G4VQM6_SCHMA Loading...

ubiquitinyl hydrolase 1

AlphaFold DB , UniProt , Accession G4VQM6, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 193 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
1M32.7Very low57.7Low244 Ų244116.5 Ų116.5100%1.20263%0.63SS**  0120.90-77.4171.9168.400106.7S3M1-S3 PolarHBondContact O-N 2.81Å
2N29.5Very low60.8Low156 Ų156110 Ų11083%0.83459%0.592SS**  trans-66.3119.8-160.3-60.3-24.8000111.9V4N2-V4 VanDerWaalsContact C-N 3.28Å; N2-V4 PolarHBondContact O-N 3.22Å
3S36.3Very low63.3Low108 Ų108103.4 Ų103.476%0.75556%0.555SS**  trans-68.496.3155.960.70000106.4M1 N5M1-S3 PolarHBondContact O-N 2.81Å; S3-N5 PolarHBondContact O-N 3.36Å
4V42.3Very low65.3Low125 Ų125106.9 Ų106.976%0.75856%0.557SS**  trans-53.5116.8162.9176.20000105.4N2 D6N2-V4 VanDerWaalsContact C-N 3.28Å; N2-V4 PolarHBondContact O-N 3.22Å; V4-D6 VanDerWaalsContact C-N 3.34Å; V4-D6 PolarHBondContact O-N 3.32Å
5N38.7Very low66.3Low132 Ų132103.5 Ų103.571%0.70654%0.537SS*.  trans-53101.9171.7-82.3-18.9000107.4S3 S7S3-N5 PolarHBondContact O-N 3.36Å; N5-S7 PolarHBondContact O-N 2.89Å
6D48.7Very low66.9Low107 Ų107101 Ų10157%0.57253%0.531SS*.  trans-74.941.3164.2-156.611.8000108.4V4 N8 K9V4-D6 VanDerWaalsContact C-N 3.34Å; V4-D6 PolarHBondContact O-N 3.32Å; D6-N8 PolarHBondContact O-N 2.75Å; D6-K9 VanDerWaalsContact CG-CB 3.41Å; D6-K9 PolarHBondContact O-N 3.3Å; D6-K9 WeakPolarHBondContact OD1-CB 3.35Å; D6-K9 WeakPolarHBondContact OD2-CB 3.38Å; D6-K9 WeakPolarHBondContact OD2-CD 3.29Å
7S56.3Low67.5Low91 Ų91103.4 Ų103.464%0.63654%0.536SS*.THydrogen-bonded Turntrans-65-4-176.845.40000112.2N5N5-S7 PolarHBondContact O-N 2.89Å
8N73.4Confident67.9Low81 Ų81102.4 Ų102.443%0.43353%0.53SS..THydrogen-bonded Turntrans-104.3-3173.9-142.123.3000114.7D6 H132 D133D6-N8 PolarHBondContact O-N 2.75Å; N8-H132 PolarHBondContact O-CD2 2.65Å; N8-H132 VanDerWaalsContact O-CD2 3.29Å; N8-H132 PolarHBondContact O-NE2 2.77Å; N8-D133 PolarHBondContact ND2-OD1 3.05Å; N8-D133 PolarHBondContact OD1-N 3.42Å; N8-D133 PolarHBondContact OD1-OD1 3.17Å
9K88Confident68.6Low148 Ų14897.9 Ų97.964%0.64351%0.506SS*.  trans-111.2110.8179.9-165.4-178.4-177.6-1790111.4D6 Y11D6-K9 VanDerWaalsContact CG-CB 3.41Å; D6-K9 PolarHBondContact O-N 3.3Å; D6-K9 WeakPolarHBondContact OD1-CB 3.35Å; D6-K9 WeakPolarHBondContact OD2-CB 3.38Å; D6-K9 WeakPolarHBondContact OD2-CD 3.29Å; K9-Y11 PolarHBondContact O-N 3Å
10I93.4Very high69.6Low27 Ų2793.2 Ų93.214%0.13848%0.482CS..  trans-70.2124.8173.5-63.6172.8000109.4L130 H132 F139 L141 P148I10-L130 HydrophobicContact CD1-CD1 4.41Å; I10-L130 HydrophobicContact CG1-CD1 4.3Å; I10-L130 HydrophobicContact CG2-CD1 3.81Å; I10-H132 HydrophobicContact CD1-CB 4.18Å; I10-F139 HydrophobicContact CD1-CD1 3.54Å; I10-F139 HydrophobicContact CD1-CD2 3.94Å; I10-F139 HydrophobicContact CD1-CE1 3.14Å; I10-F139 HydrophobicContact CD1-CE2 3.6Å; I10-F139 HydrophobicContact CD1-CG 3.91Å; I10-F139 HydrophobicContact CD1-CZ 3.19Å; I10-L141 HydrophobicContact CG2-CD2 3.9Å; I10-P148 HydrophobicContact CB-CG 4.1Å; I10-P148 HydrophobicContact CG2-CB 3.98Å; I10-P148 HydrophobicContact CG2-CG 3.5Å
11Y95.6Very high70.5Confident63 Ų6388.8 Ų88.825%0.24746%0.459CS..  trans-68.3130.3173.6-178.5-92.9000110.2K9 E13 N26 Q30 K32K9-Y11 PolarHBondContact O-N 3Å; Y11-E13 HydrophobicContact CE1-CG 3.63Å; Y11-E13 VanDerWaalsContact OH-CD 3.27Å; Y11-E13 WeakPolarHBondContact OH-CG 3.48Å; Y11-E13 PolarHBondContact OH-OE1 3.31Å; Y11-N26 HydrophobicContact CE1-CB 4.1Å; Y11-Q30 VanDerWaalsContact CB-O 3.31Å; Y11-Q30 WeakPolarHBondContact CB-O 3.48Å; Y11-Q30 PolarHBondContact O-NE2 2.83Å; Y11-Q30 PolarHBondContact O-OE1 3.33Å; Y11-K32 VanDerWaalsContact OH-CB 3.3Å; Y11-K32 WeakPolarHBondContact OH-CB 2.81Å
12H94.8Very high73.4Confident38 Ų3877.8 Ų77.818%0.17641%0.405CS..  trans-150.3113-179.4-170.267.2000112.3D142 L145 P148H12-D142 PolarHBondContact CE1-O 3.3Å; H12-D142 VanDerWaalsContact CE1-O 3.23Å; H12-L145 PolarHBondContact NE2-O 3.18Å; H12-L145 VanDerWaalsContact NE2-O 3.13Å; H12-P148 HydrophobicContact CB-CG 3.68Å
13E93.8Very high76.5Confident24 Ų2471 Ų7111%0.11237%0.368CS..PPolyproline II helixtrans-85.9129.3167.9-66.5-174.9-174.600111Y11 H23 N26 N27 S143Y11-E13 HydrophobicContact CE1-CG 3.63Å; Y11-E13 VanDerWaalsContact OH-CD 3.27Å; Y11-E13 WeakPolarHBondContact OH-CG 3.48Å; Y11-E13 PolarHBondContact OH-OE1 3.31Å; E13-H23 HydrophobicContact CB-CB 4.18Å; E13-H23 IonicContact OE2-CE1 3.91Å; E13-H23 IonicContact OE2-CG 2.72Å; E13-H23 IonicContact OE2-ND1 3.64Å; E13-H23 PolarHBondContact OE2-ND1 3.47Å; E13-N26 HydrophobicContact CG-CB 4.43Å; E13-N26 WeakPolarHBondContact OE1-CB 3.49Å; E13-N26 PolarHBondContact OE1-ND2 3.29Å; E13-N26 PolarHBondContact OE2-ND2 3.01Å; E13-N27 WeakPolarHBondContact CB-OD1 3.16Å; E13-N27 PolarHBondContact N-OD1 3.26Å; E13-N27 PolarHBondContact O-ND2 3.46Å; E13-S143 WeakPolarHBondContact O-CA 3.33Å; E13-S143 WeakPolarHBondContact O-CB 3.19Å
14R90.4Very high79.3Confident153 Ų15366 Ų6658%0.57733%0.333SS*.PPolyproline II helixtrans-88.9143.3171.5-65.1179.764.4-169.4-0110.5S16 S143R14-S16 PolarHBondContact O-N 3.2Å; R14-S143 CarbonylContact C-O 3.54Å; R14-S143 VanDerWaalsContact CA-O 3.3Å; R14-S143 WeakPolarHBondContact CA-O 3.39Å
15Q81.3Confident81.8Confident56 Ų5660 Ų6026%0.26230%0.297SS..PPolyproline II helixtrans-62.6128.9-172.7-170.6169.8-8.600111.2K17 S143 K144Q15-K17 PolarHBondContact NE2-O 2.62Å; Q15-S143 WeakPolarHBondContact CB-OG 3.01Å; Q15-S143 PolarHBondContact N-O 3.23Å; Q15-K144 VanDerWaalsContact OE1-CG 3.27Å
16S74.6Confident84.6Confident63 Ų6353.8 Ų53.844%0.44126%0.263SS..  trans-113.3133.7160.7-172.70000109.3R14 M18 F19 H23R14-S16 PolarHBondContact O-N 3.2Å; S16-M18 PolarHBondContact O-N 3.38Å; S16-F19 WeakPolarHBondContact O-CB 3.14Å; S16-F19 WeakPolarHBondContact O-CD2 3.36Å; S16-F19 PolarHBondContact O-N 3.29Å; S16-H23 PolarHBondContact N-NE2 2.6Å; S16-H23 VanDerWaalsContact N-NE2 3.11Å
17K77.2Confident86.9Confident141 Ų14148.7 Ų48.761%0.61324%0.236SC*.THydrogen-bonded Turntrans52.7-136.7177.7-55.1-179.1-177.9176.20112.3Q15 F19Q15-K17 PolarHBondContact NE2-O 2.62Å; K17-F19 HydrophobicContact CB-CD2 4.13Å; K17-F19 HydrophobicContact CB-CE2 3.97Å; K17-F19 HydrophobicContact CB-CZ 4.47Å; K17-F19 HydrophobicContact CD-CE2 3.85Å; K17-F19 HydrophobicContact CD-CZ 4.19Å; K17-F19 HydrophobicContact CG-CE2 4.28Å
18M75.2Confident88.8Confident87 Ų8744.3 Ų44.343%0.42921%0.206SC..BIsolated β-bridgetrans-101.830.1179-52.4179.4-175.100111.9S16 C20 L61 N63S16-M18 PolarHBondContact O-N 3.38Å; M18-C20 VanDerWaalsContact C-N 3.25Å; M18-C20 PolarHBondContact O-N 3.45Å; M18-L61 WeakPolarHBondContact CB-O 3.3Å; M18-L61 PolarHBondContact N-O 2.55Å; M18-N63 HydrophobicContact CB-CB 4.39Å; M18-N63 PolarHBondContact O-N 2.94Å
19F81.8Confident89.9Confident16 Ų1641.4 Ų41.47%0.0719%0.189CC..  trans-88.127.9-178.4-56.1-48.7000113.6S16 K17 A21 L22 H23 K36 L61 Y64S16-F19 WeakPolarHBondContact O-CB 3.14Å; S16-F19 WeakPolarHBondContact O-CD2 3.36Å; S16-F19 PolarHBondContact O-N 3.29Å; K17-F19 HydrophobicContact CB-CD2 4.13Å; K17-F19 HydrophobicContact CB-CE2 3.97Å; K17-F19 HydrophobicContact CB-CZ 4.47Å; K17-F19 HydrophobicContact CD-CE2 3.85Å; K17-F19 HydrophobicContact CD-CZ 4.19Å; K17-F19 HydrophobicContact CG-CE2 4.28Å; F19-A21 PolarHBondContact O-N 2.83Å; F19-L22 HydrophobicContact CB-CB 4.04Å; F19-L22 HydrophobicContact CB-CD2 4.19Å; F19-L22 VanDerWaalsContact O-CB 3.3Å; F19-L22 WeakPolarHBondContact O-CB 3.35Å; F19-L22 PolarHBondContact O-N 3.07Å; F19-H23 PolarHBondContact O-CD2 3.39Å; F19-H23 PolarHBondContact O-N 3.41Å; F19-H23 VanDerWaalsContact O-N 3.08Å; F19-K36 HydrophobicContact CE1-CD 3.82Å; F19-K36 HydrophobicContact CE1-CG 3.84Å; F19-K36 HydrophobicContact CE2-CD 4.29Å; F19-K36 HydrophobicContact CZ-CD 3.49Å; F19-K36 VanDerWaalsContact CZ-CD 3.49Å; F19-K36 VanDerWaalsContact CZ-CE 3.42Å; F19-K36 HydrophobicContact CZ-CG 4Å; F19-L61 VanDerWaalsContact CE1-C 3.49Å; F19-L61 WeakPolarHBondContact CE1-O 3.36Å; F19-Y64 HydrophobicContact CD1-CE2 4.11Å
20C87.8Confident90.3Very high4 Ų436.2 Ų36.23%0.02717%0.167CC..Hα-helixtrans-53.7-38.3-179.248.50000112.9M18 H23 A24 S122 W124M18-C20 VanDerWaalsContact C-N 3.25Å; M18-C20 PolarHBondContact O-N 3.45Å; C20-H23 PolarHBondContact O-N 3.16Å; C20-A24 VanDerWaalsContact O-CB 3.22Å; C20-A24 WeakPolarHBondContact O-CB 3.49Å; C20-A24 PolarHBondContact O-N 3.21Å; C20-S122 PolarHBondContact SG-O 3.44Å; C20-W124 HydrophobicContact CB-CB 4.44Å
21A89.6Confident90.4Very high1 Ų139.5 Ų39.51%0.00819%0.185CC..Hα-helixtrans-62.6-42.9175.200000113F19 A24 L25 Y64 L69 W124F19-A21 PolarHBondContact O-N 2.83Å; A21-A24 PolarHBondContact O-N 3.42Å; A21-L25 WeakPolarHBondContact O-CG 3.47Å; A21-L25 PolarHBondContact O-N 2.8Å; A21-Y64 HydrophobicContact CB-CD2 4.19Å; A21-L69 HydrophobicContact CB-CD1 4.37Å; A21-W124 HydrophobicContact CB-CG 4.01Å
22L93.1Very high90.3Very high13 Ų1343.3 Ų43.37%0.06820%0.203CC..Hα-helixtrans-58.9-51.7176.8178.372.6000110.7F19 A24 L25 N26 F34 S35 L39F19-L22 HydrophobicContact CB-CB 4.04Å; F19-L22 HydrophobicContact CB-CD2 4.19Å; F19-L22 VanDerWaalsContact O-CB 3.3Å; F19-L22 WeakPolarHBondContact O-CB 3.35Å; F19-L22 PolarHBondContact O-N 3.07Å; L22-A24 VanDerWaalsContact C-N 3.34Å; L22-L25 PolarHBondContact O-N 3.37Å; L22-N26 PolarHBondContact O-N 3.45Å; L22-F34 HydrophobicContact CD1-CB 3.62Å; L22-S35 VanDerWaalsContact CD1-C 3.47Å; L22-L39 HydrophobicContact CB-CD1 3.74Å; L22-L39 HydrophobicContact CD1-CD1 3.62Å; L22-L39 HydrophobicContact CD1-CG 3.94Å; L22-L39 HydrophobicContact CG-CD1 4.32Å
23H93.7Very high90.2Very high14 Ų1445.2 Ų45.27%0.06521%0.214CC..Hα-helixtrans-68-37.2-178-58.2-53.3000111.2E13 S16 F19 C20 L25 N26 N27 S143E13-H23 HydrophobicContact CB-CB 4.18Å; E13-H23 IonicContact OE2-CE1 3.91Å; E13-H23 IonicContact OE2-CG 2.72Å; E13-H23 IonicContact OE2-ND1 3.64Å; E13-H23 PolarHBondContact OE2-ND1 3.47Å; S16-H23 PolarHBondContact N-NE2 2.6Å; S16-H23 VanDerWaalsContact N-NE2 3.11Å; F19-H23 PolarHBondContact O-CD2 3.39Å; F19-H23 PolarHBondContact O-N 3.41Å; F19-H23 VanDerWaalsContact O-N 3.08Å; C20-H23 PolarHBondContact O-N 3.16Å; H23-L25 VanDerWaalsContact C-N 3.35Å; H23-L25 PolarHBondContact O-N 3.45Å; H23-N26 PolarHBondContact O-N 2.82Å; H23-N27 WeakPolarHBondContact O-CB 3.49Å; H23-N27 PolarHBondContact O-N 3.21Å; H23-N27 PolarHBondContact O-ND2 3.28Å; H23-N27 PolarHBondContact O-OD1 3.06Å; H23-S143 VanDerWaalsContact CB-CB 3.48Å
24A94.8Very high90.2Very high1 Ų144.3 Ų44.31%0.00821%0.209CC..Hα-helixtrans-60.1-44.1174.100000111.6C20 A21 L22 V28 W124C20-A24 VanDerWaalsContact O-CB 3.22Å; C20-A24 WeakPolarHBondContact O-CB 3.49Å; C20-A24 PolarHBondContact O-N 3.21Å; A21-A24 PolarHBondContact O-N 3.42Å; L22-A24 VanDerWaalsContact C-N 3.34Å; A24-V28 WeakPolarHBondContact O-CB 3.4Å; A24-V28 VanDerWaalsContact O-CG2 3.26Å; A24-V28 WeakPolarHBondContact O-CG2 3.29Å; A24-V28 PolarHBondContact O-N 3.43Å; A24-W124 HydrophobicContact CB-CB 3.85Å
25L95.6Very high90.3Very high1 Ų139.6 Ų39.61%0.00520%0.2CC..Hα-helixtrans-60.7-56.5174.7-72.6168.6000111.2A21 L22 H23 N27 V28 F29 F34 L39 L69 A72 L73A21-L25 WeakPolarHBondContact O-CG 3.47Å; A21-L25 PolarHBondContact O-N 2.8Å; L22-L25 PolarHBondContact O-N 3.37Å; H23-L25 VanDerWaalsContact C-N 3.35Å; H23-L25 PolarHBondContact O-N 3.45Å; L25-N27 VanDerWaalsContact C-N 3.28Å; L25-N27 PolarHBondContact O-N 2.93Å; L25-V28 PolarHBondContact O-N 3.27Å; L25-V28 VanDerWaalsContact O-N 3.14Å; L25-F29 HydrophobicContact CD2-CE2 4.5Å; L25-F29 VanDerWaalsContact O-CD2 3.27Å; L25-F29 WeakPolarHBondContact O-CD2 3.45Å; L25-F29 PolarHBondContact O-N 3Å; L25-F34 HydrophobicContact CB-CD2 3.6Å; L25-F34 HydrophobicContact CB-CE2 3.96Å; L25-F34 HydrophobicContact CB-CG 4.47Å; L25-F34 HydrophobicContact CD1-CD2 3.94Å; L25-F34 HydrophobicContact CD1-CE2 4.18Å; L25-F34 HydrophobicContact CD1-CG 4.19Å; L25-F34 HydrophobicContact CD2-CE2 4.32Å; L25-F34 HydrophobicContact CG-CD2 4.29Å; L25-F34 HydrophobicContact CG-CE2 4.39Å; L25-L39 HydrophobicContact CD1-CD1 4.28Å; L25-L39 HydrophobicContact CD1-CD2 4.03Å; L25-L69 HydrophobicContact CD1-CD1 3.96Å; L25-L69 HydrophobicContact CD2-CD1 3.64Å; L25-L69 HydrophobicContact CD2-CG 3.98Å; L25-L69 HydrophobicContact CG-CD1 3.57Å; L25-L69 HydrophobicContact CG-CG 4.4Å; L25-A72 HydrophobicContact CD1-CB 3.76Å; L25-L73 HydrophobicContact CD2-CD1 4.37Å; L25-L73 HydrophobicContact CD2-CD2 3.8Å; L25-L73 HydrophobicContact CD2-CG 3.81Å
26N96.6Very high90.8Very high0 Ų040.5 Ų40.50%020%0.203CC..Hα-helixtrans-60.7-39.4-177-70.8-9000112.1Y11 E13 L22 H23 F29 Q30 D31 I33 F34Y11-N26 HydrophobicContact CE1-CB 4.1Å; E13-N26 HydrophobicContact CG-CB 4.43Å; E13-N26 WeakPolarHBondContact OE1-CB 3.49Å; E13-N26 PolarHBondContact OE1-ND2 3.29Å; E13-N26 PolarHBondContact OE2-ND2 3.01Å; L22-N26 PolarHBondContact O-N 3.45Å; H23-N26 PolarHBondContact O-N 2.82Å; N26-F29 CarbonylContact O-C 3.49Å; N26-F29 PolarHBondContact O-N 3.38Å; N26-Q30 WeakPolarHBondContact O-CA 3.37Å; N26-Q30 PolarHBondContact O-N 3.05Å; N26-D31 CarbonylContact C-O 3.51Å; N26-D31 VanDerWaalsContact CA-O 3.23Å; N26-D31 WeakPolarHBondContact CA-O 3.5Å; N26-D31 VanDerWaalsContact CB-O 3.28Å; N26-D31 WeakPolarHBondContact CB-O 3.44Å; N26-D31 PolarHBondContact O-N 3.24Å; N26-D31 VanDerWaalsContact O-N 3.11Å; N26-D31 VanDerWaalsContact O-O 3.1Å; N26-I33 PolarHBondContact OD1-N 3.34Å; N26-F34 PolarHBondContact ND2-O 2.82Å; N26-F34 WeakPolarHBondContact OD1-CA 3.36Å; N26-F34 WeakPolarHBondContact OD1-CB 3.49Å; N26-F34 PolarHBondContact OD1-N 3.45Å
27N96.9Very high91.5Very high0 Ų044.3 Ų44.30%021%0.214CC..Hα-helixtrans-65.5-45.5175.2-69.7-6000111.6E13 H23 L25 F29 Q30 L141E13-N27 WeakPolarHBondContact CB-OD1 3.16Å; E13-N27 PolarHBondContact N-OD1 3.26Å; E13-N27 PolarHBondContact O-ND2 3.46Å; H23-N27 WeakPolarHBondContact O-CB 3.49Å; H23-N27 PolarHBondContact O-N 3.21Å; H23-N27 PolarHBondContact O-ND2 3.28Å; H23-N27 PolarHBondContact O-OD1 3.06Å; L25-N27 VanDerWaalsContact C-N 3.28Å; L25-N27 PolarHBondContact O-N 2.93Å; N27-F29 VanDerWaalsContact C-N 3.29Å; N27-F29 PolarHBondContact O-N 3.35Å; N27-Q30 PolarHBondContact O-N 2.83Å; N27-Q30 VanDerWaalsContact O-N 3.09Å; N27-Q30 PolarHBondContact O-NE2 3.39Å; N27-L141 HydrophobicContact CB-CB 3.79Å; N27-L141 HydrophobicContact CB-CD1 4.21Å; N27-L141 PolarHBondContact ND2-O 3.49Å; N27-L141 WeakPolarHBondContact O-CD1 3.24Å
28V96.6Very high92.1Very high0 Ų039.2 Ų39.20%020%0.195CC..Hα-helixtrans-62.5-37.9175168.40000110.7A24 L25 Q30 F100 I103 R128 V177A24-V28 WeakPolarHBondContact O-CB 3.4Å; A24-V28 VanDerWaalsContact O-CG2 3.26Å; A24-V28 WeakPolarHBondContact O-CG2 3.29Å; A24-V28 PolarHBondContact O-N 3.43Å; L25-V28 PolarHBondContact O-N 3.27Å; L25-V28 VanDerWaalsContact O-N 3.14Å; V28-Q30 VanDerWaalsContact C-N 3.27Å; V28-Q30 PolarHBondContact O-N 3.29Å; V28-F100 HydrophobicContact CG1-CD1 4.02Å; V28-F100 HydrophobicContact CG1-CE1 3.97Å; V28-I103 HydrophobicContact CG2-CD1 4.46Å; V28-I103 HydrophobicContact CG2-CG1 4Å; V28-R128 WeakPolarHBondContact O-CD 3.48Å; V28-R128 VanDerWaalsContact O-CZ 3.27Å; V28-R128 PolarHBondContact O-NE 3.4Å; V28-R128 PolarHBondContact O-NH1 2.98Å; V28-V177 HydrophobicContact CG1-CG2 4.45Å
29F96.7Very high92.8Very high20 Ų2035.1 Ų35.19%0.08818%0.175CC..Hα-helixtrans-76.3-13.7175.4-80.7-76.6000114.3L25 N26 N27 D31 I33 F34 L73 C76 Y78 F100 R128L25-F29 HydrophobicContact CD2-CE2 4.5Å; L25-F29 VanDerWaalsContact O-CD2 3.27Å; L25-F29 WeakPolarHBondContact O-CD2 3.45Å; L25-F29 PolarHBondContact O-N 3Å; N26-F29 CarbonylContact O-C 3.49Å; N26-F29 PolarHBondContact O-N 3.38Å; N27-F29 VanDerWaalsContact C-N 3.29Å; N27-F29 PolarHBondContact O-N 3.35Å; F29-D31 PolarHBondContact O-N 3.03Å; F29-I33 HydrophobicContact CB-CD1 3.51Å; F29-I33 HydrophobicContact CB-CG1 4.1Å; F29-I33 HydrophobicContact CD1-CD1 3.72Å; F29-I33 HydrophobicContact CD2-CD1 4.43Å; F29-I33 HydrophobicContact CG-CD1 3.64Å; F29-F34 AromaticContact CD2-CE2 3.89Å; F29-F34 HydrophobicContact CD2-CE2 3.89Å; F29-F34 AromaticContact CE2-CE2 3.79Å; F29-F34 HydrophobicContact CE2-CE2 3.79Å; F29-F34 HydrophobicContact CE2-CZ 4.42Å; F29-L73 HydrophobicContact CE2-CD2 3.54Å; F29-L73 HydrophobicContact CZ-CD2 3.73Å; F29-C76 HydrophobicContact CE1-CB 4.3Å; F29-C76 HydrophobicContact CZ-CB 4.03Å; F29-Y78 AromaticContact CE1-CD2 3.67Å; F29-Y78 HydrophobicContact CE1-CD2 3.67Å; F29-Y78 AromaticContact CE1-CE2 3.64Å; F29-Y78 HydrophobicContact CE1-CE2 3.64Å; F29-Y78 HydrophobicContact CE1-CG 4.36Å; F29-Y78 AromaticContact CZ-CD2 3.8Å; F29-Y78 HydrophobicContact CZ-CD2 3.8Å; F29-Y78 HydrophobicContact CZ-CE2 4.26Å; F29-Y78 HydrophobicContact CZ-CG 4.24Å; F29-F100 AromaticContact CD1-CE1 3.55Å; F29-F100 HydrophobicContact CD1-CE1 3.55Å; F29-F100 AromaticContact CD1-CZ 3.65Å; F29-F100 HydrophobicContact CD1-CZ 3.65Å; F29-F100 HydrophobicContact CE1-CD1 4.47Å; F29-F100 AromaticContact CE1-CE1 3.66Å; F29-F100 HydrophobicContact CE1-CE1 3.66Å; F29-F100 AromaticContact CE1-CZ 3.99Å; F29-F100 HydrophobicContact CE1-CZ 3.99Å; F29-F100 HydrophobicContact CG-CE1 4.13Å; F29-F100 HydrophobicContact CG-CZ 4.45Å; F29-F100 HydrophobicContact CZ-CE1 4.31Å; F29-R128 PolarHBondContact O-NH1 3.25Å
30Q96.4Very high93.1Very high38 Ų3835.2 Ų35.218%0.17818%0.176CC..THydrogen-bonded Turntrans59.729.3-172.9-67.8-71.7-69.500113.3Y11 N26 N27 V28 L130Y11-Q30 VanDerWaalsContact CB-O 3.31Å; Y11-Q30 WeakPolarHBondContact CB-O 3.48Å; Y11-Q30 PolarHBondContact O-NE2 2.83Å; Y11-Q30 PolarHBondContact O-OE1 3.33Å; N26-Q30 WeakPolarHBondContact O-CA 3.37Å; N26-Q30 PolarHBondContact O-N 3.05Å; N27-Q30 PolarHBondContact O-N 2.83Å; N27-Q30 VanDerWaalsContact O-N 3.09Å; N27-Q30 PolarHBondContact O-NE2 3.39Å; V28-Q30 VanDerWaalsContact C-N 3.27Å; V28-Q30 PolarHBondContact O-N 3.29Å; Q30-L130 HydrophobicContact CG-CD1 4Å; Q30-L130 HydrophobicContact CG-CD2 3.68Å
31D95.2Very high93.1Very high96 Ų9641.1 Ų41.151%0.51320%0.201SC..SBendtrans-159.7161176.4-164.86.3000110.6N26 F29 I33N26-D31 CarbonylContact C-O 3.51Å; N26-D31 VanDerWaalsContact CA-O 3.23Å; N26-D31 WeakPolarHBondContact CA-O 3.5Å; N26-D31 VanDerWaalsContact CB-O 3.28Å; N26-D31 WeakPolarHBondContact CB-O 3.44Å; N26-D31 PolarHBondContact O-N 3.24Å; N26-D31 VanDerWaalsContact O-N 3.11Å; N26-D31 VanDerWaalsContact O-O 3.1Å; F29-D31 PolarHBondContact O-N 3.03Å; D31-I33 HydrophobicContact CB-CD1 4.49Å; D31-I33 HydrophobicContact CB-CG1 3.96Å; D31-I33 PolarHBondContact O-N 3.47Å
32K93.8Very high93.1Very high144 Ų14441.3 Ų41.363%0.62620%0.202SC*.  trans-79.262.6177.3-162.6176.9179.7179.70111.9Y11Y11-K32 VanDerWaalsContact OH-CB 3.3Å; Y11-K32 WeakPolarHBondContact OH-CB 2.81Å
33I93.8Very high92.8Very high77 Ų7740.7 Ų40.740%0.39520%0.199SC..  trans-76-38.8-176.5-55.2-168000111.5N26 F29 D31N26-I33 PolarHBondContact OD1-N 3.34Å; F29-I33 HydrophobicContact CB-CD1 3.51Å; F29-I33 HydrophobicContact CB-CG1 4.1Å; F29-I33 HydrophobicContact CD1-CD1 3.72Å; F29-I33 HydrophobicContact CD2-CD1 4.43Å; F29-I33 HydrophobicContact CG-CD1 3.64Å; D31-I33 HydrophobicContact CB-CD1 4.49Å; D31-I33 HydrophobicContact CB-CG1 3.96Å; D31-I33 PolarHBondContact O-N 3.47Å
34F93.7Very high92.4Very high6 Ų643.1 Ų43.13%0.02621%0.213CC..  trans-104.2150.2-178.9-58.9-79000111.7L22 L25 N26 F29 L39 A72 C76L22-F34 HydrophobicContact CD1-CB 3.62Å; L25-F34 HydrophobicContact CB-CD2 3.6Å; L25-F34 HydrophobicContact CB-CE2 3.96Å; L25-F34 HydrophobicContact CB-CG 4.47Å; L25-F34 HydrophobicContact CD1-CD2 3.94Å; L25-F34 HydrophobicContact CD1-CE2 4.18Å; L25-F34 HydrophobicContact CD1-CG 4.19Å; L25-F34 HydrophobicContact CD2-CE2 4.32Å; L25-F34 HydrophobicContact CG-CD2 4.29Å; L25-F34 HydrophobicContact CG-CE2 4.39Å; N26-F34 PolarHBondContact ND2-O 2.82Å; N26-F34 WeakPolarHBondContact OD1-CA 3.36Å; N26-F34 WeakPolarHBondContact OD1-CB 3.49Å; N26-F34 PolarHBondContact OD1-N 3.45Å; F29-F34 AromaticContact CD2-CE2 3.89Å; F29-F34 HydrophobicContact CD2-CE2 3.89Å; F29-F34 AromaticContact CE2-CE2 3.79Å; F29-F34 HydrophobicContact CE2-CE2 3.79Å; F29-F34 HydrophobicContact CE2-CZ 4.42Å; F34-L39 HydrophobicContact CB-CD2 4.31Å; F34-L39 HydrophobicContact CB-CG 4.49Å; F34-L39 HydrophobicContact CD1-CD2 4.02Å; F34-L39 HydrophobicContact CG-CD2 4.32Å; F34-A72 HydrophobicContact CD1-CB 4.06Å; F34-A72 HydrophobicContact CE1-CB 3.56Å; F34-A72 WeakPolarHBondContact CE1-O 3.46Å; F34-A72 HydrophobicContact CZ-CB 3.87Å; F34-A72 VanDerWaalsContact CZ-O 3.22Å; F34-A72 WeakPolarHBondContact CZ-O 3.42Å; F34-C76 WeakPolarHBondContact CZ-SG 3.37Å
35S92.5Very high91.8Very high54 Ų5448.5 Ų48.538%0.37824%0.241SC..  trans-125.2162.817068.30000110.2L22 H37 C38 L39L22-S35 VanDerWaalsContact CD1-C 3.47Å; S35-H37 PolarHBondContact O-N 2.82Å; S35-C38 WeakPolarHBondContact O-CB 3.38Å; S35-C38 PolarHBondContact O-N 2.75Å; S35-C38 PolarHBondContact OG-N 2.97Å; S35-L39 PolarHBondContact O-N 3.3Å
36K90.1Very high91.1Very high75 Ų7551.4 Ų51.433%0.32626%0.256SS..Hα-helixtrans-50.3-45.5171.6-176.4-169.2-175-68.70111.4F19 C38 L39 D40 G60 Y64F19-K36 HydrophobicContact CE1-CD 3.82Å; F19-K36 HydrophobicContact CE1-CG 3.84Å; F19-K36 HydrophobicContact CE2-CD 4.29Å; F19-K36 HydrophobicContact CZ-CD 3.49Å; F19-K36 VanDerWaalsContact CZ-CD 3.49Å; F19-K36 VanDerWaalsContact CZ-CE 3.42Å; F19-K36 HydrophobicContact CZ-CG 4Å; K36-C38 VanDerWaalsContact C-N 3.31Å; K36-C38 PolarHBondContact O-N 3.41Å; K36-L39 PolarHBondContact O-N 3.35Å; K36-D40 IonicContact NZ-OD1 3.78Å; K36-D40 IonicContact NZ-OD2 2.6Å; K36-D40 PolarHBondContact NZ-OD2 3.09Å; K36-D40 VanDerWaalsContact O-CB 3.29Å; K36-D40 WeakPolarHBondContact O-CB 3.22Å; K36-D40 PolarHBondContact O-N 3.36Å; K36-G60 WeakPolarHBondContact CE-O 3.44Å; K36-G60 PolarHBondContact NZ-O 3.19Å; K36-Y64 PolarHBondContact O-OH 3.04Å
37H89.8Confident89.8Confident143 Ų14352.8 Ų52.866%0.66226%0.264SS*.Hα-helixtrans-61.2-40.6-179.8-179.969.4000112.2S35 K41S35-H37 PolarHBondContact O-N 2.82Å; H37-K41 WeakPolarHBondContact O-CB 3.47Å; H37-K41 PolarHBondContact O-N 3.12Å
38C90.7Very high88Confident33 Ų3358.2 Ų58.222%0.22330%0.302CS..Hα-helixtrans-61.8-50.9175.6-179.60000111.5S35 K36 D40 K41 I42S35-C38 WeakPolarHBondContact O-CB 3.38Å; S35-C38 PolarHBondContact O-N 2.75Å; S35-C38 PolarHBondContact OG-N 2.97Å; K36-C38 VanDerWaalsContact C-N 3.31Å; K36-C38 PolarHBondContact O-N 3.41Å; C38-D40 PolarHBondContact O-N 3.43Å; C38-K41 WeakPolarHBondContact O-CB 3.41Å; C38-K41 PolarHBondContact O-N 3.34Å; C38-I42 WeakPolarHBondContact O-CG1 3.35Å; C38-I42 PolarHBondContact O-N 2.92Å; C38-I42 VanDerWaalsContact O-N 3.09Å
39L90.6Very high85.9Confident1 Ų163.3 Ų63.31%0.00534%0.338CS..Hα-helixtrans-68.8-33.9-179.2-62.1-167.1000113L22 L25 F34 S35 K36 I42 A43 Y64 V68 A72L22-L39 HydrophobicContact CB-CD1 3.74Å; L22-L39 HydrophobicContact CD1-CD1 3.62Å; L22-L39 HydrophobicContact CD1-CG 3.94Å; L22-L39 HydrophobicContact CG-CD1 4.32Å; L25-L39 HydrophobicContact CD1-CD1 4.28Å; L25-L39 HydrophobicContact CD1-CD2 4.03Å; F34-L39 HydrophobicContact CB-CD2 4.31Å; F34-L39 HydrophobicContact CB-CG 4.49Å; F34-L39 HydrophobicContact CD1-CD2 4.02Å; F34-L39 HydrophobicContact CG-CD2 4.32Å; S35-L39 PolarHBondContact O-N 3.3Å; K36-L39 PolarHBondContact O-N 3.35Å; L39-I42 HydrophobicContact CD2-CD1 4.11Å; L39-I42 PolarHBondContact O-N 3.04Å; L39-A43 WeakPolarHBondContact O-CB 3.38Å; L39-A43 PolarHBondContact O-N 2.71Å; L39-Y64 HydrophobicContact CB-CD1 4.21Å; L39-Y64 HydrophobicContact CB-CD2 4.19Å; L39-Y64 HydrophobicContact CB-CE1 3.77Å; L39-Y64 HydrophobicContact CB-CE2 3.75Å; L39-Y64 HydrophobicContact CB-CG 4.41Å; L39-Y64 HydrophobicContact CD1-CD2 3.69Å; L39-Y64 HydrophobicContact CD1-CE2 3.7Å; L39-Y64 HydrophobicContact CD1-CG 4.35Å; L39-Y64 HydrophobicContact CG-CE2 4.38Å; L39-V68 HydrophobicContact CB-CG1 4.1Å; L39-V68 HydrophobicContact CD2-CG1 4.17Å; L39-A72 HydrophobicContact CD2-CB 3.79Å
40D87.4Confident83.8Confident19 Ų1965.4 Ų65.410%0.10236%0.355CS..Hα-helixtrans-60.8-45.3171.9-77.6-17.5000111.4K36 C38 I42 A43 D44 R56 Y64K36-D40 IonicContact NZ-OD1 3.78Å; K36-D40 IonicContact NZ-OD2 2.6Å; K36-D40 PolarHBondContact NZ-OD2 3.09Å; K36-D40 VanDerWaalsContact O-CB 3.29Å; K36-D40 WeakPolarHBondContact O-CB 3.22Å; K36-D40 PolarHBondContact O-N 3.36Å; C38-D40 PolarHBondContact O-N 3.43Å; D40-I42 VanDerWaalsContact C-N 3.31Å; D40-I42 PolarHBondContact O-N 3.36Å; D40-A43 PolarHBondContact O-N 3.21Å; D40-D44 WeakPolarHBondContact O-CB 3.3Å; D40-D44 PolarHBondContact O-N 3.03Å; D40-D44 VanDerWaalsContact O-OD2 3.13Å; D40-R56 IonicContact OD1-NH1 3.8Å; D40-R56 PolarHBondContact OD1-NH1 2.72Å; D40-Y64 WeakPolarHBondContact OD1-CE1 3.4Å; D40-Y64 PolarHBondContact OD1-OH 2.95Å
41K88.5Confident81.8Confident127 Ų12774.2 Ų74.255%0.55239%0.393SS*.Hα-helixtrans-61.8-39.6177.4-173.2178.6-179-179.80111.8H37 C38 D44 N45H37-K41 WeakPolarHBondContact O-CB 3.47Å; H37-K41 PolarHBondContact O-N 3.12Å; C38-K41 WeakPolarHBondContact O-CB 3.41Å; C38-K41 PolarHBondContact O-N 3.34Å; K41-D44 PolarHBondContact O-N 3.2Å; K41-N45 WeakPolarHBondContact O-CB 3.5Å; K41-N45 PolarHBondContact O-N 2.83Å; K41-N45 PolarHBondContact O-ND2 3.11Å
42I89.2Confident80.1Confident5 Ų574.7 Ų74.73%0.02639%0.394CS..Hα-helixtrans-62.3-49.4174-68.2170.1000110.4C38 L39 D40 D44 N45 L46 V68 I71 A72C38-I42 WeakPolarHBondContact O-CG1 3.35Å; C38-I42 PolarHBondContact O-N 2.92Å; C38-I42 VanDerWaalsContact O-N 3.09Å; L39-I42 HydrophobicContact CD2-CD1 4.11Å; L39-I42 PolarHBondContact O-N 3.04Å; D40-I42 VanDerWaalsContact C-N 3.31Å; D40-I42 PolarHBondContact O-N 3.36Å; I42-D44 VanDerWaalsContact C-N 3.3Å; I42-D44 PolarHBondContact O-N 3.45Å; I42-N45 PolarHBondContact O-N 3.01Å; I42-L46 HydrophobicContact CG2-CD1 4.44Å; I42-L46 PolarHBondContact O-N 2.76Å; I42-V68 HydrophobicContact CB-CG1 4.28Å; I42-V68 HydrophobicContact CG2-CB 4.29Å; I42-V68 HydrophobicContact CG2-CG1 3.96Å; I42-V68 HydrophobicContact CG2-CG2 4.44Å; I42-I71 HydrophobicContact CB-CG2 4.49Å; I42-I71 HydrophobicContact CD1-CG2 4.25Å; I42-I71 HydrophobicContact CG1-CG2 4.13Å; I42-I71 HydrophobicContact CG2-CB 3.68Å; I42-I71 HydrophobicContact CG2-CD1 4.19Å; I42-I71 HydrophobicContact CG2-CG2 3.61Å; I42-A72 HydrophobicContact CD1-CB 3.8Å
43A86.5Confident78.4Confident0 Ų068.4 Ų68.40%037%0.367CS..Hα-helixtrans-59.6-41.4178.600000111.8L39 D40 L46 N47 N53 H55 Y64 V68L39-A43 WeakPolarHBondContact O-CB 3.38Å; L39-A43 PolarHBondContact O-N 2.71Å; D40-A43 PolarHBondContact O-N 3.21Å; A43-L46 WeakPolarHBondContact O-CB 3.27Å; A43-L46 PolarHBondContact O-N 3.05Å; A43-N47 PolarHBondContact O-N 2.91Å; A43-N53 PolarHBondContact O-ND2 3.43Å; A43-H55 HydrophobicContact CB-CB 4.18Å; A43-Y64 HydrophobicContact CB-CD1 4.44Å; A43-Y64 HydrophobicContact CB-CE1 4.49Å; A43-V68 HydrophobicContact CB-CG2 3.85Å
44D84.2Confident77Confident66 Ų6669 Ų6935%0.35338%0.377SS..Hα-helixtrans-69.1-35.9-179.8-68.3-28.7000111.8D40 K41 I42 N47 S48 N53 R56D40-D44 WeakPolarHBondContact O-CB 3.3Å; D40-D44 PolarHBondContact O-N 3.03Å; D40-D44 VanDerWaalsContact O-OD2 3.13Å; K41-D44 PolarHBondContact O-N 3.2Å; I42-D44 VanDerWaalsContact C-N 3.3Å; I42-D44 PolarHBondContact O-N 3.45Å; D44-N47 CarbonylContact O-C 3.28Å; D44-N47 VanDerWaalsContact O-C 3.28Å; D44-N47 PolarHBondContact O-N 3.08Å; D44-S48 PolarHBondContact O-N 3.18Å; D44-N53 PolarHBondContact N-ND2 2.98Å; D44-N53 PolarHBondContact OD1-ND2 3.37Å; D44-N53 VanDerWaalsContact OD1-ND2 3.16Å; D44-R56 VanDerWaalsContact CG-NH1 3.33Å; D44-R56 IonicContact OD1-CZ 3.56Å; D44-R56 IonicContact OD1-NE 3.07Å; D44-R56 IonicContact OD1-NH1 2.94Å; D44-R56 PolarHBondContact OD1-NH1 3.33Å; D44-R56 VanDerWaalsContact OD1-NH1 3.07Å; D44-R56 IonicContact OD1-NH2 2.75Å; D44-R56 PolarHBondContact OD1-NH2 3.47Å; D44-R56 IonicContact OD2-CZ 3.45Å; D44-R56 IonicContact OD2-NH1 3.03Å; D44-R56 PolarHBondContact OD2-NH1 2.87Å; D44-R56 IonicContact OD2-NH2 3.32Å; D44-R56 PolarHBondContact OD2-NH2 3Å
45N83.8Confident75.5Confident114 Ų11470 Ų7061%0.6138%0.381SS*.Hα-helixtrans-68.8-32.5174.4-71.7-15.6000113K41 I42 N47K41-N45 WeakPolarHBondContact O-CB 3.5Å; K41-N45 PolarHBondContact O-N 2.83Å; K41-N45 PolarHBondContact O-ND2 3.11Å; I42-N45 PolarHBondContact O-N 3.01Å; N45-N47 VanDerWaalsContact C-N 3.27Å; N45-N47 PolarHBondContact O-N 3Å
46L80.7Confident74.1Confident62 Ų6270.2 Ų70.233%0.32537%0.373SS..Hα-helixtrans-65.1-30.8176-84.9172.4000112.7I42 A43 H55 N67 V68 I71I42-L46 HydrophobicContact CG2-CD1 4.44Å; I42-L46 PolarHBondContact O-N 2.76Å; A43-L46 WeakPolarHBondContact O-CB 3.27Å; A43-L46 PolarHBondContact O-N 3.05Å; L46-H55 VanDerWaalsContact CB-CD2 3.49Å; L46-H55 WeakPolarHBondContact CB-CD2 3.2Å; L46-H55 HydrophobicContact CD1-CB 4.37Å; L46-N67 HydrophobicContact CD1-CB 3.72Å; L46-N67 HydrophobicContact CD2-CB 4.49Å; L46-V68 HydrophobicContact CD1-CG2 3.89Å; L46-I71 HydrophobicContact CD1-CD1 3.92Å; L46-I71 HydrophobicContact CD2-CD1 3.34Å; L46-I71 HydrophobicContact CG-CD1 3.59Å
47N67.8Low72.7Confident28 Ų2868.7 Ų68.715%0.1537%0.369CS..THydrogen-bonded Turntrans-13273.1179.9-17118.9000111.3A43 D44 N45 S49 S50 I52 P54A43-N47 PolarHBondContact O-N 2.91Å; D44-N47 CarbonylContact O-C 3.28Å; D44-N47 VanDerWaalsContact O-C 3.28Å; D44-N47 PolarHBondContact O-N 3.08Å; N45-N47 VanDerWaalsContact C-N 3.27Å; N45-N47 PolarHBondContact O-N 3Å; N47-S49 PolarHBondContact O-N 3.4Å; N47-S50 WeakPolarHBondContact ND2-CB 3.1Å; N47-I52 PolarHBondContact ND2-O 2.78Å; N47-P54 WeakPolarHBondContact ND2-CD 3.37Å
48S59Low71.1Confident114 Ų11466.7 Ų66.780%0.79737%0.367SS*.THydrogen-bonded Turntrans-70.5-9-179.8590000114.2D44D44-S48 PolarHBondContact O-N 3.18Å
49S54.4Low69.5Low108 Ų10873.1 Ų73.176%0.75539%0.391SS*.THydrogen-bonded Turntrans-119.19.2-166.558.10000115.5N47N47-S49 PolarHBondContact O-N 3.4Å
50S52.3Low67.9Low64 Ų6473.9 Ų73.945%0.44840%0.399SS..  trans-142.1139.5177.8-178.10000113.5N47 I52N47-S50 WeakPolarHBondContact ND2-CB 3.1Å; S50-I52 PolarHBondContact O-N 3.49Å; S50-I52 PolarHBondContact OG-N 3.28Å; S50-I52 PolarHBondContact OG-O 3.36Å
51F54.7Low66.6Low223 Ų22376 Ų7698%0.97841%0.41SS*.SBendtrans-64.3-23.9174.4-73.5-83000112.9
52I58.3Low65.5Low106 Ų10670 Ų7054%0.54438%0.384SS..SBendtrans-100.2111175.1-62.5172.9000107.3N47 S50 P54 V58N47-I52 PolarHBondContact ND2-O 2.78Å; S50-I52 PolarHBondContact O-N 3.49Å; S50-I52 PolarHBondContact OG-N 3.28Å; S50-I52 PolarHBondContact OG-O 3.36Å; I52-P54 VanDerWaalsContact O-CD 3.29Å; I52-P54 WeakPolarHBondContact O-CD 3.02Å; I52-V58 HydrophobicContact CG2-CG2 4.13Å
53N58.3Low64.8Low12 Ų1272.3 Ų72.36%0.06440%0.396CS..  trans-86.2108176.9-168-26.8000109.8A43 D44 H55 R56A43-N53 PolarHBondContact O-ND2 3.43Å; D44-N53 PolarHBondContact N-ND2 2.98Å; D44-N53 PolarHBondContact OD1-ND2 3.37Å; D44-N53 VanDerWaalsContact OD1-ND2 3.16Å; N53-H55 PolarHBondContact O-N 3.38Å; N53-H55 WeakPolarHBondContact OD1-CA 3.5Å; N53-H55 VanDerWaalsContact OD1-CB 3.24Å; N53-H55 WeakPolarHBondContact OD1-CB 3.16Å; N53-H55 PolarHBondContact OD1-CD2 3.43Å; N53-H55 PolarHBondContact OD1-N 3.48Å; N53-R56 HydrophobicContact CB-CG 4.08Å; N53-R56 PolarHBondContact O-N 3.06Å
54P63.6Low64.5Low90 Ų9072.3 Ų72.358%0.58440%0.397SS*.THydrogen-bonded Turntrans-69.6-13.2-179.732-35.3000112.3N47 I52 R56N47-P54 WeakPolarHBondContact ND2-CD 3.37Å; I52-P54 VanDerWaalsContact O-CD 3.29Å; I52-P54 WeakPolarHBondContact O-CD 3.02Å; P54-R56 VanDerWaalsContact C-N 3.35Å
55H62.9Low64.4Low27 Ų2771.1 Ų71.113%0.12539%0.39CS..THydrogen-bonded Turntrans-891-177.6-51.5-66.1000113.5A43 L46 N53 Y64 D65 V68A43-H55 HydrophobicContact CB-CB 4.18Å; L46-H55 VanDerWaalsContact CB-CD2 3.49Å; L46-H55 WeakPolarHBondContact CB-CD2 3.2Å; L46-H55 HydrophobicContact CD1-CB 4.37Å; N53-H55 PolarHBondContact O-N 3.38Å; N53-H55 WeakPolarHBondContact OD1-CA 3.5Å; N53-H55 VanDerWaalsContact OD1-CB 3.24Å; N53-H55 WeakPolarHBondContact OD1-CB 3.16Å; N53-H55 PolarHBondContact OD1-CD2 3.43Å; N53-H55 PolarHBondContact OD1-N 3.48Å; H55-Y64 WeakPolarHBondContact O-CA 3.28Å; H55-D65 IonicContact CE1-OD2 2.81Å; H55-D65 IonicContact CG-OD2 3.75Å; H55-D65 IonicContact ND1-OD1 3.34Å; H55-D65 IonicContact ND1-OD2 3.57Å; H55-D65 PolarHBondContact ND1-OD2 3.35Å; H55-D65 PolarHBondContact O-N 3.26Å; H55-V68 HydrophobicContact CB-CG2 3.85Å
56R63.3Low64.3Low57 Ų5766.6 Ų66.622%0.21537%0.368CS..SBendtrans-150.5164.4170.366.3178.6-173.5-146.6-9.4111.1D40 D44 N53 P54 V58 Y64D40-R56 IonicContact OD1-NH1 3.8Å; D40-R56 PolarHBondContact OD1-NH1 2.72Å; D44-R56 VanDerWaalsContact CG-NH1 3.33Å; D44-R56 IonicContact OD1-CZ 3.56Å; D44-R56 IonicContact OD1-NE 3.07Å; D44-R56 IonicContact OD1-NH1 2.94Å; D44-R56 PolarHBondContact OD1-NH1 3.33Å; D44-R56 VanDerWaalsContact OD1-NH1 3.07Å; D44-R56 IonicContact OD1-NH2 2.75Å; D44-R56 PolarHBondContact OD1-NH2 3.47Å; D44-R56 IonicContact OD2-CZ 3.45Å; D44-R56 IonicContact OD2-NH1 3.03Å; D44-R56 PolarHBondContact OD2-NH1 2.87Å; D44-R56 IonicContact OD2-NH2 3.32Å; D44-R56 PolarHBondContact OD2-NH2 3Å; N53-R56 HydrophobicContact CB-CG 4.08Å; N53-R56 PolarHBondContact O-N 3.06Å; P54-R56 VanDerWaalsContact C-N 3.35Å; R56-V58 PolarHBondContact O-N 3.46Å; R56-Y64 HydrophobicContact CB-CD1 4.1Å; R56-Y64 HydrophobicContact CB-CE1 4.19Å
57N60.2Low64.6Low43 Ų4367.6 Ų67.623%0.2337%0.374CS..  trans-59.2136.3169.2-178.2-76000110.1F59 G60 G62 N63N57-F59 PolarHBondContact O-N 3.36Å; N57-F59 WeakPolarHBondContact OD1-CB 3.47Å; N57-F59 WeakPolarHBondContact OD1-CD2 3.3Å; N57-F59 PolarHBondContact OD1-N 2.92Å; N57-G60 WeakPolarHBondContact O-CA 3.21Å; N57-G60 PolarHBondContact O-N 3.02Å; N57-G62 WeakPolarHBondContact CB-O 3.39Å; N57-G62 PolarHBondContact N-O 3.13Å; N57-N63 HydrophobicContact CB-CB 4.14Å
58V55.8Low65.6Low101 Ų10166.3 Ų66.361%0.61237%0.367SS*.THydrogen-bonded Turntrans-53.1-30.8-177.4178.70000112.9I52 R56 G60I52-V58 HydrophobicContact CG2-CG2 4.13Å; R56-V58 PolarHBondContact O-N 3.46Å; V58-G60 VanDerWaalsContact C-N 3.25Å; V58-G60 PolarHBondContact O-N 3.37Å
59F57.4Low67.1Low169 Ų16961 Ų6174%0.74133%0.33SS*.THydrogen-bonded Turntrans-83.47177.8-59.1-71.9000113.9N57 L61N57-F59 PolarHBondContact O-N 3.36Å; N57-F59 WeakPolarHBondContact OD1-CB 3.47Å; N57-F59 WeakPolarHBondContact OD1-CD2 3.3Å; N57-F59 PolarHBondContact OD1-N 2.92Å; F59-L61 HydrophobicContact CB-CD1 3.87Å; F59-L61 HydrophobicContact CB-CG 3.82Å; F59-L61 PolarHBondContact O-N 3.48Å
60G58.7Low68.8Low17 Ų1757 Ų5718%0.17530%0.301CS..SBendtrans65.421.2-178.900000113.7K36 N57 V58 G62K36-G60 WeakPolarHBondContact CE-O 3.44Å; K36-G60 PolarHBondContact NZ-O 3.19Å; N57-G60 WeakPolarHBondContact O-CA 3.21Å; N57-G60 PolarHBondContact O-N 3.02Å; V58-G60 VanDerWaalsContact C-N 3.25Å; V58-G60 PolarHBondContact O-N 3.37Å; G60-G62 PolarHBondContact O-N 2.85Å
61L59Low70.7Confident64 Ų6456.3 Ų56.334%0.33529%0.292SS..SBendtrans-81.21.7-176.3-65.4175.4000113.9M18 F19 F59M18-L61 WeakPolarHBondContact CB-O 3.3Å; M18-L61 PolarHBondContact N-O 2.55Å; F19-L61 VanDerWaalsContact CE1-C 3.49Å; F19-L61 WeakPolarHBondContact CE1-O 3.36Å; F59-L61 HydrophobicContact CB-CD1 3.87Å; F59-L61 HydrophobicContact CB-CG 3.82Å; F59-L61 PolarHBondContact O-N 3.48Å
62G66.3Low72.6Confident0 Ų045.7 Ų45.70%025%0.245CC..BIsolated β-bridgetrans109-134.3-174.200000111.5N57 G60N57-G62 WeakPolarHBondContact CB-O 3.39Å; N57-G62 PolarHBondContact N-O 3.13Å; G60-G62 PolarHBondContact O-N 2.85Å
63N74.1Confident74.3Confident53 Ų5340.6 Ų40.628%0.28322%0.219SC..  trans58.247.9-173.2-163.647.9000112.6M18 N57M18-N63 HydrophobicContact CB-CB 4.39Å; M18-N63 PolarHBondContact O-N 2.94Å; N57-N63 HydrophobicContact CB-CB 4.14Å
64Y79.7Confident76Confident1 Ų144.1 Ų44.10%0.00424%0.235CC..  trans-64.1139175.8-56.5-71.4000110.6F19 A21 K36 L39 D40 A43 H55 R56 V68 W124F19-Y64 HydrophobicContact CD1-CE2 4.11Å; A21-Y64 HydrophobicContact CB-CD2 4.19Å; K36-Y64 PolarHBondContact O-OH 3.04Å; L39-Y64 HydrophobicContact CB-CD1 4.21Å; L39-Y64 HydrophobicContact CB-CD2 4.19Å; L39-Y64 HydrophobicContact CB-CE1 3.77Å; L39-Y64 HydrophobicContact CB-CE2 3.75Å; L39-Y64 HydrophobicContact CB-CG 4.41Å; L39-Y64 HydrophobicContact CD1-CD2 3.69Å; L39-Y64 HydrophobicContact CD1-CE2 3.7Å; L39-Y64 HydrophobicContact CD1-CG 4.35Å; L39-Y64 HydrophobicContact CG-CE2 4.38Å; D40-Y64 WeakPolarHBondContact OD1-CE1 3.4Å; D40-Y64 PolarHBondContact OD1-OH 2.95Å; A43-Y64 HydrophobicContact CB-CD1 4.44Å; A43-Y64 HydrophobicContact CB-CE1 4.49Å; H55-Y64 WeakPolarHBondContact O-CA 3.28Å; R56-Y64 HydrophobicContact CB-CD1 4.1Å; R56-Y64 HydrophobicContact CB-CE1 4.19Å; Y64-V68 HydrophobicContact CD1-CB 4.44Å; Y64-V68 HydrophobicContact CD1-CG1 3.88Å; Y64-V68 HydrophobicContact CD1-CG2 4.26Å; Y64-V68 HydrophobicContact CG-CG1 4.04Å; Y64-W124 PolarHBondContact O-NE1 3.23Å
65D81.7Confident77.4Confident41 Ų4145.4 Ų45.422%0.21923%0.233CC..  trans-82.9-178.317778.9-2.9000112.3H55 N67 V68 L69H55-D65 IonicContact CE1-OD2 2.81Å; H55-D65 IonicContact CG-OD2 3.75Å; H55-D65 IonicContact ND1-OD1 3.34Å; H55-D65 IonicContact ND1-OD2 3.57Å; H55-D65 PolarHBondContact ND1-OD2 3.35Å; H55-D65 PolarHBondContact O-N 3.26Å; D65-N67 VanDerWaalsContact C-N 3.26Å; D65-N67 PolarHBondContact O-N 3.31Å; D65-N67 WeakPolarHBondContact OD1-CB 3.42Å; D65-N67 PolarHBondContact OD1-N 3.36Å; D65-N67 PolarHBondContact OD2-ND2 2.87Å; D65-V68 PolarHBondContact O-N 2.74Å; D65-V68 PolarHBondContact OD1-N 3.2Å; D65-V68 VanDerWaalsContact OD1-N 3.12Å; D65-L69 PolarHBondContact O-N 2.82Å
66A82.6Confident78.9Confident18 Ų1846.2 Ų46.215%0.14924%0.242CC..Hα-helixtrans-63.2-31.1179.800000112.9L69 V70 W82 W124A66-L69 WeakPolarHBondContact O-CB 3.39Å; A66-L69 PolarHBondContact O-N 2.81Å; A66-V70 WeakPolarHBondContact O-CG2 3.28Å; A66-V70 PolarHBondContact O-N 2.93Å; A66-W82 HydrophobicContact CB-CH2 4.08Å; A66-W82 HydrophobicContact CB-CZ2 4.18Å; A66-W124 HydrophobicContact CB-CH2 3.75Å; A66-W124 HydrophobicContact CB-CZ2 4.33Å
67N85.9Confident80.5Confident83 Ų8345 Ų4544%0.44425%0.247SC..Hα-helixtrans-68.6-40.2-176.4-61.4-52.9000111L46 D65 L69 V70 I71L46-N67 HydrophobicContact CD1-CB 3.72Å; L46-N67 HydrophobicContact CD2-CB 4.49Å; D65-N67 VanDerWaalsContact C-N 3.26Å; D65-N67 PolarHBondContact O-N 3.31Å; D65-N67 WeakPolarHBondContact OD1-CB 3.42Å; D65-N67 PolarHBondContact OD1-N 3.36Å; D65-N67 PolarHBondContact OD2-ND2 2.87Å; N67-L69 VanDerWaalsContact C-N 3.31Å; N67-L69 PolarHBondContact O-N 3.35Å; N67-V70 PolarHBondContact O-N 3.24Å; N67-I71 WeakPolarHBondContact O-CG1 3.23Å; N67-I71 PolarHBondContact O-N 2.79Å
68V89.7Confident82.3Confident1 Ų145.7 Ų45.71%0.00625%0.246CC..Hα-helixtrans-61.4-43.3173.9177.50000110.7L39 I42 A43 L46 H55 Y64 D65 A72L39-V68 HydrophobicContact CB-CG1 4.1Å; L39-V68 HydrophobicContact CD2-CG1 4.17Å; I42-V68 HydrophobicContact CB-CG1 4.28Å; I42-V68 HydrophobicContact CG2-CB 4.29Å; I42-V68 HydrophobicContact CG2-CG1 3.96Å; I42-V68 HydrophobicContact CG2-CG2 4.44Å; A43-V68 HydrophobicContact CB-CG2 3.85Å; L46-V68 HydrophobicContact CD1-CG2 3.89Å; H55-V68 HydrophobicContact CB-CG2 3.85Å; Y64-V68 HydrophobicContact CD1-CB 4.44Å; Y64-V68 HydrophobicContact CD1-CG1 3.88Å; Y64-V68 HydrophobicContact CD1-CG2 4.26Å; Y64-V68 HydrophobicContact CG-CG1 4.04Å; D65-V68 PolarHBondContact O-N 2.74Å; D65-V68 PolarHBondContact OD1-N 3.2Å; D65-V68 VanDerWaalsContact OD1-N 3.12Å; V68-A72 VanDerWaalsContact O-CB 3.27Å; V68-A72 WeakPolarHBondContact O-CB 3.45Å; V68-A72 PolarHBondContact O-N 3.1Å
69L90.5Very high84.1Confident2 Ų242.1 Ų42.11%0.0122%0.224CC..Hα-helixtrans-60.9-46.5177.6-166.495000111.6A21 L25 D65 A66 N67 A72 L73 I103 W124 L175A21-L69 HydrophobicContact CB-CD1 4.37Å; L25-L69 HydrophobicContact CD1-CD1 3.96Å; L25-L69 HydrophobicContact CD2-CD1 3.64Å; L25-L69 HydrophobicContact CD2-CG 3.98Å; L25-L69 HydrophobicContact CG-CD1 3.57Å; L25-L69 HydrophobicContact CG-CG 4.4Å; D65-L69 PolarHBondContact O-N 2.82Å; A66-L69 WeakPolarHBondContact O-CB 3.39Å; A66-L69 PolarHBondContact O-N 2.81Å; N67-L69 VanDerWaalsContact C-N 3.31Å; N67-L69 PolarHBondContact O-N 3.35Å; L69-A72 WeakPolarHBondContact O-CB 3.28Å; L69-A72 PolarHBondContact O-N 2.81Å; L69-L73 HydrophobicContact CD2-CD1 4.31Å; L69-L73 HydrophobicContact CG-CD1 4.28Å; L69-L73 VanDerWaalsContact O-CG 3.31Å; L69-L73 WeakPolarHBondContact O-CG 3.26Å; L69-L73 PolarHBondContact O-N 3.47Å; L69-I103 HydrophobicContact CD1-CD1 4.3Å; L69-I103 HydrophobicContact CD2-CD1 3.84Å; L69-I103 HydrophobicContact CD2-CG2 4.25Å; L69-I103 HydrophobicContact CG-CD1 4.42Å; L69-W124 HydrophobicContact CD2-CE3 4.35Å; L69-W124 HydrophobicContact CD2-CH2 4.49Å; L69-W124 HydrophobicContact CD2-CZ3 3.98Å; L69-L175 HydrophobicContact CD2-CD1 4.02Å
70V89.6Confident85.9Confident26 Ų2634.7 Ų34.716%0.15819%0.192CC..Hα-helixtrans-59.8-51.2178.6171.40000110.9A66 N67 A72 L73 Q74 I80A66-V70 WeakPolarHBondContact O-CG2 3.28Å; A66-V70 PolarHBondContact O-N 2.93Å; N67-V70 PolarHBondContact O-N 3.24Å; V70-A72 VanDerWaalsContact C-N 3.29Å; V70-A72 PolarHBondContact O-N 3.44Å; V70-L73 WeakPolarHBondContact O-CB 3.27Å; V70-L73 PolarHBondContact O-N 3Å; V70-Q74 HydrophobicContact CG1-CG 4.38Å; V70-Q74 WeakPolarHBondContact O-CG 3.33Å; V70-Q74 PolarHBondContact O-N 3.3Å; V70-I80 HydrophobicContact CG2-CD1 3.33Å; V70-I80 HydrophobicContact CG2-CG1 3.8Å
71I92.4Very high87.6Confident48 Ų4834.8 Ų34.825%0.24619%0.189CC..Hα-helixtrans-64.4-38.3-179-68.6171.6000111.1I42 L46 N67 Q74 Q75I42-I71 HydrophobicContact CB-CG2 4.49Å; I42-I71 HydrophobicContact CD1-CG2 4.25Å; I42-I71 HydrophobicContact CG1-CG2 4.13Å; I42-I71 HydrophobicContact CG2-CB 3.68Å; I42-I71 HydrophobicContact CG2-CD1 4.19Å; I42-I71 HydrophobicContact CG2-CG2 3.61Å; L46-I71 HydrophobicContact CD1-CD1 3.92Å; L46-I71 HydrophobicContact CD2-CD1 3.34Å; L46-I71 HydrophobicContact CG-CD1 3.59Å; N67-I71 WeakPolarHBondContact O-CG1 3.23Å; N67-I71 PolarHBondContact O-N 2.79Å; I71-Q74 PolarHBondContact O-N 2.99Å; I71-Q75 WeakPolarHBondContact O-CG 3.22Å; I71-Q75 PolarHBondContact O-N 2.84Å
72A94.1Very high89.3Confident0 Ų038 Ų380%020%0.197CC..Hα-helixtrans-59.2-46.9174.700000111.2L25 F34 L39 I42 V68 L69 V70 Q74 Q75L25-A72 HydrophobicContact CD1-CB 3.76Å; F34-A72 HydrophobicContact CD1-CB 4.06Å; F34-A72 HydrophobicContact CE1-CB 3.56Å; F34-A72 WeakPolarHBondContact CE1-O 3.46Å; F34-A72 HydrophobicContact CZ-CB 3.87Å; F34-A72 VanDerWaalsContact CZ-O 3.22Å; F34-A72 WeakPolarHBondContact CZ-O 3.42Å; L39-A72 HydrophobicContact CD2-CB 3.79Å; I42-A72 HydrophobicContact CD1-CB 3.8Å; V68-A72 VanDerWaalsContact O-CB 3.27Å; V68-A72 WeakPolarHBondContact O-CB 3.45Å; V68-A72 PolarHBondContact O-N 3.1Å; L69-A72 WeakPolarHBondContact O-CB 3.28Å; L69-A72 PolarHBondContact O-N 2.81Å; V70-A72 VanDerWaalsContact C-N 3.29Å; V70-A72 PolarHBondContact O-N 3.44Å; A72-Q74 PolarHBondContact O-N 2.89Å; A72-Q75 PolarHBondContact O-N 2.88Å
73L94.1Very high90.6Very high0 Ų038.3 Ų38.30%020%0.199CC..Hα-helixtrans-61.4-42.9176.4-72.1165.6000112.4L25 F29 L69 V70 Q75 C76 G77 Y78 I80 V177L25-L73 HydrophobicContact CD2-CD1 4.37Å; L25-L73 HydrophobicContact CD2-CD2 3.8Å; L25-L73 HydrophobicContact CD2-CG 3.81Å; F29-L73 HydrophobicContact CE2-CD2 3.54Å; F29-L73 HydrophobicContact CZ-CD2 3.73Å; L69-L73 HydrophobicContact CD2-CD1 4.31Å; L69-L73 HydrophobicContact CG-CD1 4.28Å; L69-L73 VanDerWaalsContact O-CG 3.31Å; L69-L73 WeakPolarHBondContact O-CG 3.26Å; L69-L73 PolarHBondContact O-N 3.47Å; V70-L73 WeakPolarHBondContact O-CB 3.27Å; V70-L73 PolarHBondContact O-N 3Å; L73-Q75 VanDerWaalsContact C-N 3.3Å; L73-Q75 PolarHBondContact O-N 2.98Å; L73-C76 CarbonylContact O-C 3.56Å; L73-C76 WeakPolarHBondContact O-CA 3.48Å; L73-C76 WeakPolarHBondContact O-CB 3.44Å; L73-C76 PolarHBondContact O-N 3.18Å; L73-G77 PolarHBondContact O-N 2.84Å; L73-Y78 CarbonylContact C-O 3.58Å; L73-Y78 PolarHBondContact O-N 3.14Å; L73-I80 HydrophobicContact CD1-CG2 3.33Å; L73-V177 HydrophobicContact CD1-CG2 4.28Å; L73-V177 HydrophobicContact CD2-CG1 3.73Å; L73-V177 HydrophobicContact CD2-CG2 4.4Å
74Q94.1Very high91.4Very high86 Ų8637.8 Ų37.840%0.40220%0.196SC..Hα-helixtrans-62.5-35.5179.7-73.9174.3-15.200112.4V70 I71 A72 C76 G77 Y78 D79V70-Q74 HydrophobicContact CG1-CG 4.38Å; V70-Q74 WeakPolarHBondContact O-CG 3.33Å; V70-Q74 PolarHBondContact O-N 3.3Å; I71-Q74 PolarHBondContact O-N 2.99Å; A72-Q74 PolarHBondContact O-N 2.89Å; Q74-C76 PolarHBondContact O-N 3.37Å; Q74-G77 PolarHBondContact O-N 2.94Å; Q74-G77 VanDerWaalsContact O-N 3.07Å; Q74-Y78 WeakPolarHBondContact CA-O 3.36Å; Q74-Y78 PolarHBondContact N-O 3.19Å; Q74-D79 PolarHBondContact NE2-OD2 2.97Å
75Q93.7Very high91.8Very high116 Ų11642 Ų4254%0.54221%0.214SC..Hα-helixtrans-62.2-21173.1-71.5175.15.800113.1I71 A72 L73I71-Q75 WeakPolarHBondContact O-CG 3.22Å; I71-Q75 PolarHBondContact O-N 2.84Å; A72-Q75 PolarHBondContact O-N 2.88Å; L73-Q75 VanDerWaalsContact C-N 3.3Å; L73-Q75 PolarHBondContact O-N 2.98Å
76C94.5Very high92.2Very high45 Ų4550.4 Ų50.430%0.30424%0.243SC..THydrogen-bonded Turntrans-100.66176.8-62.90000113.5F29 F34 L73 Q74 Y78F29-C76 HydrophobicContact CE1-CB 4.3Å; F29-C76 HydrophobicContact CZ-CB 4.03Å; F34-C76 WeakPolarHBondContact CZ-SG 3.37Å; L73-C76 CarbonylContact O-C 3.56Å; L73-C76 WeakPolarHBondContact O-CA 3.48Å; L73-C76 WeakPolarHBondContact O-CB 3.44Å; L73-C76 PolarHBondContact O-N 3.18Å; Q74-C76 PolarHBondContact O-N 3.37Å; C76-Y78 HydrophobicContact CB-CD2 4.07Å; C76-Y78 WeakPolarHBondContact O-CD2 3.46Å; C76-Y78 WeakPolarHBondContact O-CE2 3.48Å
77G96.2Very high92.7Very high31 Ų3155 Ų5532%0.3226%0.26SS..THydrogen-bonded Turntrans80.615.6-178.500000114.9L73 Q74 N180L73-G77 PolarHBondContact O-N 2.84Å; Q74-G77 PolarHBondContact O-N 2.94Å; Q74-G77 VanDerWaalsContact O-N 3.07Å; G77-N180 VanDerWaalsContact O-CG 3.27Å; G77-N180 PolarHBondContact O-N 3.34Å; G77-N180 PolarHBondContact O-ND2 3.07Å
78Y97.5Very high93Very high57 Ų5754.9 Ų54.922%0.22426%0.262CS..EExtended strand (participates in β ladder)trans-114.5162.1176.2-66.1-94.2000111F29 L73 Q74 C76 F100 V177 V178F29-Y78 AromaticContact CE1-CD2 3.67Å; F29-Y78 HydrophobicContact CE1-CD2 3.67Å; F29-Y78 AromaticContact CE1-CE2 3.64Å; F29-Y78 HydrophobicContact CE1-CE2 3.64Å; F29-Y78 HydrophobicContact CE1-CG 4.36Å; F29-Y78 AromaticContact CZ-CD2 3.8Å; F29-Y78 HydrophobicContact CZ-CD2 3.8Å; F29-Y78 HydrophobicContact CZ-CE2 4.26Å; F29-Y78 HydrophobicContact CZ-CG 4.24Å; L73-Y78 CarbonylContact C-O 3.58Å; L73-Y78 PolarHBondContact O-N 3.14Å; Q74-Y78 WeakPolarHBondContact CA-O 3.36Å; Q74-Y78 PolarHBondContact N-O 3.19Å; C76-Y78 HydrophobicContact CB-CD2 4.07Å; C76-Y78 WeakPolarHBondContact O-CD2 3.46Å; C76-Y78 WeakPolarHBondContact O-CE2 3.48Å; Y78-F100 HydrophobicContact CD1-CB 4.13Å; Y78-F100 HydrophobicContact CD1-CD1 4.29Å; Y78-F100 HydrophobicContact CD1-CG 4.13Å; Y78-F100 HydrophobicContact CE1-CB 3.77Å; Y78-F100 HydrophobicContact CE1-CD1 4Å; Y78-F100 AromaticContact CE1-CD2 3.72Å; Y78-F100 HydrophobicContact CE1-CD2 3.72Å; Y78-F100 HydrophobicContact CE1-CE2 4.28Å; Y78-F100 AromaticContact CE1-CG 3.55Å; Y78-F100 HydrophobicContact CE1-CG 3.55Å; Y78-V177 HydrophobicContact CD1-CG1 4.12Å; Y78-V177 HydrophobicContact CG-CG1 4.37Å; Y78-V178 CarbonylContact C-O 3.55Å; Y78-V178 VanDerWaalsContact CA-O 3.26Å; Y78-V178 WeakPolarHBondContact CA-O 3.33Å; Y78-V178 WeakPolarHBondContact CB-O 3.31Å
79D95.4Very high93.3Very high26 Ų2655 Ų5514%0.13926%0.263CS..EExtended strand (participates in β ladder)trans-142.5177.7170.7-146-35.8000109.7Q74 V177 V178 L183Q74-D79 PolarHBondContact NE2-OD2 2.97Å; D79-V177 WeakPolarHBondContact O-CA 3.45Å; D79-V178 PolarHBondContact N-O 3.47Å; D79-V178 PolarHBondContact O-N 3.06Å; D79-L183 HydrophobicContact CB-CD2 3.77Å
80I94.6Very high93.5Very high13 Ų1358 Ų587%0.06729%0.288CS..EExtended strand (participates in β ladder)trans-105.6146.7174.366.3175.2000112.5V70 L73 W82 L175 F176V70-I80 HydrophobicContact CG2-CD1 3.33Å; V70-I80 HydrophobicContact CG2-CG1 3.8Å; L73-I80 HydrophobicContact CD1-CG2 3.33Å; I80-W82 HydrophobicContact CD1-CZ2 3.83Å; I80-L175 HydrophobicContact CB-CB 4.4Å; I80-L175 HydrophobicContact CD1-CD1 3.96Å; I80-L175 HydrophobicContact CD1-CD2 4.22Å; I80-L175 HydrophobicContact CG2-CB 4.43Å; I80-F176 CarbonylContact C-O 3.49Å; I80-F176 WeakPolarHBondContact CA-O 3.36Å
81V95Very high93.8Very high19 Ų1959.3 Ų59.312%0.11530%0.301CS..EExtended strand (participates in β ladder)trans-112.1124.7160.5178.80000108.3C83 L175 F176 V178 L183 W188V81-C83 PolarHBondContact O-N 3.06Å; V81-L175 WeakPolarHBondContact O-CA 3.42Å; V81-F176 HydrophobicContact CB-CB 4.26Å; V81-F176 HydrophobicContact CB-CD2 4.09Å; V81-F176 HydrophobicContact CG1-CD2 4.12Å; V81-F176 PolarHBondContact N-O 3.45Å; V81-F176 PolarHBondContact O-N 3.14Å; V81-V178 HydrophobicContact CG2-CG2 3.89Å; V81-L183 HydrophobicContact CG2-CD1 3.57Å; V81-W188 HydrophobicContact CG1-CD2 4.44Å; V81-W188 HydrophobicContact CG1-CZ2 3.9Å; V81-W188 HydrophobicContact CG2-CD2 3.87Å; V81-W188 HydrophobicContact CG2-CE3 3.9Å; V81-W188 HydrophobicContact CG2-CG 4.45Å; V81-W188 HydrophobicContact CG2-CH2 4.16Å; V81-W188 HydrophobicContact CG2-CZ2 4.13Å; V81-W188 HydrophobicContact CG2-CZ3 4Å
82W93.2Very high93.8Very high131 Ų13157.9 Ų57.950%0.49629%0.293SS..EExtended strand (participates in β ladder)trans-72.6124174.2-66.482.3000109.8A66 I80 D84 Q173 L175A66-W82 HydrophobicContact CB-CH2 4.08Å; A66-W82 HydrophobicContact CB-CZ2 4.18Å; I80-W82 HydrophobicContact CD1-CZ2 3.83Å; W82-D84 PolarHBondContact O-N 2.92Å; W82-Q173 HydrophobicContact CZ3-CB 4.07Å; W82-Q173 HydrophobicContact CZ3-CG 4.18Å; W82-L175 HydrophobicContact CD2-CD2 3.45Å; W82-L175 VanDerWaalsContact CD2-CD2 3.45Å; W82-L175 HydrophobicContact CE3-CD2 3.23Å; W82-L175 HydrophobicContact CG-CD2 4.11Å; W82-L175 HydrophobicContact CH2-CD2 3.9Å; W82-L175 HydrophobicContact CZ2-CD2 4.09Å; W82-L175 HydrophobicContact CZ3-CD2 3.48Å; W82-L175 VanDerWaalsContact CZ3-CD2 3.48Å
83C93.5Very high93.8Very high8 Ų861.3 Ų61.35%0.05431%0.312CS..  trans-68.1122.2172.7-1780000109.7V81 K85 I89 H92 L174 F176V81-C83 PolarHBondContact O-N 3.06Å; C83-K85 PolarHBondContact O-N 2.85Å; C83-K85 VanDerWaalsContact O-N 3.11Å; C83-I89 WeakPolarHBondContact SG-CD1 3.16Å; C83-H92 PolarHBondContact SG-NE2 3.34Å; C83-L174 HydrophobicContact CB-CB 3.87Å; C83-L174 HydrophobicContact CB-CD2 4.11Å; C83-L174 HydrophobicContact CB-CG 3.93Å; C83-L174 WeakPolarHBondContact CB-O 3.46Å; C83-L174 PolarHBondContact N-O 3.46Å; C83-F176 HydrophobicContact CB-CE1 4.17Å; C83-F176 HydrophobicContact CB-CE2 4.11Å; C83-F176 HydrophobicContact CB-CZ 3.68Å
84D92.1Very high93.9Very high41 Ų4161.6 Ų61.622%0.21931%0.313CS..  trans-68.1108.5174.2-172.3-9.7000110.1W82 R86 K87 H92W82-D84 PolarHBondContact O-N 2.92Å; D84-R86 PolarHBondContact O-N 2.94Å; D84-R86 VanDerWaalsContact OD1-CB 3.26Å; D84-R86 WeakPolarHBondContact OD1-CB 3.12Å; D84-R86 VanDerWaalsContact OD1-CG 3.3Å; D84-R86 WeakPolarHBondContact OD1-CG 3.1Å; D84-R86 IonicContact OD1-CZ 3.59Å; D84-R86 PolarHBondContact OD1-N 2.87Å; D84-R86 IonicContact OD1-NE 3.74Å; D84-R86 PolarHBondContact OD1-NE 3.1Å; D84-R86 IonicContact OD1-NH2 2.7Å; D84-R86 IonicContact OD2-CZ 2.71Å; D84-R86 IonicContact OD2-NE 3.2Å; D84-R86 PolarHBondContact OD2-NE 2.9Å; D84-R86 VanDerWaalsContact OD2-NE 3.16Å; D84-R86 IonicContact OD2-NH2 2.99Å; D84-R86 PolarHBondContact OD2-NH2 3.34Å; D84-K87 PolarHBondContact O-N 2.81Å; D84-H92 PolarHBondContact N-CE1 2.89Å; D84-H92 PolarHBondContact O-NE2 3.11Å
85K88.5Confident94.1Very high89 Ų8958.8 Ų58.839%0.38730%0.301SS..THydrogen-bonded Turntrans-63.9-15.2179.5-70.7-173.1166.4-169.70114.3C83 K87 P170 E171 T172 Q173C83-K85 PolarHBondContact O-N 2.85Å; C83-K85 VanDerWaalsContact O-N 3.11Å; K85-K87 PolarHBondContact O-N 2.88Å; K85-P170 PolarHBondContact NZ-O 3.46Å; K85-E171 VanDerWaalsContact NZ-C 3.32Å; K85-E171 PolarHBondContact NZ-O 3.13Å; K85-E171 VanDerWaalsContact NZ-O 3.12Å; K85-T172 WeakPolarHBondContact CE-O 3.37Å; K85-T172 PolarHBondContact NZ-O 3.37Å; K85-Q173 VanDerWaalsContact CE-NE2 3.32Å; K85-Q173 VanDerWaalsContact CE-OE1 3.22Å
86R89Confident94.2Very high218 Ų21854.6 Ų54.682%0.82328%0.281SS*.THydrogen-bonded Turntrans-74.9-11.3179.2-57.6173-64174.33.3112.3D84D84-R86 PolarHBondContact O-N 2.94Å; D84-R86 VanDerWaalsContact OD1-CB 3.26Å; D84-R86 WeakPolarHBondContact OD1-CB 3.12Å; D84-R86 VanDerWaalsContact OD1-CG 3.3Å; D84-R86 WeakPolarHBondContact OD1-CG 3.1Å; D84-R86 IonicContact OD1-CZ 3.59Å; D84-R86 PolarHBondContact OD1-N 2.87Å; D84-R86 IonicContact OD1-NE 3.74Å; D84-R86 PolarHBondContact OD1-NE 3.1Å; D84-R86 IonicContact OD1-NH2 2.7Å; D84-R86 IonicContact OD2-CZ 2.71Å; D84-R86 IonicContact OD2-NE 3.2Å; D84-R86 PolarHBondContact OD2-NE 2.9Å; D84-R86 VanDerWaalsContact OD2-NE 3.16Å; D84-R86 IonicContact OD2-NH2 2.99Å; D84-R86 PolarHBondContact OD2-NH2 3.34Å
87K92.3Very high94.3Very high116 Ų11658.8 Ų58.850%0.50430%0.3SS..SBendtrans-116149.8178.9-61-178.2-177.3-177.80109.8D84 K85 A91D84-K87 PolarHBondContact O-N 2.81Å; K85-K87 PolarHBondContact O-N 2.88Å; K87-A91 HydrophobicContact CB-CB 4.31Å
88T94Very high94.3Very high80 Ų8059.8 Ų59.849%0.49130%0.298SS..  trans-66.4158.1166.562.70000109.7A90 A91 H92 E163T88-A90 VanDerWaalsContact C-N 3.28Å; T88-A90 PolarHBondContact O-N 3.38Å; T88-A91 PolarHBondContact O-N 3.39Å; T88-A91 VanDerWaalsContact O-N 3.14Å; T88-A91 VanDerWaalsContact OG1-CB 3.24Å; T88-A91 WeakPolarHBondContact OG1-CB 3.34Å; T88-A91 PolarHBondContact OG1-N 2.88Å; T88-H92 PolarHBondContact O-CD2 3.49Å; T88-H92 VanDerWaalsContact O-CD2 3.22Å; T88-H92 PolarHBondContact O-N 3.34Å; T88-E163 WeakPolarHBondContact CB-OE1 3.39Å
89I95.5Very high94.3Very high4 Ų457.7 Ų57.72%0.02129%0.291CS..THydrogen-bonded Turntrans-65.3-39.6-179.9-59.6-56.7000109.6C83 A91 H92 L94 V159 L162 E163 L166 L174C83-I89 WeakPolarHBondContact SG-CD1 3.16Å; I89-A91 VanDerWaalsContact C-N 3.28Å; I89-A91 PolarHBondContact O-N 3.12Å; I89-H92 WeakPolarHBondContact O-CB 3.23Å; I89-H92 PolarHBondContact O-N 2.86Å; I89-H92 VanDerWaalsContact O-N 3.13Å; I89-L94 HydrophobicContact CG2-CD1 3.99Å; I89-V159 HydrophobicContact CB-CG1 4.08Å; I89-V159 HydrophobicContact CG2-CB 4.38Å; I89-V159 HydrophobicContact CG2-CG1 4.04Å; I89-V159 HydrophobicContact CG2-CG2 4.06Å; I89-L162 HydrophobicContact CG1-CB 4.17Å; I89-L162 HydrophobicContact CG2-CD1 4.19Å; I89-E163 HydrophobicContact CB-CG 3.79Å; I89-E163 HydrophobicContact CG1-CG 3.7Å; I89-E163 PolarHBondContact N-OE1 3.3Å; I89-L166 HydrophobicContact CD1-CD1 3.77Å; I89-L166 HydrophobicContact CG1-CD1 4.06Å; I89-L174 HydrophobicContact CD1-CD2 3.64Å
90A94.8Very high94.4Very high64 Ų6458.6 Ų58.653%0.52929%0.294SS..G310 helixtrans-56.3-40.3172.800000112.7T88 H92 N93 V159 E163T88-A90 VanDerWaalsContact C-N 3.28Å; T88-A90 PolarHBondContact O-N 3.38Å; A90-H92 PolarHBondContact O-N 2.77Å; A90-N93 PolarHBondContact O-N 3.46Å; A90-N93 VanDerWaalsContact O-N 3.14Å; A90-V159 HydrophobicContact CB-CG1 4.08Å; A90-E163 PolarHBondContact N-OE1 3.35Å
91A94.6Very high94.6Very high53 Ų5358 Ų5844%0.43829%0.29SS..G310 helixtrans-70.3-13.2-17900000114.2K87 T88 I89 N93K87-A91 HydrophobicContact CB-CB 4.31Å; T88-A91 PolarHBondContact O-N 3.39Å; T88-A91 VanDerWaalsContact O-N 3.14Å; T88-A91 VanDerWaalsContact OG1-CB 3.24Å; T88-A91 WeakPolarHBondContact OG1-CB 3.34Å; T88-A91 PolarHBondContact OG1-N 2.88Å; I89-A91 VanDerWaalsContact C-N 3.28Å; I89-A91 PolarHBondContact O-N 3.12Å; A91-N93 VanDerWaalsContact C-N 3.26Å
92H93.4Very high94.7Very high18 Ų1857.2 Ų57.28%0.08329%0.285CS..G310 helixtrans-73-19.6172.3-78.8-82.9000113C83 D84 T88 I89 A90 L94 T189C83-H92 PolarHBondContact SG-NE2 3.34Å; D84-H92 PolarHBondContact N-CE1 2.89Å; D84-H92 PolarHBondContact O-NE2 3.11Å; T88-H92 PolarHBondContact O-CD2 3.49Å; T88-H92 VanDerWaalsContact O-CD2 3.22Å; T88-H92 PolarHBondContact O-N 3.34Å; I89-H92 WeakPolarHBondContact O-CB 3.23Å; I89-H92 PolarHBondContact O-N 2.86Å; I89-H92 VanDerWaalsContact O-N 3.13Å; A90-H92 PolarHBondContact O-N 2.77Å; H92-L94 VanDerWaalsContact C-N 3.33Å; H92-L94 HydrophobicContact CB-CD2 3.61Å; H92-L94 HydrophobicContact CB-CG 3.94Å; H92-L94 PolarHBondContact O-N 3.09Å; H92-T189 WeakPolarHBondContact O-CB 3.44Å; H92-T189 VanDerWaalsContact O-CG2 3.25Å; H92-T189 WeakPolarHBondContact O-CG2 3.45Å
93N94.7Very high94.9Very high72 Ų7251 Ų5139%0.38526%0.262SS..  trans50.754.1-177.2-164.318.5000111.3A90 A91 T189 H190 N191A90-N93 PolarHBondContact O-N 3.46Å; A90-N93 VanDerWaalsContact O-N 3.14Å; A91-N93 VanDerWaalsContact C-N 3.26Å; N93-T189 CarbonylContact O-C 3.58Å; N93-T189 VanDerWaalsContact O-CA 3.3Å; N93-T189 WeakPolarHBondContact O-CA 3.49Å; N93-H190 PolarHBondContact O-N 2.88Å; N93-N191 PolarHBondContact ND2-OD1 2.98Å
94L96.3Very high94.9Very high7 Ų750.6 Ų50.64%0.03726%0.259CS..BIsolated β-bridgetrans-64140.1-173.7-60.9179.1000110.9I89 H92 F96 I99 F176 T189I89-L94 HydrophobicContact CG2-CD1 3.99Å; H92-L94 VanDerWaalsContact C-N 3.33Å; H92-L94 HydrophobicContact CB-CD2 3.61Å; H92-L94 HydrophobicContact CB-CG 3.94Å; H92-L94 PolarHBondContact O-N 3.09Å; L94-F96 HydrophobicContact CB-CE1 4.21Å; L94-F96 HydrophobicContact CB-CE2 4.14Å; L94-F96 HydrophobicContact CB-CZ 3.95Å; L94-F96 HydrophobicContact CD1-CE1 4.12Å; L94-F96 HydrophobicContact CD1-CZ 4.31Å; L94-I99 HydrophobicContact CB-CD1 4.14Å; L94-I99 HydrophobicContact CD1-CD1 4.33Å; L94-I99 HydrophobicContact CD2-CD1 4.16Å; L94-I99 HydrophobicContact CG-CD1 4.45Å; L94-F176 HydrophobicContact CD1-CE1 4.11Å; L94-F176 HydrophobicContact CD1-CZ 3.93Å; L94-F176 HydrophobicContact CD2-CD2 4.34Å; L94-F176 HydrophobicContact CD2-CE1 4.5Å; L94-F176 HydrophobicContact CD2-CE2 3.62Å; L94-F176 HydrophobicContact CD2-CZ 3.71Å; L94-F176 HydrophobicContact CG-CZ 4.49Å; L94-T189 HydrophobicContact CD2-CG2 4.28Å
95N96.8Very high94.9Very high26 Ų2649.6 Ų49.614%0.13925%0.254CS..  trans-94.493.6166.3-177.7-9.5000108.2D97 N98 S187 W188 H190N95-D97 PolarHBondContact O-N 3.34Å; N95-D97 PolarHBondContact OD1-N 2.93Å; N95-N98 HydrophobicContact CB-CB 4.35Å; N95-N98 PolarHBondContact ND2-ND2 2.93Å; N95-N98 PolarHBondContact O-N 3.5Å; N95-N98 VanDerWaalsContact O-N 3.09Å; N95-S187 WeakPolarHBondContact CB-O 3.33Å; N95-S187 PolarHBondContact ND2-O 3.42Å; N95-W188 PolarHBondContact N-O 2.87Å; N95-H190 VanDerWaalsContact CG-CE1 3.45Å
96F96.6Very high94.9Very high28 Ų2846 Ų4612%0.12324%0.239CC..G310 helixtrans-61.4-29.3-173.1-62.9-86.2000113.2L94 N98 I99 Y102 Y138 D155 F158 V159L94-F96 HydrophobicContact CB-CE1 4.21Å; L94-F96 HydrophobicContact CB-CE2 4.14Å; L94-F96 HydrophobicContact CB-CZ 3.95Å; L94-F96 HydrophobicContact CD1-CE1 4.12Å; L94-F96 HydrophobicContact CD1-CZ 4.31Å; F96-N98 VanDerWaalsContact C-N 3.26Å; F96-N98 PolarHBondContact O-N 3.42Å; F96-I99 PolarHBondContact O-N 3.32Å; F96-Y102 VanDerWaalsContact CD1-OH 3.28Å; F96-Y102 WeakPolarHBondContact CD1-OH 3.4Å; F96-Y138 WeakPolarHBondContact CD1-OH 3.26Å; F96-D155 WeakPolarHBondContact CB-OD2 3.37Å; F96-D155 HydrophobicContact CD1-CB 4.43Å; F96-D155 HydrophobicContact CD2-CB 3.68Å; F96-D155 WeakPolarHBondContact CD2-OD2 3.32Å; F96-D155 HydrophobicContact CE1-CB 4.48Å; F96-D155 HydrophobicContact CE2-CB 3.73Å; F96-D155 HydrophobicContact CG-CB 4.07Å; F96-D155 WeakPolarHBondContact CG-OD2 3.44Å; F96-D155 HydrophobicContact CZ-CB 4.15Å; F96-F158 HydrophobicContact CD1-CD1 4.44Å; F96-F158 HydrophobicContact CE1-CD1 4.14Å; F96-V159 HydrophobicContact CE1-CG2 4.15Å; F96-V159 HydrophobicContact CZ-CG2 3.52Å
97D95.4Very high94.3Very high134 Ų13440.4 Ų40.472%0.71722%0.221SC*.G310 helixtrans-71.1-23.1179.3-62.7-29000112.5N95N95-D97 PolarHBondContact O-N 3.34Å; N95-D97 PolarHBondContact OD1-N 2.93Å
98N96.9Very high92.9Very high52 Ų5236.3 Ų36.328%0.27821%0.207SC..G310 helixtrans-92.1-5176.8-80.8-10.7000113.5N95 F96 V182 S187N95-N98 HydrophobicContact CB-CB 4.35Å; N95-N98 PolarHBondContact ND2-ND2 2.93Å; N95-N98 PolarHBondContact O-N 3.5Å; N95-N98 VanDerWaalsContact O-N 3.09Å; F96-N98 VanDerWaalsContact C-N 3.26Å; F96-N98 PolarHBondContact O-N 3.42Å; N98-V182 HydrophobicContact CB-CG1 3.99Å; N98-V182 HydrophobicContact CB-CG2 3.95Å; N98-S187 WeakPolarHBondContact ND2-CB 3.32Å; N98-S187 PolarHBondContact ND2-O 2.9Å; N98-S187 PolarHBondContact ND2-OG 3.03Å
99I97.6Very high91.1Very high12 Ų1237.9 Ų37.96%0.06221%0.213CC..  trans-101.5115.9179-60.6169.5000108.9L94 F96 G101 Y102 F176 V178 W188L94-I99 HydrophobicContact CB-CD1 4.14Å; L94-I99 HydrophobicContact CD1-CD1 4.33Å; L94-I99 HydrophobicContact CD2-CD1 4.16Å; L94-I99 HydrophobicContact CG-CD1 4.45Å; F96-I99 PolarHBondContact O-N 3.32Å; I99-G101 VanDerWaalsContact CG2-O 3.32Å; I99-G101 WeakPolarHBondContact CG2-O 3.28Å; I99-Y102 HydrophobicContact CB-CE1 4.44Å; I99-Y102 HydrophobicContact CB-CE2 4.49Å; I99-Y102 WeakPolarHBondContact CB-OH 3.31Å; I99-Y102 HydrophobicContact CD1-CE1 4Å; I99-Y102 HydrophobicContact CG2-CD1 4.24Å; I99-Y102 HydrophobicContact CG2-CD2 4.34Å; I99-Y102 HydrophobicContact CG2-CE1 3.7Å; I99-Y102 HydrophobicContact CG2-CE2 3.79Å; I99-Y102 HydrophobicContact CG2-CG 4.49Å; I99-Y102 VanDerWaalsContact CG2-CZ 3.41Å; I99-F176 HydrophobicContact CD1-CG 4.33Å; I99-F176 HydrophobicContact CG2-CB 4.08Å; I99-V178 HydrophobicContact CG1-CG1 4.27Å; I99-W188 HydrophobicContact CG1-CB 4.15Å
100F97.8Very high88.9Confident45 Ų4545.6 Ų45.620%0.19724%0.242CC..  trans-68.5-37.5-176.9179.8-104.2000112.6V28 F29 Y78 R128 V177V28-F100 HydrophobicContact CG1-CD1 4.02Å; V28-F100 HydrophobicContact CG1-CE1 3.97Å; F29-F100 AromaticContact CD1-CE1 3.55Å; F29-F100 HydrophobicContact CD1-CE1 3.55Å; F29-F100 AromaticContact CD1-CZ 3.65Å; F29-F100 HydrophobicContact CD1-CZ 3.65Å; F29-F100 HydrophobicContact CE1-CD1 4.47Å; F29-F100 AromaticContact CE1-CE1 3.66Å; F29-F100 HydrophobicContact CE1-CE1 3.66Å; F29-F100 AromaticContact CE1-CZ 3.99Å; F29-F100 HydrophobicContact CE1-CZ 3.99Å; F29-F100 HydrophobicContact CG-CE1 4.13Å; F29-F100 HydrophobicContact CG-CZ 4.45Å; F29-F100 HydrophobicContact CZ-CE1 4.31Å; Y78-F100 HydrophobicContact CD1-CB 4.13Å; Y78-F100 HydrophobicContact CD1-CD1 4.29Å; Y78-F100 HydrophobicContact CD1-CG 4.13Å; Y78-F100 HydrophobicContact CE1-CB 3.77Å; Y78-F100 HydrophobicContact CE1-CD1 4Å; Y78-F100 AromaticContact CE1-CD2 3.72Å; Y78-F100 HydrophobicContact CE1-CD2 3.72Å; Y78-F100 HydrophobicContact CE1-CE2 4.28Å; Y78-F100 AromaticContact CE1-CG 3.55Å; Y78-F100 HydrophobicContact CE1-CG 3.55Å; F100-R128 VanDerWaalsContact CE2-NH2 3.33Å; F100-V177 HydrophobicContact CB-CG1 4.37Å; F100-V177 WeakPolarHBondContact CB-O 3.25Å; F100-V177 HydrophobicContact CD1-CG1 3.95Å; F100-V177 PolarHBondContact N-O 2.8Å
101G97.9Very high86.8Confident0 Ų052.2 Ų52.20%025%0.253CS..EExtended strand (participates in β ladder)trans-173.6177.2179.300000111.5I99 V177I99-G101 VanDerWaalsContact CG2-O 3.32Å; I99-G101 WeakPolarHBondContact CG2-O 3.28Å; G101-V177 PolarHBondContact N-O 2.86Å; G101-V177 PolarHBondContact O-N 2.89Å
102Y97.9Very high84.6Confident3 Ų354 Ų541%0.01225%0.254CS..EExtended strand (participates in β ladder)trans-130.9142.6-177.5-46.6-110.3000109.1F96 I99 L127 Y138 F158 L162 L174 L175 F176F96-Y102 VanDerWaalsContact CD1-OH 3.28Å; F96-Y102 WeakPolarHBondContact CD1-OH 3.4Å; I99-Y102 HydrophobicContact CB-CE1 4.44Å; I99-Y102 HydrophobicContact CB-CE2 4.49Å; I99-Y102 WeakPolarHBondContact CB-OH 3.31Å; I99-Y102 HydrophobicContact CD1-CE1 4Å; I99-Y102 HydrophobicContact CG2-CD1 4.24Å; I99-Y102 HydrophobicContact CG2-CD2 4.34Å; I99-Y102 HydrophobicContact CG2-CE1 3.7Å; I99-Y102 HydrophobicContact CG2-CE2 3.79Å; I99-Y102 HydrophobicContact CG2-CG 4.49Å; I99-Y102 VanDerWaalsContact CG2-CZ 3.41Å; Y102-L127 PolarHBondContact N-O 3.39Å; Y102-L127 PolarHBondContact O-N 3.02Å; Y102-Y138 HydrophobicContact CE2-CE1 4.36Å; Y102-F158 HydrophobicContact CD1-CE1 4.07Å; Y102-F158 HydrophobicContact CD1-CZ 4.39Å; Y102-F158 AromaticContact CD2-CE1 3.78Å; Y102-F158 HydrophobicContact CD2-CE1 3.78Å; Y102-F158 AromaticContact CD2-CZ 3.75Å; Y102-F158 HydrophobicContact CD2-CZ 3.75Å; Y102-F158 AromaticContact CE1-CE1 3.88Å; Y102-F158 HydrophobicContact CE1-CE1 3.88Å; Y102-F158 AromaticContact CE2-CE1 3.61Å; Y102-F158 HydrophobicContact CE2-CE1 3.61Å; Y102-F158 HydrophobicContact CE2-CZ 4.04Å; Y102-F158 HydrophobicContact CG-CE1 4.07Å; Y102-F158 HydrophobicContact CG-CZ 4.01Å; Y102-F158 AromaticContact CZ-CE1 3.68Å; Y102-L162 HydrophobicContact CD1-CD1 4.5Å; Y102-L174 HydrophobicContact CD1-CD1 4.35Å; Y102-L175 CarbonylContact C-O 3.59Å; Y102-L175 WeakPolarHBondContact CA-O 2.86Å; Y102-F176 AromaticContact CD1-CD1 3.53Å; Y102-F176 HydrophobicContact CD1-CD1 3.53Å; Y102-F176 AromaticContact CD1-CE1 3.92Å; Y102-F176 HydrophobicContact CD1-CE1 3.92Å; Y102-F176 AromaticContact CE1-CD1 3.76Å; Y102-F176 HydrophobicContact CE1-CD1 3.76Å; Y102-F176 HydrophobicContact CE1-CE1 4.04Å
103I97Very high82.9Confident0 Ų062.4 Ų62.40%029%0.291CS..EExtended strand (participates in β ladder)trans-126.1125.2177.9-64175.1000108.4V28 L69 W124 I125 L175 V177V28-I103 HydrophobicContact CG2-CD1 4.46Å; V28-I103 HydrophobicContact CG2-CG1 4Å; L69-I103 HydrophobicContact CD1-CD1 4.3Å; L69-I103 HydrophobicContact CD2-CD1 3.84Å; L69-I103 HydrophobicContact CD2-CG2 4.25Å; L69-I103 HydrophobicContact CG-CD1 4.42Å; I103-W124 HydrophobicContact CG2-CE3 3.64Å; I103-W124 HydrophobicContact CG2-CZ3 4.18Å; I103-I125 CarbonylContact C-O 3.02Å; I103-I125 WeakPolarHBondContact CA-O 3.45Å; I103-L175 HydrophobicContact CB-CB 4.31Å; I103-L175 HydrophobicContact CG2-CD1 4.42Å; I103-L175 PolarHBondContact N-O 3.04Å; I103-L175 PolarHBondContact O-N 3.22Å; I103-V177 HydrophobicContact CD1-CG2 3.7Å; I103-V177 HydrophobicContact CG1-CG2 3.99Å
104L94.8Very high81.4Confident1 Ų167.3 Ų67.31%0.00532%0.317CS..EExtended strand (participates in β ladder)trans-96.4132.4169.5-59.3171.8000109.2W124 I125 L127 T172 Q173 L174L104-W124 CarbonylContact O-C 3.58Å; L104-W124 WeakPolarHBondContact O-CA 3.38Å; L104-I125 HydrophobicContact CB-CB 4.21Å; L104-I125 PolarHBondContact N-O 2.7Å; L104-I125 PolarHBondContact O-N 3.16Å; L104-L127 HydrophobicContact CD1-CD1 3.95Å; L104-L127 HydrophobicContact CG-CD1 4.09Å; L104-T172 HydrophobicContact CB-CG2 3.93Å; L104-T172 HydrophobicContact CD2-CG2 3.9Å; L104-T172 HydrophobicContact CG-CG2 4.4Å; L104-Q173 CarbonylContact C-O 3.58Å; L104-Q173 WeakPolarHBondContact CA-O 3.47Å; L104-L174 HydrophobicContact CD2-CB 3.99Å; L104-L174 HydrophobicContact CD2-CD1 3.6Å; L104-L174 HydrophobicContact CD2-CG 4.33Å; L104-L174 HydrophobicContact CG-CD1 4.5Å
105N91.4Very high79.5Confident20 Ų2072.6 Ų72.611%0.10735%0.345CS..EExtended strand (participates in β ladder)trans-107.1109.3163.4-174.8-20.9000108.4S122 W124 T172 Q173N105-S122 PolarHBondContact ND2-OG 3.32Å; N105-S122 WeakPolarHBondContact OD1-CB 3.45Å; N105-S122 PolarHBondContact OD1-OG 3.37Å; N105-W124 HydrophobicContact CB-CD2 4.28Å; N105-W124 HydrophobicContact CB-CE3 3.64Å; N105-W124 HydrophobicContact CB-CH2 3.94Å; N105-W124 HydrophobicContact CB-CZ3 3.47Å; N105-W124 VanDerWaalsContact CB-CZ3 3.47Å; N105-W124 WeakPolarHBondContact ND2-CH2 3.44Å; N105-W124 WeakPolarHBondContact ND2-CZ2 2.89Å; N105-W124 WeakPolarHBondContact ND2-CZ3 3.09Å; N105-T172 CarbonylContact O-C 3.53Å; N105-T172 VanDerWaalsContact O-CA 3.23Å; N105-T172 WeakPolarHBondContact O-CA 3.36Å; N105-Q173 HydrophobicContact CB-CB 4.33Å; N105-Q173 PolarHBondContact N-O 2.96Å; N105-Q173 PolarHBondContact O-N 3.35Å
106T87.5Confident77.5Confident13 Ų1375 Ų758%0.0836%0.36CS..EExtended strand (participates in β ladder)trans-116.3145.4178.6-167.50000110.8S108 H123 I125 T172T106-S108 PolarHBondContact O-N 2.97Å; T106-H123 HydrophobicContact CG2-CB 3.97Å; T106-H123 PolarHBondContact N-O 2.99Å; T106-H123 PolarHBondContact O-N 3.11Å; T106-I125 HydrophobicContact CG2-CD1 4.19Å; T106-T172 WeakPolarHBondContact CB-OG1 3.43Å; T106-T172 PolarHBondContact OG1-OG1 3.39Å
107F77.8Confident75.5Confident101 Ų10177.1 Ų77.144%0.44337%0.373SS..EExtended strand (participates in β ladder)trans-79120.5169.7-68.8-77.3000108.9N109 E171F107-N109 PolarHBondContact O-N 2.92Å; F107-E171 HydrophobicContact CD2-CB 3.8Å; F107-E171 HydrophobicContact CE2-CB 4.32Å
108S62.1Low73.1Confident30 Ų3075.7 Ų75.721%0.2137%0.371CS..  trans-78.558-172.6175.60000112.8T106 R110 S120 K144T106-S108 PolarHBondContact O-N 2.97Å; S108-R110 PolarHBondContact O-N 3.45Å; S108-S120 WeakPolarHBondContact O-CB 3.48Å; S108-S120 PolarHBondContact O-OG 3.31Å; S108-K144 PolarHBondContact OG-NZ 2.94Å
109N55.6Low70.8Confident113 Ų11383.8 Ų83.860%0.60440%0.399SS*.  trans-53.299.5-176.8-76.9-11.2000111.4F107 R111 S120F107-N109 PolarHBondContact O-N 2.92Å; N109-R111 PolarHBondContact O-N 2.84Å; N109-S120 WeakPolarHBondContact CA-OG 3.35Å; N109-S120 PolarHBondContact N-OG 2.93Å
110R50.9Low68.9Low166 Ų16684.2 Ų84.263%0.62640%0.403SS*.  trans-80.4114.3171.2-66.2-157.4-156.6-151.78.8106.9S108 L117S108-R110 PolarHBondContact O-N 3.45Å; R110-L117 PolarHBondContact O-N 2.85Å
111R48.8Very low67.5Low203 Ų20384 Ų8477%0.76641%0.414SS*.EExtended strand (participates in β ladder)trans-80.3116.6161-69.3-171.9179.4-175.51.1107.5N109 T116N109-R111 PolarHBondContact O-N 2.84Å; R111-T116 HydrophobicContact CG-CG2 4.07Å
112I49.8Very low66.6Low91 Ų9185.4 Ų85.447%0.46742%0.423SS..EExtended strand (participates in β ladder)trans-110.8114.2163.1-57.9-170.8000104.9L115 L117I112-L115 PolarHBondContact N-O 2.84Å; I112-L115 PolarHBondContact O-N 2.87Å; I112-L117 HydrophobicContact CB-CD1 4.48Å; I112-L117 HydrophobicContact CD1-CD1 3.51Å; I112-L117 HydrophobicContact CG1-CD1 3.82Å
113F58.1Low66.2Low194 Ų19485.6 Ų85.685%0.85142%0.424SS*.THydrogen-bonded Turntrans54.7-143.6-163.4-56.2-81.8000112L115F113-L115 PolarHBondContact O-N 2.95Å
114N61.4Low66Low175 Ų17585.6 Ų85.694%0.93642%0.424SS*.THydrogen-bonded Turntrans-826.9175.6-64.9-16.3000113.1
115L58.1Low66Low117 Ų11785.7 Ų85.761%0.61342%0.424SS*.EExtended strand (participates in β ladder)trans-103.1122.5178.7-166.471.7000110.4I112 F113 L117I112-L115 PolarHBondContact N-O 2.84Å; I112-L115 PolarHBondContact O-N 2.87Å; F113-L115 PolarHBondContact O-N 2.95Å; L115-L117 PolarHBondContact O-N 2.93Å
116T55.1Low66.2Low76 Ų7684.7 Ų84.747%0.46642%0.419SS..EExtended strand (participates in β ladder)trans-76.6114163.940.90000108.6R111R111-T116 HydrophobicContact CG-CG2 4.07Å
117L53.9Low66.8Low74 Ų7484.1 Ų84.139%0.38742%0.416SS..  trans-63.2128.2175.6-80.4164.3000109.7R110 I112 L115 Y119R110-L117 PolarHBondContact O-N 2.85Å; I112-L117 HydrophobicContact CB-CD1 4.48Å; I112-L117 HydrophobicContact CD1-CD1 3.51Å; I112-L117 HydrophobicContact CG1-CD1 3.82Å; L115-L117 PolarHBondContact O-N 2.93Å; L117-Y119 PolarHBondContact O-N 3.41Å
118P44Very low67.7Low104 Ų10481.3 Ų81.368%0.67540%0.402SS*.SBendtrans-69.90.3-170.523-31.7000115.9
119Y49.8Very low69.4Low222 Ų22282.8 Ų82.887%0.87141%0.405SS*.  trans-146.495.1176.6-69-81.1000111.4L117L117-Y119 PolarHBondContact O-N 3.41Å
120S58.2Low71.3Confident21 Ų2178.2 Ų78.215%0.14738%0.38CS..  trans-116109.9159.152.70000108S108 N109S108-S120 WeakPolarHBondContact O-CB 3.48Å; S108-S120 PolarHBondContact O-OG 3.31Å; N109-S120 WeakPolarHBondContact CA-OG 3.35Å; N109-S120 PolarHBondContact N-OG 2.93Å
121G67.9Low73.4Confident41 Ų4174.7 Ų74.742%0.42337%0.371SS..  trans-56.3166.3-17800000113.2H123G121-H123 PolarHBondContact O-N 3.49Å
122S78.3Confident75.4Confident28 Ų2868 Ų6820%0.19635%0.348CS..EExtended strand (participates in β ladder)trans-50.9132.4172.7-74.50000110.9C20 N105C20-S122 PolarHBondContact SG-O 3.44Å; N105-S122 PolarHBondContact ND2-OG 3.32Å; N105-S122 WeakPolarHBondContact OD1-CB 3.45Å; N105-S122 PolarHBondContact OD1-OG 3.37Å
123H89.6Confident77.3Confident7 Ų768.1 Ų68.13%0.03235%0.35CS..EExtended strand (participates in β ladder)trans-111.7119172-175.558000108.5T106 G121 I125 D142 K144T106-H123 HydrophobicContact CG2-CB 3.97Å; T106-H123 PolarHBondContact N-O 2.99Å; T106-H123 PolarHBondContact O-N 3.11Å; G121-H123 PolarHBondContact O-N 3.49Å; H123-I125 VanDerWaalsContact CD2-CG1 3.46Å; H123-I125 WeakPolarHBondContact CD2-CG1 3.2Å; H123-D142 IonicContact CD2-OD2 3.16Å; H123-D142 IonicContact CE1-OD1 3.71Å; H123-D142 PolarHBondContact CE1-OD1 2.87Å; H123-D142 IonicContact NE2-OD1 3.76Å; H123-D142 PolarHBondContact NE2-OD1 2.94Å; H123-D142 IonicContact NE2-OD2 2.87Å; H123-D142 PolarHBondContact NE2-OD2 3.5Å; H123-K144 WeakPolarHBondContact CE1-CE 3.44Å; H123-K144 WeakPolarHBondContact ND1-CE 3.27Å; H123-K144 PolarHBondContact ND1-NZ 3.34Å
124W92.7Very high78.8Confident1 Ų166.1 Ų66.10%0.00435%0.348CS..EExtended strand (participates in β ladder)trans-94.3126.2-179.7-59.498.5000109.5C20 A21 A24 Y64 A66 L69 I103 L104 N105 L175C20-W124 HydrophobicContact CB-CB 4.44Å; A21-W124 HydrophobicContact CB-CG 4.01Å; A24-W124 HydrophobicContact CB-CB 3.85Å; Y64-W124 PolarHBondContact O-NE1 3.23Å; A66-W124 HydrophobicContact CB-CH2 3.75Å; A66-W124 HydrophobicContact CB-CZ2 4.33Å; L69-W124 HydrophobicContact CD2-CE3 4.35Å; L69-W124 HydrophobicContact CD2-CH2 4.49Å; L69-W124 HydrophobicContact CD2-CZ3 3.98Å; I103-W124 HydrophobicContact CG2-CE3 3.64Å; I103-W124 HydrophobicContact CG2-CZ3 4.18Å; L104-W124 CarbonylContact O-C 3.58Å; L104-W124 WeakPolarHBondContact O-CA 3.38Å; N105-W124 HydrophobicContact CB-CD2 4.28Å; N105-W124 HydrophobicContact CB-CE3 3.64Å; N105-W124 HydrophobicContact CB-CH2 3.94Å; N105-W124 HydrophobicContact CB-CZ3 3.47Å; N105-W124 VanDerWaalsContact CB-CZ3 3.47Å; N105-W124 WeakPolarHBondContact ND2-CH2 3.44Å; N105-W124 WeakPolarHBondContact ND2-CZ2 2.89Å; N105-W124 WeakPolarHBondContact ND2-CZ3 3.09Å; W124-L175 HydrophobicContact CZ3-CD1 3.88Å
125I94.7Very high80.3Confident2 Ų265 Ų651%0.0134%0.335CS..EExtended strand (participates in β ladder)trans-121.5125.5-179.9-59.1169.3000108.6I103 L104 T106 H123 N140 D142I103-I125 CarbonylContact C-O 3.02Å; I103-I125 WeakPolarHBondContact CA-O 3.45Å; L104-I125 HydrophobicContact CB-CB 4.21Å; L104-I125 PolarHBondContact N-O 2.7Å; L104-I125 PolarHBondContact O-N 3.16Å; T106-I125 HydrophobicContact CG2-CD1 4.19Å; H123-I125 VanDerWaalsContact CD2-CG1 3.46Å; H123-I125 WeakPolarHBondContact CD2-CG1 3.2Å; I125-N140 WeakPolarHBondContact CG2-OD1 3.21Å; I125-D142 HydrophobicContact CB-CB 4.46Å; I125-D142 HydrophobicContact CG1-CB 4.15Å; I125-D142 HydrophobicContact CG2-CB 3.78Å
126G97Very high82.1Confident0 Ų065.6 Ų65.60%033%0.33CS..EExtended strand (participates in β ladder)trans-86.4140.1171.600000112.1L141G126-L141 WeakPolarHBondContact O-CA 3.49Å; G126-L141 WeakPolarHBondContact O-CB 3.15Å; G126-L141 PolarHBondContact O-N 2.96Å
127L98.2Very high84.1Confident0 Ų062.7 Ų62.70%031%0.313CS..EExtended strand (participates in β ladder)trans-129.7141.6169.2-57.1163000108.8Y102 L104 F139 N140 F158 Y161 L162Y102-L127 PolarHBondContact N-O 3.39Å; Y102-L127 PolarHBondContact O-N 3.02Å; L104-L127 HydrophobicContact CD1-CD1 3.95Å; L104-L127 HydrophobicContact CG-CD1 4.09Å; L127-F139 VanDerWaalsContact CA-O 3.27Å; L127-F139 WeakPolarHBondContact CA-O 3.42Å; L127-N140 HydrophobicContact CD2-CB 3.83Å; L127-F158 HydrophobicContact CB-CE2 4.38Å; L127-F158 HydrophobicContact CB-CZ 4.21Å; L127-F158 HydrophobicContact CD1-CE2 4.21Å; L127-F158 HydrophobicContact CD1-CZ 4.15Å; L127-Y161 HydrophobicContact CD1-CE1 4.28Å; L127-Y161 HydrophobicContact CD2-CE1 4.11Å; L127-L162 HydrophobicContact CD1-CD2 3.68Å
128R97.6Very high86.2Confident42 Ų4259.3 Ų59.316%0.15830%0.295CS..EExtended strand (participates in β ladder)trans-150.8143.4179.9-169158.7174.5-158.5-3.9112.3V28 F29 F100 L130 Y138 F139 L141V28-R128 WeakPolarHBondContact O-CD 3.48Å; V28-R128 VanDerWaalsContact O-CZ 3.27Å; V28-R128 PolarHBondContact O-NE 3.4Å; V28-R128 PolarHBondContact O-NH1 2.98Å; F29-R128 PolarHBondContact O-NH1 3.25Å; F100-R128 VanDerWaalsContact CE2-NH2 3.33Å; R128-L130 HydrophobicContact CB-CD1 4.39Å; R128-L130 HydrophobicContact CB-CD2 4.32Å; R128-L130 HydrophobicContact CB-CG 4.08Å; R128-L130 HydrophobicContact CG-CD2 3.61Å; R128-L130 HydrophobicContact CG-CG 3.85Å; R128-Y138 WeakPolarHBondContact O-CA 3.47Å; R128-F139 PolarHBondContact N-O 3.25Å; R128-F139 VanDerWaalsContact N-O 3.17Å; R128-F139 PolarHBondContact O-N 2.87Å; R128-L141 HydrophobicContact CB-CD1 3.97Å
129K97.6Very high88.8Confident61 Ų6154.8 Ų54.827%0.26527%0.265SS..EExtended strand (participates in β ladder)trans-79.5118.2165.3-167.9177.7-172.9162.70107.6Y136 S137 Y138 D155K129-Y136 HydrophobicContact CG-CD1 4.25Å; K129-S137 WeakPolarHBondContact CA-O 3.32Å; K129-Y138 HydrophobicContact CB-CD1 3.92Å; K129-Y138 HydrophobicContact CB-CE1 3.72Å; K129-Y138 HydrophobicContact CD-CE1 4.17Å; K129-Y138 HydrophobicContact CD-CE2 4.16Å; K129-Y138 HydrophobicContact CG-CD1 4.43Å; K129-Y138 HydrophobicContact CG-CE1 4.11Å; K129-Y138 HydrophobicContact CG-CE2 4.22Å; K129-D155 IonicContact NZ-OD1 2.86Å; K129-D155 PolarHBondContact NZ-OD1 2.92Å; K129-D155 IonicContact NZ-OD2 3.72Å
130L96.5Very high91.1Very high18 Ų1845.1 Ų45.19%0.09423%0.228CC..EExtended strand (participates in β ladder)trans-132.9148.6-176.3-62.9172.6000109.8I10 Q30 R128 Y136 S137 F139 L141I10-L130 HydrophobicContact CD1-CD1 4.41Å; I10-L130 HydrophobicContact CG1-CD1 4.3Å; I10-L130 HydrophobicContact CG2-CD1 3.81Å; Q30-L130 HydrophobicContact CG-CD1 4Å; Q30-L130 HydrophobicContact CG-CD2 3.68Å; R128-L130 HydrophobicContact CB-CD1 4.39Å; R128-L130 HydrophobicContact CB-CD2 4.32Å; R128-L130 HydrophobicContact CB-CG 4.08Å; R128-L130 HydrophobicContact CG-CD2 3.61Å; R128-L130 HydrophobicContact CG-CG 3.85Å; L130-Y136 CarbonylContact O-C 3.28Å; L130-Y136 WeakPolarHBondContact O-CA 3.43Å; L130-S137 PolarHBondContact N-O 2.8Å; L130-S137 PolarHBondContact O-N 2.95Å; L130-F139 HydrophobicContact CB-CD2 3.86Å; L130-F139 HydrophobicContact CB-CE2 4.02Å; L130-F139 HydrophobicContact CD1-CD2 4.15Å; L130-F139 HydrophobicContact CD1-CG 4.49Å; L130-F139 HydrophobicContact CG-CD2 4.33Å; L130-L141 HydrophobicContact CD1-CD1 4.45Å
131E94.7Very high92.9Very high92 Ų9244.1 Ų44.143%0.4322%0.221SC..EExtended strand (participates in β ladder)trans-82.5131.2168.8-170.3169.4-174.900109.7K135 Y136E131-K135 WeakPolarHBondContact CA-O 3.33Å; E131-Y136 HydrophobicContact CB-CD1 4.2Å; E131-Y136 HydrophobicContact CB-CE1 3.85Å; E131-Y136 HydrophobicContact CB-CE2 4.14Å; E131-Y136 HydrophobicContact CG-CE2 4.1Å; E131-Y136 PolarHBondContact OE2-OH 2.87Å
132H90.3Very high94.2Very high62 Ų6243 Ų4329%0.28721%0.205SC..EExtended strand (participates in β ladder)trans-151.7131.3175.6-178.9-82.6000108.4N8 I10 D134 K135 F139N8-H132 PolarHBondContact O-CD2 2.65Å; N8-H132 VanDerWaalsContact O-CD2 3.29Å; N8-H132 PolarHBondContact O-NE2 2.77Å; I10-H132 HydrophobicContact CD1-CB 4.18Å; H132-D134 VanDerWaalsContact C-N 3.34Å; H132-D134 PolarHBondContact O-N 2.85Å; H132-K135 PolarHBondContact N-O 2.85Å; H132-K135 PolarHBondContact O-N 3.11Å; H132-K135 VanDerWaalsContact O-O 3.1Å; H132-F139 HydrophobicContact CB-CE2 4.4Å; H132-F139 HydrophobicContact CB-CZ 3.98Å
133D90Very high94.9Very high94 Ų9441.9 Ų41.950%0.50320%0.197SC..THydrogen-bonded Turntrans47.651.5-172.7-59.1-48.1000113.2N8 K135N8-D133 PolarHBondContact ND2-OD1 3.05Å; N8-D133 PolarHBondContact OD1-N 3.42Å; N8-D133 PolarHBondContact OD1-OD1 3.17Å; D133-K135 PolarHBondContact O-N 3.45Å; D133-K135 VanDerWaalsContact O-N 3.13Å
134D89.8Confident95Very high152 Ų15246.1 Ų46.181%0.81322%0.215SC*.THydrogen-bonded Turntrans59.520.7178.7-53.7-48.4000115H132H132-D134 VanDerWaalsContact C-N 3.34Å; H132-D134 PolarHBondContact O-N 2.85Å
135K93.3Very high95Very high152 Ų15248.5 Ų48.566%0.66123%0.228SC*.EExtended strand (participates in β ladder)trans-134.4139.6178-65.2-177.5-176177.60111.7E131 H132 D133E131-K135 WeakPolarHBondContact CA-O 3.33Å; H132-K135 PolarHBondContact N-O 2.85Å; H132-K135 PolarHBondContact O-N 3.11Å; H132-K135 VanDerWaalsContact O-O 3.1Å; D133-K135 PolarHBondContact O-N 3.45Å; D133-K135 VanDerWaalsContact O-N 3.13Å
136Y95.2Very high94.9Very high129 Ų12952.9 Ų52.951%0.50626%0.258SS..EExtended strand (participates in β ladder)trans-79.5134.1169.9-74.5-91.8000110.5K129 L130 E131K129-Y136 HydrophobicContact CG-CD1 4.25Å; L130-Y136 CarbonylContact O-C 3.28Å; L130-Y136 WeakPolarHBondContact O-CA 3.43Å; E131-Y136 HydrophobicContact CB-CD1 4.2Å; E131-Y136 HydrophobicContact CB-CE1 3.85Å; E131-Y136 HydrophobicContact CB-CE2 4.14Å; E131-Y136 HydrophobicContact CG-CE2 4.1Å; E131-Y136 PolarHBondContact OE2-OH 2.87Å
137S97.1Very high94.7Very high15 Ų1560.2 Ų60.211%0.10529%0.29CS..EExtended strand (participates in β ladder)trans-148156.7173.6-73.70000110.4K129 L130 F139 S153K129-S137 WeakPolarHBondContact CA-O 3.32Å; L130-S137 PolarHBondContact N-O 2.8Å; L130-S137 PolarHBondContact O-N 2.95Å; S137-F139 VanDerWaalsContact O-CD2 3.27Å; S137-F139 WeakPolarHBondContact O-CD2 3.38Å; S137-F139 WeakPolarHBondContact O-CE2 3.49Å; S137-S153 PolarHBondContact OG-OG 3.22Å
138Y98.1Very high94.6Very high2 Ų261.6 Ų61.61%0.00830%0.299CS..EExtended strand (participates in β ladder)trans-89.7127.4176.2-67.4-93.3000109.8F96 Y102 R128 K129 V150 V151 A152 D155 F158F96-Y138 WeakPolarHBondContact CD1-OH 3.26Å; Y102-Y138 HydrophobicContact CE2-CE1 4.36Å; R128-Y138 WeakPolarHBondContact O-CA 3.47Å; K129-Y138 HydrophobicContact CB-CD1 3.92Å; K129-Y138 HydrophobicContact CB-CE1 3.72Å; K129-Y138 HydrophobicContact CD-CE1 4.17Å; K129-Y138 HydrophobicContact CD-CE2 4.16Å; K129-Y138 HydrophobicContact CG-CD1 4.43Å; K129-Y138 HydrophobicContact CG-CE1 4.11Å; K129-Y138 HydrophobicContact CG-CE2 4.22Å; Y138-V150 WeakPolarHBondContact O-CA 3.32Å; Y138-V151 WeakPolarHBondContact O-CG2 3.47Å; Y138-V151 PolarHBondContact O-N 3.46Å; Y138-A152 HydrophobicContact CD2-CB 4.07Å; Y138-A152 HydrophobicContact CG-CB 4.43Å; Y138-A152 PolarHBondContact N-O 3.25Å; Y138-D155 VanDerWaalsContact OH-CG 3.28Å; Y138-D155 PolarHBondContact OH-OD1 3.46Å; Y138-F158 HydrophobicContact CD1-CB 4.07Å; Y138-F158 AromaticContact CD1-CD1 3.48Å; Y138-F158 HydrophobicContact CD1-CD1 3.48Å; Y138-F158 VanDerWaalsContact CD1-CD1 3.48Å; Y138-F158 AromaticContact CD1-CD2 3.46Å; Y138-F158 HydrophobicContact CD1-CD2 3.46Å; Y138-F158 VanDerWaalsContact CD1-CD2 3.46Å; Y138-F158 AromaticContact CD1-CE1 3.65Å; Y138-F158 HydrophobicContact CD1-CE1 3.65Å; Y138-F158 AromaticContact CD1-CE2 3.63Å; Y138-F158 HydrophobicContact CD1-CE2 3.63Å; Y138-F158 AromaticContact CD1-CG 3.37Å; Y138-F158 HydrophobicContact CD1-CG 3.37Å; Y138-F158 AromaticContact CD1-CZ 3.73Å; Y138-F158 HydrophobicContact CD1-CZ 3.73Å; Y138-F158 HydrophobicContact CD2-CB 3.69Å; Y138-F158 HydrophobicContact CD2-CD2 4.22Å; Y138-F158 AromaticContact CD2-CG 3.93Å; Y138-F158 HydrophobicContact CD2-CG 3.93Å; Y138-F158 HydrophobicContact CE1-CB 4.15Å; Y138-F158 AromaticContact CE1-CD1 3.31Å; Y138-F158 HydrophobicContact CE1-CD1 3.31Å; Y138-F158 HydrophobicContact CE1-CD2 4.17Å; Y138-F158 AromaticContact CE1-CE1 3.62Å; Y138-F158 HydrophobicContact CE1-CE1 3.62Å; Y138-F158 HydrophobicContact CE1-CE2 4.43Å; Y138-F158 AromaticContact CE1-CG 3.61Å; Y138-F158 HydrophobicContact CE1-CG 3.61Å; Y138-F158 HydrophobicContact CE1-CZ 4.18Å; Y138-F158 HydrophobicContact CE2-CB 3.8Å; Y138-F158 HydrophobicContact CE2-CD1 4.47Å; Y138-F158 HydrophobicContact CE2-CG 4.16Å; Y138-F158 HydrophobicContact CG-CB 3.83Å; Y138-F158 HydrophobicContact CG-CD1 4.12Å; Y138-F158 AromaticContact CG-CD2 3.47Å; Y138-F158 HydrophobicContact CG-CD2 3.47Å; Y138-F158 VanDerWaalsContact CG-CD2 3.47Å; Y138-F158 HydrophobicContact CG-CE2 4.01Å; Y138-F158 AromaticContact CG-CG 3.53Å; Y138-F158 HydrophobicContact CG-CG 3.53Å; Y138-F158 AromaticContact CZ-CD1 3.85Å; Y138-F158 AromaticContact CZ-CG 3.99Å
139F98Very high94.5Very high10 Ų1062.5 Ų62.54%0.04431%0.309CS..EExtended strand (participates in β ladder)trans-111.3135-179.2-69.7-95000111.2I10 L127 R128 L130 H132 S137 L141 P148 V149 V150I10-F139 HydrophobicContact CD1-CD1 3.54Å; I10-F139 HydrophobicContact CD1-CD2 3.94Å; I10-F139 HydrophobicContact CD1-CE1 3.14Å; I10-F139 HydrophobicContact CD1-CE2 3.6Å; I10-F139 HydrophobicContact CD1-CG 3.91Å; I10-F139 HydrophobicContact CD1-CZ 3.19Å; L127-F139 VanDerWaalsContact CA-O 3.27Å; L127-F139 WeakPolarHBondContact CA-O 3.42Å; R128-F139 PolarHBondContact N-O 3.25Å; R128-F139 VanDerWaalsContact N-O 3.17Å; R128-F139 PolarHBondContact O-N 2.87Å; L130-F139 HydrophobicContact CB-CD2 3.86Å; L130-F139 HydrophobicContact CB-CE2 4.02Å; L130-F139 HydrophobicContact CD1-CD2 4.15Å; L130-F139 HydrophobicContact CD1-CG 4.49Å; L130-F139 HydrophobicContact CG-CD2 4.33Å; H132-F139 HydrophobicContact CB-CE2 4.4Å; H132-F139 HydrophobicContact CB-CZ 3.98Å; S137-F139 VanDerWaalsContact O-CD2 3.27Å; S137-F139 WeakPolarHBondContact O-CD2 3.38Å; S137-F139 WeakPolarHBondContact O-CE2 3.49Å; F139-L141 HydrophobicContact CB-CD2 3.84Å; F139-L141 HydrophobicContact CB-CG 4.18Å; F139-P148 HydrophobicContact CD1-CB 3.84Å; F139-V149 CarbonylContact C-O 3.57Å; F139-V149 WeakPolarHBondContact CA-O 3.49Å; F139-V150 HydrophobicContact CD1-CG2 3.91Å; F139-V150 HydrophobicContact CE1-CB 4.45Å; F139-V150 HydrophobicContact CE1-CG2 3.29Å; F139-V150 HydrophobicContact CZ-CG2 3.64Å
140N97.7Very high94.5Very high18 Ų1863.2 Ų63.210%0.09632%0.318CS..EExtended strand (participates in β ladder)trans-81.1114.6159.2-178.2-1.5000109.4I125 L127 D142 L145 V149 V151 Y161I125-N140 WeakPolarHBondContact CG2-OD1 3.21Å; L127-N140 HydrophobicContact CD2-CB 3.83Å; N140-D142 VanDerWaalsContact OD1-CB 3.28Å; N140-D142 WeakPolarHBondContact OD1-CB 3.3Å; N140-D142 PolarHBondContact OD1-N 3.48Å; N140-L145 HydrophobicContact CB-CD1 4.29Å; N140-V149 HydrophobicContact CB-CB 4.49Å; N140-V149 PolarHBondContact N-O 3.5Å; N140-V149 PolarHBondContact O-N 3.46Å; N140-V149 VanDerWaalsContact O-N 3.11Å; N140-V151 HydrophobicContact CB-CG1 3.62Å; N140-Y161 PolarHBondContact ND2-OH 3.25Å
141L97.3Very high94.6Very high0 Ų064 Ų640%032%0.324CS..  trans-109.431.4-178.2-51.2170.1000110.7I10 N27 G126 R128 L130 F139 S143 P148I10-L141 HydrophobicContact CG2-CD2 3.9Å; N27-L141 HydrophobicContact CB-CB 3.79Å; N27-L141 HydrophobicContact CB-CD1 4.21Å; N27-L141 PolarHBondContact ND2-O 3.49Å; N27-L141 WeakPolarHBondContact O-CD1 3.24Å; G126-L141 WeakPolarHBondContact O-CA 3.49Å; G126-L141 WeakPolarHBondContact O-CB 3.15Å; G126-L141 PolarHBondContact O-N 2.96Å; R128-L141 HydrophobicContact CB-CD1 3.97Å; L130-L141 HydrophobicContact CD1-CD1 4.45Å; F139-L141 HydrophobicContact CB-CD2 3.84Å; F139-L141 HydrophobicContact CB-CG 4.18Å; L141-S143 PolarHBondContact O-N 3.22Å; L141-S143 VanDerWaalsContact O-N 3.1Å; L141-P148 HydrophobicContact CD2-CB 3.8Å; L141-P148 HydrophobicContact CD2-CG 3.9Å
142D95.1Very high94.7Very high19 Ų1959.9 Ų59.910%0.10231%0.305CS..  trans-54.8119.3171.3-175.5-10000109.5H12 H123 I125 N140 K144 L145H12-D142 PolarHBondContact CE1-O 3.3Å; H12-D142 VanDerWaalsContact CE1-O 3.23Å; H123-D142 IonicContact CD2-OD2 3.16Å; H123-D142 IonicContact CE1-OD1 3.71Å; H123-D142 PolarHBondContact CE1-OD1 2.87Å; H123-D142 IonicContact NE2-OD1 3.76Å; H123-D142 PolarHBondContact NE2-OD1 2.94Å; H123-D142 IonicContact NE2-OD2 2.87Å; H123-D142 PolarHBondContact NE2-OD2 3.5Å; I125-D142 HydrophobicContact CB-CB 4.46Å; I125-D142 HydrophobicContact CG1-CB 4.15Å; I125-D142 HydrophobicContact CG2-CB 3.78Å; N140-D142 VanDerWaalsContact OD1-CB 3.28Å; N140-D142 WeakPolarHBondContact OD1-CB 3.3Å; N140-D142 PolarHBondContact OD1-N 3.48Å; D142-K144 PolarHBondContact O-N 2.92Å; D142-K144 WeakPolarHBondContact OD1-CB 3.38Å; D142-K144 PolarHBondContact OD1-N 2.93Å; D142-L145 HydrophobicContact CB-CD1 3.89Å; D142-L145 HydrophobicContact CB-CG 3.97Å; D142-L145 VanDerWaalsContact O-CB 3.28Å; D142-L145 WeakPolarHBondContact O-CB 3.26Å; D142-L145 PolarHBondContact O-N 3.18Å
143S92.8Very high95Very high3 Ų360.3 Ų60.32%0.02132%0.315CS..THydrogen-bonded Turntrans-57.9-17.9177.5620000113.7E13 R14 Q15 H23 L141 L145E13-S143 WeakPolarHBondContact O-CA 3.33Å; E13-S143 WeakPolarHBondContact O-CB 3.19Å; R14-S143 CarbonylContact C-O 3.54Å; R14-S143 VanDerWaalsContact CA-O 3.3Å; R14-S143 WeakPolarHBondContact CA-O 3.39Å; Q15-S143 WeakPolarHBondContact CB-OG 3.01Å; Q15-S143 PolarHBondContact N-O 3.23Å; H23-S143 VanDerWaalsContact CB-CB 3.48Å; L141-S143 PolarHBondContact O-N 3.22Å; L141-S143 VanDerWaalsContact O-N 3.1Å; S143-L145 VanDerWaalsContact C-N 3.32Å
144K91.6Very high95.4Very high96 Ų9658.9 Ų58.942%0.41731%0.31SS..THydrogen-bonded Turntrans-73.9-19.9170.8-69.3178.9179.2158.90113.8Q15 S108 H123 D142Q15-K144 VanDerWaalsContact OE1-CG 3.27Å; S108-K144 PolarHBondContact OG-NZ 2.94Å; H123-K144 WeakPolarHBondContact CE1-CE 3.44Å; H123-K144 WeakPolarHBondContact ND1-CE 3.27Å; H123-K144 PolarHBondContact ND1-NZ 3.34Å; D142-K144 PolarHBondContact O-N 2.92Å; D142-K144 WeakPolarHBondContact OD1-CB 3.38Å; D142-K144 PolarHBondContact OD1-N 2.93Å
145L92.7Very high95.7Very high51 Ų5153.9 Ų53.927%0.26728%0.283SS..SBendtrans-75145177.3-62.3168.8000110.7H12 N140 D142 S143 K147 V149H12-L145 PolarHBondContact NE2-O 3.18Å; H12-L145 VanDerWaalsContact NE2-O 3.13Å; N140-L145 HydrophobicContact CB-CD1 4.29Å; D142-L145 HydrophobicContact CB-CD1 3.89Å; D142-L145 HydrophobicContact CB-CG 3.97Å; D142-L145 VanDerWaalsContact O-CB 3.28Å; D142-L145 WeakPolarHBondContact O-CB 3.26Å; D142-L145 PolarHBondContact O-N 3.18Å; S143-L145 VanDerWaalsContact C-N 3.32Å; L145-K147 WeakPolarHBondContact CB-O 3.45Å; L145-K147 PolarHBondContact O-N 3.06Å; L145-V149 HydrophobicContact CD1-CB 4.29Å; L145-V149 HydrophobicContact CD1-CG2 3.95Å; L145-V149 HydrophobicContact CD2-CG2 4.45Å
146C91.6Very high95.9Very high95 Ų9552.5 Ų52.564%0.64228%0.283SS*.SBendtrans-65.8-28175.2-67.90000112.8
147K93.5Very high96.1Very high153 Ų15351 Ų5167%0.66528%0.281SS*.SBendtrans-153.6161.2179.161.2176.8-177.1174.50110L145L145-K147 WeakPolarHBondContact CB-O 3.45Å; L145-K147 PolarHBondContact O-N 3.06Å
148P95.5Very high96.1Very high29 Ų2950.2 Ų50.219%0.18828%0.276CS..  trans-51.5141.8168.5-28.637.7000112.1I10 H12 F139 L141I10-P148 HydrophobicContact CB-CG 4.1Å; I10-P148 HydrophobicContact CG2-CB 3.98Å; I10-P148 HydrophobicContact CG2-CG 3.5Å; H12-P148 HydrophobicContact CB-CG 3.68Å; F139-P148 HydrophobicContact CD1-CB 3.84Å; L141-P148 HydrophobicContact CD2-CB 3.8Å; L141-P148 HydrophobicContact CD2-CG 3.9Å
149V96.6Very high96.1Very high62 Ų6250.8 Ų50.838%0.37628%0.279SS..EExtended strand (participates in β ladder)trans-121.3124.6177.5173.10000108.9F139 N140 L145 V151F139-V149 CarbonylContact C-O 3.57Å; F139-V149 WeakPolarHBondContact CA-O 3.49Å; N140-V149 HydrophobicContact CB-CB 4.49Å; N140-V149 PolarHBondContact N-O 3.5Å; N140-V149 PolarHBondContact O-N 3.46Å; N140-V149 VanDerWaalsContact O-N 3.11Å; L145-V149 HydrophobicContact CD1-CB 4.29Å; L145-V149 HydrophobicContact CD1-CG2 3.95Å; L145-V149 HydrophobicContact CD2-CG2 4.45Å; V149-V151 PolarHBondContact O-N 3.27Å
150V97.2Very high96.1Very high76 Ų7655.3 Ų55.346%0.46130%0.304SS..EExtended strand (participates in β ladder)trans-65.7129.4170.9-179.90000108.7Y138 F139Y138-V150 WeakPolarHBondContact O-CA 3.32Å; F139-V150 HydrophobicContact CD1-CG2 3.91Å; F139-V150 HydrophobicContact CE1-CB 4.45Å; F139-V150 HydrophobicContact CE1-CG2 3.29Å; F139-V150 HydrophobicContact CZ-CG2 3.64Å
151V97.8Very high96.1Very high35 Ų3556.8 Ų56.821%0.21231%0.308CS..EExtended strand (participates in β ladder)trans-115.5-20.6179.5-65.20000113.8Y138 N140 V149 F158 Y161Y138-V151 WeakPolarHBondContact O-CG2 3.47Å; Y138-V151 PolarHBondContact O-N 3.46Å; N140-V151 HydrophobicContact CB-CG1 3.62Å; V149-V151 PolarHBondContact O-N 3.27Å; V151-F158 HydrophobicContact CG2-CD2 4.2Å; V151-F158 HydrophobicContact CG2-CE2 4.29Å; V151-Y161 HydrophobicContact CB-CD1 4.21Å; V151-Y161 HydrophobicContact CB-CD2 3.84Å; V151-Y161 HydrophobicContact CB-CE1 4.18Å; V151-Y161 HydrophobicContact CB-CE2 3.81Å; V151-Y161 HydrophobicContact CB-CG 4.04Å; V151-Y161 HydrophobicContact CG1-CD2 4.21Å; V151-Y161 HydrophobicContact CG1-CE1 4.27Å; V151-Y161 HydrophobicContact CG1-CE2 3.65Å; V151-Y161 HydrophobicContact CG2-CD1 4.02Å; V151-Y161 HydrophobicContact CG2-CE1 4.02Å; V151-Y161 HydrophobicContact CG2-CG 4.29Å
152A98Very high96.1Very high4 Ų456.8 Ų56.83%0.03331%0.308CS..EExtended strand (participates in β ladder)trans-161.1149.9176.800000110.3Y138 E157 F158Y138-A152 HydrophobicContact CD2-CB 4.07Å; Y138-A152 HydrophobicContact CG-CB 4.43Å; Y138-A152 PolarHBondContact N-O 3.25Å; A152-E157 HydrophobicContact CB-CB 3.58Å; A152-F158 HydrophobicContact CB-CB 3.71Å; A152-F158 HydrophobicContact CB-CD2 4.35Å; A152-F158 VanDerWaalsContact CB-N 3.29Å
153S96.8Very high96.1Very high72 Ų7257.8 Ų57.850%0.50331%0.312SS..SBendtrans-108.6-14.8172.5-67.20000112.6S137 E157S137-S153 PolarHBondContact OG-OG 3.22Å; S153-E157 PolarHBondContact N-OE2 3.04Å
154T97.2Very high96.2Very high64 Ų6458.9 Ų58.939%0.39332%0.324SS..SBendtrans-122.9160.5173.970.10000111.5D156 E157 F158T154-D156 VanDerWaalsContact C-N 3.3Å; T154-D156 PolarHBondContact O-N 3.18Å; T154-E157 PolarHBondContact N-OE2 3.34Å; T154-E157 PolarHBondContact O-N 3.05Å; T154-E157 WeakPolarHBondContact OG1-CB 3.39Å; T154-E157 VanDerWaalsContact OG1-CG 3.29Å; T154-E157 WeakPolarHBondContact OG1-CG 3.48Å; T154-E157 PolarHBondContact OG1-N 2.81Å; T154-F158 PolarHBondContact O-N 3.29Å
155D97.5Very high96.3Very high47 Ų4756.8 Ų56.825%0.25131%0.313SS..Hα-helixtrans-63.3-38.1178.2-62.79000110.8F96 K129 Y138 F158 V159F96-D155 WeakPolarHBondContact CB-OD2 3.37Å; F96-D155 HydrophobicContact CD1-CB 4.43Å; F96-D155 HydrophobicContact CD2-CB 3.68Å; F96-D155 WeakPolarHBondContact CD2-OD2 3.32Å; F96-D155 HydrophobicContact CE1-CB 4.48Å; F96-D155 HydrophobicContact CE2-CB 3.73Å; F96-D155 HydrophobicContact CG-CB 4.07Å; F96-D155 WeakPolarHBondContact CG-OD2 3.44Å; F96-D155 HydrophobicContact CZ-CB 4.15Å; K129-D155 IonicContact NZ-OD1 2.86Å; K129-D155 PolarHBondContact NZ-OD1 2.92Å; K129-D155 IonicContact NZ-OD2 3.72Å; Y138-D155 VanDerWaalsContact OH-CG 3.28Å; Y138-D155 PolarHBondContact OH-OD1 3.46Å; D155-F158 WeakPolarHBondContact O-CB 3.2Å; D155-F158 PolarHBondContact O-N 2.96Å; D155-V159 WeakPolarHBondContact O-CG2 3.31Å; D155-V159 PolarHBondContact O-N 2.89Å
156D97.2Very high96.3Very high123 Ų12356 Ų5666%0.65831%0.309SS*.Hα-helixtrans-64.8-42.9175.9-72.2-25.5000112.7T154 F158 V159 N160T154-D156 VanDerWaalsContact C-N 3.3Å; T154-D156 PolarHBondContact O-N 3.18Å; D156-F158 VanDerWaalsContact C-N 3.27Å; D156-F158 PolarHBondContact O-N 2.89Å; D156-V159 PolarHBondContact O-N 2.85Å; D156-N160 PolarHBondContact O-N 2.87Å; D156-N160 PolarHBondContact O-ND2 3.44Å
157E98.1Very high96.3Very high96 Ų9660.3 Ų60.345%0.44931%0.312SS..Hα-helixtrans-61.5-39173.3-76.3173.7-179.100111.1A152 S153 T154 N160 Y161A152-E157 HydrophobicContact CB-CB 3.58Å; S153-E157 PolarHBondContact N-OE2 3.04Å; T154-E157 PolarHBondContact N-OE2 3.34Å; T154-E157 PolarHBondContact O-N 3.05Å; T154-E157 WeakPolarHBondContact OG1-CB 3.39Å; T154-E157 VanDerWaalsContact OG1-CG 3.29Å; T154-E157 WeakPolarHBondContact OG1-CG 3.48Å; T154-E157 PolarHBondContact OG1-N 2.81Å; E157-N160 PolarHBondContact O-N 3.02Å; E157-Y161 WeakPolarHBondContact O-CB 3.48Å; E157-Y161 PolarHBondContact O-N 3.21Å
158F98.2Very high96.1Very high0 Ų058.3 Ų58.30%031%0.305CS..Hα-helixtrans-68.2-39.8178.9-174-118.2000112.2F96 Y102 L127 Y138 V151 A152 T154 D155 D156 Y161 L162F96-F158 HydrophobicContact CD1-CD1 4.44Å; F96-F158 HydrophobicContact CE1-CD1 4.14Å; Y102-F158 HydrophobicContact CD1-CE1 4.07Å; Y102-F158 HydrophobicContact CD1-CZ 4.39Å; Y102-F158 AromaticContact CD2-CE1 3.78Å; Y102-F158 HydrophobicContact CD2-CE1 3.78Å; Y102-F158 AromaticContact CD2-CZ 3.75Å; Y102-F158 HydrophobicContact CD2-CZ 3.75Å; Y102-F158 AromaticContact CE1-CE1 3.88Å; Y102-F158 HydrophobicContact CE1-CE1 3.88Å; Y102-F158 AromaticContact CE2-CE1 3.61Å; Y102-F158 HydrophobicContact CE2-CE1 3.61Å; Y102-F158 HydrophobicContact CE2-CZ 4.04Å; Y102-F158 HydrophobicContact CG-CE1 4.07Å; Y102-F158 HydrophobicContact CG-CZ 4.01Å; Y102-F158 AromaticContact CZ-CE1 3.68Å; L127-F158 HydrophobicContact CB-CE2 4.38Å; L127-F158 HydrophobicContact CB-CZ 4.21Å; L127-F158 HydrophobicContact CD1-CE2 4.21Å; L127-F158 HydrophobicContact CD1-CZ 4.15Å; Y138-F158 HydrophobicContact CD1-CB 4.07Å; Y138-F158 AromaticContact CD1-CD1 3.48Å; Y138-F158 HydrophobicContact CD1-CD1 3.48Å; Y138-F158 VanDerWaalsContact CD1-CD1 3.48Å; Y138-F158 AromaticContact CD1-CD2 3.46Å; Y138-F158 HydrophobicContact CD1-CD2 3.46Å; Y138-F158 VanDerWaalsContact CD1-CD2 3.46Å; Y138-F158 AromaticContact CD1-CE1 3.65Å; Y138-F158 HydrophobicContact CD1-CE1 3.65Å; Y138-F158 AromaticContact CD1-CE2 3.63Å; Y138-F158 HydrophobicContact CD1-CE2 3.63Å; Y138-F158 AromaticContact CD1-CG 3.37Å; Y138-F158 HydrophobicContact CD1-CG 3.37Å; Y138-F158 AromaticContact CD1-CZ 3.73Å; Y138-F158 HydrophobicContact CD1-CZ 3.73Å; Y138-F158 HydrophobicContact CD2-CB 3.69Å; Y138-F158 HydrophobicContact CD2-CD2 4.22Å; Y138-F158 AromaticContact CD2-CG 3.93Å; Y138-F158 HydrophobicContact CD2-CG 3.93Å; Y138-F158 HydrophobicContact CE1-CB 4.15Å; Y138-F158 AromaticContact CE1-CD1 3.31Å; Y138-F158 HydrophobicContact CE1-CD1 3.31Å; Y138-F158 HydrophobicContact CE1-CD2 4.17Å; Y138-F158 AromaticContact CE1-CE1 3.62Å; Y138-F158 HydrophobicContact CE1-CE1 3.62Å; Y138-F158 HydrophobicContact CE1-CE2 4.43Å; Y138-F158 AromaticContact CE1-CG 3.61Å; Y138-F158 HydrophobicContact CE1-CG 3.61Å; Y138-F158 HydrophobicContact CE1-CZ 4.18Å; Y138-F158 HydrophobicContact CE2-CB 3.8Å; Y138-F158 HydrophobicContact CE2-CD1 4.47Å; Y138-F158 HydrophobicContact CE2-CG 4.16Å; Y138-F158 HydrophobicContact CG-CB 3.83Å; Y138-F158 HydrophobicContact CG-CD1 4.12Å; Y138-F158 AromaticContact CG-CD2 3.47Å; Y138-F158 HydrophobicContact CG-CD2 3.47Å; Y138-F158 VanDerWaalsContact CG-CD2 3.47Å; Y138-F158 HydrophobicContact CG-CE2 4.01Å; Y138-F158 AromaticContact CG-CG 3.53Å; Y138-F158 HydrophobicContact CG-CG 3.53Å; Y138-F158 AromaticContact CZ-CD1 3.85Å; Y138-F158 AromaticContact CZ-CG 3.99Å; V151-F158 HydrophobicContact CG2-CD2 4.2Å; V151-F158 HydrophobicContact CG2-CE2 4.29Å; A152-F158 HydrophobicContact CB-CB 3.71Å; A152-F158 HydrophobicContact CB-CD2 4.35Å; A152-F158 VanDerWaalsContact CB-N 3.29Å; T154-F158 PolarHBondContact O-N 3.29Å; D155-F158 WeakPolarHBondContact O-CB 3.2Å; D155-F158 PolarHBondContact O-N 2.96Å; D156-F158 VanDerWaalsContact C-N 3.27Å; D156-F158 PolarHBondContact O-N 2.89Å; F158-Y161 HydrophobicContact CD2-CD1 4.32Å; F158-Y161 HydrophobicContact CE2-CD1 4.29Å; F158-Y161 WeakPolarHBondContact O-CB 3.42Å; F158-Y161 PolarHBondContact O-N 2.79Å; F158-L162 HydrophobicContact CD1-CD1 3.94Å; F158-L162 HydrophobicContact CD1-CG 4.46Å; F158-L162 HydrophobicContact CE1-CD1 3.52Å; F158-L162 HydrophobicContact CE1-CG 4.12Å; F158-L162 HydrophobicContact CE2-CD2 4.39Å; F158-L162 HydrophobicContact CE2-CG 4.27Å; F158-L162 HydrophobicContact CZ-CD1 3.87Å; F158-L162 HydrophobicContact CZ-CD2 4.08Å; F158-L162 HydrophobicContact CZ-CG 4.02Å; F158-L162 WeakPolarHBondContact O-CG 3.27Å; F158-L162 PolarHBondContact O-N 3.09Å
159V97.9Very high95.9Very high14 Ų1461.2 Ų61.29%0.08531%0.313CS..Hα-helixtrans-57.5-49.9171.3168.70000110.5I89 A90 F96 D155 D156 Y161 L162 E163I89-V159 HydrophobicContact CB-CG1 4.08Å; I89-V159 HydrophobicContact CG2-CB 4.38Å; I89-V159 HydrophobicContact CG2-CG1 4.04Å; I89-V159 HydrophobicContact CG2-CG2 4.06Å; A90-V159 HydrophobicContact CB-CG1 4.08Å; F96-V159 HydrophobicContact CE1-CG2 4.15Å; F96-V159 HydrophobicContact CZ-CG2 3.52Å; D155-V159 WeakPolarHBondContact O-CG2 3.31Å; D155-V159 PolarHBondContact O-N 2.89Å; D156-V159 PolarHBondContact O-N 2.85Å; V159-Y161 VanDerWaalsContact C-N 3.31Å; V159-Y161 PolarHBondContact O-N 3.28Å; V159-L162 PolarHBondContact O-N 2.9Å; V159-E163 WeakPolarHBondContact O-CG 3.48Å; V159-E163 PolarHBondContact O-N 2.81Å
160N97.5Very high95.5Very high104 Ų10462.2 Ų62.256%0.55632%0.321SS*.Hα-helixtrans-59.8-41.3178-73.9-43.7000112.2D156 E157 G164D156-N160 PolarHBondContact O-N 2.87Å; D156-N160 PolarHBondContact O-ND2 3.44Å; E157-N160 PolarHBondContact O-N 3.02Å; N160-G164 PolarHBondContact O-N 3.03Å
161Y97.8Very high95Very high50 Ų5064.7 Ų64.720%0.19633%0.327CS..Hα-helixtrans-60.8-48.7175.1171.2-95.7000111.9L127 N140 V151 E157 F158 V159 E163 G164 R165L127-Y161 HydrophobicContact CD1-CE1 4.28Å; L127-Y161 HydrophobicContact CD2-CE1 4.11Å; N140-Y161 PolarHBondContact ND2-OH 3.25Å; V151-Y161 HydrophobicContact CB-CD1 4.21Å; V151-Y161 HydrophobicContact CB-CD2 3.84Å; V151-Y161 HydrophobicContact CB-CE1 4.18Å; V151-Y161 HydrophobicContact CB-CE2 3.81Å; V151-Y161 HydrophobicContact CB-CG 4.04Å; V151-Y161 HydrophobicContact CG1-CD2 4.21Å; V151-Y161 HydrophobicContact CG1-CE1 4.27Å; V151-Y161 HydrophobicContact CG1-CE2 3.65Å; V151-Y161 HydrophobicContact CG2-CD1 4.02Å; V151-Y161 HydrophobicContact CG2-CE1 4.02Å; V151-Y161 HydrophobicContact CG2-CG 4.29Å; E157-Y161 WeakPolarHBondContact O-CB 3.48Å; E157-Y161 PolarHBondContact O-N 3.21Å; F158-Y161 HydrophobicContact CD2-CD1 4.32Å; F158-Y161 HydrophobicContact CE2-CD1 4.29Å; F158-Y161 WeakPolarHBondContact O-CB 3.42Å; F158-Y161 PolarHBondContact O-N 2.79Å; V159-Y161 VanDerWaalsContact C-N 3.31Å; V159-Y161 PolarHBondContact O-N 3.28Å; Y161-E163 PolarHBondContact O-N 3.41Å; Y161-G164 PolarHBondContact O-N 2.94Å; Y161-R165 HydrophobicContact CD1-CG 4.42Å; Y161-R165 HydrophobicContact CD2-CG 4.49Å; Y161-R165 HydrophobicContact CE1-CG 3.95Å; Y161-R165 HydrophobicContact CE2-CG 4.03Å; Y161-R165 WeakPolarHBondContact O-CG 3.36Å; Y161-R165 PolarHBondContact O-N 3.33Å
162L97.1Very high94.7Very high0 Ų063.2 Ų63.20%032%0.318CS..Hα-helixtrans-61.3-45.3178.7-73.3175.5000111.7I89 Y102 L127 F158 V159 G164 R165 L166 L174I89-L162 HydrophobicContact CG1-CB 4.17Å; I89-L162 HydrophobicContact CG2-CD1 4.19Å; Y102-L162 HydrophobicContact CD1-CD1 4.5Å; L127-L162 HydrophobicContact CD1-CD2 3.68Å; F158-L162 HydrophobicContact CD1-CD1 3.94Å; F158-L162 HydrophobicContact CD1-CG 4.46Å; F158-L162 HydrophobicContact CE1-CD1 3.52Å; F158-L162 HydrophobicContact CE1-CG 4.12Å; F158-L162 HydrophobicContact CE2-CD2 4.39Å; F158-L162 HydrophobicContact CE2-CG 4.27Å; F158-L162 HydrophobicContact CZ-CD1 3.87Å; F158-L162 HydrophobicContact CZ-CD2 4.08Å; F158-L162 HydrophobicContact CZ-CG 4.02Å; F158-L162 WeakPolarHBondContact O-CG 3.27Å; F158-L162 PolarHBondContact O-N 3.09Å; V159-L162 PolarHBondContact O-N 2.9Å; L162-G164 VanDerWaalsContact C-N 3.34Å; L162-G164 PolarHBondContact O-N 3.38Å; L162-R165 PolarHBondContact O-N 2.96Å; L162-L166 VanDerWaalsContact O-CG 3.32Å; L162-L166 WeakPolarHBondContact O-CG 3.46Å; L162-L166 PolarHBondContact O-N 3.38Å; L162-L174 HydrophobicContact CD1-CD2 4.08Å; L162-L174 HydrophobicContact CD2-CD1 4.15Å; L162-L174 HydrophobicContact CD2-CD2 4.27Å
163E96.1Very high94.4Very high39 Ų3966 Ų6618%0.18233%0.331CS..Hα-helixtrans-62.9-41177-71.4-172.9173.300112.2T88 I89 A90 V159 Y161 L166 R167T88-E163 WeakPolarHBondContact CB-OE1 3.39Å; I89-E163 HydrophobicContact CB-CG 3.79Å; I89-E163 HydrophobicContact CG1-CG 3.7Å; I89-E163 PolarHBondContact N-OE1 3.3Å; A90-E163 PolarHBondContact N-OE1 3.35Å; V159-E163 WeakPolarHBondContact O-CG 3.48Å; V159-E163 PolarHBondContact O-N 2.81Å; Y161-E163 PolarHBondContact O-N 3.41Å; E163-L166 PolarHBondContact O-N 3.22Å; E163-R167 VanDerWaalsContact O-CB 3.31Å; E163-R167 WeakPolarHBondContact O-CB 3.46Å; E163-R167 PolarHBondContact O-N 2.94Å
164G94.9Very high94.3Very high26 Ų2662.6 Ų62.627%0.26831%0.307SS..Hα-helixtrans-57.6-47.617300000112N160 Y161 L162 R167 E168N160-G164 PolarHBondContact O-N 3.03Å; Y161-G164 PolarHBondContact O-N 2.94Å; L162-G164 VanDerWaalsContact C-N 3.34Å; L162-G164 PolarHBondContact O-N 3.38Å; G164-R167 PolarHBondContact O-N 2.91Å; G164-E168 WeakPolarHBondContact O-CB 3.38Å; G164-E168 PolarHBondContact O-N 2.86Å
165R93.2Very high94.3Very high52 Ų5259.6 Ų59.620%0.19629%0.288CS..Hα-helixtrans-63.8-41.8178.4-71.3-67.3-67.4172.3-3.5112.9Y161 L162 R167 E168 Y169Y161-R165 HydrophobicContact CD1-CG 4.42Å; Y161-R165 HydrophobicContact CD2-CG 4.49Å; Y161-R165 HydrophobicContact CE1-CG 3.95Å; Y161-R165 HydrophobicContact CE2-CG 4.03Å; Y161-R165 WeakPolarHBondContact O-CG 3.36Å; Y161-R165 PolarHBondContact O-N 3.33Å; L162-R165 PolarHBondContact O-N 2.96Å; R165-R167 VanDerWaalsContact C-N 3.33Å; R165-E168 IonicContact NH1-OE2 3.65Å; R165-E168 PolarHBondContact O-N 3.16Å; R165-Y169 PolarHBondContact O-N 3.02Å
166L92.7Very high94.2Very high34 Ų3457.4 Ų57.418%0.17828%0.277CS..Hα-helixtrans-70.3-31.1178.4-66.9169.3000112I89 L162 E163 Y169 P170 T172 L174I89-L166 HydrophobicContact CD1-CD1 3.77Å; I89-L166 HydrophobicContact CG1-CD1 4.06Å; L162-L166 VanDerWaalsContact O-CG 3.32Å; L162-L166 WeakPolarHBondContact O-CG 3.46Å; L162-L166 PolarHBondContact O-N 3.38Å; E163-L166 PolarHBondContact O-N 3.22Å; L166-Y169 CarbonylContact O-C 3.52Å; L166-Y169 VanDerWaalsContact O-C 3.28Å; L166-P170 VanDerWaalsContact O-CA 3.28Å; L166-P170 WeakPolarHBondContact O-CA 3.42Å; L166-T172 HydrophobicContact CD2-CG2 4.19Å; L166-T172 WeakPolarHBondContact CD2-O 3.35Å; L166-L174 HydrophobicContact CD1-CD2 4.27Å; L166-L174 HydrophobicContact CD2-CB 4.36Å
167R92.1Very high94.3Very high186 Ų18651.5 Ų51.570%0.70225%0.245SC*.Hα-helixtrans-70.8-42.7172.7-169.6-172.2-53.8137.56.5112.2E163 G164 R165 Y169E163-R167 VanDerWaalsContact O-CB 3.31Å; E163-R167 WeakPolarHBondContact O-CB 3.46Å; E163-R167 PolarHBondContact O-N 2.94Å; G164-R167 PolarHBondContact O-N 2.91Å; R165-R167 VanDerWaalsContact C-N 3.33Å; R167-Y169 VanDerWaalsContact C-N 3.34Å
168E89.3Confident94.3Very high112 Ų11247 Ų4752%0.52322%0.224SC..Hα-helixtrans-66-37.6178.1-166.5-170.5164.700111.4G164 R165G164-E168 WeakPolarHBondContact O-CB 3.38Å; G164-E168 PolarHBondContact O-N 2.86Å; R165-E168 IonicContact NH1-OE2 3.65Å; R165-E168 PolarHBondContact O-N 3.16Å
169Y89.7Confident94.2Very high89 Ų8948.6 Ų48.635%0.34924%0.235SC..  trans-128.881.1179.4-55.4-81.4000111.5R165 L166 R167 E171 T172R165-Y169 PolarHBondContact O-N 3.02Å; L166-Y169 CarbonylContact O-C 3.52Å; L166-Y169 VanDerWaalsContact O-C 3.28Å; R167-Y169 VanDerWaalsContact C-N 3.34Å; Y169-E171 PolarHBondContact O-N 3.14Å; Y169-E171 VanDerWaalsContact O-N 3.1Å; Y169-T172 WeakPolarHBondContact CB-OG1 3.28Å; Y169-T172 WeakPolarHBondContact O-CB 3.47Å; Y169-T172 PolarHBondContact O-N 3.45Å; Y169-T172 PolarHBondContact O-OG1 3.18Å
170P89Confident94.1Very high84 Ų8450.5 Ų50.555%0.54525%0.245SC..THydrogen-bonded Turntrans-56.7-29.6-174.9-28.636.6000115.2K85 L166 T172K85-P170 PolarHBondContact NZ-O 3.46Å; L166-P170 VanDerWaalsContact O-CA 3.28Å; L166-P170 WeakPolarHBondContact O-CA 3.42Å; P170-T172 PolarHBondContact O-N 3.31Å
171E86.7Confident94.1Very high127 Ų12751.4 Ų51.459%0.59325%0.246SC*.THydrogen-bonded Turntrans-71.9-16.6178.1-58.9-52.6130.400113K85 F107 Y169 Q173K85-E171 VanDerWaalsContact NZ-C 3.32Å; K85-E171 PolarHBondContact NZ-O 3.13Å; K85-E171 VanDerWaalsContact NZ-O 3.12Å; F107-E171 HydrophobicContact CD2-CB 3.8Å; F107-E171 HydrophobicContact CE2-CB 4.32Å; Y169-E171 PolarHBondContact O-N 3.14Å; Y169-E171 VanDerWaalsContact O-N 3.1Å; E171-Q173 PolarHBondContact O-N 3.12Å
172T90.8Very high94Very high4 Ų449.6 Ų49.63%0.02524%0.24CC..  trans-63.4127-177.2-58.40000111.3K85 L104 N105 T106 L166 Y169 P170K85-T172 WeakPolarHBondContact CE-O 3.37Å; K85-T172 PolarHBondContact NZ-O 3.37Å; L104-T172 HydrophobicContact CB-CG2 3.93Å; L104-T172 HydrophobicContact CD2-CG2 3.9Å; L104-T172 HydrophobicContact CG-CG2 4.4Å; N105-T172 CarbonylContact O-C 3.53Å; N105-T172 VanDerWaalsContact O-CA 3.23Å; N105-T172 WeakPolarHBondContact O-CA 3.36Å; T106-T172 WeakPolarHBondContact CB-OG1 3.43Å; T106-T172 PolarHBondContact OG1-OG1 3.39Å; L166-T172 HydrophobicContact CD2-CG2 4.19Å; L166-T172 WeakPolarHBondContact CD2-O 3.35Å; Y169-T172 WeakPolarHBondContact CB-OG1 3.28Å; Y169-T172 WeakPolarHBondContact O-CB 3.47Å; Y169-T172 PolarHBondContact O-N 3.45Å; Y169-T172 PolarHBondContact O-OG1 3.18Å; P170-T172 PolarHBondContact O-N 3.31Å
173Q92.9Very high93.9Very high62 Ų6252 Ų5229%0.2925%0.253SS..EExtended strand (participates in β ladder)trans-92.1137.8171.7-56.8-66.3-27.300109.4W82 K85 L104 N105 E171W82-Q173 HydrophobicContact CZ3-CB 4.07Å; W82-Q173 HydrophobicContact CZ3-CG 4.18Å; K85-Q173 VanDerWaalsContact CE-NE2 3.32Å; K85-Q173 VanDerWaalsContact CE-OE1 3.22Å; L104-Q173 CarbonylContact C-O 3.58Å; L104-Q173 WeakPolarHBondContact CA-O 3.47Å; N105-Q173 HydrophobicContact CB-CB 4.33Å; N105-Q173 PolarHBondContact N-O 2.96Å; N105-Q173 PolarHBondContact O-N 3.35Å; E171-Q173 PolarHBondContact O-N 3.12Å
174L95.3Very high93.9Very high2 Ų260.2 Ų60.21%0.0128%0.282CS..EExtended strand (participates in β ladder)trans-108.9128174.1171.762.6000109.4C83 I89 Y102 L104 L162 L166 F176C83-L174 HydrophobicContact CB-CB 3.87Å; C83-L174 HydrophobicContact CB-CD2 4.11Å; C83-L174 HydrophobicContact CB-CG 3.93Å; C83-L174 WeakPolarHBondContact CB-O 3.46Å; C83-L174 PolarHBondContact N-O 3.46Å; I89-L174 HydrophobicContact CD1-CD2 3.64Å; Y102-L174 HydrophobicContact CD1-CD1 4.35Å; L104-L174 HydrophobicContact CD2-CB 3.99Å; L104-L174 HydrophobicContact CD2-CD1 3.6Å; L104-L174 HydrophobicContact CD2-CG 4.33Å; L104-L174 HydrophobicContact CG-CD1 4.5Å; L162-L174 HydrophobicContact CD1-CD2 4.08Å; L162-L174 HydrophobicContact CD2-CD1 4.15Å; L162-L174 HydrophobicContact CD2-CD2 4.27Å; L166-L174 HydrophobicContact CD1-CD2 4.27Å; L166-L174 HydrophobicContact CD2-CB 4.36Å; L174-F176 HydrophobicContact CD1-CE1 4.38Å; L174-F176 HydrophobicContact CD2-CE1 3.74Å; L174-F176 HydrophobicContact CD2-CZ 4.36Å; L174-F176 HydrophobicContact CG-CD1 4.36Å; L174-F176 HydrophobicContact CG-CE1 3.82Å
175L95.9Very high93.9Very high0 Ų064.6 Ų64.60%030%0.296CS..EExtended strand (participates in β ladder)trans-117.9134.8178.9-47.2179.3000109.1L69 I80 V81 W82 Y102 I103 W124L69-L175 HydrophobicContact CD2-CD1 4.02Å; I80-L175 HydrophobicContact CB-CB 4.4Å; I80-L175 HydrophobicContact CD1-CD1 3.96Å; I80-L175 HydrophobicContact CD1-CD2 4.22Å; I80-L175 HydrophobicContact CG2-CB 4.43Å; V81-L175 WeakPolarHBondContact O-CA 3.42Å; W82-L175 HydrophobicContact CD2-CD2 3.45Å; W82-L175 VanDerWaalsContact CD2-CD2 3.45Å; W82-L175 HydrophobicContact CE3-CD2 3.23Å; W82-L175 HydrophobicContact CG-CD2 4.11Å; W82-L175 HydrophobicContact CH2-CD2 3.9Å; W82-L175 HydrophobicContact CZ2-CD2 4.09Å; W82-L175 HydrophobicContact CZ3-CD2 3.48Å; W82-L175 VanDerWaalsContact CZ3-CD2 3.48Å; Y102-L175 CarbonylContact C-O 3.59Å; Y102-L175 WeakPolarHBondContact CA-O 2.86Å; I103-L175 HydrophobicContact CB-CB 4.31Å; I103-L175 HydrophobicContact CG2-CD1 4.42Å; I103-L175 PolarHBondContact N-O 3.04Å; I103-L175 PolarHBondContact O-N 3.22Å; W124-L175 HydrophobicContact CZ3-CD1 3.88Å
176F96.9Very high94Very high1 Ų168.9 Ų68.90%0.00431%0.312CS..EExtended strand (participates in β ladder)trans-94.6126.1169.3-47.4-40.9000108.7I80 V81 C83 L94 I99 Y102 L174 V178I80-F176 CarbonylContact C-O 3.49Å; I80-F176 WeakPolarHBondContact CA-O 3.36Å; V81-F176 HydrophobicContact CB-CB 4.26Å; V81-F176 HydrophobicContact CB-CD2 4.09Å; V81-F176 HydrophobicContact CG1-CD2 4.12Å; V81-F176 PolarHBondContact N-O 3.45Å; V81-F176 PolarHBondContact O-N 3.14Å; C83-F176 HydrophobicContact CB-CE1 4.17Å; C83-F176 HydrophobicContact CB-CE2 4.11Å; C83-F176 HydrophobicContact CB-CZ 3.68Å; L94-F176 HydrophobicContact CD1-CE1 4.11Å; L94-F176 HydrophobicContact CD1-CZ 3.93Å; L94-F176 HydrophobicContact CD2-CD2 4.34Å; L94-F176 HydrophobicContact CD2-CE1 4.5Å; L94-F176 HydrophobicContact CD2-CE2 3.62Å; L94-F176 HydrophobicContact CD2-CZ 3.71Å; L94-F176 HydrophobicContact CG-CZ 4.49Å; I99-F176 HydrophobicContact CD1-CG 4.33Å; I99-F176 HydrophobicContact CG2-CB 4.08Å; Y102-F176 AromaticContact CD1-CD1 3.53Å; Y102-F176 HydrophobicContact CD1-CD1 3.53Å; Y102-F176 AromaticContact CD1-CE1 3.92Å; Y102-F176 HydrophobicContact CD1-CE1 3.92Å; Y102-F176 AromaticContact CE1-CD1 3.76Å; Y102-F176 HydrophobicContact CE1-CD1 3.76Å; Y102-F176 HydrophobicContact CE1-CE1 4.04Å; L174-F176 HydrophobicContact CD1-CE1 4.38Å; L174-F176 HydrophobicContact CD2-CE1 3.74Å; L174-F176 HydrophobicContact CD2-CZ 4.36Å; L174-F176 HydrophobicContact CG-CD1 4.36Å; L174-F176 HydrophobicContact CG-CE1 3.82Å; F176-V178 HydrophobicContact CB-CG1 4.31Å
177V97.8Very high94.1Very high0 Ų068.3 Ų68.30%031%0.31CS..EExtended strand (participates in β ladder)trans-88.3120.7171.1-1780000107.8V28 L73 Y78 D79 F100 G101 I103V28-V177 HydrophobicContact CG1-CG2 4.45Å; L73-V177 HydrophobicContact CD1-CG2 4.28Å; L73-V177 HydrophobicContact CD2-CG1 3.73Å; L73-V177 HydrophobicContact CD2-CG2 4.4Å; Y78-V177 HydrophobicContact CD1-CG1 4.12Å; Y78-V177 HydrophobicContact CG-CG1 4.37Å; D79-V177 WeakPolarHBondContact O-CA 3.45Å; F100-V177 HydrophobicContact CB-CG1 4.37Å; F100-V177 WeakPolarHBondContact CB-O 3.25Å; F100-V177 HydrophobicContact CD1-CG1 3.95Å; F100-V177 PolarHBondContact N-O 2.8Å; G101-V177 PolarHBondContact N-O 2.86Å; G101-V177 PolarHBondContact O-N 2.89Å; I103-V177 HydrophobicContact CD1-CG2 3.7Å; I103-V177 HydrophobicContact CG1-CG2 3.99Å
178V97.7Very high94.3Very high0 Ų060.5 Ų60.50%028%0.281CS..EExtended strand (participates in β ladder)trans-133.1153.5-175.8-63.20000110.1Y78 D79 V81 I99 F176 V182 L183 W188Y78-V178 CarbonylContact C-O 3.55Å; Y78-V178 VanDerWaalsContact CA-O 3.26Å; Y78-V178 WeakPolarHBondContact CA-O 3.33Å; Y78-V178 WeakPolarHBondContact CB-O 3.31Å; D79-V178 PolarHBondContact N-O 3.47Å; D79-V178 PolarHBondContact O-N 3.06Å; V81-V178 HydrophobicContact CG2-CG2 3.89Å; I99-V178 HydrophobicContact CG1-CG1 4.27Å; F176-V178 HydrophobicContact CB-CG1 4.31Å; V178-V182 HydrophobicContact CB-CB 4.16Å; V178-V182 HydrophobicContact CB-CG1 3.85Å; V178-V182 HydrophobicContact CG1-CG1 4.01Å; V178-L183 HydrophobicContact CG2-CB 4.08Å; V178-L183 HydrophobicContact CG2-CD1 4.07Å; V178-W188 HydrophobicContact CG1-CB 3.97Å
179S97.7Very high94.6Very high34 Ų3456.3 Ų56.324%0.23826%0.263CS..EExtended strand (participates in β ladder)trans-69.3158.4173.172.60000110.7E181 V182 L183S179-E181 PolarHBondContact O-N 3.02Å; S179-V182 PolarHBondContact O-N 3.2Å; S179-V182 WeakPolarHBondContact OG-CG2 3.5Å; S179-V182 PolarHBondContact OG-N 3.22Å; S179-L183 PolarHBondContact O-N 2.81Å
180N96.2Very high94.7Very high55 Ų5557.2 Ų57.229%0.29427%0.27SS..Hα-helixtrans-56.5-31.5174.2-75.3-24.4000113.2G77 R184G77-N180 VanDerWaalsContact O-CG 3.27Å; G77-N180 PolarHBondContact O-N 3.34Å; G77-N180 PolarHBondContact O-ND2 3.07Å; N180-R184 WeakPolarHBondContact O-CB 3.3Å; N180-R184 WeakPolarHBondContact O-CD 3.24Å; N180-R184 WeakPolarHBondContact O-CG 3.46Å; N180-R184 PolarHBondContact O-N 3.15Å
181E96.3Very high94.2Very high122 Ų12257.2 Ų57.257%0.5727%0.266SS*.Hα-helixtrans-67.8-50.5176-179.7175.9-177.300111.6S179 L183 R184 Q185S179-E181 PolarHBondContact O-N 3.02Å; E181-L183 PolarHBondContact O-N 3.46Å; E181-R184 PolarHBondContact O-N 3.13Å; E181-R184 VanDerWaalsContact O-N 3.16Å; E181-Q185 WeakPolarHBondContact O-CG 3.29Å; E181-Q185 PolarHBondContact O-N 3.4Å; E181-Q185 PolarHBondContact OE1-NE2 3.45Å
182V96.8Very high93Very high12 Ų1260.7 Ų60.77%0.07328%0.279CS..Hα-helixtrans-59.2-40.5177.7168.90000110.6N98 V178 S179 Q185 R186 S187 W188N98-V182 HydrophobicContact CB-CG1 3.99Å; N98-V182 HydrophobicContact CB-CG2 3.95Å; V178-V182 HydrophobicContact CB-CB 4.16Å; V178-V182 HydrophobicContact CB-CG1 3.85Å; V178-V182 HydrophobicContact CG1-CG1 4.01Å; S179-V182 PolarHBondContact O-N 3.2Å; S179-V182 WeakPolarHBondContact OG-CG2 3.5Å; S179-V182 PolarHBondContact OG-N 3.22Å; V182-Q185 PolarHBondContact O-N 3.36Å; V182-R186 WeakPolarHBondContact O-CA 3.45Å; V182-R186 PolarHBondContact O-N 2.86Å; V182-S187 WeakPolarHBondContact CA-OG 3.17Å; V182-S187 PolarHBondContact O-N 3.39Å; V182-S187 VanDerWaalsContact O-N 3.12Å; V182-W188 HydrophobicContact CG1-CB 3.83Å; V182-W188 HydrophobicContact CG1-CE3 4.45Å
183L95.2Very high91Very high51 Ų5171.5 Ų71.527%0.26733%0.329SS..Hα-helixtrans-61-48.3176.2-170.872.7000111.8D79 V81 V178 S179 E181 Q185 R186 W188D79-L183 HydrophobicContact CB-CD2 3.77Å; V81-L183 HydrophobicContact CG2-CD1 3.57Å; V178-L183 HydrophobicContact CG2-CB 4.08Å; V178-L183 HydrophobicContact CG2-CD1 4.07Å; S179-L183 PolarHBondContact O-N 2.81Å; E181-L183 PolarHBondContact O-N 3.46Å; L183-Q185 VanDerWaalsContact C-N 3.35Å; L183-Q185 PolarHBondContact O-N 2.82Å; L183-R186 PolarHBondContact O-N 3.41Å; L183-W188 HydrophobicContact CD1-CH2 4.47Å; L183-W188 HydrophobicContact CD1-CZ3 3.9Å; L183-W188 WeakPolarHBondContact O-CZ3 3.44Å
184R95Very high90.9Very high212 Ų21272 Ų7280%0.833%0.331SS*.Hα-helixtrans-62.8-41179.2-74.6169.3-175.4-178.62.2112.4N180 E181 R186N180-R184 WeakPolarHBondContact O-CB 3.3Å; N180-R184 WeakPolarHBondContact O-CD 3.24Å; N180-R184 WeakPolarHBondContact O-CG 3.46Å; N180-R184 PolarHBondContact O-N 3.15Å; E181-R184 PolarHBondContact O-N 3.13Å; E181-R184 VanDerWaalsContact O-N 3.16Å; R184-R186 VanDerWaalsContact C-N 3.28Å; R184-R186 PolarHBondContact O-N 3.18Å
185Q95.2Very high90.6Very high118 Ų11875.6 Ų75.655%0.55135%0.348SS*.Hα-helixtrans-80.9-8.7-178.9-67.3174.40.500113.3E181 V182 L183 S187E181-Q185 WeakPolarHBondContact O-CG 3.29Å; E181-Q185 PolarHBondContact O-N 3.4Å; E181-Q185 PolarHBondContact OE1-NE2 3.45Å; V182-Q185 PolarHBondContact O-N 3.36Å; L183-Q185 VanDerWaalsContact C-N 3.35Å; L183-Q185 PolarHBondContact O-N 2.82Å; Q185-S187 PolarHBondContact O-N 3.24Å
186R94.5Very high90.4Very high142 Ų14279.8 Ų79.854%0.53637%0.367SS..THydrogen-bonded Turntrans5331-171-54.9-177.167.2117.6-1.1113.8V182 L183 R184 W188V182-R186 WeakPolarHBondContact O-CA 3.45Å; V182-R186 PolarHBondContact O-N 2.86Å; L183-R186 PolarHBondContact O-N 3.41Å; R184-R186 VanDerWaalsContact C-N 3.28Å; R184-R186 PolarHBondContact O-N 3.18Å; R186-W188 VanDerWaalsContact C-N 3.3Å; R186-W188 HydrophobicContact CB-CE3 4.42Å; R186-W188 HydrophobicContact CB-CH2 3.91Å; R186-W188 HydrophobicContact CB-CZ3 3.88Å; R186-W188 HydrophobicContact CG-CH2 3.74Å; R186-W188 HydrophobicContact CG-CZ3 3.88Å; R186-W188 PolarHBondContact O-N 3.04Å
187S96.2Very high90Very high21 Ų2184.5 Ų84.515%0.14739%0.388CS..THydrogen-bonded Turntrans-88.57-17059.70000113.7N95 N98 V182 Q185 T189N95-S187 WeakPolarHBondContact CB-O 3.33Å; N95-S187 PolarHBondContact ND2-O 3.42Å; N98-S187 WeakPolarHBondContact ND2-CB 3.32Å; N98-S187 PolarHBondContact ND2-O 2.9Å; N98-S187 PolarHBondContact ND2-OG 3.03Å; V182-S187 WeakPolarHBondContact CA-OG 3.17Å; V182-S187 PolarHBondContact O-N 3.39Å; V182-S187 VanDerWaalsContact O-N 3.12Å; Q185-S187 PolarHBondContact O-N 3.24Å; S187-T189 PolarHBondContact O-N 2.84Å
188W95.7Very high89.5Confident23 Ų2389.8 Ų89.89%0.08741%0.413CS..THydrogen-bonded Turntrans-71.9-10.6171.470.385.3000112.9V81 N95 I99 V178 V182 L183 R186V81-W188 HydrophobicContact CG1-CD2 4.44Å; V81-W188 HydrophobicContact CG1-CZ2 3.9Å; V81-W188 HydrophobicContact CG2-CD2 3.87Å; V81-W188 HydrophobicContact CG2-CE3 3.9Å; V81-W188 HydrophobicContact CG2-CG 4.45Å; V81-W188 HydrophobicContact CG2-CH2 4.16Å; V81-W188 HydrophobicContact CG2-CZ2 4.13Å; V81-W188 HydrophobicContact CG2-CZ3 4Å; N95-W188 PolarHBondContact N-O 2.87Å; I99-W188 HydrophobicContact CG1-CB 4.15Å; V178-W188 HydrophobicContact CG1-CB 3.97Å; V182-W188 HydrophobicContact CG1-CB 3.83Å; V182-W188 HydrophobicContact CG1-CE3 4.45Å; L183-W188 HydrophobicContact CD1-CH2 4.47Å; L183-W188 HydrophobicContact CD1-CZ3 3.9Å; L183-W188 WeakPolarHBondContact O-CZ3 3.44Å; R186-W188 VanDerWaalsContact C-N 3.3Å; R186-W188 HydrophobicContact CB-CE3 4.42Å; R186-W188 HydrophobicContact CB-CH2 3.91Å; R186-W188 HydrophobicContact CB-CZ3 3.88Å; R186-W188 HydrophobicContact CG-CH2 3.74Å; R186-W188 HydrophobicContact CG-CZ3 3.88Å; R186-W188 PolarHBondContact O-N 3.04Å
189T95.7Very high88.9Confident23 Ų2395.7 Ų95.714%0.14144%0.44CS..BIsolated β-bridgetrans-124.2151.4167.564.50000110H92 N93 L94 S187 N191H92-T189 WeakPolarHBondContact O-CB 3.44Å; H92-T189 VanDerWaalsContact O-CG2 3.25Å; H92-T189 WeakPolarHBondContact O-CG2 3.45Å; N93-T189 CarbonylContact O-C 3.58Å; N93-T189 VanDerWaalsContact O-CA 3.3Å; N93-T189 WeakPolarHBondContact O-CA 3.49Å; L94-T189 HydrophobicContact CD2-CG2 4.28Å; S187-T189 PolarHBondContact O-N 2.84Å; T189-N191 PolarHBondContact O-N 3.43Å
190H92.5Very high88.3Confident108 Ų108100.1 Ų100.150%0.546%0.455SS..SBendtrans-73.9-11.5172-65.8-66.6000113.3N93 N95 K192N93-H190 PolarHBondContact O-N 2.88Å; N95-H190 VanDerWaalsContact CG-CE1 3.45Å; H190-K192 VanDerWaalsContact C-N 3.31Å; H190-K192 PolarHBondContact O-N 2.94Å
191N78.1Confident87.7Confident85 Ų85103.6 Ų103.646%0.45547%0.467SS..  trans-76.682.1175.6-60-28.4000109.4N93 T189 Q193N93-N191 PolarHBondContact ND2-OD1 2.98Å; T189-N191 PolarHBondContact O-N 3.43Å; N191-Q193 PolarHBondContact O-N 3.37Å; N191-Q193 VanDerWaalsContact O-N 3.15Å
192K60Low87Confident199 Ų199102.1 Ų102.187%0.86546%0.458SS*.  trans-61.7113.4162.3-73.3-176.8176.6-179.50107.3H190H190-K192 VanDerWaalsContact C-N 3.31Å; H190-K192 PolarHBondContact O-N 2.94Å
193Q49.1Very low86.1Confident231 Ų231110.3 Ų110.3100%1.07949%0.494SS*.  trans-66.80164.3-75.1-173-4400109.8N191N191-Q193 PolarHBondContact O-N 3.37Å; N191-Q193 VanDerWaalsContact O-N 3.15Å

Retrieved 193 of 193 residues in 40.9 ms (Link to these results)

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