A0A077ZHJ9_TRITR Loading...

Metalloendopeptidase

AlphaFold DB , UniProt , Accession A0A077ZHJ9, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 324 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1M90.1Very high92.3Very high32 Ų3249.4 Ų49.416%0.15828%0.284CS..  0-65.30-73-51.2-82.100112.7T3 A4 F6 I54 M55 F86 D90 L94M1-T3 PolarHBondContact O-N 3.29Å; M1-A4 CarbonylContact O-C 3.57Å; M1-A4 WeakPolarHBondContact O-CA 3.3Å; M1-A4 WeakPolarHBondContact O-CB 3.38Å; M1-A4 PolarHBondContact O-N 3.1Å; M1-F6 HydrophobicContact CE-CB 4.15Å; M1-F6 HydrophobicContact CE-CD1 4.22Å; M1-F6 HydrophobicContact CE-CD2 3.55Å; M1-F6 HydrophobicContact CE-CE2 4.02Å; M1-F6 HydrophobicContact CE-CG 3.66Å; M1-F6 PolarHBondContact O-N 3.41Å; M1-F6 HydrophobicContact SD-CD2 4.14Å; M1-I54 HydrophobicContact CB-CG2 4.11Å; M1-I54 HydrophobicContact CG-CG2 3.6Å; M1-M55 HydrophobicContact CB-CG 3.68Å; M1-M55 HydrophobicContact CB-SD 3.48Å; M1-M55 WeakPolarHBondContact CB-SD 3.23Å; M1-M55 HydrophobicContact CG-CG 4.32Å; M1-F86 HydrophobicContact CG-CD1 3.84Å; M1-F86 HydrophobicContact CG-CE1 3.45Å; M1-F86 VanDerWaalsContact CG-CE1 3.45Å; M1-F86 HydrophobicContact CG-CZ 4.01Å; M1-F86 HydrophobicContact SD-CE1 4.31Å; M1-F86 HydrophobicContact SD-CZ 4.45Å; M1-D90 HydrophobicContact CE-CB 3.98Å; M1-L94 HydrophobicContact CE-CD1 4.36Å; M1-L94 HydrophobicContact CE-CG 4.08Å; M1-L94 HydrophobicContact SD-CD1 3.45Å; M1-L94 WeakPolarHBondContact SD-CD1 3.13Å; M1-L94 HydrophobicContact SD-CD2 3.85Å; M1-L94 HydrophobicContact SD-CG 3.61Å
2H88.1Confident92.3Very high113 Ų11346 Ų4652%0.52326%0.263SS..G310 helixtrans-56.7-47.2179.9-164.754.6000113.6A4 G5 F6 M55H2-A4 PolarHBondContact O-N 3.41Å; H2-A4 VanDerWaalsContact O-N 3.16Å; H2-G5 PolarHBondContact O-N 3.35Å; H2-F6 WeakPolarHBondContact CA-O 3.39Å; H2-F6 PolarHBondContact ND1-O 3.4Å; H2-M55 HydrophobicContact CB-CE 3.85Å
3T90.8Very high92Very high148 Ų14845.3 Ų45.391%0.90826%0.26SS*.G310 helixtrans-58.9-25.6173.5-47.80000113.8M1 G5M1-T3 PolarHBondContact O-N 3.29Å; T3-G5 PolarHBondContact O-N 3.01Å
4A90.6Very high92.2Very high23 Ų2344.1 Ų44.119%0.1925%0.253CS..G310 helixtrans-88.316.3177.600000112.6M1 H2 F6 L94 Y98M1-A4 CarbonylContact O-C 3.57Å; M1-A4 WeakPolarHBondContact O-CA 3.3Å; M1-A4 WeakPolarHBondContact O-CB 3.38Å; M1-A4 PolarHBondContact O-N 3.1Å; H2-A4 PolarHBondContact O-N 3.41Å; H2-A4 VanDerWaalsContact O-N 3.16Å; A4-F6 HydrophobicContact CB-CD2 4.31Å; A4-F6 HydrophobicContact CB-CE2 4.48Å; A4-F6 WeakPolarHBondContact O-CD2 3.49Å; A4-F6 WeakPolarHBondContact O-CE2 3.43Å; A4-L94 HydrophobicContact CB-CD2 3.78Å; A4-Y98 HydrophobicContact CB-CE2 4.3Å; A4-Y98 PolarHBondContact O-OH 3.44Å
5G87.4Confident92.4Very high53 Ų5341.9 Ų41.955%0.54624%0.239SC..THydrogen-bonded Turntrans92.87.8173.400000116H2 T3H2-G5 PolarHBondContact O-N 3.35Å; T3-G5 PolarHBondContact O-N 3.01Å
6F92.3Very high92.7Very high22 Ų2244.1 Ų44.110%0.09625%0.25CC..PPolyproline II helixtrans-96.1131-178.8-66.4-83000112.9M1 H2 A4 L45 K93 L94 L97M1-F6 HydrophobicContact CE-CB 4.15Å; M1-F6 HydrophobicContact CE-CD1 4.22Å; M1-F6 HydrophobicContact CE-CD2 3.55Å; M1-F6 HydrophobicContact CE-CE2 4.02Å; M1-F6 HydrophobicContact CE-CG 3.66Å; M1-F6 PolarHBondContact O-N 3.41Å; M1-F6 HydrophobicContact SD-CD2 4.14Å; H2-F6 WeakPolarHBondContact CA-O 3.39Å; H2-F6 PolarHBondContact ND1-O 3.4Å; A4-F6 HydrophobicContact CB-CD2 4.31Å; A4-F6 HydrophobicContact CB-CE2 4.48Å; A4-F6 WeakPolarHBondContact O-CD2 3.49Å; A4-F6 WeakPolarHBondContact O-CE2 3.43Å; F6-L45 HydrophobicContact CE1-CD1 3.86Å; F6-L45 HydrophobicContact CZ-CD1 4.26Å; F6-K93 HydrophobicContact CD1-CB 4.41Å; F6-K93 HydrophobicContact CD1-CD 4.38Å; F6-K93 HydrophobicContact CE1-CB 3.56Å; F6-K93 HydrophobicContact CE1-CD 4.18Å; F6-K93 HydrophobicContact CE1-CG 4.28Å; F6-K93 HydrophobicContact CZ-CB 3.84Å; F6-K93 WeakPolarHBondContact CZ-O 3.31Å; F6-L94 HydrophobicContact CD2-CD2 4.3Å; F6-L94 HydrophobicContact CE2-CD2 3.65Å; F6-L94 HydrophobicContact CE2-CG 4.05Å; F6-L97 HydrophobicContact CE1-CD2 4.25Å; F6-L97 HydrophobicContact CE2-CD2 3.78Å; F6-L97 HydrophobicContact CZ-CB 4Å; F6-L97 HydrophobicContact CZ-CD2 3.54Å; F6-L97 HydrophobicContact CZ-CG 4.42Å
7F92Very high92.9Very high79 Ų7947.8 Ų47.835%0.34627%0.269SS..PPolyproline II helixtrans-80.9171.6168-65-72.1000111.7Y37 V42F7-Y37 HydrophobicContact CB-CD2 4.09Å; F7-Y37 HydrophobicContact CB-CE2 3.71Å; F7-Y37 HydrophobicContact CD1-CD2 4.38Å; F7-Y37 HydrophobicContact CD1-CE1 4.1Å; F7-Y37 AromaticContact CD1-CE2 3.51Å; F7-Y37 HydrophobicContact CD1-CE2 3.51Å; F7-Y37 AromaticContact CD1-CZ 3.34Å; F7-Y37 WeakPolarHBondContact CD1-OH 3.45Å; F7-Y37 HydrophobicContact CD2-CD2 4.42Å; F7-Y37 HydrophobicContact CD2-CE2 4.31Å; F7-Y37 AromaticContact CE1-CE1 3.93Å; F7-Y37 HydrophobicContact CE1-CE1 3.93Å; F7-Y37 HydrophobicContact CE1-CE2 4.2Å; F7-Y37 AromaticContact CE1-CZ 3.58Å; F7-Y37 WeakPolarHBondContact CE1-OH 3.37Å; F7-Y37 HydrophobicContact CG-CD2 4.05Å; F7-Y37 AromaticContact CG-CE2 3.57Å; F7-Y37 HydrophobicContact CG-CE2 3.57Å; F7-Y37 AromaticContact CG-CZ 3.85Å; F7-Y37 HydrophobicContact CZ-CE1 4.2Å; F7-V42 HydrophobicContact CD2-CG2 3.63Å; F7-V42 HydrophobicContact CE2-CG2 4.04Å
8H96.4Very high93.2Very high59 Ų5947.3 Ų47.327%0.27326%0.262SS..PPolyproline II helixtrans-65.2142.2175.6-71.7-61.4000112.4Q10 S11 M55 Y57H8-Q10 VanDerWaalsContact C-N 3.3Å; H8-Q10 PolarHBondContact O-N 2.71Å; H8-S11 WeakPolarHBondContact O-CB 3.32Å; H8-S11 PolarHBondContact O-N 3.21Å; H8-M55 WeakPolarHBondContact CA-O 3.45Å; H8-M55 WeakPolarHBondContact CB-O 3.11Å; H8-M55 PolarHBondContact ND1-O 3.26Å; H8-Y57 AromaticContact CD2-CE1 3.81Å; H8-Y57 AromaticContact CD2-CZ 3.82Å; H8-Y57 PolarHBondContact CD2-OH 3.01Å; H8-Y57 AromaticContact CE1-CE1 3.47Å; H8-Y57 VanDerWaalsContact CE1-CE1 3.47Å; H8-Y57 WeakPolarHBondContact CE1-CE1 3.44Å; H8-Y57 AromaticContact CG-CE1 3.81Å; H8-Y57 AromaticContact ND1-CE1 3.58Å; H8-Y57 AromaticContact NE2-CE1 3.58Å; H8-Y57 AromaticContact NE2-CZ 3.84Å; H8-Y57 PolarHBondContact NE2-OH 3.42Å
9E97.5Very high93.5Very high6 Ų644.9 Ų44.93%0.02825%0.249CC..G310 helixtrans-63.2-37.6-176.1-168.573.2-170.200111.3S11 R12 Y49 D50 M55 H56 K93E9-S11 PolarHBondContact O-N 2.84Å; E9-S11 VanDerWaalsContact O-N 3.09Å; E9-R12 WeakPolarHBondContact O-CB 3.22Å; E9-R12 WeakPolarHBondContact O-CD 3.46Å; E9-R12 VanDerWaalsContact O-CG 3.22Å; E9-R12 WeakPolarHBondContact O-CG 3.43Å; E9-R12 PolarHBondContact O-N 2.74Å; E9-R12 WeakPolarHBondContact OE1-CD 3.34Å; E9-R12 IonicContact OE1-CZ 3.21Å; E9-R12 IonicContact OE1-NE 3.84Å; E9-R12 IonicContact OE1-NH1 2.91Å; E9-R12 PolarHBondContact OE1-NH1 2.67Å; E9-Y49 HydrophobicContact CG-CD1 4.45Å; E9-Y49 HydrophobicContact CG-CD2 4.33Å; E9-Y49 HydrophobicContact CG-CE1 4.15Å; E9-Y49 HydrophobicContact CG-CE2 4.02Å; E9-Y49 VanDerWaalsContact O-CE2 3.23Å; E9-Y49 WeakPolarHBondContact O-CE2 3.22Å; E9-Y49 WeakPolarHBondContact OE1-CA 3.31Å; E9-D50 WeakPolarHBondContact CG-O 3.34Å; E9-D50 PolarHBondContact OE1-N 2.77Å; E9-M55 PolarHBondContact N-O 2.73Å; E9-H56 HydrophobicContact CB-CB 3.96Å; E9-K93 IonicContact OE1-NZ 3.77Å; E9-K93 PolarHBondContact OE1-NZ 3.01Å; E9-K93 IonicContact OE2-NZ 2.77Å; E9-K93 PolarHBondContact OE2-NZ 3.27Å
10Q96.6Very high93.7Very high0 Ų048.8 Ų48.80%026%0.259CS..G310 helixtrans-71.61.317682.5-70.9-25.100114.5H8 R15 I19 Y49 Y57 I70H8-Q10 VanDerWaalsContact C-N 3.3Å; H8-Q10 PolarHBondContact O-N 2.71Å; Q10-R15 WeakPolarHBondContact O-CD 3.31Å; Q10-R15 PolarHBondContact O-NH1 3.13Å; Q10-I19 HydrophobicContact CB-CD1 3.69Å; Q10-Y49 VanDerWaalsContact CA-OH 3.28Å; Q10-Y49 WeakPolarHBondContact CA-OH 3.45Å; Q10-Y57 VanDerWaalsContact CD-CG 3.45Å; Q10-Y57 HydrophobicContact CG-CD2 4.06Å; Q10-Y57 HydrophobicContact CG-CG 4.29Å; Q10-Y57 VanDerWaalsContact NE2-CG 3.34Å; Q10-I70 HydrophobicContact CB-CD1 4.1Å; Q10-I70 HydrophobicContact CG-CD1 4.02Å
11S93.2Very high93.9Very high8 Ų847.1 Ų47.16%0.05625%0.251CS..G310 helixtrans-103.96.1174.5-61.90000112.5H8 E9 D35 K36 Y37H8-S11 WeakPolarHBondContact O-CB 3.32Å; H8-S11 PolarHBondContact O-N 3.21Å; E9-S11 PolarHBondContact O-N 2.84Å; E9-S11 VanDerWaalsContact O-N 3.09Å; S11-D35 WeakPolarHBondContact CB-O 3.41Å; S11-D35 PolarHBondContact OG-O 3.48Å; S11-K36 WeakPolarHBondContact O-CA 3.44Å; S11-Y37 PolarHBondContact O-N 3.27Å
12R93Very high94.1Very high9 Ų947 Ų473%0.03425%0.25CS..  trans-60.4149.5176.4-74.6172.559.7126.26.8113E9 D14 R15 K36 L44 T47 T48 Y49E9-R12 WeakPolarHBondContact O-CB 3.22Å; E9-R12 WeakPolarHBondContact O-CD 3.46Å; E9-R12 VanDerWaalsContact O-CG 3.22Å; E9-R12 WeakPolarHBondContact O-CG 3.43Å; E9-R12 PolarHBondContact O-N 2.74Å; E9-R12 WeakPolarHBondContact OE1-CD 3.34Å; E9-R12 IonicContact OE1-CZ 3.21Å; E9-R12 IonicContact OE1-NE 3.84Å; E9-R12 IonicContact OE1-NH1 2.91Å; E9-R12 PolarHBondContact OE1-NH1 2.67Å; R12-D14 VanDerWaalsContact C-N 3.29Å; R12-D14 VanDerWaalsContact CB-OD1 3.31Å; R12-D14 WeakPolarHBondContact CB-OD1 3.32Å; R12-D14 IonicContact CZ-OD1 3.41Å; R12-D14 IonicContact CZ-OD2 3.66Å; R12-D14 IonicContact NE-OD1 2.69Å; R12-D14 PolarHBondContact NE-OD1 3.1Å; R12-D14 IonicContact NE-OD2 2.73Å; R12-D14 IonicContact NH2-OD1 3.01Å; R12-D14 PolarHBondContact NH2-OD1 3.37Å; R12-D14 IonicContact NH2-OD2 3.61Å; R12-D14 PolarHBondContact NH2-OD2 3.38Å; R12-D14 PolarHBondContact O-N 2.9Å; R12-R15 HydrophobicContact CB-CB 4.34Å; R12-R15 WeakPolarHBondContact O-CB 3.39Å; R12-R15 WeakPolarHBondContact O-CG 3.43Å; R12-R15 PolarHBondContact O-N 3.08Å; R12-K36 WeakPolarHBondContact O-CD 3.47Å; R12-L44 HydrophobicContact CG-CD2 4.33Å; R12-T47 PolarHBondContact NH1-OG1 3.48Å; R12-T47 PolarHBondContact NH2-O 3.01Å; R12-T48 PolarHBondContact NH1-O 3.19Å; R12-Y49 HydrophobicContact CB-CD2 4.47Å; R12-Y49 HydrophobicContact CB-CE2 4.43Å
13T88.1Confident94.2Very high37 Ų3747.6 Ų47.623%0.22725%0.248CC..THydrogen-bonded Turntrans-58-39.6176480000112.6K36 Y37 D38T13-K36 PolarHBondContact O-NZ 3.36Å; T13-Y37 WeakPolarHBondContact CG2-O 3.46Å; T13-D38 VanDerWaalsContact CG2-C 3.47Å
14D94.4Very high94.1Very high29 Ų2948.8 Ų48.816%0.15524%0.236CC..THydrogen-bonded Turntrans-90.52.7-177.169.8-24.3000114.3R12 D16 N17 Y18 L44R12-D14 VanDerWaalsContact C-N 3.29Å; R12-D14 VanDerWaalsContact CB-OD1 3.31Å; R12-D14 WeakPolarHBondContact CB-OD1 3.32Å; R12-D14 IonicContact CZ-OD1 3.41Å; R12-D14 IonicContact CZ-OD2 3.66Å; R12-D14 IonicContact NE-OD1 2.69Å; R12-D14 PolarHBondContact NE-OD1 3.1Å; R12-D14 IonicContact NE-OD2 2.73Å; R12-D14 IonicContact NH2-OD1 3.01Å; R12-D14 PolarHBondContact NH2-OD1 3.37Å; R12-D14 IonicContact NH2-OD2 3.61Å; R12-D14 PolarHBondContact NH2-OD2 3.38Å; R12-D14 PolarHBondContact O-N 2.9Å; D14-D16 PolarHBondContact O-N 2.71Å; D14-N17 WeakPolarHBondContact O-CB 3.5Å; D14-N17 PolarHBondContact O-N 2.95Å; D14-N17 VanDerWaalsContact O-N 3.14Å; D14-Y18 WeakPolarHBondContact O-CD2 2.95Å; D14-L44 HydrophobicContact CB-CD1 4.39Å
15R95.8Very high93.9Very high10 Ų1048 Ų484%0.03823%0.229CC..G310 helixtrans-56.2-31.6-171.280.7-178.8-174.7-158.1-1.5114.1Q10 R12 N17 Y18 I19 F34 D35 K36 Y49Q10-R15 WeakPolarHBondContact O-CD 3.31Å; Q10-R15 PolarHBondContact O-NH1 3.13Å; R12-R15 HydrophobicContact CB-CB 4.34Å; R12-R15 WeakPolarHBondContact O-CB 3.39Å; R12-R15 WeakPolarHBondContact O-CG 3.43Å; R12-R15 PolarHBondContact O-N 3.08Å; R15-N17 PolarHBondContact O-N 3.3Å; R15-N17 VanDerWaalsContact O-N 3.12Å; R15-Y18 CarbonylContact O-C 3.59Å; R15-Y18 WeakPolarHBondContact O-CA 3.39Å; R15-Y18 PolarHBondContact O-N 3.12Å; R15-I19 HydrophobicContact CB-CD1 4.24Å; R15-I19 HydrophobicContact CB-CG1 4Å; R15-I19 HydrophobicContact CG-CD1 4.38Å; R15-I19 HydrophobicContact CG-CG1 4.2Å; R15-I19 WeakPolarHBondContact O-CG1 3.24Å; R15-I19 PolarHBondContact O-N 3.06Å; R15-F34 PolarHBondContact NH1-O 3.49Å; R15-F34 PolarHBondContact NH2-O 3.26Å; R15-D35 PolarHBondContact NH1-O 2.9Å; R15-D35 VanDerWaalsContact NH1-O 3.16Å; R15-K36 HydrophobicContact CG-CD 3.68Å; R15-K36 HydrophobicContact CG-CG 4.09Å; R15-K36 VanDerWaalsContact NH1-CG 3.31Å; R15-Y49 HydrophobicContact CB-CD2 4.31Å; R15-Y49 HydrophobicContact CB-CE2 3.65Å
16D96.5Very high93.6Very high78 Ų7845.8 Ų45.842%0.41720%0.204SC..G310 helixtrans-70.4-11.9-172.4-60.1-25.5000111.7D14 Y18 K36 L73D14-D16 PolarHBondContact O-N 2.71Å; D16-Y18 VanDerWaalsContact C-N 3.28Å; D16-K36 WeakPolarHBondContact OD2-CE 3.44Å; D16-K36 IonicContact OD2-NZ 2.85Å; D16-K36 PolarHBondContact OD2-NZ 3.33Å; D16-L73 WeakPolarHBondContact O-CD1 3.31Å
17N96.9Very high92.9Very high107 Ų10744.9 Ų44.957%0.57220%0.2SC*.G310 helixtrans-80.1-8.2169.1-64.1-39.1000113.3D14 R15 K74D14-N17 WeakPolarHBondContact O-CB 3.5Å; D14-N17 PolarHBondContact O-N 2.95Å; D14-N17 VanDerWaalsContact O-N 3.14Å; R15-N17 PolarHBondContact O-N 3.3Å; R15-N17 VanDerWaalsContact O-N 3.12Å; N17-K74 WeakPolarHBondContact O-CE 3.46Å; N17-K74 PolarHBondContact O-NZ 3.12Å
18Y98.2Very high92.1Very high39 Ų3943.5 Ų43.515%0.15320%0.199CC..THydrogen-bonded Turntrans-127.1-37.1-173.1-59.9-92.4000111.6D14 R15 D16 Y49 Y51 L73 K74D14-Y18 WeakPolarHBondContact O-CD2 2.95Å; R15-Y18 CarbonylContact O-C 3.59Å; R15-Y18 WeakPolarHBondContact O-CA 3.39Å; R15-Y18 PolarHBondContact O-N 3.12Å; D16-Y18 VanDerWaalsContact C-N 3.28Å; Y18-Y49 VanDerWaalsContact CD1-CB 3.46Å; Y18-Y49 HydrophobicContact CD1-CD1 4.3Å; Y18-Y49 HydrophobicContact CD1-CG 4.05Å; Y18-Y49 VanDerWaalsContact CD2-CB 3.44Å; Y18-Y49 AromaticContact CD2-CD2 3.98Å; Y18-Y49 HydrophobicContact CD2-CD2 3.98Å; Y18-Y49 AromaticContact CD2-CG 3.79Å; Y18-Y49 HydrophobicContact CD2-CG 3.79Å; Y18-Y49 HydrophobicContact CE2-CG 4.38Å; Y18-Y49 AromaticContact CG-CD1 3.99Å; Y18-Y49 HydrophobicContact CG-CD1 3.99Å; Y18-Y49 HydrophobicContact CG-CD2 4.16Å; Y18-Y49 AromaticContact CG-CG 3.6Å; Y18-Y49 HydrophobicContact CG-CG 3.6Å; Y18-Y51 PolarHBondContact O-OH 3.07Å; Y18-L73 VanDerWaalsContact O-CB 3.31Å; Y18-L73 WeakPolarHBondContact O-CB 3.43Å; Y18-L73 PolarHBondContact O-N 3.44Å; Y18-K74 HydrophobicContact CD1-CD 3.73Å; Y18-K74 HydrophobicContact CE1-CD 4Å
19I98.1Very high91.1Very high2 Ų243.7 Ų43.71%0.0122%0.217CC..EExtended strand (participates in β ladder)trans-129.9152.1-179.554.3162.8000112.3Q10 R15 I21 Y49 Y51 I70 E71 M80Q10-I19 HydrophobicContact CB-CD1 3.69Å; R15-I19 HydrophobicContact CB-CD1 4.24Å; R15-I19 HydrophobicContact CB-CG1 4Å; R15-I19 HydrophobicContact CG-CD1 4.38Å; R15-I19 HydrophobicContact CG-CG1 4.2Å; R15-I19 WeakPolarHBondContact O-CG1 3.24Å; R15-I19 PolarHBondContact O-N 3.06Å; I19-I21 HydrophobicContact CD1-CD1 3.82Å; I19-Y49 VanDerWaalsContact CD1-OH 3.31Å; I19-Y49 WeakPolarHBondContact CD1-OH 3.32Å; I19-Y49 HydrophobicContact CG2-CE1 4.26Å; I19-Y51 HydrophobicContact CG2-CD1 4.35Å; I19-Y51 HydrophobicContact CG2-CE1 3.57Å; I19-I70 HydrophobicContact CB-CG2 3.78Å; I19-I70 HydrophobicContact CD1-CG2 3.73Å; I19-I70 HydrophobicContact CG1-CG2 4.38Å; I19-I70 HydrophobicContact CG2-CG2 3.71Å; I19-E71 CarbonylContact C-O 3.6Å; I19-E71 WeakPolarHBondContact CA-O 3.44Å; I19-M80 HydrophobicContact CG2-SD 4.41Å
20R97.9Very high90.3Very high121 Ų12144.3 Ų44.346%0.45722%0.221SC..EExtended strand (participates in β ladder)trans-107128.3165.4-178.3-172.7-60.4130.4-0.1109.3E71 L73R20-E71 HydrophobicContact CB-CB 4.37Å; R20-E71 IonicContact CZ-OE2 3.29Å; R20-E71 PolarHBondContact N-O 2.76Å; R20-E71 IonicContact NH1-OE1 3.47Å; R20-E71 PolarHBondContact NH1-OE1 3.43Å; R20-E71 IonicContact NH1-OE2 2.79Å; R20-E71 PolarHBondContact NH1-OE2 2.79Å; R20-E71 PolarHBondContact O-N 3.16Å; R20-L73 HydrophobicContact CB-CD2 4.11Å
21I97.5Very high89.4Confident15 Ų1547.2 Ų47.28%0.07724%0.242CC..EExtended strand (participates in β ladder)trans-86.7120.4170.7-57.7-52.8000109.6I19 W23 I26 F34 T69 I70I19-I21 HydrophobicContact CD1-CD1 3.82Å; I21-W23 HydrophobicContact CB-CZ2 4.29Å; I21-W23 HydrophobicContact CG2-CD2 3.74Å; I21-W23 HydrophobicContact CG2-CE3 4.15Å; I21-W23 HydrophobicContact CG2-CG 4.15Å; I21-W23 HydrophobicContact CG2-CH2 4.33Å; I21-W23 HydrophobicContact CG2-CZ2 3.93Å; I21-W23 HydrophobicContact CG2-CZ3 4.41Å; I21-W23 PolarHBondContact O-N 3.1Å; I21-I26 HydrophobicContact CG2-CD1 3.4Å; I21-I26 VanDerWaalsContact CG2-CD1 3.4Å; I21-F34 HydrophobicContact CD1-CD1 3.9Å; I21-F34 HydrophobicContact CG2-CB 4.12Å; I21-F34 HydrophobicContact CG2-CD1 4.19Å; I21-F34 HydrophobicContact CG2-CG 4.29Å; I21-T69 WeakPolarHBondContact CA-O 3.4Å; I21-I70 HydrophobicContact CD1-CG1 3.98Å; I21-I70 HydrophobicContact CD1-CG2 4.39Å
22N95.3Very high88.7Confident28 Ų2850.8 Ų50.815%0.1526%0.26CS..  trans-89.377.6177-71.1-45.1000110.2R24 N25 I26 R68 T69N22-R24 PolarHBondContact O-N 3.39Å; N22-R24 VanDerWaalsContact O-N 3.12Å; N22-N25 HydrophobicContact CB-CB 4.28Å; N22-N25 WeakPolarHBondContact O-CB 3.39Å; N22-N25 PolarHBondContact O-N 3.49Å; N22-I26 PolarHBondContact O-N 2.93Å; N22-R68 VanDerWaalsContact CB-O 3.31Å; N22-R68 WeakPolarHBondContact CB-O 3.49Å; N22-R68 PolarHBondContact ND2-O 3.3Å; N22-T69 PolarHBondContact N-O 3.15Å
23W90.1Very high88.4Confident126 Ų12653.6 Ų53.648%0.47727%0.274SS..G310 helixtrans-51.9-36.8-175.5-62.4101.4000114.8I21 N25 I26 S31 F34I21-W23 HydrophobicContact CB-CZ2 4.29Å; I21-W23 HydrophobicContact CG2-CD2 3.74Å; I21-W23 HydrophobicContact CG2-CE3 4.15Å; I21-W23 HydrophobicContact CG2-CG 4.15Å; I21-W23 HydrophobicContact CG2-CH2 4.33Å; I21-W23 HydrophobicContact CG2-CZ2 3.93Å; I21-W23 HydrophobicContact CG2-CZ3 4.41Å; I21-W23 PolarHBondContact O-N 3.1Å; W23-N25 PolarHBondContact O-N 3.12Å; W23-N25 VanDerWaalsContact O-N 3.15Å; W23-I26 HydrophobicContact CD2-CD1 4.13Å; W23-I26 HydrophobicContact CE3-CD1 3.53Å; W23-I26 HydrophobicContact CZ3-CD1 3.93Å; W23-I26 PolarHBondContact O-N 3.37Å; W23-I26 VanDerWaalsContact O-N 3.08Å; W23-S31 WeakPolarHBondContact CZ3-O 3.14Å; W23-F34 HydrophobicContact CH2-CB 3.91Å; W23-F34 HydrophobicContact CZ3-CB 4.01Å
24R89.1Confident88.6Confident174 Ų17451.9 Ų51.966%0.65726%0.263SS*.G310 helixtrans-62.1-21176.167.4176.5-177.1174.2-0.9114.3N22 R64N22-R24 PolarHBondContact O-N 3.39Å; N22-R24 VanDerWaalsContact O-N 3.12Å; R24-R64 PolarHBondContact O-NE 3.29Å; R24-R64 PolarHBondContact O-NH1 3.44Å; R24-R64 PolarHBondContact O-NH2 3.13Å
25N85.9Confident88.2Confident6 Ų654.7 Ų54.73%0.03228%0.278CS..G310 helixtrans-96-13.9179.2-65.5-18.7000111.8N22 W23 S63 R64 N65 Q67 R68 T69N22-N25 HydrophobicContact CB-CB 4.28Å; N22-N25 WeakPolarHBondContact O-CB 3.39Å; N22-N25 PolarHBondContact O-N 3.49Å; W23-N25 PolarHBondContact O-N 3.12Å; W23-N25 VanDerWaalsContact O-N 3.15Å; N25-S63 CarbonylContact O-C 3.48Å; N25-S63 WeakPolarHBondContact O-CA 3.39Å; N25-R64 PolarHBondContact O-N 2.76Å; N25-N65 PolarHBondContact OD1-ND2 2.88Å; N25-Q67 HydrophobicContact CB-CB 4.43Å; N25-Q67 WeakPolarHBondContact ND2-CB 3.22Å; N25-Q67 PolarHBondContact OD1-OE1 2.92Å; N25-R68 PolarHBondContact ND2-O 3.19Å; N25-T69 HydrophobicContact CB-CG2 4.18Å
26I80.9Confident87.8Confident7 Ų758.4 Ų58.44%0.03630%0.295CS..BIsolated β-bridgetrans-71137.6178.6-65.8173.3000109.6I21 N22 W23 F34 R64 T69I21-I26 HydrophobicContact CG2-CD1 3.4Å; I21-I26 VanDerWaalsContact CG2-CD1 3.4Å; N22-I26 PolarHBondContact O-N 2.93Å; W23-I26 HydrophobicContact CD2-CD1 4.13Å; W23-I26 HydrophobicContact CE3-CD1 3.53Å; W23-I26 HydrophobicContact CZ3-CD1 3.93Å; W23-I26 PolarHBondContact O-N 3.37Å; W23-I26 VanDerWaalsContact O-N 3.08Å; I26-F34 HydrophobicContact CB-CE2 4.38Å; I26-F34 HydrophobicContact CD1-CB 4Å; I26-F34 HydrophobicContact CD1-CD1 3.97Å; I26-F34 HydrophobicContact CD1-CD2 3.32Å; I26-F34 HydrophobicContact CD1-CE1 4.23Å; I26-F34 HydrophobicContact CD1-CE2 3.64Å; I26-F34 HydrophobicContact CD1-CG 3.48Å; I26-F34 VanDerWaalsContact CD1-CG 3.48Å; I26-F34 HydrophobicContact CD1-CZ 4.08Å; I26-F34 HydrophobicContact CG1-CD2 3.96Å; I26-F34 HydrophobicContact CG1-CE1 4.49Å; I26-F34 HydrophobicContact CG1-CE2 3.74Å; I26-F34 HydrophobicContact CG1-CG 4.43Å; I26-F34 HydrophobicContact CG1-CZ 4.01Å; I26-F34 HydrophobicContact CG2-CD2 3.99Å; I26-F34 HydrophobicContact CG2-CE2 3.73Å; I26-R64 WeakPolarHBondContact O-CD 3.02Å; I26-T69 HydrophobicContact CG1-CG2 3.86Å
27L76.6Confident87Confident2 Ų259 Ų591%0.0129%0.292CS..PPolyproline II helixtrans-57131.4172.4-177.883.9000112G29 T30 F62 R64 Y216 M219 Y222L27-G29 PolarHBondContact O-N 3.31Å; L27-T30 HydrophobicContact CD2-CG2 3.7Å; L27-T30 PolarHBondContact O-N 2.5Å; L27-T30 PolarHBondContact O-OG1 3.3Å; L27-T30 VanDerWaalsContact O-OG1 3.06Å; L27-F62 VanDerWaalsContact CB-O 3.27Å; L27-F62 WeakPolarHBondContact CB-O 3.3Å; L27-F62 PolarHBondContact N-O 3.2Å; L27-R64 HydrophobicContact CB-CB 4.4Å; L27-R64 HydrophobicContact CD1-CB 4.22Å; L27-Y216 HydrophobicContact CD1-CE1 4.25Å; L27-Y216 HydrophobicContact CD2-CE1 4.16Å; L27-Y216 HydrophobicContact CG-CE1 4.34Å; L27-M219 HydrophobicContact CD1-CG 4.49Å; L27-M219 HydrophobicContact CD1-SD 3.42Å; L27-M219 WeakPolarHBondContact CD1-SD 3.27Å; L27-M219 HydrophobicContact CG-SD 4.44Å; L27-Y222 HydrophobicContact CD1-CD2 3.61Å; L27-Y222 HydrophobicContact CD1-CE2 3.31Å; L27-Y222 HydrophobicContact CD2-CD2 4.15Å; L27-Y222 HydrophobicContact CD2-CE2 3.08Å; L27-Y222 WeakPolarHBondContact CD2-OH 3.36Å; L27-Y222 HydrophobicContact CG-CD2 4.47Å; L27-Y222 HydrophobicContact CG-CE2 3.75Å
28P76.6Confident85.9Confident50 Ų5056.8 Ų56.833%0.32528%0.28SS..THydrogen-bonded Turntrans-54131.7172.5-27.637.5000112Y216 M219P28-Y216 PolarHBondContact O-OH 2.78Å; P28-M219 HydrophobicContact CB-CE 4.09Å; P28-M219 HydrophobicContact CG-CE 3.64Å; P28-M219 HydrophobicContact CG-SD 4.46Å
29G75.4Confident84.9Confident63 Ų6359.8 Ų59.865%0.64931%0.307SS*.THydrogen-bonded Turntrans86.52.4179.700000115.7L27L27-G29 PolarHBondContact O-N 3.31Å
30T80.3Confident83.6Confident19 Ų1970 Ų7012%0.11735%0.345CS..  trans-124.721.8174.465.90000112.6L27 D32 Q33 F62L27-T30 HydrophobicContact CD2-CG2 3.7Å; L27-T30 PolarHBondContact O-N 2.5Å; L27-T30 PolarHBondContact O-OG1 3.3Å; L27-T30 VanDerWaalsContact O-OG1 3.06Å; T30-D32 VanDerWaalsContact C-OD1 3.28Å; T30-D32 VanDerWaalsContact CA-OD1 3.29Å; T30-D32 WeakPolarHBondContact CA-OD1 3.41Å; T30-D32 PolarHBondContact O-N 3.37Å; T30-Q33 WeakPolarHBondContact O-CB 3.25Å; T30-Q33 PolarHBondContact O-N 3.34Å; T30-F62 HydrophobicContact CG2-CD1 3.99Å; T30-F62 HydrophobicContact CG2-CE1 4.42Å
31S77.4Confident82.3Confident61 Ų6167.5 Ų67.543%0.42735%0.346SS..G310 helixtrans-62.7-33.1177.346.90000111.9W23 Q33 F34W23-S31 WeakPolarHBondContact CZ3-O 3.14Å; S31-Q33 PolarHBondContact O-N 2.9Å; S31-F34 PolarHBondContact O-N 3.42Å
32D77.8Confident81.4Confident83 Ų8368.2 Ų68.244%0.44435%0.351SS..G310 helixtrans-57.3-29.5175.359.7-65000113.1T30 F34 D35T30-D32 VanDerWaalsContact C-OD1 3.28Å; T30-D32 VanDerWaalsContact CA-OD1 3.29Å; T30-D32 WeakPolarHBondContact CA-OD1 3.41Å; T30-D32 PolarHBondContact O-N 3.37Å; D32-F34 PolarHBondContact O-N 3.44Å; D32-D35 WeakPolarHBondContact CA-OD2 2.86Å; D32-D35 PolarHBondContact O-N 2.89Å
33Q88.3Confident80.7Confident69 Ų6972.5 Ų72.532%0.32237%0.374SS..G310 helixtrans-64.5-13175.4-56.9-62.2-6100113T30 S31 Y57 F62T30-Q33 WeakPolarHBondContact O-CB 3.25Å; T30-Q33 PolarHBondContact O-N 3.34Å; S31-Q33 PolarHBondContact O-N 2.9Å; Q33-Y57 HydrophobicContact CB-CE2 4.37Å; Q33-F62 HydrophobicContact CB-CD2 4.22Å; Q33-F62 HydrophobicContact CB-CE2 4Å; Q33-F62 HydrophobicContact CB-CZ 4.26Å; Q33-F62 HydrophobicContact CG-CE1 4.14Å; Q33-F62 HydrophobicContact CG-CE2 4.2Å; Q33-F62 HydrophobicContact CG-CZ 3.94Å
34F92.7Very high80.8Confident0 Ų068.8 Ų68.80%036%0.363CS..G310 helixtrans-115.717.3177.7-57.6-95.7000111.7R15 I21 W23 I26 S31 D32 Y57 A61 F62 T69 I70R15-F34 PolarHBondContact NH1-O 3.49Å; R15-F34 PolarHBondContact NH2-O 3.26Å; I21-F34 HydrophobicContact CD1-CD1 3.9Å; I21-F34 HydrophobicContact CG2-CB 4.12Å; I21-F34 HydrophobicContact CG2-CD1 4.19Å; I21-F34 HydrophobicContact CG2-CG 4.29Å; W23-F34 HydrophobicContact CH2-CB 3.91Å; W23-F34 HydrophobicContact CZ3-CB 4.01Å; I26-F34 HydrophobicContact CB-CE2 4.38Å; I26-F34 HydrophobicContact CD1-CB 4Å; I26-F34 HydrophobicContact CD1-CD1 3.97Å; I26-F34 HydrophobicContact CD1-CD2 3.32Å; I26-F34 HydrophobicContact CD1-CE1 4.23Å; I26-F34 HydrophobicContact CD1-CE2 3.64Å; I26-F34 HydrophobicContact CD1-CG 3.48Å; I26-F34 VanDerWaalsContact CD1-CG 3.48Å; I26-F34 HydrophobicContact CD1-CZ 4.08Å; I26-F34 HydrophobicContact CG1-CD2 3.96Å; I26-F34 HydrophobicContact CG1-CE1 4.49Å; I26-F34 HydrophobicContact CG1-CE2 3.74Å; I26-F34 HydrophobicContact CG1-CG 4.43Å; I26-F34 HydrophobicContact CG1-CZ 4.01Å; I26-F34 HydrophobicContact CG2-CD2 3.99Å; I26-F34 HydrophobicContact CG2-CE2 3.73Å; S31-F34 PolarHBondContact O-N 3.42Å; D32-F34 PolarHBondContact O-N 3.44Å; F34-Y57 HydrophobicContact CE1-CD2 4.43Å; F34-A61 WeakPolarHBondContact CZ-O 3.5Å; F34-F62 HydrophobicContact CE2-CB 3.77Å; F34-F62 AromaticContact CE2-CD2 3.87Å; F34-F62 HydrophobicContact CE2-CD2 3.87Å; F34-F62 HydrophobicContact CE2-CG 4.12Å; F34-F62 HydrophobicContact CZ-CB 3.92Å; F34-F62 AromaticContact CZ-CD2 3.84Å; F34-F62 HydrophobicContact CZ-CD2 3.84Å; F34-F62 HydrophobicContact CZ-CG 4.32Å; F34-T69 HydrophobicContact CZ-CG2 4.41Å; F34-I70 HydrophobicContact CD1-CD1 4.44Å; F34-I70 HydrophobicContact CD1-CG1 4.32Å; F34-I70 HydrophobicContact CE1-CD1 4.02Å; F34-I70 HydrophobicContact CE1-CG1 3.86Å
35D85.4Confident81Confident88 Ų8861.3 Ų61.347%0.47134%0.336SS..PPolyproline II helixtrans-75151.1172.8-72.9-22000111.3S11 R15 D32S11-D35 WeakPolarHBondContact CB-O 3.41Å; S11-D35 PolarHBondContact OG-O 3.48Å; R15-D35 PolarHBondContact NH1-O 2.9Å; R15-D35 VanDerWaalsContact NH1-O 3.16Å; D32-D35 WeakPolarHBondContact CA-OD2 2.86Å; D32-D35 PolarHBondContact O-N 2.89Å
36K85.9Confident81.3Confident88 Ų8864.4 Ų64.438%0.38337%0.37SS..PPolyproline II helixtrans-86.5145.8171.1-63.4-168-56.3-178.40108.9S11 R12 T13 R15 D16S11-K36 WeakPolarHBondContact O-CA 3.44Å; R12-K36 WeakPolarHBondContact O-CD 3.47Å; T13-K36 PolarHBondContact O-NZ 3.36Å; R15-K36 HydrophobicContact CG-CD 3.68Å; R15-K36 HydrophobicContact CG-CG 4.09Å; R15-K36 VanDerWaalsContact NH1-CG 3.31Å; D16-K36 WeakPolarHBondContact OD2-CE 3.44Å; D16-K36 IonicContact OD2-NZ 2.85Å; D16-K36 PolarHBondContact OD2-NZ 3.33Å
37Y81.2Confident82Confident91 Ų9164.9 Ų64.936%0.35737%0.373SS..PPolyproline II helixtrans-76.2156.2160.1-68.4-80.1000110.7F7 S11 T13 V42F7-Y37 HydrophobicContact CB-CD2 4.09Å; F7-Y37 HydrophobicContact CB-CE2 3.71Å; F7-Y37 HydrophobicContact CD1-CD2 4.38Å; F7-Y37 HydrophobicContact CD1-CE1 4.1Å; F7-Y37 AromaticContact CD1-CE2 3.51Å; F7-Y37 HydrophobicContact CD1-CE2 3.51Å; F7-Y37 AromaticContact CD1-CZ 3.34Å; F7-Y37 WeakPolarHBondContact CD1-OH 3.45Å; F7-Y37 HydrophobicContact CD2-CD2 4.42Å; F7-Y37 HydrophobicContact CD2-CE2 4.31Å; F7-Y37 AromaticContact CE1-CE1 3.93Å; F7-Y37 HydrophobicContact CE1-CE1 3.93Å; F7-Y37 HydrophobicContact CE1-CE2 4.2Å; F7-Y37 AromaticContact CE1-CZ 3.58Å; F7-Y37 WeakPolarHBondContact CE1-OH 3.37Å; F7-Y37 HydrophobicContact CG-CD2 4.05Å; F7-Y37 AromaticContact CG-CE2 3.57Å; F7-Y37 HydrophobicContact CG-CE2 3.57Å; F7-Y37 AromaticContact CG-CZ 3.85Å; F7-Y37 HydrophobicContact CZ-CE1 4.2Å; S11-Y37 PolarHBondContact O-N 3.27Å; T13-Y37 WeakPolarHBondContact CG2-O 3.46Å; Y37-V42 HydrophobicContact CD1-CG2 4.39Å; Y37-V42 HydrophobicContact CD2-CG2 4.04Å; Y37-V42 HydrophobicContact CG-CG2 3.67Å
38D74Confident82.9Confident61 Ų6169.3 Ų69.333%0.32640%0.4SS..PPolyproline II helixtrans-83.4165.3170.874.619.9000111.6T13 R40 S41 V42T13-D38 VanDerWaalsContact CG2-C 3.47Å; D38-R40 PolarHBondContact O-N 3.32Å; D38-R40 VanDerWaalsContact O-N 3.17Å; D38-R40 WeakPolarHBondContact OD1-CA 3.41Å; D38-R40 WeakPolarHBondContact OD1-CB 3.2Å; D38-R40 PolarHBondContact OD1-N 3.47Å; D38-R40 IonicContact OD2-CZ 3.23Å; D38-R40 IonicContact OD2-NE 2.83Å; D38-R40 PolarHBondContact OD2-NE 3.31Å; D38-R40 IonicContact OD2-NH2 3.49Å; D38-R40 PolarHBondContact OD2-NH2 3.15Å; D38-S41 PolarHBondContact O-N 3.37Å; D38-S41 VanDerWaalsContact O-N 3.12Å; D38-S41 WeakPolarHBondContact OD1-CB 3.31Å; D38-S41 PolarHBondContact OD1-N 2.83Å; D38-S41 PolarHBondContact OD1-OG 3.4Å; D38-V42 PolarHBondContact O-N 2.81Å
39S76.4Confident83.9Confident102 Ų10267.4 Ų67.471%0.71339%0.387SS*.THydrogen-bonded Turntrans-69.7-7.4-178.459.60000114.3
40R71.1Confident85Confident216 Ų21665.4 Ų65.482%0.81536%0.361SS*.THydrogen-bonded Turntrans-87.8-21.5174.3-60.4175.1-65.7-171.4-0.7111.4D38D38-R40 PolarHBondContact O-N 3.32Å; D38-R40 VanDerWaalsContact O-N 3.17Å; D38-R40 WeakPolarHBondContact OD1-CA 3.41Å; D38-R40 WeakPolarHBondContact OD1-CB 3.2Å; D38-R40 PolarHBondContact OD1-N 3.47Å; D38-R40 IonicContact OD2-CZ 3.23Å; D38-R40 IonicContact OD2-NE 2.83Å; D38-R40 PolarHBondContact OD2-NE 3.31Å; D38-R40 IonicContact OD2-NH2 3.49Å; D38-R40 PolarHBondContact OD2-NH2 3.15Å
41S71.3Confident85.8Confident69 Ų6965.1 Ų65.148%0.48336%0.358SS..THydrogen-bonded Turntrans-97.6-22.3-175.1-52.20000113.2D38D38-S41 PolarHBondContact O-N 3.37Å; D38-S41 VanDerWaalsContact O-N 3.12Å; D38-S41 WeakPolarHBondContact OD1-CB 3.31Å; D38-S41 PolarHBondContact OD1-N 2.83Å; D38-S41 PolarHBondContact OD1-OG 3.4Å
42V77Confident86.8Confident29 Ų2965.6 Ų65.618%0.17636%0.356CS..  trans-137129.9-173.71780000111.5F7 Y37 D38F7-V42 HydrophobicContact CD2-CG2 3.63Å; F7-V42 HydrophobicContact CE2-CG2 4.04Å; Y37-V42 HydrophobicContact CD1-CG2 4.39Å; Y37-V42 HydrophobicContact CD2-CG2 4.04Å; Y37-V42 HydrophobicContact CG-CG2 3.67Å; D38-V42 PolarHBondContact O-N 2.81Å
43D82.2Confident87.7Confident119 Ų11961.7 Ų61.764%0.63634%0.335SS*.  trans-96.5132.8166.7-170.4-12.6000110L45D43-L45 HydrophobicContact CB-CD2 4.23Å; D43-L45 PolarHBondContact O-N 2.81Å; D43-L45 PolarHBondContact OD1-N 3.09Å
44L91.9Very high88.1Confident47 Ų4760.3 Ų60.325%0.24633%0.329CS..  trans-77.3-9.1176.3-55.8-174.9000112.5R12 D14 G46 T47R12-L44 HydrophobicContact CG-CD2 4.33Å; D14-L44 HydrophobicContact CB-CD1 4.39Å; L44-G46 PolarHBondContact O-N 3.02Å; L44-G46 VanDerWaalsContact O-N 3.1Å; L44-T47 PolarHBondContact O-N 2.94Å; L44-T47 PolarHBondContact O-OG1 3.01Å
45L92.4Very high88.3Confident17 Ų1761.1 Ų61.19%0.08933%0.333CS..THydrogen-bonded Turntrans52.432.6-178.3-59.8174.6000112.1F6 D43 T47 K93 K96 L97F6-L45 HydrophobicContact CE1-CD1 3.86Å; F6-L45 HydrophobicContact CZ-CD1 4.26Å; D43-L45 HydrophobicContact CB-CD2 4.23Å; D43-L45 PolarHBondContact O-N 2.81Å; D43-L45 PolarHBondContact OD1-N 3.09Å; L45-T47 PolarHBondContact O-N 3.28Å; L45-K93 HydrophobicContact CD1-CB 4.13Å; L45-K93 HydrophobicContact CD1-CG 4.24Å; L45-K96 HydrophobicContact CB-CD 4.13Å; L45-K96 WeakPolarHBondContact O-CD 3.23Å; L45-K96 VanDerWaalsContact O-CE 3.32Å; L45-K96 WeakPolarHBondContact O-CE 3.47Å; L45-K96 PolarHBondContact O-NZ 3.42Å; L45-L97 HydrophobicContact CD1-CB 4.06Å; L45-L97 HydrophobicContact CD2-CD1 4.48Å
46G92.4Very high88.9Confident72 Ų7257 Ų5774%0.74231%0.311SS*.THydrogen-bonded Turntrans6520.2-177.800000114.9L44L44-G46 PolarHBondContact O-N 3.02Å; L44-G46 VanDerWaalsContact O-N 3.1Å
47T95.9Very high89.4Confident16 Ų1653.8 Ų53.810%0.09830%0.297CS..PPolyproline II helixtrans-99.8146.6179.364.50000112.4R12 L44 L45 T89 Y92 K93R12-T47 PolarHBondContact NH1-OG1 3.48Å; R12-T47 PolarHBondContact NH2-O 3.01Å; L44-T47 PolarHBondContact O-N 2.94Å; L44-T47 PolarHBondContact O-OG1 3.01Å; L45-T47 PolarHBondContact O-N 3.28Å; T47-T89 HydrophobicContact CG2-CG2 3.91Å; T47-Y92 HydrophobicContact CG2-CD1 3.46Å; T47-Y92 VanDerWaalsContact CG2-CD1 3.46Å; T47-Y92 HydrophobicContact CG2-CE1 3.54Å; T47-K93 HydrophobicContact CG2-CG 3.84Å; T47-K93 WeakPolarHBondContact OG1-CE 3.37Å
48T95.3Very high90Very high95 Ų9550.3 Ų50.358%0.58329%0.289SS*.PPolyproline II helixtrans-71.9164.516556.20000110.8R12 D50R12-T48 PolarHBondContact NH1-O 3.19Å; T48-D50 PolarHBondContact O-N 2.8Å
49Y97.9Very high90.9Very high11 Ų1148.5 Ų48.54%0.04328%0.28CS..PPolyproline II helixtrans-61.7133.3174.4-166.4-85.6000111.3E9 Q10 R12 R15 Y18 I19 Y51 H56E9-Y49 HydrophobicContact CG-CD1 4.45Å; E9-Y49 HydrophobicContact CG-CD2 4.33Å; E9-Y49 HydrophobicContact CG-CE1 4.15Å; E9-Y49 HydrophobicContact CG-CE2 4.02Å; E9-Y49 VanDerWaalsContact O-CE2 3.23Å; E9-Y49 WeakPolarHBondContact O-CE2 3.22Å; E9-Y49 WeakPolarHBondContact OE1-CA 3.31Å; Q10-Y49 VanDerWaalsContact CA-OH 3.28Å; Q10-Y49 WeakPolarHBondContact CA-OH 3.45Å; R12-Y49 HydrophobicContact CB-CD2 4.47Å; R12-Y49 HydrophobicContact CB-CE2 4.43Å; R15-Y49 HydrophobicContact CB-CD2 4.31Å; R15-Y49 HydrophobicContact CB-CE2 3.65Å; Y18-Y49 VanDerWaalsContact CD1-CB 3.46Å; Y18-Y49 HydrophobicContact CD1-CD1 4.3Å; Y18-Y49 HydrophobicContact CD1-CG 4.05Å; Y18-Y49 VanDerWaalsContact CD2-CB 3.44Å; Y18-Y49 AromaticContact CD2-CD2 3.98Å; Y18-Y49 HydrophobicContact CD2-CD2 3.98Å; Y18-Y49 AromaticContact CD2-CG 3.79Å; Y18-Y49 HydrophobicContact CD2-CG 3.79Å; Y18-Y49 HydrophobicContact CE2-CG 4.38Å; Y18-Y49 AromaticContact CG-CD1 3.99Å; Y18-Y49 HydrophobicContact CG-CD1 3.99Å; Y18-Y49 HydrophobicContact CG-CD2 4.16Å; Y18-Y49 AromaticContact CG-CG 3.6Å; Y18-Y49 HydrophobicContact CG-CG 3.6Å; I19-Y49 VanDerWaalsContact CD1-OH 3.31Å; I19-Y49 WeakPolarHBondContact CD1-OH 3.32Å; I19-Y49 HydrophobicContact CG2-CE1 4.26Å; Y49-Y51 HydrophobicContact CD1-CD1 4.28Å; Y49-Y51 HydrophobicContact CD1-CE1 4.31Å; Y49-Y51 HydrophobicContact CD1-CG 4.45Å; Y49-Y51 AromaticContact CE1-CD1 3.85Å; Y49-Y51 HydrophobicContact CE1-CD1 3.85Å; Y49-Y51 AromaticContact CE1-CE1 3.98Å; Y49-Y51 HydrophobicContact CE1-CE1 3.98Å; Y49-Y51 HydrophobicContact CE1-CG 4.38Å; Y49-H56 AromaticContact CE1-CD2 3.54Å; Y49-H56 AromaticContact CE1-NE2 3.32Å; Y49-H56 VanDerWaalsContact CE1-NE2 3.32Å; Y49-H56 WeakPolarHBondContact CE1-NE2 3.48Å; Y49-H56 AromaticContact CZ-CD2 3.7Å; Y49-H56 AromaticContact CZ-NE2 3.4Å; Y49-H56 PolarHBondContact OH-CD2 2.73Å; Y49-H56 VanDerWaalsContact OH-CD2 3.24Å; Y49-H56 PolarHBondContact OH-NE2 3.41Å
50D98.1Very high91.5Very high20 Ų2049.7 Ų49.711%0.10727%0.27CS..  trans-117.897.9-175.9178.720.6000112.5E9 T48 N52 S53 S87 T89E9-D50 WeakPolarHBondContact CG-O 3.34Å; E9-D50 PolarHBondContact OE1-N 2.77Å; T48-D50 PolarHBondContact O-N 2.8Å; D50-N52 PolarHBondContact O-N 3.12Å; D50-N52 VanDerWaalsContact O-N 3.13Å; D50-N52 WeakPolarHBondContact OD1-CA 3.48Å; D50-N52 VanDerWaalsContact OD1-CB 3.32Å; D50-N52 WeakPolarHBondContact OD1-CB 3.3Å; D50-N52 PolarHBondContact OD1-N 2.8Å; D50-S53 VanDerWaalsContact CG-N 3.33Å; D50-S53 WeakPolarHBondContact O-CB 3.44Å; D50-S53 PolarHBondContact O-N 3.14Å; D50-S53 PolarHBondContact OD1-N 3.26Å; D50-S53 WeakPolarHBondContact OD2-CA 3.32Å; D50-S53 PolarHBondContact OD2-N 2.91Å; D50-S53 VanDerWaalsContact OD2-N 3.13Å; D50-S87 WeakPolarHBondContact OD2-CB 3.28Å; D50-S87 PolarHBondContact OD2-OG 3.26Å; D50-T89 HydrophobicContact CB-CG2 4.09Å; D50-T89 WeakPolarHBondContact OD2-CB 3.4Å
51Y98.1Very high92.4Very high14 Ų1440.5 Ų40.56%0.05524%0.24CC..THydrogen-bonded Turntrans-57.5-25.9173.7-64.8-74.3000113.6Y18 I19 Y49 S53 H56 A72 K74 A75 G76 A79 M80Y18-Y51 PolarHBondContact O-OH 3.07Å; I19-Y51 HydrophobicContact CG2-CD1 4.35Å; I19-Y51 HydrophobicContact CG2-CE1 3.57Å; Y49-Y51 HydrophobicContact CD1-CD1 4.28Å; Y49-Y51 HydrophobicContact CD1-CE1 4.31Å; Y49-Y51 HydrophobicContact CD1-CG 4.45Å; Y49-Y51 AromaticContact CE1-CD1 3.85Å; Y49-Y51 HydrophobicContact CE1-CD1 3.85Å; Y49-Y51 AromaticContact CE1-CE1 3.98Å; Y49-Y51 HydrophobicContact CE1-CE1 3.98Å; Y49-Y51 HydrophobicContact CE1-CG 4.38Å; Y51-S53 VanDerWaalsContact C-N 3.34Å; Y51-H56 AromaticContact CD1-NE2 3.98Å; Y51-A72 HydrophobicContact CD1-CB 4.46Å; Y51-A72 HydrophobicContact CE1-CB 3.62Å; Y51-K74 HydrophobicContact CE2-CB 4.38Å; Y51-K74 PolarHBondContact OH-N 3.36Å; Y51-K74 PolarHBondContact OH-O 2.93Å; Y51-A75 WeakPolarHBondContact CE2-O 3.38Å; Y51-G76 VanDerWaalsContact CB-O 3.22Å; Y51-G76 WeakPolarHBondContact CB-O 3.08Å; Y51-A79 CarbonylContact O-C 3.51Å; Y51-M80 HydrophobicContact CD1-CG 3.65Å; Y51-M80 HydrophobicContact CD1-SD 3.94Å; Y51-M80 HydrophobicContact CE1-SD 4.33Å; Y51-M80 HydrophobicContact CG-CG 4.35Å; Y51-M80 VanDerWaalsContact O-CA 3.31Å; Y51-M80 WeakPolarHBondContact O-CA 3.03Å; Y51-M80 PolarHBondContact O-N 3.04Å
52N96.9Very high93.2Very high71 Ų7140.1 Ų40.138%0.3823%0.23SC..THydrogen-bonded Turntrans-90.32.6-178.1-165.541.9000112.4D50 I54 A79 Q82D50-N52 PolarHBondContact O-N 3.12Å; D50-N52 VanDerWaalsContact O-N 3.13Å; D50-N52 WeakPolarHBondContact OD1-CA 3.48Å; D50-N52 VanDerWaalsContact OD1-CB 3.32Å; D50-N52 WeakPolarHBondContact OD1-CB 3.3Å; D50-N52 PolarHBondContact OD1-N 2.8Å; N52-I54 PolarHBondContact O-N 3.37Å; N52-A79 HydrophobicContact CB-CB 3.71Å; N52-Q82 WeakPolarHBondContact O-CG 3.46Å; N52-Q82 PolarHBondContact O-NE2 2.96Å; N52-Q82 WeakPolarHBondContact OD1-CG 3.45Å
53S97.9Very high93.6Very high1 Ų139.6 Ų39.61%0.00723%0.228CC..  trans-60.1139176.8174.10000110.7D50 Y51 M55 H56 D90D50-S53 VanDerWaalsContact CG-N 3.33Å; D50-S53 WeakPolarHBondContact O-CB 3.44Å; D50-S53 PolarHBondContact O-N 3.14Å; D50-S53 PolarHBondContact OD1-N 3.26Å; D50-S53 WeakPolarHBondContact OD2-CA 3.32Å; D50-S53 PolarHBondContact OD2-N 2.91Å; D50-S53 VanDerWaalsContact OD2-N 3.13Å; Y51-S53 VanDerWaalsContact C-N 3.34Å; S53-M55 PolarHBondContact O-N 2.79Å; S53-M55 WeakPolarHBondContact OG-CB 3.22Å; S53-M55 PolarHBondContact OG-N 2.78Å; S53-M55 VanDerWaalsContact OG-N 3.08Å; S53-H56 WeakPolarHBondContact O-CB 3.16Å; S53-H56 PolarHBondContact O-N 2.68Å; S53-D90 WeakPolarHBondContact CA-OD2 2.93Å; S53-D90 WeakPolarHBondContact CB-OD1 3.06Å; S53-D90 PolarHBondContact OG-OD1 3.33Å
54I96.5Very high93.5Very high40 Ų4039.2 Ų39.221%0.20522%0.217CC..THydrogen-bonded Turntrans-58.9-22172.7-157.7169.4000111.6M1 N52 R83 F86 D90M1-I54 HydrophobicContact CB-CG2 4.11Å; M1-I54 HydrophobicContact CG-CG2 3.6Å; N52-I54 PolarHBondContact O-N 3.37Å; I54-R83 PolarHBondContact O-NH1 2.84Å; I54-F86 HydrophobicContact CB-CD1 4.18Å; I54-F86 HydrophobicContact CD1-CD1 3.83Å; I54-F86 HydrophobicContact CD1-CE1 3.85Å; I54-F86 HydrophobicContact CG2-CD1 3.7Å; I54-F86 HydrophobicContact CG2-CE1 3.98Å; I54-D90 PolarHBondContact N-OD2 3.29Å
55M96.5Very high92.9Very high17 Ų1739.2 Ų39.28%0.08422%0.218CC..THydrogen-bonded Turntrans-88.5-1.3-179.3-65.9-56.7-65.800113.5M1 H2 H8 E9 S53M1-M55 HydrophobicContact CB-CG 3.68Å; M1-M55 HydrophobicContact CB-SD 3.48Å; M1-M55 WeakPolarHBondContact CB-SD 3.23Å; M1-M55 HydrophobicContact CG-CG 4.32Å; H2-M55 HydrophobicContact CB-CE 3.85Å; H8-M55 WeakPolarHBondContact CA-O 3.45Å; H8-M55 WeakPolarHBondContact CB-O 3.11Å; H8-M55 PolarHBondContact ND1-O 3.26Å; E9-M55 PolarHBondContact N-O 2.73Å; S53-M55 PolarHBondContact O-N 2.79Å; S53-M55 WeakPolarHBondContact OG-CB 3.22Å; S53-M55 PolarHBondContact OG-N 2.78Å; S53-M55 VanDerWaalsContact OG-N 3.08Å
56H97.6Very high92.3Very high0 Ų040.5 Ų40.50%024%0.235CC..SBendtrans-83.2135.1176.5-159.4-59.7000111.6E9 Y49 Y51 S53 M80 G81 R83E9-H56 HydrophobicContact CB-CB 3.96Å; Y49-H56 AromaticContact CE1-CD2 3.54Å; Y49-H56 AromaticContact CE1-NE2 3.32Å; Y49-H56 VanDerWaalsContact CE1-NE2 3.32Å; Y49-H56 WeakPolarHBondContact CE1-NE2 3.48Å; Y49-H56 AromaticContact CZ-CD2 3.7Å; Y49-H56 AromaticContact CZ-NE2 3.4Å; Y49-H56 PolarHBondContact OH-CD2 2.73Å; Y49-H56 VanDerWaalsContact OH-CD2 3.24Å; Y49-H56 PolarHBondContact OH-NE2 3.41Å; Y51-H56 AromaticContact CD1-NE2 3.98Å; S53-H56 WeakPolarHBondContact O-CB 3.16Å; S53-H56 PolarHBondContact O-N 2.68Å; H56-M80 VanDerWaalsContact CE1-CG 3.44Å; H56-M80 WeakPolarHBondContact CE1-CG 3.42Å; H56-M80 PolarHBondContact CE1-SD 3Å; H56-G81 WeakPolarHBondContact O-CA 3.19Å; H56-R83 PolarHBondContact O-NH1 3.24Å; H56-R83 PolarHBondContact O-NH2 3.22Å
57Y96.9Very high91.9Very high22 Ų2241.9 Ų41.99%0.08622%0.222CC..PPolyproline II helixtrans-67.2149.3170.8-780.9000113H8 Q10 Q33 F34 A61 F62 G81H8-Y57 AromaticContact CD2-CE1 3.81Å; H8-Y57 AromaticContact CD2-CZ 3.82Å; H8-Y57 PolarHBondContact CD2-OH 3.01Å; H8-Y57 AromaticContact CE1-CE1 3.47Å; H8-Y57 VanDerWaalsContact CE1-CE1 3.47Å; H8-Y57 WeakPolarHBondContact CE1-CE1 3.44Å; H8-Y57 AromaticContact CG-CE1 3.81Å; H8-Y57 AromaticContact ND1-CE1 3.58Å; H8-Y57 AromaticContact NE2-CE1 3.58Å; H8-Y57 AromaticContact NE2-CZ 3.84Å; H8-Y57 PolarHBondContact NE2-OH 3.42Å; Q10-Y57 VanDerWaalsContact CD-CG 3.45Å; Q10-Y57 HydrophobicContact CG-CD2 4.06Å; Q10-Y57 HydrophobicContact CG-CG 4.29Å; Q10-Y57 VanDerWaalsContact NE2-CG 3.34Å; Q33-Y57 HydrophobicContact CB-CE2 4.37Å; F34-Y57 HydrophobicContact CE1-CD2 4.43Å; Y57-A61 HydrophobicContact CD2-CB 3.94Å; Y57-A61 HydrophobicContact CG-CB 4.02Å; Y57-F62 HydrophobicContact CD2-CD2 4.31Å; Y57-F62 HydrophobicContact CD2-CE2 4.05Å; Y57-F62 HydrophobicContact CE2-CD2 4.03Å; Y57-F62 AromaticContact CE2-CE2 3.43Å; Y57-F62 HydrophobicContact CE2-CE2 3.43Å; Y57-F62 VanDerWaalsContact CE2-CE2 3.43Å; Y57-F62 HydrophobicContact CE2-CZ 4.48Å; Y57-F62 AromaticContact CZ-CE2 3.82Å; Y57-G81 PolarHBondContact O-N 3.17Å
58G92.9Very high91.7Very high18 Ų1846 Ų4619%0.18624%0.236CC..PPolyproline II helixtrans-68.3159.5169.900000111.4Y60 A61G58-Y60 PolarHBondContact O-N 3.07Å; G58-A61 WeakPolarHBondContact O-CB 3.48Å; G58-A61 PolarHBondContact O-N 2.02Å; G58-A61 VanDerWaalsContact O-N 3.08Å
59P93.8Very high91.5Very high23 Ų2341.4 Ų41.415%0.14921%0.208CC..THydrogen-bonded Turntrans-63.9-14.8-174.723.2-32.5000114.7R68 T69 I70 M80P59-R68 HydrophobicContact CB-CG 4.24Å; P59-R68 VanDerWaalsContact CB-NH1 3.3Å; P59-R68 CarbonylContact O-C 3.56Å; P59-R68 WeakPolarHBondContact O-CA 3.46Å; P59-T69 PolarHBondContact O-N 2.02Å; P59-T69 PolarHBondContact O-OG1 2.81Å; P59-I70 PolarHBondContact O-N 2.96Å; P59-I70 VanDerWaalsContact O-N 3.13Å; P59-M80 HydrophobicContact CB-CE 4.12Å
60Y89.8Confident91.5Very high126 Ų12640.9 Ų40.949%0.49421%0.206SC..THydrogen-bonded Turntrans-113.710.8-179.6-55.3-83.9000113.2G58 F62 S63 G66 R68G58-Y60 PolarHBondContact O-N 3.07Å; Y60-F62 PolarHBondContact O-N 3.37Å; Y60-S63 WeakPolarHBondContact O-CB 3.37Å; Y60-S63 PolarHBondContact O-N 3.23Å; Y60-S63 VanDerWaalsContact O-N 3.12Å; Y60-G66 WeakPolarHBondContact CD1-O 3.44Å; Y60-G66 WeakPolarHBondContact CE1-O 3.46Å; Y60-R68 HydrophobicContact CD1-CG 4.09Å; Y60-R68 HydrophobicContact CE1-CB 4.38Å; Y60-R68 HydrophobicContact CE1-CG 3.52Å; Y60-R68 HydrophobicContact CE2-CG 4.48Å
61A88.8Confident91.4Very high23 Ų2343.4 Ų43.419%0.1922%0.217CC..THydrogen-bonded Turntrans-54.3135.4-179.800000110.2F34 Y57 G58 S63 T69F34-A61 WeakPolarHBondContact CZ-O 3.5Å; Y57-A61 HydrophobicContact CD2-CB 3.94Å; Y57-A61 HydrophobicContact CG-CB 4.02Å; G58-A61 WeakPolarHBondContact O-CB 3.48Å; G58-A61 PolarHBondContact O-N 2.02Å; G58-A61 VanDerWaalsContact O-N 3.08Å; A61-S63 PolarHBondContact O-N 3.05Å; A61-T69 PolarHBondContact N-OG1 3.25Å; A61-T69 WeakPolarHBondContact O-CB 3.34Å; A61-T69 WeakPolarHBondContact O-CG2 3.3Å; A61-T69 PolarHBondContact O-OG1 2.94Å
62F89.2Confident91.4Very high61 Ų6144.1 Ų44.127%0.26823%0.226SC..THydrogen-bonded Turntrans51.429.8-178.9-52.8-83.9000114.7L27 T30 Q33 F34 Y57 Y60L27-F62 VanDerWaalsContact CB-O 3.27Å; L27-F62 WeakPolarHBondContact CB-O 3.3Å; L27-F62 PolarHBondContact N-O 3.2Å; T30-F62 HydrophobicContact CG2-CD1 3.99Å; T30-F62 HydrophobicContact CG2-CE1 4.42Å; Q33-F62 HydrophobicContact CB-CD2 4.22Å; Q33-F62 HydrophobicContact CB-CE2 4Å; Q33-F62 HydrophobicContact CB-CZ 4.26Å; Q33-F62 HydrophobicContact CG-CE1 4.14Å; Q33-F62 HydrophobicContact CG-CE2 4.2Å; Q33-F62 HydrophobicContact CG-CZ 3.94Å; F34-F62 HydrophobicContact CE2-CB 3.77Å; F34-F62 AromaticContact CE2-CD2 3.87Å; F34-F62 HydrophobicContact CE2-CD2 3.87Å; F34-F62 HydrophobicContact CE2-CG 4.12Å; F34-F62 HydrophobicContact CZ-CB 3.92Å; F34-F62 AromaticContact CZ-CD2 3.84Å; F34-F62 HydrophobicContact CZ-CD2 3.84Å; F34-F62 HydrophobicContact CZ-CG 4.32Å; Y57-F62 HydrophobicContact CD2-CD2 4.31Å; Y57-F62 HydrophobicContact CD2-CE2 4.05Å; Y57-F62 HydrophobicContact CE2-CD2 4.03Å; Y57-F62 AromaticContact CE2-CE2 3.43Å; Y57-F62 HydrophobicContact CE2-CE2 3.43Å; Y57-F62 VanDerWaalsContact CE2-CE2 3.43Å; Y57-F62 HydrophobicContact CE2-CZ 4.48Å; Y57-F62 AromaticContact CZ-CE2 3.82Å; Y60-F62 PolarHBondContact O-N 3.37Å
63S84.8Confident91.4Very high19 Ų1944.4 Ų44.413%0.13323%0.227CC..BIsolated β-bridgetrans-72.5130.4176.8-175.80000111.5N25 Y60 A61 N65 G66 Q67N25-S63 CarbonylContact O-C 3.48Å; N25-S63 WeakPolarHBondContact O-CA 3.39Å; Y60-S63 WeakPolarHBondContact O-CB 3.37Å; Y60-S63 PolarHBondContact O-N 3.23Å; Y60-S63 VanDerWaalsContact O-N 3.12Å; A61-S63 PolarHBondContact O-N 3.05Å; S63-N65 PolarHBondContact OG-N 3.39Å; S63-N65 PolarHBondContact OG-OD1 3.2Å; S63-G66 WeakPolarHBondContact OG-CA 3.02Å; S63-G66 PolarHBondContact OG-N 3.01Å; S63-Q67 VanDerWaalsContact CB-O 3.3Å; S63-Q67 WeakPolarHBondContact CB-O 3.45Å; S63-Q67 PolarHBondContact OG-N 3.06Å; S63-Q67 VanDerWaalsContact OG-N 3.15Å; S63-Q67 PolarHBondContact OG-O 2.62Å
64R79.7Confident91.4Very high110 Ų11049.3 Ų49.342%0.41525%0.248SC..SBendtrans-81.6-22.1175.584.1-174.2-166.5-172.92.8113.5R24 N25 I26 L27R24-R64 PolarHBondContact O-NE 3.29Å; R24-R64 PolarHBondContact O-NH1 3.44Å; R24-R64 PolarHBondContact O-NH2 3.13Å; N25-R64 PolarHBondContact O-N 2.76Å; I26-R64 WeakPolarHBondContact O-CD 3.02Å; L27-R64 HydrophobicContact CB-CB 4.4Å; L27-R64 HydrophobicContact CD1-CB 4.22Å
65N79Confident91.3Very high48 Ų4852.2 Ų52.226%0.25728%0.278SS..SBendtrans-133.514.6-166.760.33.6000113.2N25 S63 Q67N25-N65 PolarHBondContact OD1-ND2 2.88Å; S63-N65 PolarHBondContact OG-N 3.39Å; S63-N65 PolarHBondContact OG-OD1 3.2Å; N65-Q67 PolarHBondContact O-N 3.08Å; N65-Q67 VanDerWaalsContact O-N 3.08Å; N65-Q67 WeakPolarHBondContact OD1-CB 3.32Å; N65-Q67 PolarHBondContact OD1-N 3.47Å
66G79.5Confident91.1Very high44 Ų4452.4 Ų52.445%0.45428%0.284SS..SBendtrans69.4-0.9-177.500000114.5Y60 S63Y60-G66 WeakPolarHBondContact CD1-O 3.44Å; Y60-G66 WeakPolarHBondContact CE1-O 3.46Å; S63-G66 WeakPolarHBondContact OG-CA 3.02Å; S63-G66 PolarHBondContact OG-N 3.01Å
67Q85.3Confident91Very high100 Ų10052.9 Ų52.947%0.46729%0.289SS..SBendtrans-86.1160.9175.8-57.9-173.111.800111N25 S63 N65 T69N25-Q67 HydrophobicContact CB-CB 4.43Å; N25-Q67 WeakPolarHBondContact ND2-CB 3.22Å; N25-Q67 PolarHBondContact OD1-OE1 2.92Å; S63-Q67 VanDerWaalsContact CB-O 3.3Å; S63-Q67 WeakPolarHBondContact CB-O 3.45Å; S63-Q67 PolarHBondContact OG-N 3.06Å; S63-Q67 VanDerWaalsContact OG-N 3.15Å; S63-Q67 PolarHBondContact OG-O 2.62Å; N65-Q67 PolarHBondContact O-N 3.08Å; N65-Q67 VanDerWaalsContact O-N 3.08Å; N65-Q67 WeakPolarHBondContact OD1-CB 3.32Å; N65-Q67 PolarHBondContact OD1-N 3.47Å; Q67-T69 PolarHBondContact O-N 3.46Å
68R91.6Very high90.7Very high102 Ų10259.5 Ų59.539%0.38532%0.321SS..  trans-60.2128.3-179.4-68.4-177.8169.4-114.84.5111.4N22 N25 P59 Y60N22-R68 VanDerWaalsContact CB-O 3.31Å; N22-R68 WeakPolarHBondContact CB-O 3.49Å; N22-R68 PolarHBondContact ND2-O 3.3Å; N25-R68 PolarHBondContact ND2-O 3.19Å; P59-R68 HydrophobicContact CB-CG 4.24Å; P59-R68 VanDerWaalsContact CB-NH1 3.3Å; P59-R68 CarbonylContact O-C 3.56Å; P59-R68 WeakPolarHBondContact O-CA 3.46Å; Y60-R68 HydrophobicContact CD1-CG 4.09Å; Y60-R68 HydrophobicContact CE1-CB 4.38Å; Y60-R68 HydrophobicContact CE1-CG 3.52Å; Y60-R68 HydrophobicContact CE2-CG 4.48Å
69T91.3Very high90.7Very high0 Ų059.8 Ų59.80%032%0.321CS..SBendtrans-88.5-26.6167.350.30000111.4I21 N22 N25 I26 F34 P59 A61 Q67I21-T69 WeakPolarHBondContact CA-O 3.4Å; N22-T69 PolarHBondContact N-O 3.15Å; N25-T69 HydrophobicContact CB-CG2 4.18Å; I26-T69 HydrophobicContact CG1-CG2 3.86Å; F34-T69 HydrophobicContact CZ-CG2 4.41Å; P59-T69 PolarHBondContact O-N 2.02Å; P59-T69 PolarHBondContact O-OG1 2.81Å; A61-T69 PolarHBondContact N-OG1 3.25Å; A61-T69 WeakPolarHBondContact O-CB 3.34Å; A61-T69 WeakPolarHBondContact O-CG2 3.3Å; A61-T69 PolarHBondContact O-OG1 2.94Å; Q67-T69 PolarHBondContact O-N 3.46Å
70I97.9Very high90.8Very high0 Ų059.3 Ų59.30%032%0.317CS..EExtended strand (participates in β ladder)trans-123.8124.7176.9-48.5178.9000109.7Q10 I19 I21 F34 P59 M80Q10-I70 HydrophobicContact CB-CD1 4.1Å; Q10-I70 HydrophobicContact CG-CD1 4.02Å; I19-I70 HydrophobicContact CB-CG2 3.78Å; I19-I70 HydrophobicContact CD1-CG2 3.73Å; I19-I70 HydrophobicContact CG1-CG2 4.38Å; I19-I70 HydrophobicContact CG2-CG2 3.71Å; I21-I70 HydrophobicContact CD1-CG1 3.98Å; I21-I70 HydrophobicContact CD1-CG2 4.39Å; F34-I70 HydrophobicContact CD1-CD1 4.44Å; F34-I70 HydrophobicContact CD1-CG1 4.32Å; F34-I70 HydrophobicContact CE1-CD1 4.02Å; F34-I70 HydrophobicContact CE1-CG1 3.86Å; P59-I70 PolarHBondContact O-N 2.96Å; P59-I70 VanDerWaalsContact O-N 3.13Å; I70-M80 HydrophobicContact CB-SD 4.48Å; I70-M80 HydrophobicContact CG2-SD 3.84Å
71E96.3Very high90.8Very high73 Ų7354.3 Ų54.334%0.34130%0.304SS..EExtended strand (participates in β ladder)trans-115.6130.5175.3-175.4-176.1177.500109.6I19 R20I19-E71 CarbonylContact C-O 3.6Å; I19-E71 WeakPolarHBondContact CA-O 3.44Å; R20-E71 HydrophobicContact CB-CB 4.37Å; R20-E71 IonicContact CZ-OE2 3.29Å; R20-E71 PolarHBondContact N-O 2.76Å; R20-E71 IonicContact NH1-OE1 3.47Å; R20-E71 PolarHBondContact NH1-OE1 3.43Å; R20-E71 IonicContact NH1-OE2 2.79Å; R20-E71 PolarHBondContact NH1-OE2 2.79Å; R20-E71 PolarHBondContact O-N 3.16Å
72A97.5Very high91Very high29 Ų2954.7 Ų54.724%0.2430%0.302CS..EExtended strand (participates in β ladder)trans-79.8137.1176.100000110.8Y51 M80Y51-A72 HydrophobicContact CD1-CB 4.46Å; Y51-A72 HydrophobicContact CE1-CB 3.62Å; A72-M80 HydrophobicContact CB-CE 4Å
73L97.5Very high91.1Very high76 Ų7658.6 Ų58.640%0.39832%0.315SS..SBendtrans-97.4-11.3176.5-57.3178.1000112.1D16 Y18 R20D16-L73 WeakPolarHBondContact O-CD1 3.31Å; Y18-L73 VanDerWaalsContact O-CB 3.31Å; Y18-L73 WeakPolarHBondContact O-CB 3.43Å; Y18-L73 PolarHBondContact O-N 3.44Å; R20-L73 HydrophobicContact CB-CD2 4.11Å
74K96.4Very high91.3Very high105 Ų10567.6 Ų67.646%0.45735%0.351SS..SBendtrans-131.9163.1179.3-60.6-176.9-179.71660110.5N17 Y18 Y51N17-K74 WeakPolarHBondContact O-CE 3.46Å; N17-K74 PolarHBondContact O-NZ 3.12Å; Y18-K74 HydrophobicContact CD1-CD 3.73Å; Y18-K74 HydrophobicContact CE1-CD 4Å; Y51-K74 HydrophobicContact CE2-CB 4.38Å; Y51-K74 PolarHBondContact OH-N 3.36Å; Y51-K74 PolarHBondContact OH-O 2.93Å
75A95.2Very high91.8Very high100 Ų10063.8 Ų63.883%0.82635%0.346SS*.THydrogen-bonded Turntrans-57.6152.3174.200000112Y51Y51-A75 WeakPolarHBondContact CE2-O 3.38Å
76G92.8Very high92.6Very high22 Ų2266.5 Ų66.523%0.22736%0.356CS..THydrogen-bonded Turntrans98.8-7-177.400000114.6Y51 E78 A79Y51-G76 VanDerWaalsContact CB-O 3.22Å; Y51-G76 WeakPolarHBondContact CB-O 3.08Å; G76-E78 WeakPolarHBondContact CA-OE1 3.41Å; G76-E78 VanDerWaalsContact CA-OE2 3.3Å; G76-E78 WeakPolarHBondContact CA-OE2 2.82Å; G76-E78 PolarHBondContact N-OE2 3.17Å; G76-E78 PolarHBondContact O-N 3.1Å; G76-E78 VanDerWaalsContact O-N 3.1Å; G76-A79 WeakPolarHBondContact O-CB 3.33Å; G76-A79 PolarHBondContact O-N 3.22Å; G76-A79 VanDerWaalsContact O-N 3.08Å
77G94Very high93.5Very high9 Ų964.7 Ų64.79%0.09334%0.336CS..G310 helixtrans-61.8-16.8-178.500000115.3A79 M80G77-A79 PolarHBondContact O-N 2.87Å; G77-M80 WeakPolarHBondContact O-CB 3.39Å; G77-M80 WeakPolarHBondContact O-CE 3.35Å; G77-M80 WeakPolarHBondContact O-CG 3.15Å; G77-M80 PolarHBondContact O-N 3.03Å
78E91.3Very high94Very high162 Ų16263.9 Ų63.976%0.75735%0.347SS*.G310 helixtrans-65.6-21.817368.6-73170.400113.5G76 M80G76-E78 WeakPolarHBondContact CA-OE1 3.41Å; G76-E78 VanDerWaalsContact CA-OE2 3.3Å; G76-E78 WeakPolarHBondContact CA-OE2 2.82Å; G76-E78 PolarHBondContact N-OE2 3.17Å; G76-E78 PolarHBondContact O-N 3.1Å; G76-E78 VanDerWaalsContact O-N 3.1Å; E78-M80 VanDerWaalsContact C-N 3.32Å
79A94Very high94.2Very high23 Ų2360.8 Ų60.819%0.1934%0.339CS..G310 helixtrans-79.8-11.7178.600000113.9Y51 N52 G76 G77 G81 Q82Y51-A79 CarbonylContact O-C 3.51Å; N52-A79 HydrophobicContact CB-CB 3.71Å; G76-A79 WeakPolarHBondContact O-CB 3.33Å; G76-A79 PolarHBondContact O-N 3.22Å; G76-A79 VanDerWaalsContact O-N 3.08Å; G77-A79 PolarHBondContact O-N 2.87Å; A79-G81 PolarHBondContact O-N 2.87Å; A79-Q82 WeakPolarHBondContact O-CB 3.46Å; A79-Q82 PolarHBondContact O-N 2.96Å
80M94.8Very high94.5Very high13 Ų1360.9 Ų60.96%0.06434%0.34CS..THydrogen-bonded Turntrans-55.2132.5-177.4-73.8-169.7-7300112.6I19 Y51 H56 P59 I70 A72 G77 E78 Q82I19-M80 HydrophobicContact CG2-SD 4.41Å; Y51-M80 HydrophobicContact CD1-CG 3.65Å; Y51-M80 HydrophobicContact CD1-SD 3.94Å; Y51-M80 HydrophobicContact CE1-SD 4.33Å; Y51-M80 HydrophobicContact CG-CG 4.35Å; Y51-M80 VanDerWaalsContact O-CA 3.31Å; Y51-M80 WeakPolarHBondContact O-CA 3.03Å; Y51-M80 PolarHBondContact O-N 3.04Å; H56-M80 VanDerWaalsContact CE1-CG 3.44Å; H56-M80 WeakPolarHBondContact CE1-CG 3.42Å; H56-M80 PolarHBondContact CE1-SD 3Å; P59-M80 HydrophobicContact CB-CE 4.12Å; I70-M80 HydrophobicContact CB-SD 4.48Å; I70-M80 HydrophobicContact CG2-SD 3.84Å; A72-M80 HydrophobicContact CB-CE 4Å; G77-M80 WeakPolarHBondContact O-CB 3.39Å; G77-M80 WeakPolarHBondContact O-CE 3.35Å; G77-M80 WeakPolarHBondContact O-CG 3.15Å; G77-M80 PolarHBondContact O-N 3.03Å; E78-M80 VanDerWaalsContact C-N 3.32Å; M80-Q82 VanDerWaalsContact C-N 3.31Å
81G90.6Very high94.4Very high21 Ų2164.8 Ų64.822%0.21636%0.36CS..THydrogen-bonded Turntrans81.37.7174.500000114.7H56 Y57 A79 R83H56-G81 WeakPolarHBondContact O-CA 3.19Å; Y57-G81 PolarHBondContact O-N 3.17Å; A79-G81 PolarHBondContact O-N 2.87Å; G81-R83 VanDerWaalsContact C-NH1 3.26Å; G81-R83 PolarHBondContact O-NH1 2.98Å
82Q93.1Very high94.4Very high32 Ų3266.5 Ų66.515%0.1536%0.364CS..  trans-58.1147.7172.674.5865.800111.5N52 A79 M80 G85N52-Q82 WeakPolarHBondContact O-CG 3.46Å; N52-Q82 PolarHBondContact O-NE2 2.96Å; N52-Q82 WeakPolarHBondContact OD1-CG 3.45Å; A79-Q82 WeakPolarHBondContact O-CB 3.46Å; A79-Q82 PolarHBondContact O-N 2.96Å; M80-Q82 VanDerWaalsContact C-N 3.31Å; Q82-G85 PolarHBondContact NE2-O 3.26Å
83R89.8Confident94.3Very high143 Ų14365.7 Ų65.754%0.5436%0.355SS..  trans-131.618.3179.1-57.9-65.8177.2-104.25112.7I54 H56 G81I54-R83 PolarHBondContact O-NH1 2.84Å; H56-R83 PolarHBondContact O-NH1 3.24Å; H56-R83 PolarHBondContact O-NH2 3.22Å; G81-R83 VanDerWaalsContact C-NH1 3.26Å; G81-R83 PolarHBondContact O-NH1 2.98Å
84K89.5Confident94.2Very high208 Ų20863.8 Ų63.890%0.90435%0.345SS*.SBendtrans-73-37.3-176.4-68.3-178.1178.8178.60112.1
85G90.6Very high94.1Very high29 Ų2961.6 Ų61.630%0.29934%0.338SS..SBendtrans173.5-175.6-178.100000112.3Q82Q82-G85 PolarHBondContact NE2-O 3.26Å
86F96.6Very high94Very high105 Ų10561.1 Ų61.146%0.46132%0.317SS..  trans-70.3138175.1-59-27.1000110.6M1 I54 D90 I91 L94M1-F86 HydrophobicContact CG-CD1 3.84Å; M1-F86 HydrophobicContact CG-CE1 3.45Å; M1-F86 VanDerWaalsContact CG-CE1 3.45Å; M1-F86 HydrophobicContact CG-CZ 4.01Å; M1-F86 HydrophobicContact SD-CE1 4.31Å; M1-F86 HydrophobicContact SD-CZ 4.45Å; I54-F86 HydrophobicContact CB-CD1 4.18Å; I54-F86 HydrophobicContact CD1-CD1 3.83Å; I54-F86 HydrophobicContact CD1-CE1 3.85Å; I54-F86 HydrophobicContact CG2-CD1 3.7Å; I54-F86 HydrophobicContact CG2-CE1 3.98Å; F86-D90 HydrophobicContact CB-CB 3.85Å; F86-D90 HydrophobicContact CG-CB 4.43Å; F86-I91 HydrophobicContact CB-CD1 4.36Å; F86-I91 HydrophobicContact CB-CG1 3.88Å; F86-L94 HydrophobicContact CD2-CD1 4.38Å; F86-L94 HydrophobicContact CE2-CD1 4.33Å
87S96.8Very high94Very high6 Ų663.7 Ų63.74%0.04233%0.325CS..  trans-71.8166.8168.373.40000110.7D50 T89 D90 I91D50-S87 WeakPolarHBondContact OD2-CB 3.28Å; D50-S87 PolarHBondContact OD2-OG 3.26Å; S87-T89 PolarHBondContact O-N 2.88Å; S87-T89 PolarHBondContact OG-N 3.2Å; S87-D90 PolarHBondContact N-OD2 2.69Å; S87-D90 WeakPolarHBondContact O-CB 3.3Å; S87-D90 PolarHBondContact O-N 3.13Å; S87-D90 VanDerWaalsContact OG-CG 3.27Å; S87-D90 PolarHBondContact OG-N 2.79Å; S87-D90 PolarHBondContact OG-OD2 3.4Å; S87-I91 WeakPolarHBondContact O-CG1 3.21Å; S87-I91 PolarHBondContact O-N 2.68Å; S87-I91 VanDerWaalsContact O-N 3.09Å
88A96.4Very high94.1Very high84 Ų8469.5 Ų69.569%0.69435%0.345SS*.Hα-helixtrans-58-35.817100000111.7I91 Y92A88-I91 PolarHBondContact O-N 2.83Å; A88-Y92 WeakPolarHBondContact O-CB 3.49Å; A88-Y92 PolarHBondContact O-N 3.2Å
89T96.8Very high94.1Very high36 Ų3666.4 Ų66.422%0.22134%0.342CS..Hα-helixtrans-70.5-37176.8-53.10000112.3T47 D50 S87 Y92 K93T47-T89 HydrophobicContact CG2-CG2 3.91Å; D50-T89 HydrophobicContact CB-CG2 4.09Å; D50-T89 WeakPolarHBondContact OD2-CB 3.4Å; S87-T89 PolarHBondContact O-N 2.88Å; S87-T89 PolarHBondContact OG-N 3.2Å; T89-Y92 PolarHBondContact O-N 2.87Å; T89-K93 HydrophobicContact CG2-CD 4.39Å; T89-K93 HydrophobicContact CG2-CG 4.49Å; T89-K93 WeakPolarHBondContact O-CB 3.49Å; T89-K93 VanDerWaalsContact O-CG 3.27Å; T89-K93 WeakPolarHBondContact O-CG 3.4Å; T89-K93 PolarHBondContact O-N 3.16Å
90D97.5Very high93.9Very high2 Ų268.3 Ų68.31%0.01135%0.353CS..Hα-helixtrans-60.2-46.4173.1-71.7-31.5000111.1M1 S53 I54 F86 S87 K93 L94M1-D90 HydrophobicContact CE-CB 3.98Å; S53-D90 WeakPolarHBondContact CA-OD2 2.93Å; S53-D90 WeakPolarHBondContact CB-OD1 3.06Å; S53-D90 PolarHBondContact OG-OD1 3.33Å; I54-D90 PolarHBondContact N-OD2 3.29Å; F86-D90 HydrophobicContact CB-CB 3.85Å; F86-D90 HydrophobicContact CG-CB 4.43Å; S87-D90 PolarHBondContact N-OD2 2.69Å; S87-D90 WeakPolarHBondContact O-CB 3.3Å; S87-D90 PolarHBondContact O-N 3.13Å; S87-D90 VanDerWaalsContact OG-CG 3.27Å; S87-D90 PolarHBondContact OG-N 2.79Å; S87-D90 PolarHBondContact OG-OD2 3.4Å; D90-K93 PolarHBondContact O-N 3.44Å; D90-L94 PolarHBondContact O-N 3.08Å
91I95.8Very high93.2Very high82 Ų8273.6 Ų73.642%0.42138%0.382SS..Hα-helixtrans-64.3-45.9178.3-64.1167.8000110.5F86 S87 A88 K93 L94 N95F86-I91 HydrophobicContact CB-CD1 4.36Å; F86-I91 HydrophobicContact CB-CG1 3.88Å; S87-I91 WeakPolarHBondContact O-CG1 3.21Å; S87-I91 PolarHBondContact O-N 2.68Å; S87-I91 VanDerWaalsContact O-N 3.09Å; A88-I91 PolarHBondContact O-N 2.83Å; I91-K93 VanDerWaalsContact C-N 3.34Å; I91-K93 PolarHBondContact O-N 3.37Å; I91-L94 PolarHBondContact O-N 3.16Å; I91-N95 PolarHBondContact O-N 2.68Å
92Y95.6Very high91.9Very high109 Ų10980.6 Ų80.643%0.42741%0.409SS..Hα-helixtrans-57.4-46.3175.5173.5-92000111.9T47 A88 T89 L94 N95 K96T47-Y92 HydrophobicContact CG2-CD1 3.46Å; T47-Y92 VanDerWaalsContact CG2-CD1 3.46Å; T47-Y92 HydrophobicContact CG2-CE1 3.54Å; A88-Y92 WeakPolarHBondContact O-CB 3.49Å; A88-Y92 PolarHBondContact O-N 3.2Å; T89-Y92 PolarHBondContact O-N 2.87Å; Y92-L94 PolarHBondContact O-N 2.92Å; Y92-N95 PolarHBondContact O-N 3.01Å; Y92-K96 HydrophobicContact CE1-CB 4.45Å; Y92-K96 HydrophobicContact CE1-CD 3.64Å; Y92-K96 VanDerWaalsContact O-CB 3.25Å; Y92-K96 WeakPolarHBondContact O-CB 3.34Å; Y92-K96 PolarHBondContact O-N 2.68Å; Y92-K96 WeakPolarHBondContact OH-CD 3.11Å; Y92-K96 PolarHBondContact OH-NZ 3.34Å; Y92-K96 VanDerWaalsContact OH-NZ 3.12Å
93K95.1Very high89.9Confident13 Ų1387.2 Ų87.26%0.05744%0.439CS..Hα-helixtrans-60.6-44178.5-79.7177-179.71670111.7F6 E9 L45 T47 T89 D90 I91 K96 L97F6-K93 HydrophobicContact CD1-CB 4.41Å; F6-K93 HydrophobicContact CD1-CD 4.38Å; F6-K93 HydrophobicContact CE1-CB 3.56Å; F6-K93 HydrophobicContact CE1-CD 4.18Å; F6-K93 HydrophobicContact CE1-CG 4.28Å; F6-K93 HydrophobicContact CZ-CB 3.84Å; F6-K93 WeakPolarHBondContact CZ-O 3.31Å; E9-K93 IonicContact OE1-NZ 3.77Å; E9-K93 PolarHBondContact OE1-NZ 3.01Å; E9-K93 IonicContact OE2-NZ 2.77Å; E9-K93 PolarHBondContact OE2-NZ 3.27Å; L45-K93 HydrophobicContact CD1-CB 4.13Å; L45-K93 HydrophobicContact CD1-CG 4.24Å; T47-K93 HydrophobicContact CG2-CG 3.84Å; T47-K93 WeakPolarHBondContact OG1-CE 3.37Å; T89-K93 HydrophobicContact CG2-CD 4.39Å; T89-K93 HydrophobicContact CG2-CG 4.49Å; T89-K93 WeakPolarHBondContact O-CB 3.49Å; T89-K93 VanDerWaalsContact O-CG 3.27Å; T89-K93 WeakPolarHBondContact O-CG 3.4Å; T89-K93 PolarHBondContact O-N 3.16Å; D90-K93 PolarHBondContact O-N 3.44Å; I91-K93 VanDerWaalsContact C-N 3.34Å; I91-K93 PolarHBondContact O-N 3.37Å; K93-K96 PolarHBondContact O-N 3.12Å; K93-L97 VanDerWaalsContact O-CB 3.3Å; K93-L97 WeakPolarHBondContact O-CB 3.48Å; K93-L97 PolarHBondContact O-N 2.66Å
94L95Very high87.9Confident35 Ų3584.5 Ų84.518%0.18344%0.442CS..Hα-helixtrans-58.6-53.6175.4-81.5165.5000111.5M1 A4 F6 F86 D90 I91 Y92 K96 L97 Y98M1-L94 HydrophobicContact CE-CD1 4.36Å; M1-L94 HydrophobicContact CE-CG 4.08Å; M1-L94 HydrophobicContact SD-CD1 3.45Å; M1-L94 WeakPolarHBondContact SD-CD1 3.13Å; M1-L94 HydrophobicContact SD-CD2 3.85Å; M1-L94 HydrophobicContact SD-CG 3.61Å; A4-L94 HydrophobicContact CB-CD2 3.78Å; F6-L94 HydrophobicContact CD2-CD2 4.3Å; F6-L94 HydrophobicContact CE2-CD2 3.65Å; F6-L94 HydrophobicContact CE2-CG 4.05Å; F86-L94 HydrophobicContact CD2-CD1 4.38Å; F86-L94 HydrophobicContact CE2-CD1 4.33Å; D90-L94 PolarHBondContact O-N 3.08Å; I91-L94 PolarHBondContact O-N 3.16Å; Y92-L94 PolarHBondContact O-N 2.92Å; L94-K96 VanDerWaalsContact C-N 3.29Å; L94-K96 PolarHBondContact O-N 3.37Å; L94-L97 PolarHBondContact O-N 3.08Å; L94-Y98 HydrophobicContact CD2-CE2 4.42Å; L94-Y98 WeakPolarHBondContact O-CD2 3.42Å; L94-Y98 PolarHBondContact O-N 3.15Å; L94-Y98 VanDerWaalsContact O-N 3.1Å
95N94.8Very high85.7Confident59 Ų5982.3 Ų82.332%0.31644%0.44SS..Hα-helixtrans-61.6-40.2-178.1-69.3-12.5000111.5I91 Y92 S99 C100I91-N95 PolarHBondContact O-N 2.68Å; Y92-N95 PolarHBondContact O-N 3.01Å; N95-S99 CarbonylContact O-C 3.57Å; N95-S99 WeakPolarHBondContact O-CA 3.3Å; N95-S99 PolarHBondContact O-N 3.01Å; N95-C100 HydrophobicContact CB-CB 4Å; N95-C100 PolarHBondContact O-N 3.09Å
96K93.6Very high83.3Confident90 Ų9084.6 Ų84.639%0.39146%0.464SS..Hα-helixtrans-68.8-40.2178.6-176162.9180175.50113.2L45 Y92 K93 L94 Y98L45-K96 HydrophobicContact CB-CD 4.13Å; L45-K96 WeakPolarHBondContact O-CD 3.23Å; L45-K96 VanDerWaalsContact O-CE 3.32Å; L45-K96 WeakPolarHBondContact O-CE 3.47Å; L45-K96 PolarHBondContact O-NZ 3.42Å; Y92-K96 HydrophobicContact CE1-CB 4.45Å; Y92-K96 HydrophobicContact CE1-CD 3.64Å; Y92-K96 VanDerWaalsContact O-CB 3.25Å; Y92-K96 WeakPolarHBondContact O-CB 3.34Å; Y92-K96 PolarHBondContact O-N 2.68Å; Y92-K96 WeakPolarHBondContact OH-CD 3.11Å; Y92-K96 PolarHBondContact OH-NZ 3.34Å; Y92-K96 VanDerWaalsContact OH-NZ 3.12Å; K93-K96 PolarHBondContact O-N 3.12Å; L94-K96 VanDerWaalsContact C-N 3.29Å; L94-K96 PolarHBondContact O-N 3.37Å; K96-Y98 VanDerWaalsContact C-N 3.35Å
97L93.4Very high80.6Confident76 Ų7685.8 Ų85.840%0.39848%0.48SS..Hα-helixtrans-68.3-36.3179.9-177.262.4000112F6 L45 K93 L94F6-L97 HydrophobicContact CE1-CD2 4.25Å; F6-L97 HydrophobicContact CE2-CD2 3.78Å; F6-L97 HydrophobicContact CZ-CB 4Å; F6-L97 HydrophobicContact CZ-CD2 3.54Å; F6-L97 HydrophobicContact CZ-CG 4.42Å; L45-L97 HydrophobicContact CD1-CB 4.06Å; L45-L97 HydrophobicContact CD2-CD1 4.48Å; K93-L97 VanDerWaalsContact O-CB 3.3Å; K93-L97 WeakPolarHBondContact O-CB 3.48Å; K93-L97 PolarHBondContact O-N 2.66Å; L94-L97 PolarHBondContact O-N 3.08Å
98Y94.9Very high78.3Confident131 Ų13192.8 Ų92.851%0.51452%0.517SS..THydrogen-bonded Turntrans-104.110.9-175.9-69.7-74.8000114A4 L94 K96 C100A4-Y98 HydrophobicContact CB-CE2 4.3Å; A4-Y98 PolarHBondContact O-OH 3.44Å; L94-Y98 HydrophobicContact CD2-CE2 4.42Å; L94-Y98 WeakPolarHBondContact O-CD2 3.42Å; L94-Y98 PolarHBondContact O-N 3.15Å; L94-Y98 VanDerWaalsContact O-N 3.1Å; K96-Y98 VanDerWaalsContact C-N 3.35Å; Y98-C100 PolarHBondContact O-N 2.99Å; Y98-C100 VanDerWaalsContact O-N 3.17Å
99S91.4Very high75.5Confident97 Ų9795.7 Ų95.768%0.67852%0.521SS*.THydrogen-bonded Turntrans48.342-177.6-55.80000112.6N95 D101N95-S99 CarbonylContact O-C 3.57Å; N95-S99 WeakPolarHBondContact O-CA 3.3Å; N95-S99 PolarHBondContact O-N 3.01Å; S99-D101 PolarHBondContact O-N 3.34Å
100C90.6Very high72.9Confident64 Ų64101 Ų10143%0.43255%0.553SS.*  trans-72.199.9171.4-53.40000106.8N95 Y98 E102N95-C100 HydrophobicContact CB-CB 4Å; N95-C100 PolarHBondContact O-N 3.09Å; Y98-C100 PolarHBondContact O-N 2.99Å; Y98-C100 VanDerWaalsContact O-N 3.17Å; C100-E102 PolarHBondContact O-N 3.18Å
101D79.1Confident70Confident124 Ų124111.1 Ų111.166%0.66359%0.591SS**  trans-50.9137.5170.4-67.8-36.3000108.5S99 H103S99-D101 PolarHBondContact O-N 3.34Å; D101-H103 PolarHBondContact O-N 3.18Å
102E62.5Low67.5Low167 Ų167112.1 Ų112.178%0.7860%0.602SS**  trans-62.190164-69-165.1177.600106.6C100 S104C100-E102 PolarHBondContact O-N 3.18Å; E102-S104 PolarHBondContact O-N 3.06Å
103H52.3Low64.8Low171 Ų171111.8 Ų111.879%0.79262%0.623SS**  trans-67.673.4160.2-77.123.7000106.4D101 N105D101-H103 PolarHBondContact O-N 3.18Å; H103-N105 PolarHBondContact O-N 2.93Å; H103-N105 VanDerWaalsContact O-N 3.1Å
104S47.4Very low62Low86 Ų86117.6 Ų117.660%0.60166%0.659SS**  trans-59.2107.716554.10000107.3E102E102-S104 PolarHBondContact O-N 3.06Å
105N44.4Very low59.1Low162 Ų162124.5 Ų124.587%0.86669%0.691SS**SBendtrans53.791.2152.3-54.3-48.3000116.4H103H103-N105 PolarHBondContact O-N 2.93Å; H103-N105 VanDerWaalsContact O-N 3.1Å
106G39.6Very low56.3Low78 Ų78128.3 Ų128.380%0.80472%0.716SS**  trans-162.299.9170.800000113.3
107V40.1Very low53.6Low129 Ų129129.5 Ų129.578%0.78274%0.736SS**  trans-34.3137.5169.3174.20000115.4
108N47.5Very low50.8Low153 Ų153134.1 Ų134.182%0.81876%0.755SS**  trans27.887.4158.2-59.3-33.2000117.2
109D37.8Very low47.9Very low145 Ų145133.1 Ų133.178%0.77577%0.765SS**  trans-117.788.6156.5-140.1-11.2000109.2R111D109-R111 PolarHBondContact O-N 3.23Å
110V42.6Very low45.5Very low148 Ų148136.2 Ų136.290%0.89777%0.772SS**  trans-73.397.8160.91760000105.6
111R36.6Very low42.6Very low214 Ų214141 Ų14181%0.80879%0.794SS**  trans-127136.1167.8-166.1166.5169.1-154.6-7.2110.4D109D109-R111 PolarHBondContact O-N 3.23Å
112P43.7Very low40.2Very low103 Ų103137 Ų13767%0.66978%0.782SS**  trans-83.9147.8-148.731.4-32.6000112.9T114P112-T114 PolarHBondContact O-N 3.05Å; P112-T114 VanDerWaalsContact O-N 3.15Å; P112-T114 PolarHBondContact O-OG1 3.26Å
113A39.2Very low38.8Very low103 Ų103135.3 Ų135.385%0.85179%0.785SS**  trans-47.6116.717400000110.5
114T36.2Very low37.7Very low135 Ų135136.3 Ų136.383%0.82879%0.787SS**  trans-106.8126166.4-30.40000107.7P112P112-T114 PolarHBondContact O-N 3.05Å; P112-T114 VanDerWaalsContact O-N 3.15Å; P112-T114 PolarHBondContact O-OG1 3.26Å
115E34.3Very low36.9Very low180 Ų180139.6 Ų139.684%0.84180%0.795SS**  trans-69.1121.3-167.3-61.3157.315000111.9
116T34.7Very low36.3Very low138 Ų138136.4 Ų136.485%0.84778%0.782SS**  trans-156.962.9146.4-27.40000111
117S38Very low36.1Very low116 Ų116139 Ų13981%0.81178%0.784SS**  trans-96.8101.5160.754.60000108.3
118Q34.3Very low35.8Very low172 Ų172138.8 Ų138.880%0.80478%0.783SS**  trans-66.8140.4159.8-75.9-175.1-39.100108.8I120Q118-I120 PolarHBondContact O-N 2.93Å
119P34.6Very low35.1Very low111 Ų111135.6 Ų135.672%0.72177%0.773SS**  trans-73.5118.6-169.4-8.625.5000110.1D121P119-D121 PolarHBondContact O-N 2.99Å
120I39.6Very low35.5Very low162 Ų162134.7 Ų134.783%0.83178%0.775SS**  trans-78.9104157-59.5-171.6000105.5Q118 G122Q118-I120 PolarHBondContact O-N 2.93Å; I120-G122 PolarHBondContact O-N 3.36Å
121D30.5Very low35.4Very low164 Ų164133.3 Ų133.388%0.87777%0.767SS**  trans-63.168.6163.6-74.7-38.8000109.6P119P119-D121 PolarHBondContact O-N 2.99Å
122G28.5Very low35.9Very low40 Ų40128.5 Ų128.541%0.41275%0.749SS.*  trans-104.4134.2160.300000106.8I120 F124I120-G122 PolarHBondContact O-N 3.36Å; G122-F124 PolarHBondContact O-N 2.54Å
123P32.6Very low35.6Very low131 Ų131135.1 Ų135.185%0.85176%0.76SS**  trans-60.6109.6-168.824-32.1000109.8M125P123-M125 PolarHBondContact O-N 3.14Å
124F30.4Very low36.3Very low192 Ų192134.2 Ų134.284%0.84276%0.761SS**  trans-52.1111.1166.4-130-98.6000106.9G122 T126G122-F124 PolarHBondContact O-N 2.54Å; F124-T126 VanDerWaalsContact C-N 3.31Å; F124-T126 PolarHBondContact O-N 3.32Å
125M30.1Very low37.4Very low156 Ų156135.7 Ų135.777%0.76876%0.756SS**  trans-64.8100.3169.1-65.6-174.594.200106.4P123P123-M125 PolarHBondContact O-N 3.14Å
126T32.1Very low39.3Very low95 Ų95130.2 Ų130.258%0.58374%0.738SS**  trans-59.9144.3167.251.10000108.3F124 V128F124-T126 VanDerWaalsContact C-N 3.31Å; F124-T126 PolarHBondContact O-N 3.32Å; T126-V128 PolarHBondContact O-N 2.03Å
127P33.8Very low41.6Very low132 Ų132123.9 Ų123.986%0.85770%0.699SS**  trans-69.189.8170.427.8-30.3000107.4S129P127-S129 PolarHBondContact O-N 2.84Å
128V34.1Very low43.4Very low125 Ų125123.1 Ų123.176%0.75868%0.683SS**  trans-69.8101.6173.2178.10000107.6T126T126-V128 PolarHBondContact O-N 2.03Å
129S32.7Very low45.3Very low86 Ų86116.7 Ų116.760%0.60165%0.654SS**  trans-46.8142164.6-170.70000111.3P127 T131P127-S129 PolarHBondContact O-N 2.84Å; S129-T131 PolarHBondContact O-N 3.37Å
130P47.3Very low47.3Very low125 Ų125116.6 Ų116.681%0.81264%0.642SS**SBendtrans-77.990.1-168.832-32.7000110.6
131T39.7Very low48.6Very low119 Ų119112.6 Ų112.673%0.7362%0.618SS**  trans-123.599.1156.545.60000108.3S129 R133S129-T131 PolarHBondContact O-N 3.37Å; T131-R133 PolarHBondContact O-N 2.91Å; T131-R133 VanDerWaalsContact O-N 3.13Å
132R46.6Very low50Low114 Ų114112.1 Ų112.143%0.4361%0.605SS.*  trans-64108.8172.4-75-171.2-164.6-170.24.6108.4W170 D175R132-W170 PolarHBondContact NH1-O 3.5Å; R132-W170 PolarHBondContact NH2-O 2.8Å; R132-D175 IonicContact NH1-OD2 3.82Å; R132-D175 PolarHBondContact NH1-OD2 3.03Å
133R38Very low51.6Low241 Ų241112.4 Ų112.491%0.90960%0.595SS**  trans-123.4108155.4-106.4-174.9-99.9-168.5-4.7107.8T131T131-R133 PolarHBondContact O-N 2.91Å; T131-R133 VanDerWaalsContact O-N 3.13Å
134G54Low53.2Low85 Ų85106.2 Ų106.288%0.87656%0.555SS**SBendtrans86.818.5157.300000119.4
135K58.6Low55.4Low166 Ų16698.4 Ų98.472%0.72252%0.52SS*.  trans-90.2121.4169.7-71.7-174.3179.5175.20110.2C137K135-C137 PolarHBondContact O-N 3.35Å
136S74.1Confident56.8Low64 Ų6493.5 Ų93.545%0.44849%0.494SS..  trans-47.7127.7168.3175.70000109.9E138S136-E138 PolarHBondContact O-N 3.48Å; S136-E138 PolarHBondContact OG-OE2 3.38Å
137C82.9Confident58.4Low5 Ų591.5 Ų91.53%0.03448%0.476CS..  trans-81.287.8176.6-163.40000111.4K135 C171 D175K135-C137 PolarHBondContact O-N 3.35Å; C137-C171 HydrophobicContact CB-CB 3.7Å; C137-C171 WeakPolarHBondContact CB-SG 3.35Å; C137-C171 WeakPolarHBondContact SG-CA 3.29Å; C137-C171 WeakPolarHBondContact SG-CB 3.45Å; C137-C171 CovalentContact SG-SG 2Å; C137-C171 PolarHBondContact SG-SG 3.19Å; C137-D175 HydrophobicContact CB-CB 3.54Å
138E77.2Confident60.2Low100 Ų10087.6 Ų87.647%0.46745%0.446SS..  trans-133.5163.2-17765.7-167.6-160.700112.3S136S136-E138 PolarHBondContact O-N 3.48Å; S136-E138 PolarHBondContact OG-OE2 3.38Å
139N72.9Confident61.5Low37 Ų3787.8 Ų87.820%0.19843%0.433CS..BIsolated β-bridgetrans-85.1118166.3-67.1-37.8000108.1K141 C144 Y145 Y163 C164 K166 A167N139-K141 VanDerWaalsContact C-N 3.31Å; N139-C144 HydrophobicContact CB-CB 3.87Å; N139-Y145 WeakPolarHBondContact ND2-CE2 3.38Å; N139-Y163 CarbonylContact C-O 3.39Å; N139-Y163 WeakPolarHBondContact CA-O 3.42Å; N139-C164 VanDerWaalsContact OD1-C 3.25Å; N139-C164 VanDerWaalsContact OD1-CA 3.28Å; N139-C164 WeakPolarHBondContact OD1-CA 3.39Å; N139-C164 PolarHBondContact OD1-O 3.16Å; N139-K166 PolarHBondContact OD1-N 3.38Å; N139-A167 PolarHBondContact ND2-N 2.86Å; N139-A167 WeakPolarHBondContact OD1-CB 3.38Å; N139-A167 PolarHBondContact OD1-N 3.41Å
140K77.2Confident62.9Low110 Ų11087.6 Ų87.648%0.47843%0.425SS..SBendtrans-78.2-16.5174.6-63.1-177.7-174.1159.50113.2E162 Y163K140-E162 WeakPolarHBondContact CD-O 3.35Å; K140-E162 WeakPolarHBondContact CE-O 3.13Å; K140-E162 PolarHBondContact NZ-O 3.16Å; K140-Y163 HydrophobicContact CB-CD1 3.92Å; K140-Y163 HydrophobicContact CD-CD1 4.12Å; K140-Y163 PolarHBondContact N-O 3.36Å
141K67.1Low64.1Low77 Ų7783 Ų8334%0.33540%0.4SS..SBendtrans-122.2141.7177.4-64.8-167.5-175.9-70.70110.5N139 E143 C144 W147 F159 Y163N139-K141 VanDerWaalsContact C-N 3.31Å; K141-E143 VanDerWaalsContact C-N 3.29Å; K141-E143 PolarHBondContact O-N 3.15Å; K141-C144 WeakPolarHBondContact O-CB 3.41Å; K141-C144 PolarHBondContact O-N 3Å; K141-C144 PolarHBondContact O-SG 3.12Å; K141-W147 HydrophobicContact CB-CH2 4.12Å; K141-W147 HydrophobicContact CB-CZ3 3.77Å; K141-W147 HydrophobicContact CD-CH2 3.55Å; K141-W147 HydrophobicContact CD-CZ3 3.66Å; K141-W147 HydrophobicContact CG-CH2 4.48Å; K141-W147 HydrophobicContact CG-CZ3 4.32Å; K141-F159 HydrophobicContact CD-CZ 3.92Å; K141-Y163 HydrophobicContact CD-CD1 4.05Å; K141-Y163 HydrophobicContact CD-CG 4.18Å; K141-Y163 HydrophobicContact CG-CD1 3.89Å; K141-Y163 HydrophobicContact CG-CG 4.25Å
142W60.3Low66.1Low154 Ų15480 Ų8058%0.58338%0.378SS*.THydrogen-bonded Turntrans-73.7-24.6-172.666.7-88.4000112.1C144 W211W142-C144 VanDerWaalsContact C-N 3.27Å; W142-C144 PolarHBondContact O-N 3.26Å; W142-W211 HydrophobicContact CE3-CH2 4.5Å; W142-W211 AromaticContact CE3-CZ2 3.91Å; W142-W211 HydrophobicContact CE3-CZ2 3.91Å; W142-W211 HydrophobicContact CZ3-CZ2 4.37Å
143E62.5Low67.7Low47 Ų4775.3 Ų75.322%0.2236%0.362CS..THydrogen-bonded Turntrans-78.6-4.8178.6-53.590154.300113.5K141 Y145 F146 W147K141-E143 VanDerWaalsContact C-N 3.29Å; K141-E143 PolarHBondContact O-N 3.15Å; E143-Y145 VanDerWaalsContact C-N 3.26Å; E143-Y145 PolarHBondContact O-N 3.38Å; E143-Y145 VanDerWaalsContact O-N 3.09Å; E143-F146 CarbonylContact O-C 3.22Å; E143-F146 WeakPolarHBondContact O-CA 3.01Å; E143-F146 WeakPolarHBondContact O-CB 3.44Å; E143-F146 PolarHBondContact O-N 3.15Å; E143-W147 HydrophobicContact CB-CD2 3.81Å; E143-W147 HydrophobicContact CB-CE3 4.13Å; E143-W147 HydrophobicContact CB-CG 4.39Å; E143-W147 HydrophobicContact CB-CH2 3.93Å; E143-W147 HydrophobicContact CB-CZ2 3.62Å; E143-W147 HydrophobicContact CB-CZ3 4.16Å; E143-W147 HydrophobicContact CG-CH2 4.41Å; E143-W147 HydrophobicContact CG-CZ2 4.01Å; E143-W147 PolarHBondContact O-N 2.72Å
144C65.4Low69.9Low0 Ų069.9 Ų69.90%035%0.351CS..Hα-helixtrans-53.3-38.9-170.3-800000114.8N139 K141 W142 W147 K148 Y163 C164 A167N139-C144 HydrophobicContact CB-CB 3.87Å; K141-C144 WeakPolarHBondContact O-CB 3.41Å; K141-C144 PolarHBondContact O-N 3Å; K141-C144 PolarHBondContact O-SG 3.12Å; W142-C144 VanDerWaalsContact C-N 3.27Å; W142-C144 PolarHBondContact O-N 3.26Å; C144-W147 PolarHBondContact O-N 2.95Å; C144-K148 WeakPolarHBondContact O-CB 3.39Å; C144-K148 PolarHBondContact O-N 3.01Å; C144-Y163 PolarHBondContact SG-O 3.08Å; C144-C164 WeakPolarHBondContact CA-SG 3.25Å; C144-C164 HydrophobicContact CB-CB 3.47Å; C144-C164 VanDerWaalsContact CB-CB 3.47Å; C144-C164 WeakPolarHBondContact CB-SG 3.43Å; C144-C164 WeakPolarHBondContact SG-CA 3.12Å; C144-C164 WeakPolarHBondContact SG-CB 3Å; C144-C164 CovalentContact SG-SG 2.03Å; C144-C164 PolarHBondContact SG-SG 2.87Å; C144-A167 HydrophobicContact CB-CB 3.75Å
145Y76.3Confident71Confident29 Ų2971.2 Ų71.211%0.11434%0.342CS..Hα-helixtrans-73.8-34.9176.5-72.5-74.4000113.1N139 E143 W147 K148 W149 A167 F225 T229N139-Y145 WeakPolarHBondContact ND2-CE2 3.38Å; E143-Y145 VanDerWaalsContact C-N 3.26Å; E143-Y145 PolarHBondContact O-N 3.38Å; E143-Y145 VanDerWaalsContact O-N 3.09Å; Y145-W147 VanDerWaalsContact C-N 3.34Å; Y145-K148 WeakPolarHBondContact O-CB 3.4Å; Y145-K148 PolarHBondContact O-N 3.17Å; Y145-W149 WeakPolarHBondContact O-CB 3.37Å; Y145-W149 PolarHBondContact O-N 3.18Å; Y145-A167 HydrophobicContact CD1-CB 3.83Å; Y145-A167 HydrophobicContact CE1-CB 4.07Å; Y145-A167 HydrophobicContact CG-CB 4.1Å; Y145-F225 HydrophobicContact CD2-CE2 4.08Å; Y145-F225 HydrophobicContact CG-CD2 4.46Å; Y145-F225 AromaticContact CG-CE2 3.79Å; Y145-F225 HydrophobicContact CG-CE2 3.79Å; Y145-T229 HydrophobicContact CD2-CG2 3.86Å; Y145-T229 HydrophobicContact CE2-CG2 3.9Å; Y145-T229 HydrophobicContact CG-CG2 4.24Å
146F59Low72.2Confident52 Ų5266.6 Ų66.623%0.22833%0.325CS..Hα-helixtrans-64.6-42.5171.8175.2-104.7000110.6E143 W149 L150E143-F146 CarbonylContact O-C 3.22Å; E143-F146 WeakPolarHBondContact O-CA 3.01Å; E143-F146 WeakPolarHBondContact O-CB 3.44Å; E143-F146 PolarHBondContact O-N 3.15Å; F146-W149 HydrophobicContact CD2-CE3 4.29Å; F146-W149 HydrophobicContact CE2-CE3 4.06Å; F146-W149 HydrophobicContact CE2-CZ3 4.18Å; F146-W149 WeakPolarHBondContact O-CB 3.48Å; F146-W149 PolarHBondContact O-N 2.85Å; F146-W149 VanDerWaalsContact O-N 3.15Å; F146-L150 HydrophobicContact CD1-CD1 4Å; F146-L150 HydrophobicContact CE1-CD1 3.36Å; F146-L150 HydrophobicContact CE1-CG 4.12Å; F146-L150 HydrophobicContact CE2-CD1 4.48Å; F146-L150 HydrophobicContact CE2-CG 4.46Å; F146-L150 HydrophobicContact CZ-CD1 3.64Å; F146-L150 HydrophobicContact CZ-CD2 4.43Å; F146-L150 HydrophobicContact CZ-CG 4.06Å; F146-L150 PolarHBondContact O-N 3.23Å
147W66.1Low72.8Confident53 Ų5369.7 Ų69.720%0.20133%0.331CS..Hα-helixtrans-66.4-37.9174.6-66.7-28.1000112.7K141 E143 C144 Y145 W149 L150 G151 H152 F159 M160K141-W147 HydrophobicContact CB-CH2 4.12Å; K141-W147 HydrophobicContact CB-CZ3 3.77Å; K141-W147 HydrophobicContact CD-CH2 3.55Å; K141-W147 HydrophobicContact CD-CZ3 3.66Å; K141-W147 HydrophobicContact CG-CH2 4.48Å; K141-W147 HydrophobicContact CG-CZ3 4.32Å; E143-W147 HydrophobicContact CB-CD2 3.81Å; E143-W147 HydrophobicContact CB-CE3 4.13Å; E143-W147 HydrophobicContact CB-CG 4.39Å; E143-W147 HydrophobicContact CB-CH2 3.93Å; E143-W147 HydrophobicContact CB-CZ2 3.62Å; E143-W147 HydrophobicContact CB-CZ3 4.16Å; E143-W147 HydrophobicContact CG-CH2 4.41Å; E143-W147 HydrophobicContact CG-CZ2 4.01Å; E143-W147 PolarHBondContact O-N 2.72Å; C144-W147 PolarHBondContact O-N 2.95Å; Y145-W147 VanDerWaalsContact C-N 3.34Å; W147-W149 VanDerWaalsContact C-N 3.31Å; W147-W149 PolarHBondContact O-N 3.29Å; W147-L150 CarbonylContact O-C 3.57Å; W147-L150 PolarHBondContact O-N 2.84Å; W147-G151 PolarHBondContact O-N 2.97Å; W147-H152 HydrophobicContact CB-CB 4.01Å; W147-H152 VanDerWaalsContact O-CB 3.29Å; W147-H152 WeakPolarHBondContact O-CB 3.43Å; W147-H152 PolarHBondContact O-CD2 3.12Å; W147-H152 PolarHBondContact O-N 3.35Å; W147-F159 AromaticContact CE3-CE1 3.75Å; W147-F159 HydrophobicContact CE3-CE1 3.75Å; W147-F159 AromaticContact CH2-CE1 3.89Å; W147-F159 HydrophobicContact CH2-CE1 3.89Å; W147-F159 AromaticContact CH2-CZ 3.87Å; W147-F159 HydrophobicContact CH2-CZ 3.87Å; W147-F159 AromaticContact CZ3-CE1 3.4Å; W147-F159 HydrophobicContact CZ3-CE1 3.4Å; W147-F159 AromaticContact CZ3-CZ 3.78Å; W147-F159 HydrophobicContact CZ3-CZ 3.78Å; W147-M160 HydrophobicContact CB-CE 3.74Å; W147-M160 HydrophobicContact CB-SD 3.8Å; W147-M160 HydrophobicContact CE3-SD 4.11Å
148K72.2Confident72.9Confident50 Ų5075.1 Ų75.122%0.21736%0.363CS..Hα-helixtrans-56.1-46.9168.3162.2167.8171.2-169.20111.3C144 Y145 L150 G151 A167C144-K148 WeakPolarHBondContact O-CB 3.39Å; C144-K148 PolarHBondContact O-N 3.01Å; Y145-K148 WeakPolarHBondContact O-CB 3.4Å; Y145-K148 PolarHBondContact O-N 3.17Å; K148-L150 VanDerWaalsContact C-N 3.31Å; K148-L150 PolarHBondContact O-N 2.86Å; K148-G151 WeakPolarHBondContact O-CA 3.46Å; K148-G151 PolarHBondContact O-N 3.06Å; K148-A167 HydrophobicContact CB-CB 4.37Å; K148-A167 HydrophobicContact CD-CB 4.48Å; K148-A167 WeakPolarHBondContact CD-O 3.43Å; K148-A167 WeakPolarHBondContact CE-O 3.46Å; K148-A167 PolarHBondContact NZ-O 2.9Å
149W60.6Low73.4Confident129 Ų12973.3 Ų73.349%0.48935%0.354SS..Hα-helixtrans-61.3-39.6178.9177.584.1000112.2Y145 F146 W147 G151Y145-W149 WeakPolarHBondContact O-CB 3.37Å; Y145-W149 PolarHBondContact O-N 3.18Å; F146-W149 HydrophobicContact CD2-CE3 4.29Å; F146-W149 HydrophobicContact CE2-CE3 4.06Å; F146-W149 HydrophobicContact CE2-CZ3 4.18Å; F146-W149 WeakPolarHBondContact O-CB 3.48Å; F146-W149 PolarHBondContact O-N 2.85Å; F146-W149 VanDerWaalsContact O-N 3.15Å; W147-W149 VanDerWaalsContact C-N 3.31Å; W147-W149 PolarHBondContact O-N 3.29Å; W149-G151 PolarHBondContact O-N 3.47Å
150L63.1Low74Confident83 Ų8371.6 Ų71.644%0.43535%0.345SS..THydrogen-bonded Turntrans-70.2-1.6171-71.4179.3000114.1F146 W147 K148F146-L150 HydrophobicContact CD1-CD1 4Å; F146-L150 HydrophobicContact CE1-CD1 3.36Å; F146-L150 HydrophobicContact CE1-CG 4.12Å; F146-L150 HydrophobicContact CE2-CD1 4.48Å; F146-L150 HydrophobicContact CE2-CG 4.46Å; F146-L150 HydrophobicContact CZ-CD1 3.64Å; F146-L150 HydrophobicContact CZ-CD2 4.43Å; F146-L150 HydrophobicContact CZ-CG 4.06Å; F146-L150 PolarHBondContact O-N 3.23Å; W147-L150 CarbonylContact O-C 3.57Å; W147-L150 PolarHBondContact O-N 2.84Å; K148-L150 VanDerWaalsContact C-N 3.31Å; K148-L150 PolarHBondContact O-N 2.86Å
151G72.3Confident74.4Confident27 Ų2771.2 Ų71.228%0.27834%0.343SS..THydrogen-bonded Turntrans8611.1177.400000115.2W147 K148 W149 C153 N154 T155W147-G151 PolarHBondContact O-N 2.97Å; K148-G151 WeakPolarHBondContact O-CA 3.46Å; K148-G151 PolarHBondContact O-N 3.06Å; W149-G151 PolarHBondContact O-N 3.47Å; G151-C153 PolarHBondContact O-N 3.17Å; G151-N154 PolarHBondContact O-N 3.46Å; G151-N154 VanDerWaalsContact O-N 3.09Å; G151-T155 PolarHBondContact O-N 3.15Å; G151-T155 PolarHBondContact O-OG1 3.05Å
152H82Confident75.2Confident58 Ų5871 Ų7127%0.26934%0.343SS..Hα-helixtrans-64.9-21.5-176-72.1-71.7000114.5W147 N154 T155 N156 M160W147-H152 HydrophobicContact CB-CB 4.01Å; W147-H152 VanDerWaalsContact O-CB 3.29Å; W147-H152 WeakPolarHBondContact O-CB 3.43Å; W147-H152 PolarHBondContact O-CD2 3.12Å; W147-H152 PolarHBondContact O-N 3.35Å; H152-N154 PolarHBondContact O-N 3.05Å; H152-N154 VanDerWaalsContact O-N 3.13Å; H152-T155 WeakPolarHBondContact CA-OG1 3.36Å; H152-T155 PolarHBondContact ND1-OG1 2.68Å; H152-T155 PolarHBondContact O-N 3.35Å; H152-N156 HydrophobicContact CB-CB 4.33Å; H152-N156 CarbonylContact O-C 2.99Å; H152-N156 WeakPolarHBondContact O-CA 3.47Å; H152-N156 PolarHBondContact O-N 2.88Å; H152-M160 VanDerWaalsContact C-CG 3.5Å; H152-M160 HydrophobicContact CB-CE 4.18Å; H152-M160 HydrophobicContact CB-CG 3.87Å; H152-M160 HydrophobicContact CB-SD 3.74Å; H152-M160 VanDerWaalsContact O-CG 3.23Å; H152-M160 WeakPolarHBondContact O-CG 3.37Å
153C80.6Confident76.3Confident14 Ų1466.7 Ų66.710%0.09533%0.328CS..Hα-helixtrans-55.8-31.6173.3-61.70000112.1G151 K157 C168 W170G151-C153 PolarHBondContact O-N 3.17Å; C153-K157 WeakPolarHBondContact O-CG 3.47Å; C153-C168 VanDerWaalsContact CA-SG 3.5Å; C153-C168 HydrophobicContact CB-CB 3.8Å; C153-C168 WeakPolarHBondContact CB-SG 3.41Å; C153-C168 WeakPolarHBondContact SG-CA 3.41Å; C153-C168 WeakPolarHBondContact SG-CB 3.41Å; C153-C168 CovalentContact SG-SG 2.04Å; C153-C168 PolarHBondContact SG-SG 3.01Å; C153-W170 WeakPolarHBondContact O-CH2 3.4Å
154N84Confident77.2Confident128 Ų12864.5 Ų64.568%0.68432%0.317SS*.Hα-helixtrans-95.7-37.9178.6-67.6-36.5000112.8G151 H152 K157G151-N154 PolarHBondContact O-N 3.46Å; G151-N154 VanDerWaalsContact O-N 3.09Å; H152-N154 PolarHBondContact O-N 3.05Å; H152-N154 VanDerWaalsContact O-N 3.13Å; N154-K157 WeakPolarHBondContact O-CE 3.27Å; N154-K157 WeakPolarHBondContact O-CG 3.17Å
155T76.1Confident78.2Confident112 Ų11265.5 Ų65.569%0.68732%0.323SS*.Hα-helixtrans-86.6-25-174.860.40000113.8G151 H152G151-T155 PolarHBondContact O-N 3.15Å; G151-T155 PolarHBondContact O-OG1 3.05Å; H152-T155 WeakPolarHBondContact CA-OG1 3.36Å; H152-T155 PolarHBondContact ND1-OG1 2.68Å; H152-T155 PolarHBondContact O-N 3.35Å
156N84.7Confident78.4Confident70 Ų7068.3 Ų68.337%0.37434%0.336SS..SBendtrans-13053.9-178.8-159.8-5.5000110.9H152 V158 F159 M160H152-N156 HydrophobicContact CB-CB 4.33Å; H152-N156 CarbonylContact O-C 2.99Å; H152-N156 WeakPolarHBondContact O-CA 3.47Å; H152-N156 PolarHBondContact O-N 2.88Å; N156-V158 PolarHBondContact O-N 3.32Å; N156-F159 PolarHBondContact O-N 3.33Å; N156-F159 VanDerWaalsContact OD1-CB 3.25Å; N156-F159 WeakPolarHBondContact OD1-CB 3.39Å; N156-M160 HydrophobicContact CB-CG 4.45Å; N156-M160 WeakPolarHBondContact O-CB 3.2Å; N156-M160 VanDerWaalsContact O-CG 3.26Å; N156-M160 WeakPolarHBondContact O-CG 3.42Å; N156-M160 PolarHBondContact O-N 3.41Å
157K87Confident79.3Confident129 Ų12965.9 Ų65.956%0.56133%0.325SS*.Hα-helixtrans-52.3-48.2-170.5-69.6179.9-179.3-1790113.3C153 N154 M160 F161 W170C153-K157 WeakPolarHBondContact O-CG 3.47Å; N154-K157 WeakPolarHBondContact O-CE 3.27Å; N154-K157 WeakPolarHBondContact O-CG 3.17Å; K157-M160 PolarHBondContact O-N 2.92Å; K157-F161 WeakPolarHBondContact O-CB 3.43Å; K157-F161 PolarHBondContact O-N 2.84Å; K157-W170 WeakPolarHBondContact O-CH2 3.46Å
158V84.2Confident80.1Confident118 Ų11864 Ų6472%0.71532%0.32SS*.Hα-helixtrans-63.2-52.5-175.5179.90000110.9N156 M160 F161 E162N156-V158 PolarHBondContact O-N 3.32Å; V158-M160 PolarHBondContact O-N 3.5Å; V158-F161 PolarHBondContact O-N 3.17Å; V158-F161 VanDerWaalsContact O-N 3.16Å; V158-E162 PolarHBondContact O-N 3.42Å
159F87.7Confident80.7Confident63 Ų6367.4 Ų67.428%0.27634%0.34SS..Hα-helixtrans-61.7-46.9178.7178.2-91000111.5K141 W147 N156 F161 E162 Y163K141-F159 HydrophobicContact CD-CZ 3.92Å; W147-F159 AromaticContact CE3-CE1 3.75Å; W147-F159 HydrophobicContact CE3-CE1 3.75Å; W147-F159 AromaticContact CH2-CE1 3.89Å; W147-F159 HydrophobicContact CH2-CE1 3.89Å; W147-F159 AromaticContact CH2-CZ 3.87Å; W147-F159 HydrophobicContact CH2-CZ 3.87Å; W147-F159 AromaticContact CZ3-CE1 3.4Å; W147-F159 HydrophobicContact CZ3-CE1 3.4Å; W147-F159 AromaticContact CZ3-CZ 3.78Å; W147-F159 HydrophobicContact CZ3-CZ 3.78Å; N156-F159 PolarHBondContact O-N 3.33Å; N156-F159 VanDerWaalsContact OD1-CB 3.25Å; N156-F159 WeakPolarHBondContact OD1-CB 3.39Å; F159-F161 PolarHBondContact O-N 3.26Å; F159-E162 PolarHBondContact O-N 3Å; F159-Y163 AromaticContact CD2-CD2 3.77Å; F159-Y163 HydrophobicContact CD2-CD2 3.77Å; F159-Y163 AromaticContact CD2-CE2 3.97Å; F159-Y163 HydrophobicContact CD2-CE2 3.97Å; F159-Y163 HydrophobicContact CE1-CD2 4.48Å; F159-Y163 AromaticContact CE2-CD2 3.72Å; F159-Y163 HydrophobicContact CE2-CD2 3.72Å; F159-Y163 AromaticContact CE2-CE2 3.93Å; F159-Y163 HydrophobicContact CE2-CE2 3.93Å; F159-Y163 HydrophobicContact CG-CD2 4.19Å; F159-Y163 HydrophobicContact CZ-CD2 4.11Å; F159-Y163 VanDerWaalsContact O-CD2 3.32Å; F159-Y163 WeakPolarHBondContact O-CD2 3.49Å; F159-Y163 PolarHBondContact O-N 2.92Å
160M84.8Confident82Confident1 Ų164.6 Ų64.61%0.00533%0.329CS..Hα-helixtrans-63.9-33.5178.6-66.3-62.7-73.500111.1W147 H152 N156 K157 V158 E162 C164 C168 W170W147-M160 HydrophobicContact CB-CE 3.74Å; W147-M160 HydrophobicContact CB-SD 3.8Å; W147-M160 HydrophobicContact CE3-SD 4.11Å; H152-M160 VanDerWaalsContact C-CG 3.5Å; H152-M160 HydrophobicContact CB-CE 4.18Å; H152-M160 HydrophobicContact CB-CG 3.87Å; H152-M160 HydrophobicContact CB-SD 3.74Å; H152-M160 VanDerWaalsContact O-CG 3.23Å; H152-M160 WeakPolarHBondContact O-CG 3.37Å; N156-M160 HydrophobicContact CB-CG 4.45Å; N156-M160 WeakPolarHBondContact O-CB 3.2Å; N156-M160 VanDerWaalsContact O-CG 3.26Å; N156-M160 WeakPolarHBondContact O-CG 3.42Å; N156-M160 PolarHBondContact O-N 3.41Å; K157-M160 PolarHBondContact O-N 2.92Å; V158-M160 PolarHBondContact O-N 3.5Å; M160-E162 VanDerWaalsContact C-N 3.26Å; M160-E162 PolarHBondContact O-N 2.72Å; M160-C164 HydrophobicContact CB-CB 4.32Å; M160-C164 HydrophobicContact CE-CB 3.58Å; M160-C164 CarbonylContact O-C 3.58Å; M160-C164 WeakPolarHBondContact O-CA 3.4Å; M160-C164 VanDerWaalsContact O-CB 3.29Å; M160-C164 WeakPolarHBondContact O-CB 3.39Å; M160-C164 PolarHBondContact O-N 3.42Å; M160-C164 HydrophobicContact SD-CB 3.98Å; M160-C168 WeakPolarHBondContact CE-SG 3.47Å; M160-W170 HydrophobicContact CB-CH2 3.95Å; M160-W170 HydrophobicContact CB-CZ3 3.66Å
161F86.3Confident82.9Confident101 Ų10162.5 Ų62.544%0.44332%0.322SS..Hα-helixtrans-71.4-30.6-178.6-175.9-90.3000110.3K157 V158 F159 L165 W170K157-F161 WeakPolarHBondContact O-CB 3.43Å; K157-F161 PolarHBondContact O-N 2.84Å; V158-F161 PolarHBondContact O-N 3.17Å; V158-F161 VanDerWaalsContact O-N 3.16Å; F159-F161 PolarHBondContact O-N 3.26Å; F161-L165 HydrophobicContact CD1-CD2 4.42Å; F161-L165 HydrophobicContact CD2-CD2 3.87Å; F161-L165 HydrophobicContact CE1-CD2 4.48Å; F161-L165 HydrophobicContact CE2-CD2 3.93Å; F161-L165 HydrophobicContact CG-CD2 4.13Å; F161-L165 HydrophobicContact CZ-CD2 4.24Å; F161-L165 WeakPolarHBondContact O-CD2 3.48Å; F161-L165 WeakPolarHBondContact O-CG 3.38Å; F161-W170 VanDerWaalsContact CA-CE3 3.46Å; F161-W170 HydrophobicContact CB-CE3 3.82Å; F161-W170 HydrophobicContact CB-CH2 4.17Å; F161-W170 HydrophobicContact CB-CZ3 3.57Å; F161-W170 HydrophobicContact CD2-CB 4.46Å; F161-W170 AromaticContact CD2-CD2 3.83Å; F161-W170 HydrophobicContact CD2-CD2 3.83Å; F161-W170 AromaticContact CD2-CE3 3.64Å; F161-W170 HydrophobicContact CD2-CE3 3.64Å; F161-W170 HydrophobicContact CD2-CG 4.27Å; F161-W170 HydrophobicContact CD2-CZ3 4.19Å; F161-W170 HydrophobicContact CE2-CB 4.5Å; F161-W170 HydrophobicContact CG-CE3 4.16Å; F161-W170 HydrophobicContact CG-CZ3 4.38Å
162E84.1Confident83.2Confident72 Ų7266.2 Ų66.234%0.33634%0.335SS..Hα-helixtrans-79.7-35.1178.8-174.5165.9-172.400113.7K140 V158 F159 M160K140-E162 WeakPolarHBondContact CD-O 3.35Å; K140-E162 WeakPolarHBondContact CE-O 3.13Å; K140-E162 PolarHBondContact NZ-O 3.16Å; V158-E162 PolarHBondContact O-N 3.42Å; F159-E162 PolarHBondContact O-N 3Å; M160-E162 VanDerWaalsContact C-N 3.26Å; M160-E162 PolarHBondContact O-N 2.72Å
163Y83.2Confident81.9Confident65 Ų6573.4 Ų73.426%0.25537%0.369SS..Hα-helixtrans-113.6-20.4-170.9-66.8-79.9000114.6N139 K140 K141 C144 F159N139-Y163 CarbonylContact C-O 3.39Å; N139-Y163 WeakPolarHBondContact CA-O 3.42Å; K140-Y163 HydrophobicContact CB-CD1 3.92Å; K140-Y163 HydrophobicContact CD-CD1 4.12Å; K140-Y163 PolarHBondContact N-O 3.36Å; K141-Y163 HydrophobicContact CD-CD1 4.05Å; K141-Y163 HydrophobicContact CD-CG 4.18Å; K141-Y163 HydrophobicContact CG-CD1 3.89Å; K141-Y163 HydrophobicContact CG-CG 4.25Å; C144-Y163 PolarHBondContact SG-O 3.08Å; F159-Y163 AromaticContact CD2-CD2 3.77Å; F159-Y163 HydrophobicContact CD2-CD2 3.77Å; F159-Y163 AromaticContact CD2-CE2 3.97Å; F159-Y163 HydrophobicContact CD2-CE2 3.97Å; F159-Y163 HydrophobicContact CE1-CD2 4.48Å; F159-Y163 AromaticContact CE2-CD2 3.72Å; F159-Y163 HydrophobicContact CE2-CD2 3.72Å; F159-Y163 AromaticContact CE2-CE2 3.93Å; F159-Y163 HydrophobicContact CE2-CE2 3.93Å; F159-Y163 HydrophobicContact CG-CD2 4.19Å; F159-Y163 HydrophobicContact CZ-CD2 4.11Å; F159-Y163 VanDerWaalsContact O-CD2 3.32Å; F159-Y163 WeakPolarHBondContact O-CD2 3.49Å; F159-Y163 PolarHBondContact O-N 2.92Å
164C81.5Confident80.7Confident0 Ų075.3 Ų75.30%039%0.391CS..BIsolated β-bridgetrans-134.434.9-164-58.30000113.7N139 C144 M160 K166 A167 C168N139-C164 VanDerWaalsContact OD1-C 3.25Å; N139-C164 VanDerWaalsContact OD1-CA 3.28Å; N139-C164 WeakPolarHBondContact OD1-CA 3.39Å; N139-C164 PolarHBondContact OD1-O 3.16Å; C144-C164 WeakPolarHBondContact CA-SG 3.25Å; C144-C164 HydrophobicContact CB-CB 3.47Å; C144-C164 VanDerWaalsContact CB-CB 3.47Å; C144-C164 WeakPolarHBondContact CB-SG 3.43Å; C144-C164 WeakPolarHBondContact SG-CA 3.12Å; C144-C164 WeakPolarHBondContact SG-CB 3Å; C144-C164 CovalentContact SG-SG 2.03Å; C144-C164 PolarHBondContact SG-SG 2.87Å; M160-C164 HydrophobicContact CB-CB 4.32Å; M160-C164 HydrophobicContact CE-CB 3.58Å; M160-C164 CarbonylContact O-C 3.58Å; M160-C164 WeakPolarHBondContact O-CA 3.4Å; M160-C164 VanDerWaalsContact O-CB 3.29Å; M160-C164 WeakPolarHBondContact O-CB 3.39Å; M160-C164 PolarHBondContact O-N 3.42Å; M160-C164 HydrophobicContact SD-CB 3.98Å; C164-K166 VanDerWaalsContact C-N 3.33Å; C164-K166 PolarHBondContact O-N 3.2Å; C164-A167 HydrophobicContact CB-CB 4.33Å; C164-A167 PolarHBondContact O-N 3.33Å; C164-C168 PolarHBondContact O-N 3.48Å
165L86Confident79.3Confident22 Ų2271.3 Ų71.312%0.11537%0.369CS..THydrogen-bonded Turntrans-53-48-177.8-71.4166.8000112.4F161 N169 W170F161-L165 HydrophobicContact CD1-CD2 4.42Å; F161-L165 HydrophobicContact CD2-CD2 3.87Å; F161-L165 HydrophobicContact CE1-CD2 4.48Å; F161-L165 HydrophobicContact CE2-CD2 3.93Å; F161-L165 HydrophobicContact CG-CD2 4.13Å; F161-L165 HydrophobicContact CZ-CD2 4.24Å; F161-L165 WeakPolarHBondContact O-CD2 3.48Å; F161-L165 WeakPolarHBondContact O-CG 3.38Å; L165-N169 PolarHBondContact O-N 3.3Å; L165-W170 HydrophobicContact CD2-CB 3.88Å; L165-W170 HydrophobicContact CD2-CE3 4.37Å; L165-W170 PolarHBondContact O-N 3.19Å
166K81.8Confident78.1Confident88 Ų8871.6 Ų71.638%0.38337%0.367SS..THydrogen-bonded Turntrans-69.7-41.2-178-169.9168.4-172.5160.40112.1N139 C164 N169N139-K166 PolarHBondContact OD1-N 3.38Å; C164-K166 VanDerWaalsContact C-N 3.33Å; C164-K166 PolarHBondContact O-N 3.2Å; K166-N169 PolarHBondContact O-N 3.36Å
167A77.1Confident76Confident0 Ų071.3 Ų71.30%038%0.38CS..THydrogen-bonded Turntrans-60.8-51.9175.800000110.3N139 C144 Y145 K148 C164 N169N139-A167 PolarHBondContact ND2-N 2.86Å; N139-A167 WeakPolarHBondContact OD1-CB 3.38Å; N139-A167 PolarHBondContact OD1-N 3.41Å; C144-A167 HydrophobicContact CB-CB 3.75Å; Y145-A167 HydrophobicContact CD1-CB 3.83Å; Y145-A167 HydrophobicContact CE1-CB 4.07Å; Y145-A167 HydrophobicContact CG-CB 4.1Å; K148-A167 HydrophobicContact CB-CB 4.37Å; K148-A167 HydrophobicContact CD-CB 4.48Å; K148-A167 WeakPolarHBondContact CD-O 3.43Å; K148-A167 WeakPolarHBondContact CE-O 3.46Å; K148-A167 PolarHBondContact NZ-O 2.9Å; C164-A167 HydrophobicContact CB-CB 4.33Å; C164-A167 PolarHBondContact O-N 3.33Å; A167-N169 PolarHBondContact O-N 3.09Å; A167-N169 VanDerWaalsContact O-N 3.12Å; A167-N169 PolarHBondContact O-OD1 3.13Å
168C83.9Confident73.5Confident14 Ų1472.1 Ų72.110%0.09539%0.389CS..THydrogen-bonded Turntrans-74.86.4-178.1-65.40000115.2C153 M160 C164 W170C153-C168 VanDerWaalsContact CA-SG 3.5Å; C153-C168 HydrophobicContact CB-CB 3.8Å; C153-C168 WeakPolarHBondContact CB-SG 3.41Å; C153-C168 WeakPolarHBondContact SG-CA 3.41Å; C153-C168 WeakPolarHBondContact SG-CB 3.41Å; C153-C168 CovalentContact SG-SG 2.04Å; C153-C168 PolarHBondContact SG-SG 3.01Å; M160-C168 WeakPolarHBondContact CE-SG 3.47Å; C164-C168 PolarHBondContact O-N 3.48Å; C168-W170 VanDerWaalsContact C-N 3.27Å; C168-W170 HydrophobicContact CB-CD2 3.73Å; C168-W170 HydrophobicContact CB-CE3 3.55Å; C168-W170 HydrophobicContact CB-CG 4.31Å; C168-W170 HydrophobicContact CB-CH2 4.17Å; C168-W170 HydrophobicContact CB-CZ2 4.33Å; C168-W170 HydrophobicContact CB-CZ3 3.7Å; C168-W170 PolarHBondContact O-N 3.18Å
169N84.3Confident70.9Confident121 Ų12173 Ų7365%0.64739%0.39SS*.THydrogen-bonded Turntrans56.339-177.8-56.5-23.4000112.9L165 K166 A167L165-N169 PolarHBondContact O-N 3.3Å; K166-N169 PolarHBondContact O-N 3.36Å; A167-N169 PolarHBondContact O-N 3.09Å; A167-N169 VanDerWaalsContact O-N 3.12Å; A167-N169 PolarHBondContact O-OD1 3.13Å
170W86.4Confident68.1Low70 Ų7077.3 Ų77.327%0.26541%0.414SS..  trans-95.98.5174.4-69.4-30.5000113.4R132 C153 K157 M160 F161 L165 C168R132-W170 PolarHBondContact NH1-O 3.5Å; R132-W170 PolarHBondContact NH2-O 2.8Å; C153-W170 WeakPolarHBondContact O-CH2 3.4Å; K157-W170 WeakPolarHBondContact O-CH2 3.46Å; M160-W170 HydrophobicContact CB-CH2 3.95Å; M160-W170 HydrophobicContact CB-CZ3 3.66Å; F161-W170 VanDerWaalsContact CA-CE3 3.46Å; F161-W170 HydrophobicContact CB-CE3 3.82Å; F161-W170 HydrophobicContact CB-CH2 4.17Å; F161-W170 HydrophobicContact CB-CZ3 3.57Å; F161-W170 HydrophobicContact CD2-CB 4.46Å; F161-W170 AromaticContact CD2-CD2 3.83Å; F161-W170 HydrophobicContact CD2-CD2 3.83Å; F161-W170 AromaticContact CD2-CE3 3.64Å; F161-W170 HydrophobicContact CD2-CE3 3.64Å; F161-W170 HydrophobicContact CD2-CG 4.27Å; F161-W170 HydrophobicContact CD2-CZ3 4.19Å; F161-W170 HydrophobicContact CE2-CB 4.5Å; F161-W170 HydrophobicContact CG-CE3 4.16Å; F161-W170 HydrophobicContact CG-CZ3 4.38Å; L165-W170 HydrophobicContact CD2-CB 3.88Å; L165-W170 HydrophobicContact CD2-CE3 4.37Å; L165-W170 PolarHBondContact O-N 3.19Å; C168-W170 VanDerWaalsContact C-N 3.27Å; C168-W170 HydrophobicContact CB-CD2 3.73Å; C168-W170 HydrophobicContact CB-CE3 3.55Å; C168-W170 HydrophobicContact CB-CG 4.31Å; C168-W170 HydrophobicContact CB-CH2 4.17Å; C168-W170 HydrophobicContact CB-CZ2 4.33Å; C168-W170 HydrophobicContact CB-CZ3 3.7Å; C168-W170 PolarHBondContact O-N 3.18Å
171C83.8Confident65.5Low40 Ų4081.6 Ų81.627%0.2744%0.444SS..  trans-69.8138.7167.9-53.50000110.1C137C137-C171 HydrophobicContact CB-CB 3.7Å; C137-C171 WeakPolarHBondContact CB-SG 3.35Å; C137-C171 WeakPolarHBondContact SG-CA 3.29Å; C137-C171 WeakPolarHBondContact SG-CB 3.45Å; C137-C171 CovalentContact SG-SG 2Å; C137-C171 PolarHBondContact SG-SG 3.19Å
172N77.9Confident63Low104 Ų10482.8 Ų82.856%0.55647%0.465SS*.  trans-86.3149.3163.7-69.7-20.1000108.7G174 D175N172-G174 PolarHBondContact O-N 3.06Å; N172-D175 PolarHBondContact N-OD2 3.32Å; N172-D175 PolarHBondContact O-N 2.83Å; N172-D175 VanDerWaalsContact O-N 3.1Å
173E54.7Low60.4Low209 Ų20983.6 Ų83.698%0.97749%0.493SS*.THydrogen-bonded Turntrans-58.7112.6173.9-64.5-172.6165.400109
174G56.1Low58.1Low54 Ų5484 Ų8456%0.55752%0.517SS*.THydrogen-bonded Turntrans118.5-7.8-175.200000115.6N172 D176N172-G174 PolarHBondContact O-N 3.06Å; G174-D176 PolarHBondContact O-N 3.42Å
175D54Low55.9Low45 Ų4589.8 Ų89.824%0.24156%0.557CS.*  trans-81.3-0.3174.2-72.8-29.9000113.4R132 C137 N172 G177R132-D175 IonicContact NH1-OD2 3.82Å; R132-D175 PolarHBondContact NH1-OD2 3.03Å; C137-D175 HydrophobicContact CB-CB 3.54Å; N172-D175 PolarHBondContact N-OD2 3.32Å; N172-D175 PolarHBondContact O-N 2.83Å; N172-D175 VanDerWaalsContact O-N 3.1Å; D175-G177 VanDerWaalsContact C-N 3.32Å; D175-G177 PolarHBondContact O-N 3.23Å
176D49.9Very low53.4Low117 Ų11796.1 Ų96.163%0.62659%0.591SS**SBendtrans-77.682.4171.1-68.7-41.7000108.7G174G174-D176 PolarHBondContact O-N 3.42Å
177G41.9Very low51.4Low64 Ų6498.1 Ų98.166%0.6661%0.611SS**  trans3490.316400000116.7D175 D179D175-G177 VanDerWaalsContact C-N 3.32Å; D175-G177 PolarHBondContact O-N 3.23Å; G177-D179 PolarHBondContact O-N 3.41Å
178I33.7Very low49.2Very low147 Ų147104.9 Ų104.975%0.75465%0.651SS**  trans-61.8109.1166-64.5171.5000108.4I180I178-I180 PolarHBondContact O-N 3.26Å
179D30.3Very low46.7Very low136 Ų136113.3 Ų113.373%0.72769%0.687SS**  trans-66117160.8-171.35.5000107.9G177 S181G177-D179 PolarHBondContact O-N 3.41Å; D179-S181 PolarHBondContact O-N 2.76Å
180I28Very low44.1Very low153 Ų153112.8 Ų112.879%0.78569%0.69SS**SBendtrans-74.782.5176.4-57.5178.6000106.9I178I178-I180 PolarHBondContact O-N 3.26Å
181S30.8Very low41.4Very low92 Ų92117.6 Ų117.664%0.64372%0.72SS**  trans-158.6115.9159.1-83.20000109.2D179D179-S181 PolarHBondContact O-N 2.76Å
182S33.7Very low38.9Very low126 Ų126121.4 Ų121.488%0.88174%0.742SS**  trans100.899.7174-43.20000114.8
183G29.3Very low36.6Very low89 Ų89123.1 Ų123.192%0.91876%0.756SS**  trans-62139.3163.700000111.4
184G34.3Very low35.5Very low74 Ų74118.5 Ų118.576%0.76374%0.743SS**  trans-162.8115.9175.200000109.7
185S37.1Very low34.2Very low121 Ų121123.1 Ų123.185%0.84675%0.753SS**  trans-68.9148.3-173.4-160.60000113.1V187S185-V187 PolarHBondContact O-N 3.43Å
186N32.4Very low33.3Very low154 Ų154126.3 Ų126.382%0.82478%0.776SS**  trans-61.5122.9179.4-68.7-73.3000112.6
187V39.2Very low32.7Very low130 Ų130130.1 Ų130.179%0.78879%0.787SS**  trans-135.1111.1152.9-179.20000108S185 K189S185-V187 PolarHBondContact O-N 3.43Å; V187-K189 PolarHBondContact O-N 2.9Å; V187-K189 VanDerWaalsContact O-N 3.15Å
188V32Very low32.8Very low142 Ų142134.9 Ų134.986%0.86180%0.796SS**  trans-64.9107.8173177.80000107.8
189K30Very low33.7Very low192 Ų192136.9 Ų136.984%0.83580%0.799SS**  trans-95.6139173.6-130.3177.5-176.4179.60109.9V187V187-K189 PolarHBondContact O-N 2.9Å; V187-K189 VanDerWaalsContact O-N 3.15Å
190P30.9Very low35.2Very low109 Ų109140.6 Ų140.671%0.70880%0.803SS**  trans-67.9147.5-168.9-17.531.2000113.3T192P190-T192 PolarHBondContact O-N 3.14Å
191L30.3Very low37.9Very low172 Ų172135.3 Ų135.390%0.90178%0.779SS**  trans-47.7102.2177.9-135.178.7000111
192T29.8Very low40.5Very low119 Ų119136.3 Ų136.373%0.7377%0.773SS**  trans-95.7115162.67.60000106.5P190 T194P190-T192 PolarHBondContact O-N 3.14Å; T192-T194 PolarHBondContact O-N 2.83Å
193T30.4Very low43Very low140 Ų140132 Ų13286%0.85974%0.741SS**  trans-61.276.5175.1-470000109.7
194T31Very low45.4Very low113 Ų113130.1 Ų130.169%0.69372%0.716SS**  trans-83.3119.8162.342.10000106T192 P196T192-T194 PolarHBondContact O-N 2.83Å; T194-P196 VanDerWaalsContact O-N 3.13Å
195I30.4Very low47.6Very low151 Ų151127.9 Ų127.977%0.77469%0.686SS**  trans-38.2121.4167.2-64.1166.5000106.9K197I195-K197 PolarHBondContact O-N 3.5Å
196P34Very low49.6Very low111 Ų111126 Ų12672%0.72169%0.686SS**  trans-52.2120.2-172.8-23.430.5000108.4T194 I198T194-P196 VanDerWaalsContact O-N 3.13Å; P196-I198 PolarHBondContact O-N 2.92Å
197K37.4Very low52Low198 Ų198123.1 Ų123.186%0.86167%0.668SS**  trans-48.4111.9171.1-70.8177.7179.6175.60105.9I195 K199I195-K197 PolarHBondContact O-N 3.5Å; K197-K199 PolarHBondContact O-N 3.44Å
198I44.1Very low54.2Low164 Ų164117 Ų11784%0.84163%0.63SS**  trans-47.1114.4177.7-64.5168.5000105.4P196 R200P196-I198 PolarHBondContact O-N 2.92Å; I198-R200 PolarHBondContact O-N 3.15Å; I198-R200 VanDerWaalsContact O-N 3.08Å
199K52.1Low57Low189 Ų189117.3 Ų117.382%0.82262%0.62SS**  trans-50.5125.8179.8-93.4-172174.5-174.40106.9K197 C201K197-K199 PolarHBondContact O-N 3.44Å; K199-C201 PolarHBondContact O-N 3.29Å
200R63.1Low59.5Low214 Ų214114.9 Ų114.981%0.80861%0.61SS**  trans-48.6132.6177.3-163.9173.2-166.5164.72.5107.4I198 E202I198-R200 PolarHBondContact O-N 3.15Å; I198-R200 VanDerWaalsContact O-N 3.08Å; R200-E202 PolarHBondContact O-N 2.89Å
201C83.9Confident61.9Low41 Ų41111.2 Ų111.228%0.27758%0.582SS.*  trans-66.2108.5174.1178.80000108.3K199 A231 C237K199-C201 PolarHBondContact O-N 3.29Å; C201-A231 VanDerWaalsContact SG-C 3.51Å; C201-A231 WeakPolarHBondContact SG-CB 3.45Å; C201-C237 HydrophobicContact CB-CB 3.38Å; C201-C237 WeakPolarHBondContact CB-SG 3.17Å; C201-C237 WeakPolarHBondContact SG-CA 2.85Å; C201-C237 WeakPolarHBondContact SG-CB 3.29Å; C201-C237 PolarHBondContact SG-N 3.05Å; C201-C237 CovalentContact SG-SG 2Å; C201-C237 PolarHBondContact SG-SG 2.95Å
202E85Confident64.6Low113 Ų113104.7 Ų104.753%0.52855%0.55SS.*  trans-139.5156.1-175.867.4-172.5-177.700109.8R200 A204R200-E202 PolarHBondContact O-N 2.89Å; E202-A204 PolarHBondContact O-N 3.47Å
203D86.1Confident67.1Low37 Ų37108 Ų10820%0.19856%0.555CS.*BIsolated β-bridgetrans-76.6116169.9-72.6-24.1000110.7N205 C208 T229 C230 E232 S233D203-N205 VanDerWaalsContact C-N 3.26Å; D203-N205 PolarHBondContact O-N 2.86Å; D203-C208 HydrophobicContact CB-CB 3.61Å; D203-C208 VanDerWaalsContact OD2-CB 3.28Å; D203-C208 WeakPolarHBondContact OD2-CB 3.42Å; D203-T229 CarbonylContact C-O 3.55Å; D203-C230 WeakPolarHBondContact OD1-CA 3.12Å; D203-E232 PolarHBondContact OD1-N 2.85Å; D203-S233 WeakPolarHBondContact OD1-CB 3.25Å; D203-S233 PolarHBondContact OD1-N 2.77Å; D203-S233 VanDerWaalsContact OD2-CB 3.22Å; D203-S233 WeakPolarHBondContact OD2-CB 3.4Å; D203-S233 PolarHBondContact OD2-N 3.3Å; D203-S233 PolarHBondContact OD2-OG 2.9Å
204A79.2Confident69.5Low48 Ų48104.4 Ų104.440%0.39753%0.533SS..SBendtrans-78.8-5.7176.500000113.5E202 T229E202-A204 PolarHBondContact O-N 3.47Å; A204-T229 HydrophobicContact CB-CG2 4.04Å; A204-T229 PolarHBondContact N-O 3.16Å
205N80.4Confident71.8Confident27 Ų27100.2 Ų100.214%0.14451%0.512CS..SBendtrans-132.4132.6179.5-166.3-51.8000111.7D203 H207 C208 W211 T229D203-N205 VanDerWaalsContact C-N 3.26Å; D203-N205 PolarHBondContact O-N 2.86Å; N205-H207 PolarHBondContact O-N 3.37Å; N205-H207 PolarHBondContact OD1-CD2 2.92Å; N205-H207 PolarHBondContact OD1-N 2.04Å; N205-C208 VanDerWaalsContact O-CB 3.25Å; N205-C208 WeakPolarHBondContact O-CB 3.38Å; N205-C208 PolarHBondContact O-N 3.49Å; N205-C208 PolarHBondContact O-SG 3.48Å; N205-W211 HydrophobicContact CB-CH2 4.47Å; N205-W211 HydrophobicContact CB-CZ3 3.97Å; N205-W211 WeakPolarHBondContact ND2-CH2 3.41Å; N205-T229 HydrophobicContact CB-CG2 3.77Å
206G79.8Confident74.1Confident82 Ų8294.4 Ų94.485%0.84548%0.481SS*.THydrogen-bonded Turntrans-59.9-18.6179.800000114.6
207H82.6Confident76.5Confident94 Ų9489.4 Ų89.444%0.43545%0.448SS..THydrogen-bonded Turntrans-87-4.9176.4-65.2-69.3000114.6N205 K209 K210 W211N205-H207 PolarHBondContact O-N 3.37Å; N205-H207 PolarHBondContact OD1-CD2 2.92Å; N205-H207 PolarHBondContact OD1-N 2.04Å; H207-K209 VanDerWaalsContact C-N 3.29Å; H207-K209 PolarHBondContact O-N 3.29Å; H207-K210 WeakPolarHBondContact O-CA 3.38Å; H207-K210 WeakPolarHBondContact O-CB 3.34Å; H207-K210 PolarHBondContact O-N 3.37Å; H207-W211 HydrophobicContact CB-CD2 3.74Å; H207-W211 VanDerWaalsContact CB-CE2 3.48Å; H207-W211 HydrophobicContact CB-CE3 4.03Å; H207-W211 HydrophobicContact CB-CG 4.37Å; H207-W211 HydrophobicContact CB-CH2 3.9Å; H207-W211 HydrophobicContact CB-CZ2 3.58Å; H207-W211 HydrophobicContact CB-CZ3 4.1Å; H207-W211 PolarHBondContact O-N 3.23Å
208C85.9Confident78.3Confident0 Ų085.5 Ų85.50%044%0.437CS..Hα-helixtrans-53.3-42.7-175.1-75.20000113.8D203 N205 K210 W211 S212 T229 C230 S233D203-C208 HydrophobicContact CB-CB 3.61Å; D203-C208 VanDerWaalsContact OD2-CB 3.28Å; D203-C208 WeakPolarHBondContact OD2-CB 3.42Å; N205-C208 VanDerWaalsContact O-CB 3.25Å; N205-C208 WeakPolarHBondContact O-CB 3.38Å; N205-C208 PolarHBondContact O-N 3.49Å; N205-C208 PolarHBondContact O-SG 3.48Å; C208-K210 VanDerWaalsContact C-N 3.34Å; C208-K210 PolarHBondContact O-N 3.28Å; C208-W211 PolarHBondContact O-N 3.37Å; C208-S212 VanDerWaalsContact O-CB 3.29Å; C208-S212 WeakPolarHBondContact O-CB 3.47Å; C208-S212 PolarHBondContact O-N 3.11Å; C208-T229 PolarHBondContact SG-O 3.48Å; C208-T229 VanDerWaalsContact SG-O 3.41Å; C208-C230 WeakPolarHBondContact CA-SG 2.99Å; C208-C230 HydrophobicContact CB-CB 3.44Å; C208-C230 VanDerWaalsContact CB-CB 3.44Å; C208-C230 WeakPolarHBondContact CB-SG 3.45Å; C208-C230 WeakPolarHBondContact SG-CA 3.49Å; C208-C230 WeakPolarHBondContact SG-CB 3.42Å; C208-C230 CovalentContact SG-SG 2.03Å; C208-C230 PolarHBondContact SG-SG 3.05Å; C208-S233 VanDerWaalsContact C-OG 3.23Å; C208-S233 WeakPolarHBondContact O-CB 3.39Å; C208-S233 PolarHBondContact O-OG 2.79Å
209K90.6Very high79.3Confident149 Ų14979.2 Ų79.265%0.64840%0.404SS*.Hα-helixtrans-60.6-42.2176.2-68.9178.3-178.7174.90112.5H207 K213 S233H207-K209 VanDerWaalsContact C-N 3.29Å; H207-K209 PolarHBondContact O-N 3.29Å; K209-K213 WeakPolarHBondContact O-CG 3.45Å; K209-K213 PolarHBondContact O-N 2.96Å; K209-S233 WeakPolarHBondContact CA-OG 3Å; K209-S233 WeakPolarHBondContact CG-OG 3.4Å; K209-S233 PolarHBondContact N-OG 2.96Å; K209-S233 VanDerWaalsContact N-OG 3.12Å
210K82Confident79.1Confident142 Ų14272.7 Ų72.762%0.61738%0.378SS*.Hα-helixtrans-67.9-48.5178.5-176.5179179.6-178.60109.9H207 C208 S212 K213 T214H207-K210 WeakPolarHBondContact O-CA 3.38Å; H207-K210 WeakPolarHBondContact O-CB 3.34Å; H207-K210 PolarHBondContact O-N 3.37Å; C208-K210 VanDerWaalsContact C-N 3.34Å; C208-K210 PolarHBondContact O-N 3.28Å; K210-S212 VanDerWaalsContact C-N 3.34Å; K210-S212 PolarHBondContact O-N 3.27Å; K210-K213 PolarHBondContact O-N 2.81Å; K210-T214 PolarHBondContact O-N 3.02Å; K210-T214 PolarHBondContact O-OG1 3.49Å; K210-T214 VanDerWaalsContact O-OG1 3.05Å
211W81.2Confident78.6Confident31 Ų3163.8 Ų63.812%0.11735%0.352CS..Hα-helixtrans-64.8-38.3-178.2-67.2-28.2000112.7W142 N205 H207 C208 T214 G215 Y216 F225 M226W142-W211 HydrophobicContact CE3-CH2 4.5Å; W142-W211 AromaticContact CE3-CZ2 3.91Å; W142-W211 HydrophobicContact CE3-CZ2 3.91Å; W142-W211 HydrophobicContact CZ3-CZ2 4.37Å; N205-W211 HydrophobicContact CB-CH2 4.47Å; N205-W211 HydrophobicContact CB-CZ3 3.97Å; N205-W211 WeakPolarHBondContact ND2-CH2 3.41Å; H207-W211 HydrophobicContact CB-CD2 3.74Å; H207-W211 VanDerWaalsContact CB-CE2 3.48Å; H207-W211 HydrophobicContact CB-CE3 4.03Å; H207-W211 HydrophobicContact CB-CG 4.37Å; H207-W211 HydrophobicContact CB-CH2 3.9Å; H207-W211 HydrophobicContact CB-CZ2 3.58Å; H207-W211 HydrophobicContact CB-CZ3 4.1Å; H207-W211 PolarHBondContact O-N 3.23Å; C208-W211 PolarHBondContact O-N 3.37Å; W211-T214 PolarHBondContact O-N 3.06Å; W211-G215 PolarHBondContact O-N 2.96Å; W211-Y216 HydrophobicContact CB-CD2 3.69Å; W211-Y216 HydrophobicContact CB-CG 4.28Å; W211-Y216 AromaticContact CD1-CD2 3.9Å; W211-Y216 AromaticContact CD1-CE2 3.87Å; W211-Y216 HydrophobicContact CG-CD2 4.03Å; W211-Y216 HydrophobicContact CG-CE2 4.45Å; W211-Y216 WeakPolarHBondContact O-CB 3.06Å; W211-Y216 WeakPolarHBondContact O-CD2 3.02Å; W211-Y216 PolarHBondContact O-N 3.32Å; W211-F225 AromaticContact CE3-CE1 3.96Å; W211-F225 HydrophobicContact CE3-CE1 3.96Å; W211-F225 HydrophobicContact CE3-CZ 4.27Å; W211-F225 HydrophobicContact CH2-CE1 4.15Å; W211-F225 AromaticContact CH2-CZ 3.95Å; W211-F225 HydrophobicContact CH2-CZ 3.95Å; W211-F225 AromaticContact CZ3-CE1 3.6Å; W211-F225 HydrophobicContact CZ3-CE1 3.6Å; W211-F225 AromaticContact CZ3-CZ 3.49Å; W211-F225 HydrophobicContact CZ3-CZ 3.49Å; W211-F225 VanDerWaalsContact CZ3-CZ 3.49Å; W211-M226 HydrophobicContact CB-CE 3.44Å; W211-M226 VanDerWaalsContact CB-CE 3.44Å; W211-M226 HydrophobicContact CB-SD 3.79Å; W211-M226 HydrophobicContact CD2-SD 4.32Å; W211-M226 HydrophobicContact CE3-CE 4.45Å; W211-M226 HydrophobicContact CE3-SD 3.8Å; W211-M226 HydrophobicContact CG-SD 4.38Å
212S87.1Confident77.7Confident35 Ų3563.6 Ų63.625%0.24535%0.346CS..Hα-helixtrans-59.4-48.3172.3170.60000111.7C208 K210 T214 G215 C217 S233C208-S212 VanDerWaalsContact O-CB 3.29Å; C208-S212 WeakPolarHBondContact O-CB 3.47Å; C208-S212 PolarHBondContact O-N 3.11Å; K210-S212 VanDerWaalsContact C-N 3.34Å; K210-S212 PolarHBondContact O-N 3.27Å; S212-T214 VanDerWaalsContact C-N 3.27Å; S212-T214 PolarHBondContact O-N 3.14Å; S212-G215 WeakPolarHBondContact O-CA 3.29Å; S212-G215 PolarHBondContact O-N 3.2Å; S212-C217 VanDerWaalsContact CA-SG 3.51Å; S212-C217 WeakPolarHBondContact CB-SG 3.4Å; S212-S233 VanDerWaalsContact CB-O 3.27Å; S212-S233 WeakPolarHBondContact CB-O 3.45Å; S212-S233 PolarHBondContact OG-O 3.01Å
213K83.7Confident76.9Confident190 Ų19062 Ų6283%0.82634%0.336SS*.Hα-helixtrans-60.4-32.7174.4-73.2-179.8179.1-173.70113.6K209 K210 G215K209-K213 WeakPolarHBondContact O-CG 3.45Å; K209-K213 PolarHBondContact O-N 2.96Å; K210-K213 PolarHBondContact O-N 2.81Å; K213-G215 PolarHBondContact O-N 2.74Å
214T79.6Confident75.9Confident64 Ų6462.9 Ų62.939%0.39334%0.338SS..Hα-helixtrans-74.2-9.4174.4-52.70000112.8K210 W211 S212 Y216 M219K210-T214 PolarHBondContact O-N 3.02Å; K210-T214 PolarHBondContact O-OG1 3.49Å; K210-T214 VanDerWaalsContact O-OG1 3.05Å; W211-T214 PolarHBondContact O-N 3.06Å; S212-T214 VanDerWaalsContact C-N 3.27Å; S212-T214 PolarHBondContact O-N 3.14Å; T214-Y216 HydrophobicContact CG2-CD2 3.91Å; T214-Y216 HydrophobicContact CG2-CE2 3.46Å; T214-Y216 VanDerWaalsContact CG2-CE2 3.46Å; T214-M219 WeakPolarHBondContact O-CE 3.23Å
215G80.6Confident75.9Confident25 Ų2561.3 Ų61.326%0.25832%0.322SS..THydrogen-bonded Turntrans90.710.1178.500000114.6W211 S212 K213 C217 D218 M219W211-G215 PolarHBondContact O-N 2.96Å; S212-G215 WeakPolarHBondContact O-CA 3.29Å; S212-G215 PolarHBondContact O-N 3.2Å; K213-G215 PolarHBondContact O-N 2.74Å; G215-C217 PolarHBondContact O-N 2.92Å; G215-C217 VanDerWaalsContact O-N 3.14Å; G215-D218 PolarHBondContact O-N 2.9Å; G215-D218 VanDerWaalsContact O-N 3.11Å; G215-M219 WeakPolarHBondContact O-CG 3.26Å; G215-M219 PolarHBondContact O-N 3.09Å
216Y78.5Confident75.9Confident29 Ų2960 Ų6011%0.11432%0.316CS..THydrogen-bonded Turntrans-61.7-23.5-179.3-74-76.4000113.1L27 P28 W211 T214 D218 M219 Y222 M226L27-Y216 HydrophobicContact CD1-CE1 4.25Å; L27-Y216 HydrophobicContact CD2-CE1 4.16Å; L27-Y216 HydrophobicContact CG-CE1 4.34Å; P28-Y216 PolarHBondContact O-OH 2.78Å; W211-Y216 HydrophobicContact CB-CD2 3.69Å; W211-Y216 HydrophobicContact CB-CG 4.28Å; W211-Y216 AromaticContact CD1-CD2 3.9Å; W211-Y216 AromaticContact CD1-CE2 3.87Å; W211-Y216 HydrophobicContact CG-CD2 4.03Å; W211-Y216 HydrophobicContact CG-CE2 4.45Å; W211-Y216 WeakPolarHBondContact O-CB 3.06Å; W211-Y216 WeakPolarHBondContact O-CD2 3.02Å; W211-Y216 PolarHBondContact O-N 3.32Å; T214-Y216 HydrophobicContact CG2-CD2 3.91Å; T214-Y216 HydrophobicContact CG2-CE2 3.46Å; T214-Y216 VanDerWaalsContact CG2-CE2 3.46Å; Y216-D218 PolarHBondContact O-N 3.4Å; Y216-M219 HydrophobicContact CD1-SD 3.66Å; Y216-M219 HydrophobicContact CE1-SD 3.9Å; Y216-M219 HydrophobicContact CG-SD 4.3Å; Y216-M219 PolarHBondContact O-N 3.43Å; Y216-Y222 AromaticContact CD1-CD1 3.85Å; Y216-Y222 HydrophobicContact CD1-CD1 3.85Å; Y216-Y222 AromaticContact CD1-CD2 3.69Å; Y216-Y222 HydrophobicContact CD1-CD2 3.69Å; Y216-Y222 HydrophobicContact CD1-CE1 4.33Å; Y216-Y222 HydrophobicContact CD1-CE2 4.25Å; Y216-Y222 AromaticContact CD1-CG 3.5Å; Y216-Y222 HydrophobicContact CD1-CG 3.5Å; Y216-Y222 HydrophobicContact CE1-CD1 4.31Å; Y216-Y222 HydrophobicContact CE1-CD2 4.08Å; Y216-Y222 HydrophobicContact CE1-CE1 4.33Å; Y216-Y222 HydrophobicContact CE1-CE2 4.18Å; Y216-Y222 HydrophobicContact CE1-CG 4.18Å; Y216-Y222 HydrophobicContact CG-CG 4.43Å; Y216-Y222 WeakPolarHBondContact O-CB 3.4Å; Y216-M226 WeakPolarHBondContact O-CG 3.46Å
217C84.5Confident76.1Confident6 Ų657.7 Ų57.74%0.04129%0.288CS..THydrogen-bonded Turntrans-57.7-32.2175.1-61.50000113.3S212 G215 R223 C234S212-C217 VanDerWaalsContact CA-SG 3.51Å; S212-C217 WeakPolarHBondContact CB-SG 3.4Å; G215-C217 PolarHBondContact O-N 2.92Å; G215-C217 VanDerWaalsContact O-N 3.14Å; C217-R223 WeakPolarHBondContact O-CB 3.46Å; C217-R223 WeakPolarHBondContact O-CG 3.12Å; C217-C234 VanDerWaalsContact CA-SG 3.56Å; C217-C234 HydrophobicContact CB-CB 3.63Å; C217-C234 WeakPolarHBondContact CB-SG 3.33Å; C217-C234 WeakPolarHBondContact SG-CA 3Å; C217-C234 WeakPolarHBondContact SG-CB 3.32Å; C217-C234 CovalentContact SG-SG 2.02Å; C217-C234 PolarHBondContact SG-SG 3.17Å
218D75.3Confident75.8Confident116 Ų11659.7 Ų59.762%0.6230%0.298SS*.THydrogen-bonded Turntrans-107.7-10.8-177.5-59.1-47.6000112.5G215 Y216 I220G215-D218 PolarHBondContact O-N 2.9Å; G215-D218 VanDerWaalsContact O-N 3.11Å; Y216-D218 PolarHBondContact O-N 3.4Å; D218-I220 PolarHBondContact O-N 3.39Å
219M65Low75.7Confident32 Ų3259.9 Ų59.916%0.15830%0.299CS..SBendtrans-67.4127175.6-74.4-176.2-165.800111.3L27 P28 T214 G215 Y216 G221 Y222 R223L27-M219 HydrophobicContact CD1-CG 4.49Å; L27-M219 HydrophobicContact CD1-SD 3.42Å; L27-M219 WeakPolarHBondContact CD1-SD 3.27Å; L27-M219 HydrophobicContact CG-SD 4.44Å; P28-M219 HydrophobicContact CB-CE 4.09Å; P28-M219 HydrophobicContact CG-CE 3.64Å; P28-M219 HydrophobicContact CG-SD 4.46Å; T214-M219 WeakPolarHBondContact O-CE 3.23Å; G215-M219 WeakPolarHBondContact O-CG 3.26Å; G215-M219 PolarHBondContact O-N 3.09Å; Y216-M219 HydrophobicContact CD1-SD 3.66Å; Y216-M219 HydrophobicContact CE1-SD 3.9Å; Y216-M219 HydrophobicContact CG-SD 4.3Å; Y216-M219 PolarHBondContact O-N 3.43Å; M219-G221 VanDerWaalsContact C-N 3.29Å; M219-G221 PolarHBondContact O-N 2.03Å; M219-G221 VanDerWaalsContact O-N 3.14Å; M219-Y222 HydrophobicContact CB-CD2 4.35Å; M219-Y222 CarbonylContact O-C 3.54Å; M219-Y222 PolarHBondContact O-N 3.11Å; M219-R223 WeakPolarHBondContact O-CB 3.39Å; M219-R223 PolarHBondContact O-N 3.23Å
220I47.5Very low75.6Confident51 Ų5152.8 Ų52.826%0.26227%0.268SS..THydrogen-bonded Turntrans-52.8-42.8-171.7-71168.4000113D218 Y222 W297D218-I220 PolarHBondContact O-N 3.39Å; I220-Y222 VanDerWaalsContact C-N 3.32Å; I220-Y222 PolarHBondContact O-N 3.09Å; I220-W297 HydrophobicContact CB-CZ2 4.24Å; I220-W297 HydrophobicContact CD1-CG 4.29Å; I220-W297 HydrophobicContact CG1-CD2 4.45Å; I220-W297 HydrophobicContact CG1-CZ2 4Å; I220-W297 HydrophobicContact CG2-CD2 3.74Å; I220-W297 HydrophobicContact CG2-CE3 3.87Å; I220-W297 HydrophobicContact CG2-CG 4.37Å; I220-W297 HydrophobicContact CG2-CH2 3.92Å; I220-W297 HydrophobicContact CG2-CZ2 3.78Å; I220-W297 HydrophobicContact CG2-CZ3 3.95Å
221G52.2Low75.9Confident27 Ų2746.7 Ų46.728%0.27824%0.244SC..THydrogen-bonded Turntrans-73.8-16.3179.500000115.4M219M219-G221 VanDerWaalsContact C-N 3.29Å; M219-G221 PolarHBondContact O-N 2.03Å; M219-G221 VanDerWaalsContact O-N 3.14Å
222Y65.5Low76.4Confident37 Ų3750.6 Ų50.615%0.14526%0.264CS..THydrogen-bonded Turntrans-118.4-19.8-173.6-68.3-92000113L27 Y216 M219 I220 H224 F225 M226L27-Y222 HydrophobicContact CD1-CD2 3.61Å; L27-Y222 HydrophobicContact CD1-CE2 3.31Å; L27-Y222 HydrophobicContact CD2-CD2 4.15Å; L27-Y222 HydrophobicContact CD2-CE2 3.08Å; L27-Y222 WeakPolarHBondContact CD2-OH 3.36Å; L27-Y222 HydrophobicContact CG-CD2 4.47Å; L27-Y222 HydrophobicContact CG-CE2 3.75Å; Y216-Y222 AromaticContact CD1-CD1 3.85Å; Y216-Y222 HydrophobicContact CD1-CD1 3.85Å; Y216-Y222 AromaticContact CD1-CD2 3.69Å; Y216-Y222 HydrophobicContact CD1-CD2 3.69Å; Y216-Y222 HydrophobicContact CD1-CE1 4.33Å; Y216-Y222 HydrophobicContact CD1-CE2 4.25Å; Y216-Y222 AromaticContact CD1-CG 3.5Å; Y216-Y222 HydrophobicContact CD1-CG 3.5Å; Y216-Y222 HydrophobicContact CE1-CD1 4.31Å; Y216-Y222 HydrophobicContact CE1-CD2 4.08Å; Y216-Y222 HydrophobicContact CE1-CE1 4.33Å; Y216-Y222 HydrophobicContact CE1-CE2 4.18Å; Y216-Y222 HydrophobicContact CE1-CG 4.18Å; Y216-Y222 HydrophobicContact CG-CG 4.43Å; Y216-Y222 WeakPolarHBondContact O-CB 3.4Å; M219-Y222 HydrophobicContact CB-CD2 4.35Å; M219-Y222 CarbonylContact O-C 3.54Å; M219-Y222 PolarHBondContact O-N 3.11Å; I220-Y222 VanDerWaalsContact C-N 3.32Å; I220-Y222 PolarHBondContact O-N 3.09Å; Y222-H224 PolarHBondContact O-N 3.46Å; Y222-F225 HydrophobicContact CD1-CD1 4.17Å; Y222-F225 CarbonylContact O-C 3.17Å; Y222-F225 WeakPolarHBondContact O-CA 3.4Å; Y222-F225 WeakPolarHBondContact O-CB 3.25Å; Y222-F225 PolarHBondContact O-N 3.12Å; Y222-M226 VanDerWaalsContact O-CB 3.27Å; Y222-M226 WeakPolarHBondContact O-CB 3.24Å; Y222-M226 VanDerWaalsContact O-CG 3.24Å; Y222-M226 WeakPolarHBondContact O-CG 3.27Å; Y222-M226 PolarHBondContact O-N 3.35Å
223R67.5Low76.6Confident81 Ų8150.1 Ų50.131%0.30626%0.261SS..Hα-helixtrans-50.6-40.1-173.5173.7170175.9-176.4-0.3113.2C217 M219 A227C217-R223 WeakPolarHBondContact O-CB 3.46Å; C217-R223 WeakPolarHBondContact O-CG 3.12Å; M219-R223 WeakPolarHBondContact O-CB 3.39Å; M219-R223 PolarHBondContact O-N 3.23Å; R223-A227 WeakPolarHBondContact O-CB 3.47Å; R223-A227 PolarHBondContact O-N 2.87Å
224H65.2Low77Confident54 Ų5441.8 Ų41.825%0.2523%0.226CC..Hα-helixtrans-71.8-49.8177.2-72-66.5000112.5Y222 M226 A227 E228Y222-H224 PolarHBondContact O-N 3.46Å; H224-M226 PolarHBondContact O-N 3.34Å; H224-A227 PolarHBondContact O-N 2.75Å; H224-E228 WeakPolarHBondContact O-CB 3.5Å; H224-E228 PolarHBondContact O-N 2.81Å
225F78.3Confident77.5Confident15 Ų1541.6 Ų41.67%0.06624%0.237CC..Hα-helixtrans-54-44.8174.4163.5-110.2000110.9Y145 W211 Y222 E228 T229Y145-F225 HydrophobicContact CD2-CE2 4.08Å; Y145-F225 HydrophobicContact CG-CD2 4.46Å; Y145-F225 AromaticContact CG-CE2 3.79Å; Y145-F225 HydrophobicContact CG-CE2 3.79Å; W211-F225 AromaticContact CE3-CE1 3.96Å; W211-F225 HydrophobicContact CE3-CE1 3.96Å; W211-F225 HydrophobicContact CE3-CZ 4.27Å; W211-F225 HydrophobicContact CH2-CE1 4.15Å; W211-F225 AromaticContact CH2-CZ 3.95Å; W211-F225 HydrophobicContact CH2-CZ 3.95Å; W211-F225 AromaticContact CZ3-CE1 3.6Å; W211-F225 HydrophobicContact CZ3-CE1 3.6Å; W211-F225 AromaticContact CZ3-CZ 3.49Å; W211-F225 HydrophobicContact CZ3-CZ 3.49Å; W211-F225 VanDerWaalsContact CZ3-CZ 3.49Å; Y222-F225 HydrophobicContact CD1-CD1 4.17Å; Y222-F225 CarbonylContact O-C 3.17Å; Y222-F225 WeakPolarHBondContact O-CA 3.4Å; Y222-F225 WeakPolarHBondContact O-CB 3.25Å; Y222-F225 PolarHBondContact O-N 3.12Å; F225-E228 PolarHBondContact O-N 3.31Å; F225-T229 VanDerWaalsContact CD2-OG1 3.25Å; F225-T229 WeakPolarHBondContact CD2-OG1 3.47Å; F225-T229 HydrophobicContact CE2-CG2 3.68Å; F225-T229 WeakPolarHBondContact CE2-OG1 3.33Å; F225-T229 HydrophobicContact CZ-CG2 4.02Å; F225-T229 WeakPolarHBondContact O-CA 3.47Å; F225-T229 WeakPolarHBondContact O-CB 3.33Å; F225-T229 PolarHBondContact O-N 2.94Å; F225-T229 PolarHBondContact O-OG1 3.28Å
226M82.1Confident77.7Confident1 Ų144.2 Ų44.21%0.00524%0.241CC..Hα-helixtrans-71.7-36.6179.2-69.3-62.8-60.400112.6W211 Y216 Y222 H224 E228 C230 A231 C234W211-M226 HydrophobicContact CB-CE 3.44Å; W211-M226 VanDerWaalsContact CB-CE 3.44Å; W211-M226 HydrophobicContact CB-SD 3.79Å; W211-M226 HydrophobicContact CD2-SD 4.32Å; W211-M226 HydrophobicContact CE3-CE 4.45Å; W211-M226 HydrophobicContact CE3-SD 3.8Å; W211-M226 HydrophobicContact CG-SD 4.38Å; Y216-M226 WeakPolarHBondContact O-CG 3.46Å; Y222-M226 VanDerWaalsContact O-CB 3.27Å; Y222-M226 WeakPolarHBondContact O-CB 3.24Å; Y222-M226 VanDerWaalsContact O-CG 3.24Å; Y222-M226 WeakPolarHBondContact O-CG 3.27Å; Y222-M226 PolarHBondContact O-N 3.35Å; H224-M226 PolarHBondContact O-N 3.34Å; M226-E228 VanDerWaalsContact C-N 3.35Å; M226-C230 HydrophobicContact CE-CB 3.63Å; M226-C230 CarbonylContact O-C 3.48Å; M226-C230 WeakPolarHBondContact O-CA 3.45Å; M226-C230 WeakPolarHBondContact O-CB 3.44Å; M226-C230 PolarHBondContact O-N 3.02Å; M226-C230 HydrophobicContact SD-CB 4.21Å; M226-A231 PolarHBondContact O-N 3.03Å; M226-C234 VanDerWaalsContact CE-SG 3.53Å
227A82.9Confident78Confident33 Ų3345.1 Ų45.127%0.27325%0.251SS..Hα-helixtrans-67.7-34.5174.600000112.8R223 H224 A231 K236R223-A227 WeakPolarHBondContact O-CB 3.47Å; R223-A227 PolarHBondContact O-N 2.87Å; H224-A227 PolarHBondContact O-N 2.75Å; A227-A231 WeakPolarHBondContact O-CA 3.06Å; A227-A231 VanDerWaalsContact O-CB 3.28Å; A227-A231 WeakPolarHBondContact O-CB 3.08Å; A227-K236 HydrophobicContact CB-CB 4.21Å; A227-K236 HydrophobicContact CB-CG 3.79Å
228E77.6Confident77.6Confident135 Ų13552.9 Ų52.963%0.63129%0.291SS*.Hα-helixtrans-85.7-43.1-179.6-172.2-179.6163.300112.2H224 F225 M226H224-E228 WeakPolarHBondContact O-CB 3.5Å; H224-E228 PolarHBondContact O-N 2.81Å; F225-E228 PolarHBondContact O-N 3.31Å; M226-E228 VanDerWaalsContact C-N 3.35Å
229T82.3Confident76.6Confident4 Ų452 Ų523%0.02529%0.294CS..Hα-helixtrans-90.7-32.3-174.8-51.10000112.1Y145 D203 A204 N205 C208 F225Y145-T229 HydrophobicContact CD2-CG2 3.86Å; Y145-T229 HydrophobicContact CE2-CG2 3.9Å; Y145-T229 HydrophobicContact CG-CG2 4.24Å; D203-T229 CarbonylContact C-O 3.55Å; A204-T229 HydrophobicContact CB-CG2 4.04Å; A204-T229 PolarHBondContact N-O 3.16Å; N205-T229 HydrophobicContact CB-CG2 3.77Å; C208-T229 PolarHBondContact SG-O 3.48Å; C208-T229 VanDerWaalsContact SG-O 3.41Å; F225-T229 VanDerWaalsContact CD2-OG1 3.25Å; F225-T229 WeakPolarHBondContact CD2-OG1 3.47Å; F225-T229 HydrophobicContact CE2-CG2 3.68Å; F225-T229 WeakPolarHBondContact CE2-OG1 3.33Å; F225-T229 HydrophobicContact CZ-CG2 4.02Å; F225-T229 WeakPolarHBondContact O-CA 3.47Å; F225-T229 WeakPolarHBondContact O-CB 3.33Å; F225-T229 PolarHBondContact O-N 2.94Å; F225-T229 PolarHBondContact O-OG1 3.28Å
230C88.2Confident75.6Confident0 Ų056.5 Ų56.50%033%0.329CS..BIsolated β-bridgetrans-121.841.3-174.3-59.20000110.9D203 C208 M226 E232 S233 C234D203-C230 WeakPolarHBondContact OD1-CA 3.12Å; C208-C230 WeakPolarHBondContact CA-SG 2.99Å; C208-C230 HydrophobicContact CB-CB 3.44Å; C208-C230 VanDerWaalsContact CB-CB 3.44Å; C208-C230 WeakPolarHBondContact CB-SG 3.45Å; C208-C230 WeakPolarHBondContact SG-CA 3.49Å; C208-C230 WeakPolarHBondContact SG-CB 3.42Å; C208-C230 CovalentContact SG-SG 2.03Å; C208-C230 PolarHBondContact SG-SG 3.05Å; M226-C230 HydrophobicContact CE-CB 3.63Å; M226-C230 CarbonylContact O-C 3.48Å; M226-C230 WeakPolarHBondContact O-CA 3.45Å; M226-C230 WeakPolarHBondContact O-CB 3.44Å; M226-C230 PolarHBondContact O-N 3.02Å; M226-C230 HydrophobicContact SD-CB 4.21Å; C230-E232 PolarHBondContact O-N 3.2Å; C230-S233 PolarHBondContact O-N 3.38Å; C230-C234 VanDerWaalsContact O-CB 3.26Å; C230-C234 WeakPolarHBondContact O-CB 3.32Å; C230-C234 PolarHBondContact O-N 3.4Å; C230-C234 PolarHBondContact O-SG 3.18Å
231A88.5Confident75.1Confident14 Ų1458.2 Ų58.212%0.11635%0.346CS..THydrogen-bonded Turntrans-57.5-37.2-170.400000112C201 M226 A227 G235 K236 C237C201-A231 VanDerWaalsContact SG-C 3.51Å; C201-A231 WeakPolarHBondContact SG-CB 3.45Å; M226-A231 PolarHBondContact O-N 3.03Å; A227-A231 WeakPolarHBondContact O-CA 3.06Å; A227-A231 VanDerWaalsContact O-CB 3.28Å; A227-A231 WeakPolarHBondContact O-CB 3.08Å; A231-G235 PolarHBondContact O-N 3.21Å; A231-K236 PolarHBondContact O-N 2.83Å; A231-C237 PolarHBondContact O-N 3.21Å
232E91.5Very high74.2Confident114 Ų11465.2 Ų65.253%0.53338%0.376SS..THydrogen-bonded Turntrans-72.8-55.1177.1-171.5-175.116600111.1D203 C230 C234 G235D203-E232 PolarHBondContact OD1-N 2.85Å; C230-E232 PolarHBondContact O-N 3.2Å; E232-C234 PolarHBondContact O-N 2.89Å; E232-C234 VanDerWaalsContact O-N 3.13Å; E232-G235 PolarHBondContact O-N 3.29Å
233S93Very high72.6Confident25 Ų2568.2 Ų68.218%0.17540%0.402CS..THydrogen-bonded Turntrans-58.6-28.5179.2-85.80000113.4D203 C208 K209 S212 C230D203-S233 WeakPolarHBondContact OD1-CB 3.25Å; D203-S233 PolarHBondContact OD1-N 2.77Å; D203-S233 VanDerWaalsContact OD2-CB 3.22Å; D203-S233 WeakPolarHBondContact OD2-CB 3.4Å; D203-S233 PolarHBondContact OD2-N 3.3Å; D203-S233 PolarHBondContact OD2-OG 2.9Å; C208-S233 VanDerWaalsContact C-OG 3.23Å; C208-S233 WeakPolarHBondContact O-CB 3.39Å; C208-S233 PolarHBondContact O-OG 2.79Å; K209-S233 WeakPolarHBondContact CA-OG 3Å; K209-S233 WeakPolarHBondContact CG-OG 3.4Å; K209-S233 PolarHBondContact N-OG 2.96Å; K209-S233 VanDerWaalsContact N-OG 3.12Å; S212-S233 VanDerWaalsContact CB-O 3.27Å; S212-S233 WeakPolarHBondContact CB-O 3.45Å; S212-S233 PolarHBondContact OG-O 3.01Å; C230-S233 PolarHBondContact O-N 3.38Å
234C91.9Very high70.7Confident14 Ų1470.6 Ų70.610%0.09543%0.426CS..THydrogen-bonded Turntrans-95.43.3178.1-66.30000114.8C217 M226 C230 E232 K236C217-C234 VanDerWaalsContact CA-SG 3.56Å; C217-C234 HydrophobicContact CB-CB 3.63Å; C217-C234 WeakPolarHBondContact CB-SG 3.33Å; C217-C234 WeakPolarHBondContact SG-CA 3Å; C217-C234 WeakPolarHBondContact SG-CB 3.32Å; C217-C234 CovalentContact SG-SG 2.02Å; C217-C234 PolarHBondContact SG-SG 3.17Å; M226-C234 VanDerWaalsContact CE-SG 3.53Å; C230-C234 VanDerWaalsContact O-CB 3.26Å; C230-C234 WeakPolarHBondContact O-CB 3.32Å; C230-C234 PolarHBondContact O-N 3.4Å; C230-C234 PolarHBondContact O-SG 3.18Å; E232-C234 PolarHBondContact O-N 2.89Å; E232-C234 VanDerWaalsContact O-N 3.13Å; C234-K236 HydrophobicContact CB-CG 3.87Å; C234-K236 PolarHBondContact O-N 3.44Å
235G90.2Very high69.1Low61 Ų6177.1 Ų77.163%0.62946%0.456SS*.THydrogen-bonded Turntrans58.133-177.500000113A231 E232A231-G235 PolarHBondContact O-N 3.21Å; E232-G235 PolarHBondContact O-N 3.29Å
236K83.9Confident66.6Low80 Ų8082.3 Ų82.335%0.34849%0.49SS..  trans-96.14.1176.9-55.5-52-177.2-152.90112.8A227 A231 C234 L238A227-K236 HydrophobicContact CB-CB 4.21Å; A227-K236 HydrophobicContact CB-CG 3.79Å; A231-K236 PolarHBondContact O-N 2.83Å; C234-K236 HydrophobicContact CB-CG 3.87Å; C234-K236 PolarHBondContact O-N 3.44Å; K236-L238 PolarHBondContact O-N 3.33Å
237C85.8Confident64Low48 Ų4890.1 Ų90.132%0.32453%0.531SS..SBendtrans-53.7122.9166.4-53.80000109.9C201 A231 S239C201-C237 HydrophobicContact CB-CB 3.38Å; C201-C237 WeakPolarHBondContact CB-SG 3.17Å; C201-C237 WeakPolarHBondContact SG-CA 2.85Å; C201-C237 WeakPolarHBondContact SG-CB 3.29Å; C201-C237 PolarHBondContact SG-N 3.05Å; C201-C237 CovalentContact SG-SG 2Å; C201-C237 PolarHBondContact SG-SG 2.95Å; A231-C237 PolarHBondContact O-N 3.21Å; C237-S239 PolarHBondContact O-N 2.9Å
238L75.6Confident61.4Low169 Ų16992.3 Ų92.389%0.88556%0.557SS**  trans-63.5103.9164.5-117.978.9000106.9K236 S240K236-L238 PolarHBondContact O-N 3.33Å; L238-S240 PolarHBondContact O-N 2.78Å
239S54.9Low59Low96 Ų9693.3 Ų93.367%0.67157%0.565SS**  trans-62.2117.2164.351.10000106.9C237 S241C237-S239 PolarHBondContact O-N 2.9Å; S239-S241 VanDerWaalsContact C-N 3.26Å; S239-S241 PolarHBondContact O-N 3.24Å
240S42.1Very low56.3Low127 Ų127100 Ų10089%0.88860%0.6SS**SBendtrans-5387.3172.147.30000110.8L238L238-S240 PolarHBondContact O-N 2.78Å
241S37.7Very low53.6Low88 Ų88108.9 Ų108.962%0.61564%0.642SS**  trans-140.254.1161.653.90000107.9S239S239-S241 VanDerWaalsContact C-N 3.26Å; S239-S241 PolarHBondContact O-N 3.24Å
242L34Very low50.8Low174 Ų174115.5 Ų115.591%0.91167%0.67SS**  trans-113.455.4152.8-116.788.6000107.3
243S31.8Very low47.6Very low100 Ų100116.4 Ų116.470%0.69968%0.678SS**  trans-91.5105.4157.649.80000106.4E245S243-E245 PolarHBondContact O-N 2.98Å
244T28Very low44.9Very low131 Ų131120.8 Ų120.880%0.80471%0.709SS**  trans-10.4111.5148.849.10000113.5
245E30.3Very low41.8Very low190 Ų190125.3 Ų125.389%0.88874%0.741SS**  trans-168.1129.6131.7-104.5168.8-153.500110.5S243S243-E245 PolarHBondContact O-N 2.98Å
246T26.8Very low38.7Very low125 Ų125130.8 Ų130.877%0.76776%0.755SS**  trans-65.815617135.40000111.9
247D27.6Very low36.2Very low164 Ų164132.2 Ų132.288%0.87777%0.772SS**  trans68.8107.5165.2-63.9-24.3000118
248G27.3Very low33.6Very low80 Ų80136.9 Ų136.983%0.82580%0.799SS**  trans166.191.7167.300000114.8
249I27.9Very low31.3Very low155 Ų155134 Ų13480%0.79579%0.792SS**  trans-62.6140.6176.2-73.6166.7000112.7
250L26.5Very low29.9Very low144 Ų144134.5 Ų134.575%0.75480%0.796SS**  trans42123.4152.7-67.6160.5000120.3
251Q30.8Very low29.6Very low187 Ų187134.9 Ų134.987%0.87479%0.794SS**  -175.9107.6126.5-97.8165.230.600108.9
252H29Very low29.1Very low153 Ų153139 Ų13971%0.70880%0.802SS**  72.611093.4-102.5-60.6000117
253N24.7Very low28.9Very low133 Ų133139 Ų13971%0.71180%0.802SS**  trans53.3119.5135.9-69.7-6.7000122.7
254S35.7Very low28.8Very low118 Ų118137.9 Ų137.983%0.82579%0.794SS**  trans-149.291.5137.939.60000107.5
255S27.2Very low28.8Very low108 Ų108138.9 Ų138.976%0.75579%0.794SS**  64.9105.792-62.90000114.9
256L25.7Very low28.7Very low177 Ų177140 Ų14093%0.92779%0.792SS**  trans-171.5151.8132.1-93164.2000109.1
257P31Very low28.9Very low110 Ų110139.3 Ų139.371%0.71478%0.784SS**  trans-111.4145.8-137.338.2-29.7000113.8
258V30.7Very low29.2Very low146 Ų146138.2 Ų138.289%0.88579%0.789SS**  trans-126.5125.7155.9-179.90000108.4
259S27.8Very low29.4Very low107 Ų107138.5 Ų138.575%0.74878%0.783SS**  trans-57131.9-172.4-171.50000113.3
260S25.9Very low29.6Very low108 Ų108136.6 Ų136.676%0.75578%0.779SS**  trans-63.9122.8169.243.40000112.3
261T35Very low29.8Very low135 Ų135137.7 Ų137.783%0.82879%0.785SS**  trans-127.4131.5147.742.70000108.8
262H27.7Very low29.9Very low173 Ų173140.7 Ų140.780%0.80179%0.789SS**  trans-51.2123.7-172.1-88.9-111.6000114.5
263I29.6Very low30.3Very low175 Ų175138.5 Ų138.590%0.89779%0.79SS**  trans-132.294140.9-58.5-177.6000106.5
264S28.9Very low30.9Very low76 Ų76139.1 Ų139.153%0.53179%0.792SS.*  trans-80.5134.5168.846.30000109.7
265D27.7Very low31.1Very low152 Ų152140.4 Ų140.481%0.81379%0.79SS**  trans62.677.6147.2-52.4-28.7000118.6
266Y29.8Very low31.8Very low213 Ų213140.7 Ų140.784%0.83579%0.792SS**SBendtrans-156.6127.7141.8-143.5-107.8000111.8
267D30.9Very low32.7Very low112 Ų112136.6 Ų136.660%0.59978%0.776SS**  trans77.664.8169.6-65.9-32.2000120.5
268S33Very low34Very low140 Ų140133.7 Ų133.798%0.97976%0.756SS**SBendtrans-93.819.1152-74.20000114.2
269A32.9Very low35.5Very low86 Ų86135.2 Ų135.271%0.71176%0.758SS**SBendtrans-106-7.7-175.100000116.3
270V31.8Very low37.5Very low115 Ų115134.1 Ų134.170%0.69776%0.763SS**SBendtrans-99.7-13.9-171.3-176.80000114.9
271N30.4Very low40.3Very low168 Ų168130.1 Ų130.190%0.89874%0.736SS**SBendtrans-102.421.9-171.4-113.8-10000116.7
272R32.2Very low42.8Very low250 Ų250126.8 Ų126.894%0.94372%0.722SS**SBendtrans-111.59-177.1-111.8-175.2-167.9177.25.1117.8
273S37.5Very low45.4Very low106 Ų106119.4 Ų119.474%0.74169%0.688SS**SBendtrans-132.24.9-176.168.70000119.6
274I38Very low47.8Very low147 Ų147113.1 Ų113.175%0.75466%0.66SS**SBendtrans-133.442-177.5-36-179.2000115.1
275N39.5Very low49.7Very low144 Ų144118.8 Ų118.877%0.7768%0.678SS**  trans-14562.5165.5-85.8-45.2000111.5
276S42.6Very low51.4Low114 Ų114114.9 Ų114.980%0.79767%0.674SS**  trans-72.7125.4158.2-156.50000107.7V278S276-V278 PolarHBondContact O-N 3.28Å
277P44.8Very low53.1Low92 Ų92107.6 Ų107.660%0.59765%0.646SS**  trans-60.8121.7-176.9-1727.7000110.4L279P277-L279 PolarHBondContact O-N 2.85Å
278V57Low54.8Low49 Ų49109.2 Ų109.230%0.29765%0.648SS.*  trans-62.7111.2164.8-176.10000107.1S276 G280 C281 C319 V321S276-V278 PolarHBondContact O-N 3.28Å; V278-G280 PolarHBondContact O-N 3.13Å; V278-G280 VanDerWaalsContact O-N 3.17Å; V278-C281 HydrophobicContact CB-CB 3.99Å; V278-C281 HydrophobicContact CG1-CB 4.29Å; V278-C281 PolarHBondContact O-N 2.02Å; V278-C319 HydrophobicContact CB-CB 4.37Å; V278-C319 HydrophobicContact CG2-CB 4.13Å; V278-V321 HydrophobicContact CG2-CG2 3.76Å
279L62.1Low56.5Low178 Ų178107.6 Ų107.693%0.93263%0.632SS**THydrogen-bonded Turntrans-55.9119.8-180-167.373.1000109P277P277-L279 PolarHBondContact O-N 2.85Å
280G71Confident58.1Low83 Ų83106.8 Ų106.886%0.85661%0.611SS**THydrogen-bonded Turntrans93.3-3.8-177.900000116.2V278 A282V278-G280 PolarHBondContact O-N 3.13Å; V278-G280 VanDerWaalsContact O-N 3.17Å; G280-A282 PolarHBondContact O-N 3.44Å
281C83.7Confident60.3Low25 Ų25101.3 Ų101.317%0.16958%0.578CS.*  trans-91.2103.6172.9-163.50000111.4V278 C319V278-C281 HydrophobicContact CB-CB 3.99Å; V278-C281 HydrophobicContact CG1-CB 4.29Å; V278-C281 PolarHBondContact O-N 2.02Å; C281-C319 HydrophobicContact CB-CB 3.69Å; C281-C319 WeakPolarHBondContact CB-SG 3.14Å; C281-C319 VanDerWaalsContact SG-CA 3.5Å; C281-C319 WeakPolarHBondContact SG-CB 2.93Å; C281-C319 CovalentContact SG-SG 2.02Å; C281-C319 PolarHBondContact SG-SG 2.98Å
282A86.9Confident62.7Low65 Ų6598.9 Ų98.954%0.53756%0.561SS.*  trans-132.9150.6178.400000110.6G280 P313G280-A282 PolarHBondContact O-N 3.44Å; A282-P313 VanDerWaalsContact O-CG 3.3Å; A282-P313 WeakPolarHBondContact O-CG 3.49Å
283D83.5Confident63.9Low17 Ų1788.5 Ų88.59%0.09152%0.524CS..PPolyproline II helixtrans-59.8149.7165.4-63.2-36000109.9E285 C291 C312 R314 S315D283-E285 PolarHBondContact O-N 3.22Å; D283-C291 HydrophobicContact CB-CB 3.98Å; D283-C291 WeakPolarHBondContact OD2-CB 3.13Å; D283-C312 WeakPolarHBondContact OD1-CA 3.04Å; D283-R314 WeakPolarHBondContact OD1-CA 3.32Å; D283-R314 WeakPolarHBondContact OD1-CB 3.22Å; D283-R314 PolarHBondContact OD1-N 3.08Å; D283-S315 PolarHBondContact OD1-N 2.9Å; D283-S315 WeakPolarHBondContact OD2-CB 3.39Å; D283-S315 PolarHBondContact OD2-N 3.05Å; D283-S315 PolarHBondContact OD2-OG 2.87Å
284S80Confident65.6Low44 Ų4485 Ų8531%0.30850%0.495SS..PPolyproline II helixtrans-53.5136.8177.7-67.60000110.5G286 F287 V311S284-G286 PolarHBondContact O-N 3.34Å; S284-F287 WeakPolarHBondContact O-CB 3.44Å; S284-F287 PolarHBondContact O-N 3.48Å; S284-V311 WeakPolarHBondContact CB-O 3.06Å; S284-V311 PolarHBondContact N-O 3.28Å; S284-V311 PolarHBondContact OG-O 3.17Å
285E68.8Low67.3Low194 Ų19479.3 Ų79.391%0.90747%0.47SS*.THydrogen-bonded Turntrans-56.1136.4175.6-166.6172.1-17700110.2D283 F287D283-E285 PolarHBondContact O-N 3.22Å; E285-F287 VanDerWaalsContact C-N 3.27Å; E285-F287 PolarHBondContact O-N 3.46Å
286G62.3Low68.6Low71 Ų7177.7 Ų77.773%0.73247%0.465SS*.THydrogen-bonded Turntrans81.8-12.7-171.400000115.7S284S284-G286 PolarHBondContact O-N 3.34Å
287F66.2Low69.5Low59 Ų5975.4 Ų75.426%0.25944%0.439SS..THydrogen-bonded Turntrans-107-8.5175.6-71.7-104.4000113.7S284 E285 T289 R290 C291 V311S284-F287 WeakPolarHBondContact O-CB 3.44Å; S284-F287 PolarHBondContact O-N 3.48Å; E285-F287 VanDerWaalsContact C-N 3.27Å; E285-F287 PolarHBondContact O-N 3.46Å; F287-T289 PolarHBondContact O-N 3.23Å; F287-T289 VanDerWaalsContact O-N 3.17Å; F287-R290 VanDerWaalsContact CD1-NH2 3.34Å; F287-R290 VanDerWaalsContact CZ-NH2 3.28Å; F287-R290 CarbonylContact O-C 3.4Å; F287-R290 WeakPolarHBondContact O-CA 3.48Å; F287-R290 WeakPolarHBondContact O-CB 3.27Å; F287-R290 PolarHBondContact O-N 2.83Å; F287-C291 VanDerWaalsContact CB-SG 3.59Å; F287-C291 WeakPolarHBondContact O-CB 3.26Å; F287-C291 PolarHBondContact O-N 3.41Å; F287-C291 PolarHBondContact O-SG 2.74Å; F287-C291 VanDerWaalsContact O-SG 3.38Å; F287-V311 HydrophobicContact CB-CG1 4.1Å; F287-V311 HydrophobicContact CD1-CG1 3.59Å; F287-V311 HydrophobicContact CD2-CG1 4.19Å; F287-V311 HydrophobicContact CE1-CG1 3.94Å; F287-V311 HydrophobicContact CG-CG1 3.72Å; F287-V311 HydrophobicContact CZ-CG1 4.43Å
288K66.7Low70.5Confident146 Ų14673 Ų7364%0.63543%0.431SS*.Hα-helixtrans-45.6-50.8-173.7-169.6177.6-179.2-179.10115R290K288-R290 VanDerWaalsContact C-N 3.34Å
289T69.7Low71.2Confident106 Ų10672.9 Ų72.965%0.6543%0.428SS*.Hα-helixtrans-69.7-32.2177.748.10000112.7F287F287-T289 PolarHBondContact O-N 3.23Å; F287-T289 VanDerWaalsContact O-N 3.17Å
290R66.2Low72.1Confident70 Ų7065.2 Ų65.226%0.26439%0.389SS..Hα-helixtrans-79.1-33.4-179-170.6158.964.9169.8-10.5112.5F287 K288 Q292 L293 Y294F287-R290 VanDerWaalsContact CD1-NH2 3.34Å; F287-R290 VanDerWaalsContact CZ-NH2 3.28Å; F287-R290 CarbonylContact O-C 3.4Å; F287-R290 WeakPolarHBondContact O-CA 3.48Å; F287-R290 WeakPolarHBondContact O-CB 3.27Å; F287-R290 PolarHBondContact O-N 2.83Å; K288-R290 VanDerWaalsContact C-N 3.34Å; R290-Q292 VanDerWaalsContact C-N 3.35Å; R290-Q292 PolarHBondContact O-N 2.03Å; R290-L293 WeakPolarHBondContact O-CB 3.02Å; R290-L293 PolarHBondContact O-N 2.79Å; R290-L293 VanDerWaalsContact O-N 3.15Å; R290-Y294 VanDerWaalsContact CD-CZ 3.48Å; R290-Y294 WeakPolarHBondContact CD-OH 3.29Å; R290-Y294 HydrophobicContact CG-CD1 4.04Å; R290-Y294 HydrophobicContact CG-CD2 4.19Å; R290-Y294 HydrophobicContact CG-CE1 3.47Å; R290-Y294 VanDerWaalsContact CG-CE1 3.47Å; R290-Y294 HydrophobicContact CG-CE2 3.66Å; R290-Y294 HydrophobicContact CG-CG 4.4Å; R290-Y294 PolarHBondContact NE-OH 2.74Å; R290-Y294 WeakPolarHBondContact O-CD1 3.29Å; R290-Y294 VanDerWaalsContact O-CG 3.26Å; R290-Y294 PolarHBondContact O-N 3.47Å
291C76.7Confident72.3Confident0 Ų068.4 Ų68.40%038%0.382CS..Hα-helixtrans-63.7-39.6176.5-760000111.9D283 F287 L293 Y294 A295 C312 S315D283-C291 HydrophobicContact CB-CB 3.98Å; D283-C291 WeakPolarHBondContact OD2-CB 3.13Å; F287-C291 VanDerWaalsContact CB-SG 3.59Å; F287-C291 WeakPolarHBondContact O-CB 3.26Å; F287-C291 PolarHBondContact O-N 3.41Å; F287-C291 PolarHBondContact O-SG 2.74Å; F287-C291 VanDerWaalsContact O-SG 3.38Å; C291-L293 VanDerWaalsContact C-N 3.26Å; C291-L293 PolarHBondContact O-N 3.32Å; C291-Y294 PolarHBondContact O-N 3.37Å; C291-A295 WeakPolarHBondContact O-CB 3.04Å; C291-A295 PolarHBondContact O-N 2.86Å; C291-C312 WeakPolarHBondContact CA-SG 3.35Å; C291-C312 HydrophobicContact CB-CB 3.51Å; C291-C312 WeakPolarHBondContact CB-SG 3.46Å; C291-C312 WeakPolarHBondContact SG-CA 2.94Å; C291-C312 WeakPolarHBondContact SG-CB 3.23Å; C291-C312 CovalentContact SG-SG 2.03Å; C291-C312 PolarHBondContact SG-SG 3.32Å; C291-S315 VanDerWaalsContact C-OG 3.24Å; C291-S315 VanDerWaalsContact CB-OG 3.3Å; C291-S315 WeakPolarHBondContact CB-OG 3.25Å; C291-S315 VanDerWaalsContact O-CB 3.25Å; C291-S315 WeakPolarHBondContact O-CB 3.49Å
292Q80.4Confident71.8Confident116 Ų11670.3 Ų70.354%0.54241%0.406SS..Hα-helixtrans-57.8-41.8173-68.9176-24.800111.2R290 T296 S315R290-Q292 VanDerWaalsContact C-N 3.35Å; R290-Q292 PolarHBondContact O-N 2.03Å; Q292-T296 WeakPolarHBondContact O-CG2 3.46Å; Q292-T296 PolarHBondContact O-N 2.99Å; Q292-S315 PolarHBondContact N-OG 3Å; Q292-S315 VanDerWaalsContact N-OG 3.14Å
293L58.2Low70.8Confident32 Ų3276.1 Ų76.117%0.16842%0.421CS..Hα-helixtrans-68.8-48.6177.2-65.7171.7000112R290 C291 A295 T296 W297R290-L293 WeakPolarHBondContact O-CB 3.02Å; R290-L293 PolarHBondContact O-N 2.79Å; R290-L293 VanDerWaalsContact O-N 3.15Å; C291-L293 VanDerWaalsContact C-N 3.26Å; C291-L293 PolarHBondContact O-N 3.32Å; L293-A295 PolarHBondContact O-N 3.02Å; L293-T296 WeakPolarHBondContact CA-OG1 3.28Å; L293-T296 PolarHBondContact O-N 3.27Å; L293-T296 PolarHBondContact O-OG1 2.83Å; L293-W297 HydrophobicContact CB-CH2 4.19Å; L293-W297 HydrophobicContact CB-CZ2 3.94Å; L293-W297 VanDerWaalsContact O-CG 3.24Å; L293-W297 PolarHBondContact O-N 2.89Å
294Y74.3Confident69.9Low33 Ų3378.3 Ų78.313%0.12943%0.433CS..Hα-helixtrans-55.6-38.3177.3-66.8-13.2000112.3R290 C291 W297 G298 M299 M308R290-Y294 VanDerWaalsContact CD-CZ 3.48Å; R290-Y294 WeakPolarHBondContact CD-OH 3.29Å; R290-Y294 HydrophobicContact CG-CD1 4.04Å; R290-Y294 HydrophobicContact CG-CD2 4.19Å; R290-Y294 HydrophobicContact CG-CE1 3.47Å; R290-Y294 VanDerWaalsContact CG-CE1 3.47Å; R290-Y294 HydrophobicContact CG-CE2 3.66Å; R290-Y294 HydrophobicContact CG-CG 4.4Å; R290-Y294 PolarHBondContact NE-OH 2.74Å; R290-Y294 WeakPolarHBondContact O-CD1 3.29Å; R290-Y294 VanDerWaalsContact O-CG 3.26Å; R290-Y294 PolarHBondContact O-N 3.47Å; C291-Y294 PolarHBondContact O-N 3.37Å; Y294-W297 AromaticContact CD1-CE3 3.71Å; Y294-W297 HydrophobicContact CD1-CE3 3.71Å; Y294-W297 AromaticContact CD1-CZ3 3.56Å; Y294-W297 HydrophobicContact CD1-CZ3 3.56Å; Y294-W297 HydrophobicContact CE1-CE3 4.28Å; Y294-W297 AromaticContact CE1-CZ3 3.72Å; Y294-W297 HydrophobicContact CE1-CZ3 3.72Å; Y294-W297 PolarHBondContact O-N 2.64Å; Y294-G298 PolarHBondContact O-N 2.96Å; Y294-M299 HydrophobicContact CD1-SD 3.59Å; Y294-M299 VanDerWaalsContact CD1-SD 3.59Å; Y294-M299 HydrophobicContact CD2-SD 4.5Å; Y294-M299 HydrophobicContact CE1-SD 4.15Å; Y294-M299 HydrophobicContact CG-SD 3.77Å; Y294-M299 WeakPolarHBondContact O-CB 3.39Å; Y294-M299 PolarHBondContact O-N 2.49Å; Y294-M308 HydrophobicContact CD2-CE 3.67Å; Y294-M308 HydrophobicContact CD2-SD 3.79Å; Y294-M308 HydrophobicContact CE2-CE 4.09Å; Y294-M308 HydrophobicContact CG-CE 4.49Å; Y294-M308 HydrophobicContact CG-SD 4.23Å
295A73.7Confident69.9Low28 Ų2881 Ų8123%0.23144%0.439CS..Hα-helixtrans-64.6-47.3174.400000112.8C291 L293 W297 G298 C300 S315C291-A295 WeakPolarHBondContact O-CB 3.04Å; C291-A295 PolarHBondContact O-N 2.86Å; L293-A295 PolarHBondContact O-N 3.02Å; A295-W297 PolarHBondContact O-N 2Å; A295-W297 VanDerWaalsContact O-N 3.16Å; A295-G298 PolarHBondContact O-N 2.73Å; A295-C300 WeakPolarHBondContact CA-SG 3.15Å; A295-S315 WeakPolarHBondContact CB-O 3.28Å
296T66.4Low70.3Confident109 Ų10975.2 Ų75.267%0.66943%0.425SS*.Hα-helixtrans-61.9-21.6174.859.70000113.7Q292 L293 G298Q292-T296 WeakPolarHBondContact O-CG2 3.46Å; Q292-T296 PolarHBondContact O-N 2.99Å; L293-T296 WeakPolarHBondContact CA-OG1 3.28Å; L293-T296 PolarHBondContact O-N 3.27Å; L293-T296 PolarHBondContact O-OG1 2.83Å; T296-G298 VanDerWaalsContact C-N 3.34Å
297W60.1Low70.9Confident66 Ų6677.2 Ų77.225%0.2541%0.413CS..THydrogen-bonded Turntrans-88.73.1176.3-58.3-19000113.9I220 L293 Y294 A295 M299I220-W297 HydrophobicContact CB-CZ2 4.24Å; I220-W297 HydrophobicContact CD1-CG 4.29Å; I220-W297 HydrophobicContact CG1-CD2 4.45Å; I220-W297 HydrophobicContact CG1-CZ2 4Å; I220-W297 HydrophobicContact CG2-CD2 3.74Å; I220-W297 HydrophobicContact CG2-CE3 3.87Å; I220-W297 HydrophobicContact CG2-CG 4.37Å; I220-W297 HydrophobicContact CG2-CH2 3.92Å; I220-W297 HydrophobicContact CG2-CZ2 3.78Å; I220-W297 HydrophobicContact CG2-CZ3 3.95Å; L293-W297 HydrophobicContact CB-CH2 4.19Å; L293-W297 HydrophobicContact CB-CZ2 3.94Å; L293-W297 VanDerWaalsContact O-CG 3.24Å; L293-W297 PolarHBondContact O-N 2.89Å; Y294-W297 AromaticContact CD1-CE3 3.71Å; Y294-W297 HydrophobicContact CD1-CE3 3.71Å; Y294-W297 AromaticContact CD1-CZ3 3.56Å; Y294-W297 HydrophobicContact CD1-CZ3 3.56Å; Y294-W297 HydrophobicContact CE1-CE3 4.28Å; Y294-W297 AromaticContact CE1-CZ3 3.72Å; Y294-W297 HydrophobicContact CE1-CZ3 3.72Å; Y294-W297 PolarHBondContact O-N 2.64Å; A295-W297 PolarHBondContact O-N 2Å; A295-W297 VanDerWaalsContact O-N 3.16Å; W297-M299 VanDerWaalsContact C-N 3.26Å; W297-M299 HydrophobicContact CB-CG 4.2Å; W297-M299 HydrophobicContact CE3-SD 4.11Å; W297-M299 PolarHBondContact O-N 3.4Å
298G67.3Low71.6Confident42 Ų4274.4 Ų74.443%0.43340%0.401SS..THydrogen-bonded Turntrans71.217.4-178.600000113.9Y294 A295 T296 C300 Q301Y294-G298 PolarHBondContact O-N 2.96Å; A295-G298 PolarHBondContact O-N 2.73Å; T296-G298 VanDerWaalsContact C-N 3.34Å; G298-C300 PolarHBondContact O-N 3.12Å; G298-Q301 PolarHBondContact O-N 3.48Å
299M71.8Confident72.5Confident46 Ų4671.3 Ų71.323%0.22739%0.389CS..THydrogen-bonded Turntrans-67.1-15.8177.8-62.1-169.474.300112.9Y294 W297 Q301 N304 M308Y294-M299 HydrophobicContact CD1-SD 3.59Å; Y294-M299 VanDerWaalsContact CD1-SD 3.59Å; Y294-M299 HydrophobicContact CD2-SD 4.5Å; Y294-M299 HydrophobicContact CE1-SD 4.15Å; Y294-M299 HydrophobicContact CG-SD 3.77Å; Y294-M299 WeakPolarHBondContact O-CB 3.39Å; Y294-M299 PolarHBondContact O-N 2.49Å; W297-M299 VanDerWaalsContact C-N 3.26Å; W297-M299 HydrophobicContact CB-CG 4.2Å; W297-M299 HydrophobicContact CE3-SD 4.11Å; W297-M299 PolarHBondContact O-N 3.4Å; M299-Q301 PolarHBondContact O-N 2.84Å; M299-N304 HydrophobicContact CB-CB 4.48Å; M299-N304 WeakPolarHBondContact O-CB 3.45Å; M299-M308 HydrophobicContact CB-CG 4.07Å; M299-M308 HydrophobicContact CB-SD 4.13Å; M299-M308 VanDerWaalsContact O-CG 3.23Å; M299-M308 WeakPolarHBondContact O-CG 3.21Å
300C80.5Confident73.2Confident18 Ų1874.6 Ų74.612%0.12239%0.394CS..THydrogen-bonded Turntrans-69.14.7176.8-49.90000114A295 G298 C316 F318A295-C300 WeakPolarHBondContact CA-SG 3.15Å; G298-C300 PolarHBondContact O-N 3.12Å; C300-C316 VanDerWaalsContact CA-SG 3.59Å; C300-C316 HydrophobicContact CB-CB 3.49Å; C300-C316 VanDerWaalsContact CB-CB 3.49Å; C300-C316 WeakPolarHBondContact CB-SG 2.97Å; C300-C316 WeakPolarHBondContact SG-CA 3Å; C300-C316 WeakPolarHBondContact SG-CB 3.3Å; C300-C316 CovalentContact SG-SG 2.02Å; C300-C316 PolarHBondContact SG-SG 3.5Å; C300-F318 HydrophobicContact CB-CE2 4.36Å; C300-F318 HydrophobicContact CB-CZ 4.13Å; C300-F318 WeakPolarHBondContact O-CZ 3.11Å
301Q75.3Confident73.9Confident149 Ų14972 Ų7270%0.69639%0.386SS*.SBendtrans-133170.4-177.4-62.2-177.8-300111.2G298 M299G298-Q301 PolarHBondContact O-N 3.48Å; M299-Q301 PolarHBondContact O-N 2.84Å
302G73.2Confident74.4Confident65 Ų6572 Ų7267%0.6739%0.386SS*.G310 helixtrans62.1-143.2177.800000113.3N304 K305G302-N304 PolarHBondContact O-N 3.29Å; G302-N304 VanDerWaalsContact O-N 3.15Å; G302-K305 VanDerWaalsContact O-CB 3.24Å; G302-K305 WeakPolarHBondContact O-CB 3.21Å; G302-K305 PolarHBondContact O-N 3.19Å; G302-K305 VanDerWaalsContact O-N 3.12Å
303H66.4Low74.9Confident187 Ų18767.5 Ų67.587%0.86637%0.367SS*.G310 helixtrans-60.2-25.5-176.1-174.5-78.4000113.7
304N63.1Low76.4Confident64 Ų6472 Ų7234%0.34238%0.382SS..G310 helixtrans-86.9-10.5-178-65.8-32.4000113.2M299 G302 A306 F307 M308M299-N304 HydrophobicContact CB-CB 4.48Å; M299-N304 WeakPolarHBondContact O-CB 3.45Å; G302-N304 PolarHBondContact O-N 3.29Å; G302-N304 VanDerWaalsContact O-N 3.15Å; N304-A306 PolarHBondContact O-N 2.74Å; N304-F307 PolarHBondContact O-N 2.99Å; N304-F307 VanDerWaalsContact O-N 3.12Å; N304-M308 PolarHBondContact O-N 2.93Å
305K80.7Confident77.1Confident100 Ų10071.4 Ų71.444%0.43538%0.383SS..Hα-helixtrans-50.5-52.8-175179177170-1790112.3G302 F307 M308 E309 F318G302-K305 VanDerWaalsContact O-CB 3.24Å; G302-K305 WeakPolarHBondContact O-CB 3.21Å; G302-K305 PolarHBondContact O-N 3.19Å; G302-K305 VanDerWaalsContact O-N 3.12Å; K305-F307 VanDerWaalsContact C-N 3.32Å; K305-F307 PolarHBondContact O-N 3.43Å; K305-M308 CarbonylContact O-C 3.39Å; K305-M308 PolarHBondContact O-N 2.99Å; K305-M308 VanDerWaalsContact O-N 3.15Å; K305-E309 WeakPolarHBondContact CE-OE1 3.48Å; K305-E309 HydrophobicContact CG-CG 4.37Å; K305-E309 IonicContact NZ-OE1 3.82Å; K305-E309 WeakPolarHBondContact O-CG 3.43Å; K305-E309 PolarHBondContact O-N 3.04Å; K305-F318 HydrophobicContact CG-CE1 4.1Å; K305-F318 HydrophobicContact CG-CZ 3.85Å
306A77.9Confident77.8Confident73 Ų7370.7 Ų70.760%0.60338%0.376SS*.Hα-helixtrans-62.3-36.1-177.400000113.4N304N304-A306 PolarHBondContact O-N 2.74Å
307F74.8Confident78.9Confident112 Ų11271.3 Ų71.349%0.49138%0.375SS..Hα-helixtrans-71.2-42.4175.6175.7-109.6000111.2N304 K305 K310 V311N304-F307 PolarHBondContact O-N 2.99Å; N304-F307 VanDerWaalsContact O-N 3.12Å; K305-F307 VanDerWaalsContact C-N 3.32Å; K305-F307 PolarHBondContact O-N 3.43Å; F307-K310 PolarHBondContact O-N 3.41Å; F307-V311 HydrophobicContact CD2-CG2 3.97Å; F307-V311 HydrophobicContact CE1-CG2 4.32Å; F307-V311 HydrophobicContact CE2-CG2 3.54Å; F307-V311 HydrophobicContact CZ-CB 4.39Å; F307-V311 HydrophobicContact CZ-CG2 3.72Å; F307-V311 WeakPolarHBondContact O-CG2 3.28Å; F307-V311 PolarHBondContact O-N 3.44Å
308M80.9Confident80.4Confident0 Ų070.4 Ų70.40%037%0.373CS..Hα-helixtrans-68.3-33177.2-71.7-63.9103.700113.2Y294 M299 N304 K305 K310 V311 C312 F318Y294-M308 HydrophobicContact CD2-CE 3.67Å; Y294-M308 HydrophobicContact CD2-SD 3.79Å; Y294-M308 HydrophobicContact CE2-CE 4.09Å; Y294-M308 HydrophobicContact CG-CE 4.49Å; Y294-M308 HydrophobicContact CG-SD 4.23Å; M299-M308 HydrophobicContact CB-CG 4.07Å; M299-M308 HydrophobicContact CB-SD 4.13Å; M299-M308 VanDerWaalsContact O-CG 3.23Å; M299-M308 WeakPolarHBondContact O-CG 3.21Å; N304-M308 PolarHBondContact O-N 2.93Å; K305-M308 CarbonylContact O-C 3.39Å; K305-M308 PolarHBondContact O-N 2.99Å; K305-M308 VanDerWaalsContact O-N 3.15Å; M308-K310 PolarHBondContact O-N 2Å; M308-V311 PolarHBondContact O-N 3.32Å; M308-C312 CarbonylContact O-C 3.45Å; M308-C312 VanDerWaalsContact O-CA 3.32Å; M308-C312 WeakPolarHBondContact O-CA 3.39Å; M308-C312 PolarHBondContact O-N 3.09Å; M308-C312 HydrophobicContact SD-CB 4Å; M308-F318 HydrophobicContact CB-CE2 3.81Å
309E85.6Confident81.3Confident82 Ų8270.1 Ų70.138%0.38336%0.364SS..Hα-helixtrans-58-37.7171.9-80.7174.7171.200111.8K305 P313 F318K305-E309 WeakPolarHBondContact CE-OE1 3.48Å; K305-E309 HydrophobicContact CG-CG 4.37Å; K305-E309 IonicContact NZ-OE1 3.82Å; K305-E309 WeakPolarHBondContact O-CG 3.43Å; K305-E309 PolarHBondContact O-N 3.04Å; E309-P313 WeakPolarHBondContact O-CB 3.5Å; E309-F318 HydrophobicContact CB-CD2 4.04Å; E309-F318 HydrophobicContact CB-CE2 4.19Å; E309-F318 HydrophobicContact CB-CG 4.37Å; E309-F318 HydrophobicContact CG-CB 4.21Å; E309-F318 HydrophobicContact CG-CD1 3.65Å; E309-F318 HydrophobicContact CG-CD2 3.49Å; E309-F318 VanDerWaalsContact CG-CD2 3.49Å; E309-F318 HydrophobicContact CG-CE1 3.71Å; E309-F318 HydrophobicContact CG-CE2 3.51Å; E309-F318 HydrophobicContact CG-CG 3.53Å; E309-F318 HydrophobicContact CG-CZ 3.62Å
310K83.1Confident81.7Confident175 Ų17573.9 Ų73.976%0.76139%0.389SS*.Hα-helixtrans-81.2-41179.1-171174.8-179.6178.30112.9F307 M308F307-K310 PolarHBondContact O-N 3.41Å; M308-K310 PolarHBondContact O-N 2Å
311V81.5Confident80.7Confident15 Ų1578.4 Ų78.49%0.09142%0.416CS..Hα-helixtrans-95.1-39.3-169.2179.40000112.8S284 F287 F307 M308S284-V311 WeakPolarHBondContact CB-O 3.06Å; S284-V311 PolarHBondContact N-O 3.28Å; S284-V311 PolarHBondContact OG-O 3.17Å; F287-V311 HydrophobicContact CB-CG1 4.1Å; F287-V311 HydrophobicContact CD1-CG1 3.59Å; F287-V311 HydrophobicContact CD2-CG1 4.19Å; F287-V311 HydrophobicContact CE1-CG1 3.94Å; F287-V311 HydrophobicContact CG-CG1 3.72Å; F287-V311 HydrophobicContact CZ-CG1 4.43Å; F307-V311 HydrophobicContact CD2-CG2 3.97Å; F307-V311 HydrophobicContact CE1-CG2 4.32Å; F307-V311 HydrophobicContact CE2-CG2 3.54Å; F307-V311 HydrophobicContact CZ-CB 4.39Å; F307-V311 HydrophobicContact CZ-CG2 3.72Å; F307-V311 WeakPolarHBondContact O-CG2 3.28Å; F307-V311 PolarHBondContact O-N 3.44Å; M308-V311 PolarHBondContact O-N 3.32Å
312C86.8Confident79.6Confident0 Ų081 Ų810%043%0.425CS..  trans-124.944.8-173.9-60.60000113.1D283 C291 M308 R314 S315 C316D283-C312 WeakPolarHBondContact OD1-CA 3.04Å; C291-C312 WeakPolarHBondContact CA-SG 3.35Å; C291-C312 HydrophobicContact CB-CB 3.51Å; C291-C312 WeakPolarHBondContact CB-SG 3.46Å; C291-C312 WeakPolarHBondContact SG-CA 2.94Å; C291-C312 WeakPolarHBondContact SG-CB 3.23Å; C291-C312 CovalentContact SG-SG 2.03Å; C291-C312 PolarHBondContact SG-SG 3.32Å; M308-C312 CarbonylContact O-C 3.45Å; M308-C312 VanDerWaalsContact O-CA 3.32Å; M308-C312 WeakPolarHBondContact O-CA 3.39Å; M308-C312 PolarHBondContact O-N 3.09Å; M308-C312 HydrophobicContact SD-CB 4Å; C312-R314 PolarHBondContact O-N 2.93Å; C312-R314 VanDerWaalsContact O-N 3.16Å; C312-S315 PolarHBondContact O-N 3.02Å; C312-C316 WeakPolarHBondContact O-CB 3.37Å; C312-C316 PolarHBondContact O-N 3.38Å
313P91.8Very high78.5Confident22 Ų2281.3 Ų81.314%0.14343%0.428CS..THydrogen-bonded Turntrans-59-31.7-173.724.2-35.3000113.1A282 E309 N317 F318 C319A282-P313 VanDerWaalsContact O-CG 3.3Å; A282-P313 WeakPolarHBondContact O-CG 3.49Å; E309-P313 WeakPolarHBondContact O-CB 3.5Å; P313-N317 PolarHBondContact O-N 3.13Å; P313-F318 HydrophobicContact CB-CB 4.37Å; P313-F318 PolarHBondContact O-N 3.03Å; P313-C319 PolarHBondContact O-N 3.45Å; P313-C319 PolarHBondContact O-SG 3.15Å
314R90.1Very high77.3Confident125 Ų12582.5 Ų82.547%0.47245%0.449SS..THydrogen-bonded Turntrans-79.4-53.7-179.8-176.1-175.1175.392.73.5111.3D283 C312 C316 N317 C319D283-R314 WeakPolarHBondContact OD1-CA 3.32Å; D283-R314 WeakPolarHBondContact OD1-CB 3.22Å; D283-R314 PolarHBondContact OD1-N 3.08Å; C312-R314 PolarHBondContact O-N 2.93Å; C312-R314 VanDerWaalsContact O-N 3.16Å; R314-C316 PolarHBondContact O-N 3.05Å; R314-N317 PolarHBondContact O-N 2.71Å; R314-C319 VanDerWaalsContact CA-SG 3.54Å
315S88.3Confident78Confident22 Ų2283.5 Ų83.515%0.15446%0.455CS..THydrogen-bonded Turntrans-63-29-179.6-70.40000112.5D283 C291 Q292 A295 C312D283-S315 PolarHBondContact OD1-N 2.9Å; D283-S315 WeakPolarHBondContact OD2-CB 3.39Å; D283-S315 PolarHBondContact OD2-N 3.05Å; D283-S315 PolarHBondContact OD2-OG 2.87Å; C291-S315 VanDerWaalsContact C-OG 3.24Å; C291-S315 VanDerWaalsContact CB-OG 3.3Å; C291-S315 WeakPolarHBondContact CB-OG 3.25Å; C291-S315 VanDerWaalsContact O-CB 3.25Å; C291-S315 WeakPolarHBondContact O-CB 3.49Å; Q292-S315 PolarHBondContact N-OG 3Å; Q292-S315 VanDerWaalsContact N-OG 3.14Å; A295-S315 WeakPolarHBondContact CB-O 3.28Å; C312-S315 PolarHBondContact O-N 3.02Å
316C88.1Confident77.8Confident12 Ų1282.6 Ų82.68%0.08146%0.456CS..THydrogen-bonded Turntrans-90.46.2176.4-74.90000115C300 C312 R314 F318C300-C316 VanDerWaalsContact CA-SG 3.59Å; C300-C316 HydrophobicContact CB-CB 3.49Å; C300-C316 VanDerWaalsContact CB-CB 3.49Å; C300-C316 WeakPolarHBondContact CB-SG 2.97Å; C300-C316 WeakPolarHBondContact SG-CA 3Å; C300-C316 WeakPolarHBondContact SG-CB 3.3Å; C300-C316 CovalentContact SG-SG 2.02Å; C300-C316 PolarHBondContact SG-SG 3.5Å; C312-C316 WeakPolarHBondContact O-CB 3.37Å; C312-C316 PolarHBondContact O-N 3.38Å; R314-C316 PolarHBondContact O-N 3.05Å; C316-F318 HydrophobicContact CB-CD2 3.3Å; C316-F318 HydrophobicContact CB-CE2 3.19Å; C316-F318 HydrophobicContact CB-CG 4.21Å; C316-F318 HydrophobicContact CB-CZ 3.99Å; C316-F318 PolarHBondContact O-N 3.1Å
317N90.2Very high77.8Confident123 Ų12383.1 Ų83.166%0.65845%0.447SS*.THydrogen-bonded Turntrans55.631.7-178.7-58.8-35000114.3P313 R314P313-N317 PolarHBondContact O-N 3.13Å; R314-N317 PolarHBondContact O-N 2.71Å
318F90.1Very high78Confident46 Ų4681.4 Ų81.420%0.20245%0.445CS..  trans-82.6-0.9172-61-57000113.3C300 K305 M308 E309 P313 C316 V320C300-F318 HydrophobicContact CB-CE2 4.36Å; C300-F318 HydrophobicContact CB-CZ 4.13Å; C300-F318 WeakPolarHBondContact O-CZ 3.11Å; K305-F318 HydrophobicContact CG-CE1 4.1Å; K305-F318 HydrophobicContact CG-CZ 3.85Å; M308-F318 HydrophobicContact CB-CE2 3.81Å; E309-F318 HydrophobicContact CB-CD2 4.04Å; E309-F318 HydrophobicContact CB-CE2 4.19Å; E309-F318 HydrophobicContact CB-CG 4.37Å; E309-F318 HydrophobicContact CG-CB 4.21Å; E309-F318 HydrophobicContact CG-CD1 3.65Å; E309-F318 HydrophobicContact CG-CD2 3.49Å; E309-F318 VanDerWaalsContact CG-CD2 3.49Å; E309-F318 HydrophobicContact CG-CE1 3.71Å; E309-F318 HydrophobicContact CG-CE2 3.51Å; E309-F318 HydrophobicContact CG-CG 3.53Å; E309-F318 HydrophobicContact CG-CZ 3.62Å; P313-F318 HydrophobicContact CB-CB 4.37Å; P313-F318 PolarHBondContact O-N 3.03Å; C316-F318 HydrophobicContact CB-CD2 3.3Å; C316-F318 HydrophobicContact CB-CE2 3.19Å; C316-F318 HydrophobicContact CB-CG 4.21Å; C316-F318 HydrophobicContact CB-CZ 3.99Å; C316-F318 PolarHBondContact O-N 3.1Å; F318-V320 VanDerWaalsContact C-N 3.27Å; F318-V320 WeakPolarHBondContact O-CG2 2.93Å; F318-V320 PolarHBondContact O-N 3.04Å
319C87.9Confident77.8Confident36 Ų3686.5 Ų86.524%0.24347%0.473CS..  trans-67.481.2173.8-57.80000111.1V278 C281 P313 R314V278-C319 HydrophobicContact CB-CB 4.37Å; V278-C319 HydrophobicContact CG2-CB 4.13Å; C281-C319 HydrophobicContact CB-CB 3.69Å; C281-C319 WeakPolarHBondContact CB-SG 3.14Å; C281-C319 VanDerWaalsContact SG-CA 3.5Å; C281-C319 WeakPolarHBondContact SG-CB 2.93Å; C281-C319 CovalentContact SG-SG 2.02Å; C281-C319 PolarHBondContact SG-SG 2.98Å; P313-C319 PolarHBondContact O-N 3.45Å; P313-C319 PolarHBondContact O-SG 3.15Å; R314-C319 VanDerWaalsContact CA-SG 3.54Å
320V79.2Confident77.3Confident126 Ų12686.8 Ų86.876%0.76448%0.479SS*.  trans-90.2134.7170.8-93.50000111.1F318 K322F318-V320 VanDerWaalsContact C-N 3.27Å; F318-V320 WeakPolarHBondContact O-CG2 2.93Å; F318-V320 PolarHBondContact O-N 3.04Å; V320-K322 PolarHBondContact O-N 3.49Å
321V59.2Low76.9Confident113 Ų11380.5 Ų80.569%0.68546%0.458SS*.  trans-71.1118.5169.6-175.40000107.5V278 G323V278-V321 HydrophobicContact CG2-CG2 3.76Å; V321-G323 PolarHBondContact O-N 3.39Å
322K53.2Low76.5Confident202 Ų20285.5 Ų85.588%0.87849%0.487SS*.  trans-66.8104.4165.6-76.8-171.8178-178.30107.1V320 T324V320-K322 PolarHBondContact O-N 3.49Å; K322-T324 PolarHBondContact O-N 2.87Å
323G50.4Low75.7Confident72 Ų7292.7 Ų92.774%0.74253%0.527SS*.  trans-60.7121.316800000108.9V321V321-G323 PolarHBondContact O-N 3.39Å
324T39.7Very low74.2Confident213 Ų21399.1 Ų99.1100%1.30756%0.562SS**  trans-74.10156.549.60000109.6K322K322-T324 PolarHBondContact O-N 2.87Å

Retrieved 324 of 324 residues in 807.4 ms (Link to these results)

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