.9-26-177.1-79.3-7.1000112.8W716 D717 S720 Q725 K727W716-N723 HydrophobicContact CH2-CB 4.33Å; W716-N723 HydrophobicContact CZ2-CB 3.63Å; W716-N723 WeakPolarHBondContact CZ2-O 3.49Å; D717-N723 WeakPolarHBondContact O-CB 3.14Å; D717-N723 PolarHBondContact O-ND2 3.07Å; S720-N723 PolarHBondContact O-N 3.25Å; N723-Q725 PolarHBondContact O-N 2.76Å; N723-K727 PolarHBondContact OD1-NZ 2.8Å
724K74.9Confident82.5Confident55 Ų5580.2 Ų80.224%0.23938%0.381CS..THydrogen-bonded Turntrans-73.4-8.1172.4-53.6-162-179.7-145.20113.9N160 D613 W718 Q722N160-K724 PolarHBondContact ND2-O 3.1Å; D613-K724 WeakPolarHBondContact OD1-CD 3.32Å; D613-K724 WeakPolarHBondContact OD1-CE 3.12Å; D613-K724 IonicContact OD1-NZ 3.23Å; D613-K724 PolarHBondContact OD1-NZ 3.32Å; W718-K724 WeakPolarHBondContact O-CE 3.38Å; W718-K724 PolarHBondContact O-NZ 2.61Å; Q722-K724 VanDerWaalsContact C-N 3.32Å; Q722-K724 PolarHBondContact O-N 3.02Å
725Q80.7Confident80.9Confident94 Ų9479 Ų7944%0.43938%0.384SS..SBendtrans-87.3159.6178.6-45.5-167.320.800111.9K721 Q722 N723 K727K721-Q725 VanDerWaalsContact O-CG 3.22Å; K721-Q725 WeakPolarHBondContact O-CG 3.28Å; K721-Q725 PolarHBondContact O-NE2 3.4Å; Q722-Q725 WeakPolarHBondContact O-CB 3.36Å; Q722-Q725 PolarHBondContact O-N 3.02Å; N723-Q725 PolarHBondContact O-N 2.76Å; Q725-K727 PolarHBondContact O-N 3.44Å
726L89.5Confident79.3Confident39 Ų3976.3 Ų76.320%0.20437%0.373CS..  trans-66.9106.5174.9-8666.3000110.3N160 Q609 F610 A611 F624 A626N160-L726 HydrophobicContact CB-CD1 3.42Å; N160-L726 VanDerWaalsContact CB-CD1 3.42Å; N160-L726 WeakPolarHBondContact OD1-CD1 3.24Å; Q609-L726 HydrophobicContact CG-CB 3.9Å; Q609-L726 HydrophobicContact CG-CD2 4.23Å; Q609-L726 HydrophobicContact CG-CG 4.33Å; F610-L726 WeakPolarHBondContact O-CA 3.37Å; A611-L726 HydrophobicContact CB-CD1 4.04Å; F624-L726 HydrophobicContact CD1-CD1 3.88Å; F624-L726 HydrophobicContact CD1-CG 4.34Å; F624-L726 HydrophobicContact CE1-CD1 3.95Å; F624-L726 HydrophobicContact CE1-CD2 4.15Å; F624-L726 HydrophobicContact CE1-CG 4.33Å; A626-L726 HydrophobicContact CB-CD2 3.49Å; A626-L726 VanDerWaalsContact CB-CD2 3.49Å; A626-L726 HydrophobicContact CB-CG 4.22Å
727K90.9Very high77.3Confident66 Ų6679.8 Ų79.829%0.28740%0.399SS..EExtended strand (participates in β ladder)trans-97.4148173-71.5-177.7174-174.10110.3Q609 F610 Q722 N723 Q725 Y729Q609-K727 WeakPolarHBondContact CA-O 3.16Å; F610-K727 PolarHBondContact N-O 2.96Å; F610-K727 VanDerWaalsContact N-O 3.15Å; F610-K727 PolarHBondContact O-N 3.01Å; Q722-K727 VanDerWaalsContact O-CE 3.3Å; Q722-K727 WeakPolarHBondContact O-CE 3.01Å; N723-K727 PolarHBondContact OD1-NZ 2.8Å; Q725-K727 PolarHBondContact O-N 3.44Å; K727-Y729 HydrophobicContact CB-CD2 4.37Å; K727-Y729 HydrophobicContact CB-CE2 3.53Å
728W94.5Very high74.9Confident110 Ų11081.2 Ų81.242%0.41741%0.411SS..EExtended strand (participates in β ladder)trans-93131.3172.4-78.8101.5000109.7Q609 Q627 K629Q609-W728 HydrophobicContact CB-CD2 3.72Å; Q609-W728 HydrophobicContact CB-CE3 3.71Å; Q609-W728 HydrophobicContact CB-CG 4.42Å; Q609-W728 HydrophobicContact CB-CH2 3.83Å; Q609-W728 HydrophobicContact CB-CZ2 3.83Å; Q609-W728 HydrophobicContact CB-CZ3 3.78Å; Q609-W728 HydrophobicContact CG-CD2 3.88Å; Q609-W728 HydrophobicContact CG-CE3 4.38Å; Q609-W728 HydrophobicContact CG-CG 4.15Å; Q609-W728 HydrophobicContact CG-CZ2 4.14Å; Q627-W728 HydrophobicContact CG-CH2 3.88Å; Q627-W728 HydrophobicContact CG-CZ2 4.18Å; K629-W728 HydrophobicContact CB-CH2 3.7Å; K629-W728 HydrophobicContact CB-CZ3 3.7Å
729Y94.8Very high72.7Confident33 Ų3385.3 Ų85.313%0.12945%0.449CS..EExtended strand (participates in β ladder)trans-121.3125.9178.2-64.1-88.8000109.6S607 V608 F610 V709 L711 W716 K727S607-Y729 CarbonylContact C-O 3.34Å; S607-Y729 VanDerWaalsContact CA-O 3.24Å; S607-Y729 WeakPolarHBondContact CA-O 3.43Å; S607-Y729 WeakPolarHBondContact CB-O 3.47Å; V608-Y729 PolarHBondContact N-O 3.44Å; V608-Y729 PolarHBondContact O-N 2.91Å; F610-Y729 AromaticContact CD1-CD2 3.62Å; F610-Y729 HydrophobicContact CD1-CD2 3.62Å; F610-Y729 HydrophobicContact CD1-CE2 4.05Å; F610-Y729 HydrophobicContact CD2-CE2 4.47Å; F610-Y729 AromaticContact CE1-CD2 3.19Å; F610-Y729 HydrophobicContact CE1-CD2 3.19Å; F610-Y729 AromaticContact CE1-CE2 3.69Å; F610-Y729 HydrophobicContact CE1-CE2 3.69Å; F610-Y729 AromaticContact CE1-CG 3.75Å; F610-Y729 HydrophobicContact CE1-CG 3.75Å; F610-Y729 HydrophobicContact CE2-CD2 4.46Å; F610-Y729 HydrophobicContact CE2-CE2 4.13Å; F610-Y729 HydrophobicContact CG-CD2 4.43Å; F610-Y729 HydrophobicContact CG-CE2 4.44Å; F610-Y729 AromaticContact CZ-CD2 3.69Å; F610-Y729 HydrophobicContact CZ-CD2 3.69Å; F610-Y729 AromaticContact CZ-CE2 3.74Å; F610-Y729 HydrophobicContact CZ-CE2 3.74Å; F610-Y729 HydrophobicContact CZ-CG 4.2Å; V709-Y729 HydrophobicContact CG1-CD1 3.95Å; V709-Y729 HydrophobicContact CG1-CG 4.01Å; L711-Y729 HydrophobicContact CD1-CE1 4.22Å; L711-Y729 HydrophobicContact CD2-CD1 4.22Å; L711-Y729 HydrophobicContact CD2-CE1 3.73Å; W716-Y729 VanDerWaalsContact CH2-OH 3.3Å; W716-Y729 WeakPolarHBondContact CH2-OH 3.4Å; K727-Y729 HydrophobicContact CB-CD2 4.37Å; K727-Y729 HydrophobicContact CB-CE2 3.53Å
730P95.7Very high70.8Confident86 Ų8686.7 Ų86.756%0.55846%0.455SS*.EExtended strand (participates in β ladder)trans-68.6137.4174.529.6-33.8000109.9
731L94.7Very high69Low16 Ų1694 Ų948%0.08449%0.486CS..PPolyproline II helixtrans-77129.9177.5-64.6178.2000110.6V604 G606 V608 L631 V694 V709V604-L731 HydrophobicContact CG1-CB 3.89Å; G606-L731 WeakPolarHBondContact O-CB 3.42Å; G606-L731 PolarHBondContact O-N 2.87Å; V608-L731 HydrophobicContact CB-CD2 4.16Å; V608-L731 HydrophobicContact CG1-CD2 3.71Å; L631-L731 HydrophobicContact CD2-CD1 3.31Å; V694-L731 HydrophobicContact CB-CD1 4.32Å; V694-L731 HydrophobicContact CG2-CD1 3.95Å; V694-L731 HydrophobicContact CG2-CD2 3.68Å; V709-L731 HydrophobicContact CG2-CD2 3.96Å
732K91.2Very high67.8Low146 Ų14692.3 Ų92.364%0.63549%0.491SS*.BIsolated β-bridgetrans-95.6146.1176.6-63.2-178179.2-179.90110.8G707 E708G707-K732 WeakPolarHBondContact CA-O 3.33Å; E708-K732 PolarHBondContact N-O 2.82Å; E708-K732 VanDerWaalsContact N-O 3.07Å; E708-K732 PolarHBondContact O-N 3.44Å
733R83.6Confident67.1Low138 Ų13892 Ų9252%0.52149%0.489SS..PPolyproline II helixtrans-57.3144.5160.7-83-172.3170.998.7-8.4108.3E603 V604 T735E603-R733 IonicContact OE1-CZ 2.89Å; E603-R733 IonicContact OE1-NH1 3.83Å; E603-R733 PolarHBondContact OE1-NH1 2.8Å; E603-R733 IonicContact OE1-NH2 3.75Å; E603-R733 PolarHBondContact OE1-NH2 3.06Å; V604-R733 HydrophobicContact CB-CG 3.8Å; V604-R733 HydrophobicContact CG2-CG 4.01Å; R733-T735 PolarHBondContact O-N 3.27Å
734K68.6Low66.9Low35 Ų3595.8 Ų95.815%0.15251%0.51CS..  trans-80.397.7171.1-171.7145.7-163.61200109.1V594 F599 F705 E708 A736V594-K734 WeakPolarHBondContact O-CE 3.36Å; F599-K734 HydrophobicContact CD2-CB 3.96Å; F599-K734 HydrophobicContact CD2-CD 4.24Å; F599-K734 HydrophobicContact CD2-CG 3.98Å; F599-K734 HydrophobicContact CE1-CD 4.1Å; F599-K734 HydrophobicContact CE2-CB 4.13Å; F599-K734 HydrophobicContact CE2-CD 3.58Å; F599-K734 HydrophobicContact CE2-CG 3.64Å; F599-K734 HydrophobicContact CG-CB 4.36Å; F599-K734 HydrophobicContact CZ-CD 3.52Å; F599-K734 HydrophobicContact CZ-CG 4.12Å; F705-K734 HydrophobicContact CD1-CB 4.39Å; F705-K734 HydrophobicContact CE1-CB 3.63Å; F705-K734 HydrophobicContact CE2-CB 4.43Å; F705-K734 HydrophobicContact CE2-CD 4.42Å; F705-K734 HydrophobicContact CZ-CB 3.65Å; F705-K734 HydrophobicContact CZ-CD 4.34Å; E708-K734 WeakPolarHBondContact OE1-CD 3.33Å; E708-K734 VanDerWaalsContact OE1-CE 3.29Å; E708-K734 WeakPolarHBondContact OE1-CE 3.21Å; E708-K734 WeakPolarHBondContact OE1-CG 3.44Å; E708-K734 IonicContact OE1-NZ 3.32Å; E708-K734 PolarHBondContact OE1-NZ 3.03Å; E708-K734 IonicContact OE2-NZ 2.8Å; E708-K734 PolarHBondContact OE2-NZ 3.22Å; K734-A736 PolarHBondContact O-N 2.99Å
735T52.2Low67.3Low111 Ų11194.3 Ų94.368%0.68150%0.503SS*.  trans-63.2113.9164.9-47.60000106.7R733R733-T735 PolarHBondContact O-N 3.27Å
736A47.3Very low67.7Low60 Ų6089.9 Ų89.950%0.49648%0.482SS..  trans-56.6137.7163.500000107.2K734 V738K734-A736 PolarHBondContact O-N 2.99Å; A736-V738 PolarHBondContact O-N 2.94Å
737P41.6Very low68Low99 Ų9992 Ų9264%0.64349%0.491SS*.  trans-59.6108.7-173.723.3-32.9000109.9
738V32.9Very low68.3Low113 Ų11388.9 Ų88.969%0.68548%0.478SS*.  trans-50.1141.6154.4178.80000106.1A736 L740A736-V738 PolarHBondContact O-N 2.94Å; V738-L740 PolarHBondContact O-N 3.05Å
739A33.7Very low68.5Low107 Ų10786.5 Ų86.588%0.88447%0.47SS*.SBendtrans-69.962-16600000113.6
740L33.5Very low68.6Low147 Ų14785 Ų8577%0.7746%0.464SS*.  trans-157.263.5-164.8-157.588.5000110.2V738V738-L740 PolarHBondContact O-N 3.05Å
741E37.5Very low68.7Low186 Ų18680.9 Ų80.987%0.86944%0.438SS*.  -157.5134.7124.7-79.6-135.2166.300108.1E743E741-E743 PolarHBondContact O-N 3.44Å
742T46.5Very low68.9Low146 Ų14680.1 Ų80.190%0.89643%0.434SS*.  trans-81.366.7-168.6-43.40000111.6N744T742-N744 VanDerWaalsContact C-N 3.33Å; T742-N744 PolarHBondContact O-N 3.17Å
743E55.3Low69.1Low122 Ų12274.5 Ų74.557%0.5741%0.41SS*.  trans-66.891.8171.1-164.7-174.1-125.500108.7E741 R745E741-E743 PolarHBondContact O-N 3.44Å; E743-R745 WeakPolarHBondContact O-CG 3.35Å; E743-R745 PolarHBondContact O-N 2.87Å; E743-R745 IonicContact OE2-CZ 3.73Å; E743-R745 IonicContact OE2-NE 3.53Å; E743-R745 PolarHBondContact OE2-NE 3.01Å; E743-R745 IonicContact OE2-NH2 3.52Å; E743-R745 PolarHBondContact OE2-NH2 3.48Å
744N66.1Low69.7Low103 Ų10368.7 Ų68.755%0.55139%0.388SS*.  trans-57.1109.9-173.9-1742.5000110.9T742 G746T742-N744 VanDerWaalsContact C-N 3.33Å; T742-N744 PolarHBondContact O-N 3.17Å; N744-G746 VanDerWaalsContact C-N 3.34Å; N744-G746 WeakPolarHBondContact OD1-CA 3.23Å; N744-G746 PolarHBondContact OD1-N 3.22Å
745R82Confident70.9Confident23 Ų2368.6 Ų68.69%0.08739%0.39CS..  trans-93.76.7177.4-59.3-52.8-171.970.46.2112.9E743 P781 L853 L900 M902E743-R745 WeakPolarHBondContact O-CG 3.35Å; E743-R745 PolarHBondContact O-N 2.87Å; E743-R745 IonicContact OE2-CZ 3.73Å; E743-R745 IonicContact OE2-NE 3.53Å; E743-R745 PolarHBondContact OE2-NE 3.01Å; E743-R745 IonicContact OE2-NH2 3.52Å; E743-R745 PolarHBondContact OE2-NH2 3.48Å; R745-P781 WeakPolarHBondContact O-CD 3.33Å; R745-L853 PolarHBondContact NH1-O 2.7Å; R745-L900 HydrophobicContact CB-CB 3.75Å; R745-L900 WeakPolarHBondContact CB-O 3.39Å; R745-L900 WeakPolarHBondContact O-CD1 3.49Å; R745-M902 PolarHBondContact NH1-SD 3.37Å; R745-M902 PolarHBondContact NH2-SD 3.44Å
746G90.3Very high72.7Confident1 Ų165.4 Ų65.41%0.0137%0.372CS..  trans79.9-178.3-165.900000112.4N744 L778 D779 L900N744-G746 VanDerWaalsContact C-N 3.34Å; N744-G746 WeakPolarHBondContact OD1-CA 3.23Å; N744-G746 PolarHBondContact OD1-N 3.22Å; G746-L778 CarbonylContact C-O 3.59Å; G746-L778 WeakPolarHBondContact CA-O 3.26Å; G746-D779 WeakPolarHBondContact CA-O 3.16Å; G746-D779 PolarHBondContact N-O 2.68Å; G746-L900 VanDerWaalsContact O-CB 3.29Å; G746-L900 WeakPolarHBondContact O-CB 3.29Å; G746-L900 PolarHBondContact O-N 2.96Å
747E95.6Very high74.2Confident84 Ų8467 Ų6739%0.39337%0.369SS..EExtended strand (participates in β ladder)trans-121.2157.5-179.1-60.8175.2176.900110C777 L778 T897 L898E747-C777 CarbonylContact O-C 3.49Å; E747-C777 WeakPolarHBondContact O-CA 3Å; E747-C777 VanDerWaalsContact O-CB 3.28Å; E747-C777 WeakPolarHBondContact O-CB 3.46Å; E747-L778 HydrophobicContact CB-CB 4.43Å; E747-L778 PolarHBondContact N-O 2.87Å; E747-L778 PolarHBondContact O-N 2.79Å; E747-T897 HydrophobicContact CB-CG2 3.72Å; E747-T897 HydrophobicContact CG-CG2 4.36Å; E747-T897 WeakPolarHBondContact OE2-CG2 3.47Å; E747-L898 WeakPolarHBondContact CA-O 3.43Å
748M97.1Very high75.3Confident0 Ų067.3 Ų67.30%037%0.371CS..EExtended strand (participates in β ladder)trans-120.8128.8167.6-179.6-176.4-59.400110.2L750 V774 V792 L840 V842 L856 T897 L898 L900M748-L750 HydrophobicContact CG-CD2 3.97Å; M748-L750 HydrophobicContact SD-CD2 3.9Å; M748-V774 HydrophobicContact SD-CG1 4.08Å; M748-V792 HydrophobicContact CE-CG1 3.83Å; M748-V792 HydrophobicContact CE-CG2 3.8Å; M748-L840 HydrophobicContact SD-CB 4.46Å; M748-L840 HydrophobicContact SD-CD1 4Å; M748-V842 HydrophobicContact CE-CG2 3.39Å; M748-L856 HydrophobicContact CB-CD1 4.06Å; M748-L856 HydrophobicContact SD-CD1 4.29Å; M748-T897 WeakPolarHBondContact O-CA 3.33Å; M748-L898 PolarHBondContact N-O 3.48Å; M748-L898 PolarHBondContact O-N 3.01Å; M748-L900 HydrophobicContact CB-CD2 4.04Å; M748-L900 HydrophobicContact CB-CG 4.43Å; M748-L900 HydrophobicContact CE-CD2 4.24Å
749K97.9Very high76.4Confident61 Ų6167.6 Ų67.627%0.26538%0.378SS..EExtended strand (participates in β ladder)trans-99.8124.9172.6-169-170.6-162.31780109.5K775 E776 E895 A896K749-K775 WeakPolarHBondContact O-CB 3.22Å; K749-K775 PolarHBondContact O-N 2.83Å; K749-E776 HydrophobicContact CB-CG 3.84Å; K749-E776 HydrophobicContact CD-CG 3.88Å; K749-E776 WeakPolarHBondContact CD-OE1 3.42Å; K749-E776 PolarHBondContact N-O 2.91Å; K749-E776 IonicContact NZ-OE1 3.09Å; K749-E776 PolarHBondContact NZ-OE1 3.09Å; K749-E776 PolarHBondContact O-N 3.48Å; K749-E895 WeakPolarHBondContact CE-OE1 3.22Å; K749-A896 WeakPolarHBondContact CA-O 3.48Å
750L98Very high77.3Confident0 Ų068.1 Ų68.10%037%0.372CS..EExtended strand (participates in β ladder)trans-148.6162-176.168.4114.9000111.4M748 L752 W773 L840 L856 I858 L882 E895 A896 L898M748-L750 HydrophobicContact CG-CD2 3.97Å; M748-L750 HydrophobicContact SD-CD2 3.9Å; L750-L752 HydrophobicContact CD1-CD2 3.65Å; L750-L752 HydrophobicContact CD1-CG 3.9Å; L750-W773 CarbonylContact C-O 3.5Å; L750-W773 VanDerWaalsContact CA-O 3.23Å; L750-W773 WeakPolarHBondContact CA-O 3.39Å; L750-W773 WeakPolarHBondContact CB-O 3.41Å; L750-L840 HydrophobicContact CD1-CD1 4.4Å; L750-L840 HydrophobicContact CD2-CD1 4.07Å; L750-L856 HydrophobicContact CD2-CD1 3.58Å; L750-I858 HydrophobicContact CD1-CD1 3.76Å; L750-I858 HydrophobicContact CD2-CD1 3.97Å; L750-L882 HydrophobicContact CD1-CD2 3.95Å; L750-L882 HydrophobicContact CG-CD2 4.45Å; L750-E895 WeakPolarHBondContact O-CA 3.36Å; L750-A896 PolarHBondContact N-O 3.11Å; L750-A896 PolarHBondContact O-N 3.45Å; L750-A896 VanDerWaalsContact O-N 3.08Å; L750-A896 VanDerWaalsContact O-O 3.12Å; L750-L898 HydrophobicContact CD2-CD1 4.41Å
751A97.9Very high78.4Confident1 Ų164.6 Ų64.61%0.00837%0.372CS..EExtended strand (participates in β ladder)trans-126.9147.3169.400000110.9W773 W893 V894 E895A751-W773 HydrophobicContact CB-CB 4.48Å; A751-W773 HydrophobicContact CB-CE3 4.19Å; A751-W773 PolarHBondContact N-O 2.65Å; A751-W773 PolarHBondContact O-N 2.88Å; A751-W893 HydrophobicContact CB-CE3 3.65Å; A751-W893 HydrophobicContact CB-CZ3 4.21Å; A751-W893 WeakPolarHBondContact O-CZ3 3.37Å; A751-V894 CarbonylContact C-O 3.52Å; A751-V894 WeakPolarHBondContact CA-O 3.47Å; A751-V894 WeakPolarHBondContact CB-O 3.49Å; A751-E895 HydrophobicContact CB-CB 4.06Å
752L97.6Very high78.9Confident0 Ų065.4 Ų65.40%037%0.372CS..EExtended strand (participates in β ladder)trans-118.2151.1175.9-57.7-174.5000110.4L750 H771 I772 I858 L882 W883 M886 W893 V894L750-L752 HydrophobicContact CD1-CD2 3.65Å; L750-L752 HydrophobicContact CD1-CG 3.9Å; L752-H771 WeakPolarHBondContact CA-O 3.36Å; L752-I772 HydrophobicContact CD2-CB 4.14Å; L752-I772 HydrophobicContact CD2-CG1 3.84Å; L752-I772 HydrophobicContact CD2-CG2 3.93Å; L752-I858 HydrophobicContact CD1-CG2 3.94Å; L752-L882 HydrophobicContact CD1-CD2 4.13Å; L752-L882 HydrophobicContact CD1-CG 4.06Å; L752-L882 HydrophobicContact CG-CD2 4.31Å; L752-L882 HydrophobicContact CG-CG 4.44Å; L752-W883 HydrophobicContact CD1-CE3 3.85Å; L752-W883 HydrophobicContact CD1-CZ3 4.15Å; L752-M886 HydrophobicContact CB-CB 4.24Å; L752-M886 HydrophobicContact CB-CG 3.94Å; L752-M886 HydrophobicContact CB-SD 3.72Å; L752-M886 HydrophobicContact CD1-SD 4.15Å; L752-W893 CarbonylContact O-C 3.54Å; L752-W893 WeakPolarHBondContact O-CA 2.95Å; L752-V894 HydrophobicContact CB-CG2 4.05Å; L752-V894 PolarHBondContact N-O 2.92Å; L752-V894 PolarHBondContact O-N 3.48Å
753Q96.6Very high79.2Confident27 Ų2767.9 Ų67.913%0.12637%0.37CS..EExtended strand (participates in β ladder)trans-147.6127.5170.1178-172.542.100108.5V755 H771 N891 W893Q753-V755 HydrophobicContact CG-CG2 3.92Å; Q753-H771 HydrophobicContact CB-CB 4.24Å; Q753-H771 PolarHBondContact N-O 3.47Å; Q753-H771 PolarHBondContact O-N 3.3Å; Q753-N891 PolarHBondContact NE2-O 2.84Å; Q753-W893 HydrophobicContact CB-CD2 3.71Å; Q753-W893 HydrophobicContact CB-CE3 3.79Å; Q753-W893 HydrophobicContact CB-CG 4.18Å; Q753-W893 HydrophobicContact CB-CH2 4.31Å; Q753-W893 HydrophobicContact CB-CZ2 4.21Å; Q753-W893 HydrophobicContact CB-CZ3 4.09Å; Q753-W893 VanDerWaalsContact OE1-CE2 3.22Å; Q753-W893 VanDerWaalsContact OE1-NE1 3.08Å
754Y95.1Very high79.2Confident17 Ų1770 Ų707%0.06739%0.385CS..EExtended strand (participates in β ladder)trans-94129.4165.6175.8-125.4000109P756 E769 V770 F828 L833 N891Y754-P756 HydrophobicContact CD1-CG 4.04Å; Y754-P756 HydrophobicContact CE1-CB 4.28Å; Y754-P756 HydrophobicContact CE1-CG 3.7Å; Y754-E769 WeakPolarHBondContact CD2-O 3.36Å; Y754-V770 HydrophobicContact CD2-CG2 3.95Å; Y754-F828 HydrophobicContact CE2-CB 4.33Å; Y754-L833 HydrophobicContact CD1-CD1 3.71Å; Y754-L833 HydrophobicContact CD2-CD1 4Å; Y754-L833 HydrophobicContact CD2-CD2 4.21Å; Y754-L833 HydrophobicContact CE1-CD1 3.62Å; Y754-L833 HydrophobicContact CE2-CD1 3.93Å; Y754-L833 HydrophobicContact CE2-CD2 4.36Å; Y754-L833 HydrophobicContact CG-CD1 3.91Å; Y754-N891 PolarHBondContact O-N 3.38Å
755V93.8Very high78.7Confident33 Ų3368.6 Ų68.620%0.238%0.382CS..EExtended strand (participates in β ladder)trans-115.798.7178.4179.60000107.7Q753 G768 E769Q753-V755 HydrophobicContact CG-CG2 3.92Å; V755-G768 CarbonylContact O-C 3.47Å; V755-G768 WeakPolarHBondContact O-CA 2.95Å; V755-E769 HydrophobicContact CB-CB 4.47Å; V755-E769 PolarHBondContact N-O 2.87Å; V755-E769 PolarHBondContact O-N 3.46Å
756P89.5Confident78.1Confident44 Ų4472.2 Ų72.229%0.28641%0.406SS..PPolyproline II helixtrans-60146171.1-17.929.1000111Y754 P890Y754-P756 HydrophobicContact CD1-CG 4.04Å; Y754-P756 HydrophobicContact CE1-CB 4.28Å; Y754-P756 HydrophobicContact CE1-CG 3.7Å; P756-P890 HydrophobicContact CG-CB 3.77Å
757E79Confident77.8Confident92 Ų9274.4 Ų74.443%0.4342%0.419SS..PPolyproline II helixtrans-62.1125.4174.5-171.7178.2-174.300110.7S759 T766 T767E757-S759 PolarHBondContact O-N 3.12Å; E757-T766 VanDerWaalsContact OE2-CA 3.25Å; E757-T766 WeakPolarHBondContact OE2-CA 3.14Å; E757-T767 PolarHBondContact OE2-N 3.34Å
758P65.9Low77.6Confident107 Ų10770.5 Ų70.570%0.69540%0.402SS*.PPolyproline II helixtrans-70.3126.5173.129.1-32.8000109.1P760P758-P760 VanDerWaalsContact C-CD 3.49Å; P758-P760 WeakPolarHBondContact O-CD 3.38Å
759S56.3Low77.4Confident119 Ų11974.4 Ų74.483%0.83242%0.42SS*.  trans-100.997.7-172.562.10000114.4E757E757-S759 PolarHBondContact O-N 3.12Å
760P51.4Low77.3Confident118 Ų11871.5 Ų71.577%0.76641%0.407SS*.  trans-117.7103.1160.436.7-28.6000112.5P758P758-P760 VanDerWaalsContact C-CD 3.49Å; P758-P760 WeakPolarHBondContact O-CD 3.38Å
761G55.8Low77.2Confident73 Ų7373 Ų7375%0.75341%0.414SS*.SBendtrans78.693.215200000119.3
762K49.4Very low77.2Confident202 Ų20272.9 Ų72.988%0.87841%0.414SS*.SBendtrans70104.1151-59.6176.8179.5175.30118.7
763K52.2Low77.2Confident198 Ų19875.3 Ų75.386%0.86142%0.423SS*.SBendtrans73.165.7145.2-56.1-172.8177.2-172.80119.3
764L56.1Low77.3Confident166 Ų16674 Ų7487%0.86942%0.417SS*.SBendtrans-155.1-174.2132.3-126.269.2000108.5
765P55.7Low77.4Confident75 Ų7574.4 Ų74.449%0.48742%0.419SS..  trans-97.3123.6-14827.5-9.3000113.5T767P765-T767 PolarHBondContact O-N 2.75Å; P765-T767 PolarHBondContact O-OG1 2.8Å
766T68.9Low77.5Confident99 Ų9975.1 Ų75.161%0.60742%0.42SS*.  trans-4799.7177-41.90000113.1E757E757-T766 VanDerWaalsContact OE2-CA 3.25Å; E757-T766 WeakPolarHBondContact OE2-CA 3.14Å
767T83.7Confident77.9Confident46 Ų4673 Ų7328%0.28241%0.406SS..  trans-146.9123175.657.60000112.8E757 P765 F828 R829E757-T767 PolarHBondContact OE2-N 3.34Å; P765-T767 PolarHBondContact O-N 2.75Å; P765-T767 PolarHBondContact O-OG1 2.8Å; T767-F828 CarbonylContact C-O 3.59Å; T767-F828 VanDerWaalsContact CA-O 3.26Å; T767-F828 WeakPolarHBondContact CA-O 3.45Å; T767-R829 HydrophobicContact CG2-CG 4.1Å
768G90.8Very high78.6Confident2 Ų271.4 Ų71.42%0.02140%0.4CS..EExtended strand (participates in β ladder)trans-84.5179.6175.500000114.6V755 G827 F828V755-G768 CarbonylContact O-C 3.47Å; V755-G768 WeakPolarHBondContact O-CA 2.95Å; G768-G827 PolarHBondContact O-N 2.86Å; G768-F828 PolarHBondContact N-O 3.47Å; G768-F828 PolarHBondContact O-N 3.14Å; G768-F828 VanDerWaalsContact O-N 3.1Å
769E93.9Very high79.8Confident83 Ų8371 Ų7139%0.38839%0.393SS..EExtended strand (participates in β ladder)trans-111.8141.7178.3-58.6-177.9156.300111.2Y754 V755 H771 V824 Y825Y754-E769 WeakPolarHBondContact CD2-O 3.36Å; V755-E769 HydrophobicContact CB-CB 4.47Å; V755-E769 PolarHBondContact N-O 2.87Å; V755-E769 PolarHBondContact O-N 3.46Å; E769-H771 IonicContact OE2-CD2 2.74Å; E769-H771 IonicContact OE2-CE1 3.44Å; E769-H771 PolarHBondContact OE2-CE1 2.95Å; E769-H771 IonicContact OE2-NE2 3.51Å; E769-H771 PolarHBondContact OE2-NE2 3.22Å; E769-V824 HydrophobicContact CB-CG1 4.21Å; E769-Y825 VanDerWaalsContact CA-O 3.31Å; E769-Y825 WeakPolarHBondContact CA-O 3.42Å
770V95.1Very high81.5Confident0 Ų065.5 Ų65.50%035%0.354CS..EExtended strand (participates in β ladder)trans-105.9118.8167.8176.10000109.2Y754 I772 Y825 F828 L833 W883 M886Y754-V770 HydrophobicContact CD2-CG2 3.95Å; V770-I772 HydrophobicContact CG1-CD1 4.4Å; V770-I772 HydrophobicContact CG1-CG1 4.1Å; V770-Y825 PolarHBondContact N-O 2.8Å; V770-Y825 PolarHBondContact O-N 3.39Å; V770-F828 HydrophobicContact CB-CD2 4.04Å; V770-F828 HydrophobicContact CB-CE2 3.61Å; V770-F828 HydrophobicContact CB-CZ 3.98Å; V770-F828 HydrophobicContact CG2-CD1 4.1Å; V770-F828 HydrophobicContact CG2-CD2 3.56Å; V770-F828 HydrophobicContact CG2-CE1 4.09Å; V770-F828 HydrophobicContact CG2-CE2 3.55Å; V770-F828 HydrophobicContact CG2-CG 3.83Å; V770-F828 HydrophobicContact CG2-CZ 3.81Å; V770-L833 HydrophobicContact CG2-CD2 3.68Å; V770-W883 HydrophobicContact CG1-CH2 4.42Å; V770-W883 HydrophobicContact CG1-CZ3 4.46Å; V770-M886 HydrophobicContact CG1-SD 4.13Å
771H96.7Very high83Confident30 Ų3061 Ų6114%0.13933%0.325CS..EExtended strand (participates in β ladder)trans-101.8127.5179.8-70.1-118.2000109.8L752 Q753 E769 T822 V824 W893L752-H771 WeakPolarHBondContact CA-O 3.36Å; Q753-H771 HydrophobicContact CB-CB 4.24Å; Q753-H771 PolarHBondContact N-O 3.47Å; Q753-H771 PolarHBondContact O-N 3.3Å; E769-H771 IonicContact OE2-CD2 2.74Å; E769-H771 IonicContact OE2-CE1 3.44Å; E769-H771 PolarHBondContact OE2-CE1 2.95Å; E769-H771 IonicContact OE2-NE2 3.51Å; E769-H771 PolarHBondContact OE2-NE2 3.22Å; H771-T822 HydrophobicContact CB-CG2 4.48Å; H771-V824 WeakPolarHBondContact ND1-CG2 3.4Å; H771-W893 HydrophobicContact CB-CH2 3.67Å; H771-W893 HydrophobicContact CB-CZ2 4.14Å; H771-W893 HydrophobicContact CB-CZ3 4.33Å
772I97.5Very high84.2Confident0 Ų061.8 Ų61.80%031%0.311CS..EExtended strand (participates in β ladder)trans-125.2102.6-174-57.9161.9000108.4L752 V770 V774 I796 T822 M823 Y825 V838 L840L752-I772 HydrophobicContact CD2-CB 4.14Å; L752-I772 HydrophobicContact CD2-CG1 3.84Å; L752-I772 HydrophobicContact CD2-CG2 3.93Å; V770-I772 HydrophobicContact CG1-CD1 4.4Å; V770-I772 HydrophobicContact CG1-CG1 4.1Å; I772-V774 HydrophobicContact CG2-CG2 4.46Å; I772-I796 HydrophobicContact CD1-CD1 3.99Å; I772-T822 CarbonylContact O-C 3.55Å; I772-T822 WeakPolarHBondContact O-CA 3.43Å; I772-M823 PolarHBondContact N-O 3.07Å; I772-M823 PolarHBondContact O-N 3.38Å; I772-Y825 HydrophobicContact CD1-CD2 3.82Å; I772-Y825 HydrophobicContact CD1-CE2 3.77Å; I772-V838 HydrophobicContact CD1-CG1 3.61Å; I772-V838 HydrophobicContact CD1-CG2 4.06Å; I772-V838 HydrophobicContact CG1-CG1 4.49Å; I772-L840 HydrophobicContact CG2-CD1 4.37Å; I772-L840 HydrophobicContact CG2-CD2 4.41Å
773W97.9Very high85.1Confident51 Ų5155.4 Ų55.419%0.19329%0.286CS..EExtended strand (participates in β ladder)trans-96.7100.9178.9178.916.3000110.6L750 A751 K775 N820 T822 W893L750-W773 CarbonylContact C-O 3.5Å; L750-W773 VanDerWaalsContact CA-O 3.23Å; L750-W773 WeakPolarHBondContact CA-O 3.39Å; L750-W773 WeakPolarHBondContact CB-O 3.41Å; A751-W773 HydrophobicContact CB-CB 4.48Å; A751-W773 HydrophobicContact CB-CE3 4.19Å; A751-W773 PolarHBondContact N-O 2.65Å; A751-W773 PolarHBondContact O-N 2.88Å; W773-K775 HydrophobicContact CD2-CD 4.46Å; W773-K775 HydrophobicContact CD2-CG 4.06Å; W773-K775 HydrophobicContact CG-CG 4.25Å; W773-K775 HydrophobicContact CH2-CD 4.4Å; W773-K775 HydrophobicContact CZ2-CD 4.16Å; W773-K775 HydrophobicContact CZ2-CG 4.19Å; W773-K775 VanDerWaalsContact CZ3-CE 3.48Å; W773-K775 PolarHBondContact O-N 3.29Å; W773-N820 PolarHBondContact NE1-OD1 2.98Å; W773-T822 HydrophobicContact CB-CG2 4.45Å; W773-W893 HydrophobicContact CB-CE3 4.39Å; W773-W893 HydrophobicContact CB-CH2 3.8Å; W773-W893 HydrophobicContact CB-CZ3 3.52Å; W773-W893 HydrophobicContact CE3-CE3 4.41Å; W773-W893 HydrophobicContact CE3-CZ3 4.5Å
774V97.9Very high85.7Confident0 Ų048.4 Ų48.40%025%0.254CS..EExtended strand (participates in β ladder)trans-78.5112.2171.5-177.90000108.1M748 I772 V792 T808 F819 N820 H821 L840M748-V774 HydrophobicContact SD-CG1 4.08Å; I772-V774 HydrophobicContact CG2-CG2 4.46Å; V774-V792 HydrophobicContact CG1-CG2 4.1Å; V774-T808 HydrophobicContact CB-CG2 4.47Å; V774-F819 HydrophobicContact CG1-CB 4.19Å; V774-F819 HydrophobicContact CG1-CD2 3.92Å; V774-F819 HydrophobicContact CG1-CG 4.33Å; V774-N820 WeakPolarHBondContact O-CA 3.5Å; V774-N820 PolarHBondContact O-N 3.32Å; V774-H821 PolarHBondContact N-O 3.46Å; V774-H821 PolarHBondContact O-N 3.23Å; V774-L840 HydrophobicContact CG2-CD2 4.07Å
775K97.3Very high86.2Confident25 Ų2543.4 Ų43.411%0.10924%0.243CC..EExtended strand (participates in β ladder)trans-86.6-63.8-177.6-57.7-166.3179.6-169.70111.1K749 W773 F819 N820 E895K749-K775 WeakPolarHBondContact O-CB 3.22Å; K749-K775 PolarHBondContact O-N 2.83Å; W773-K775 HydrophobicContact CD2-CD 4.46Å; W773-K775 HydrophobicContact CD2-CG 4.06Å; W773-K775 HydrophobicContact CG-CG 4.25Å; W773-K775 HydrophobicContact CH2-CD 4.4Å; W773-K775 HydrophobicContact CZ2-CD 4.16Å; W773-K775 HydrophobicContact CZ2-CG 4.19Å; W773-K775 VanDerWaalsContact CZ3-CE 3.48Å; W773-K775 PolarHBondContact O-N 3.29Å; K775-F819 PolarHBondContact O-N 3.23Å; K775-N820 PolarHBondContact O-N 3.45Å; K775-E895 WeakPolarHBondContact CD-OE1 3.03Å; K775-E895 VanDerWaalsContact CE-OE1 3.31Å; K775-E895 WeakPolarHBondContact CE-OE1 3.47Å; K775-E895 IonicContact NZ-OE1 3.14Å; K775-E895 PolarHBondContact NZ-OE1 2.7Å; K775-E895 IonicContact NZ-OE2 3.23Å; K775-E895 PolarHBondContact NZ-OE2 2.97Å
776E97.1Very high86.8Confident48 Ų4843.9 Ų43.922%0.22425%0.248CC..EExtended strand (participates in β ladder)trans-156.3160.9-172.357.6-164.2159.200111.3K749 P817 V818K749-E776 HydrophobicContact CB-CG 3.84Å; K749-E776 HydrophobicContact CD-CG 3.88Å; K749-E776 WeakPolarHBondContact CD-OE1 3.42Å; K749-E776 PolarHBondContact N-O 2.91Å; K749-E776 IonicContact NZ-OE1 3.09Å; K749-E776 PolarHBondContact NZ-OE1 3.09Å; K749-E776 PolarHBondContact O-N 3.48Å; E776-P817 CarbonylContact C-O 3.47Å; E776-P817 VanDerWaalsContact CA-O 3.28Å; E776-P817 WeakPolarHBondContact CA-O 3.21Å; E776-V818 HydrophobicContact CB-CB 4.49Å; E776-V818 HydrophobicContact CB-CG2 4.17Å
777C96.8Very high87Confident0 Ų043.8 Ų43.80%024%0.241CC..EExtended strand (participates in β ladder)trans-115.9152.6160-56.40000109.9E747 L780 N816 P817E747-C777 CarbonylContact O-C 3.49Å; E747-C777 WeakPolarHBondContact O-CA 3Å; E747-C777 VanDerWaalsContact O-CB 3.28Å; E747-C777 WeakPolarHBondContact O-CB 3.46Å; C777-L780 HydrophobicContact CB-CD1 3.92Å; C777-L780 HydrophobicContact CB-CD2 3.86Å; C777-L780 HydrophobicContact CB-CG 3.87Å; C777-N816 CarbonylContact O-C 3.4Å; C777-N816 VanDerWaalsContact O-CA 3.24Å; C777-N816 WeakPolarHBondContact O-CA 3.45Å; C777-P817 HydrophobicContact CB-CG 3.96Å; C777-P817 PolarHBondContact N-O 2.74Å; C777-P817 WeakPolarHBondContact O-CD 3.28Å
778L94.6Very high87.1Confident57 Ų5741.7 Ų41.730%0.29823%0.227SC..EExtended strand (participates in β ladder)trans-118.8147.9178.5-55.2176.2000109.4G746 E747 L780 N816G746-L778 CarbonylContact C-O 3.59Å; G746-L778 WeakPolarHBondContact CA-O 3.26Å; E747-L778 HydrophobicContact CB-CB 4.43Å; E747-L778 PolarHBondContact N-O 2.87Å; E747-L778 PolarHBondContact O-N 2.79Å; L778-L780 VanDerWaalsContact C-N 3.29Å; L778-L780 PolarHBondContact O-N 3Å; L778-L780 VanDerWaalsContact O-N 3.12Å; L778-N816 WeakPolarHBondContact CA-OD1 3.48Å
779D91.4Very high87.1Confident100 Ų10044 Ų4454%0.53524%0.239SC..SBendtrans45.640.9172.8-66.5-24.2000116.4G746 N816G746-D779 WeakPolarHBondContact CA-O 3.16Å; G746-D779 PolarHBondContact N-O 2.68Å; D779-N816 PolarHBondContact N-OD1 2.77Å
780L91.7Very high87.1Confident3 Ų340 Ų402%0.01622%0.221CC..  trans-62134.9177.6-66.1-179.9000112.2C777 L778 L782 L788 S790 T815 P817 V842 L853 L900C777-L780 HydrophobicContact CB-CD1 3.92Å; C777-L780 HydrophobicContact CB-CD2 3.86Å; C777-L780 HydrophobicContact CB-CG 3.87Å; L778-L780 VanDerWaalsContact C-N 3.29Å; L778-L780 PolarHBondContact O-N 3Å; L778-L780 VanDerWaalsContact O-N 3.12Å; L780-L782 PolarHBondContact O-N 2.85Å; L780-L788 HydrophobicContact CB-CD1 3.73Å; L780-S790 VanDerWaalsContact CD1-OG 3.32Å; L780-S790 WeakPolarHBondContact CD1-OG 3.13Å; L780-T815 VanDerWaalsContact CB-O 3.28Å; L780-T815 WeakPolarHBondContact CB-O 3.28Å; L780-T815 WeakPolarHBondContact CG-O 3.11Å; L780-T815 PolarHBondContact N-O 2.87Å; L780-T815 VanDerWaalsContact N-O 3.08Å; L780-T815 WeakPolarHBondContact O-CG2 3.3Å; L780-P817 HydrophobicContact CD1-CG 3.51Å; L780-V842 HydrophobicContact CD1-CG1 3.94Å; L780-V842 HydrophobicContact CD2-CG1 4.17Å; L780-L853 HydrophobicContact CB-CD1 4.3Å; L780-L853 HydrophobicContact CD1-CD1 4.08Å; L780-L900 HydrophobicContact CD2-CD1 3.42Å; L780-L900 VanDerWaalsContact CD2-CD1 3.42Å
781P82.8Confident87.1Confident24 Ų2440.7 Ų40.716%0.15622%0.224CC..  trans-70.2126.8-172.227-36.3000112.1R745 L783R745-P781 WeakPolarHBondContact O-CD 3.33Å; P781-L783 HydrophobicContact CB-CD2 3.96Å; P781-L783 HydrophobicContact CB-CG 4.23Å; P781-L783 HydrophobicContact CG-CD2 4.38Å; P781-L783 HydrophobicContact CG-CG 4.32Å; P781-L783 PolarHBondContact O-N 2.84Å
782L80.8Confident87.1Confident88 Ų8839.2 Ų39.246%0.46122%0.217SC..  trans-76.470.1178.1-173.759000111.7L780 R784 G785 L788L780-L782 PolarHBondContact O-N 2.85Å; L782-R784 PolarHBondContact O-N 2.78Å; L782-G785 WeakPolarHBondContact CG-O 3.1Å; L782-L788 HydrophobicContact CD1-CD2 3.91Å; L782-L788 HydrophobicContact CD1-CG 3.91Å
783L68.5Low86.9Confident69 Ų6941.5 Ų41.536%0.36123%0.227SC..  trans-69.9-18-176.2-56.8-177.4000113.8P781 Q851 L853P781-L783 HydrophobicContact CB-CD2 3.96Å; P781-L783 HydrophobicContact CB-CG 4.23Å; P781-L783 HydrophobicContact CG-CD2 4.38Å; P781-L783 HydrophobicContact CG-CG 4.32Å; P781-L783 PolarHBondContact O-N 2.84Å; L783-Q851 HydrophobicContact CD1-CG 4.35Å; L783-L853 HydrophobicContact CD1-CD2 3.86Å; L783-L853 HydrophobicContact CG-CD2 4.18Å
784R65.2Low86.8Confident50 Ų5039 Ų3919%0.18922%0.218CC..SBendtrans-155.7126.3-176.4-173.5170.4-70.3175.80.2112.9S590 L782 Q851S590-R784 PolarHBondContact OG-NH2 3.49Å; L782-R784 PolarHBondContact O-N 2.78Å; R784-Q851 VanDerWaalsContact CZ-OE1 3.28Å
785G65Low86.6Confident62 Ų6239.2 Ų39.264%0.63922%0.218SC*.SBendtrans79.3-161.6176.100000113.8L782L782-G785 WeakPolarHBondContact CG-O 3.1Å
786S69.3Low86.4Confident84 Ų8438.8 Ų38.859%0.58722%0.217SC*.SBendtrans-100.1-8175.257.10000113.5
787H73.7Confident86.1Confident98 Ų9836.5 Ų36.545%0.45421%0.207SC..  trans-148.9126.8-168-61.9-42.9000109.7K813H787-K813 HydrophobicContact CB-CB 4.46Å; H787-K813 HydrophobicContact CB-CG 4.39Å
788L86.2Confident85.8Confident1 Ų139 Ų391%0.00522%0.223CC..  trans-83.7153.6167.8-60.3176.3000110.8L780 L782 G812 K813 T815 D844 L853L780-L788 HydrophobicContact CB-CD1 3.73Å; L782-L788 HydrophobicContact CD1-CD2 3.91Å; L782-L788 HydrophobicContact CD1-CG 3.91Å; L788-G812 CarbonylContact O-C 3.53Å; L788-K813 PolarHBondContact O-N 2.86Å; L788-T815 HydrophobicContact CD1-CG2 4.44Å; L788-D844 HydrophobicContact CD2-CB 4.07Å; L788-L853 HydrophobicContact CD1-CD1 4.14Å
789N89.5Confident85.3Confident51 Ų5138.6 Ų38.627%0.27322%0.221SC..EExtended strand (participates in β ladder)trans-123.667.7167.5-53.5-78.9000108.9V811 G812 D844 H845N789-V811 CarbonylContact C-O 3.5Å; N789-V811 WeakPolarHBondContact CA-O 3.49Å; N789-G812 WeakPolarHBondContact OD1-CA 3.25Å; N789-D844 PolarHBondContact N-OD1 3.37Å; N789-H845 HydrophobicContact CB-CB 4.24Å; N789-H845 PolarHBondContact ND2-O 3.21Å; N789-H845 WeakPolarHBondContact O-CB 3.01Å; N789-H845 PolarHBondContact O-N 2.89Å
790S93.3Very high84.8Confident0 Ų035.6 Ų35.60%021%0.206CC..EExtended strand (participates in β ladder)trans-70.5141.4-168.8-58.60000112.6L780 A810 V811 F819 W843L780-S790 VanDerWaalsContact CD1-OG 3.32Å; L780-S790 WeakPolarHBondContact CD1-OG 3.13Å; S790-A810 CarbonylContact O-C 3.59Å; S790-A810 WeakPolarHBondContact O-CA 3.49Å; S790-V811 PolarHBondContact N-O 3.18Å; S790-V811 PolarHBondContact O-N 2.65Å; S790-F819 VanDerWaalsContact O-CE1 3.32Å; S790-F819 WeakPolarHBondContact O-CE1 3.37Å; S790-W843 CarbonylContact C-O 3.42Å; S790-W843 VanDerWaalsContact CA-O 3.26Å; S790-W843 WeakPolarHBondContact CA-O 3.22Å
791F95.3Very high84.3Confident13 Ų1337.4 Ų37.46%0.05722%0.219CC..EExtended strand (participates in β ladder)trans-144.1156.716868.7-83.7000110.8K793 A810 V842 W843 H845 N850F791-K793 HydrophobicContact CD2-CG 4.35Å; F791-K793 HydrophobicContact CE2-CD 3.72Å; F791-K793 HydrophobicContact CE2-CG 3.86Å; F791-K793 HydrophobicContact CZ-CD 4.43Å; F791-A810 HydrophobicContact CB-CB 4.09Å; F791-V842 WeakPolarHBondContact O-CA 3.48Å; F791-W843 HydrophobicContact CD1-CB 4.04Å; F791-W843 WeakPolarHBondContact CD1-O 3.14Å; F791-W843 HydrophobicContact CD2-CB 4.46Å; F791-W843 HydrophobicContact CE1-CB 3.54Å; F791-W843 HydrophobicContact CE2-CB 4.03Å; F791-W843 HydrophobicContact CE2-CG 4.26Å; F791-W843 HydrophobicContact CG-CB 4.48Å; F791-W843 HydrophobicContact CZ-CB 3.54Å; F791-W843 HydrophobicContact CZ-CG 4.05Å; F791-W843 PolarHBondContact N-O 3.18Å; F791-W843 PolarHBondContact O-N 3.03Å; F791-H845 HydrophobicContact CD1-CB 4.02Å; F791-H845 HydrophobicContact CE1-CB 3.86Å; F791-N850 VanDerWaalsContact CE1-OD1 3.31Å; F791-N850 WeakPolarHBondContact CE1-OD1 3.37Å; F791-N850 HydrophobicContact CZ-CB 4.49Å; F791-N850 WeakPolarHBondContact CZ-OD1 3.27Å
792V96.4Very high84.1Confident0 Ų046.3 Ų46.30%025%0.25CC..EExtended strand (participates in β ladder)trans-110.1130.7179.7-1730000109.7M748 V774 K807 T808 F819 L840 T841 V842M748-V792 HydrophobicContact CE-CG1 3.83Å; M748-V792 HydrophobicContact CE-CG2 3.8Å; V774-V792 HydrophobicContact CG1-CG2 4.1Å; V792-K807 CarbonylContact O-C 3.49Å; V792-K807 WeakPolarHBondContact O-CA 3.35Å; V792-K807 WeakPolarHBondContact O-CB 3.49Å; V792-T808 HydrophobicContact CB-CG2 3.94Å; V792-T808 HydrophobicContact CG2-CG2 4.46Å; V792-T808 PolarHBondContact N-OG1 2.87Å; V792-T808 PolarHBondContact O-N 3.08Å; V792-F819 HydrophobicContact CG2-CD2 4.02Å; V792-F819 HydrophobicContact CG2-CE2 3.61Å; V792-F819 HydrophobicContact CG2-CZ 3.91Å; V792-L840 HydrophobicContact CG1-CB 4.46Å; V792-L840 HydrophobicContact CG1-CD2 3.87Å; V792-T841 CarbonylContact C-O 3.47Å; V792-T841 VanDerWaalsContact CA-O 3.29Å; V792-T841 WeakPolarHBondContact CA-O 3.15Å; V792-V842 HydrophobicContact CG2-CG2 4.26Å
793K94.7Very high84Confident47 Ų4751.5 Ų51.520%0.20427%0.269CS..EExtended strand (participates in β ladder)trans-102.3131.7168.7-85.4153.2165.7165.90107.9E586 F791 K807 T841 W843E586-K793 IonicContact OE2-NZ 2.74Å; E586-K793 PolarHBondContact OE2-NZ 2.96Å; F791-K793 HydrophobicContact CD2-CG 4.35Å; F791-K793 HydrophobicContact CE2-CD 3.72Å; F791-K793 HydrophobicContact CE2-CG 3.86Å; F791-K793 HydrophobicContact CZ-CD 4.43Å; K793-K807 HydrophobicContact CG-CB 4.26Å; K793-T841 WeakPolarHBondContact CB-OG1 3.42Å; K793-T841 PolarHBondContact N-O 2.93Å; K793-T841 PolarHBondContact O-N 2.82Å; K793-T841 PolarHBondContact O-OG1 2.96Å; K793-W843 HydrophobicContact CD-CD2 4.36Å; K793-W843 HydrophobicContact CD-CG 4.25Å
794C95.2Very high84.7Confident0 Ų049 Ų490%026%0.257CS..EExtended strand (participates in β ladder)trans-112.7143174.7-173.40000110.4R805 Q806 M823 Y825 E839 L840C794-R805 WeakPolarHBondContact O-CA 3.12Å; C794-Q806 PolarHBondContact N-O 2.83Å; C794-Q806 PolarHBondContact O-N 3.48Å; C794-M823 HydrophobicContact CB-CE 4.26Å; C794-M823 HydrophobicContact CB-SD 3.31Å; C794-M823 WeakPolarHBondContact CB-SD 3.15Å; C794-Y825 WeakPolarHBondContact CB-OH 3.29Å; C794-Y825 PolarHBondContact O-OH 3.18Å; C794-Y825 PolarHBondContact SG-OH 2.9Å; C794-E839 CarbonylContact C-O 3.43Å; C794-E839 WeakPolarHBondContact CA-O 3.22Å; C794-L840 HydrophobicContact CB-CD2 3.76Å
795T93.1Very high85.9Confident3 Ų351 Ų512%0.01826%0.264CS..EExtended strand (participates in β ladder)trans-140.1135.2168-43.90000108.9L797 D799 R805 E839T795-L797 HydrophobicContact CG2-CD2 4.15Å; T795-D799 WeakPolarHBondContact CG2-O 3.43Å; T795-R805 HydrophobicContact CG2-CG 3.93Å; T795-R805 PolarHBondContact OG1-NE 2.98Å; T795-R805 VanDerWaalsContact OG1-NE 3.17Å; T795-R805 PolarHBondContact OG1-NH2 2.87Å; T795-E839 PolarHBondContact N-O 2.99Å; T795-E839 PolarHBondContact O-N 3.28Å
796I93.2Very high87.3Confident16 Ų1651 Ų518%0.08225%0.247CC..EExtended strand (participates in β ladder)trans-83.5122.7163.1-53.9-60.3000108I772 D799 Y825 F828 A836 V838I772-I796 HydrophobicContact CD1-CD1 3.99Å; I796-D799 CarbonylContact O-C 3.4Å; I796-D799 VanDerWaalsContact O-C 3.31Å; I796-D799 WeakPolarHBondContact O-CA 3.49Å; I796-D799 PolarHBondContact O-N 2.71Å; I796-Y825 HydrophobicContact CB-CD1 4.47Å; I796-Y825 HydrophobicContact CD1-CD1 4.3Å; I796-Y825 HydrophobicContact CD1-CD2 4.07Å; I796-Y825 HydrophobicContact CD1-CE1 4.41Å; I796-Y825 HydrophobicContact CD1-CE2 4.22Å; I796-Y825 HydrophobicContact CD1-CG 4.1Å; I796-Y825 HydrophobicContact CG1-CD1 3.39Å; I796-Y825 HydrophobicContact CG1-CD2 4.05Å; I796-Y825 HydrophobicContact CG1-CE1 3.56Å; I796-Y825 HydrophobicContact CG1-CE2 4.22Å; I796-Y825 HydrophobicContact CG1-CG 3.63Å; I796-F828 HydrophobicContact CD1-CZ 4.09Å; I796-F828 HydrophobicContact CG1-CZ 4.03Å; I796-F828 HydrophobicContact CG2-CE1 3.97Å; I796-F828 HydrophobicContact CG2-CZ 3.81Å; I796-A836 HydrophobicContact CG2-CB 4.36Å; I796-V838 HydrophobicContact CD1-CB 4.43Å; I796-V838 HydrophobicContact CD1-CG1 4.39Å; I796-V838 HydrophobicContact CD1-CG2 3.81Å
797L91.7Very high88.5Confident1 Ų153.7 Ų53.71%0.00525%0.249CC..EExtended strand (participates in β ladder)trans-91.6139.7170.5-57-179.4000108.4T795 T800 A836 C837 E839 W872 A906T795-L797 HydrophobicContact CG2-CD2 4.15Å; L797-T800 HydrophobicContact CD2-CG2 3.86Å; L797-A836 WeakPolarHBondContact O-CA 3.39Å; L797-C837 HydrophobicContact CB-CB 4.48Å; L797-C837 PolarHBondContact N-O 3.39Å; L797-C837 PolarHBondContact O-N 2.77Å; L797-E839 HydrophobicContact CD1-CB 4Å; L797-E839 HydrophobicContact CG-CB 4.2Å; L797-W872 HydrophobicContact CB-CD2 3.89Å; L797-W872 HydrophobicContact CB-CE3 3.51Å; L797-W872 HydrophobicContact CB-CH2 3.87Å; L797-W872 HydrophobicContact CB-CZ2 4.24Å; L797-W872 HydrophobicContact CB-CZ3 3.51Å; L797-W872 HydrophobicContact CD1-CB 3.66Å; L797-W872 HydrophobicContact CD1-CD2 3.65Å; L797-W872 HydrophobicContact CD1-CE3 3.67Å; L797-W872 HydrophobicContact CD1-CG 3.67Å; L797-W872 HydrophobicContact CG-CD2 4.38Å; L797-W872 HydrophobicContact CG-CE3 4.24Å; L797-A906 HydrophobicContact CD1-CB 3.99Å; L797-A906 HydrophobicContact CD2-CB 4.34Å
798P89.4Confident89.6Confident53 Ų5349.4 Ų49.434%0.34423%0.229SC..SBendcis-83.2-0.712.832.2-37.2000117.2T800 Y866 W872P798-T800 VanDerWaalsContact C-N 3.29Å; P798-T800 PolarHBondContact O-N 2.84Å; P798-Y866 HydrophobicContact CG-CD2 4.21Å; P798-Y866 HydrophobicContact CG-CE2 3.76Å; P798-W872 HydrophobicContact CB-CH2 4.11Å; P798-W872 HydrophobicContact CB-CZ2 3.87Å
799D86.1Confident90Very high48 Ų4859.8 Ų59.826%0.25727%0.268SS..  trans-74.277.4-177.9-169.516.4000114.6T795 I796 S801 S804T795-D799 WeakPolarHBondContact CG2-O 3.43Å; I796-D799 CarbonylContact O-C 3.4Å; I796-D799 VanDerWaalsContact O-C 3.31Å; I796-D799 WeakPolarHBondContact O-CA 3.49Å; I796-D799 PolarHBondContact O-N 2.71Å; D799-S801 PolarHBondContact O-N 2.94Å; D799-S801 WeakPolarHBondContact OD1-CB 3.08Å; D799-S801 PolarHBondContact OD1-N 3.09Å; D799-S801 WeakPolarHBondContact OD2-CB 3.29Å; D799-S804 PolarHBondContact O-OG 3.05Å; D799-S804 WeakPolarHBondContact OD2-CB 3.34Å
800T80.2Confident90.2Very high37 Ų3760.2 Ų60.223%0.22728%0.279CS..  trans-66.213.1169.654.50000114.9L797 P798 K907L797-T800 HydrophobicContact CD2-CG2 3.86Å; P798-T800 VanDerWaalsContact C-N 3.29Å; P798-T800 PolarHBondContact O-N 2.84Å; T800-K907 WeakPolarHBondContact O-CE 3.26Å; T800-K907 PolarHBondContact O-NZ 2.82Å
801S80.3Confident90.2Very high40 Ų4062 Ų6228%0.2829%0.29SS..  trans-53.5166.7174.2179.90000114D799 K803 S804 R805D799-S801 PolarHBondContact O-N 2.94Å; D799-S801 WeakPolarHBondContact OD1-CB 3.08Å; D799-S801 PolarHBondContact OD1-N 3.09Å; D799-S801 WeakPolarHBondContact OD2-CB 3.29Å; S801-K803 PolarHBondContact OG-N 2.8Å; S801-S804 PolarHBondContact O-OG 2.94Å; S801-R805 WeakPolarHBondContact O-CD 3.32Å; S801-R805 WeakPolarHBondContact O-CG 3.28Å
802R79.6Confident89.9Confident212 Ų21263.2 Ų63.280%0.831%0.307SS*.SBendtrans-85-12165.4-68.7-170.872.2140.40.8112.5
803K78.2Confident89.4Confident197 Ų19771 Ų7186%0.85734%0.34SS*.SBendtrans-94.7-29-176.6-63.9-174.5177.5-1780113.9S801 R805S801-K803 PolarHBondContact OG-N 2.8Å; K803-R805 VanDerWaalsContact C-N 3.32Å
804S83.6Confident89.2Confident16 Ų1670.8 Ų70.811%0.11234%0.343CS..SBendtrans-65.7-35.6171.650.20000112D799 S801 Q806 Y825D799-S804 PolarHBondContact O-OG 3.05Å; D799-S804 WeakPolarHBondContact OD2-CB 3.34Å; S801-S804 PolarHBondContact O-OG 2.94Å; S804-Q806 PolarHBondContact O-N 3.24Å; S804-Q806 VanDerWaalsContact O-N 3.17Å; S804-Y825 WeakPolarHBondContact O-CE1 3.35Å; S804-Y825 PolarHBondContact O-OH 2.82Å
805R90.5Very high89Confident91 Ų9173.3 Ų73.334%0.34336%0.359SS..  trans-66.2111.5-168-71.2-177.1160.7-142.1-20.6114.5C794 T795 S801 K803 E839C794-R805 WeakPolarHBondContact O-CA 3.12Å; T795-R805 HydrophobicContact CG2-CG 3.93Å; T795-R805 PolarHBondContact OG1-NE 2.98Å; T795-R805 VanDerWaalsContact OG1-NE 3.17Å; T795-R805 PolarHBondContact OG1-NH2 2.87Å; S801-R805 WeakPolarHBondContact O-CD 3.32Å; S801-R805 WeakPolarHBondContact O-CG 3.28Å; K803-R805 VanDerWaalsContact C-N 3.32Å; R805-E839 IonicContact NH2-OE1 3.59Å
806Q94.4Very high89.1Confident62 Ų6276.3 Ų76.329%0.2938%0.375SS..EExtended strand (participates in β ladder)trans-100.1161.4172.8-63-177.95600111.4C794 S804 M823 V824 Y825C794-Q806 PolarHBondContact N-O 2.83Å; C794-Q806 PolarHBondContact O-N 3.48Å; S804-Q806 PolarHBondContact O-N 3.24Å; S804-Q806 VanDerWaalsContact O-N 3.17Å; Q806-M823 HydrophobicContact CB-CB 4.3Å; Q806-M823 HydrophobicContact CB-CG 4.03Å; Q806-M823 HydrophobicContact CB-SD 3.51Å; Q806-M823 VanDerWaalsContact CB-SD 3.51Å; Q806-V824 PolarHBondContact NE2-O 3.02Å; Q806-Y825 HydrophobicContact CG-CE1 4.49Å
807K94.7Very high89.2Confident142 Ų14275.5 Ų75.562%0.61737%0.371SS*.EExtended strand (participates in β ladder)trans-151.4149.1177.663.9169.3-174.7170.50112.5V792 K793V792-K807 CarbonylContact O-C 3.49Å; V792-K807 WeakPolarHBondContact O-CA 3.35Å; V792-K807 WeakPolarHBondContact O-CB 3.49Å; K793-K807 HydrophobicContact CG-CB 4.26Å
808T96.5Very high89.4Confident7 Ų779 Ų794%0.04339%0.392CS..PPolyproline II helixtrans-72.2168.7171.566.70000111.5V774 V792 F819 H821 M823V774-T808 HydrophobicContact CB-CG2 4.47Å; V792-T808 HydrophobicContact CB-CG2 3.94Å; V792-T808 HydrophobicContact CG2-CG2 4.46Å; V792-T808 PolarHBondContact N-OG1 2.87Å; V792-T808 PolarHBondContact O-N 3.08Å; T808-F819 HydrophobicContact CG2-CB 4.17Å; T808-F819 HydrophobicContact CG2-CD1 4.08Å; T808-F819 HydrophobicContact CG2-CG 4.13Å; T808-F819 VanDerWaalsContact OG1-CD1 3.32Å; T808-F819 WeakPolarHBondContact OG1-CD1 3.33Å; T808-F819 WeakPolarHBondContact OG1-CE1 3.43Å; T808-H821 HydrophobicContact CG2-CB 4.01Å; T808-M823 HydrophobicContact CG2-CE 3.53Å
809R94.7Very high89.8Confident219 Ų21977.6 Ų77.683%0.82638%0.38SS*.PPolyproline II helixtrans-69.5146.8160.9-66.9-179.1177.1-116.2-5.3109.3
810A93.4Very high90.3Very high61 Ų6180 Ų8050%0.50439%0.393SS..PPolyproline II helixtrans-72.7133.5174.100000111.2S790 F791S790-A810 CarbonylContact O-C 3.59Å; S790-A810 WeakPolarHBondContact O-CA 3.49Å; F791-A810 HydrophobicContact CB-CB 4.09Å
811V93.8Very high91.1Very high36 Ų3681.3 Ų81.322%0.21840%0.397CS..EExtended strand (participates in β ladder)trans-111116.6-179.7178.10000107.8N789 S790 T814 P817 F819N789-V811 CarbonylContact C-O 3.5Å; N789-V811 WeakPolarHBondContact CA-O 3.49Å; S790-V811 PolarHBondContact N-O 3.18Å; S790-V811 PolarHBondContact O-N 2.65Å; V811-T814 HydrophobicContact CG1-CG2 3.97Å; V811-P817 HydrophobicContact CB-CB 3.77Å; V811-P817 HydrophobicContact CG1-CB 3.72Å; V811-P817 HydrophobicContact CG2-CB 4.5Å; V811-F819 HydrophobicContact CB-CD1 4.46Å; V811-F819 HydrophobicContact CB-CE1 4.04Å; V811-F819 HydrophobicContact CG2-CD1 3.56Å; V811-F819 HydrophobicContact CG2-CE1 3.6Å; V811-F819 HydrophobicContact CG2-CG 4.49Å
812G88.2Confident91.9Very high40 Ų4082.2 Ų82.241%0.41240%0.401SS..EExtended strand (participates in β ladder)trans-95.7153.1-170.400000114.6L788 N789 T814L788-G812 CarbonylContact O-C 3.53Å; N789-G812 WeakPolarHBondContact OD1-CA 3.25Å; G812-T814 PolarHBondContact O-N 2.94Å
813K85.8Confident92.7Very high162 Ų16272.1 Ų72.170%0.70436%0.363SS*.SBendtrans67.326.5167.5-49.6177.4-176.7176.80116.4H787 L788H787-K813 HydrophobicContact CB-CB 4.46Å; H787-K813 HydrophobicContact CB-CG 4.39Å; L788-K813 PolarHBondContact O-N 2.86Å
814T90.9Very high93.5Very high44 Ų4465.4 Ų65.427%0.2734%0.338SS..  trans-143.3146.3177.9-178.30000111.8V811 G812 N816 P817V811-T814 HydrophobicContact CG1-CG2 3.97Å; G812-T814 PolarHBondContact O-N 2.94Å; T814-N816 VanDerWaalsContact C-N 3.31Å; T814-N816 WeakPolarHBondContact CG2-O 3.39Å; T814-N816 VanDerWaalsContact OG1-C 3.3Å; T814-N816 WeakPolarHBondContact OG1-CA 3.26Å; T814-N816 PolarHBondContact OG1-N 2.63Å; T814-N816 PolarHBondContact OG1-O 2.66Å; T814-P817 HydrophobicContact CG2-CB 4.04Å
815T91.6Very high94Very high53 Ų5365.3 Ų65.333%0.32534%0.335SS..SBendtrans-79.6-18.2164.149.10000112.1L780 L788 P817L780-T815 VanDerWaalsContact CB-O 3.28Å; L780-T815 WeakPolarHBondContact CB-O 3.28Å; L780-T815 WeakPolarHBondContact CG-O 3.11Å; L780-T815 PolarHBondContact N-O 2.87Å; L780-T815 VanDerWaalsContact N-O 3.08Å; L780-T815 WeakPolarHBondContact O-CG2 3.3Å; L788-T815 HydrophobicContact CD1-CG2 4.44Å; T815-P817 WeakPolarHBondContact O-CD 3.37Å
816N94.2Very high94Very high65 Ų6566.4 Ų66.435%0.34835%0.348SS..SBendtrans-113.476.3179.9-60.9-23.6000109.8C777 L778 D779 T814C777-N816 CarbonylContact O-C 3.4Å; C777-N816 VanDerWaalsContact O-CA 3.24Å; C777-N816 WeakPolarHBondContact O-CA 3.45Å; L778-N816 WeakPolarHBondContact CA-OD1 3.48Å; D779-N816 PolarHBondContact N-OD1 2.77Å; T814-N816 VanDerWaalsContact C-N 3.31Å; T814-N816 WeakPolarHBondContact CG2-O 3.39Å; T814-N816 VanDerWaalsContact OG1-C 3.3Å; T814-N816 WeakPolarHBondContact OG1-CA 3.26Å; T814-N816 PolarHBondContact OG1-N 2.63Å; T814-N816 PolarHBondContact OG1-O 2.66Å
817P95.3Very high93.7Very high0 Ų065 Ų650%035%0.349CS..  trans-81.5120-178.832-36.5000112.2E776 C777 L780 V811 T814 T815 F819E776-P817 CarbonylContact C-O 3.47Å; E776-P817 VanDerWaalsContact CA-O 3.28Å; E776-P817 WeakPolarHBondContact CA-O 3.21Å; C777-P817 HydrophobicContact CB-CG 3.96Å; C777-P817 PolarHBondContact N-O 2.74Å; C777-P817 WeakPolarHBondContact O-CD 3.28Å; L780-P817 HydrophobicContact CD1-CG 3.51Å; V811-P817 HydrophobicContact CB-CB 3.77Å; V811-P817 HydrophobicContact CG1-CB 3.72Å; V811-P817 HydrophobicContact CG2-CB 4.5Å; T814-P817 HydrophobicContact CG2-CB 4.04Å; T815-P817 WeakPolarHBondContact O-CD 3.37Å; P817-F819 HydrophobicContact CB-CE1 4.31Å; P817-F819 HydrophobicContact CB-CE2 3.89Å; P817-F819 HydrophobicContact CB-CZ 3.73Å; P817-F819 HydrophobicContact CG-CE2 3.67Å; P817-F819 HydrophobicContact CG-CZ 3.77Å
818V97.2Very high93.4Very high75 Ų7558.8 Ų58.846%0.45532%0.323SS..EExtended strand (participates in β ladder)trans-87117.3168.9-176.30000109.3E776 N820E776-V818 HydrophobicContact CB-CB 4.49Å; E776-V818 HydrophobicContact CB-CG2 4.17Å; V818-N820 VanDerWaalsContact CG1-ND2 3.26Å; V818-N820 WeakPolarHBondContact CG1-ND2 3.44Å
819F96.6Very high93Very high23 Ų2361.5 Ų61.510%0.10133%0.332CS..EExtended strand (participates in β ladder)trans-97.6-41.4-178.4-67-68.7000113.4V774 K775 S790 V792 T808 V811 P817 H821V774-F819 HydrophobicContact CG1-CB 4.19Å; V774-F819 HydrophobicContact CG1-CD2 3.92Å; V774-F819 HydrophobicContact CG1-CG 4.33Å; K775-F819 PolarHBondContact O-N 3.23Å; S790-F819 VanDerWaalsContact O-CE1 3.32Å; S790-F819 WeakPolarHBondContact O-CE1 3.37Å; V792-F819 HydrophobicContact CG2-CD2 4.02Å; V792-F819 HydrophobicContact CG2-CE2 3.61Å; V792-F819 HydrophobicContact CG2-CZ 3.91Å; T808-F819 HydrophobicContact CG2-CB 4.17Å; T808-F819 HydrophobicContact CG2-CD1 4.08Å; T808-F819 HydrophobicContact CG2-CG 4.13Å; T808-F819 VanDerWaalsContact OG1-CD1 3.32Å; T808-F819 WeakPolarHBondContact OG1-CD1 3.33Å; T808-F819 WeakPolarHBondContact OG1-CE1 3.43Å; V811-F819 HydrophobicContact CB-CD1 4.46Å; V811-F819 HydrophobicContact CB-CE1 4.04Å; V811-F819 HydrophobicContact CG2-CD1 3.56Å; V811-F819 HydrophobicContact CG2-CE1 3.6Å; V811-F819 HydrophobicContact CG2-CG 4.49Å; P817-F819 HydrophobicContact CB-CE1 4.31Å; P817-F819 HydrophobicContact CB-CE2 3.89Å; P817-F819 HydrophobicContact CB-CZ 3.73Å; P817-F819 HydrophobicContact CG-CE2 3.67Å; P817-F819 HydrophobicContact CG-CZ 3.77Å; F819-H821 VanDerWaalsContact C-N 3.32Å; F819-H821 PolarHBondContact O-N 2.98Å
820N96.3Very high92.5Very high99 Ų9954.6 Ų54.653%0.52932%0.316SS..EExtended strand (participates in β ladder)trans38.557-174.3-81.1-40.2000113.8W773 V774 K775 V818W773-N820 PolarHBondContact NE1-OD1 2.98Å; V774-N820 WeakPolarHBondContact O-CA 3.5Å; V774-N820 PolarHBondContact O-N 3.32Å; K775-N820 PolarHBondContact O-N 3.45Å; V818-N820 VanDerWaalsContact CG1-ND2 3.26Å; V818-N820 WeakPolarHBondContact CG1-ND2 3.44Å
821H97Very high92.3Very high64 Ų6456 Ų5630%0.29631%0.312SS..EExtended strand (participates in β ladder)trans-130.2120.8-171.5-177.376.2000111.5V774 T808 F819V774-H821 PolarHBondContact N-O 3.46Å; V774-H821 PolarHBondContact O-N 3.23Å; T808-H821 HydrophobicContact CG2-CB 4.01Å; F819-H821 VanDerWaalsContact C-N 3.32Å; F819-H821 PolarHBondContact O-N 2.98Å
822T97Very high92.2Very high59 Ų5954.9 Ų54.936%0.36231%0.305SS..EExtended strand (participates in β ladder)trans-93.2128.2175.1-48.70000110.5H771 I772 W773 V824 W893H771-T822 HydrophobicContact CB-CG2 4.48Å; I772-T822 CarbonylContact O-C 3.55Å; I772-T822 WeakPolarHBondContact O-CA 3.43Å; W773-T822 HydrophobicContact CB-CG2 4.45Å; T822-V824 HydrophobicContact CG2-CG2 4.21Å; T822-W893 HydrophobicContact CG2-CH2 3.98Å
823M96.3Very high92.4Very high0 Ų053.1 Ų53.10%029%0.286CS..EExtended strand (participates in β ladder)trans-107.1135.7169.5-57.5-176.6-16100107.9I772 C794 Q806 T808 Y825I772-M823 PolarHBondContact N-O 3.07Å; I772-M823 PolarHBondContact O-N 3.38Å; C794-M823 HydrophobicContact CB-CE 4.26Å; C794-M823 HydrophobicContact CB-SD 3.31Å; C794-M823 WeakPolarHBondContact CB-SD 3.15Å; Q806-M823 HydrophobicContact CB-CB 4.3Å; Q806-M823 HydrophobicContact CB-CG 4.03Å; Q806-M823 HydrophobicContact CB-SD 3.51Å; Q806-M823 VanDerWaalsContact CB-SD 3.51Å; T808-M823 HydrophobicContact CG2-CE 3.53Å; M823-Y825 HydrophobicContact CB-CE2 4.05Å
824V95.2Very high92.6Very high55 Ų5550.7 Ų50.733%0.33328%0.278SS..EExtended strand (participates in β ladder)trans-121.7136.5-177.6-174.90000109E769 H771 Q806 T822E769-V824 HydrophobicContact CB-CG1 4.21Å; H771-V824 WeakPolarHBondContact ND1-CG2 3.4Å; Q806-V824 PolarHBondContact NE2-O 3.02Å; T822-V824 HydrophobicContact CG2-CG2 4.21Å
825Y93.7Very high92.7Very high14 Ų1451 Ų516%0.05528%0.277CS..EExtended strand (participates in β ladder)trans-126.7128.4-179.3-70.8-96.4000110.3E769 V770 I772 C794 I796 S804 Q806 M823E769-Y825 VanDerWaalsContact CA-O 3.31Å; E769-Y825 WeakPolarHBondContact CA-O 3.42Å; V770-Y825 PolarHBondContact N-O 2.8Å; V770-Y825 PolarHBondContact O-N 3.39Å; I772-Y825 HydrophobicContact CD1-CD2 3.82Å; I772-Y825 HydrophobicContact CD1-CE2 3.77Å; C794-Y825 WeakPolarHBondContact CB-OH 3.29Å; C794-Y825 PolarHBondContact O-OH 3.18Å; C794-Y825 PolarHBondContact SG-OH 2.9Å; I796-Y825 HydrophobicContact CB-CD1 4.47Å; I796-Y825 HydrophobicContact CD1-CD1 4.3Å; I796-Y825 HydrophobicContact CD1-CD2 4.07Å; I796-Y825 HydrophobicContact CD1-CE1 4.41Å; I796-Y825 HydrophobicContact CD1-CE2 4.22Å; I796-Y825 HydrophobicContact CD1-CG 4.1Å; I796-Y825 HydrophobicContact CG1-CD1 3.39Å; I796-Y825 HydrophobicContact CG1-CD2 4.05Å; I796-Y825 HydrophobicContact CG1-CE1 3.56Å; I796-Y825 HydrophobicContact CG1-CE2 4.22Å; I796-Y825 HydrophobicContact CG1-CG 3.63Å; S804-Y825 WeakPolarHBondContact O-CE1 3.35Å; S804-Y825 PolarHBondContact O-OH 2.82Å; Q806-Y825 HydrophobicContact CG-CE1 4.49Å; M823-Y825 HydrophobicContact CB-CE2 4.05Å
826D91.3Very high92.8Very high114 Ų11448.7 Ų48.761%0.6126%0.263SS*.EExtended strand (participates in β ladder)trans-93.2154.8-176.662.2-48.8000112.8
827G87.8Confident92.8Very high32 Ų3245.7 Ų45.733%0.3325%0.247SC..EExtended strand (participates in β ladder)trans94.120.6162.700000116.5G768G768-G827 PolarHBondContact O-N 2.86Å
828F89.7Confident92.8Very high13 Ų1345.7 Ų45.76%0.05725%0.247CC..EExtended strand (participates in β ladder)trans-84.8129.5176.2-67.2-96000112.1Y754 T767 G768 V770 I796 D832 L833 A836Y754-F828 HydrophobicContact CE2-CB 4.33Å; T767-F828 CarbonylContact C-O 3.59Å; T767-F828 VanDerWaalsContact CA-O 3.26Å; T767-F828 WeakPolarHBondContact CA-O 3.45Å; G768-F828 PolarHBondContact N-O 3.47Å; G768-F828 PolarHBondContact O-N 3.14Å; G768-F828 VanDerWaalsContact O-N 3.1Å; V770-F828 HydrophobicContact CB-CD2 4.04Å; V770-F828 HydrophobicContact CB-CE2 3.61Å; V770-F828 HydrophobicContact CB-CZ 3.98Å; V770-F828 HydrophobicContact CG2-CD1 4.1Å; V770-F828 HydrophobicContact CG2-CD2 3.56Å; V770-F828 HydrophobicContact CG2-CE1 4.09Å; V770-F828 HydrophobicContact CG2-CE2 3.55Å; V770-F828 HydrophobicContact CG2-CG 3.83Å; V770-F828 HydrophobicContact CG2-CZ 3.81Å; I796-F828 HydrophobicContact CD1-CZ 4.09Å; I796-F828 HydrophobicContact CG1-CZ 4.03Å; I796-F828 HydrophobicContact CG2-CE1 3.97Å; I796-F828 HydrophobicContact CG2-CZ 3.81Å; F828-D832 HydrophobicContact CD1-CB 4.5Å; F828-L833 HydrophobicContact CB-CD2 4.14Å; F828-L833 HydrophobicContact CD1-CD2 3.75Å; F828-L833 HydrophobicContact CE1-CD2 4.41Å; F828-L833 HydrophobicContact CG-CD2 4.11Å; F828-A836 HydrophobicContact CE1-CB 4.12Å
829R86.9Confident92.7Very high63 Ų6342.1 Ų42.124%0.23823%0.225CC..  trans-82.1160.8160-61.4167.7158.4-109-18.3110.4P494 T767 E831 D832 L833P494-R829 VanDerWaalsContact CG-CZ 3.46Å; P494-R829 VanDerWaalsContact CG-NH2 3.35Å; T767-R829 HydrophobicContact CG2-CG 4.1Å; R829-E831 VanDerWaalsContact C-N 3.26Å; R829-E831 HydrophobicContact CB-CG 4.01Å; R829-E831 IonicContact NH1-OE1 3.93Å; R829-E831 PolarHBondContact NH1-OE1 2.71Å; R829-E831 PolarHBondContact O-N 2.86Å; R829-D832 HydrophobicContact CB-CB 4.26Å; R829-D832 WeakPolarHBondContact CB-OD2 3.44Å; R829-D832 VanDerWaalsContact CG-OD2 3.26Å; R829-D832 WeakPolarHBondContact CG-OD2 3.47Å; R829-D832 PolarHBondContact N-OD2 2.8Å; R829-D832 PolarHBondContact O-N 3.38Å; R829-D832 VanDerWaalsContact O-N 3.08Å; R829-L833 PolarHBondContact O-N 3.46Å
830P85.3Confident92.7Very high74 Ų7441 Ų4148%0.48122%0.22SC..THydrogen-bonded Turntrans-52.6-46.3170.8-24.635000112D832 L833P830-D832 PolarHBondContact O-N 2.89Å; P830-L833 WeakPolarHBondContact O-CB 3.36Å; P830-L833 PolarHBondContact O-N 3.38Å
831E88.3Confident92.6Very high92 Ų9236.6 Ų36.643%0.4320%0.197SC..THydrogen-bonded Turntrans-65.7-30.5176.349.3-85.4-167.400114.2R829 L833 M834R829-E831 VanDerWaalsContact C-N 3.26Å; R829-E831 HydrophobicContact CB-CG 4.01Å; R829-E831 IonicContact NH1-OE1 3.93Å; R829-E831 PolarHBondContact NH1-OE1 2.71Å; R829-E831 PolarHBondContact O-N 2.86Å; E831-L833 PolarHBondContact O-N 2.76Å; E831-M834 HydrophobicContact CB-CE 4.24Å; E831-M834 WeakPolarHBondContact O-CB 3.37Å; E831-M834 PolarHBondContact O-N 2.96Å
832D91.1Very high92.5Very high12 Ų1233.5 Ų33.56%0.06418%0.183CC..Hα-helixtrans-67.6-25.2176.5-59.2-31.3000111.9V495 F828 R829 P830 M834 E835 A836V495-D832 WeakPolarHBondContact CG2-OD2 3.5Å; F828-D832 HydrophobicContact CD1-CB 4.5Å; R829-D832 HydrophobicContact CB-CB 4.26Å; R829-D832 WeakPolarHBondContact CB-OD2 3.44Å; R829-D832 VanDerWaalsContact CG-OD2 3.26Å; R829-D832 WeakPolarHBondContact CG-OD2 3.47Å; R829-D832 PolarHBondContact N-OD2 2.8Å; R829-D832 PolarHBondContact O-N 3.38Å; R829-D832 VanDerWaalsContact O-N 3.08Å; P830-D832 PolarHBondContact O-N 2.89Å; D832-M834 PolarHBondContact O-N 2.91Å; D832-E835 PolarHBondContact O-N 2.84Å; D832-A836 WeakPolarHBondContact O-CB 3.47Å; D832-A836 PolarHBondContact O-N 2.87Å
833L92.2Very high92.2Very high3 Ų332.1 Ų32.12%0.01617%0.171CC..Hα-helixtrans-67.6-24176.5-61.1172000112.8Y754 V770 F828 R829 P830 E831 F860 W883 M886 V887Y754-L833 HydrophobicContact CD1-CD1 3.71Å; Y754-L833 HydrophobicContact CD2-CD1 4Å; Y754-L833 HydrophobicContact CD2-CD2 4.21Å; Y754-L833 HydrophobicContact CE1-CD1 3.62Å; Y754-L833 HydrophobicContact CE2-CD1 3.93Å; Y754-L833 HydrophobicContact CE2-CD2 4.36Å; Y754-L833 HydrophobicContact CG-CD1 3.91Å; V770-L833 HydrophobicContact CG2-CD2 3.68Å; F828-L833 HydrophobicContact CB-CD2 4.14Å; F828-L833 HydrophobicContact CD1-CD2 3.75Å; F828-L833 HydrophobicContact CE1-CD2 4.41Å; F828-L833 HydrophobicContact CG-CD2 4.11Å; R829-L833 PolarHBondContact O-N 3.46Å; P830-L833 WeakPolarHBondContact O-CB 3.36Å; P830-L833 PolarHBondContact O-N 3.38Å; E831-L833 PolarHBondContact O-N 2.76Å; L833-F860 WeakPolarHBondContact O-CD2 3.24Å; L833-F860 VanDerWaalsContact O-CE2 3.3Å; L833-F860 WeakPolarHBondContact O-CE2 3.42Å; L833-W883 HydrophobicContact CD2-CZ2 4.2Å; L833-W883 PolarHBondContact O-NE1 2.9Å; L833-M886 HydrophobicContact CD2-CE 4.4Å; L833-V887 HydrophobicContact CB-CG2 4.27Å; L833-V887 HydrophobicContact CD1-CG2 4.3Å
834M91.7Very high91.9Very high111 Ų11132.1 Ų32.155%0.54717%0.171SC..Hα-helixtrans-74.1-32.1175.5-56.5-167.4-57.500111.8E831 D832 F860 M873E831-M834 HydrophobicContact CB-CE 4.24Å; E831-M834 WeakPolarHBondContact O-CB 3.37Å; E831-M834 PolarHBondContact O-N 2.96Å; D832-M834 PolarHBondContact O-N 2.91Å; M834-F860 HydrophobicContact CG-CE2 4.4Å; M834-M873 WeakPolarHBondContact O-CE 3.44Å
835E92.3Very high91.5Very high51 Ų5133.4 Ų33.424%0.23817%0.173CC..Hα-helixtrans-104.4-4.5-169.5-61.8-77.8-147.900113.4D832 S865 Y866D832-E835 PolarHBondContact O-N 2.84Å; E835-S865 PolarHBondContact O-OG 3.49Å; E835-S865 VanDerWaalsContact OE2-CA 3.24Å; E835-S865 WeakPolarHBondContact OE2-CA 3.19Å; E835-Y866 HydrophobicContact CB-CD1 4.27Å; E835-Y866 HydrophobicContact CB-CD2 3.89Å; E835-Y866 HydrophobicContact CB-CE1 3.97Å; E835-Y866 HydrophobicContact CB-CE2 3.52Å; E835-Y866 HydrophobicContact CB-CG 4.23Å; E835-Y866 HydrophobicContact CG-CD1 4.26Å; E835-Y866 HydrophobicContact CG-CE1 4.23Å; E835-Y866 HydrophobicContact CG-CE2 4.49Å; E835-Y866 HydrophobicContact CG-CG 4.44Å; E835-Y866 WeakPolarHBondContact OE1-CA 3.38Å; E835-Y866 PolarHBondContact OE1-N 2.85Å; E835-Y866 PolarHBondContact OE2-N 2.84Å
836A93.3Very high90.8Very high4 Ų436.7 Ų36.73%0.03319%0.186CC..  trans-102.5157.7-178.500000113.5I796 L797 F828 D832I796-A836 HydrophobicContact CG2-CB 4.36Å; L797-A836 WeakPolarHBondContact O-CA 3.39Å; F828-A836 HydrophobicContact CE1-CB 4.12Å; D832-A836 WeakPolarHBondContact O-CB 3.47Å; D832-A836 PolarHBondContact O-N 2.87Å
837C94.4Very high90.2Very high1 Ų138.5 Ų38.51%0.00719%0.188CC..EExtended strand (participates in β ladder)trans-142.7140.4174.7-175.90000111.7L797 W872 M873L797-C837 HydrophobicContact CB-CB 4.48Å; L797-C837 PolarHBondContact N-O 3.39Å; L797-C837 PolarHBondContact O-N 2.77Å; C837-W872 HydrophobicContact CB-CE3 3.84Å; C837-W872 HydrophobicContact CB-CZ3 3.69Å; C837-M873 HydrophobicContact CB-SD 3.91Å
838V95.6Very high89.7Confident0 Ų045 Ų450%021%0.214CC..EExtended strand (participates in β ladder)trans-91.3107.1175.6-174.20000110.1I772 I796 L840 R857 I858 W883I772-V838 HydrophobicContact CD1-CG1 3.61Å; I772-V838 HydrophobicContact CD1-CG2 4.06Å; I772-V838 HydrophobicContact CG1-CG1 4.49Å; I796-V838 HydrophobicContact CD1-CB 4.43Å; I796-V838 HydrophobicContact CD1-CG1 4.39Å; I796-V838 HydrophobicContact CD1-CG2 3.81Å; V838-L840 HydrophobicContact CG1-CD1 4.39Å; V838-L840 HydrophobicContact CG1-CG 4.04Å; V838-R857 WeakPolarHBondContact O-CA 3.31Å; V838-I858 HydrophobicContact CB-CB 4.31Å; V838-I858 PolarHBondContact N-O 2.84Å; V838-I858 PolarHBondContact O-N 2.92Å; V838-W883 HydrophobicContact CG2-CE3 4.37Å; V838-W883 HydrophobicContact CG2-CH2 3.82Å; V838-W883 HydrophobicContact CG2-CZ3 3.46Å; V838-W883 VanDerWaalsContact CG2-CZ3 3.46Å
839E95.1Very high88.8Confident1 Ų146.8 Ų46.81%0.00523%0.227CC..EExtended strand (participates in β ladder)trans-88.4104.9172-172.4-179.17800110C794 T795 L797 R805 T841 R857 L903 A906C794-E839 CarbonylContact C-O 3.43Å; C794-E839 WeakPolarHBondContact CA-O 3.22Å; T795-E839 PolarHBondContact N-O 2.99Å; T795-E839 PolarHBondContact O-N 3.28Å; L797-E839 HydrophobicContact CD1-CB 4Å; L797-E839 HydrophobicContact CG-CB 4.2Å; R805-E839 IonicContact NH2-OE1 3.59Å; E839-T841 HydrophobicContact CG-CG2 4.11Å; E839-R857 HydrophobicContact CB-CG 4.47Å; E839-R857 HydrophobicContact CG-CG 4.34Å; E839-R857 IonicContact OE2-CZ 3.64Å; E839-R857 IonicContact OE2-NE 2.73Å; E839-R857 PolarHBondContact OE2-NE 3Å; E839-R857 IonicContact OE2-NH2 3.62Å; E839-R857 PolarHBondContact OE2-NH2 3.04Å; E839-L903 HydrophobicContact CG-CD1 4.27Å; E839-A906 PolarHBondContact OE2-N 3.4Å
840L95.9Very high88.6Confident0 Ų044.6 Ų44.60%022%0.22CC..EExtended strand (participates in β ladder)trans-100.4128.2172.9-74.5166.4000109.8M748 L750 I772 V774 V792 C794 V838 G855 L856 I858M748-L840 HydrophobicContact SD-CB 4.46Å; M748-L840 HydrophobicContact SD-CD1 4Å; L750-L840 HydrophobicContact CD1-CD1 4.4Å; L750-L840 HydrophobicContact CD2-CD1 4.07Å; I772-L840 HydrophobicContact CG2-CD1 4.37Å; I772-L840 HydrophobicContact CG2-CD2 4.41Å; V774-L840 HydrophobicContact CG2-CD2 4.07Å; V792-L840 HydrophobicContact CG1-CB 4.46Å; V792-L840 HydrophobicContact CG1-CD2 3.87Å; C794-L840 HydrophobicContact CB-CD2 3.76Å; V838-L840 HydrophobicContact CG1-CD1 4.39Å; V838-L840 HydrophobicContact CG1-CG 4.04Å; L840-G855 CarbonylContact O-C 3.49Å; L840-G855 WeakPolarHBondContact O-CA 3.3Å; L840-L856 HydrophobicContact CB-CB 4.42Å; L840-L856 PolarHBondContact N-O 2.79Å; L840-L856 PolarHBondContact O-N 3.5Å; L840-I858 HydrophobicContact CD1-CD1 3.99Å
841T94.4Very high88.5Confident5 Ų541.4 Ų41.43%0.03120%0.198CC..EExtended strand (participates in β ladder)trans-133.8129.6-177.552.80000111.8V792 K793 E839 W843 F852 L903V792-T841 CarbonylContact C-O 3.47Å; V792-T841 VanDerWaalsContact CA-O 3.29Å; V792-T841 WeakPolarHBondContact CA-O 3.15Å; K793-T841 WeakPolarHBondContact CB-OG1 3.42Å; K793-T841 PolarHBondContact N-O 2.93Å; K793-T841 PolarHBondContact O-N 2.82Å; K793-T841 PolarHBondContact O-OG1 2.96Å; E839-T841 HydrophobicContact CG-CG2 4.11Å; T841-W843 VanDerWaalsContact CB-NE1 3.31Å; T841-W843 PolarHBondContact OG1-NE1 2.69Å; T841-F852 HydrophobicContact CG2-CE2 3.83Å; T841-F852 HydrophobicContact CG2-CZ 4.48Å; T841-L903 HydrophobicContact CG2-CD1 4.24Å
842V94.4Very high88.4Confident0 Ų037.8 Ų37.80%018%0.181CC..EExtended strand (participates in β ladder)trans-98.4134-179.2-1640000110.4M748 L780 F791 V792 F852 L853 G854 L900M748-V842 HydrophobicContact CE-CG2 3.39Å; L780-V842 HydrophobicContact CD1-CG1 3.94Å; L780-V842 HydrophobicContact CD2-CG1 4.17Å; F791-V842 WeakPolarHBondContact O-CA 3.48Å; V792-V842 HydrophobicContact CG2-CG2 4.26Å; V842-F852 WeakPolarHBondContact O-CD2 3.24Å; V842-L853 HydrophobicContact CB-CB 4.43Å; V842-L853 HydrophobicContact CG1-CD1 4.16Å; V842-L853 PolarHBondContact O-N 2.89Å; V842-G854 PolarHBondContact N-O 2.83Å; V842-L900 HydrophobicContact CG2-CD1 3.97Å; V842-L900 HydrophobicContact CG2-CD2 3.82Å
843W92.3Very high88.3Confident30 Ų3037.2 Ų37.211%0.11418%0.178CC..EExtended strand (participates in β ladder)trans-137.5133.3-173.7-59.377.8000111.5S790 F791 K793 T841 N850 Q851 F852 I905S790-W843 CarbonylContact C-O 3.42Å; S790-W843 VanDerWaalsContact CA-O 3.26Å; S790-W843 WeakPolarHBondContact CA-O 3.22Å; F791-W843 HydrophobicContact CD1-CB 4.04Å; F791-W843 WeakPolarHBondContact CD1-O 3.14Å; F791-W843 HydrophobicContact CD2-CB 4.46Å; F791-W843 HydrophobicContact CE1-CB 3.54Å; F791-W843 HydrophobicContact CE2-CB 4.03Å; F791-W843 HydrophobicContact CE2-CG 4.26Å; F791-W843 HydrophobicContact CG-CB 4.48Å; F791-W843 HydrophobicContact CZ-CB 3.54Å; F791-W843 HydrophobicContact CZ-CG 4.05Å; F791-W843 PolarHBondContact N-O 3.18Å; F791-W843 PolarHBondContact O-N 3.03Å; K793-W843 HydrophobicContact CD-CD2 4.36Å; K793-W843 HydrophobicContact CD-CG 4.25Å; T841-W843 VanDerWaalsContact CB-NE1 3.31Å; T841-W843 PolarHBondContact OG1-NE1 2.69Å; W843-N850 HydrophobicContact CE3-CB 3.9Å; W843-Q851 CarbonylContact C-O 3.57Å; W843-Q851 VanDerWaalsContact CA-O 3.27Å; W843-Q851 WeakPolarHBondContact CA-O 3.23Å; W843-F852 HydrophobicContact CD2-CB 4.4Å; W843-F852 HydrophobicContact CD2-CD2 4.3Å; W843-F852 AromaticContact CE2-CD2 3.98Å; W843-F852 HydrophobicContact CE3-CB 3.98Å; W843-F852 HydrophobicContact CH2-CB 4.17Å; W843-F852 HydrophobicContact CH2-CD2 4.48Å; W843-F852 HydrophobicContact CZ2-CD2 4.08Å; W843-F852 HydrophobicContact CZ3-CB 3.87Å; W843-I905 HydrophobicContact CH2-CD1 3.7Å; W843-I905 HydrophobicContact CZ2-CD1 3.7Å
844D89.8Confident88.2Confident0 Ų037.1 Ų37.10%018%0.177CC..EExtended strand (participates in β ladder)trans-80130.8163.6171.346.4000110.7L788 N789 N850 Q851 L853L788-D844 HydrophobicContact CD2-CB 4.07Å; N789-D844 PolarHBondContact N-OD1 3.37Å; D844-N850 CarbonylContact O-C 3.49Å; D844-N850 WeakPolarHBondContact O-CA 3.46Å; D844-Q851 HydrophobicContact CB-CB 4.39Å; D844-Q851 PolarHBondContact N-O 2.88Å; D844-Q851 PolarHBondContact O-N 2.84Å; D844-L853 HydrophobicContact CB-CD1 4.34Å; D844-L853 HydrophobicContact CB-CD2 4.17Å; D844-L853 HydrophobicContact CB-CG 4.44Å
845H86.7Confident88.3Confident82 Ų8231.8 Ų31.838%0.3815%0.151SC..EExtended strand (participates in β ladder)trans-94.793.6175-177.1-84.2000111.9N789 F791 N850N789-H845 HydrophobicContact CB-CB 4.24Å; N789-H845 PolarHBondContact ND2-O 3.21Å; N789-H845 WeakPolarHBondContact O-CB 3.01Å; N789-H845 PolarHBondContact O-N 2.89Å; F791-H845 HydrophobicContact CD1-CB 4.02Å; F791-H845 HydrophobicContact CE1-CB 3.86Å; H845-N850 PolarHBondContact CD2-OD1 2.91Å; H845-N850 VanDerWaalsContact CD2-OD1 3.29Å
846Y79Confident88.4Confident82 Ų8229.4 Ų29.432%0.32214%0.14SC..EExtended strand (participates in β ladder)trans-103.498.4177.1-168.2-94.1000112.7L848 T849Y846-L848 PolarHBondContact O-N 3.26Å; Y846-T849 CarbonylContact C-O 3.59Å; Y846-T849 PolarHBondContact N-O 3.06Å; Y846-T849 PolarHBondContact O-N 2.95Å; Y846-T849 VanDerWaalsContact O-O 3.09Å; Y846-T849 PolarHBondContact O-OG1 2.93Å
847K78.2Confident88.5Confident153 Ų15329.3 Ų29.367%0.66514%0.139SC*.THydrogen-bonded Turntrans59.5-80.2176.4-61.9175.3177.3165.20115.2
848L76.9Confident88.6Confident167 Ų16729.2 Ų29.287%0.87414%0.139SC*.THydrogen-bonded Turntrans-132.58.9-176.6-69.7170.2000111.2Y846Y846-L848 PolarHBondContact O-N 3.26Å
849T70.8Confident88.6Confident52 Ų5229.2 Ų29.232%0.31914%0.139SC..EExtended strand (participates in β ladder)trans-134.5120.8-178.856.90000109.8Y846Y846-T849 CarbonylContact C-O 3.59Å; Y846-T849 PolarHBondContact N-O 3.06Å; Y846-T849 PolarHBondContact O-N 2.95Å; Y846-T849 VanDerWaalsContact O-O 3.09Å; Y846-T849 PolarHBondContact O-OG1 2.93Å
850N83.6Confident88.6Confident16 Ų1631.7 Ų31.79%0.08615%0.149CC..EExtended strand (participates in β ladder)trans-80.1143.3168.5-67.1-48.1000110E586 S588 F791 W843 D844 H845E586-N850 VanDerWaalsContact CD-ND2 3.34Å; E586-N850 PolarHBondContact OE1-ND2 3.49Å; E586-N850 PolarHBondContact OE2-ND2 3.39Å; E586-N850 VanDerWaalsContact OE2-ND2 3.13Å; S588-N850 WeakPolarHBondContact CB-O 3.39Å; S588-N850 PolarHBondContact OG-O 2.87Å; F791-N850 VanDerWaalsContact CE1-OD1 3.31Å; F791-N850 WeakPolarHBondContact CE1-OD1 3.37Å; F791-N850 HydrophobicContact CZ-CB 4.49Å; F791-N850 WeakPolarHBondContact CZ-OD1 3.27Å; W843-N850 HydrophobicContact CE3-CB 3.9Å; D844-N850 CarbonylContact O-C 3.49Å; D844-N850 WeakPolarHBondContact O-CA 3.46Å; H845-N850 PolarHBondContact CD2-OD1 2.91Å; H845-N850 VanDerWaalsContact CD2-OD1 3.29Å
851Q82.5Confident88.4Confident8 Ų833 Ų334%0.03716%0.163CC..EExtended strand (participates in β ladder)trans-124.6120.5176.4178.8164.2-4.400109.5S590 L783 R784 W843 D844S590-Q851 PolarHBondContact OG-NE2 3.36Å; S590-Q851 VanDerWaalsContact OG-NE2 3.11Å; L783-Q851 HydrophobicContact CD1-CG 4.35Å; R784-Q851 VanDerWaalsContact CZ-OE1 3.28Å; W843-Q851 CarbonylContact C-O 3.57Å; W843-Q851 VanDerWaalsContact CA-O 3.27Å; W843-Q851 WeakPolarHBondContact CA-O 3.23Å; D844-Q851 HydrophobicContact CB-CB 4.39Å; D844-Q851 PolarHBondContact N-O 2.88Å; D844-Q851 PolarHBondContact O-N 2.84Å
852F86.5Confident88.3Confident16 Ų1636.7 Ų36.77%0.0719%0.186CC..EExtended strand (participates in β ladder)trans-67.7134.1177.6-178.2-122.1000110.3M592 T841 V842 W843 G854 M902 L903M592-F852 HydrophobicContact CE-CD1 4.24Å; M592-F852 HydrophobicContact SD-CB 4.08Å; M592-F852 HydrophobicContact SD-CD1 4.2Å; M592-F852 HydrophobicContact SD-CG 4.44Å; T841-F852 HydrophobicContact CG2-CE2 3.83Å; T841-F852 HydrophobicContact CG2-CZ 4.48Å; V842-F852 WeakPolarHBondContact O-CD2 3.24Å; W843-F852 HydrophobicContact CD2-CB 4.4Å; W843-F852 HydrophobicContact CD2-CD2 4.3Å; W843-F852 AromaticContact CE2-CD2 3.98Å; W843-F852 HydrophobicContact CE3-CB 3.98Å; W843-F852 HydrophobicContact CH2-CB 4.17Å; W843-F852 HydrophobicContact CH2-CD2 4.48Å; W843-F852 HydrophobicContact CZ2-CD2 4.08Å; W843-F852 HydrophobicContact CZ3-CB 3.87Å; F852-G854 VanDerWaalsContact CE2-C 3.4Å; F852-G854 WeakPolarHBondContact CE2-O 3.06Å; F852-M902 HydrophobicContact CD1-SD 3.94Å; F852-M902 HydrophobicContact CE1-SD 3.74Å; F852-L903 HydrophobicContact CZ-CB 4.18Å
853L88.2Confident88Confident0 Ų038.1 Ų38.10%020%0.2CC..EExtended strand (participates in β ladder)trans-104.9-47.9178.3-55.7-178.9000110.8R745 L780 L783 L788 V842 D844R745-L853 PolarHBondContact NH1-O 2.7Å; L780-L853 HydrophobicContact CB-CD1 4.3Å; L780-L853 HydrophobicContact CD1-CD1 4.08Å; L783-L853 HydrophobicContact CD1-CD2 3.86Å; L783-L853 HydrophobicContact CG-CD2 4.18Å; L788-L853 HydrophobicContact CD1-CD1 4.14Å; V842-L853 HydrophobicContact CB-CB 4.43Å; V842-L853 HydrophobicContact CG1-CD1 4.16Å; V842-L853 PolarHBondContact O-N 2.89Å; D844-L853 HydrophobicContact CB-CD1 4.34Å; D844-L853 HydrophobicContact CB-CD2 4.17Å; D844-L853 HydrophobicContact CB-CG 4.44Å
854G90.5Very high87.9Confident0 Ų041 Ų410%021%0.214CC..EExtended strand (participates in β ladder)trans176.2178.3178.900000111.3V842 F852 R901V842-G854 PolarHBondContact N-O 2.83Å; F852-G854 VanDerWaalsContact CE2-C 3.4Å; F852-G854 WeakPolarHBondContact CE2-O 3.06Å; G854-R901 CarbonylContact C-O 3.53Å; G854-R901 VanDerWaalsContact CA-O 3.32Å; G854-R901 WeakPolarHBondContact CA-O 3.38Å
855G93.6Very high88Confident0 Ų041.3 Ų41.30%022%0.216CC..EExtended strand (participates in β ladder)trans-163.2176.3179.200000114.1L840 R901L840-G855 CarbonylContact O-C 3.49Å; L840-G855 WeakPolarHBondContact O-CA 3.3Å; G855-R901 PolarHBondContact N-O 3.19Å; G855-R901 WeakPolarHBondContact O-CB 3.31Å; G855-R901 PolarHBondContact O-N 3.04Å
856L95.3Very high88.2Confident0 Ų041 Ų410%021%0.212CC..EExtended strand (participates in β ladder)trans-127.4154177.9-57.9174.7000110M748 L750 L840 I858 E879 L898 P899 L900M748-L856 HydrophobicContact CB-CD1 4.06Å; M748-L856 HydrophobicContact SD-CD1 4.29Å; L750-L856 HydrophobicContact CD2-CD1 3.58Å; L840-L856 HydrophobicContact CB-CB 4.42Å; L840-L856 PolarHBondContact N-O 2.79Å; L840-L856 PolarHBondContact O-N 3.5Å; L856-I858 HydrophobicContact CB-CD1 4.38Å; L856-I858 HydrophobicContact CB-CG1 4.14Å; L856-I858 HydrophobicContact CD1-CD1 4.3Å; L856-E879 VanDerWaalsContact CA-OE1 3.24Å; L856-E879 WeakPolarHBondContact CA-OE1 3.2Å; L856-E879 WeakPolarHBondContact CB-OE1 3.5Å; L856-L898 HydrophobicContact CD1-CB 3.72Å; L856-L898 HydrophobicContact CD1-CD1 3.97Å; L856-L898 HydrophobicContact CD1-CG 4.5Å; L856-L898 HydrophobicContact CD2-CB 3.8Å; L856-L898 HydrophobicContact CG-CB 4.43Å; L856-P899 VanDerWaalsContact CD2-O 3.23Å; L856-P899 WeakPolarHBondContact CD2-O 3.37Å; L856-L900 HydrophobicContact CD2-CD2 4.34Å; L856-L900 HydrophobicContact CG-CD2 4.09Å
857R95.4Very high88.6Confident2 Ų240.2 Ų40.21%0.00823%0.229CC..EExtended strand (participates in β ladder)trans-130.9105.1170.5-78.4174.4172.3170.6-5.8109.3V838 E839 D871 W872 D874 S875 E879 L903 L904V838-R857 WeakPolarHBondContact O-CA 3.31Å; E839-R857 HydrophobicContact CB-CG 4.47Å; E839-R857 HydrophobicContact CG-CG 4.34Å; E839-R857 IonicContact OE2-CZ 3.64Å; E839-R857 IonicContact OE2-NE 2.73Å; E839-R857 PolarHBondContact OE2-NE 3Å; E839-R857 IonicContact OE2-NH2 3.62Å; E839-R857 PolarHBondContact OE2-NH2 3.04Å; R857-D871 PolarHBondContact NH1-O 2.74Å; R857-D871 VanDerWaalsContact NH1-O 3.15Å; R857-W872 WeakPolarHBondContact CD-O 3.18Å; R857-D874 WeakPolarHBondContact CD-OD1 3.18Å; R857-D874 IonicContact CZ-OD1 3.55Å; R857-D874 IonicContact NE-OD1 3.47Å; R857-D874 IonicContact NH1-OD1 2.69Å; R857-D874 PolarHBondContact NH1-OD1 2.83Å; R857-D874 IonicContact NH1-OD2 3.84Å; R857-S875 WeakPolarHBondContact O-CA 3.3Å; R857-S875 VanDerWaalsContact O-CB 3.28Å; R857-S875 WeakPolarHBondContact O-CB 3.47Å; R857-S875 PolarHBondContact O-OG 3.13Å; R857-E879 PolarHBondContact N-OE1 3.46Å; R857-E879 VanDerWaalsContact O-CD 3.23Å; R857-L903 HydrophobicContact CG-CD1 3.89Å; R857-L903 HydrophobicContact CG-CD2 4.16Å; R857-L904 PolarHBondContact NH2-O 3.12Å
858I96.7Very high89.1Confident0 Ų037.2 Ų37.20%022%0.223CC..EExtended strand (participates in β ladder)trans-108.2114.3-169.4-45.3173.7000108.5L750 L752 V838 L840 L856 E879 L882 W883 L898L750-I858 HydrophobicContact CD1-CD1 3.76Å; L750-I858 HydrophobicContact CD2-CD1 3.97Å; L752-I858 HydrophobicContact CD1-CG2 3.94Å; V838-I858 HydrophobicContact CB-CB 4.31Å; V838-I858 PolarHBondContact N-O 2.84Å; V838-I858 PolarHBondContact O-N 2.92Å; L840-I858 HydrophobicContact CD1-CD1 3.99Å; L856-I858 HydrophobicContact CB-CD1 4.38Å; L856-I858 HydrophobicContact CB-CG1 4.14Å; L856-I858 HydrophobicContact CD1-CD1 4.3Å; I858-E879 HydrophobicContact CG1-CG 4.36Å; I858-E879 WeakPolarHBondContact CG2-O 3.49Å; I858-L882 HydrophobicContact CD1-CD2 4.22Å; I858-L882 HydrophobicContact CG2-CB 4.47Å; I858-L882 HydrophobicContact CG2-CD2 4.22Å; I858-L882 HydrophobicContact CG2-CG 4.46Å; I858-W883 HydrophobicContact CG2-CB 4.15Å; I858-W883 HydrophobicContact CG2-CE3 4.09Å; I858-L898 HydrophobicContact CD1-CD1 4.11Å; I858-L898 HydrophobicContact CG1-CD1 4.44Å
859G95.4Very high89.7Confident0 Ų036 Ų360%021%0.214CC..EExtended strand (participates in β ladder)trans178.6-174.2-169.100000109.8G861 S875 V880G859-G861 VanDerWaalsContact C-N 3.3Å; G859-G861 PolarHBondContact O-N 3.42Å; G859-S875 PolarHBondContact N-OG 3.1Å; G859-S875 WeakPolarHBondContact O-CB 3.39Å; G859-S875 PolarHBondContact O-OG 2.8Å; G859-V880 WeakPolarHBondContact O-CA 3.23Å; G859-V880 WeakPolarHBondContact O-CG2 3.24Å
860F94.4Very high90.5Very high52 Ų5235.2 Ų35.223%0.22821%0.208CC..  trans-77-1.9-176.8-79.6-81.8000115.8L833 M834 T862 M873 W883 E884 V887L833-F860 WeakPolarHBondContact O-CD2 3.24Å; L833-F860 VanDerWaalsContact O-CE2 3.3Å; L833-F860 WeakPolarHBondContact O-CE2 3.42Å; M834-F860 HydrophobicContact CG-CE2 4.4Å; F860-T862 HydrophobicContact CB-CG2 3.92Å; F860-T862 PolarHBondContact O-N 3.03Å; F860-M873 HydrophobicContact CB-CE 4.28Å; F860-W883 AromaticContact CD2-CD1 3.3Å; F860-W883 AromaticContact CD2-NE1 3.34Å; F860-W883 VanDerWaalsContact CD2-NE1 3.34Å; F860-W883 AromaticContact CE2-CD1 3.39Å; F860-W883 AromaticContact CE2-NE1 3.37Å; F860-W883 AromaticContact CG-CD1 3.88Å; F860-E884 HydrophobicContact CD1-CG 4.14Å; F860-E884 HydrophobicContact CE1-CG 3.75Å; F860-V887 HydrophobicContact CE2-CG2 4.18Å; F860-V887 HydrophobicContact CZ-CB 4.48Å; F860-V887 HydrophobicContact CZ-CG1 4.48Å; F860-V887 HydrophobicContact CZ-CG2 4.14Å
861G91.5Very high90.5Very high29 Ų2938.4 Ų38.430%0.29923%0.226SC..  trans64.215.1171.900000116.5G859 G863 M873G859-G861 VanDerWaalsContact C-N 3.3Å; G859-G861 PolarHBondContact O-N 3.42Å; G861-G863 PolarHBondContact O-N 2.97Å; G861-G863 VanDerWaalsContact O-N 3.16Å; G861-M873 CarbonylContact C-O 3.59Å; G861-M873 WeakPolarHBondContact CA-O 3.37Å
862T92.1Very high90.8Very high81 Ų8139.2 Ų39.250%0.49723%0.228SC..  trans-69.8-7.6-171.559.20000115.5F860 K864 M873F860-T862 HydrophobicContact CB-CG2 3.92Å; F860-T862 PolarHBondContact O-N 3.03Å; T862-K864 PolarHBondContact O-N 2.8Å; T862-K864 VanDerWaalsContact O-N 3.13Å; T862-K864 PolarHBondContact OG1-N 3.09Å; T862-K864 PolarHBondContact OG1-O 3.16Å; T862-M873 WeakPolarHBondContact OG1-CG 3.39Å
863G89.1Confident91Very high30 Ų3038.5 Ų38.531%0.30923%0.225SC..SBendtrans65.73-169.100000115.1G861 V870 M873G861-G863 PolarHBondContact O-N 2.97Å; G861-G863 VanDerWaalsContact O-N 3.16Å; G863-V870 PolarHBondContact O-N 3.29Å; G863-M873 PolarHBondContact N-O 3.09Å; G863-M873 VanDerWaalsContact N-O 3.16Å
864K90.6Very high91.2Very high91 Ų9141.4 Ų41.440%0.39624%0.24SC..EExtended strand (participates in β ladder)trans-135.2149.8-176.2-55.8-164-179.3-148.20111.5T862 T868 E869T862-K864 PolarHBondContact O-N 2.8Å; T862-K864 VanDerWaalsContact O-N 3.13Å; T862-K864 PolarHBondContact OG1-N 3.09Å; T862-K864 PolarHBondContact OG1-O 3.16Å; K864-T868 CarbonylContact C-O 3.31Å; K864-T868 VanDerWaalsContact CA-O 3.23Å; K864-T868 WeakPolarHBondContact CA-O 3.47Å; K864-E869 HydrophobicContact CD-CG 4Å; K864-E869 VanDerWaalsContact CE-CG 3.5Å; K864-E869 VanDerWaalsContact CE-OE1 3.3Å; K864-E869 WeakPolarHBondContact CE-OE1 3.13Å; K864-E869 HydrophobicContact CG-CG 3.95Å; K864-E869 IonicContact NZ-OE1 3.47Å; K864-E869 PolarHBondContact NZ-OE1 3.06Å
865S90.8Very high91.3Very high6 Ų642.2 Ų42.24%0.04225%0.246CC..EExtended strand (participates in β ladder)trans-146126.2174.9179.10000110.1E835 G867 T868 W872E835-S865 PolarHBondContact O-OG 3.49Å; E835-S865 VanDerWaalsContact OE2-CA 3.24Å; E835-S865 WeakPolarHBondContact OE2-CA 3.19Å; S865-G867 VanDerWaalsContact C-N 3.28Å; S865-G867 PolarHBondContact O-N 3.24Å; S865-T868 PolarHBondContact N-O 2.89Å; S865-T868 WeakPolarHBondContact O-CB 2.98Å; S865-T868 PolarHBondContact O-N 3.06Å; S865-W872 VanDerWaalsContact OG-CH2 3.22Å; S865-W872 WeakPolarHBondContact OG-CH2 3.25Å
866Y91.3Very high91.3Very high75 Ų7544.5 Ų44.529%0.29426%0.26SS..THydrogen-bonded Turntrans47.750.9-172.6-58.8-89.6000111.3P798 E835 T868P798-Y866 HydrophobicContact CG-CD2 4.21Å; P798-Y866 HydrophobicContact CG-CE2 3.76Å; E835-Y866 HydrophobicContact CB-CD1 4.27Å; E835-Y866 HydrophobicContact CB-CD2 3.89Å; E835-Y866 HydrophobicContact CB-CE1 3.97Å; E835-Y866 HydrophobicContact CB-CE2 3.52Å; E835-Y866 HydrophobicContact CB-CG 4.23Å; E835-Y866 HydrophobicContact CG-CD1 4.26Å; E835-Y866 HydrophobicContact CG-CE1 4.23Å; E835-Y866 HydrophobicContact CG-CE2 4.49Å; E835-Y866 HydrophobicContact CG-CG 4.44Å; E835-Y866 WeakPolarHBondContact OE1-CA 3.38Å; E835-Y866 PolarHBondContact OE1-N 2.85Å; E835-Y866 PolarHBondContact OE2-N 2.84Å; Y866-T868 PolarHBondContact O-N 3.15Å; Y866-T868 PolarHBondContact O-OG1 3.34Å
867G88.3Confident91.2Very high66 Ų6649.3 Ų49.368%0.6829%0.294SS*.THydrogen-bonded Turntrans68.9-6.2-176.600000116.5S865S865-G867 VanDerWaalsContact C-N 3.28Å; S865-G867 PolarHBondContact O-N 3.24Å
868T88.7Confident91.2Very high90 Ų9054 Ų5455%0.55232%0.316SS*.EExtended strand (participates in β ladder)trans-96.5136.3-176.5-53.90000111.1K864 S865 Y866K864-T868 CarbonylContact C-O 3.31Å; K864-T868 VanDerWaalsContact CA-O 3.23Å; K864-T868 WeakPolarHBondContact CA-O 3.47Å; S865-T868 PolarHBondContact N-O 2.89Å; S865-T868 WeakPolarHBondContact O-CB 2.98Å; S865-T868 PolarHBondContact O-N 3.06Å; Y866-T868 PolarHBondContact O-N 3.15Å; Y866-T868 PolarHBondContact O-OG1 3.34Å
869E88.2Confident91.2Very high143 Ų14354.1 Ų54.167%0.66832%0.316SS*.EExtended strand (participates in β ladder)trans-69.7133.5173.8-77.6170.3-17000111.8K864K864-E869 HydrophobicContact CD-CG 4Å; K864-E869 VanDerWaalsContact CE-CG 3.5Å; K864-E869 VanDerWaalsContact CE-OE1 3.3Å; K864-E869 WeakPolarHBondContact CE-OE1 3.13Å; K864-E869 HydrophobicContact CG-CG 3.95Å; K864-E869 IonicContact NZ-OE1 3.47Å; K864-E869 PolarHBondContact NZ-OE1 3.06Å
870V87.3Confident91.2Very high34 Ų3455.2 Ų55.221%0.20632%0.323CS..  trans-140.6142.4-170.2-71.60000113.8G863 W872 M873G863-V870 PolarHBondContact O-N 3.29Å; V870-W872 HydrophobicContact CB-CD2 4.25Å; V870-W872 HydrophobicContact CB-CG 4.34Å; V870-W872 HydrophobicContact CB-CZ2 4.24Å; V870-W872 HydrophobicContact CG1-CZ2 3.99Å; V870-W872 HydrophobicContact CG2-CD2 4.2Å; V870-W872 HydrophobicContact CG2-CZ2 4.14Å; V870-W872 PolarHBondContact O-N 3.35Å; V870-M873 HydrophobicContact CG2-CB 3.68Å
871D84.9Confident91.4Very high84 Ų8455.1 Ų55.145%0.44933%0.332SS..THydrogen-bonded Turntrans-80.18.5-178.565.1-26.1000114.7R857 S909R857-D871 PolarHBondContact NH1-O 2.74Å; R857-D871 VanDerWaalsContact NH1-O 3.15Å; D871-S909 WeakPolarHBondContact OD2-CB 3.25Å; D871-S909 PolarHBondContact OD2-OG 2.94Å; D871-S909 VanDerWaalsContact OD2-OG 3.11Å
872W88.4Confident91.6Very high24 Ų2454.1 Ų54.19%0.09132%0.32CS..THydrogen-bonded Turntrans-130.50.1-172.657.9-101.6000115.5L797 P798 C837 R857 S865 V870 D874 A906L797-W872 HydrophobicContact CB-CD2 3.89Å; L797-W872 HydrophobicContact CB-CE3 3.51Å; L797-W872 HydrophobicContact CB-CH2 3.87Å; L797-W872 HydrophobicContact CB-CZ2 4.24Å; L797-W872 HydrophobicContact CB-CZ3 3.51Å; L797-W872 HydrophobicContact CD1-CB 3.66Å; L797-W872 HydrophobicContact CD1-CD2 3.65Å; L797-W872 HydrophobicContact CD1-CE3 3.67Å; L797-W872 HydrophobicContact CD1-CG 3.67Å; L797-W872 HydrophobicContact CG-CD2 4.38Å; L797-W872 HydrophobicContact CG-CE3 4.24Å; P798-W872 HydrophobicContact CB-CH2 4.11Å; P798-W872 HydrophobicContact CB-CZ2 3.87Å; C837-W872 HydrophobicContact CB-CE3 3.84Å; C837-W872 HydrophobicContact CB-CZ3 3.69Å; R857-W872 WeakPolarHBondContact CD-O 3.18Å; S865-W872 VanDerWaalsContact OG-CH2 3.22Å; S865-W872 WeakPolarHBondContact OG-CH2 3.25Å; V870-W872 HydrophobicContact CB-CD2 4.25Å; V870-W872 HydrophobicContact CB-CG 4.34Å; V870-W872 HydrophobicContact CB-CZ2 4.24Å; V870-W872 HydrophobicContact CG1-CZ2 3.99Å; V870-W872 HydrophobicContact CG2-CD2 4.2Å; V870-W872 HydrophobicContact CG2-CZ2 4.14Å; V870-W872 PolarHBondContact O-N 3.35Å; W872-D874 WeakPolarHBondContact CA-OD1 3.49Å; W872-D874 PolarHBondContact O-N 3.5Å; W872-A906 HydrophobicContact CB-CB 4.03Å; W872-A906 HydrophobicContact CG-CB 4.25Å
873M90.5Very high91.9Very high2 Ų250.3 Ų50.31%0.0130%0.296CS..  trans-94.648.2171.8-162.864.9143.700109.5M834 C837 F860 G861 T862 G863 V870M834-M873 WeakPolarHBondContact O-CE 3.44Å; C837-M873 HydrophobicContact CB-SD 3.91Å; F860-M873 HydrophobicContact CB-CE 4.28Å; G861-M873 CarbonylContact C-O 3.59Å; G861-M873 WeakPolarHBondContact CA-O 3.37Å; T862-M873 WeakPolarHBondContact OG1-CG 3.39Å; G863-M873 PolarHBondContact N-O 3.09Å; G863-M873 VanDerWaalsContact N-O 3.16Å; V870-M873 HydrophobicContact CG2-CB 3.68Å
874D91.4Very high92.2Very high60 Ų6052.9 Ų52.932%0.32130%0.3SS..  trans-106.343.4-173.768.3-67.9000112.9R857 W872 R901R857-D874 WeakPolarHBondContact CD-OD1 3.18Å; R857-D874 IonicContact CZ-OD1 3.55Å; R857-D874 IonicContact NE-OD1 3.47Å; R857-D874 IonicContact NH1-OD1 2.69Å; R857-D874 PolarHBondContact NH1-OD1 2.83Å; R857-D874 IonicContact NH1-OD2 3.84Å; W872-D874 WeakPolarHBondContact CA-OD1 3.49Å; W872-D874 PolarHBondContact O-N 3.5Å; D874-R901 PolarHBondContact O-NH1 3.06Å; D874-R901 PolarHBondContact O-NH2 2.86Å; D874-R901 IonicContact OD2-CZ 3.95Å; D874-R901 IonicContact OD2-NH1 2.69Å; D874-R901 PolarHBondContact OD2-NH1 3.27Å; D874-R901 IonicContact OD2-NH2 3.5Å
875S93.6Very high92.5Very high17 Ų1754.1 Ų54.112%0.11931%0.305CS..  trans-66.4136.7176.7-590000111.9R857 G859 E879R857-S875 WeakPolarHBondContact O-CA 3.3Å; R857-S875 VanDerWaalsContact O-CB 3.28Å; R857-S875 WeakPolarHBondContact O-CB 3.47Å; R857-S875 PolarHBondContact O-OG 3.13Å; G859-S875 PolarHBondContact N-OG 3.1Å; G859-S875 WeakPolarHBondContact O-CB 3.39Å; G859-S875 PolarHBondContact O-OG 2.8Å; S875-E879 WeakPolarHBondContact CA-OE2 3.48Å
876T92.6Very high92.7Very high48 Ų4853.8 Ų53.829%0.29430%0.303SS..  trans-71.9166.2170.267.50000111.1E878 E879 V880T876-E878 PolarHBondContact O-N 3.23Å; T876-E878 VanDerWaalsContact O-N 3.17Å; T876-E879 PolarHBondContact N-OE2 2.68Å; T876-E879 PolarHBondContact O-N 2.85Å; T876-E879 VanDerWaalsContact O-N 3.09Å; T876-E879 PolarHBondContact OG1-N 3.16Å; T876-E879 PolarHBondContact OG1-OE2 2.93Å; T876-V880 WeakPolarHBondContact O-CG2 3.19Å; T876-V880 PolarHBondContact O-N 3.22Å
877S94.1Very high92.8Very high101 Ų10152.1 Ų52.171%0.70630%0.301SS*.Hα-helixtrans-53.7-34.517545.80000113.8A881S877-A881 WeakPolarHBondContact O-CB 3.36Å; S877-A881 PolarHBondContact O-N 3.24Å
878E94.7Very high93.1Very high102 Ų10255.1 Ų55.148%0.47730%0.301SS..Hα-helixtrans-74.2-39.6177.6-58.9174171.600112.2T876 L882 L898 P899T876-E878 PolarHBondContact O-N 3.23Å; T876-E878 VanDerWaalsContact O-N 3.17Å; E878-L882 PolarHBondContact O-N 3.1Å; E878-L882 VanDerWaalsContact O-N 3.09Å; E878-L898 HydrophobicContact CB-CD2 3.51Å; E878-P899 WeakPolarHBondContact OE2-CD 3.37Å
879E96.6Very high93.4Very high1 Ų152.5 Ų52.51%0.00529%0.287CS..Hα-helixtrans-68.1-41.2175-71.1169.3141.500111.3L856 R857 I858 S875 T876 L882 W883 L898 R901L856-E879 VanDerWaalsContact CA-OE1 3.24Å; L856-E879 WeakPolarHBondContact CA-OE1 3.2Å; L856-E879 WeakPolarHBondContact CB-OE1 3.5Å; R857-E879 PolarHBondContact N-OE1 3.46Å; R857-E879 VanDerWaalsContact O-CD 3.23Å; I858-E879 HydrophobicContact CG1-CG 4.36Å; I858-E879 WeakPolarHBondContact CG2-O 3.49Å; S875-E879 WeakPolarHBondContact CA-OE2 3.48Å; T876-E879 PolarHBondContact N-OE2 2.68Å; T876-E879 PolarHBondContact O-N 2.85Å; T876-E879 VanDerWaalsContact O-N 3.09Å; T876-E879 PolarHBondContact OG1-N 3.16Å; T876-E879 PolarHBondContact OG1-OE2 2.93Å; E879-L882 PolarHBondContact O-N 3.15Å; E879-W883 PolarHBondContact O-N 3.24Å; E879-W883 VanDerWaalsContact O-N 3.11Å; E879-L898 HydrophobicContact CG-CD1 4.04Å; E879-L898 HydrophobicContact CG-CD2 4.44Å; E879-R901 IonicContact OE1-CZ 2.94Å; E879-R901 IonicContact OE1-NE 2.65Å; E879-R901 PolarHBondContact OE1-NE 3.2Å; E879-R901 VanDerWaalsContact OE1-NE 3.13Å; E879-R901 IonicContact OE1-NH2 3.94Å; E879-R901 PolarHBondContact OE1-NH2 2.93Å; E879-R901 IonicContact OE2-CZ 2.75Å; E879-R901 VanDerWaalsContact OE2-CZ 3.23Å; E879-R901 IonicContact OE2-NE 3.27Å; E879-R901 PolarHBondContact OE2-NE 2.83Å; E879-R901 VanDerWaalsContact OE2-NE 3.1Å; E879-R901 IonicContact OE2-NH2 3.31Å; E879-R901 PolarHBondContact OE2-NH2 3.3Å
880V96.9Very high93.5Very high24 Ų2448.5 Ų48.515%0.14527%0.273CS..Hα-helixtrans-62.3-50.1173.5174.10000110.2G859 T876 L882 W883 E884G859-V880 WeakPolarHBondContact O-CA 3.23Å; G859-V880 WeakPolarHBondContact O-CG2 3.24Å; T876-V880 WeakPolarHBondContact O-CG2 3.19Å; T876-V880 PolarHBondContact O-N 3.22Å; V880-L882 VanDerWaalsContact C-N 3.26Å; V880-L882 PolarHBondContact O-N 3.04Å; V880-W883 WeakPolarHBondContact O-CA 3.4Å; V880-W883 WeakPolarHBondContact O-CB 3.4Å; V880-W883 PolarHBondContact O-N 2.81Å; V880-E884 HydrophobicContact CG1-CG 4.02Å; V880-E884 WeakPolarHBondContact O-CG 3.3Å; V880-E884 PolarHBondContact O-N 2.78Å
881A97.1Very high93.8Very high50 Ų5051.3 Ų51.341%0.41329%0.287SS..Hα-helixtrans-59.7-34.9179.600000112.8S877 K885S877-A881 WeakPolarHBondContact O-CB 3.36Å; S877-A881 PolarHBondContact O-N 3.24Å; A881-K885 WeakPolarHBondContact O-CB 3.3Å; A881-K885 PolarHBondContact O-N 3.22Å
882L97.1Very high94.3Very high7 Ų750.9 Ų50.94%0.03729%0.288CS..Hα-helixtrans-67.2-41.6172.6-179.963.6000112.1L750 L752 I858 E878 E879 V880 M886 V894 A896 L898L750-L882 HydrophobicContact CD1-CD2 3.95Å; L750-L882 HydrophobicContact CG-CD2 4.45Å; L752-L882 HydrophobicContact CD1-CD2 4.13Å; L752-L882 HydrophobicContact CD1-CG 4.06Å; L752-L882 HydrophobicContact CG-CD2 4.31Å; L752-L882 HydrophobicContact CG-CG 4.44Å; I858-L882 HydrophobicContact CD1-CD2 4.22Å; I858-L882 HydrophobicContact CG2-CB 4.47Å; I858-L882 HydrophobicContact CG2-CD2 4.22Å; I858-L882 HydrophobicContact CG2-CG 4.46Å; E878-L882 PolarHBondContact O-N 3.1Å; E878-L882 VanDerWaalsContact O-N 3.09Å; E879-L882 PolarHBondContact O-N 3.15Å; V880-L882 VanDerWaalsContact C-N 3.26Å; V880-L882 PolarHBondContact O-N 3.04Å; L882-M886 PolarHBondContact O-N 3.34Å; L882-M886 VanDerWaalsContact O-N 3.08Å; L882-V894 HydrophobicContact CD1-CB 4.3Å; L882-V894 HydrophobicContact CD1-CG2 3.81Å; L882-A896 HydrophobicContact CD1-CB 3.97Å; L882-A896 HydrophobicContact CD2-CB 4.16Å; L882-A896 HydrophobicContact CG-CB 4.49Å; L882-L898 HydrophobicContact CD2-CD1 3.71Å
883W96.9Very high94.7Very high1 Ų153.8 Ų53.80%0.00430%0.299CS..Hα-helixtrans-66.9-49.2178.6-166.5-110.1000111.9L752 V770 L833 V838 I858 F860 E879 V880 K885 M886 V887L752-W883 HydrophobicContact CD1-CE3 3.85Å; L752-W883 HydrophobicContact CD1-CZ3 4.15Å; V770-W883 HydrophobicContact CG1-CH2 4.42Å; V770-W883 HydrophobicContact CG1-CZ3 4.46Å; L833-W883 HydrophobicContact CD2-CZ2 4.2Å; L833-W883 PolarHBondContact O-NE1 2.9Å; V838-W883 HydrophobicContact CG2-CE3 4.37Å; V838-W883 HydrophobicContact CG2-CH2 3.82Å; V838-W883 HydrophobicContact CG2-CZ3 3.46Å; V838-W883 VanDerWaalsContact CG2-CZ3 3.46Å; I858-W883 HydrophobicContact CG2-CB 4.15Å; I858-W883 HydrophobicContact CG2-CE3 4.09Å; F860-W883 AromaticContact CD2-CD1 3.3Å; F860-W883 AromaticContact CD2-NE1 3.34Å; F860-W883 VanDerWaalsContact CD2-NE1 3.34Å; F860-W883 AromaticContact CE2-CD1 3.39Å; F860-W883 AromaticContact CE2-NE1 3.37Å; F860-W883 AromaticContact CG-CD1 3.88Å; E879-W883 PolarHBondContact O-N 3.24Å; E879-W883 VanDerWaalsContact O-N 3.11Å; V880-W883 WeakPolarHBondContact O-CA 3.4Å; V880-W883 WeakPolarHBondContact O-CB 3.4Å; V880-W883 PolarHBondContact O-N 2.81Å; W883-K885 VanDerWaalsContact C-N 3.31Å; W883-K885 PolarHBondContact O-N 2.98Å; W883-M886 HydrophobicContact CD2-CE 3.98Å; W883-M886 HydrophobicContact CE3-CE 3.67Å; W883-M886 HydrophobicContact CE3-SD 4.31Å; W883-M886 HydrophobicContact CH2-CE 3.65Å; W883-M886 HydrophobicContact CZ2-CE 3.94Å; W883-M886 HydrophobicContact CZ3-CE 3.49Å; W883-M886 VanDerWaalsContact CZ3-CE 3.49Å; W883-M886 HydrophobicContact CZ3-SD 4.04Å; W883-M886 WeakPolarHBondContact O-CB 3.31Å; W883-M886 PolarHBondContact O-N 3.31Å; W883-M886 VanDerWaalsContact O-N 3.08Å; W883-V887 WeakPolarHBondContact O-CG2 3.25Å; W883-V887 PolarHBondContact O-N 2.74Å
884E96.4Very high95Very high84 Ų8453.9 Ų53.939%0.39330%0.299SS..Hα-helixtrans-56.2-45.4174.5-71.7-179.2157.400111.5F860 V880 M886 V887 N888F860-E884 HydrophobicContact CD1-CG 4.14Å; F860-E884 HydrophobicContact CE1-CG 3.75Å; V880-E884 HydrophobicContact CG1-CG 4.02Å; V880-E884 WeakPolarHBondContact O-CG 3.3Å; V880-E884 PolarHBondContact O-N 2.78Å; E884-M886 VanDerWaalsContact C-N 3.28Å; E884-M886 PolarHBondContact O-N 3.07Å; E884-V887 PolarHBondContact O-N 3.27Å; E884-N888 VanDerWaalsContact O-CB 3.27Å; E884-N888 WeakPolarHBondContact O-CB 3.45Å; E884-N888 VanDerWaalsContact O-CG 3.25Å; E884-N888 PolarHBondContact O-N 3.28Å; E884-N888 PolarHBondContact O-ND2 3Å; E884-N888 VanDerWaalsContact O-ND2 3.11Å
885K96.4Very high95.3Very high117 Ų11755.2 Ų55.251%0.50930%0.303SS..Hα-helixtrans-62.4-35.5177.6-165.4-178.4177.7177.80111.9A881 W883 S889 V894A881-K885 WeakPolarHBondContact O-CB 3.3Å; A881-K885 PolarHBondContact O-N 3.22Å; W883-K885 VanDerWaalsContact C-N 3.31Å; W883-K885 PolarHBondContact O-N 2.98Å; K885-S889 WeakPolarHBondContact O-CB 3.3Å; K885-S889 PolarHBondContact O-N 2.8Å; K885-S889 VanDerWaalsContact O-N 3.11Å; K885-S889 PolarHBondContact O-OG 3.34Å; K885-V894 HydrophobicContact CB-CG1 4.43Å; K885-V894 HydrophobicContact CD-CB 4.21Å; K885-V894 HydrophobicContact CD-CG1 4.23Å; K885-V894 HydrophobicContact CG-CB 4.21Å; K885-V894 HydrophobicContact CG-CG1 3.83Å
886M95.9Very high95.5Very high0 Ų055.7 Ų55.70%031%0.309CS..Hα-helixtrans-66.5-49.2174-175.8-159.665.100111.4L752 V770 L833 L882 W883 E884 N888 S889 V894L752-M886 HydrophobicContact CB-CB 4.24Å; L752-M886 HydrophobicContact CB-CG 3.94Å; L752-M886 HydrophobicContact CB-SD 3.72Å; L752-M886 HydrophobicContact CD1-SD 4.15Å; V770-M886 HydrophobicContact CG1-SD 4.13Å; L833-M886 HydrophobicContact CD2-CE 4.4Å; L882-M886 PolarHBondContact O-N 3.34Å; L882-M886 VanDerWaalsContact O-N 3.08Å; W883-M886 HydrophobicContact CD2-CE 3.98Å; W883-M886 HydrophobicContact CE3-CE 3.67Å; W883-M886 HydrophobicContact CE3-SD 4.31Å; W883-M886 HydrophobicContact CH2-CE 3.65Å; W883-M886 HydrophobicContact CZ2-CE 3.94Å; W883-M886 HydrophobicContact CZ3-CE 3.49Å; W883-M886 VanDerWaalsContact CZ3-CE 3.49Å; W883-M886 HydrophobicContact CZ3-SD 4.04Å; W883-M886 WeakPolarHBondContact O-CB 3.31Å; W883-M886 PolarHBondContact O-N 3.31Å; W883-M886 VanDerWaalsContact O-N 3.08Å; E884-M886 VanDerWaalsContact C-N 3.28Å; E884-M886 PolarHBondContact O-N 3.07Å; M886-N888 VanDerWaalsContact C-N 3.34Å; M886-N888 PolarHBondContact O-N 3.22Å; M886-S889 CarbonylContact O-C 3.57Å; M886-S889 PolarHBondContact O-N 3.09Å; M886-V894 HydrophobicContact CB-CG2 3.64Å; M886-V894 HydrophobicContact CG-CG2 4.31Å
887V93.9Very high95.7Very high40 Ų4056.2 Ų56.224%0.24231%0.312CS..Hα-helixtrans-63.2-41.7-178.7175.40000111L833 F860 W883 E884 S889L833-V887 HydrophobicContact CB-CG2 4.27Å; L833-V887 HydrophobicContact CD1-CG2 4.3Å; F860-V887 HydrophobicContact CE2-CG2 4.18Å; F860-V887 HydrophobicContact CZ-CB 4.48Å; F860-V887 HydrophobicContact CZ-CG1 4.48Å; F860-V887 HydrophobicContact CZ-CG2 4.14Å; W883-V887 WeakPolarHBondContact O-CG2 3.25Å; W883-V887 PolarHBondContact O-N 2.74Å; E884-V887 PolarHBondContact O-N 3.27Å; V887-S889 VanDerWaalsContact C-N 3.29Å; V887-S889 PolarHBondContact O-N 2.71Å
888N94.3Very high95.8Very high129 Ų12951.6 Ų51.669%0.6928%0.279SS*.Hα-helixtrans-76-12.6178-67.1-33.3000113.8E884 M886 P890E884-N888 VanDerWaalsContact O-CB 3.27Å; E884-N888 WeakPolarHBondContact O-CB 3.45Å; E884-N888 VanDerWaalsContact O-CG 3.25Å; E884-N888 PolarHBondContact O-N 3.28Å; E884-N888 PolarHBondContact O-ND2 3Å; E884-N888 VanDerWaalsContact O-ND2 3.11Å; M886-N888 VanDerWaalsContact C-N 3.34Å; M886-N888 PolarHBondContact O-N 3.22Å; N888-P890 VanDerWaalsContact C-CD 3.41Å; N888-P890 WeakPolarHBondContact O-CD 3.36Å
889S93.6Very high95.8Very high35 Ų3549.7 Ų49.725%0.24528%0.276CS..SBendtrans-123.460.5-178.4-42.80000112K885 M886 V887 T892K885-S889 WeakPolarHBondContact O-CB 3.3Å; K885-S889 PolarHBondContact O-N 2.8Å; K885-S889 VanDerWaalsContact O-N 3.11Å; K885-S889 PolarHBondContact O-OG 3.34Å; M886-S889 CarbonylContact O-C 3.57Å; M886-S889 PolarHBondContact O-N 3.09Å; V887-S889 VanDerWaalsContact C-N 3.29Å; V887-S889 PolarHBondContact O-N 2.71Å; S889-T892 VanDerWaalsContact O-CB 3.26Å; S889-T892 WeakPolarHBondContact O-CB 3.47Å; S889-T892 PolarHBondContact O-N 3.13Å
890P91.7Very high95.7Very high58 Ų5850.2 Ų50.238%0.37728%0.278SS..THydrogen-bonded Turntrans-57.3148.1-179.625.6-35000111.7P756 N888 T892P756-P890 HydrophobicContact CG-CB 3.77Å; N888-P890 VanDerWaalsContact C-CD 3.41Å; N888-P890 WeakPolarHBondContact O-CD 3.36Å; P890-T892 PolarHBondContact O-N 3.13Å; P890-T892 PolarHBondContact O-OG1 3.34Å
891N92.2Very high95.3Very high93 Ų9351.4 Ų51.450%0.49728%0.28SS..THydrogen-bonded Turntrans58.95.3-171.9-56.3-62000115.3Q753 Y754Q753-N891 PolarHBondContact NE2-O 2.84Å; Y754-N891 PolarHBondContact O-N 3.38Å
892T96.3Very high94.6Very high76 Ų7652.1 Ų52.147%0.46628%0.276SS..SBendtrans-107.7139.3179.9-52.30000110.7S889 P890S889-T892 VanDerWaalsContact O-CB 3.26Å; S889-T892 WeakPolarHBondContact O-CB 3.47Å; S889-T892 PolarHBondContact O-N 3.13Å; P890-T892 PolarHBondContact O-N 3.13Å; P890-T892 PolarHBondContact O-OG1 3.34Å
893W97.1Very high93.8Very high85 Ų8552 Ų5232%0.32228%0.275SS..  trans-79.1121.6171.1-76.694.7000110.3A751 L752 Q753 H771 W773 T822A751-W893 HydrophobicContact CB-CE3 3.65Å; A751-W893 HydrophobicContact CB-CZ3 4.21Å; A751-W893 WeakPolarHBondContact O-CZ3 3.37Å; L752-W893 CarbonylContact O-C 3.54Å; L752-W893 WeakPolarHBondContact O-CA 2.95Å; Q753-W893 HydrophobicContact CB-CD2 3.71Å; Q753-W893 HydrophobicContact CB-CE3 3.79Å; Q753-W893 HydrophobicContact CB-CG 4.18Å; Q753-W893 HydrophobicContact CB-CH2 4.31Å; Q753-W893 HydrophobicContact CB-CZ2 4.21Å; Q753-W893 HydrophobicContact CB-CZ3 4.09Å; Q753-W893 VanDerWaalsContact OE1-CE2 3.22Å; Q753-W893 VanDerWaalsContact OE1-NE1 3.08Å; H771-W893 HydrophobicContact CB-CH2 3.67Å; H771-W893 HydrophobicContact CB-CZ2 4.14Å; H771-W893 HydrophobicContact CB-CZ3 4.33Å; W773-W893 HydrophobicContact CB-CE3 4.39Å; W773-W893 HydrophobicContact CB-CH2 3.8Å; W773-W893 HydrophobicContact CB-CZ3 3.52Å; W773-W893 HydrophobicContact CE3-CE3 4.41Å; W773-W893 HydrophobicContact CE3-CZ3 4.5Å; T822-W893 HydrophobicContact CG2-CH2 3.98Å
894V97.3Very high92.4Very high4 Ų455.9 Ų55.92%0.02430%0.296CS..EExtended strand (participates in β ladder)trans-109.4125.9174.9-58.20000109.1A751 L752 L882 K885 M886A751-V894 CarbonylContact C-O 3.52Å; A751-V894 WeakPolarHBondContact CA-O 3.47Å; A751-V894 WeakPolarHBondContact CB-O 3.49Å; L752-V894 HydrophobicContact CB-CG2 4.05Å; L752-V894 PolarHBondContact N-O 2.92Å; L752-V894 PolarHBondContact O-N 3.48Å; L882-V894 HydrophobicContact CD1-CB 4.3Å; L882-V894 HydrophobicContact CD1-CG2 3.81Å; K885-V894 HydrophobicContact CB-CG1 4.43Å; K885-V894 HydrophobicContact CD-CB 4.21Å; K885-V894 HydrophobicContact CD-CG1 4.23Å; K885-V894 HydrophobicContact CG-CB 4.21Å; K885-V894 HydrophobicContact CG-CG1 3.83Å; M886-V894 HydrophobicContact CB-CG2 3.64Å; M886-V894 HydrophobicContact CG-CG2 4.31Å
895E97.1Very high90.9Very high87 Ų8753 Ų5341%0.40728%0.283SS..EExtended strand (participates in β ladder)trans-116.4143-173.1176.1165.4-165.200111.4K749 L750 A751 K775K749-E895 WeakPolarHBondContact CE-OE1 3.22Å; L750-E895 WeakPolarHBondContact O-CA 3.36Å; A751-E895 HydrophobicContact CB-CB 4.06Å; K775-E895 WeakPolarHBondContact CD-OE1 3.03Å; K775-E895 VanDerWaalsContact CE-OE1 3.31Å; K775-E895 WeakPolarHBondContact CE-OE1 3.47Å; K775-E895 IonicContact NZ-OE1 3.14Å; K775-E895 PolarHBondContact NZ-OE1 2.7Å; K775-E895 IonicContact NZ-OE2 3.23Å; K775-E895 PolarHBondContact NZ-OE2 2.97Å
896A97.1Very high88.8Confident28 Ų2847.9 Ų47.923%0.23126%0.262CS..EExtended strand (participates in β ladder)trans-150.1162168.800000111.4K749 L750 L882 L898K749-A896 WeakPolarHBondContact CA-O 3.48Å; L750-A896 PolarHBondContact N-O 3.11Å; L750-A896 PolarHBondContact O-N 3.45Å; L750-A896 VanDerWaalsContact O-N 3.08Å; L750-A896 VanDerWaalsContact O-O 3.12Å; L882-A896 HydrophobicContact CD1-CB 3.97Å; L882-A896 HydrophobicContact CD2-CB 4.16Å; L882-A896 HydrophobicContact CG-CB 4.49Å; A896-L898 HydrophobicContact CB-CG 4.33Å
897T97.3Very high86.6Confident59 Ų5952.1 Ų52.136%0.36228%0.281SS..EExtended strand (participates in β ladder)trans-104.9132.2161-54.70000107.3E747 M748E747-T897 HydrophobicContact CB-CG2 3.72Å; E747-T897 HydrophobicContact CG-CG2 4.36Å; E747-T897 WeakPolarHBondContact OE2-CG2 3.47Å; M748-T897 WeakPolarHBondContact O-CA 3.33Å
898L96.4Very high84Confident3 Ų354 Ų542%0.01629%0.289CS..EExtended strand (participates in β ladder)trans-131.3137-174.8-68.2171000111E747 M748 L750 L856 I858 E878 E879 L882 A896E747-L898 WeakPolarHBondContact CA-O 3.43Å; M748-L898 PolarHBondContact N-O 3.48Å; M748-L898 PolarHBondContact O-N 3.01Å; L750-L898 HydrophobicContact CD2-CD1 4.41Å; L856-L898 HydrophobicContact CD1-CB 3.72Å; L856-L898 HydrophobicContact CD1-CD1 3.97Å; L856-L898 HydrophobicContact CD1-CG 4.5Å; L856-L898 HydrophobicContact CD2-CB 3.8Å; L856-L898 HydrophobicContact CG-CB 4.43Å; I858-L898 HydrophobicContact CD1-CD1 4.11Å; I858-L898 HydrophobicContact CG1-CD1 4.44Å; E878-L898 HydrophobicContact CB-CD2 3.51Å; E879-L898 HydrophobicContact CG-CD1 4.04Å; E879-L898 HydrophobicContact CG-CD2 4.44Å; L882-L898 HydrophobicContact CD2-CD1 3.71Å; A896-L898 HydrophobicContact CB-CG 4.33Å
899P94.6Very high81Confident62 Ų6250.9 Ų50.940%0.40328%0.277SS..EExtended strand (participates in β ladder)trans-72.9132.9-178.129.4-34.6000111.8L856 E878L856-P899 VanDerWaalsContact CD2-O 3.23Å; L856-P899 WeakPolarHBondContact CD2-O 3.37Å; E878-P899 WeakPolarHBondContact OE2-CD 3.37Å
900L93.7Very high77.9Confident12 Ų1260.1 Ų60.16%0.06331%0.313CS..  trans-73.6132.9-176.1-70.2167.6000112R745 G746 M748 L780 V842 L856R745-L900 HydrophobicContact CB-CB 3.75Å; R745-L900 WeakPolarHBondContact CB-O 3.39Å; R745-L900 WeakPolarHBondContact O-CD1 3.49Å; G746-L900 VanDerWaalsContact O-CB 3.29Å; G746-L900 WeakPolarHBondContact O-CB 3.29Å; G746-L900 PolarHBondContact O-N 2.96Å; M748-L900 HydrophobicContact CB-CD2 4.04Å; M748-L900 HydrophobicContact CB-CG 4.43Å; M748-L900 HydrophobicContact CE-CD2 4.24Å; L780-L900 HydrophobicContact CD2-CD1 3.42Å; L780-L900 VanDerWaalsContact CD2-CD1 3.42Å; V842-L900 HydrophobicContact CG2-CD1 3.97Å; V842-L900 HydrophobicContact CG2-CD2 3.82Å; L856-L900 HydrophobicContact CD2-CD2 4.34Å; L856-L900 HydrophobicContact CG-CD2 4.09Å
901R89Confident77.2Confident49 Ų4960.2 Ų60.219%0.18531%0.31CS..BIsolated β-bridgetrans-107.5157.7-174.6-51-167.9-69.8120.1-17.8112.1G854 G855 D874 E879 L903G854-R901 CarbonylContact C-O 3.53Å; G854-R901 VanDerWaalsContact CA-O 3.32Å; G854-R901 WeakPolarHBondContact CA-O 3.38Å; G855-R901 PolarHBondContact N-O 3.19Å; G855-R901 WeakPolarHBondContact O-CB 3.31Å; G855-R901 PolarHBondContact O-N 3.04Å; D874-R901 PolarHBondContact O-NH1 3.06Å; D874-R901 PolarHBondContact O-NH2 2.86Å; D874-R901 IonicContact OD2-CZ 3.95Å; D874-R901 IonicContact OD2-NH1 2.69Å; D874-R901 PolarHBondContact OD2-NH1 3.27Å; D874-R901 IonicContact OD2-NH2 3.5Å; E879-R901 IonicContact OE1-CZ 2.94Å; E879-R901 IonicContact OE1-NE 2.65Å; E879-R901 PolarHBondContact OE1-NE 3.2Å; E879-R901 VanDerWaalsContact OE1-NE 3.13Å; E879-R901 IonicContact OE1-NH2 3.94Å; E879-R901 PolarHBondContact OE1-NH2 2.93Å; E879-R901 IonicContact OE2-CZ 2.75Å; E879-R901 VanDerWaalsContact OE2-CZ 3.23Å; E879-R901 IonicContact OE2-NE 3.27Å; E879-R901 PolarHBondContact OE2-NE 2.83Å; E879-R901 VanDerWaalsContact OE2-NE 3.1Å; E879-R901 IonicContact OE2-NH2 3.31Å; E879-R901 PolarHBondContact OE2-NH2 3.3Å; R901-L903 HydrophobicContact CB-CD2 4.1Å; R901-L903 PolarHBondContact O-N 3.26Å
902M82.5Confident76.5Confident65 Ų6558.5 Ų58.532%0.3230%0.3SS..  trans-83.991.3171-173.360.1140.800110.2V591 Y595 R745 F852V591-M902 HydrophobicContact CG1-CE 4.25Å; Y595-M902 HydrophobicContact CD2-CE 4.13Å; Y595-M902 HydrophobicContact CG-CE 4.27Å; R745-M902 PolarHBondContact NH1-SD 3.37Å; R745-M902 PolarHBondContact NH2-SD 3.44Å; F852-M902 HydrophobicContact CD1-SD 3.94Å; F852-M902 HydrophobicContact CE1-SD 3.74Å
903L79.9Confident75.4Confident5 Ų557.5 Ų57.53%0.02629%0.291CS..  trans-80.2137.9-176.2-58.6-176.7000113.7E839 T841 F852 R857 R901 I905E839-L903 HydrophobicContact CG-CD1 4.27Å; T841-L903 HydrophobicContact CG2-CD1 4.24Å; F852-L903 HydrophobicContact CZ-CB 4.18Å; R857-L903 HydrophobicContact CG-CD1 3.89Å; R857-L903 HydrophobicContact CG-CD2 4.16Å; R901-L903 HydrophobicContact CB-CD2 4.1Å; R901-L903 PolarHBondContact O-N 3.26Å; L903-I905 VanDerWaalsContact C-N 3.34Å; L903-I905 PolarHBondContact O-N 2.9Å; L903-I905 VanDerWaalsContact O-N 3.1Å
904L67.6Low74.1Confident82 Ų8255.9 Ų55.943%0.42929%0.289SS..  trans-78.383.1163.5-110.6165.3000109R857 A906R857-L904 PolarHBondContact NH2-O 3.12Å; L904-A906 PolarHBondContact O-N 2.84Å
905I65.4Low72.6Confident24 Ų2459.1 Ų59.112%0.12331%0.305CS..  trans-49123.7-172.4-56.7169.3000111.2M592 W843 L903 K907 L908M592-I905 HydrophobicContact CE-CD1 3.92Å; M592-I905 HydrophobicContact CE-CG1 4.33Å; M592-I905 HydrophobicContact SD-CD1 4.27Å; W843-I905 HydrophobicContact CH2-CD1 3.7Å; W843-I905 HydrophobicContact CZ2-CD1 3.7Å; L903-I905 VanDerWaalsContact C-N 3.34Å; L903-I905 PolarHBondContact O-N 2.9Å; L903-I905 VanDerWaalsContact O-N 3.1Å; I905-K907 PolarHBondContact O-N 3.22Å; I905-L908 PolarHBondContact O-N 2.7Å
906A51.5Low71Confident9 Ų957.3 Ų57.37%0.07430%0.299CS..THydrogen-bonded Turntrans-69.725.3-167.500000116L797 E839 W872 L904L797-A906 HydrophobicContact CD1-CB 3.99Å; L797-A906 HydrophobicContact CD2-CB 4.34Å; E839-A906 PolarHBondContact OE2-N 3.4Å; W872-A906 HydrophobicContact CB-CB 4.03Å; W872-A906 HydrophobicContact CG-CB 4.25Å; L904-A906 PolarHBondContact O-N 2.84Å
907K50.3Low69.1Low90 Ų9059.4 Ų59.439%0.39130%0.303SS..THydrogen-bonded Turntrans-114.47.6171.8-74.2-157.1166.8179.10114.3T800 I905T800-K907 WeakPolarHBondContact O-CE 3.26Å; T800-K907 PolarHBondContact O-NZ 2.82Å; I905-K907 PolarHBondContact O-N 3.22Å
908L39Very low67Low78 Ų7859.4 Ų59.441%0.40830%0.299SS..SBendtrans-93.2-13.7172.7-72.1163.5000113.3R702 I905R702-L908 PolarHBondContact NH1-O 3.17Å; R702-L908 PolarHBondContact NH2-O 3.37Å; I905-L908 PolarHBondContact O-N 2.7Å
909S32.5Very low64.5Low65 Ų6564.1 Ų64.146%0.45532%0.322SS..  trans-101.523.3-172400000115.3D871D871-S909 WeakPolarHBondContact OD2-CB 3.25Å; D871-S909 PolarHBondContact OD2-OG 2.94Å; D871-S909 VanDerWaalsContact OD2-OG 3.11Å
910K28.2Very low61.8Low228 Ų22864.3 Ų64.399%0.99132%0.315SS*.  trans-131.70168.4-74.9-175.3177.3174.80111.8

Retrieved 910 of 910 residues in 2310.6 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).