A0A077ZLY1_TRITR Loading...

Glyco hydro 25 domain containing protein

AlphaFold DB , UniProt , Accession A0A077ZLY1, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 90 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
1M83.8Confident91Very high189 Ų18988.3 Ų88.393%0.93148%0.476SS*.  0129.10-67.8-69.4-83.300107.3E3 K4 S5M1-E3 VanDerWaalsContact C-N 3.32Å; M1-E3 PolarHBondContact O-N 3.29Å; M1-K4 HydrophobicContact CB-CB 4.13Å; M1-K4 WeakPolarHBondContact O-CB 3.42Å; M1-K4 PolarHBondContact O-N 2.92Å; M1-K4 VanDerWaalsContact O-N 3.1Å; M1-S5 PolarHBondContact O-N 3.23Å; M1-S5 VanDerWaalsContact O-N 3.09Å; M1-S5 PolarHBondContact O-OG 3.16Å
2V92.6Very high91.4Very high90 Ų9083.6 Ų83.655%0.54545%0.45SS..Hα-helixtrans-54.6-45.8-172.6176.10000112.1K4 S5 T6 P10V2-K4 PolarHBondContact O-N 3.05Å; V2-S5 WeakPolarHBondContact CA-OG 3.27Å; V2-S5 PolarHBondContact O-N 2.83Å; V2-S5 PolarHBondContact O-OG 3.47Å; V2-T6 HydrophobicContact CG1-CG2 4.31Å; V2-T6 WeakPolarHBondContact O-CB 3.39Å; V2-T6 WeakPolarHBondContact O-CG2 2.72Å; V2-T6 PolarHBondContact O-N 2.91Å; V2-T6 PolarHBondContact O-OG1 3.05Å; V2-P10 HydrophobicContact CB-CG 3.91Å; V2-P10 HydrophobicContact CG1-CB 4.5Å; V2-P10 HydrophobicContact CG1-CG 3.81Å
3E92.4Very high91.8Very high67 Ų6785.6 Ų85.631%0.31345%0.448SS..Hα-helixtrans-62.1-42.8178.2-173.6165.8175.700112.2M1 S5 T6 G7 K8 Y30M1-E3 VanDerWaalsContact C-N 3.32Å; M1-E3 PolarHBondContact O-N 3.29Å; E3-S5 VanDerWaalsContact C-N 3.3Å; E3-S5 PolarHBondContact O-N 3.26Å; E3-T6 PolarHBondContact O-N 2.91Å; E3-G7 VanDerWaalsContact O-CA 3.24Å; E3-G7 WeakPolarHBondContact O-CA 2.96Å; E3-G7 PolarHBondContact O-N 3.14Å; E3-K8 VanDerWaalsContact CA-O 3.31Å; E3-K8 WeakPolarHBondContact CA-O 3.22Å; E3-Y30 WeakPolarHBondContact OE2-CE1 3.22Å; E3-Y30 PolarHBondContact OE2-OH 3.22Å
4K92.5Very high92.2Very high191 Ų19180 Ų8083%0.8342%0.42SS*.Hα-helixtrans-62.2-36.4176.2-176.4177.9178.4179.10112.6M1 V2M1-K4 HydrophobicContact CB-CB 4.13Å; M1-K4 WeakPolarHBondContact O-CB 3.42Å; M1-K4 PolarHBondContact O-N 2.92Å; M1-K4 VanDerWaalsContact O-N 3.1Å; V2-K4 PolarHBondContact O-N 3.05Å
5S93.6Very high92.4Very high95 Ų9576.6 Ų76.666%0.66441%0.412SS*.Hα-helixtrans-82.6-23.8-178.1500000113.9M1 V2 E3M1-S5 PolarHBondContact O-N 3.23Å; M1-S5 VanDerWaalsContact O-N 3.09Å; M1-S5 PolarHBondContact O-OG 3.16Å; V2-S5 WeakPolarHBondContact CA-OG 3.27Å; V2-S5 PolarHBondContact O-N 2.83Å; V2-S5 PolarHBondContact O-OG 3.47Å; E3-S5 VanDerWaalsContact C-N 3.3Å; E3-S5 PolarHBondContact O-N 3.26Å
6T90.8Very high92.6Very high67 Ų6772 Ų7241%0.41139%0.388SS..Hα-helixtrans-111.7-19.5-174610000113.1V2 E3 K8V2-T6 HydrophobicContact CG1-CG2 4.31Å; V2-T6 WeakPolarHBondContact O-CB 3.39Å; V2-T6 WeakPolarHBondContact O-CG2 2.72Å; V2-T6 PolarHBondContact O-N 2.91Å; V2-T6 PolarHBondContact O-OG1 3.05Å; E3-T6 PolarHBondContact O-N 2.91Å; T6-K8 WeakPolarHBondContact O-CE 3.38Å; T6-K8 WeakPolarHBondContact O-CG 3.37Å; T6-K8 PolarHBondContact O-N 3.29Å; T6-K8 PolarHBondContact OG1-N 3.11Å; T6-K8 VanDerWaalsContact OG1-N 3.14Å
7G88.7Confident92.7Very high38 Ų3874.1 Ų74.139%0.39240%0.403SS..SBendtrans73.66.1-16700000113.7E3E3-G7 VanDerWaalsContact O-CA 3.24Å; E3-G7 WeakPolarHBondContact O-CA 2.96Å; E3-G7 PolarHBondContact O-N 3.14Å
8K87.9Confident92.8Very high31 Ų3176.6 Ų76.614%0.13541%0.409CS..SBendtrans-116.8135.2-168.7-44.3-53.4167.7170.30112E3 T6 P10 I86 K87 E88 T89E3-K8 VanDerWaalsContact CA-O 3.31Å; E3-K8 WeakPolarHBondContact CA-O 3.22Å; T6-K8 WeakPolarHBondContact O-CE 3.38Å; T6-K8 WeakPolarHBondContact O-CG 3.37Å; T6-K8 PolarHBondContact O-N 3.29Å; T6-K8 PolarHBondContact OG1-N 3.11Å; T6-K8 VanDerWaalsContact OG1-N 3.14Å; K8-P10 WeakPolarHBondContact O-CD 3.45Å; K8-I86 HydrophobicContact CB-CG2 4.28Å; K8-I86 HydrophobicContact CD-CB 4.49Å; K8-I86 HydrophobicContact CD-CG2 4.18Å; K8-I86 WeakPolarHBondContact CD-O 3.31Å; K8-I86 VanDerWaalsContact CE-C 3.48Å; K8-I86 WeakPolarHBondContact CE-O 3.39Å; K8-I86 HydrophobicContact CG-CG2 3.91Å; K8-I86 PolarHBondContact NZ-O 3.14Å; K8-K87 VanDerWaalsContact NZ-CA 3.35Å; K8-K87 PolarHBondContact NZ-O 3.02Å; K8-E88 PolarHBondContact NZ-O 2.73Å; K8-T89 WeakPolarHBondContact CE-OG1 3.43Å; K8-T89 PolarHBondContact NZ-OG1 3.46Å; K8-T89 VanDerWaalsContact NZ-OG1 3.11Å
9K90.3Very high92.9Very high104 Ų10472.6 Ų72.645%0.45239%0.388SS..PPolyproline II helixtrans-64.2116.2170.3-75-168.1168.3-164.50109.7E29 Y30K9-E29 PolarHBondContact NZ-O 2.82Å; K9-Y30 HydrophobicContact CB-CD1 4.42Å
10P93.5Very high92.9Very high37 Ų3771.3 Ų71.324%0.2438%0.38CS..PPolyproline II helixtrans-64.2148.7177.4-22.536.2000111.7V2 K8 Y30V2-P10 HydrophobicContact CB-CG 3.91Å; V2-P10 HydrophobicContact CG1-CB 4.5Å; V2-P10 HydrophobicContact CG1-CG 3.81Å; K8-P10 WeakPolarHBondContact O-CD 3.45Å; P10-Y30 WeakPolarHBondContact O-CD1 3.24Å
11I95Very high93Very high62 Ų6272.7 Ų72.732%0.31839%0.391SS..PPolyproline II helixtrans-83.6130.8169.2-55174.3000107.8P31 W33 F51 F82I11-P31 WeakPolarHBondContact CA-O 3.29Å; I11-P31 HydrophobicContact CG1-CB 4.2Å; I11-P31 HydrophobicContact CG2-CB 4.48Å; I11-W33 HydrophobicContact CG2-CB 3.71Å; I11-W33 HydrophobicContact CG2-CE3 4.42Å; I11-F51 HydrophobicContact CD1-CD2 4.44Å; I11-F51 HydrophobicContact CD1-CE2 4.03Å; I11-F82 HydrophobicContact CD1-CE1 3.84Å; I11-F82 HydrophobicContact CD1-CZ 3.88Å; I11-F82 HydrophobicContact CG1-CE1 4.49Å; I11-F82 HydrophobicContact CG1-CZ 4.06Å
12I95.7Very high93.6Very high32 Ų3267.7 Ų67.716%0.16437%0.368CS..EExtended strand (participates in β ladder)trans-89.5119.2172-52.8-56.5000107.8Y19 L23 F27 Y30 P31 W32 W33I12-Y19 HydrophobicContact CG2-CD2 4.33Å; I12-Y19 HydrophobicContact CG2-CE2 3.92Å; I12-L23 HydrophobicContact CG2-CD1 4.32Å; I12-F27 HydrophobicContact CD1-CD1 4.15Å; I12-F27 HydrophobicContact CD1-CG 4.26Å; I12-F27 HydrophobicContact CG1-CB 3.96Å; I12-F27 HydrophobicContact CG1-CD1 4.48Å; I12-F27 HydrophobicContact CG1-CG 4.2Å; I12-Y30 HydrophobicContact CG1-CG 4.45Å; I12-P31 PolarHBondContact N-O 2.75Å; I12-W32 VanDerWaalsContact O-CD1 3.31Å; I12-W33 PolarHBondContact O-N 3.24Å
13Y97.1Very high93.6Very high110 Ų11065 Ų6543%0.43135%0.351SS..EExtended strand (participates in β ladder)trans-100.8129.8170.8171.3-91.2000109.9W33 A35 Y37 Q53Y13-W33 WeakPolarHBondContact CA-O 3.41Å; Y13-W33 HydrophobicContact CD2-CB 4.19Å; Y13-W33 AromaticContact CD2-CD1 3.9Å; Y13-W33 AromaticContact CD2-CD2 3.95Å; Y13-W33 HydrophobicContact CD2-CD2 3.95Å; Y13-W33 AromaticContact CD2-CG 3.76Å; Y13-W33 HydrophobicContact CD2-CG 3.76Å; Y13-A35 HydrophobicContact CE2-CB 3.85Å; Y13-A35 WeakPolarHBondContact OH-CB 3.28Å; Y13-Y37 PolarHBondContact OH-OH 3.33Å; Y13-Q53 HydrophobicContact CE2-CB 4.41Å; Y13-Q53 PolarHBondContact OH-OE1 2.87Å
14S96.6Very high93.6Very high7 Ų764.2 Ų64.25%0.04936%0.355CS..EExtended strand (participates in β ladder)trans-161.6150.1176.21790000111.7F18 Y19 W33 A35S14-F18 WeakPolarHBondContact OG-CD1 3.45Å; S14-Y19 PolarHBondContact OG-N 2.86Å; S14-W33 PolarHBondContact N-O 2.77Å; S14-A35 PolarHBondContact O-N 2.82Å
15G95.8Very high93.5Very high29 Ų2957.9 Ų57.930%0.29934%0.344SS..EExtended strand (participates in β ladder)trans-59.5144160.500000111.1V17 F18 Y19 A35G15-V17 PolarHBondContact O-N 2.97Å; G15-F18 PolarHBondContact O-N 3.21Å; G15-Y19 PolarHBondContact O-N 3.35Å; G15-A35 WeakPolarHBondContact CA-O 3.14Å
16A94.5Very high93.5Very high3 Ų361.8 Ų61.83%0.02535%0.345CS..Hα-helixtrans-51.8-56.8-178.900000112F18 Y19 H20 V34 A35 D43A16-F18 VanDerWaalsContact C-N 3.31Å; A16-F18 PolarHBondContact O-N 3.09Å; A16-Y19 WeakPolarHBondContact O-CB 3.42Å; A16-Y19 PolarHBondContact O-N 3.01Å; A16-H20 VanDerWaalsContact C-CD2 3.42Å; A16-H20 PolarHBondContact O-CD2 3.4Å; A16-H20 PolarHBondContact O-N 2.91Å; A16-H20 PolarHBondContact O-NE2 3.14Å; A16-V34 HydrophobicContact CB-CG2 4.12Å; A16-A35 PolarHBondContact N-O 3.1Å; A16-A35 VanDerWaalsContact N-O 3.15Å; A16-D43 HydrophobicContact CB-CB 3.98Å; A16-D43 VanDerWaalsContact CB-O 3.29Å; A16-D43 WeakPolarHBondContact CB-O 3.47Å
17V94.4Very high93.5Very high107 Ų10762 Ų6265%0.64834%0.341SS*.Hα-helixtrans-56.4-42.6179.8178.70000112.6G15 Y19 H20 T21G15-V17 PolarHBondContact O-N 2.97Å; V17-Y19 VanDerWaalsContact C-N 3.35Å; V17-H20 PolarHBondContact O-N 3.38Å; V17-T21 VanDerWaalsContact O-CB 3.31Å; V17-T21 WeakPolarHBondContact O-CB 3.46Å; V17-T21 PolarHBondContact O-N 2.87Å; V17-T21 PolarHBondContact O-OG1 3.26Å
18F95.9Very high93.5Very high119 Ų11965 Ų6552%0.52235%0.347SS..Hα-helixtrans-65-42179.3-175.9-85.3000111.3S14 G15 A16 T21 N22 L23S14-F18 WeakPolarHBondContact OG-CD1 3.45Å; G15-F18 PolarHBondContact O-N 3.21Å; A16-F18 VanDerWaalsContact C-N 3.31Å; A16-F18 PolarHBondContact O-N 3.09Å; F18-T21 PolarHBondContact O-N 3.34Å; F18-N22 HydrophobicContact CE1-CB 4.21Å; F18-N22 HydrophobicContact CZ-CB 4.26Å; F18-N22 WeakPolarHBondContact O-CB 3.47Å; F18-N22 PolarHBondContact O-N 3.46Å; F18-N22 PolarHBondContact O-ND2 2.84Å; F18-L23 HydrophobicContact CD1-CD1 4.11Å; F18-L23 HydrophobicContact CD1-CG 4.32Å; F18-L23 HydrophobicContact CE1-CD1 4.01Å; F18-L23 HydrophobicContact CE1-CD2 4.37Å; F18-L23 HydrophobicContact CE1-CG 4.08Å
19Y94.8Very high93.6Very high2 Ų271 Ų711%0.00838%0.376CS..Iπ-helixtrans-61.7-50.2178.6-166.2-80.9000110.3I12 S14 G15 A16 V17 T21 N22 L23 A24 W32 M47I12-Y19 HydrophobicContact CG2-CD2 4.33Å; I12-Y19 HydrophobicContact CG2-CE2 3.92Å; S14-Y19 PolarHBondContact OG-N 2.86Å; G15-Y19 PolarHBondContact O-N 3.35Å; A16-Y19 WeakPolarHBondContact O-CB 3.42Å; A16-Y19 PolarHBondContact O-N 3.01Å; V17-Y19 VanDerWaalsContact C-N 3.35Å; Y19-T21 VanDerWaalsContact C-N 3.3Å; Y19-T21 PolarHBondContact O-N 3.24Å; Y19-N22 PolarHBondContact O-N 3.32Å; Y19-L23 HydrophobicContact CD1-CB 4.41Å; Y19-L23 HydrophobicContact CD2-CB 3.92Å; Y19-L23 HydrophobicContact CD2-CD1 3.78Å; Y19-L23 HydrophobicContact CD2-CG 4.46Å; Y19-L23 HydrophobicContact CE2-CB 4.06Å; Y19-L23 HydrophobicContact CE2-CD1 4.26Å; Y19-L23 HydrophobicContact CG-CB 4.1Å; Y19-L23 HydrophobicContact CG-CD1 4.46Å; Y19-L23 CarbonylContact O-C 3.56Å; Y19-L23 WeakPolarHBondContact O-CA 3.43Å; Y19-L23 PolarHBondContact O-N 2.87Å; Y19-A24 PolarHBondContact O-N 3.45Å; Y19-W32 HydrophobicContact CD1-CH2 4.45Å; Y19-W32 HydrophobicContact CD1-CZ2 4.26Å; Y19-W32 AromaticContact CD2-CE2 3.91Å; Y19-W32 HydrophobicContact CD2-CZ2 4.28Å; Y19-W32 AromaticContact CD2-NE1 3.65Å; Y19-W32 HydrophobicContact CE2-CG 4.39Å; Y19-W32 AromaticContact CG-CE2 3.95Å; Y19-W32 HydrophobicContact CG-CH2 4.48Å; Y19-W32 AromaticContact CG-CZ2 3.86Å; Y19-W32 HydrophobicContact CG-CZ2 3.86Å; Y19-M47 HydrophobicContact CD1-SD 4.46Å; Y19-M47 HydrophobicContact CE1-CE 3.84Å; Y19-M47 HydrophobicContact CE1-SD 3.73Å
20H91.7Very high93.7Very high46 Ų4669.3 Ų69.321%0.21337%0.367CS..Iπ-helixtrans-60.7-39.4179.1-61.2-48.9000112.6A16 V17 A24 W32 D45A16-H20 VanDerWaalsContact C-CD2 3.42Å; A16-H20 PolarHBondContact O-CD2 3.4Å; A16-H20 PolarHBondContact O-N 2.91Å; A16-H20 PolarHBondContact O-NE2 3.14Å; V17-H20 PolarHBondContact O-N 3.38Å; H20-A24 WeakPolarHBondContact O-CB 3.46Å; H20-W32 AromaticContact CE1-CH2 3.97Å; H20-D45 WeakPolarHBondContact CE1-CB 3.42Å; H20-D45 IonicContact ND1-OD2 2.83Å
21T95.1Very high93.7Very high100 Ų10068.7 Ų68.761%0.61336%0.363SS*.Iπ-helixtrans-76.7-34.3-175.1-55.90000112.7V17 F18 Y19V17-T21 VanDerWaalsContact O-CB 3.31Å; V17-T21 WeakPolarHBondContact O-CB 3.46Å; V17-T21 PolarHBondContact O-N 2.87Å; V17-T21 PolarHBondContact O-OG1 3.26Å; F18-T21 PolarHBondContact O-N 3.34Å; Y19-T21 VanDerWaalsContact C-N 3.3Å; Y19-T21 PolarHBondContact O-N 3.24Å
22N95.9Very high93.7Very high84 Ų8465.8 Ų65.845%0.44935%0.348SS..Iπ-helixtrans-124.8-24.8-166-56.3-82000114.7F18 Y19F18-N22 HydrophobicContact CE1-CB 4.21Å; F18-N22 HydrophobicContact CZ-CB 4.26Å; F18-N22 WeakPolarHBondContact O-CB 3.47Å; F18-N22 PolarHBondContact O-N 3.46Å; F18-N22 PolarHBondContact O-ND2 2.84Å; Y19-N22 PolarHBondContact O-N 3.32Å
23L94.3Very high93.8Very high35 Ų3567.8 Ų67.818%0.18335%0.354CS..Iπ-helixtrans-116.9-12-169.4-54.7-178.5000113.4I12 F18 Y19 G25 Y26 F27I12-L23 HydrophobicContact CG2-CD1 4.32Å; F18-L23 HydrophobicContact CD1-CD1 4.11Å; F18-L23 HydrophobicContact CD1-CG 4.32Å; F18-L23 HydrophobicContact CE1-CD1 4.01Å; F18-L23 HydrophobicContact CE1-CD2 4.37Å; F18-L23 HydrophobicContact CE1-CG 4.08Å; Y19-L23 HydrophobicContact CD1-CB 4.41Å; Y19-L23 HydrophobicContact CD2-CB 3.92Å; Y19-L23 HydrophobicContact CD2-CD1 3.78Å; Y19-L23 HydrophobicContact CD2-CG 4.46Å; Y19-L23 HydrophobicContact CE2-CB 4.06Å; Y19-L23 HydrophobicContact CE2-CD1 4.26Å; Y19-L23 HydrophobicContact CG-CB 4.1Å; Y19-L23 HydrophobicContact CG-CD1 4.46Å; Y19-L23 CarbonylContact O-C 3.56Å; Y19-L23 WeakPolarHBondContact O-CA 3.43Å; Y19-L23 PolarHBondContact O-N 2.87Å; L23-G25 PolarHBondContact O-N 2.94Å; L23-Y26 PolarHBondContact O-N 3.45Å; L23-Y26 VanDerWaalsContact O-N 3.07Å; L23-F27 HydrophobicContact CB-CD2 4.34Å; L23-F27 HydrophobicContact CD2-CD2 4.46Å; L23-F27 HydrophobicContact CD2-CE2 4.08Å
24A90.6Very high93.8Very high50 Ų5062.5 Ų62.541%0.41333%0.333SS..THydrogen-bonded Turntrans-53.5126.9179.800000111.3Y19 H20Y19-A24 PolarHBondContact O-N 3.45Å; H20-A24 WeakPolarHBondContact O-CB 3.46Å
25G91.3Very high93.8Very high57 Ų5762.5 Ų62.559%0.58833%0.334SS*.THydrogen-bonded Turntrans88.9-14.3-179.800000115.7L23 N28L23-G25 PolarHBondContact O-N 2.94Å; G25-N28 PolarHBondContact N-OD1 3.49Å
26Y93.5Very high93.9Very high178 Ų17863.5 Ų63.570%0.69833%0.33SS*.THydrogen-bonded Turntrans-90.4-35.2-178.3-67.9-76.1000114.1L23L23-Y26 PolarHBondContact O-N 3.45Å; L23-Y26 VanDerWaalsContact O-N 3.07Å
27F92Very high94Very high72 Ų7266.7 Ų66.732%0.31634%0.342SS..SBendtrans-125.624.8-168.8-58.3-74.2000114.2I12 L23 E29 Y30I12-F27 HydrophobicContact CD1-CD1 4.15Å; I12-F27 HydrophobicContact CD1-CG 4.26Å; I12-F27 HydrophobicContact CG1-CB 3.96Å; I12-F27 HydrophobicContact CG1-CD1 4.48Å; I12-F27 HydrophobicContact CG1-CG 4.2Å; L23-F27 HydrophobicContact CB-CD2 4.34Å; L23-F27 HydrophobicContact CD2-CD2 4.46Å; L23-F27 HydrophobicContact CD2-CE2 4.08Å; F27-E29 PolarHBondContact O-N 2.83Å; F27-Y30 HydrophobicContact CB-CD2 4.01Å; F27-Y30 AromaticContact CD1-CD2 3.92Å; F27-Y30 HydrophobicContact CD1-CD2 3.92Å; F27-Y30 HydrophobicContact CD1-CE2 4.02Å; F27-Y30 HydrophobicContact CG-CD2 4.48Å; F27-Y30 PolarHBondContact O-N 3.32Å
28N88.2Confident94Very high99 Ų9967.2 Ų67.253%0.52933%0.333SS..THydrogen-bonded Turntrans-60.4-19.5-175-63.81.7000114G25 M47G25-N28 PolarHBondContact N-OD1 3.49Å; N28-M47 HydrophobicContact CB-CE 4.22Å; N28-M47 WeakPolarHBondContact OD1-CE 3.43Å
29E89.7Confident93.9Very high157 Ų15766.6 Ų66.673%0.73433%0.332SS*.THydrogen-bonded Turntrans-91.4-1.9178.3-59.9-171.697.800114.5K9 F27K9-E29 PolarHBondContact NZ-O 2.82Å; F27-E29 PolarHBondContact O-N 2.83Å
30Y92.4Very high93.8Very high70 Ų7078 Ų7828%0.27538%0.375SS..SBendtrans-102.3145.5-179.2-66.3-94.4000110.8E3 K9 P10 I12 F27 W32E3-Y30 WeakPolarHBondContact OE2-CE1 3.22Å; E3-Y30 PolarHBondContact OE2-OH 3.22Å; K9-Y30 HydrophobicContact CB-CD1 4.42Å; P10-Y30 WeakPolarHBondContact O-CD1 3.24Å; I12-Y30 HydrophobicContact CG1-CG 4.45Å; F27-Y30 HydrophobicContact CB-CD2 4.01Å; F27-Y30 AromaticContact CD1-CD2 3.92Å; F27-Y30 HydrophobicContact CD1-CD2 3.92Å; F27-Y30 HydrophobicContact CD1-CE2 4.02Å; F27-Y30 HydrophobicContact CG-CD2 4.48Å; F27-Y30 PolarHBondContact O-N 3.32Å; Y30-W32 PolarHBondContact O-N 3.32Å
31P93.4Very high93.9Very high23 Ų2385.4 Ų85.415%0.14940%0.401CS..PPolyproline II helixtrans-55.7128.9171.5-24.834.4000111.5I11 I12 R50 F82I11-P31 WeakPolarHBondContact CA-O 3.29Å; I11-P31 HydrophobicContact CG1-CB 4.2Å; I11-P31 HydrophobicContact CG2-CB 4.48Å; I12-P31 PolarHBondContact N-O 2.75Å; P31-R50 HydrophobicContact CB-CB 4.48Å; P31-R50 HydrophobicContact CB-CG 4.05Å; P31-F82 HydrophobicContact CB-CE2 4.2Å; P31-F82 HydrophobicContact CB-CZ 4.17Å; P31-F82 HydrophobicContact CG-CE2 3.96Å; P31-F82 HydrophobicContact CG-CZ 4.15Å
32W94.6Very high93.8Very high2 Ų281.4 Ų81.41%0.00838%0.377CS..EExtended strand (participates in β ladder)trans-101.8128177.2-176.128.6000111.8I12 Y19 H20 Y30 V34 N44 M47 W49 R50 F51I12-W32 VanDerWaalsContact O-CD1 3.31Å; Y19-W32 HydrophobicContact CD1-CH2 4.45Å; Y19-W32 HydrophobicContact CD1-CZ2 4.26Å; Y19-W32 AromaticContact CD2-CE2 3.91Å; Y19-W32 HydrophobicContact CD2-CZ2 4.28Å; Y19-W32 AromaticContact CD2-NE1 3.65Å; Y19-W32 HydrophobicContact CE2-CG 4.39Å; Y19-W32 AromaticContact CG-CE2 3.95Å; Y19-W32 HydrophobicContact CG-CH2 4.48Å; Y19-W32 AromaticContact CG-CZ2 3.86Å; Y19-W32 HydrophobicContact CG-CZ2 3.86Å; H20-W32 AromaticContact CE1-CH2 3.97Å; Y30-W32 PolarHBondContact O-N 3.32Å; W32-V34 HydrophobicContact CD2-CB 4.07Å; W32-V34 HydrophobicContact CH2-CB 4.19Å; W32-V34 HydrophobicContact CH2-CG2 3.9Å; W32-V34 HydrophobicContact CZ2-CB 3.67Å; W32-V34 HydrophobicContact CZ2-CG2 3.48Å; W32-V34 VanDerWaalsContact CZ2-CG2 3.48Å; W32-N44 HydrophobicContact CE3-CB 4.46Å; W32-N44 HydrophobicContact CH2-CB 4.25Å; W32-N44 VanDerWaalsContact CZ3-CA 3.43Å; W32-N44 HydrophobicContact CZ3-CB 3.65Å; W32-M47 HydrophobicContact CE3-CB 4.25Å; W32-M47 HydrophobicContact CZ3-CB 4.18Å; W32-W49 HydrophobicContact CE3-CB 4.3Å; W32-R50 PolarHBondContact O-N 2.9Å; W32-F51 PolarHBondContact O-N 2.86Å
33W97.4Very high93.7Very high73 Ų7380.8 Ų80.828%0.27737%0.374SS..EExtended strand (participates in β ladder)trans-103.6101.8165.3-173.2-12.7000108.8I11 I12 Y13 S14 F51 N70I11-W33 HydrophobicContact CG2-CB 3.71Å; I11-W33 HydrophobicContact CG2-CE3 4.42Å; I12-W33 PolarHBondContact O-N 3.24Å; Y13-W33 WeakPolarHBondContact CA-O 3.41Å; Y13-W33 HydrophobicContact CD2-CB 4.19Å; Y13-W33 AromaticContact CD2-CD1 3.9Å; Y13-W33 AromaticContact CD2-CD2 3.95Å; Y13-W33 HydrophobicContact CD2-CD2 3.95Å; Y13-W33 AromaticContact CD2-CG 3.76Å; Y13-W33 HydrophobicContact CD2-CG 3.76Å; S14-W33 PolarHBondContact N-O 2.77Å; W33-F51 CarbonylContact C-O 3.58Å; W33-F51 VanDerWaalsContact CA-O 3.29Å; W33-F51 WeakPolarHBondContact CA-O 3.44Å; W33-F51 HydrophobicContact CB-CB 3.93Å; W33-F51 VanDerWaalsContact CD1-CB 3.48Å; W33-F51 HydrophobicContact CD2-CB 3.78Å; W33-F51 HydrophobicContact CD2-CG 4.35Å; W33-F51 HydrophobicContact CG-CB 3.45Å; W33-F51 VanDerWaalsContact CG-CB 3.45Å; W33-F51 HydrophobicContact CG-CG 4.39Å; W33-N70 VanDerWaalsContact CE2-OD1 3.26Å; W33-N70 HydrophobicContact CZ2-CB 4.29Å; W33-N70 VanDerWaalsContact CZ2-CG 3.44Å; W33-N70 WeakPolarHBondContact CZ2-OD1 3.43Å; W33-N70 PolarHBondContact NE1-OD1 3.31Å
34V97.2Very high93.5Very high0 Ų081.2 Ų81.20%038%0.376CS..EExtended strand (participates in β ladder)trans-86.3129-176.257.70000110.8A16 W32 H36 P42 W49 F51 W52 Q53A16-V34 HydrophobicContact CB-CG2 4.12Å; W32-V34 HydrophobicContact CD2-CB 4.07Å; W32-V34 HydrophobicContact CH2-CB 4.19Å; W32-V34 HydrophobicContact CH2-CG2 3.9Å; W32-V34 HydrophobicContact CZ2-CB 3.67Å; W32-V34 HydrophobicContact CZ2-CG2 3.48Å; W32-V34 VanDerWaalsContact CZ2-CG2 3.48Å; V34-H36 HydrophobicContact CG2-CB 4.28Å; V34-P42 HydrophobicContact CG1-CB 3.51Å; V34-P42 HydrophobicContact CG1-CG 4.24Å; V34-P42 HydrophobicContact CG2-CB 4.34Å; V34-W49 HydrophobicContact CG1-CB 3.99Å; V34-W49 HydrophobicContact CG1-CD2 4.38Å; V34-W49 HydrophobicContact CG1-CG 4.12Å; V34-F51 PolarHBondContact N-O 2.86Å; V34-W52 HydrophobicContact CG1-CB 4.06Å; V34-W52 HydrophobicContact CG1-CG 4.34Å; V34-W52 CarbonylContact O-C 3.49Å; V34-W52 WeakPolarHBondContact O-CA 3.33Å; V34-Q53 PolarHBondContact O-N 2.78Å
35A97.8Very high93.1Very high7 Ų784.4 Ų84.46%0.05839%0.386CS..EExtended strand (participates in β ladder)trans-94.2115.116600000109.7Y13 S14 G15 A16 Y37 Q53Y13-A35 HydrophobicContact CE2-CB 3.85Å; Y13-A35 WeakPolarHBondContact OH-CB 3.28Å; S14-A35 PolarHBondContact O-N 2.82Å; G15-A35 WeakPolarHBondContact CA-O 3.14Å; A16-A35 PolarHBondContact N-O 3.1Å; A16-A35 VanDerWaalsContact N-O 3.15Å; A35-Y37 HydrophobicContact CB-CE1 3.76Å; A35-Q53 HydrophobicContact CB-CB 4.33Å
36H96.8Very high92.8Very high50 Ų5085.2 Ų85.223%0.23139%0.394CS..  trans-152.994.1176.7-168.1-146.7000110.2V34 Q39 D43 W52 Q53V34-H36 HydrophobicContact CG2-CB 4.28Å; H36-Q39 VanDerWaalsContact CE1-CG 3.41Å; H36-Q39 WeakPolarHBondContact CE1-CG 3.38Å; H36-D43 WeakPolarHBondContact CE1-CB 3.31Å; H36-D43 PolarHBondContact ND1-N 2.96Å; H36-W52 PolarHBondContact O-NE1 2.46Å; H36-Q53 PolarHBondContact N-O 2.87Å
37Y96.5Very high92.4Very high70 Ų7078.8 Ų78.828%0.27537%0.371SS..THydrogen-bonded Turntrans-83.2150-165.4-48.2-22.7000112.7Y13 A35 Q39 Q53 H54 D56Y13-Y37 PolarHBondContact OH-OH 3.33Å; A35-Y37 HydrophobicContact CB-CE1 3.76Å; Y37-Q39 WeakPolarHBondContact O-CG 3.2Å; Y37-Q39 PolarHBondContact O-N 3.25Å; Y37-Q39 VanDerWaalsContact O-N 3.17Å; Y37-Q53 WeakPolarHBondContact CD1-O 3.21Å; Y37-Q53 HydrophobicContact CE1-CB 4.22Å; Y37-Q53 HydrophobicContact CE1-CG 3.88Å; Y37-Q53 VanDerWaalsContact CZ-OE1 3.26Å; Y37-Q53 PolarHBondContact OH-OE1 2.85Å; Y37-H54 WeakPolarHBondContact CA-O 3.4Å; Y37-D56 HydrophobicContact CD2-CB 4.24Å; Y37-D56 HydrophobicContact CE2-CB 3.88Å
38Y94.5Very high92.3Very high117 Ų11779 Ų7946%0.45939%0.386SS..THydrogen-bonded Turntrans61.723.2169.2-39.4-61.5000115.5H54 D56 R57Y38-H54 PolarHBondContact N-O 3.47Å; Y38-D56 VanDerWaalsContact CZ-OD1 3.23Å; Y38-D56 PolarHBondContact OH-OD1 2.7Å; Y38-R57 WeakPolarHBondContact OH-CD 3.06Å; Y38-R57 VanDerWaalsContact OH-CG 3.27Å; Y38-R57 WeakPolarHBondContact OH-CG 3.26Å; Y38-R57 PolarHBondContact OH-NE 2.81Å
39Q94.1Very high92.6Very high107 Ų10775.9 Ų75.950%0.537%0.367SS..  trans-107.4159.5175.7-59.3-57-24.700111.1H36 Y37 R41 W52H36-Q39 VanDerWaalsContact CE1-CG 3.41Å; H36-Q39 WeakPolarHBondContact CE1-CG 3.38Å; Y37-Q39 WeakPolarHBondContact O-CG 3.2Å; Y37-Q39 PolarHBondContact O-N 3.25Å; Y37-Q39 VanDerWaalsContact O-N 3.17Å; Q39-R41 VanDerWaalsContact CB-O 3.31Å; Q39-R41 WeakPolarHBondContact CB-O 3.39Å; Q39-R41 PolarHBondContact O-N 3.22Å; Q39-W52 VanDerWaalsContact O-CH2 3.23Å; Q39-W52 WeakPolarHBondContact O-CH2 3.22Å; Q39-W52 WeakPolarHBondContact O-CZ2 3.18Å
40R92.8Very high92.8Very high242 Ų24273.6 Ų73.691%0.91335%0.352SS*.SBendtrans-71.1-21.9174.5-69.4-174.4175-164.9-1.8112.9
41R93.1Very high93.1Very high201 Ų20171.7 Ų71.776%0.75835%0.345SS*.SBendtrans-150.4148.1-175.9-49.8-177.4-171.5-178.72.7108.1Q39Q39-R41 VanDerWaalsContact CB-O 3.31Å; Q39-R41 WeakPolarHBondContact CB-O 3.39Å; Q39-R41 PolarHBondContact O-N 3.22Å
42P94.4Very high93.3Very high16 Ų1672 Ų7210%0.10434%0.344CS..  trans-66.2145.9170.227.3-30.5000110.1V34 W49 W52V34-P42 HydrophobicContact CG1-CB 3.51Å; V34-P42 HydrophobicContact CG1-CG 4.24Å; V34-P42 HydrophobicContact CG2-CB 4.34Å; P42-W49 HydrophobicContact CG-CD2 4.04Å; P42-W49 VanDerWaalsContact CG-CE2 3.47Å; P42-W49 HydrophobicContact CG-CG 4.35Å; P42-W49 HydrophobicContact CG-CZ2 3.78Å; P42-W52 HydrophobicContact CB-CB 4.44Å; P42-W52 HydrophobicContact CB-CD2 4.05Å; P42-W52 HydrophobicContact CB-CG 3.86Å; P42-W52 HydrophobicContact CG-CB 4.4Å; P42-W52 HydrophobicContact CG-CD2 4.05Å; P42-W52 HydrophobicContact CG-CE3 4.34Å; P42-W52 HydrophobicContact CG-CG 4.08Å
43D93.2Very high93.5Very high71 Ų7172.2 Ų72.238%0.3834%0.344SS..  trans-84115165.1-178.18.4000106.5A16 H36 D45A16-D43 HydrophobicContact CB-CB 3.98Å; A16-D43 VanDerWaalsContact CB-O 3.29Å; A16-D43 WeakPolarHBondContact CB-O 3.47Å; H36-D43 WeakPolarHBondContact CE1-CB 3.31Å; H36-D43 PolarHBondContact ND1-N 2.96Å; D43-D45 PolarHBondContact OD1-N 2.88Å
44N89.2Confident93.5Very high43 Ų4371.2 Ų71.223%0.2334%0.343CS..  trans-1284-172.867.7-37.1000112.9W32 G46 M47W32-N44 HydrophobicContact CE3-CB 4.46Å; W32-N44 HydrophobicContact CH2-CB 4.25Å; W32-N44 VanDerWaalsContact CZ3-CA 3.43Å; W32-N44 HydrophobicContact CZ3-CB 3.65Å; N44-G46 PolarHBondContact O-N 3.36Å; N44-M47 PolarHBondContact ND2-O 3.41Å; N44-M47 VanDerWaalsContact O-CB 3.3Å; N44-M47 WeakPolarHBondContact O-CB 3.42Å; N44-M47 PolarHBondContact O-N 2.77Å
45D84Confident93.5Very high117 Ų11772 Ų7263%0.62635%0.348SS*.THydrogen-bonded Turntrans45.638.5-177.6-164.226.7000113.6H20 D43 M47H20-D45 WeakPolarHBondContact CE1-CB 3.42Å; H20-D45 IonicContact ND1-OD2 2.83Å; D43-D45 PolarHBondContact OD1-N 2.88Å; D45-M47 PolarHBondContact O-N 3.04Å; D45-M47 VanDerWaalsContact O-N 3.14Å
46G84.5Confident93.5Very high74 Ų7474.3 Ų74.376%0.76336%0.359SS*.THydrogen-bonded Turntrans73.5-4.7-177.200000116N44N44-G46 PolarHBondContact O-N 3.36Å
47M85.6Confident93.5Very high43 Ų4380.1 Ų80.121%0.21238%0.38CS..  trans-72.6144176.1-61.6-176.861.100111.9Y19 N28 W32 N44 D45 W49Y19-M47 HydrophobicContact CD1-SD 4.46Å; Y19-M47 HydrophobicContact CE1-CE 3.84Å; Y19-M47 HydrophobicContact CE1-SD 3.73Å; N28-M47 HydrophobicContact CB-CE 4.22Å; N28-M47 WeakPolarHBondContact OD1-CE 3.43Å; W32-M47 HydrophobicContact CE3-CB 4.25Å; W32-M47 HydrophobicContact CZ3-CB 4.18Å; N44-M47 PolarHBondContact ND2-O 3.41Å; N44-M47 VanDerWaalsContact O-CB 3.3Å; N44-M47 WeakPolarHBondContact O-CB 3.42Å; N44-M47 PolarHBondContact O-N 2.77Å; D45-M47 PolarHBondContact O-N 3.04Å; D45-M47 VanDerWaalsContact O-N 3.14Å; M47-W49 PolarHBondContact O-N 2.98Å
48A89.2Confident93.5Very high77 Ų7777.1 Ų77.164%0.63637%0.369SS*.  trans-66.2127.5173.500000110.8
49W93.9Very high93.7Very high34 Ų3479.6 Ų79.613%0.12939%0.385CS..  trans-110.2153.7169.861.5-87.8000110W32 V34 P42 M47 F51 W52 V71 N73W32-W49 HydrophobicContact CE3-CB 4.3Å; V34-W49 HydrophobicContact CG1-CB 3.99Å; V34-W49 HydrophobicContact CG1-CD2 4.38Å; V34-W49 HydrophobicContact CG1-CG 4.12Å; P42-W49 HydrophobicContact CG-CD2 4.04Å; P42-W49 VanDerWaalsContact CG-CE2 3.47Å; P42-W49 HydrophobicContact CG-CG 4.35Å; P42-W49 HydrophobicContact CG-CZ2 3.78Å; M47-W49 PolarHBondContact O-N 2.98Å; W49-F51 VanDerWaalsContact CE3-C 3.42Å; W49-W52 HydrophobicContact CD2-CB 4.47Å; W49-W52 HydrophobicContact CE3-CB 3.75Å; W49-W52 HydrophobicContact CH2-CB 3.95Å; W49-W52 HydrophobicContact CZ3-CB 3.44Å; W49-W52 VanDerWaalsContact CZ3-CB 3.44Å; W49-V71 HydrophobicContact CH2-CG2 4.26Å; W49-V71 HydrophobicContact CZ3-CG2 4.35Å; W49-N73 HydrophobicContact CD2-CB 4.23Å; W49-N73 HydrophobicContact CE3-CB 3.81Å; W49-N73 HydrophobicContact CH2-CB 3.67Å; W49-N73 HydrophobicContact CZ2-CB 4.09Å; W49-N73 HydrophobicContact CZ3-CB 3.53Å; W49-N73 PolarHBondContact O-ND2 3.44Å
50R95.4Very high93.8Very high108 Ų10877.9 Ų77.941%0.40838%0.382SS..SBendtrans-108.6-39.1178.5-72-66.1-175.3-111.51.6112.6P31 W32 F72 N73P31-R50 HydrophobicContact CB-CB 4.48Å; P31-R50 HydrophobicContact CB-CG 4.05Å; W32-R50 PolarHBondContact O-N 2.9Å; R50-F72 HydrophobicContact CB-CE2 4.48Å; R50-F72 WeakPolarHBondContact O-CA 3.35Å; R50-F72 WeakPolarHBondContact O-CD2 3.23Å; R50-N73 PolarHBondContact O-N 2.95Å
51F97.9Very high94.1Very high31 Ų3174.4 Ų74.414%0.13638%0.381CS..EExtended strand (participates in β ladder)trans-126.8146.8175.2-63.4-89.7000110I11 W32 W33 V34 W49 V71 F72 L79 F82I11-F51 HydrophobicContact CD1-CD2 4.44Å; I11-F51 HydrophobicContact CD1-CE2 4.03Å; W32-F51 PolarHBondContact O-N 2.86Å; W33-F51 CarbonylContact C-O 3.58Å; W33-F51 VanDerWaalsContact CA-O 3.29Å; W33-F51 WeakPolarHBondContact CA-O 3.44Å; W33-F51 HydrophobicContact CB-CB 3.93Å; W33-F51 VanDerWaalsContact CD1-CB 3.48Å; W33-F51 HydrophobicContact CD2-CB 3.78Å; W33-F51 HydrophobicContact CD2-CG 4.35Å; W33-F51 HydrophobicContact CG-CB 3.45Å; W33-F51 VanDerWaalsContact CG-CB 3.45Å; W33-F51 HydrophobicContact CG-CG 4.39Å; V34-F51 PolarHBondContact N-O 2.86Å; W49-F51 VanDerWaalsContact CE3-C 3.42Å; F51-V71 CarbonylContact C-O 3.52Å; F51-V71 WeakPolarHBondContact CA-O 3.4Å; F51-F72 HydrophobicContact CD1-CB 4.15Å; F51-F72 AromaticContact CD1-CD2 3.94Å; F51-F72 HydrophobicContact CD1-CD2 3.94Å; F51-F72 HydrophobicContact CD2-CD2 4.42Å; F51-F72 HydrophobicContact CE1-CB 4Å; F51-F72 AromaticContact CE1-CD2 3.5Å; F51-F72 HydrophobicContact CE1-CD2 3.5Å; F51-F72 VanDerWaalsContact CE1-CD2 3.5Å; F51-F72 HydrophobicContact CE1-CE2 4.4Å; F51-F72 HydrophobicContact CE1-CG 4.16Å; F51-F72 HydrophobicContact CE2-CD2 4.01Å; F51-F72 HydrophobicContact CE2-CE2 4.25Å; F51-F72 HydrophobicContact CG-CD2 4.38Å; F51-F72 AromaticContact CZ-CD2 3.53Å; F51-F72 HydrophobicContact CZ-CD2 3.53Å; F51-F72 AromaticContact CZ-CE2 4Å; F51-F72 HydrophobicContact CZ-CE2 4Å; F51-L79 HydrophobicContact CE1-CD1 4Å; F51-L79 HydrophobicContact CZ-CD1 3.84Å; F51-F82 HydrophobicContact CE2-CD1 4.29Å; F51-F82 AromaticContact CE2-CE1 3.76Å; F51-F82 HydrophobicContact CE2-CE1 3.76Å; F51-F82 HydrophobicContact CE2-CZ 4.22Å; F51-F82 HydrophobicContact CZ-CD1 4.3Å; F51-F82 HydrophobicContact CZ-CE1 4.15Å
52W98Very high94.3Very high30 Ų3068.9 Ų68.911%0.11439%0.387CS..EExtended strand (participates in β ladder)trans-128116.1174169.132000109.2V34 H36 Q39 P42 W49 H54 N70 V71V34-W52 HydrophobicContact CG1-CB 4.06Å; V34-W52 HydrophobicContact CG1-CG 4.34Å; V34-W52 CarbonylContact O-C 3.49Å; V34-W52 WeakPolarHBondContact O-CA 3.33Å; H36-W52 PolarHBondContact O-NE1 2.46Å; Q39-W52 VanDerWaalsContact O-CH2 3.23Å; Q39-W52 WeakPolarHBondContact O-CH2 3.22Å; Q39-W52 WeakPolarHBondContact O-CZ2 3.18Å; P42-W52 HydrophobicContact CB-CB 4.44Å; P42-W52 HydrophobicContact CB-CD2 4.05Å; P42-W52 HydrophobicContact CB-CG 3.86Å; P42-W52 HydrophobicContact CG-CB 4.4Å; P42-W52 HydrophobicContact CG-CD2 4.05Å; P42-W52 HydrophobicContact CG-CE3 4.34Å; P42-W52 HydrophobicContact CG-CG 4.08Å; W49-W52 HydrophobicContact CD2-CB 4.47Å; W49-W52 HydrophobicContact CE3-CB 3.75Å; W49-W52 HydrophobicContact CH2-CB 3.95Å; W49-W52 HydrophobicContact CZ3-CB 3.44Å; W49-W52 VanDerWaalsContact CZ3-CB 3.44Å; W52-H54 HydrophobicContact CD2-CB 3.7Å; W52-H54 HydrophobicContact CE3-CB 4.16Å; W52-H54 HydrophobicContact CG-CB 4.25Å; W52-H54 HydrophobicContact CH2-CB 3.9Å; W52-H54 HydrophobicContact CZ2-CB 3.41Å; W52-H54 VanDerWaalsContact CZ2-CB 3.41Å; W52-H54 HydrophobicContact CZ3-CB 4.25Å; W52-H54 PolarHBondContact O-N 3.37Å; W52-N70 CarbonylContact O-C 3.55Å; W52-N70 WeakPolarHBondContact O-CA 2.96Å; W52-V71 HydrophobicContact CB-CG2 3.9Å; W52-V71 HydrophobicContact CD2-CG2 4.22Å; W52-V71 HydrophobicContact CE3-CG2 3.59Å; W52-V71 HydrophobicContact CG-CG2 4.39Å; W52-V71 HydrophobicContact CZ3-CG2 4.45Å; W52-V71 PolarHBondContact N-O 3.2Å; W52-V71 PolarHBondContact O-N 2.97Å
53Q98.6Very high94.4Very high5 Ų572.2 Ų72.22%0.02340%0.403CS..EExtended strand (participates in β ladder)trans-80.9108.9165.5-166177.581.600108.7Y13 V34 A35 H36 Y37 D68 F69 N70Y13-Q53 HydrophobicContact CE2-CB 4.41Å; Y13-Q53 PolarHBondContact OH-OE1 2.87Å; V34-Q53 PolarHBondContact O-N 2.78Å; A35-Q53 HydrophobicContact CB-CB 4.33Å; H36-Q53 PolarHBondContact N-O 2.87Å; Y37-Q53 WeakPolarHBondContact CD1-O 3.21Å; Y37-Q53 HydrophobicContact CE1-CB 4.22Å; Y37-Q53 HydrophobicContact CE1-CG 3.88Å; Y37-Q53 VanDerWaalsContact CZ-OE1 3.26Å; Y37-Q53 PolarHBondContact OH-OE1 2.85Å; Q53-D68 HydrophobicContact CG-CB 4.21Å; Q53-D68 VanDerWaalsContact NE2-CB 3.3Å; Q53-D68 PolarHBondContact NE2-OD2 2.79Å; Q53-F69 WeakPolarHBondContact CA-O 3.46Å; Q53-N70 WeakPolarHBondContact CA-OD1 3.46Å; Q53-N70 WeakPolarHBondContact CB-OD1 3.05Å; Q53-N70 VanDerWaalsContact CG-OD1 3.26Å; Q53-N70 WeakPolarHBondContact CG-OD1 3.27Å
54H97.5Very high94.6Very high52 Ų5277.2 Ų77.224%0.24143%0.43CS..EExtended strand (participates in β ladder)trans-105.6-9.1-170.570.483.8000113.5Y37 Y38 W52 F69Y37-H54 WeakPolarHBondContact CA-O 3.4Å; Y38-H54 PolarHBondContact N-O 3.47Å; W52-H54 HydrophobicContact CD2-CB 3.7Å; W52-H54 HydrophobicContact CE3-CB 4.16Å; W52-H54 HydrophobicContact CG-CB 4.25Å; W52-H54 HydrophobicContact CH2-CB 3.9Å; W52-H54 HydrophobicContact CZ2-CB 3.41Å; W52-H54 VanDerWaalsContact CZ2-CB 3.41Å; W52-H54 HydrophobicContact CZ3-CB 4.25Å; W52-H54 PolarHBondContact O-N 3.37Å; H54-F69 PolarHBondContact CD2-O 3.15Å; H54-F69 PolarHBondContact N-O 2.84Å; H54-F69 WeakPolarHBondContact NE2-CB 3.42Å
55S97.5Very high95Very high16 Ų1677 Ų7711%0.11244%0.437CS..EExtended strand (participates in β ladder)trans-158.1142.6177.5-176.30000110.1R57 D68 F69S55-R57 PolarHBondContact OG-N 3.19Å; S55-D68 CarbonylContact O-C 3.58Å; S55-D68 VanDerWaalsContact O-CA 3.28Å; S55-D68 WeakPolarHBondContact O-CA 3.39Å; S55-F69 PolarHBondContact O-N 2.93Å
56D97.4Very high95.7Very high56 Ų5676.3 Ų76.330%0.29944%0.439SS..EExtended strand (participates in β ladder)trans-103.99.1166.262.7-25.8000111.6Y37 Y38 D68Y37-D56 HydrophobicContact CD2-CB 4.24Å; Y37-D56 HydrophobicContact CE2-CB 3.88Å; Y38-D56 VanDerWaalsContact CZ-OD1 3.23Å; Y38-D56 PolarHBondContact OH-OD1 2.7Å; D56-D68 WeakPolarHBondContact CA-OD1 3.37Å
57R97.3Very high96.3Very high173 Ų17374.4 Ų74.465%0.65341%0.413SS*.EExtended strand (participates in β ladder)trans-123.623.1-175.7-64.5-177.8-166.5163.510.7113.6Y38 S55Y38-R57 WeakPolarHBondContact OH-CD 3.06Å; Y38-R57 VanDerWaalsContact OH-CG 3.27Å; Y38-R57 WeakPolarHBondContact OH-CG 3.26Å; Y38-R57 PolarHBondContact OH-NE 2.81Å; S55-R57 PolarHBondContact OG-N 3.19Å
58G96.4Very high96.9Very high6 Ų676 Ų766%0.06242%0.422CS..EExtended strand (participates in β ladder)trans-63.7158.5174.800000112.4P66 V67 F69G58-P66 WeakPolarHBondContact O-CA 3.11Å; G58-V67 WeakPolarHBondContact CA-O 3.29Å; G58-V67 PolarHBondContact N-O 3.25Å; G58-V67 PolarHBondContact O-N 3.01Å; G58-F69 VanDerWaalsContact CA-CE1 3.47Å
59Q97.7Very high97.3Very high170 Ų17075.5 Ų75.579%0.79441%0.406SS*.  trans-132.2125.3173.4-67.3-176.3-33.100108.4F69Q59-F69 WeakPolarHBondContact O-CZ 3.39Å
60V97.1Very high97.5Very high70 Ų7076.8 Ų76.842%0.42442%0.415SS..  trans-134.4135-179.3167.50000108.6G62 I63 V67 F69V60-G62 PolarHBondContact O-N 2.88Å; V60-I63 HydrophobicContact CB-CD1 4.49Å; V60-I63 PolarHBondContact O-N 3.38Å; V60-V67 HydrophobicContact CB-CG1 4.45Å; V60-V67 HydrophobicContact CG2-CG1 4.35Å; V60-F69 HydrophobicContact CG2-CE1 3.37Å; V60-F69 HydrophobicContact CG2-CZ 3.52Å
61D97.8Very high97.6Very high169 Ų16974.3 Ų74.390%0.90441%0.412SS*.THydrogen-bonded Turntrans-54.2127.7173.9-68.8-17.4000110.4
62G97.8Very high97.6Very high86 Ų8674.7 Ų74.789%0.88741%0.414SS*.THydrogen-bonded Turntrans97.9-7.1-175.900000115V60V60-G62 PolarHBondContact O-N 2.88Å
63I97.3Very high97.5Very high86 Ų8677 Ų7744%0.44143%0.429SS..  trans-115.8118.7174.2-56.1-179.5000110.2V60 G65 V67V60-I63 HydrophobicContact CB-CD1 4.49Å; V60-I63 PolarHBondContact O-N 3.38Å; I63-G65 PolarHBondContact O-N 3.07Å; I63-V67 HydrophobicContact CD1-CB 4.21Å; I63-V67 HydrophobicContact CD1-CG1 4.27Å; I63-V67 HydrophobicContact CD1-CG2 3.8Å; I63-V67 HydrophobicContact CG2-CB 4.2Å
64N97.3Very high97.3Very high176 Ų17678.6 Ų78.694%0.94145%0.446SS*.SBendtrans-8397.2175.1-69.9-35.5000110.2
65G97Very high97.3Very high37 Ų3779.4 Ų79.438%0.38146%0.455SS..SBendtrans123.2178.1175.500000113.6I63I63-G65 PolarHBondContact O-N 3.07Å
66P97.7Very high97.3Very high103 Ų10383.9 Ų83.967%0.66948%0.481SS*.  trans-58.4138.1173.5-2334.7000112.1G58G58-P66 WeakPolarHBondContact O-CA 3.11Å
67V98.2Very high97.3Very high34 Ų3487.6 Ų87.621%0.20650%0.497CS..EExtended strand (participates in β ladder)trans-133.5149.3176.466.20000112.1G58 V60 I63 F69G58-V67 WeakPolarHBondContact CA-O 3.29Å; G58-V67 PolarHBondContact N-O 3.25Å; G58-V67 PolarHBondContact O-N 3.01Å; V60-V67 HydrophobicContact CB-CG1 4.45Å; V60-V67 HydrophobicContact CG2-CG1 4.35Å; I63-V67 HydrophobicContact CD1-CB 4.21Å; I63-V67 HydrophobicContact CD1-CG1 4.27Å; I63-V67 HydrophobicContact CD1-CG2 3.8Å; I63-V67 HydrophobicContact CG2-CB 4.2Å; V67-F69 HydrophobicContact CG1-CD1 4.06Å; V67-F69 HydrophobicContact CG1-CE1 3.67Å; V67-F69 PolarHBondContact O-N 3.06Å
68D98.4Very high97.2Very high76 Ų7684.5 Ų84.541%0.40649%0.49SS..EExtended strand (participates in β ladder)trans-67.3125.4176.8-66.7-11.5000111.9Q53 S55 D56 N70Q53-D68 HydrophobicContact CG-CB 4.21Å; Q53-D68 VanDerWaalsContact NE2-CB 3.3Å; Q53-D68 PolarHBondContact NE2-OD2 2.79Å; S55-D68 CarbonylContact O-C 3.58Å; S55-D68 VanDerWaalsContact O-CA 3.28Å; S55-D68 WeakPolarHBondContact O-CA 3.39Å; D56-D68 WeakPolarHBondContact CA-OD1 3.37Å; D68-N70 PolarHBondContact O-ND2 2.9Å
69F98Very high97.2Very high67 Ų6787 Ų8729%0.29450%0.502SS..EExtended strand (participates in β ladder)trans-102.1135.3172.6-81.518000111.1Q53 H54 S55 G58 Q59 V60 V67Q53-F69 WeakPolarHBondContact CA-O 3.46Å; H54-F69 PolarHBondContact CD2-O 3.15Å; H54-F69 PolarHBondContact N-O 2.84Å; H54-F69 WeakPolarHBondContact NE2-CB 3.42Å; S55-F69 PolarHBondContact O-N 2.93Å; G58-F69 VanDerWaalsContact CA-CE1 3.47Å; Q59-F69 WeakPolarHBondContact O-CZ 3.39Å; V60-F69 HydrophobicContact CG2-CE1 3.37Å; V60-F69 HydrophobicContact CG2-CZ 3.52Å; V67-F69 HydrophobicContact CG1-CD1 4.06Å; V67-F69 HydrophobicContact CG1-CE1 3.67Å; V67-F69 PolarHBondContact O-N 3.06Å
70N98.2Very high97Very high61 Ų6183.5 Ų83.533%0.32649%0.485SS..EExtended strand (participates in β ladder)trans-131.8147.4-174.9-59.6-81.3000110.7W33 W52 Q53 D68W33-N70 VanDerWaalsContact CE2-OD1 3.26Å; W33-N70 HydrophobicContact CZ2-CB 4.29Å; W33-N70 VanDerWaalsContact CZ2-CG 3.44Å; W33-N70 WeakPolarHBondContact CZ2-OD1 3.43Å; W33-N70 PolarHBondContact NE1-OD1 3.31Å; W52-N70 CarbonylContact O-C 3.55Å; W52-N70 WeakPolarHBondContact O-CA 2.96Å; Q53-N70 WeakPolarHBondContact CA-OD1 3.46Å; Q53-N70 WeakPolarHBondContact CB-OD1 3.05Å; Q53-N70 VanDerWaalsContact CG-OD1 3.26Å; Q53-N70 WeakPolarHBondContact CG-OD1 3.27Å; D68-N70 PolarHBondContact O-ND2 2.9Å
71V97Very high96.8Very high57 Ų5783.1 Ų83.135%0.34549%0.489SS..EExtended strand (participates in β ladder)trans-121.5144.6167.9-64.90000109.9W49 F51 W52W49-V71 HydrophobicContact CH2-CG2 4.26Å; W49-V71 HydrophobicContact CZ3-CG2 4.35Å; F51-V71 CarbonylContact C-O 3.52Å; F51-V71 WeakPolarHBondContact CA-O 3.4Å; W52-V71 HydrophobicContact CB-CG2 3.9Å; W52-V71 HydrophobicContact CD2-CG2 4.22Å; W52-V71 HydrophobicContact CE3-CG2 3.59Å; W52-V71 HydrophobicContact CG-CG2 4.39Å; W52-V71 HydrophobicContact CZ3-CG2 4.45Å; W52-V71 PolarHBondContact N-O 3.2Å; W52-V71 PolarHBondContact O-N 2.97Å
72F97.3Very high96.5Very high39 Ų3977.1 Ų77.117%0.17146%0.455CS..EExtended strand (participates in β ladder)trans-92.1139.6169.8177.7-107.7000109.7R50 F51 G74 E78 L79 F82R50-F72 HydrophobicContact CB-CE2 4.48Å; R50-F72 WeakPolarHBondContact O-CA 3.35Å; R50-F72 WeakPolarHBondContact O-CD2 3.23Å; F51-F72 HydrophobicContact CD1-CB 4.15Å; F51-F72 AromaticContact CD1-CD2 3.94Å; F51-F72 HydrophobicContact CD1-CD2 3.94Å; F51-F72 HydrophobicContact CD2-CD2 4.42Å; F51-F72 HydrophobicContact CE1-CB 4Å; F51-F72 AromaticContact CE1-CD2 3.5Å; F51-F72 HydrophobicContact CE1-CD2 3.5Å; F51-F72 VanDerWaalsContact CE1-CD2 3.5Å; F51-F72 HydrophobicContact CE1-CE2 4.4Å; F51-F72 HydrophobicContact CE1-CG 4.16Å; F51-F72 HydrophobicContact CE2-CD2 4.01Å; F51-F72 HydrophobicContact CE2-CE2 4.25Å; F51-F72 HydrophobicContact CG-CD2 4.38Å; F51-F72 AromaticContact CZ-CD2 3.53Å; F51-F72 HydrophobicContact CZ-CD2 3.53Å; F51-F72 AromaticContact CZ-CE2 4Å; F51-F72 HydrophobicContact CZ-CE2 4Å; F72-G74 VanDerWaalsContact C-N 3.3Å; F72-G74 PolarHBondContact O-N 3.01Å; F72-G74 VanDerWaalsContact O-N 3.07Å; F72-E78 HydrophobicContact CE1-CB 3.94Å; F72-E78 HydrophobicContact CZ-CB 4.46Å; F72-L79 HydrophobicContact CD1-CB 3.82Å; F72-L79 HydrophobicContact CD1-CD1 4.43Å; F72-L79 HydrophobicContact CD2-CD1 3.95Å; F72-L79 HydrophobicContact CE1-CB 3.85Å; F72-L79 HydrophobicContact CE2-CD1 4.17Å; F72-L79 HydrophobicContact CG-CB 4.29Å; F72-L79 HydrophobicContact CG-CD1 4.07Å; F72-L79 HydrophobicContact CZ-CB 4.34Å; F72-F82 HydrophobicContact CZ-CB 4.47Å
73N95.9Very high96.1Very high79 Ų7975.7 Ų75.742%0.42243%0.429SS..SBendtrans-83.574.2176-165.810.8000110.6W49 R50W49-N73 HydrophobicContact CD2-CB 4.23Å; W49-N73 HydrophobicContact CE3-CB 3.81Å; W49-N73 HydrophobicContact CH2-CB 3.67Å; W49-N73 HydrophobicContact CZ2-CB 4.09Å; W49-N73 HydrophobicContact CZ3-CB 3.53Å; W49-N73 PolarHBondContact O-ND2 3.44Å; R50-N73 PolarHBondContact O-N 2.95Å
74G95.6Very high95.6Very high38 Ų3874.4 Ų74.439%0.39242%0.423SS..SBendtrans162.8-173.1-179.900000113.4F72 E78F72-G74 VanDerWaalsContact C-N 3.3Å; F72-G74 PolarHBondContact O-N 3.01Å; F72-G74 VanDerWaalsContact O-N 3.07Å; G74-E78 WeakPolarHBondContact CA-OE2 3.49Å
75T97.4Very high94.6Very high69 Ų6968.5 Ų68.542%0.42340%0.404SS..  trans-82.8173.1175.681.60000112.3E77 E78 L79T75-E77 VanDerWaalsContact C-N 3.29Å; T75-E77 WeakPolarHBondContact CB-OE2 3.36Å; T75-E77 PolarHBondContact OG1-N 3.29Å; T75-E77 PolarHBondContact OG1-OE2 3.07Å; T75-E78 PolarHBondContact N-OE2 3.25Å; T75-E78 PolarHBondContact O-N 3.45Å; T75-E78 PolarHBondContact OG1-N 3.23Å; T75-L79 PolarHBondContact O-N 2.99Å
76V96.5Very high92.9Very high109 Ų10970 Ų7066%0.66140%0.402SS*.Hα-helixtrans-64.5-37.1173.9175.10000111L79 Q80V76-L79 PolarHBondContact O-N 2.96Å; V76-Q80 WeakPolarHBondContact O-CB 3.46Å; V76-Q80 PolarHBondContact O-N 3.17Å
77E96.9Very high90.7Very high134 Ų13471.4 Ų71.463%0.62640%0.398SS*.Hα-helixtrans-65.2-41.1176.4-5970.2-151.300111.1T75 Q80 A81T75-E77 VanDerWaalsContact C-N 3.29Å; T75-E77 WeakPolarHBondContact CB-OE2 3.36Å; T75-E77 PolarHBondContact OG1-N 3.29Å; T75-E77 PolarHBondContact OG1-OE2 3.07Å; E77-Q80 PolarHBondContact O-N 2.89Å; E77-A81 WeakPolarHBondContact O-CB 3.31Å; E77-A81 PolarHBondContact O-N 2.76Å
78E95.7Very high87.8Confident108 Ų10877.7 Ų77.751%0.50543%0.425SS..Hα-helixtrans-67.1-37.4175.1-68.7177138.400111.9F72 G74 T75 A81 F82F72-E78 HydrophobicContact CE1-CB 3.94Å; F72-E78 HydrophobicContact CZ-CB 4.46Å; G74-E78 WeakPolarHBondContact CA-OE2 3.49Å; T75-E78 PolarHBondContact N-OE2 3.25Å; T75-E78 PolarHBondContact O-N 3.45Å; T75-E78 PolarHBondContact OG1-N 3.23Å; E78-A81 PolarHBondContact O-N 3.01Å; E78-F82 WeakPolarHBondContact O-CB 3.34Å; E78-F82 PolarHBondContact O-N 3.05Å
79L95.8Very high84.8Confident60 Ų6077.6 Ų77.631%0.31443%0.427SS..Hα-helixtrans-63.9-44.1173177.459.1000111.2F51 F72 T75 V76 F82 V83F51-L79 HydrophobicContact CE1-CD1 4Å; F51-L79 HydrophobicContact CZ-CD1 3.84Å; F72-L79 HydrophobicContact CD1-CB 3.82Å; F72-L79 HydrophobicContact CD1-CD1 4.43Å; F72-L79 HydrophobicContact CD2-CD1 3.95Å; F72-L79 HydrophobicContact CE1-CB 3.85Å; F72-L79 HydrophobicContact CE2-CD1 4.17Å; F72-L79 HydrophobicContact CG-CB 4.29Å; F72-L79 HydrophobicContact CG-CD1 4.07Å; F72-L79 HydrophobicContact CZ-CB 4.34Å; T75-L79 PolarHBondContact O-N 2.99Å; V76-L79 PolarHBondContact O-N 2.96Å; L79-F82 WeakPolarHBondContact O-CB 3.44Å; L79-F82 PolarHBondContact O-N 3.38Å; L79-V83 WeakPolarHBondContact O-CG2 3.34Å; L79-V83 PolarHBondContact O-N 3.44Å
80Q95.1Very high81.8Confident96 Ų9684 Ų8445%0.44948%0.475SS..Hα-helixtrans-62.7-44.5176.7-17456.556.200110.9V76 E77 F82 V83 D84V76-Q80 WeakPolarHBondContact O-CB 3.46Å; V76-Q80 PolarHBondContact O-N 3.17Å; E77-Q80 PolarHBondContact O-N 2.89Å; Q80-F82 VanDerWaalsContact C-N 3.31Å; Q80-F82 PolarHBondContact O-N 3.33Å; Q80-V83 WeakPolarHBondContact O-CB 3.41Å; Q80-V83 PolarHBondContact O-N 2.71Å; Q80-V83 VanDerWaalsContact O-N 3.14Å; Q80-D84 PolarHBondContact NE2-OD1 2.84Å; Q80-D84 PolarHBondContact NE2-OD2 3.28Å; Q80-D84 PolarHBondContact O-N 3.45Å
81A92.9Very high81Confident62 Ų6285.1 Ų85.151%0.51248%0.483SS..Hα-helixtrans-62.1-37.3174.900000112.4E77 E78 D84 G85E77-A81 WeakPolarHBondContact O-CB 3.31Å; E77-A81 PolarHBondContact O-N 2.76Å; E78-A81 PolarHBondContact O-N 3.01Å; A81-D84 PolarHBondContact O-N 3Å; A81-G85 PolarHBondContact O-N 3.07Å
82F91.2Very high80.2Confident42 Ų4286.6 Ų86.618%0.18449%0.49CS..Hα-helixtrans-62.3-42.3173.5-179.7-97.2000111.6I11 P31 F51 F72 E78 L79 Q80 I86I11-F82 HydrophobicContact CD1-CE1 3.84Å; I11-F82 HydrophobicContact CD1-CZ 3.88Å; I11-F82 HydrophobicContact CG1-CE1 4.49Å; I11-F82 HydrophobicContact CG1-CZ 4.06Å; P31-F82 HydrophobicContact CB-CE2 4.2Å; P31-F82 HydrophobicContact CB-CZ 4.17Å; P31-F82 HydrophobicContact CG-CE2 3.96Å; P31-F82 HydrophobicContact CG-CZ 4.15Å; F51-F82 HydrophobicContact CE2-CD1 4.29Å; F51-F82 AromaticContact CE2-CE1 3.76Å; F51-F82 HydrophobicContact CE2-CE1 3.76Å; F51-F82 HydrophobicContact CE2-CZ 4.22Å; F51-F82 HydrophobicContact CZ-CD1 4.3Å; F51-F82 HydrophobicContact CZ-CE1 4.15Å; F72-F82 HydrophobicContact CZ-CB 4.47Å; E78-F82 WeakPolarHBondContact O-CB 3.34Å; E78-F82 PolarHBondContact O-N 3.05Å; L79-F82 WeakPolarHBondContact O-CB 3.44Å; L79-F82 PolarHBondContact O-N 3.38Å; Q80-F82 VanDerWaalsContact C-N 3.31Å; Q80-F82 PolarHBondContact O-N 3.33Å; F82-I86 HydrophobicContact CD1-CD1 3.89Å; F82-I86 HydrophobicContact CE1-CD1 3.54Å; F82-I86 HydrophobicContact CZ-CD1 4.03Å; F82-I86 WeakPolarHBondContact O-CD1 3.29Å; F82-I86 VanDerWaalsContact O-CG1 3.29Å; F82-I86 WeakPolarHBondContact O-CG1 3.34Å; F82-I86 PolarHBondContact O-N 3.49Å
83V89.5Confident79.2Confident56 Ų5689.2 Ų89.234%0.33951%0.508SS..Hα-helixtrans-65.7-37.3175172.30000112L79 Q80 I86L79-V83 WeakPolarHBondContact O-CG2 3.34Å; L79-V83 PolarHBondContact O-N 3.44Å; Q80-V83 WeakPolarHBondContact O-CB 3.41Å; Q80-V83 PolarHBondContact O-N 2.71Å; Q80-V83 VanDerWaalsContact O-N 3.14Å; V83-I86 CarbonylContact O-C 3.54Å; V83-I86 WeakPolarHBondContact O-CA 3.13Å; V83-I86 VanDerWaalsContact O-CB 3.27Å; V83-I86 WeakPolarHBondContact O-CB 3.32Å; V83-I86 PolarHBondContact O-N 2.89Å; V83-I86 VanDerWaalsContact O-N 3.16Å
84D86.6Confident78.2Confident60 Ų6089.8 Ų89.832%0.32151%0.513SS..Hα-helixtrans-80.9-30.3-178.5-64.9-32.5000112.7Q80 A81 I86 K87 E88Q80-D84 PolarHBondContact NE2-OD1 2.84Å; Q80-D84 PolarHBondContact NE2-OD2 3.28Å; Q80-D84 PolarHBondContact O-N 3.45Å; A81-D84 PolarHBondContact O-N 3Å; D84-I86 PolarHBondContact O-N 3.46Å; D84-K87 WeakPolarHBondContact O-CA 3.3Å; D84-K87 WeakPolarHBondContact O-CB 3.47Å; D84-K87 PolarHBondContact O-N 3.34Å; D84-K87 IonicContact OD1-NZ 3.74Å; D84-K87 PolarHBondContact OD1-NZ 3.39Å; D84-E88 PolarHBondContact O-N 2.95Å
85G75.7Confident77.1Confident52 Ų5293.1 Ų93.154%0.53652%0.52SS..Hα-helixtrans-60.7-24.7163.400000112A81 K87A81-G85 PolarHBondContact O-N 3.07Å; G85-K87 VanDerWaalsContact C-N 3.26Å; G85-K87 PolarHBondContact O-N 2.79Å
86I62Low75.8Confident68 Ų6894.7 Ų94.735%0.34953%0.527SS..THydrogen-bonded Turntrans-78.7-1.5169.2-64.2162.6000112.1K8 F82 V83 D84K8-I86 HydrophobicContact CB-CG2 4.28Å; K8-I86 HydrophobicContact CD-CB 4.49Å; K8-I86 HydrophobicContact CD-CG2 4.18Å; K8-I86 WeakPolarHBondContact CD-O 3.31Å; K8-I86 VanDerWaalsContact CE-C 3.48Å; K8-I86 WeakPolarHBondContact CE-O 3.39Å; K8-I86 HydrophobicContact CG-CG2 3.91Å; K8-I86 PolarHBondContact NZ-O 3.14Å; F82-I86 HydrophobicContact CD1-CD1 3.89Å; F82-I86 HydrophobicContact CE1-CD1 3.54Å; F82-I86 HydrophobicContact CZ-CD1 4.03Å; F82-I86 WeakPolarHBondContact O-CD1 3.29Å; F82-I86 VanDerWaalsContact O-CG1 3.29Å; F82-I86 WeakPolarHBondContact O-CG1 3.34Å; F82-I86 PolarHBondContact O-N 3.49Å; V83-I86 CarbonylContact O-C 3.54Å; V83-I86 WeakPolarHBondContact O-CA 3.13Å; V83-I86 VanDerWaalsContact O-CB 3.27Å; V83-I86 WeakPolarHBondContact O-CB 3.32Å; V83-I86 PolarHBondContact O-N 2.89Å; V83-I86 VanDerWaalsContact O-N 3.16Å; D84-I86 PolarHBondContact O-N 3.46Å
87K50.9Low74.3Confident133 Ų13393.6 Ų93.658%0.57852%0.517SS*.THydrogen-bonded Turntrans-110-16.1177-68.1176.5-168151.50114.8K8 D84 G85 T89K8-K87 VanDerWaalsContact NZ-CA 3.35Å; K8-K87 PolarHBondContact NZ-O 3.02Å; D84-K87 WeakPolarHBondContact O-CA 3.3Å; D84-K87 WeakPolarHBondContact O-CB 3.47Å; D84-K87 PolarHBondContact O-N 3.34Å; D84-K87 IonicContact OD1-NZ 3.74Å; D84-K87 PolarHBondContact OD1-NZ 3.39Å; G85-K87 VanDerWaalsContact C-N 3.26Å; G85-K87 PolarHBondContact O-N 2.79Å; K87-T89 PolarHBondContact O-N 3.43Å
88E36.8Very low72.6Confident166 Ų16690.5 Ų90.578%0.77651%0.509SS*.  trans-72.285176.4-64.9-97149.800112.7K8 D84K8-E88 PolarHBondContact NZ-O 2.73Å; D84-E88 PolarHBondContact O-N 2.95Å
89T35.3Very low70.7Confident73 Ų7389.1 Ų89.145%0.44851%0.509SS..  trans-154.7124.5153.4-40.40000106.5K8 K87K8-T89 WeakPolarHBondContact CE-OG1 3.43Å; K8-T89 PolarHBondContact NZ-OG1 3.46Å; K8-T89 VanDerWaalsContact NZ-OG1 3.11Å; K87-T89 PolarHBondContact O-N 3.43Å
90P36Very low68.4Low201 Ų20191.7 Ų91.7100%1.30553%0.527SS*.  trans-56.70172.9-21.731.9000113.2

Retrieved 90 of 90 residues in 224.2 ms (Link to these results)

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