A0A096MGA8_POEFO Loading...

Kelch domain containing 1

AlphaFold DB , UniProt , Accession A0A096MGA8, Species POEFO (Poecilia formosa, Amazon molly), Gene n/a, Length 269 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
1M38Very low66.6Low179 Ų17974.9 Ų74.988%0.88241%0.409SS*.  0117.30-163.3-179.2-106.400107.6I3M1-I3 HydrophobicContact CE-CD1 4.47Å; M1-I3 HydrophobicContact CG-CD1 3.44Å; M1-I3 VanDerWaalsContact CG-CD1 3.44Å; M1-I3 HydrophobicContact CG-CG1 3.8Å; M1-I3 HydrophobicContact SD-CD1 3.32Å; M1-I3 WeakPolarHBondContact SD-CD1 3.3Å; M1-I3 HydrophobicContact SD-CG1 4.33Å
2F55.4Low68.8Low58 Ų5872.3 Ų72.325%0.25439%0.394SS..  trans-107.183.1-175.6-64-86.1000110.3G17 A76 A77 W127 W178F2-G17 WeakPolarHBondContact O-CA 3.19Å; F2-A76 HydrophobicContact CB-CB 4.21Å; F2-A77 HydrophobicContact CB-CB 4.33Å; F2-A77 HydrophobicContact CD1-CB 4.25Å; F2-A77 HydrophobicContact CG-CB 4.3Å; F2-W127 AromaticContact CD1-CD1 3.99Å; F2-W127 AromaticContact CD1-NE1 3.7Å; F2-W127 AromaticContact CE1-CD1 3.69Å; F2-W127 AromaticContact CE1-NE1 3.12Å; F2-W127 HydrophobicContact CZ-CZ2 4.43Å; F2-W127 AromaticContact CZ-NE1 3.49Å; F2-W178 AromaticContact CE1-CD2 3.92Å; F2-W178 HydrophobicContact CE1-CD2 3.92Å; F2-W178 AromaticContact CE1-CE2 3.35Å; F2-W178 HydrophobicContact CE1-CE3 4.44Å; F2-W178 HydrophobicContact CE1-CG 4.48Å; F2-W178 AromaticContact CE1-CH2 3.99Å; F2-W178 HydrophobicContact CE1-CH2 3.99Å; F2-W178 AromaticContact CE1-CZ2 3.4Å; F2-W178 HydrophobicContact CE1-CZ2 3.4Å; F2-W178 HydrophobicContact CE1-CZ3 4.47Å; F2-W178 AromaticContact CE1-NE1 3.61Å; F2-W178 HydrophobicContact CZ-CD2 4.45Å; F2-W178 AromaticContact CZ-CE2 3.94Å; F2-W178 AromaticContact CZ-CH2 3.68Å; F2-W178 HydrophobicContact CZ-CH2 3.68Å; F2-W178 AromaticContact CZ-CZ2 3.53Å; F2-W178 HydrophobicContact CZ-CZ2 3.53Å; F2-W178 HydrophobicContact CZ-CZ3 4.21Å
3I58.4Low70.8Confident67 Ų6767 Ų6734%0.34437%0.365SS..  trans-112.3140.1-175.4-64.5173.7000109.1M1 Y14M1-I3 HydrophobicContact CE-CD1 4.47Å; M1-I3 HydrophobicContact CG-CD1 3.44Å; M1-I3 VanDerWaalsContact CG-CD1 3.44Å; M1-I3 HydrophobicContact CG-CG1 3.8Å; M1-I3 HydrophobicContact SD-CD1 3.32Å; M1-I3 WeakPolarHBondContact SD-CD1 3.3Å; M1-I3 HydrophobicContact SD-CG1 4.33Å; I3-Y14 HydrophobicContact CG2-CD1 3.72Å; I3-Y14 HydrophobicContact CG2-CG 4.29Å
4S61.7Low72.6Confident9 Ų966.1 Ų66.16%0.06335%0.354CS..EExtended strand (participates in β ladder)trans-85.1134165.364.80000110.2Y14 F15 H78S4-Y14 WeakPolarHBondContact O-CA 3.46Å; S4-F15 PolarHBondContact O-N 3.3Å; S4-H78 VanDerWaalsContact CB-NE2 3.26Å; S4-H78 WeakPolarHBondContact CB-NE2 3.46Å; S4-H78 PolarHBondContact N-NE2 3.49Å; S4-H78 PolarHBondContact OG-CD2 2.88Å; S4-H78 VanDerWaalsContact OG-CD2 3.23Å; S4-H78 PolarHBondContact OG-NE2 2.8Å
5M73.4Confident74.2Confident110 Ų11061.8 Ų61.854%0.54233%0.331SS..EExtended strand (participates in β ladder)trans-106.2122.3173.1-174.5-178.968.800108.5L12 I13 Y14M5-L12 HydrophobicContact SD-CD1 4.22Å; M5-L12 HydrophobicContact SD-CD2 4.09Å; M5-I13 CarbonylContact C-O 3.58Å; M5-I13 WeakPolarHBondContact CA-O 3.48Å; M5-Y14 HydrophobicContact CB-CD1 4.34Å; M5-Y14 HydrophobicContact CB-CE1 4.14Å; M5-Y14 HydrophobicContact CG-CD1 4.38Å; M5-Y14 HydrophobicContact CG-CE1 3.92Å; M5-Y14 HydrophobicContact SD-CE1 4.11Å
6L74.1Confident75.5Confident1 Ų158.2 Ų58.21%0.00531%0.313CS..EExtended strand (participates in β ladder)trans-106.7145.8173.9-60.6165.7000107.9I13 A81L6-I13 HydrophobicContact CB-CB 4.2Å; L6-I13 PolarHBondContact N-O 3.03Å; L6-I13 PolarHBondContact O-N 3.08Å; L6-A81 WeakPolarHBondContact CD2-O 3.4Å
7C68.9Low76.6Confident76 Ų7654.8 Ų54.851%0.51429%0.294SS..EExtended strand (participates in β ladder)trans-124.9122-176.6-175.90000109.6T82C7-T82 PolarHBondContact N-OG1 3.22Å; C7-T82 WeakPolarHBondContact O-CG2 3.45Å
8C70.2Confident77.4Confident21 Ų2154.4 Ų54.414%0.14229%0.289CS..EExtended strand (participates in β ladder)trans-142.7129.5175.7-174.50000110.3S10 R11 I13 L107C8-S10 PolarHBondContact O-N 3.3Å; C8-S10 VanDerWaalsContact O-N 3.15Å; C8-R11 PolarHBondContact N-O 3.09Å; C8-R11 PolarHBondContact O-N 3.04Å; C8-I13 HydrophobicContact CB-CD1 3.96Å; C8-L107 HydrophobicContact CB-CB 4.39Å; C8-L107 HydrophobicContact CB-CD1 3.41Å; C8-L107 VanDerWaalsContact CB-CD1 3.41Å
9S63.6Low78Confident107 Ų10752.3 Ų52.375%0.74828%0.281SS*.THydrogen-bonded Turntrans44.354.3166.7-59.20000114.5R11S9-R11 VanDerWaalsContact C-N 3.32Å; S9-R11 PolarHBondContact O-N 2.99Å
10S80.8Confident78.4Confident82 Ų8255.1 Ų55.157%0.57329%0.292SS*.THydrogen-bonded Turntrans71.44.2-179.672.80000117.4C8 P57C8-S10 PolarHBondContact O-N 3.3Å; C8-S10 VanDerWaalsContact O-N 3.15Å; S10-P57 WeakPolarHBondContact O-CD 3.48Å; S10-P57 WeakPolarHBondContact O-CG 3.42Å
11R87.9Confident78.6Confident114 Ų11453.8 Ų53.843%0.4328%0.284SS..EExtended strand (participates in β ladder)trans-108.7147.9175.4-60.5-180-173.5170.43.5111.8C8 S9 I13 V54C8-R11 PolarHBondContact N-O 3.09Å; C8-R11 PolarHBondContact O-N 3.04Å; S9-R11 VanDerWaalsContact C-N 3.32Å; S9-R11 PolarHBondContact O-N 2.99Å; R11-I13 HydrophobicContact CB-CD1 4.37Å; R11-V54 HydrophobicContact CB-CG1 4Å; R11-V54 HydrophobicContact CG-CG1 4.35Å
12L93.6Very high80.8Confident44 Ų4448.4 Ų48.423%0.2326%0.261CS..EExtended strand (participates in β ladder)trans-99.4124.9170.3-53.7-179.8000108.5M5 Y14 V54 F55M5-L12 HydrophobicContact SD-CD1 4.22Å; M5-L12 HydrophobicContact SD-CD2 4.09Å; L12-Y14 HydrophobicContact CB-CD2 4.49Å; L12-Y14 HydrophobicContact CB-CE2 3.66Å; L12-Y14 WeakPolarHBondContact CD1-OH 3.43Å; L12-V54 CarbonylContact O-C 3.56Å; L12-V54 WeakPolarHBondContact O-CA 3.29Å; L12-F55 HydrophobicContact CB-CB 4.29Å; L12-F55 HydrophobicContact CD1-CD1 4.09Å; L12-F55 PolarHBondContact N-O 3.42Å; L12-F55 PolarHBondContact O-N 2.8Å
13I94.9Very high81.7Confident3 Ų349.5 Ų49.52%0.01527%0.269CS..EExtended strand (participates in β ladder)trans-113126.4-179.8-56.395.9000107.7M5 L6 C8 R11 V52 H53 V54 W110M5-I13 CarbonylContact C-O 3.58Å; M5-I13 WeakPolarHBondContact CA-O 3.48Å; L6-I13 HydrophobicContact CB-CB 4.2Å; L6-I13 PolarHBondContact N-O 3.03Å; L6-I13 PolarHBondContact O-N 3.08Å; C8-I13 HydrophobicContact CB-CD1 3.96Å; R11-I13 HydrophobicContact CB-CD1 4.37Å; I13-V52 HydrophobicContact CG2-CG1 3.8Å; I13-H53 CarbonylContact C-O 3.49Å; I13-H53 WeakPolarHBondContact CA-O 3.28Å; I13-V54 HydrophobicContact CG1-CG2 4.18Å; I13-V54 HydrophobicContact CG2-CG2 4.46Å; I13-W110 HydrophobicContact CG1-CH2 4.1Å; I13-W110 HydrophobicContact CG1-CZ3 4.48Å; I13-W110 HydrophobicContact CG2-CZ3 4.18Å
14Y95.8Very high82.5Confident55 Ų5549.7 Ų49.722%0.21628%0.28CS..EExtended strand (participates in β ladder)trans-112.8135.2-179-63.5-89.8000108.7I3 S4 M5 L12 V52 H53 F55 W62I3-Y14 HydrophobicContact CG2-CD1 3.72Å; I3-Y14 HydrophobicContact CG2-CG 4.29Å; S4-Y14 WeakPolarHBondContact O-CA 3.46Å; M5-Y14 HydrophobicContact CB-CD1 4.34Å; M5-Y14 HydrophobicContact CB-CE1 4.14Å; M5-Y14 HydrophobicContact CG-CD1 4.38Å; M5-Y14 HydrophobicContact CG-CE1 3.92Å; M5-Y14 HydrophobicContact SD-CE1 4.11Å; L12-Y14 HydrophobicContact CB-CD2 4.49Å; L12-Y14 HydrophobicContact CB-CE2 3.66Å; L12-Y14 WeakPolarHBondContact CD1-OH 3.43Å; Y14-V52 CarbonylContact O-C 3.51Å; Y14-V52 WeakPolarHBondContact O-CA 3.28Å; Y14-H53 PolarHBondContact N-O 2.92Å; Y14-H53 PolarHBondContact O-N 2.9Å; Y14-F55 HydrophobicContact CE2-CB 4.1Å; Y14-W62 AromaticContact CD2-CH2 3.68Å; Y14-W62 HydrophobicContact CD2-CH2 3.68Å; Y14-W62 AromaticContact CD2-CZ3 3.47Å; Y14-W62 HydrophobicContact CD2-CZ3 3.47Å; Y14-W62 VanDerWaalsContact CD2-CZ3 3.47Å; Y14-W62 AromaticContact CE2-CH2 3.38Å; Y14-W62 HydrophobicContact CE2-CH2 3.38Å; Y14-W62 AromaticContact CE2-CZ3 3.62Å; Y14-W62 HydrophobicContact CE2-CZ3 3.62Å; Y14-W62 HydrophobicContact CG-CH2 4.49Å; Y14-W62 HydrophobicContact CG-CZ3 4.36Å
15F96.3Very high83.1Confident1 Ų153.3 Ų53.30%0.00430%0.299CS..EExtended strand (participates in β ladder)trans-128.9134.4177.6170.5-98.6000111.8S4 N50 E51 V52 P72 R75 H78 V89 W112S4-F15 PolarHBondContact O-N 3.3Å; F15-N50 HydrophobicContact CE2-CB 3.79Å; F15-N50 VanDerWaalsContact CE2-O 3.28Å; F15-N50 WeakPolarHBondContact CE2-O 3.48Å; F15-N50 HydrophobicContact CZ-CB 3.87Å; F15-E51 WeakPolarHBondContact CA-O 3.46Å; F15-V52 HydrophobicContact CD2-CG2 3.9Å; F15-P72 HydrophobicContact CE1-CG 3.94Å; F15-P72 HydrophobicContact CE2-CG 3.89Å; F15-P72 HydrophobicContact CZ-CB 4.1Å; F15-P72 HydrophobicContact CZ-CG 3.34Å; F15-R75 HydrophobicContact CE1-CG 3.94Å; F15-R75 HydrophobicContact CZ-CG 4.35Å; F15-H78 AromaticContact CD1-CE1 3.86Å; F15-H78 AromaticContact CD1-NE2 3.49Å; F15-H78 WeakPolarHBondContact CD1-NE2 3.42Å; F15-H78 PolarHBondContact O-CE1 3.48Å; F15-H78 PolarHBondContact O-NE2 2.95Å; F15-H78 VanDerWaalsContact O-NE2 3.13Å; F15-V89 HydrophobicContact CD1-CB 4.48Å; F15-V89 HydrophobicContact CD1-CG1 4.04Å; F15-V89 HydrophobicContact CD1-CG2 3.72Å; F15-V89 HydrophobicContact CE1-CG1 3.85Å; F15-V89 HydrophobicContact CE1-CG2 4.23Å; F15-V89 HydrophobicContact CG-CG2 4.35Å; F15-W112 HydrophobicContact CD1-CH2 4.43Å; F15-W112 AromaticContact CD2-CH2 3.87Å; F15-W112 HydrophobicContact CD2-CH2 3.87Å; F15-W112 AromaticContact CD2-CZ2 3.48Å; F15-W112 HydrophobicContact CD2-CZ2 3.48Å; F15-W112 VanDerWaalsContact CD2-CZ2 3.48Å; F15-W112 HydrophobicContact CE2-CH2 4.03Å; F15-W112 AromaticContact CE2-CZ2 3.66Å; F15-W112 HydrophobicContact CE2-CZ2 3.66Å; F15-W112 HydrophobicContact CG-CH2 4.09Å; F15-W112 HydrophobicContact CG-CZ2 4.13Å; F15-W112 HydrophobicContact CZ-CH2 4.47Å; F15-W112 HydrophobicContact CZ-CZ2 4.49Å
16G95.2Very high82.9Confident4 Ų449.4 Ų49.44%0.04128%0.28CS..EExtended strand (participates in β ladder)trans65.5-151.7168.900000114.9N49 E51G16-N49 VanDerWaalsContact C-ND2 3.33Å; G16-N49 VanDerWaalsContact C-OD1 3.3Å; G16-N49 WeakPolarHBondContact CA-O 3.44Å; G16-N49 WeakPolarHBondContact CA-OD1 3.3Å; G16-N49 PolarHBondContact O-ND2 3.42Å; G16-N49 VanDerWaalsContact O-ND2 3.16Å; G16-N49 PolarHBondContact O-OD1 2.76Å; G16-E51 PolarHBondContact N-O 3.33Å
17G93.8Very high82.2Confident0 Ų054.4 Ų54.40%031%0.311CS..EExtended strand (participates in β ladder)trans115.1-178.7174.700000114.1F2 W48 N49 R75F2-G17 WeakPolarHBondContact O-CA 3.19Å; G17-W48 WeakPolarHBondContact O-CA 3.45Å; G17-N49 PolarHBondContact O-N 2.9Å; G17-N49 PolarHBondContact O-ND2 3.02Å; G17-R75 WeakPolarHBondContact CA-O 3.35Å; G17-R75 PolarHBondContact N-O 2.97Å
18Y92.2Very high81.7Confident49 Ų4954.9 Ų54.919%0.19232%0.315CS..EExtended strand (participates in β ladder)trans-119.9127.3178.5-174.7-93.5000109.2D36 W46 G47 W48Y18-D36 HydrophobicContact CE2-CB 4.06Å; Y18-D36 PolarHBondContact OH-OD2 3.45Å; Y18-W46 AromaticContact CD1-CE3 3.82Å; Y18-W46 HydrophobicContact CD1-CE3 3.82Å; Y18-W46 HydrophobicContact CD1-CZ3 4.2Å; Y18-W46 HydrophobicContact CE1-CB 4.34Å; Y18-W46 HydrophobicContact CE1-CD2 4.3Å; Y18-W46 AromaticContact CE1-CE3 3.44Å; Y18-W46 HydrophobicContact CE1-CE3 3.44Å; Y18-W46 VanDerWaalsContact CE1-CE3 3.44Å; Y18-W46 HydrophobicContact CE1-CZ3 4.1Å; Y18-G47 WeakPolarHBondContact CA-O 3.48Å; Y18-G47 WeakPolarHBondContact CD2-O 3.35Å; Y18-W48 AromaticContact CD2-CD1 3.91Å; Y18-W48 HydrophobicContact CD2-CD2 4.06Å; Y18-W48 AromaticContact CD2-CE2 3.74Å; Y18-W48 HydrophobicContact CD2-CG 4.17Å; Y18-W48 HydrophobicContact CD2-CZ2 4.2Å; Y18-W48 AromaticContact CD2-NE1 3.65Å; Y18-W48 HydrophobicContact CE2-CD2 4.38Å; Y18-W48 HydrophobicContact CE2-CH2 4.4Å; Y18-W48 HydrophobicContact CE2-CZ2 4.03Å
19G88.8Confident81.1Confident14 Ų1458.8 Ų58.814%0.14433%0.327CS..EExtended strand (participates in β ladder)trans-173.7-177.3-175.200000110.9W46 G47G19-W46 CarbonylContact O-C 3.59Å; G19-W46 WeakPolarHBondContact O-CA 3.41Å; G19-G47 PolarHBondContact N-O 3.38Å; G19-G47 VanDerWaalsContact N-O 3.1Å; G19-G47 PolarHBondContact O-N 2.9Å; G19-G47 VanDerWaalsContact O-O 3.14Å
20H85.6Confident81Confident108 Ų10857.8 Ų57.850%0.532%0.32SS..EExtended strand (participates in β ladder)trans-100155.7-17964-101.2000113.4L44 F45 W46H20-L44 HydrophobicContact CB-CD1 3.79Å; H20-L44 HydrophobicContact CB-CD2 3.88Å; H20-L44 HydrophobicContact CB-CG 3.64Å; H20-L44 WeakPolarHBondContact CD2-CD1 3.15Å; H20-F45 CarbonylContact C-O 3.53Å; H20-F45 VanDerWaalsContact CA-O 3.23Å; H20-F45 WeakPolarHBondContact CA-O 3.1Å; H20-W46 HydrophobicContact CB-CD2 4.01Å; H20-W46 HydrophobicContact CB-CG 4.16Å; H20-W46 HydrophobicContact CB-CZ2 4.43Å; H20-W46 AromaticContact ND1-CZ2 3.89Å
21K83.2Confident80.6Confident27 Ų2764.5 Ų64.512%0.11733%0.333CS..EExtended strand (participates in β ladder)trans-135.3150.9168.4-69.1-167.2171.9-162.70110.9I26 F33 F45 E51K21-I26 HydrophobicContact CB-CD1 4.26Å; K21-I26 HydrophobicContact CB-CG1 3.95Å; K21-F33 HydrophobicContact CB-CE2 4.5Å; K21-F33 HydrophobicContact CB-CZ 4.31Å; K21-F33 HydrophobicContact CD-CB 4.4Å; K21-F33 HydrophobicContact CD-CD1 4.49Å; K21-F33 HydrophobicContact CD-CD2 3.71Å; K21-F33 HydrophobicContact CD-CE2 4Å; K21-F33 HydrophobicContact CD-CG 3.96Å; K21-F33 HydrophobicContact CD-CZ 4.49Å; K21-F33 HydrophobicContact CG-CD2 4.18Å; K21-F33 HydrophobicContact CG-CE2 3.94Å; K21-F33 HydrophobicContact CG-CZ 4.25Å; K21-F45 PolarHBondContact N-O 3.22Å; K21-F45 PolarHBondContact O-N 3.45Å; K21-E51 IonicContact NZ-OE1 3.62Å; K21-E51 PolarHBondContact NZ-OE1 3.17Å; K21-E51 IonicContact NZ-OE2 2.89Å; K21-E51 PolarHBondContact NZ-OE2 3.42Å; K21-E51 VanDerWaalsContact NZ-OE2 3.15Å
22V82.4Confident80.4Confident66 Ų6661.7 Ų61.740%0.433%0.327SS..EExtended strand (participates in β ladder)trans-80.5150.7170.5-65.90000110.2A24 D25 I26 L44V22-A24 PolarHBondContact O-N 3.13Å; V22-A24 VanDerWaalsContact O-N 3.12Å; V22-D25 HydrophobicContact CG2-CB 4.23Å; V22-D25 WeakPolarHBondContact CG2-OD2 3.43Å; V22-D25 PolarHBondContact O-N 3.49Å; V22-I26 PolarHBondContact O-N 3.18Å; V22-L44 HydrophobicContact CG1-CD1 4.26Å
23L75.3Confident80.1Confident81 Ų8160 Ų6042%0.42432%0.317SS..Hα-helixtrans-51.7-38.2-176.9-174.560.6000114.1D25 I26 T27 D43 F45L23-D25 VanDerWaalsContact C-N 3.26Å; L23-D25 PolarHBondContact O-N 3.25Å; L23-I26 PolarHBondContact O-N 3.37Å; L23-T27 PolarHBondContact O-N 2.86Å; L23-D43 PolarHBondContact N-O 3.19Å; L23-F45 HydrophobicContact CB-CE2 4.06Å; L23-F45 HydrophobicContact CD1-CE2 3.78Å; L23-F45 HydrophobicContact CD1-CZ 4.15Å; L23-F45 HydrophobicContact CG-CE2 4.43Å
24A74.5Confident79.9Confident71 Ų7161.3 Ų61.359%0.58732%0.324SS*.Hα-helixtrans-58.9-35.817800000112.8V22 T27V22-A24 PolarHBondContact O-N 3.13Å; V22-A24 VanDerWaalsContact O-N 3.12Å; A24-T27 PolarHBondContact O-OG1 3.25Å; A24-T27 VanDerWaalsContact O-OG1 3.13Å
25D74.6Confident79.4Confident85 Ų8561.4 Ų61.446%0.45533%0.331SS..Hα-helixtrans-80.1-21.8-178.4-65.6-22.1000112.7V22 L23 S28V22-D25 HydrophobicContact CG2-CB 4.23Å; V22-D25 WeakPolarHBondContact CG2-OD2 3.43Å; V22-D25 PolarHBondContact O-N 3.49Å; L23-D25 VanDerWaalsContact C-N 3.26Å; L23-D25 PolarHBondContact O-N 3.25Å; D25-S28 PolarHBondContact O-OG 3.44Å
26I69.4Low78.8Confident28 Ų2862.4 Ų62.414%0.14434%0.337CS..Hα-helixtrans-79.1-41.1-178.8-60.4169.6000110.4K21 V22 L23 S28 R29 S30 F33 F45K21-I26 HydrophobicContact CB-CD1 4.26Å; K21-I26 HydrophobicContact CB-CG1 3.95Å; V22-I26 PolarHBondContact O-N 3.18Å; L23-I26 PolarHBondContact O-N 3.37Å; I26-S28 VanDerWaalsContact C-N 3.27Å; I26-S28 PolarHBondContact O-N 3.42Å; I26-R29 PolarHBondContact O-N 2.9Å; I26-S30 PolarHBondContact O-N 2.9Å; I26-F33 HydrophobicContact CD1-CD1 4.43Å; I26-F33 HydrophobicContact CD1-CE1 4.17Å; I26-F33 HydrophobicContact CG1-CD1 4.21Å; I26-F33 HydrophobicContact CG1-CE1 4.37Å; I26-F45 HydrophobicContact CD1-CB 3.57Å; I26-F45 HydrophobicContact CD1-CD2 3.47Å; I26-F45 VanDerWaalsContact CD1-CD2 3.47Å; I26-F45 HydrophobicContact CD1-CE2 4.37Å; I26-F45 HydrophobicContact CD1-CG 3.63Å
27T59.3Low77.8Confident107 Ų10769.5 Ų69.566%0.65637%0.369SS*.Hα-helixtrans-66.4-26.3-177.157.80000113.5L23 A24L23-T27 PolarHBondContact O-N 2.86Å; A24-T27 PolarHBondContact O-OG1 3.25Å; A24-T27 VanDerWaalsContact O-OG1 3.13Å
28S58.6Low76.5Confident86 Ų8675.1 Ų75.160%0.60140%0.403SS*.Hα-helixtrans-85-19.417965.10000114.3D25 I26D25-S28 PolarHBondContact O-OG 3.44Å; I26-S28 VanDerWaalsContact C-N 3.27Å; I26-S28 PolarHBondContact O-N 3.42Å
29R58.6Low75Confident102 Ų10274.7 Ų74.739%0.38541%0.408SS..  trans-140.331.3-168-70.4-177.9174-170.3-2.3114.8I26 R31 N32 E51 E64I26-R29 PolarHBondContact O-N 2.9Å; R29-R31 PolarHBondContact O-N 3.04Å; R29-N32 PolarHBondContact O-N 3.03Å; R29-E51 IonicContact NH1-OE1 3.98Å; R29-E51 PolarHBondContact NH1-OE1 3.45Å; R29-E64 IonicContact CZ-OE1 3.47Å; R29-E64 VanDerWaalsContact CZ-OE1 3.24Å; R29-E64 IonicContact CZ-OE2 3.5Å; R29-E64 IonicContact NH1-OE1 2.73Å; R29-E64 PolarHBondContact NH1-OE1 3.06Å; R29-E64 IonicContact NH1-OE2 2.73Å; R29-E64 PolarHBondContact NH1-OE2 2.86Å; R29-E64 VanDerWaalsContact NH2-CD 3.31Å; R29-E64 IonicContact NH2-OE1 3.36Å; R29-E64 PolarHBondContact NH2-OE1 3.33Å; R29-E64 IonicContact NH2-OE2 3.54Å; R29-E64 PolarHBondContact NH2-OE2 3.11Å
30S60.8Low73.7Confident87 Ų8781.7 Ų81.761%0.60843%0.43SS*.THydrogen-bonded Turntrans-51.7-19.9-16770.80000117.4I26I26-S30 PolarHBondContact O-N 2.9Å
31R71.4Confident72.5Confident222 Ų22281.1 Ų81.184%0.83843%0.433SS*.THydrogen-bonded Turntrans-79.3-21.4176.8-65.3-172.4-172.8176.72.8114.6R29R29-R31 PolarHBondContact O-N 3.04Å
32N83.5Confident72.1Confident56 Ų5686.9 Ų86.930%0.29947%0.466SS..SBendtrans-96.3-0.3-172.7-68.9-7.4000113.4R29 N49 N50 E51R29-N32 PolarHBondContact O-N 3.03Å; N32-N49 WeakPolarHBondContact O-CA 3.26Å; N32-N50 WeakPolarHBondContact CA-OD1 3.34Å; N32-N50 WeakPolarHBondContact CB-OD1 3.22Å; N32-N50 PolarHBondContact O-N 3.37Å; N32-N50 VanDerWaalsContact O-N 3.12Å; N32-N50 PolarHBondContact O-OD1 2.77Å; N32-N50 PolarHBondContact OD1-OD1 3.01Å; N32-E51 HydrophobicContact CB-CG 4.41Å
33F89Confident71.6Confident9 Ų989.2 Ų89.24%0.03948%0.476CS..EExtended strand (participates in β ladder)trans-137.9130.2-178.1-173.7-103.1000110.3K21 I26 P35 F45 G47 W48 N49K21-F33 HydrophobicContact CB-CE2 4.5Å; K21-F33 HydrophobicContact CB-CZ 4.31Å; K21-F33 HydrophobicContact CD-CB 4.4Å; K21-F33 HydrophobicContact CD-CD1 4.49Å; K21-F33 HydrophobicContact CD-CD2 3.71Å; K21-F33 HydrophobicContact CD-CE2 4Å; K21-F33 HydrophobicContact CD-CG 3.96Å; K21-F33 HydrophobicContact CD-CZ 4.49Å; K21-F33 HydrophobicContact CG-CD2 4.18Å; K21-F33 HydrophobicContact CG-CE2 3.94Å; K21-F33 HydrophobicContact CG-CZ 4.25Å; I26-F33 HydrophobicContact CD1-CD1 4.43Å; I26-F33 HydrophobicContact CD1-CE1 4.17Å; I26-F33 HydrophobicContact CG1-CD1 4.21Å; I26-F33 HydrophobicContact CG1-CE1 4.37Å; F33-P35 HydrophobicContact CE1-CB 4.13Å; F33-F45 HydrophobicContact CE1-CB 4.33Å; F33-F45 WeakPolarHBondContact CZ-O 3.46Å; F33-G47 VanDerWaalsContact CZ-CA 3.46Å; F33-W48 CarbonylContact C-O 3.46Å; F33-W48 VanDerWaalsContact CA-O 3.26Å; F33-W48 WeakPolarHBondContact CA-O 3.49Å; F33-W48 VanDerWaalsContact CD2-O 3.24Å; F33-W48 WeakPolarHBondContact CD2-O 3.48Å; F33-N49 HydrophobicContact CD2-CB 4.12Å
34I88.8Confident71.8Confident30 Ų3087.6 Ų87.615%0.15447%0.467CS..EExtended strand (participates in β ladder)trans-110.7111.6173.2-65.9168.8000106.8G47 W48 P74 M95I34-G47 CarbonylContact O-C 3.56Å; I34-G47 WeakPolarHBondContact O-CA 3.43Å; I34-W48 HydrophobicContact CB-CE3 4.23Å; I34-W48 HydrophobicContact CG2-CE3 3.95Å; I34-W48 HydrophobicContact CG2-CZ3 4.35Å; I34-W48 PolarHBondContact N-O 3.44Å; I34-W48 PolarHBondContact O-N 3.3Å; I34-P74 HydrophobicContact CB-CB 4.37Å; I34-P74 HydrophobicContact CD1-CB 3.8Å; I34-P74 HydrophobicContact CD1-CG 3.92Å; I34-P74 HydrophobicContact CG1-CB 3.92Å; I34-P74 HydrophobicContact CG1-CG 3.91Å; I34-M95 HydrophobicContact CD1-CE 3.98Å; I34-M95 HydrophobicContact CD1-CG 4.42Å; I34-M95 HydrophobicContact CG1-CE 4.31Å; I34-M95 HydrophobicContact CG2-CE 3.53Å; I34-M95 HydrophobicContact CG2-CG 3.87Å
35P85.7Confident72.3Confident57 Ų5786.9 Ų86.937%0.3745%0.451SS..EExtended strand (participates in β ladder)trans-67144.9176.628.5-33000110.7F33 W46F33-P35 HydrophobicContact CE1-CB 4.13Å; P35-W46 CarbonylContact C-O 3.54Å; P35-W46 WeakPolarHBondContact CA-O 3.44Å
36D84.4Confident72.9Confident21 Ų2187.3 Ų87.311%0.11245%0.446CS..EExtended strand (participates in β ladder)trans-92100.4167.7-175.1-12.4000107.9Y18 T38 S39 W46 W48Y18-D36 HydrophobicContact CE2-CB 4.06Å; Y18-D36 PolarHBondContact OH-OD2 3.45Å; D36-T38 PolarHBondContact O-N 2.85Å; D36-T38 PolarHBondContact OD1-N 3.38Å; D36-T38 PolarHBondContact OD1-OG1 2.6Å; D36-S39 PolarHBondContact O-N 3.27Å; D36-S39 VanDerWaalsContact O-N 3.08Å; D36-W46 PolarHBondContact N-O 3.09Å; D36-W48 HydrophobicContact CB-CH2 4.18Å; D36-W48 HydrophobicContact CB-CZ3 4.01Å
37E73.3Confident73.9Confident153 Ų15386 Ų8672%0.71544%0.439SS*.EExtended strand (participates in β ladder)trans-61.9-4.8-176.4-62.9-178.2-179.300113.7W40E37-W40 HydrophobicContact CB-CZ3 4.05Å; E37-W40 VanDerWaalsContact O-CE3 3.3Å; E37-W40 WeakPolarHBondContact O-CH2 3.39Å; E37-W40 WeakPolarHBondContact O-CZ3 3.19Å
38T67.1Low75.5Confident119 Ų11981.3 Ų81.373%0.7341%0.41SS*.EExtended strand (participates in β ladder)trans-96.7-5.4177.464.90000113.6D36D36-T38 PolarHBondContact O-N 2.85Å; D36-T38 PolarHBondContact OD1-N 3.38Å; D36-T38 PolarHBondContact OD1-OG1 2.6Å
39S61.7Low77.2Confident40 Ų4078.2 Ų78.228%0.2839%0.387SS..EExtended strand (participates in β ladder)trans-134.853-164.5-64.10000113.7D36 W46D36-S39 PolarHBondContact O-N 3.27Å; D36-S39 VanDerWaalsContact O-N 3.08Å; S39-W46 VanDerWaalsContact O-CD1 3.26Å
40W61Low78.9Confident161 Ų16174 Ų7461%0.6137%0.372SS*.EExtended strand (participates in β ladder)trans-99139.5169.455.869.7000112E37E37-W40 HydrophobicContact CB-CZ3 4.05Å; E37-W40 VanDerWaalsContact O-CE3 3.3Å; E37-W40 WeakPolarHBondContact O-CH2 3.39Å; E37-W40 WeakPolarHBondContact O-CZ3 3.19Å
41V61Low80.5Confident95 Ų9570.7 Ų70.758%0.57635%0.347SS*.EExtended strand (participates in β ladder)trans-133112.3165.5-176.40000105.7L44V41-L44 PolarHBondContact N-O 3.23Å; V41-L44 WeakPolarHBondContact O-CB 3.45Å; V41-L44 PolarHBondContact O-N 3.14Å
42D74.3Confident81.6Confident149 Ų14960.4 Ų60.480%0.79731%0.308SS*.THydrogen-bonded Turntrans55.9-133.5-175-51.5-44.7000113.3L44D42-L44 PolarHBondContact O-N 3.44Å
43D71.6Confident82.1Confident114 Ų11460.5 Ų60.561%0.6131%0.307SS*.THydrogen-bonded Turntrans-80.813.4177.4-71.4-36.6000113.7L23L23-D43 PolarHBondContact N-O 3.19Å
44L79.6Confident82.4Confident48 Ų4860.5 Ų60.525%0.25131%0.308SS..EExtended strand (participates in β ladder)trans-105.2115.9-176.5-161.470.5000111.2H20 V22 V41 D42H20-L44 HydrophobicContact CB-CD1 3.79Å; H20-L44 HydrophobicContact CB-CD2 3.88Å; H20-L44 HydrophobicContact CB-CG 3.64Å; H20-L44 WeakPolarHBondContact CD2-CD1 3.15Å; V22-L44 HydrophobicContact CG1-CD1 4.26Å; V41-L44 PolarHBondContact N-O 3.23Å; V41-L44 WeakPolarHBondContact O-CB 3.45Å; V41-L44 PolarHBondContact O-N 3.14Å; D42-L44 PolarHBondContact O-N 3.44Å
45F83.9Confident82.7Confident55 Ų5561.3 Ų61.324%0.24131%0.31CS..EExtended strand (participates in β ladder)trans-108.8119.9-179.5-60.9-96.4000110.1H20 K21 L23 I26 F33H20-F45 CarbonylContact C-O 3.53Å; H20-F45 VanDerWaalsContact CA-O 3.23Å; H20-F45 WeakPolarHBondContact CA-O 3.1Å; K21-F45 PolarHBondContact N-O 3.22Å; K21-F45 PolarHBondContact O-N 3.45Å; L23-F45 HydrophobicContact CB-CE2 4.06Å; L23-F45 HydrophobicContact CD1-CE2 3.78Å; L23-F45 HydrophobicContact CD1-CZ 4.15Å; L23-F45 HydrophobicContact CG-CE2 4.43Å; I26-F45 HydrophobicContact CD1-CB 3.57Å; I26-F45 HydrophobicContact CD1-CD2 3.47Å; I26-F45 VanDerWaalsContact CD1-CD2 3.47Å; I26-F45 HydrophobicContact CD1-CE2 4.37Å; I26-F45 HydrophobicContact CD1-CG 3.63Å; F33-F45 HydrophobicContact CE1-CB 4.33Å; F33-F45 WeakPolarHBondContact CZ-O 3.46Å
46W88Confident83.1Confident94 Ų9459.5 Ų59.536%0.35630%0.298SS..EExtended strand (participates in β ladder)trans-80152.7168.7-72.276.5000110.7Y18 G19 H20 P35 D36 S39Y18-W46 AromaticContact CD1-CE3 3.82Å; Y18-W46 HydrophobicContact CD1-CE3 3.82Å; Y18-W46 HydrophobicContact CD1-CZ3 4.2Å; Y18-W46 HydrophobicContact CE1-CB 4.34Å; Y18-W46 HydrophobicContact CE1-CD2 4.3Å; Y18-W46 AromaticContact CE1-CE3 3.44Å; Y18-W46 HydrophobicContact CE1-CE3 3.44Å; Y18-W46 VanDerWaalsContact CE1-CE3 3.44Å; Y18-W46 HydrophobicContact CE1-CZ3 4.1Å; G19-W46 CarbonylContact O-C 3.59Å; G19-W46 WeakPolarHBondContact O-CA 3.41Å; H20-W46 HydrophobicContact CB-CD2 4.01Å; H20-W46 HydrophobicContact CB-CG 4.16Å; H20-W46 HydrophobicContact CB-CZ2 4.43Å; H20-W46 AromaticContact ND1-CZ2 3.89Å; P35-W46 CarbonylContact C-O 3.54Å; P35-W46 WeakPolarHBondContact CA-O 3.44Å; D36-W46 PolarHBondContact N-O 3.09Å; S39-W46 VanDerWaalsContact O-CD1 3.26Å
47G90.6Very high83.5Confident0 Ų061.7 Ų61.70%031%0.313CS..EExtended strand (participates in β ladder)trans172-179.1-178.600000113.8Y18 G19 F33 I34Y18-G47 WeakPolarHBondContact CA-O 3.48Å; Y18-G47 WeakPolarHBondContact CD2-O 3.35Å; G19-G47 PolarHBondContact N-O 3.38Å; G19-G47 VanDerWaalsContact N-O 3.1Å; G19-G47 PolarHBondContact O-N 2.9Å; G19-G47 VanDerWaalsContact O-O 3.14Å; F33-G47 VanDerWaalsContact CZ-CA 3.46Å; I34-G47 CarbonylContact O-C 3.56Å; I34-G47 WeakPolarHBondContact O-CA 3.43Å
48W93Very high84.5Confident9 Ų960.2 Ų60.23%0.03431%0.314CS..EExtended strand (participates in β ladder)trans-93145.5177-58.7-87.7000110.6G17 Y18 F33 I34 D36 P74 A76G17-W48 WeakPolarHBondContact O-CA 3.45Å; Y18-W48 AromaticContact CD2-CD1 3.91Å; Y18-W48 HydrophobicContact CD2-CD2 4.06Å; Y18-W48 AromaticContact CD2-CE2 3.74Å; Y18-W48 HydrophobicContact CD2-CG 4.17Å; Y18-W48 HydrophobicContact CD2-CZ2 4.2Å; Y18-W48 AromaticContact CD2-NE1 3.65Å; Y18-W48 HydrophobicContact CE2-CD2 4.38Å; Y18-W48 HydrophobicContact CE2-CH2 4.4Å; Y18-W48 HydrophobicContact CE2-CZ2 4.03Å; F33-W48 CarbonylContact C-O 3.46Å; F33-W48 VanDerWaalsContact CA-O 3.26Å; F33-W48 WeakPolarHBondContact CA-O 3.49Å; F33-W48 VanDerWaalsContact CD2-O 3.24Å; F33-W48 WeakPolarHBondContact CD2-O 3.48Å; I34-W48 HydrophobicContact CB-CE3 4.23Å; I34-W48 HydrophobicContact CG2-CE3 3.95Å; I34-W48 HydrophobicContact CG2-CZ3 4.35Å; I34-W48 PolarHBondContact N-O 3.44Å; I34-W48 PolarHBondContact O-N 3.3Å; D36-W48 HydrophobicContact CB-CH2 4.18Å; D36-W48 HydrophobicContact CB-CZ3 4.01Å; W48-P74 HydrophobicContact CB-CB 3.96Å; W48-P74 WeakPolarHBondContact O-CB 3.34Å; W48-A76 VanDerWaalsContact CD1-CB 3.47Å
49N93.4Very high85.7Confident21 Ų2162 Ų6211%0.11231%0.311CS..EExtended strand (participates in β ladder)trans-124.2163.8171.378.483.1000111.7G16 G17 N32 F33 E51 P74 R75G16-N49 VanDerWaalsContact C-ND2 3.33Å; G16-N49 VanDerWaalsContact C-OD1 3.3Å; G16-N49 WeakPolarHBondContact CA-O 3.44Å; G16-N49 WeakPolarHBondContact CA-OD1 3.3Å; G16-N49 PolarHBondContact O-ND2 3.42Å; G16-N49 VanDerWaalsContact O-ND2 3.16Å; G16-N49 PolarHBondContact O-OD1 2.76Å; G17-N49 PolarHBondContact O-N 2.9Å; G17-N49 PolarHBondContact O-ND2 3.02Å; N32-N49 WeakPolarHBondContact O-CA 3.26Å; F33-N49 HydrophobicContact CD2-CB 4.12Å; N49-E51 HydrophobicContact CB-CG 4.26Å; N49-E51 PolarHBondContact OD1-N 3.49Å; N49-P74 WeakPolarHBondContact O-CA 3.21Å; N49-R75 PolarHBondContact O-N 3.33Å
50N95Very high87.3Confident15 Ų1562.5 Ų62.58%0.0832%0.324CS..EExtended strand (participates in β ladder)trans-123.130.9167.865.1-8.6000111.5F15 N32 P72 P74F15-N50 HydrophobicContact CE2-CB 3.79Å; F15-N50 VanDerWaalsContact CE2-O 3.28Å; F15-N50 WeakPolarHBondContact CE2-O 3.48Å; F15-N50 HydrophobicContact CZ-CB 3.87Å; N32-N50 WeakPolarHBondContact CA-OD1 3.34Å; N32-N50 WeakPolarHBondContact CB-OD1 3.22Å; N32-N50 PolarHBondContact O-N 3.37Å; N32-N50 VanDerWaalsContact O-N 3.12Å; N32-N50 PolarHBondContact O-OD1 2.77Å; N32-N50 PolarHBondContact OD1-OD1 3.01Å; N50-P72 WeakPolarHBondContact CB-O 3.38Å; N50-P72 PolarHBondContact ND2-O 3.13Å; N50-P74 HydrophobicContact CB-CB 4.43Å; N50-P74 HydrophobicContact CB-CG 4.13Å
51E93.4Very high88.9Confident17 Ų1757.2 Ų57.28%0.07931%0.311CS..EExtended strand (participates in β ladder)trans-75.7150.2-177.9-62.8-178.8148.400110.8F15 G16 K21 R29 N32 N49 H53F15-E51 WeakPolarHBondContact CA-O 3.46Å; G16-E51 PolarHBondContact N-O 3.33Å; K21-E51 IonicContact NZ-OE1 3.62Å; K21-E51 PolarHBondContact NZ-OE1 3.17Å; K21-E51 IonicContact NZ-OE2 2.89Å; K21-E51 PolarHBondContact NZ-OE2 3.42Å; K21-E51 VanDerWaalsContact NZ-OE2 3.15Å; R29-E51 IonicContact NH1-OE1 3.98Å; R29-E51 PolarHBondContact NH1-OE1 3.45Å; N32-E51 HydrophobicContact CB-CG 4.41Å; N49-E51 HydrophobicContact CB-CG 4.26Å; N49-E51 PolarHBondContact OD1-N 3.49Å; E51-H53 IonicContact OE2-NE2 2.8Å; E51-H53 PolarHBondContact OE2-NE2 3.41Å
52V94.8Very high90.6Very high5 Ų560 Ų603%0.0331%0.311CS..EExtended strand (participates in β ladder)trans-110.2121.4172.9177.70000107.7I13 Y14 F15 E64 P65 T67 L105 W110 W112I13-V52 HydrophobicContact CG2-CG1 3.8Å; Y14-V52 CarbonylContact O-C 3.51Å; Y14-V52 WeakPolarHBondContact O-CA 3.28Å; F15-V52 HydrophobicContact CD2-CG2 3.9Å; V52-E64 WeakPolarHBondContact O-CG 3.08Å; V52-P65 HydrophobicContact CB-CG 4.28Å; V52-P65 HydrophobicContact CG1-CG 3.72Å; V52-P65 WeakPolarHBondContact O-CD 3.35Å; V52-T67 HydrophobicContact CB-CG2 4.08Å; V52-T67 HydrophobicContact CG2-CG2 3.87Å; V52-L105 HydrophobicContact CG1-CD2 4.16Å; V52-L105 HydrophobicContact CG2-CD2 4.05Å; V52-W110 HydrophobicContact CG1-CE3 4.25Å; V52-W110 HydrophobicContact CG1-CZ3 3.9Å; V52-W112 HydrophobicContact CG2-CZ2 3.88Å
53H94.4Very high91.5Very high58 Ų5855.7 Ų55.727%0.26930%0.297SS..EExtended strand (participates in β ladder)trans-119.1139.4176.1-70.6-77.4000109.9I13 Y14 E51 W62I13-H53 CarbonylContact C-O 3.49Å; I13-H53 WeakPolarHBondContact CA-O 3.28Å; Y14-H53 PolarHBondContact N-O 2.92Å; Y14-H53 PolarHBondContact O-N 2.9Å; E51-H53 IonicContact OE2-NE2 2.8Å; E51-H53 PolarHBondContact OE2-NE2 3.41Å; H53-W62 HydrophobicContact CB-CE3 4.11Å; H53-W62 HydrophobicContact CB-CZ3 4.04Å
54V95.4Very high92.6Very high9 Ų954 Ų546%0.05529%0.285CS..EExtended strand (participates in β ladder)trans-120.7123.2-178.6-177.40000109R11 L12 I13 W62 A63 P65 W110R11-V54 HydrophobicContact CB-CG1 4Å; R11-V54 HydrophobicContact CG-CG1 4.35Å; L12-V54 CarbonylContact O-C 3.56Å; L12-V54 WeakPolarHBondContact O-CA 3.29Å; I13-V54 HydrophobicContact CG1-CG2 4.18Å; I13-V54 HydrophobicContact CG2-CG2 4.46Å; V54-W62 CarbonylContact O-C 3.55Å; V54-W62 WeakPolarHBondContact O-CA 3.11Å; V54-A63 PolarHBondContact N-O 3.18Å; V54-A63 PolarHBondContact O-N 2.93Å; V54-P65 HydrophobicContact CG2-CG 3.8Å; V54-W110 HydrophobicContact CG2-CH2 3.37Å; V54-W110 HydrophobicContact CG2-CZ2 3.99Å; V54-W110 HydrophobicContact CG2-CZ3 3.99Å
55F95.5Very high93.2Very high47 Ų4752.9 Ų52.921%0.20628%0.28CS..EExtended strand (participates in β ladder)trans-103.6124.3171.3-176.9-111000110L12 Y14 P57 W62L12-F55 HydrophobicContact CB-CB 4.29Å; L12-F55 HydrophobicContact CD1-CD1 4.09Å; L12-F55 PolarHBondContact N-O 3.42Å; L12-F55 PolarHBondContact O-N 2.8Å; Y14-F55 HydrophobicContact CE2-CB 4.1Å; F55-P57 HydrophobicContact CD1-CB 4.29Å; F55-P57 HydrophobicContact CE1-CB 3.92Å; F55-P57 WeakPolarHBondContact O-CD 3.36Å; F55-W62 HydrophobicContact CB-CD2 4.08Å; F55-W62 HydrophobicContact CB-CE3 3.87Å; F55-W62 HydrophobicContact CB-CH2 3.83Å; F55-W62 HydrophobicContact CB-CZ2 4.01Å; F55-W62 HydrophobicContact CB-CZ3 3.76Å; F55-W62 AromaticContact CD2-CD1 3.89Å; F55-W62 AromaticContact CD2-CD2 3.79Å; F55-W62 HydrophobicContact CD2-CD2 3.79Å; F55-W62 AromaticContact CD2-CE2 3.44Å; F55-W62 VanDerWaalsContact CD2-CE2 3.44Å; F55-W62 HydrophobicContact CD2-CE3 4.45Å; F55-W62 HydrophobicContact CD2-CG 4.07Å; F55-W62 AromaticContact CD2-CZ2 3.85Å; F55-W62 HydrophobicContact CD2-CZ2 3.85Å; F55-W62 AromaticContact CD2-NE1 3.5Å; F55-W62 AromaticContact CE2-NE1 3.81Å; F55-W62 HydrophobicContact CG-CD2 4.38Å; F55-W62 HydrophobicContact CG-CH2 4.36Å; F55-W62 HydrophobicContact CG-CZ2 4.05Å
56D93.7Very high93.7Very high20 Ų2057.6 Ų57.611%0.10730%0.303CS..EExtended strand (participates in β ladder)trans-94.4105.2170-175.1-28.5000108.4V58 K59 G60 S61D56-V58 PolarHBondContact O-N 3.13Å; D56-V58 WeakPolarHBondContact OD1-CA 3.47Å; D56-V58 WeakPolarHBondContact OD1-CB 3.46Å; D56-V58 PolarHBondContact OD1-N 3.35Å; D56-K59 HydrophobicContact CB-CB 4.2Å; D56-K59 PolarHBondContact O-N 3.37Å; D56-K59 PolarHBondContact OD1-N 2.93Å; D56-K59 VanDerWaalsContact OD1-N 3.07Å; D56-K59 WeakPolarHBondContact OD2-CD 3.35Å; D56-G60 WeakPolarHBondContact O-CA 3.02Å; D56-G60 PolarHBondContact O-N 3.17Å; D56-S61 PolarHBondContact N-O 3.11Å; D56-S61 PolarHBondContact O-N 2.8Å
57P93.1Very high94Very high67 Ų6755.5 Ų55.544%0.43530%0.301SS..THydrogen-bonded Turntrans-70.6-19.8-178.629.8-35.4000113.1S10 F55S10-P57 WeakPolarHBondContact O-CD 3.48Å; S10-P57 WeakPolarHBondContact O-CG 3.42Å; F55-P57 HydrophobicContact CD1-CB 4.29Å; F55-P57 HydrophobicContact CE1-CB 3.92Å; F55-P57 WeakPolarHBondContact O-CD 3.36Å
58V93.3Very high94.3Very high122 Ų12260 Ų6074%0.73932%0.322SS*.THydrogen-bonded Turntrans-75.2-40176.8-178.70000109.8D56D56-V58 PolarHBondContact O-N 3.13Å; D56-V58 WeakPolarHBondContact OD1-CA 3.47Å; D56-V58 WeakPolarHBondContact OD1-CB 3.46Å; D56-V58 PolarHBondContact OD1-N 3.35Å
59K92.9Very high94.4Very high155 Ų15562.2 Ų62.267%0.67435%0.348SS*.THydrogen-bonded Turntrans-90.3-17.3178.7-63.1-179.1-173.1173.40113.9D56 S61D56-K59 HydrophobicContact CB-CB 4.2Å; D56-K59 PolarHBondContact O-N 3.37Å; D56-K59 PolarHBondContact OD1-N 2.93Å; D56-K59 VanDerWaalsContact OD1-N 3.07Å; D56-K59 WeakPolarHBondContact OD2-CD 3.35Å; K59-S61 VanDerWaalsContact C-N 3.28Å; K59-S61 WeakPolarHBondContact CB-OG 3.34Å; K59-S61 PolarHBondContact O-N 3.36Å
60G95.2Very high94.5Very high52 Ų5269.9 Ų69.954%0.53638%0.375SS..THydrogen-bonded Turntrans64.831.2-172.800000113.1D56D56-G60 WeakPolarHBondContact O-CA 3.02Å; D56-G60 PolarHBondContact O-N 3.17Å
61S95.5Very high94.5Very high50 Ų5071.7 Ų71.735%0.3539%0.387SS..EExtended strand (participates in β ladder)trans-123.4145.4-170.963.90000112.6D56 K59D56-S61 PolarHBondContact N-O 3.11Å; D56-S61 PolarHBondContact O-N 2.8Å; K59-S61 VanDerWaalsContact C-N 3.28Å; K59-S61 WeakPolarHBondContact CB-OG 3.34Å; K59-S61 PolarHBondContact O-N 3.36Å
62W95.6Very high94.7Very high153 Ų15370.9 Ų70.958%0.5838%0.384SS*.EExtended strand (participates in β ladder)trans-96.4145.3172.1-68.992.2000111.2Y14 H53 V54 F55Y14-W62 AromaticContact CD2-CH2 3.68Å; Y14-W62 HydrophobicContact CD2-CH2 3.68Å; Y14-W62 AromaticContact CD2-CZ3 3.47Å; Y14-W62 HydrophobicContact CD2-CZ3 3.47Å; Y14-W62 VanDerWaalsContact CD2-CZ3 3.47Å; Y14-W62 AromaticContact CE2-CH2 3.38Å; Y14-W62 HydrophobicContact CE2-CH2 3.38Å; Y14-W62 AromaticContact CE2-CZ3 3.62Å; Y14-W62 HydrophobicContact CE2-CZ3 3.62Å; Y14-W62 HydrophobicContact CG-CH2 4.49Å; Y14-W62 HydrophobicContact CG-CZ3 4.36Å; H53-W62 HydrophobicContact CB-CE3 4.11Å; H53-W62 HydrophobicContact CB-CZ3 4.04Å; V54-W62 CarbonylContact O-C 3.55Å; V54-W62 WeakPolarHBondContact O-CA 3.11Å; F55-W62 HydrophobicContact CB-CD2 4.08Å; F55-W62 HydrophobicContact CB-CE3 3.87Å; F55-W62 HydrophobicContact CB-CH2 3.83Å; F55-W62 HydrophobicContact CB-CZ2 4.01Å; F55-W62 HydrophobicContact CB-CZ3 3.76Å; F55-W62 AromaticContact CD2-CD1 3.89Å; F55-W62 AromaticContact CD2-CD2 3.79Å; F55-W62 HydrophobicContact CD2-CD2 3.79Å; F55-W62 AromaticContact CD2-CE2 3.44Å; F55-W62 VanDerWaalsContact CD2-CE2 3.44Å; F55-W62 HydrophobicContact CD2-CE3 4.45Å; F55-W62 HydrophobicContact CD2-CG 4.07Å; F55-W62 AromaticContact CD2-CZ2 3.85Å; F55-W62 HydrophobicContact CD2-CZ2 3.85Å; F55-W62 AromaticContact CD2-NE1 3.5Å; F55-W62 AromaticContact CE2-NE1 3.81Å; F55-W62 HydrophobicContact CG-CD2 4.38Å; F55-W62 HydrophobicContact CG-CH2 4.36Å; F55-W62 HydrophobicContact CG-CZ2 4.05Å
63A94.1Very high94.7Very high59 Ų5972.7 Ų72.749%0.48840%0.399SS..EExtended strand (participates in β ladder)trans-141.6148.6171.700000110.1V54V54-A63 PolarHBondContact N-O 3.18Å; V54-A63 PolarHBondContact O-N 2.93Å
64E93.6Very high94.8Very high79 Ų7970.3 Ų70.337%0.36939%0.389SS..  trans-110.4103.8172.2-169.7-177.8163.600108.6R29 V52R29-E64 IonicContact CZ-OE1 3.47Å; R29-E64 VanDerWaalsContact CZ-OE1 3.24Å; R29-E64 IonicContact CZ-OE2 3.5Å; R29-E64 IonicContact NH1-OE1 2.73Å; R29-E64 PolarHBondContact NH1-OE1 3.06Å; R29-E64 IonicContact NH1-OE2 2.73Å; R29-E64 PolarHBondContact NH1-OE2 2.86Å; R29-E64 VanDerWaalsContact NH2-CD 3.31Å; R29-E64 IonicContact NH2-OE1 3.36Å; R29-E64 PolarHBondContact NH2-OE1 3.33Å; R29-E64 IonicContact NH2-OE2 3.54Å; R29-E64 PolarHBondContact NH2-OE2 3.11Å; V52-E64 WeakPolarHBondContact O-CG 3.08Å
65P93.6Very high94.8Very high23 Ų2370 Ų7015%0.14939%0.387CS..PPolyproline II helixtrans-68.8142.1178.128.6-35000110.7V52 V54 T67 W110V52-P65 HydrophobicContact CB-CG 4.28Å; V52-P65 HydrophobicContact CG1-CG 3.72Å; V52-P65 WeakPolarHBondContact O-CD 3.35Å; V54-P65 HydrophobicContact CG2-CG 3.8Å; P65-T67 PolarHBondContact O-N 2.89Å; P65-W110 HydrophobicContact CB-CD2 3.48Å; P65-W110 VanDerWaalsContact CB-CD2 3.48Å; P65-W110 HydrophobicContact CB-CE3 3.9Å; P65-W110 HydrophobicContact CB-CG 3.77Å; P65-W110 HydrophobicContact CB-CH2 4.48Å; P65-W110 HydrophobicContact CB-CZ2 4.1Å; P65-W110 HydrophobicContact CB-CZ3 4.38Å; P65-W110 HydrophobicContact CG-CD2 3.75Å; P65-W110 HydrophobicContact CG-CE3 3.6Å; P65-W110 HydrophobicContact CG-CG 4.44Å; P65-W110 HydrophobicContact CG-CH2 4.03Å; P65-W110 HydrophobicContact CG-CZ2 4.15Å; P65-W110 HydrophobicContact CG-CZ3 3.75Å
66Q93.8Very high94.9Very high154 Ų15468 Ų6872%0.7238%0.379SS*.PPolyproline II helixtrans-69.8116.8167.6-174.7174.81.700109W110Q66-W110 WeakPolarHBondContact O-CB 3.24Å
67T95.1Very high95Very high50 Ų5067.5 Ų67.531%0.30738%0.378SS..PPolyproline II helixtrans-96.1151.8178.263.50000112.2V52 P65 W110V52-T67 HydrophobicContact CB-CG2 4.08Å; V52-T67 HydrophobicContact CG2-CG2 3.87Å; P65-T67 PolarHBondContact O-N 2.89Å; T67-W110 CarbonylContact C-O 3.52Å; T67-W110 WeakPolarHBondContact CA-O 3.06Å; T67-W110 WeakPolarHBondContact CB-O 3.15Å; T67-W110 HydrophobicContact CG2-CB 4.42Å
68H95.8Very high95.2Very high95 Ų9564.9 Ų64.944%0.4436%0.36SS..EExtended strand (participates in β ladder)trans-123.9175.7178.6-56.4-68.6000111.7W110 W112H68-W110 PolarHBondContact N-O 3.21Å; H68-W112 PolarHBondContact O-N 2.99Å
69G96Very high95.4Very high56 Ų5659.4 Ų59.458%0.57733%0.327SS*.EExtended strand (participates in β ladder)trans82.5-145.717600000113.5P71G69-P71 WeakPolarHBondContact O-CD 3.26Å
70R94.7Very high95.5Very high181 Ų18153 Ų5368%0.68330%0.304SS*.  trans-111.890.4-176.5-66.4-175.7-177-171.20.4110W112R70-W112 PolarHBondContact N-O 3.41Å; R70-W112 WeakPolarHBondContact O-CB 3.38Å
71P95.3Very high95.5Very high53 Ų5351 Ų5134%0.34428%0.283SS..PPolyproline II helixtrans-69.8151179.829.4-34.8000111G69 W112G69-P71 WeakPolarHBondContact O-CD 3.26Å; P71-W112 HydrophobicContact CB-CB 4.44Å; P71-W112 HydrophobicContact CB-CD2 4.44Å; P71-W112 HydrophobicContact CB-CG 3.96Å
72P96.6Very high95.5Very high1 Ų150.2 Ų50.21%0.00628%0.276CS..PPolyproline II helixtrans-55149164.418.2-29.2000112.1F15 N50 H103 W112F15-P72 HydrophobicContact CE1-CG 3.94Å; F15-P72 HydrophobicContact CE2-CG 3.89Å; F15-P72 HydrophobicContact CZ-CB 4.1Å; F15-P72 HydrophobicContact CZ-CG 3.34Å; N50-P72 WeakPolarHBondContact CB-O 3.38Å; N50-P72 PolarHBondContact ND2-O 3.13Å; P72-H103 HydrophobicContact CG-CB 4.21Å; P72-W112 VanDerWaalsContact CD-CE3 3.48Å; P72-W112 HydrophobicContact CG-CE3 4.19Å; P72-W112 HydrophobicContact CG-CH2 4Å; P72-W112 HydrophobicContact CG-CZ2 4.37Å; P72-W112 HydrophobicContact CG-CZ3 3.9Å
73A95.9Very high95.4Very high43 Ų4343.6 Ų43.636%0.35525%0.252SS..PPolyproline II helixtrans-58.2152.4170.100000111.9R75 V94A73-R75 WeakPolarHBondContact O-CG 3.37Å; A73-R75 PolarHBondContact O-N 3.1Å; A73-R75 PolarHBondContact O-NE 3.16Å; A73-V94 HydrophobicContact CB-CG1 4.16Å; A73-V94 HydrophobicContact CB-CG2 4.45Å
74P95.6Very high95.3Very high8 Ų844 Ų445%0.05226%0.263CS..SBendtrans-50.3125.7173.7-29.237.2000112.5I34 W48 N49 N50I34-P74 HydrophobicContact CB-CB 4.37Å; I34-P74 HydrophobicContact CD1-CB 3.8Å; I34-P74 HydrophobicContact CD1-CG 3.92Å; I34-P74 HydrophobicContact CG1-CB 3.92Å; I34-P74 HydrophobicContact CG1-CG 3.91Å; W48-P74 HydrophobicContact CB-CB 3.96Å; W48-P74 WeakPolarHBondContact O-CB 3.34Å; N49-P74 WeakPolarHBondContact O-CA 3.21Å; N50-P74 HydrophobicContact CB-CB 4.43Å; N50-P74 HydrophobicContact CB-CG 4.13Å
75R96.7Very high95.2Very high2 Ų247.1 Ų47.11%0.00827%0.271CS..  trans-153.5156.9-167.865-177.766.7-1631.5113.3F15 G17 N49 A73 H78 G91 R93 V94 D101F15-R75 HydrophobicContact CE1-CG 3.94Å; F15-R75 HydrophobicContact CZ-CG 4.35Å; G17-R75 WeakPolarHBondContact CA-O 3.35Å; G17-R75 PolarHBondContact N-O 2.97Å; N49-R75 PolarHBondContact O-N 3.33Å; A73-R75 WeakPolarHBondContact O-CG 3.37Å; A73-R75 PolarHBondContact O-N 3.1Å; A73-R75 PolarHBondContact O-NE 3.16Å; R75-H78 HydrophobicContact CG-CB 4.33Å; R75-G91 WeakPolarHBondContact CD-O 3.47Å; R75-G91 PolarHBondContact NH1-O 3.15Å; R75-R93 VanDerWaalsContact CA-O 3.25Å; R75-R93 WeakPolarHBondContact CA-O 3.09Å; R75-R93 WeakPolarHBondContact CB-O 3.47Å; R75-V94 HydrophobicContact CB-CG2 3.75Å; R75-D101 IonicContact CZ-OD1 3.2Å; R75-D101 IonicContact CZ-OD2 2.99Å; R75-D101 IonicContact NH1-OD1 2.72Å; R75-D101 PolarHBondContact NH1-OD1 3.37Å; R75-D101 IonicContact NH1-OD2 3.43Å; R75-D101 PolarHBondContact NH1-OD2 2.64Å; R75-D101 IonicContact NH2-OD1 2.77Å; R75-D101 IonicContact NH2-OD2 3.19Å; R75-D101 PolarHBondContact NH2-OD2 3.35Å
76A96.5Very high95.3Very high4 Ų451.2 Ų51.23%0.03328%0.283CS..BIsolated β-bridgetrans-134.2167172.900000110.8F2 W48 H78 G92 R93F2-A76 HydrophobicContact CB-CB 4.21Å; W48-A76 VanDerWaalsContact CD1-CB 3.47Å; A76-H78 PolarHBondContact O-N 3.26Å; A76-G92 WeakPolarHBondContact O-CA 3.37Å; A76-R93 PolarHBondContact N-O 3.35Å; A76-R93 PolarHBondContact O-N 2.64Å
77A96.3Very high95.4Very high10 Ų1043.9 Ų43.98%0.08325%0.249CC..SBendtrans53.826.8179.400000113.4F2 S126 W127F2-A77 HydrophobicContact CB-CB 4.33Å; F2-A77 HydrophobicContact CD1-CB 4.25Å; F2-A77 HydrophobicContact CG-CB 4.3Å; A77-S126 CarbonylContact O-C 3.52Å; A77-S126 WeakPolarHBondContact O-CA 3.23Å; A77-W127 HydrophobicContact CB-CG 4.05Å; A77-W127 PolarHBondContact O-N 3.46Å
78H97.6Very high95.5Very high13 Ų1342.1 Ų42.16%0.0624%0.237CC..  trans-77.8161.516658.8-88.6000108.7S4 F15 R75 A76 V89 G91S4-H78 VanDerWaalsContact CB-NE2 3.26Å; S4-H78 WeakPolarHBondContact CB-NE2 3.46Å; S4-H78 PolarHBondContact N-NE2 3.49Å; S4-H78 PolarHBondContact OG-CD2 2.88Å; S4-H78 VanDerWaalsContact OG-CD2 3.23Å; S4-H78 PolarHBondContact OG-NE2 2.8Å; F15-H78 AromaticContact CD1-CE1 3.86Å; F15-H78 AromaticContact CD1-NE2 3.49Å; F15-H78 WeakPolarHBondContact CD1-NE2 3.42Å; F15-H78 PolarHBondContact O-CE1 3.48Å; F15-H78 PolarHBondContact O-NE2 2.95Å; F15-H78 VanDerWaalsContact O-NE2 3.13Å; R75-H78 HydrophobicContact CG-CB 4.33Å; A76-H78 PolarHBondContact O-N 3.26Å; H78-V89 HydrophobicContact CB-CG1 4.11Å; H78-G91 VanDerWaalsContact CB-O 3.3Å; H78-G91 WeakPolarHBondContact CB-O 3.41Å
79A97.4Very high95.6Very high7 Ų737.6 Ų37.66%0.05822%0.216CC..EExtended strand (participates in β ladder)trans-111.4151.7171.200000109.8V89 C90 H128 V130A79-V89 WeakPolarHBondContact O-CA 3.44Å; A79-C90 PolarHBondContact N-O 3.37Å; A79-C90 PolarHBondContact O-N 3.37Å; A79-H128 WeakPolarHBondContact CB-NE2 3.4Å; A79-V130 HydrophobicContact CB-CB 3.87Å; A79-V130 HydrophobicContact CB-CG2 3.61Å
80G94.8Very high95.7Very high19 Ų1935.2 Ų35.220%0.19619%0.19CC..EExtended strand (participates in β ladder)trans-144.7154.4174.600000112.3Y88G80-Y88 CarbonylContact C-O 3.55Å; G80-Y88 WeakPolarHBondContact CA-O 3.34Å
81A95.6Very high95.8Very high10 Ų1026.6 Ų26.68%0.08316%0.158CC..EExtended strand (participates in β ladder)trans-141.8155.3175.200000109.6L6 Y88 V130 M138L6-A81 WeakPolarHBondContact CD2-O 3.4Å; A81-Y88 PolarHBondContact N-O 2.91Å; A81-Y88 VanDerWaalsContact N-O 3.12Å; A81-Y88 PolarHBondContact O-N 3.36Å; A81-V130 HydrophobicContact CB-CG1 3.89Å; A81-M138 HydrophobicContact CB-CG 4.45Å; A81-M138 HydrophobicContact CB-SD 3.84Å
82T95.4Very high95.9Very high34 Ų3424 Ų2421%0.20914%0.141CC..EExtended strand (participates in β ladder)trans-106.2130.5176.3-49.60000109.4C7 R86 L107C7-T82 PolarHBondContact N-OG1 3.22Å; C7-T82 WeakPolarHBondContact O-CG2 3.45Å; T82-R86 WeakPolarHBondContact CA-O 3.45Å; T82-R86 WeakPolarHBondContact CG2-O 3.31Å; T82-L107 HydrophobicContact CG2-CD1 4.07Å
83L93.5Very high95.9Very high14 Ų1427.2 Ų27.27%0.07315%0.153CC..EExtended strand (participates in β ladder)trans-126.8120.8169.7-70.5174.4000108.8R85 R86 Y88 A132 S134 M138 V159L83-R85 PolarHBondContact O-N 3.41Å; L83-R85 VanDerWaalsContact O-N 3.1Å; L83-R86 PolarHBondContact N-O 2.78Å; L83-R86 PolarHBondContact O-N 3.48Å; L83-Y88 HydrophobicContact CB-CD2 4.39Å; L83-Y88 HydrophobicContact CB-CE2 3.83Å; L83-Y88 HydrophobicContact CD1-CE2 4.39Å; L83-Y88 HydrophobicContact CG-CE2 4.45Å; L83-A132 HydrophobicContact CD2-CB 3.49Å; L83-A132 VanDerWaalsContact CD2-CB 3.49Å; L83-A132 HydrophobicContact CG-CB 4.23Å; L83-S134 WeakPolarHBondContact CD2-O 3.45Å; L83-M138 HydrophobicContact CD1-CG 3.47Å; L83-M138 VanDerWaalsContact CD1-CG 3.47Å; L83-M138 HydrophobicContact CD1-SD 4.11Å; L83-M138 HydrophobicContact CG-CG 4.12Å; L83-V159 HydrophobicContact CD1-CG1 3.72Å; L83-V159 HydrophobicContact CD1-CG2 4.42Å
84G90.9Very high95.8Very high69 Ų6926 Ų2671%0.71114%0.141SC*.THydrogen-bonded Turntrans54.4-115.8-174.100000112
85R91.8Very high95.5Very high143 Ų14330.3 Ų30.354%0.5416%0.162SC..THydrogen-bonded Turntrans-102.311.4-178.1-59.9-172.1-67.6-179.72.7113.9L83 L107 E108L83-R85 PolarHBondContact O-N 3.41Å; L83-R85 VanDerWaalsContact O-N 3.1Å; R85-L107 WeakPolarHBondContact O-CB 3.5Å; R85-L107 WeakPolarHBondContact O-CG 3.46Å; R85-L107 PolarHBondContact O-N 2.97Å; R85-E108 WeakPolarHBondContact CD-OE1 3.29Å; R85-E108 IonicContact CZ-OE1 3.51Å; R85-E108 IonicContact CZ-OE2 3.55Å; R85-E108 IonicContact NE-OE1 2.72Å; R85-E108 IonicContact NH1-OE1 2.72Å; R85-E108 PolarHBondContact NH1-OE1 3.29Å; R85-E108 IonicContact NH1-OE2 3.47Å; R85-E108 PolarHBondContact NH1-OE2 2.88Å
86R95.5Very high95.1Very high109 Ų10937.2 Ų37.241%0.41119%0.194SC..EExtended strand (participates in β ladder)trans-120.5132.6-176.9-69.6-176.7175.2-174.5-0.5110.9T82 L83 Y88 L105 D106T82-R86 WeakPolarHBondContact CA-O 3.45Å; T82-R86 WeakPolarHBondContact CG2-O 3.31Å; L83-R86 PolarHBondContact N-O 2.78Å; L83-R86 PolarHBondContact O-N 3.48Å; R86-Y88 HydrophobicContact CB-CD2 4.38Å; R86-Y88 HydrophobicContact CB-CE2 3.6Å; R86-L105 WeakPolarHBondContact CA-O 3.29Å; R86-D106 IonicContact NE-OD2 3.33Å
87G96.8Very high95Very high0 Ų040 Ų400%021%0.211CC..EExtended strand (participates in β ladder)trans-91133.1166.200000109.9S104 L105G87-S104 CarbonylContact O-C 3.59Å; G87-S104 VanDerWaalsContact O-CA 3.23Å; G87-S104 WeakPolarHBondContact O-CA 3.47Å; G87-L105 PolarHBondContact N-O 3.07Å; G87-L105 PolarHBondContact O-N 2.94Å
88Y97.4Very high95Very high14 Ų1440.5 Ų40.56%0.05521%0.211CC..EExtended strand (participates in β ladder)trans-110.5141.5178.6-65.2-100.2000109.5G80 A81 L83 R86 H103 I115 M138 V159G80-Y88 CarbonylContact C-O 3.55Å; G80-Y88 WeakPolarHBondContact CA-O 3.34Å; A81-Y88 PolarHBondContact N-O 2.91Å; A81-Y88 VanDerWaalsContact N-O 3.12Å; A81-Y88 PolarHBondContact O-N 3.36Å; L83-Y88 HydrophobicContact CB-CD2 4.39Å; L83-Y88 HydrophobicContact CB-CE2 3.83Å; L83-Y88 HydrophobicContact CD1-CE2 4.39Å; L83-Y88 HydrophobicContact CG-CE2 4.45Å; R86-Y88 HydrophobicContact CB-CD2 4.38Å; R86-Y88 HydrophobicContact CB-CE2 3.6Å; Y88-H103 CarbonylContact C-O 3.52Å; Y88-H103 VanDerWaalsContact CA-O 3.31Å; Y88-H103 WeakPolarHBondContact CA-O 3.41Å; Y88-I115 HydrophobicContact CD1-CD1 3.8Å; Y88-I115 HydrophobicContact CE1-CD1 3.56Å; Y88-M138 HydrophobicContact CD1-CE 3.77Å; Y88-M138 HydrophobicContact CD1-SD 4.42Å; Y88-M138 HydrophobicContact CD2-CE 4.42Å; Y88-M138 HydrophobicContact CD2-SD 4.03Å; Y88-M138 HydrophobicContact CE1-CE 4.49Å; Y88-M138 HydrophobicContact CG-CE 3.72Å; Y88-M138 HydrophobicContact CG-SD 3.79Å; Y88-V159 HydrophobicContact CD1-CG1 4.33Å; Y88-V159 HydrophobicContact CE1-CB 4.16Å; Y88-V159 HydrophobicContact CE1-CG1 3.63Å; Y88-V159 HydrophobicContact CE2-CG1 4.42Å
89V98Very high95Very high0 Ų041.2 Ų41.20%022%0.216CC..EExtended strand (participates in β ladder)trans-129.1123.8177.2175.40000108.7F15 H78 A79 L102 H103 W112F15-V89 HydrophobicContact CD1-CB 4.48Å; F15-V89 HydrophobicContact CD1-CG1 4.04Å; F15-V89 HydrophobicContact CD1-CG2 3.72Å; F15-V89 HydrophobicContact CE1-CG1 3.85Å; F15-V89 HydrophobicContact CE1-CG2 4.23Å; F15-V89 HydrophobicContact CG-CG2 4.35Å; H78-V89 HydrophobicContact CB-CG1 4.11Å; A79-V89 WeakPolarHBondContact O-CA 3.44Å; V89-L102 WeakPolarHBondContact O-CA 3.44Å; V89-H103 PolarHBondContact N-O 3.36Å; V89-H103 PolarHBondContact O-N 3.02Å; V89-W112 HydrophobicContact CG2-CH2 3.94Å; V89-W112 HydrophobicContact CG2-CZ3 4.23Å
90C97.7Very high95Very high5 Ų544.6 Ų44.63%0.03423%0.233CC..EExtended strand (participates in β ladder)trans-118.5132.5-179.1-169.90000111.1A79 D101 L102 H128 V130A79-C90 PolarHBondContact N-O 3.37Å; A79-C90 PolarHBondContact O-N 3.37Å; C90-D101 WeakPolarHBondContact CA-O 3.34Å; C90-L102 HydrophobicContact CB-CD1 3.89Å; C90-H128 PolarHBondContact O-CE1 2.92Å; C90-H128 PolarHBondContact O-NE2 3.38Å; C90-V130 HydrophobicContact CB-CG2 4.11Å
91G97.6Very high95.1Very high0 Ų045.5 Ų45.50%023%0.233CC..EExtended strand (participates in β ladder)trans53.6-139.8171.100000114.3R75 H78 T99 D101R75-G91 WeakPolarHBondContact CD-O 3.47Å; R75-G91 PolarHBondContact NH1-O 3.15Å; H78-G91 VanDerWaalsContact CB-O 3.3Å; H78-G91 WeakPolarHBondContact CB-O 3.41Å; G91-T99 WeakPolarHBondContact CA-O 3.33Å; G91-T99 WeakPolarHBondContact CA-OG1 3.35Å; G91-T99 PolarHBondContact O-OG1 3.24Å; G91-D101 PolarHBondContact N-O 2.91Å
92G97.4Very high95.2Very high0 Ų045.1 Ų45.10%023%0.23CC..EExtended strand (participates in β ladder)trans102.1172.9-175.100000113.1A76 R98 T99 R125A76-G92 WeakPolarHBondContact O-CA 3.37Å; G92-R98 WeakPolarHBondContact O-CA 3.44Å; G92-T99 PolarHBondContact O-N 2.73Å; G92-T99 PolarHBondContact O-OG1 3.26Å; G92-T99 VanDerWaalsContact O-OG1 3.04Å; G92-R125 WeakPolarHBondContact CA-O 3.37Å; G92-R125 PolarHBondContact N-O 3.44Å
93R95.6Very high95.3Very high67 Ų6743.9 Ų43.925%0.25322%0.222SC..EExtended strand (participates in β ladder)trans-86.2126.8175.9-173.7171.7-174.6-125.6-5109.8R75 A76 M95 E96 T97R75-R93 VanDerWaalsContact CA-O 3.25Å; R75-R93 WeakPolarHBondContact CA-O 3.09Å; R75-R93 WeakPolarHBondContact CB-O 3.47Å; A76-R93 PolarHBondContact N-O 3.35Å; A76-R93 PolarHBondContact O-N 2.64Å; R93-M95 VanDerWaalsContact CG-O 3.22Å; R93-M95 WeakPolarHBondContact CG-O 3.49Å; R93-M95 VanDerWaalsContact CZ-O 3.24Å; R93-M95 PolarHBondContact NE-O 3.48Å; R93-M95 PolarHBondContact NH2-O 3.27Å; R93-E96 IonicContact CZ-OE2 3.36Å; R93-E96 IonicContact NH2-OE1 3.83Å; R93-E96 PolarHBondContact NH2-OE1 2.89Å; R93-E96 IonicContact NH2-OE2 2.68Å; R93-E96 PolarHBondContact NH2-OE2 2.82Å; R93-T97 WeakPolarHBondContact CA-O 3.31Å
94V93.4Very high95.5Very high17 Ų1743.3 Ų43.310%0.10322%0.219CC..EExtended strand (participates in β ladder)trans-124.3111.5172.2178.60000105.9A73 R75 E96 T97 T99A73-V94 HydrophobicContact CB-CG1 4.16Å; A73-V94 HydrophobicContact CB-CG2 4.45Å; R75-V94 HydrophobicContact CB-CG2 3.75Å; V94-E96 PolarHBondContact O-N 3.42Å; V94-T97 HydrophobicContact CB-CG2 4.42Å; V94-T97 PolarHBondContact N-O 3.1Å; V94-T97 VanDerWaalsContact O-CG2 3.27Å; V94-T97 WeakPolarHBondContact O-CG2 3.39Å; V94-T97 PolarHBondContact O-N 3.24Å; V94-T99 HydrophobicContact CB-CG2 4.27Å; V94-T99 HydrophobicContact CG2-CG2 3.9Å
95M89.8Confident95.9Very high99 Ų9940 Ų4049%0.48819%0.185SC..THydrogen-bonded Turntrans49.6-127.4-171.6-58.5170.7164.100110.7I34 R93 T97I34-M95 HydrophobicContact CD1-CE 3.98Å; I34-M95 HydrophobicContact CD1-CG 4.42Å; I34-M95 HydrophobicContact CG1-CE 4.31Å; I34-M95 HydrophobicContact CG2-CE 3.53Å; I34-M95 HydrophobicContact CG2-CG 3.87Å; R93-M95 VanDerWaalsContact CG-O 3.22Å; R93-M95 WeakPolarHBondContact CG-O 3.49Å; R93-M95 VanDerWaalsContact CZ-O 3.24Å; R93-M95 PolarHBondContact NE-O 3.48Å; R93-M95 PolarHBondContact NH2-O 3.27Å; M95-T97 VanDerWaalsContact C-N 3.34Å; M95-T97 PolarHBondContact O-N 2.87Å
96E87.9Confident96.1Very high147 Ų14734.5 Ų34.569%0.68717%0.166SC*.THydrogen-bonded Turntrans-84.80.8-179.3-61.7-48.2128.400115.1R93 V94R93-E96 IonicContact CZ-OE2 3.36Å; R93-E96 IonicContact NH2-OE1 3.83Å; R93-E96 PolarHBondContact NH2-OE1 2.89Å; R93-E96 IonicContact NH2-OE2 2.68Å; R93-E96 PolarHBondContact NH2-OE2 2.82Å; V94-E96 PolarHBondContact O-N 3.42Å
97T94.6Very high96.1Very high64 Ų6430 Ų3039%0.39315%0.151SC..EExtended strand (participates in β ladder)trans-112.6161.3-178.6-167.10000113.1R93 V94 M95 T99R93-T97 WeakPolarHBondContact CA-O 3.31Å; V94-T97 HydrophobicContact CB-CG2 4.42Å; V94-T97 PolarHBondContact N-O 3.1Å; V94-T97 VanDerWaalsContact O-CG2 3.27Å; V94-T97 WeakPolarHBondContact O-CG2 3.39Å; V94-T97 PolarHBondContact O-N 3.24Å; M95-T97 VanDerWaalsContact C-N 3.34Å; M95-T97 PolarHBondContact O-N 2.87Å; T97-T99 HydrophobicContact CG2-CG2 4.33Å
98R96.4Very high95.8Very high20 Ų2035.9 Ų35.98%0.07518%0.178CC..EExtended strand (participates in β ladder)trans-117.3126.4171.1-61.3-174.9-177.879.49.9109G92 G124 S126 L144 S145 V146 C148G92-R98 WeakPolarHBondContact O-CA 3.44Å; R98-G124 WeakPolarHBondContact O-CA 3.24Å; R98-S126 VanDerWaalsContact CD-OG 3.31Å; R98-S126 WeakPolarHBondContact CD-OG 3.25Å; R98-S126 PolarHBondContact NE-OG 2.94Å; R98-L144 WeakPolarHBondContact CD-O 3.28Å; R98-L144 VanDerWaalsContact CZ-CD2 3.49Å; R98-S145 WeakPolarHBondContact CD-O 3.41Å; R98-S145 PolarHBondContact NH1-O 2.78Å; R98-V146 HydrophobicContact CB-CB 4.39Å; R98-C148 PolarHBondContact NH1-SG 3.15Å
99T97.3Very high95.8Very high27 Ų2738 Ų3817%0.16619%0.194CC..EExtended strand (participates in β ladder)trans-98.8159-169.254.50000111.7G91 G92 V94 T97 D101 G124 R125G91-T99 WeakPolarHBondContact CA-O 3.33Å; G91-T99 WeakPolarHBondContact CA-OG1 3.35Å; G91-T99 PolarHBondContact O-OG1 3.24Å; G92-T99 PolarHBondContact O-N 2.73Å; G92-T99 PolarHBondContact O-OG1 3.26Å; G92-T99 VanDerWaalsContact O-OG1 3.04Å; V94-T99 HydrophobicContact CB-CG2 4.27Å; V94-T99 HydrophobicContact CG2-CG2 3.9Å; T97-T99 HydrophobicContact CG2-CG2 4.33Å; T99-D101 VanDerWaalsContact CB-OD1 3.32Å; T99-D101 WeakPolarHBondContact CB-OD1 3.38Å; T99-D101 PolarHBondContact OG1-OD1 3.01Å; T99-D101 VanDerWaalsContact OG1-OD1 3.13Å; T99-G124 CarbonylContact O-C 3.58Å; T99-G124 WeakPolarHBondContact O-CA 3.38Å; T99-R125 PolarHBondContact O-N 3.4Å
100N97Very high95.7Very high78 Ų7840 Ų4042%0.41720%0.202SC..EExtended strand (participates in β ladder)trans-119.413.6170.563-14.2000112.6P122N100-P122 VanDerWaalsContact CB-O 3.26Å; N100-P122 WeakPolarHBondContact CB-O 3.42Å; N100-P122 PolarHBondContact ND2-O 3.03Å; N100-P122 VanDerWaalsContact ND2-O 3.13Å
101D97.5Very high95.7Very high38 Ų3841.9 Ų41.920%0.20321%0.214CC..EExtended strand (participates in β ladder)trans-6815217864.4-25.5000110.7R75 C90 G91 T99 H103R75-D101 IonicContact CZ-OD1 3.2Å; R75-D101 IonicContact CZ-OD2 2.99Å; R75-D101 IonicContact NH1-OD1 2.72Å; R75-D101 PolarHBondContact NH1-OD1 3.37Å; R75-D101 IonicContact NH1-OD2 3.43Å; R75-D101 PolarHBondContact NH1-OD2 2.64Å; R75-D101 IonicContact NH2-OD1 2.77Å; R75-D101 IonicContact NH2-OD2 3.19Å; R75-D101 PolarHBondContact NH2-OD2 3.35Å; C90-D101 WeakPolarHBondContact CA-O 3.34Å; G91-D101 PolarHBondContact N-O 2.91Å; T99-D101 VanDerWaalsContact CB-OD1 3.32Å; T99-D101 WeakPolarHBondContact CB-OD1 3.38Å; T99-D101 PolarHBondContact OG1-OD1 3.01Å; T99-D101 VanDerWaalsContact OG1-OD1 3.13Å; D101-H103 IonicContact OD2-CD2 3.27Å; D101-H103 PolarHBondContact OD2-CD2 2.87Å; D101-H103 IonicContact OD2-NE2 3.24Å; D101-H103 PolarHBondContact OD2-NE2 3.29Å
102L97.9Very high95.8Very high3 Ų342.1 Ų42.12%0.01621%0.214CC..EExtended strand (participates in β ladder)trans-127126.6-179.4-179.266.4000108.8V89 C90 I115 M138 F157 W164V89-L102 WeakPolarHBondContact O-CA 3.44Å; C90-L102 HydrophobicContact CB-CD1 3.89Å; L102-I115 HydrophobicContact CB-CB 4.36Å; L102-I115 HydrophobicContact CD2-CB 4.15Å; L102-I115 HydrophobicContact CD2-CD1 4.22Å; L102-I115 HydrophobicContact CD2-CG2 4.1Å; L102-I115 HydrophobicContact CG-CB 4.16Å; L102-I115 HydrophobicContact CG-CD1 4.26Å; L102-I115 PolarHBondContact O-N 2.98Å; L102-M138 HydrophobicContact CD1-CE 4.38Å; L102-F157 HydrophobicContact CD2-CD1 3.61Å; L102-F157 HydrophobicContact CD2-CD2 4.24Å; L102-F157 HydrophobicContact CD2-CE1 3.2Å; L102-F157 HydrophobicContact CD2-CE2 3.89Å; L102-F157 HydrophobicContact CD2-CG 4.1Å; L102-F157 HydrophobicContact CD2-CZ 3.36Å; L102-W164 HydrophobicContact CD2-CZ2 4.4Å
103H98.3Very high95.8Very high8 Ų845.3 Ų45.34%0.03723%0.234CC..EExtended strand (participates in β ladder)trans-124.1153.2178.2-66.3-96.6000110P72 Y88 V89 D101 W112 T113P72-H103 HydrophobicContact CG-CB 4.21Å; Y88-H103 CarbonylContact C-O 3.52Å; Y88-H103 VanDerWaalsContact CA-O 3.31Å; Y88-H103 WeakPolarHBondContact CA-O 3.41Å; V89-H103 PolarHBondContact N-O 3.36Å; V89-H103 PolarHBondContact O-N 3.02Å; D101-H103 IonicContact OD2-CD2 3.27Å; D101-H103 PolarHBondContact OD2-CD2 2.87Å; D101-H103 IonicContact OD2-NE2 3.24Å; D101-H103 PolarHBondContact OD2-NE2 3.29Å; H103-W112 HydrophobicContact CB-CE3 3.91Å; H103-W112 HydrophobicContact CB-CZ3 3.87Å; H103-T113 WeakPolarHBondContact CA-O 3.42Å
104S97.7Very high95.9Very high1 Ų146.4 Ų46.41%0.00724%0.242CC..EExtended strand (participates in β ladder)trans-125.4139.9168.359.60000111G87 W112 T113G87-S104 CarbonylContact O-C 3.59Å; G87-S104 VanDerWaalsContact O-CA 3.23Å; G87-S104 WeakPolarHBondContact O-CA 3.47Å; S104-W112 CarbonylContact O-C 3.57Å; S104-W112 WeakPolarHBondContact O-CA 3.42Å; S104-T113 PolarHBondContact N-O 2.95Å; S104-T113 PolarHBondContact O-N 3.06Å; S104-T113 PolarHBondContact OG-O 3.07Å
105L98.1Very high96.1Very high0 Ų046.3 Ų46.30%024%0.241CC..EExtended strand (participates in β ladder)trans-108.6119.5171.2179.259.9000108.2V52 R86 G87 L107 W110 W112V52-L105 HydrophobicContact CG1-CD2 4.16Å; V52-L105 HydrophobicContact CG2-CD2 4.05Å; R86-L105 WeakPolarHBondContact CA-O 3.29Å; G87-L105 PolarHBondContact N-O 3.07Å; G87-L105 PolarHBondContact O-N 2.94Å; L105-L107 HydrophobicContact CB-CD2 4.44Å; L105-L107 HydrophobicContact CD2-CD2 3.97Å; L105-L107 HydrophobicContact CG-CD2 4.02Å; L105-L107 PolarHBondContact O-N 2.81Å; L105-W110 HydrophobicContact CD1-CE3 4.46Å; L105-W110 HydrophobicContact CD2-CE3 4.01Å; L105-W110 HydrophobicContact CD2-CZ3 4.1Å; L105-W110 HydrophobicContact CG-CE3 4.41Å; L105-W112 HydrophobicContact CB-CD2 3.98Å; L105-W112 HydrophobicContact CB-CE3 3.82Å; L105-W112 HydrophobicContact CB-CH2 3.84Å; L105-W112 HydrophobicContact CB-CZ2 3.98Å; L105-W112 HydrophobicContact CB-CZ3 3.76Å; L105-W112 HydrophobicContact CD1-CD2 3.93Å; L105-W112 HydrophobicContact CD1-CG 4Å; L105-W112 HydrophobicContact CD1-CZ2 4.37Å; L105-W112 HydrophobicContact CD2-CH2 4.32Å; L105-W112 HydrophobicContact CD2-CZ2 3.82Å; L105-W112 HydrophobicContact CG-CD2 4.44Å; L105-W112 HydrophobicContact CG-CZ2 4.28Å
106D96.5Very high96.4Very high28 Ų2846.4 Ų46.415%0.1525%0.247CC..EExtended strand (participates in β ladder)trans-71.3119.2167.5-173.7-79.9000109.4R86 E108 S109 W110 T111R86-D106 IonicContact NE-OD2 3.33Å; D106-E108 VanDerWaalsContact C-N 3.28Å; D106-E108 PolarHBondContact O-N 2.85Å; D106-E108 PolarHBondContact OD1-N 3.24Å; D106-S109 VanDerWaalsContact CB-OG 3.31Å; D106-S109 WeakPolarHBondContact CB-OG 3.45Å; D106-S109 WeakPolarHBondContact OD1-CB 3.43Å; D106-S109 PolarHBondContact OD1-N 2.96Å; D106-S109 PolarHBondContact OD1-OG 2.73Å; D106-W110 WeakPolarHBondContact O-CA 3.43Å; D106-W110 PolarHBondContact O-N 2.86Å; D106-T111 PolarHBondContact N-O 2.98Å; D106-T111 VanDerWaalsContact N-O 3.08Å
107L94.3Very high96.8Very high15 Ų1541.2 Ų41.28%0.07923%0.226CC..THydrogen-bonded Turntrans-85.10.7-169-57.4174.9000113.4C8 T82 R85 L105 W110C8-L107 HydrophobicContact CB-CB 4.39Å; C8-L107 HydrophobicContact CB-CD1 3.41Å; C8-L107 VanDerWaalsContact CB-CD1 3.41Å; T82-L107 HydrophobicContact CG2-CD1 4.07Å; R85-L107 WeakPolarHBondContact O-CB 3.5Å; R85-L107 WeakPolarHBondContact O-CG 3.46Å; R85-L107 PolarHBondContact O-N 2.97Å; L105-L107 HydrophobicContact CB-CD2 4.44Å; L105-L107 HydrophobicContact CD2-CD2 3.97Å; L105-L107 HydrophobicContact CG-CD2 4.02Å; L105-L107 PolarHBondContact O-N 2.81Å; L107-W110 HydrophobicContact CD2-CZ3 4.25Å
108E92.3Very high96.8Very high123 Ų12342 Ų4258%0.57523%0.234SC*.THydrogen-bonded Turntrans-99.9-49.9170.5-71.4-178.817800110.8R85 D106R85-E108 WeakPolarHBondContact CD-OE1 3.29Å; R85-E108 IonicContact CZ-OE1 3.51Å; R85-E108 IonicContact CZ-OE2 3.55Å; R85-E108 IonicContact NE-OE1 2.72Å; R85-E108 IonicContact NH1-OE1 2.72Å; R85-E108 PolarHBondContact NH1-OE1 3.29Å; R85-E108 IonicContact NH1-OE2 3.47Å; R85-E108 PolarHBondContact NH1-OE2 2.88Å; D106-E108 VanDerWaalsContact C-N 3.28Å; D106-E108 PolarHBondContact O-N 2.85Å; D106-E108 PolarHBondContact OD1-N 3.24Å
109S95.8Very high96.8Very high57 Ų5743.1 Ų43.140%0.39925%0.245SC..THydrogen-bonded Turntrans-90.9-6.2-176.664.20000114.5D106 T111D106-S109 VanDerWaalsContact CB-OG 3.31Å; D106-S109 WeakPolarHBondContact CB-OG 3.45Å; D106-S109 WeakPolarHBondContact OD1-CB 3.43Å; D106-S109 PolarHBondContact OD1-N 2.96Å; D106-S109 PolarHBondContact OD1-OG 2.73Å; S109-T111 PolarHBondContact O-N 3.39Å; S109-T111 VanDerWaalsContact O-N 3.17Å; S109-T111 PolarHBondContact O-OG1 2.83Å
110W96.7Very high96.7Very high42 Ų4245.8 Ų45.816%0.15927%0.27CS..  trans54.131.9-176.5-57.7104.3000113.9I13 V52 V54 P65 Q66 T67 H68 L105 D106 L107I13-W110 HydrophobicContact CG1-CH2 4.1Å; I13-W110 HydrophobicContact CG1-CZ3 4.48Å; I13-W110 HydrophobicContact CG2-CZ3 4.18Å; V52-W110 HydrophobicContact CG1-CE3 4.25Å; V52-W110 HydrophobicContact CG1-CZ3 3.9Å; V54-W110 HydrophobicContact CG2-CH2 3.37Å; V54-W110 HydrophobicContact CG2-CZ2 3.99Å; V54-W110 HydrophobicContact CG2-CZ3 3.99Å; P65-W110 HydrophobicContact CB-CD2 3.48Å; P65-W110 VanDerWaalsContact CB-CD2 3.48Å; P65-W110 HydrophobicContact CB-CE3 3.9Å; P65-W110 HydrophobicContact CB-CG 3.77Å; P65-W110 HydrophobicContact CB-CH2 4.48Å; P65-W110 HydrophobicContact CB-CZ2 4.1Å; P65-W110 HydrophobicContact CB-CZ3 4.38Å; P65-W110 HydrophobicContact CG-CD2 3.75Å; P65-W110 HydrophobicContact CG-CE3 3.6Å; P65-W110 HydrophobicContact CG-CG 4.44Å; P65-W110 HydrophobicContact CG-CH2 4.03Å; P65-W110 HydrophobicContact CG-CZ2 4.15Å; P65-W110 HydrophobicContact CG-CZ3 3.75Å; Q66-W110 WeakPolarHBondContact O-CB 3.24Å; T67-W110 CarbonylContact C-O 3.52Å; T67-W110 WeakPolarHBondContact CA-O 3.06Å; T67-W110 WeakPolarHBondContact CB-O 3.15Å; T67-W110 HydrophobicContact CG2-CB 4.42Å; H68-W110 PolarHBondContact N-O 3.21Å; L105-W110 HydrophobicContact CD1-CE3 4.46Å; L105-W110 HydrophobicContact CD2-CE3 4.01Å; L105-W110 HydrophobicContact CD2-CZ3 4.1Å; L105-W110 HydrophobicContact CG-CE3 4.41Å; D106-W110 WeakPolarHBondContact O-CA 3.43Å; D106-W110 PolarHBondContact O-N 2.86Å; L107-W110 HydrophobicContact CD2-CZ3 4.25Å
111T98Very high96.6Very high46 Ų4643.8 Ų43.828%0.28226%0.264SS..EExtended strand (participates in β ladder)trans-100.7121.5-177.6-60.10000111.2D106 S109D106-T111 PolarHBondContact N-O 2.98Å; D106-T111 VanDerWaalsContact N-O 3.08Å; S109-T111 PolarHBondContact O-N 3.39Å; S109-T111 VanDerWaalsContact O-N 3.17Å; S109-T111 PolarHBondContact O-OG1 2.83Å
112W98.3Very high96.6Very high4 Ų442.2 Ų42.22%0.01526%0.256CS..EExtended strand (participates in β ladder)trans-80.1135.1173.3-75.6104000112.1F15 V52 H68 R70 P71 P72 V89 H103 S104 L105F15-W112 HydrophobicContact CD1-CH2 4.43Å; F15-W112 AromaticContact CD2-CH2 3.87Å; F15-W112 HydrophobicContact CD2-CH2 3.87Å; F15-W112 AromaticContact CD2-CZ2 3.48Å; F15-W112 HydrophobicContact CD2-CZ2 3.48Å; F15-W112 VanDerWaalsContact CD2-CZ2 3.48Å; F15-W112 HydrophobicContact CE2-CH2 4.03Å; F15-W112 AromaticContact CE2-CZ2 3.66Å; F15-W112 HydrophobicContact CE2-CZ2 3.66Å; F15-W112 HydrophobicContact CG-CH2 4.09Å; F15-W112 HydrophobicContact CG-CZ2 4.13Å; F15-W112 HydrophobicContact CZ-CH2 4.47Å; F15-W112 HydrophobicContact CZ-CZ2 4.49Å; V52-W112 HydrophobicContact CG2-CZ2 3.88Å; H68-W112 PolarHBondContact O-N 2.99Å; R70-W112 PolarHBondContact N-O 3.41Å; R70-W112 WeakPolarHBondContact O-CB 3.38Å; P71-W112 HydrophobicContact CB-CB 4.44Å; P71-W112 HydrophobicContact CB-CD2 4.44Å; P71-W112 HydrophobicContact CB-CG 3.96Å; P72-W112 VanDerWaalsContact CD-CE3 3.48Å; P72-W112 HydrophobicContact CG-CE3 4.19Å; P72-W112 HydrophobicContact CG-CH2 4Å; P72-W112 HydrophobicContact CG-CZ2 4.37Å; P72-W112 HydrophobicContact CG-CZ3 3.9Å; V89-W112 HydrophobicContact CG2-CH2 3.94Å; V89-W112 HydrophobicContact CG2-CZ3 4.23Å; H103-W112 HydrophobicContact CB-CE3 3.91Å; H103-W112 HydrophobicContact CB-CZ3 3.87Å; S104-W112 CarbonylContact O-C 3.57Å; S104-W112 WeakPolarHBondContact O-CA 3.42Å; L105-W112 HydrophobicContact CB-CD2 3.98Å; L105-W112 HydrophobicContact CB-CE3 3.82Å; L105-W112 HydrophobicContact CB-CH2 3.84Å; L105-W112 HydrophobicContact CB-CZ2 3.98Å; L105-W112 HydrophobicContact CB-CZ3 3.76Å; L105-W112 HydrophobicContact CD1-CD2 3.93Å; L105-W112 HydrophobicContact CD1-CG 4Å; L105-W112 HydrophobicContact CD1-CZ2 4.37Å; L105-W112 HydrophobicContact CD2-CH2 4.32Å; L105-W112 HydrophobicContact CD2-CZ2 3.82Å; L105-W112 HydrophobicContact CG-CD2 4.44Å; L105-W112 HydrophobicContact CG-CZ2 4.28Å
113T98Very high96.5Very high68 Ų6845 Ų4542%0.41727%0.273SS..EExtended strand (participates in β ladder)trans-130.5122.8173.9-56.20000109.8H103 S104H103-T113 WeakPolarHBondContact CA-O 3.42Å; S104-T113 PolarHBondContact N-O 2.95Å; S104-T113 PolarHBondContact O-N 3.06Å; S104-T113 PolarHBondContact OG-O 3.07Å
114E97.6Very high96.5Very high89 Ų8945 Ų4542%0.41628%0.275SS..EExtended strand (participates in β ladder)trans-70.2130.9167.8-177178-161.100109.8
115I97.4Very high96.5Very high15 Ų1545.1 Ų45.18%0.07728%0.275CS..  trans-104.7106.9178.7-57.7179.2000108.1Y88 L102 P117 F157 K162Y88-I115 HydrophobicContact CD1-CD1 3.8Å; Y88-I115 HydrophobicContact CE1-CD1 3.56Å; L102-I115 HydrophobicContact CB-CB 4.36Å; L102-I115 HydrophobicContact CD2-CB 4.15Å; L102-I115 HydrophobicContact CD2-CD1 4.22Å; L102-I115 HydrophobicContact CD2-CG2 4.1Å; L102-I115 HydrophobicContact CG-CB 4.16Å; L102-I115 HydrophobicContact CG-CD1 4.26Å; L102-I115 PolarHBondContact O-N 2.98Å; I115-P117 VanDerWaalsContact O-CD 3.29Å; I115-P117 WeakPolarHBondContact O-CD 3.27Å; I115-F157 HydrophobicContact CG2-CE1 4.38Å; I115-F157 HydrophobicContact CG2-CZ 3.79Å; I115-K162 HydrophobicContact CG2-CB 4.46Å; I115-K162 HydrophobicContact CG2-CD 4.2Å; I115-K162 HydrophobicContact CG2-CG 4.17Å
116V96.7Very high96.5Very high101 Ų10145.1 Ų45.161%0.61228%0.275SS*.  trans-82.1115.2171.4-1760000108.8
117P95.6Very high96.6Very high38 Ų3845.3 Ų45.325%0.24727%0.274CS..  trans-65.1146.8178.7-21.134.7000112.1I115 S119 A121 F157 K162I115-P117 VanDerWaalsContact O-CD 3.29Å; I115-P117 WeakPolarHBondContact O-CD 3.27Å; P117-S119 VanDerWaalsContact C-N 3.33Å; P117-A121 HydrophobicContact CG-CB 4.34Å; P117-F157 HydrophobicContact CB-CE2 4.49Å; P117-K162 CarbonylContact C-O 3.52Å; P117-K162 WeakPolarHBondContact CA-O 3.48Å
118S95.4Very high96.8Very high81 Ų8145 Ų4557%0.56627%0.272SS*.SBendtrans-95.218177.7-58.40000113.1K162S118-K162 PolarHBondContact N-O 2.99Å
119S95.8Very high97Very high43 Ų4340 Ų4030%0.30125%0.25SC..SBendtrans-148.2174.6-178.267.80000110.5P117 A121 W164P117-S119 VanDerWaalsContact C-N 3.33Å; S119-A121 PolarHBondContact O-N 2.97Å; S119-W164 PolarHBondContact OG-N 3.13Å; S119-W164 PolarHBondContact OG-O 3.47Å
120A95Very high97.1Very high83 Ų8337.9 Ų37.969%0.68624%0.235SC*.  trans-57.1133.716600000109.8W164A120-W164 WeakPolarHBondContact O-CB 3.35Å
121A95.7Very high97.2Very high37 Ų3736.6 Ų36.631%0.30623%0.232SC..  trans-109.1154.7-176.900000110.6P117 S119 W164P117-A121 HydrophobicContact CG-CB 4.34Å; S119-A121 PolarHBondContact O-N 2.97Å; A121-W164 HydrophobicContact CB-CG 4.49Å
122P96.9Very high97Very high4 Ų436.3 Ų36.33%0.02623%0.234CC..PPolyproline II helixtrans-58154.4172.722.3-31.9000111.9N100 L140 W155 W164N100-P122 VanDerWaalsContact CB-O 3.26Å; N100-P122 WeakPolarHBondContact CB-O 3.42Å; N100-P122 PolarHBondContact ND2-O 3.03Å; N100-P122 VanDerWaalsContact ND2-O 3.13Å; P122-L140 HydrophobicContact CG-CD1 4.34Å; P122-W155 HydrophobicContact CB-CD2 4Å; P122-W155 HydrophobicContact CB-CG 4.03Å; P122-W155 HydrophobicContact CG-CD2 4.35Å; P122-W155 HydrophobicContact CG-CG 4.27Å; P122-W164 HydrophobicContact CG-CD2 4.09Å; P122-W164 HydrophobicContact CG-CE3 4.13Å; P122-W164 HydrophobicContact CG-CH2 4.33Å; P122-W164 HydrophobicContact CG-CZ2 4.32Å; P122-W164 HydrophobicContact CG-CZ3 4.23Å
123V97.4Very high96.9Very high63 Ų6337.5 Ų37.538%0.38224%0.241SC..PPolyproline II helixtrans-61.7150.6173.867.90000111.7R125 V146 M151V123-R125 PolarHBondContact O-NE 2.77Å; V123-V146 HydrophobicContact CG2-CG1 4.37Å; V123-M151 HydrophobicContact CG1-CE 4.42Å; V123-M151 HydrophobicContact CG1-SD 3.56Å; V123-M151 VanDerWaalsContact CG1-SD 3.56Å
124G97.6Very high96.6Very high7 Ų736.5 Ų36.57%0.07224%0.237CC..PPolyproline II helixtrans-60.9134178.400000113R98 T99 S145 V146R98-G124 WeakPolarHBondContact O-CA 3.24Å; T99-G124 CarbonylContact O-C 3.58Å; T99-G124 WeakPolarHBondContact O-CA 3.38Å; G124-S145 CarbonylContact O-C 3.58Å; G124-S145 WeakPolarHBondContact O-CA 3.2Å; G124-V146 PolarHBondContact O-N 2.86Å
125R98.1Very high96.4Very high3 Ų341.2 Ų41.21%0.01126%0.259CS..EExtended strand (participates in β ladder)trans-156.7155.2-166.464.2-178.876.9-157.5-3.2114.6G92 T99 V123 H128 G142 L144 M151 D153G92-R125 WeakPolarHBondContact CA-O 3.37Å; G92-R125 PolarHBondContact N-O 3.44Å; T99-R125 PolarHBondContact O-N 3.4Å; V123-R125 PolarHBondContact O-NE 2.77Å; R125-H128 HydrophobicContact CG-CB 4.24Å; R125-H128 PolarHBondContact O-CE1 2.77Å; R125-H128 PolarHBondContact O-ND1 2.84Å; R125-G142 WeakPolarHBondContact CD-O 3.31Å; R125-G142 PolarHBondContact NH1-O 3.29Å; R125-L144 WeakPolarHBondContact CA-O 3.19Å; R125-L144 WeakPolarHBondContact CB-O 3.31Å; R125-M151 HydrophobicContact CB-CE 3.41Å; R125-M151 VanDerWaalsContact CB-CE 3.41Å; R125-M151 VanDerWaalsContact CD-CE 3.45Å; R125-M151 HydrophobicContact CG-CE 4.02Å; R125-M151 VanDerWaalsContact NE-CE 3.26Å; R125-D153 IonicContact CZ-OD1 3.66Å; R125-D153 IonicContact CZ-OD2 2.75Å; R125-D153 IonicContact NH1-OD1 2.6Å; R125-D153 PolarHBondContact NH1-OD1 2.84Å; R125-D153 IonicContact NH1-OD2 3.15Å; R125-D153 PolarHBondContact NH1-OD2 3.35Å; R125-D153 IonicContact NH2-OD1 3.84Å; R125-D153 PolarHBondContact NH2-OD1 2.84Å; R125-D153 IonicContact NH2-OD2 2.7Å; R125-D153 PolarHBondContact NH2-OD2 3.08Å
126S97.9Very high96.3Very high1 Ų141.4 Ų41.41%0.00726%0.262CS..EExtended strand (participates in β ladder)trans-126.6168.3171.772.10000110.1A77 R98 H128 G143 L144A77-S126 CarbonylContact O-C 3.52Å; A77-S126 WeakPolarHBondContact O-CA 3.23Å; R98-S126 VanDerWaalsContact CD-OG 3.31Å; R98-S126 WeakPolarHBondContact CD-OG 3.25Å; R98-S126 PolarHBondContact NE-OG 2.94Å; S126-H128 PolarHBondContact O-N 3.15Å; S126-G143 CarbonylContact O-C 3.57Å; S126-G143 WeakPolarHBondContact O-CA 2.92Å; S126-L144 PolarHBondContact N-O 3.19Å; S126-L144 PolarHBondContact O-N 2.91Å
127W97.4Very high96.3Very high31 Ų3137.9 Ų37.912%0.11724%0.241CC..SBendtrans56.622.9179.2-61.2-45.8000114.7F2 A77 L144 L177 W178 Y198 I199 L200F2-W127 AromaticContact CD1-CD1 3.99Å; F2-W127 AromaticContact CD1-NE1 3.7Å; F2-W127 AromaticContact CE1-CD1 3.69Å; F2-W127 AromaticContact CE1-NE1 3.12Å; F2-W127 HydrophobicContact CZ-CZ2 4.43Å; F2-W127 AromaticContact CZ-NE1 3.49Å; A77-W127 HydrophobicContact CB-CG 4.05Å; A77-W127 PolarHBondContact O-N 3.46Å; W127-L144 HydrophobicContact CE3-CB 4.04Å; W127-L144 HydrophobicContact CE3-CD2 3.76Å; W127-L144 HydrophobicContact CZ3-CD2 3.5Å; W127-L177 HydrophobicContact CB-CB 4.16Å; W127-L177 HydrophobicContact CD2-CD1 4.34Å; W127-L177 HydrophobicContact CE3-CD1 3.58Å; W127-L177 HydrophobicContact CZ3-CD1 3.97Å; W127-W178 HydrophobicContact CB-CB 4.21Å; W127-W178 HydrophobicContact CG-CB 4.26Å; W127-W178 PolarHBondContact O-N 3.06Å; W127-Y198 HydrophobicContact CZ3-CE2 4.46Å; W127-I199 HydrophobicContact CH2-CG2 4.15Å; W127-I199 HydrophobicContact CZ3-CG2 4.12Å; W127-L200 HydrophobicContact CH2-CD1 3.96Å; W127-L200 HydrophobicContact CH2-CD2 4.48Å; W127-L200 HydrophobicContact CH2-CG 4.05Å
128H98.2Very high96.4Very high10 Ų1036.2 Ų36.25%0.04623%0.23CC..  trans-87.6171.617161.3-76.7000109.4A79 C90 R125 S126 G142A79-H128 WeakPolarHBondContact CB-NE2 3.4Å; C90-H128 PolarHBondContact O-CE1 2.92Å; C90-H128 PolarHBondContact O-NE2 3.38Å; R125-H128 HydrophobicContact CG-CB 4.24Å; R125-H128 PolarHBondContact O-CE1 2.77Å; R125-H128 PolarHBondContact O-ND1 2.84Å; S126-H128 PolarHBondContact O-N 3.15Å; H128-G142 VanDerWaalsContact CB-O 3.3Å; H128-G142 WeakPolarHBondContact CB-O 3.49Å
129T98.4Very high96.5Very high16 Ų1632.4 Ų32.410%0.09820%0.203CC..EExtended strand (participates in β ladder)trans-114.6151.517056.60000110.7L140 F141 H179 A181T129-L140 VanDerWaalsContact O-CA 3.27Å; T129-L140 WeakPolarHBondContact O-CA 3.39Å; T129-F141 PolarHBondContact N-O 2.88Å; T129-F141 PolarHBondContact O-N 3.17Å; T129-H179 WeakPolarHBondContact CG2-CD2 3.37Å; T129-H179 VanDerWaalsContact CG2-NE2 3.31Å; T129-H179 WeakPolarHBondContact CG2-NE2 3.32Å; T129-H179 WeakPolarHBondContact CG2-O 3.11Å; T129-H179 PolarHBondContact OG1-NE2 2.85Å; T129-A181 HydrophobicContact CG2-CB 3.82Å; T129-A181 WeakPolarHBondContact OG1-CB 3.18Å
130V97.8Very high96.6Very high14 Ų1430.4 Ų30.49%0.08519%0.189CC..EExtended strand (participates in β ladder)trans-131.6126.7169.9175.40000107A79 A81 C90 M138 F139 L140A79-V130 HydrophobicContact CB-CB 3.87Å; A79-V130 HydrophobicContact CB-CG2 3.61Å; A81-V130 HydrophobicContact CB-CG1 3.89Å; C90-V130 HydrophobicContact CB-CG2 4.11Å; V130-M138 HydrophobicContact CG1-CB 3.83Å; V130-M138 HydrophobicContact CG1-CG 4.39Å; V130-M138 HydrophobicContact CG1-SD 3.94Å; V130-F139 CarbonylContact C-O 3.57Å; V130-F139 VanDerWaalsContact CA-O 3.25Å; V130-F139 WeakPolarHBondContact CA-O 3.37Å; V130-L140 HydrophobicContact CG2-CB 4.1Å; V130-L140 HydrophobicContact CG2-CD1 4.19Å; V130-L140 HydrophobicContact CG2-CG 4.17Å
131T96.9Very high96.8Very high15 Ų1526.4 Ų26.49%0.09216%0.156CC..EExtended strand (participates in β ladder)trans-128.3132.1-176.5-53.50000109.6V133 M138 F139 A181 V189T131-V133 PolarHBondContact O-N 2.86Å; T131-M138 CarbonylContact O-C 3.56Å; T131-M138 WeakPolarHBondContact O-CA 3.36Å; T131-F139 PolarHBondContact N-O 2.74Å; T131-F139 PolarHBondContact O-N 2.8Å; T131-A181 WeakPolarHBondContact OG1-CB 3.22Å; T131-V189 HydrophobicContact CG2-CG1 4.43Å; T131-V189 HydrophobicContact CG2-CG2 4.06Å
132A95.4Very high96.9Very high40 Ų4024.7 Ų24.733%0.33114%0.141SC..EExtended strand (participates in β ladder)trans-66125.5169.700000109.9L83L83-A132 HydrophobicContact CD2-CB 3.49Å; L83-A132 VanDerWaalsContact CD2-CB 3.49Å; L83-A132 HydrophobicContact CG-CB 4.23Å
133V95.1Very high97Very high29 Ų2924.5 Ų24.518%0.17614%0.14CC..  trans-118.6-15.2-177.1-630000113.5T131 T137 F139 L156 V189 M215T131-V133 PolarHBondContact O-N 2.86Å; V133-T137 HydrophobicContact CG2-CG2 3.86Å; V133-T137 WeakPolarHBondContact CG2-O 3.43Å; V133-T137 PolarHBondContact N-O 2.84Å; V133-F139 HydrophobicContact CG1-CB 3.54Å; V133-F139 HydrophobicContact CG2-CB 4.31Å; V133-L156 HydrophobicContact CG2-CD2 4.02Å; V133-V189 HydrophobicContact CG1-CG2 3.49Å; V133-V189 VanDerWaalsContact CG1-CG2 3.49Å; V133-M215 HydrophobicContact CB-CB 4.31Å; V133-M215 HydrophobicContact CB-CG 4.06Å; V133-M215 HydrophobicContact CG1-CG 3.75Å; V133-M215 HydrophobicContact CG1-SD 4.21Å
134S92.8Very high96.9Very high46 Ų4621.5 Ų21.532%0.32212%0.122SC..SBendtrans-148.1-171.7169.876.90000109.2L83 S136 T137L83-S134 WeakPolarHBondContact CD2-O 3.45Å; S134-S136 VanDerWaalsContact C-N 3.28Å; S134-S136 PolarHBondContact O-N 2.78Å; S134-S136 PolarHBondContact OG-N 3.13Å; S134-T137 PolarHBondContact N-O 2.77Å; S134-T137 WeakPolarHBondContact OG-CA 3.16Å; S134-T137 WeakPolarHBondContact OG-CB 3.49Å; S134-T137 PolarHBondContact OG-N 3.24Å; S134-T137 PolarHBondContact OG-OG1 2.98Å
135E92.2Very high96.9Very high188 Ų18821.3 Ų21.388%0.87912%0.12SC*.SBendtrans-68.5-26.8175.3-61.5-175.6157.400113.1
136S95.7Very high96.7Very high20 Ų2024 Ų2414%0.1414%0.136CC..SBendtrans-119.2-8.9-177.171.50000114S134 D158 V159S134-S136 VanDerWaalsContact C-N 3.28Å; S134-S136 PolarHBondContact O-N 2.78Å; S134-S136 PolarHBondContact OG-N 3.13Å; S136-D158 WeakPolarHBondContact O-CA 3.31Å; S136-D158 PolarHBondContact OG-OD2 2.92Å; S136-V159 VanDerWaalsContact O-CG2 3.31Å; S136-V159 WeakPolarHBondContact O-CG2 3.27Å; S136-V159 PolarHBondContact O-N 3.43Å
137T96.6Very high96.5Very high27 Ų2728.4 Ų28.417%0.16616%0.16CC..EExtended strand (participates in β ladder)trans-118.5135.5-169.3-46.30000112.1V133 S134 L156 F157V133-T137 HydrophobicContact CG2-CG2 3.86Å; V133-T137 WeakPolarHBondContact CG2-O 3.43Å; V133-T137 PolarHBondContact N-O 2.84Å; S134-T137 PolarHBondContact N-O 2.77Å; S134-T137 WeakPolarHBondContact OG-CA 3.16Å; S134-T137 WeakPolarHBondContact OG-CB 3.49Å; S134-T137 PolarHBondContact OG-N 3.24Å; S134-T137 PolarHBondContact OG-OG1 2.98Å; T137-L156 HydrophobicContact CG2-CB 4.04Å; T137-L156 HydrophobicContact CG2-CD2 3.84Å; T137-L156 HydrophobicContact CG2-CG 4.44Å; T137-F157 CarbonylContact C-O 3.57Å; T137-F157 VanDerWaalsContact CA-O 3.28Å; T137-F157 WeakPolarHBondContact CA-O 3.32Å
138M97.3Very high96.3Very high3 Ų329.2 Ų29.22%0.01517%0.17CC..EExtended strand (participates in β ladder)trans-115.4143.5170.4-55.8-176.9-6900110.5A81 L83 Y88 L102 V130 T131 L156 F157 V159A81-M138 HydrophobicContact CB-CG 4.45Å; A81-M138 HydrophobicContact CB-SD 3.84Å; L83-M138 HydrophobicContact CD1-CG 3.47Å; L83-M138 VanDerWaalsContact CD1-CG 3.47Å; L83-M138 HydrophobicContact CD1-SD 4.11Å; L83-M138 HydrophobicContact CG-CG 4.12Å; Y88-M138 HydrophobicContact CD1-CE 3.77Å; Y88-M138 HydrophobicContact CD1-SD 4.42Å; Y88-M138 HydrophobicContact CD2-CE 4.42Å; Y88-M138 HydrophobicContact CD2-SD 4.03Å; Y88-M138 HydrophobicContact CE1-CE 4.49Å; Y88-M138 HydrophobicContact CG-CE 3.72Å; Y88-M138 HydrophobicContact CG-SD 3.79Å; L102-M138 HydrophobicContact CD1-CE 4.38Å; V130-M138 HydrophobicContact CG1-CB 3.83Å; V130-M138 HydrophobicContact CG1-CG 4.39Å; V130-M138 HydrophobicContact CG1-SD 3.94Å; T131-M138 CarbonylContact O-C 3.56Å; T131-M138 WeakPolarHBondContact O-CA 3.36Å; M138-L156 CarbonylContact O-C 3.56Å; M138-L156 WeakPolarHBondContact O-CA 3.34Å; M138-F157 HydrophobicContact CE-CD1 3.8Å; M138-F157 PolarHBondContact N-O 2.99Å; M138-F157 PolarHBondContact O-N 3.2Å; M138-V159 HydrophobicContact CE-CG1 4.12Å
139F98.1Very high96.2Very high0 Ų036.2 Ų36.20%020%0.196CC..EExtended strand (participates in β ladder)trans-105.7124.9174.6177.5-115.6000110.6V130 T131 V133 F141 W155 L156 F167 V189 F213 M215V130-F139 CarbonylContact C-O 3.57Å; V130-F139 VanDerWaalsContact CA-O 3.25Å; V130-F139 WeakPolarHBondContact CA-O 3.37Å; T131-F139 PolarHBondContact N-O 2.74Å; T131-F139 PolarHBondContact O-N 2.8Å; V133-F139 HydrophobicContact CG1-CB 3.54Å; V133-F139 HydrophobicContact CG2-CB 4.31Å; F139-F141 HydrophobicContact CD1-CB 4.43Å; F139-F141 HydrophobicContact CE1-CB 3.68Å; F139-F141 HydrophobicContact CE1-CG 4.36Å; F139-F141 HydrophobicContact CZ-CB 3.94Å; F139-F141 HydrophobicContact CZ-CD2 4.23Å; F139-F141 HydrophobicContact CZ-CG 4.42Å; F139-W155 CarbonylContact C-O 3.59Å; F139-W155 WeakPolarHBondContact CA-O 3.47Å; F139-W155 WeakPolarHBondContact CD2-O 3.48Å; F139-L156 HydrophobicContact CB-CD2 3.95Å; F139-L156 HydrophobicContact CD2-CD2 3.86Å; F139-L156 HydrophobicContact CD2-CG 4.39Å; F139-L156 HydrophobicContact CG-CD2 4.37Å; F139-F167 HydrophobicContact CD2-CD1 4.39Å; F139-F167 HydrophobicContact CE2-CB 4.06Å; F139-F167 AromaticContact CE2-CD1 3.58Å; F139-F167 HydrophobicContact CE2-CD1 3.58Å; F139-F167 HydrophobicContact CE2-CE1 4.33Å; F139-F167 HydrophobicContact CE2-CG 4.02Å; F139-F167 HydrophobicContact CZ-CD1 4.12Å; F139-V189 HydrophobicContact CD1-CB 4.22Å; F139-V189 HydrophobicContact CD1-CG1 4.15Å; F139-V189 HydrophobicContact CD1-CG2 4.16Å; F139-V189 HydrophobicContact CE1-CG1 4.47Å; F139-F213 HydrophobicContact CE1-CB 4.32Å; F139-F213 HydrophobicContact CE1-CD1 4.07Å; F139-F213 HydrophobicContact CE1-CD2 4.25Å; F139-F213 HydrophobicContact CE1-CE1 4.43Å; F139-F213 AromaticContact CE1-CG 3.98Å; F139-F213 HydrophobicContact CE1-CG 3.98Å; F139-F213 HydrophobicContact CZ-CB 4.49Å; F139-F213 AromaticContact CZ-CD1 3.68Å; F139-F213 HydrophobicContact CZ-CD1 3.68Å; F139-F213 AromaticContact CZ-CE1 3.98Å; F139-F213 HydrophobicContact CZ-CE1 3.98Å; F139-F213 HydrophobicContact CZ-CG 4.05Å; F139-M215 HydrophobicContact CB-CE 4.06Å; F139-M215 HydrophobicContact CB-SD 4.26Å; F139-M215 HydrophobicContact CD1-CE 3.22Å; F139-M215 HydrophobicContact CD1-SD 4.39Å; F139-M215 HydrophobicContact CD2-CE 3.78Å; F139-M215 HydrophobicContact CD2-SD 4.08Å; F139-M215 HydrophobicContact CE1-CE 3.4Å; F139-M215 VanDerWaalsContact CE1-CE 3.4Å; F139-M215 HydrophobicContact CE2-CE 3.97Å; F139-M215 HydrophobicContact CG-CE 3.4Å; F139-M215 HydrophobicContact CG-SD 3.99Å; F139-M215 HydrophobicContact CZ-CE 3.79Å
140L98.5Very high96.1Very high1 Ų137.5 Ų37.51%0.00520%0.204CC..EExtended strand (participates in β ladder)trans-104134.3174.2177.8158.9000109.3P122 T129 V130 G154 W155 W164P122-L140 HydrophobicContact CG-CD1 4.34Å; T129-L140 VanDerWaalsContact O-CA 3.27Å; T129-L140 WeakPolarHBondContact O-CA 3.39Å; V130-L140 HydrophobicContact CG2-CB 4.1Å; V130-L140 HydrophobicContact CG2-CD1 4.19Å; V130-L140 HydrophobicContact CG2-CG 4.17Å; L140-G154 CarbonylContact O-C 3.52Å; L140-G154 WeakPolarHBondContact O-CA 3.34Å; L140-W155 HydrophobicContact CB-CB 4.35Å; L140-W155 PolarHBondContact N-O 2.86Å; L140-W155 PolarHBondContact O-N 2.98Å; L140-W164 HydrophobicContact CB-CH2 4.21Å; L140-W164 HydrophobicContact CB-CZ3 3.96Å; L140-W164 HydrophobicContact CD1-CH2 3.84Å; L140-W164 HydrophobicContact CD1-CZ3 4.2Å
141F98.6Very high96.1Very high0 Ų037.7 Ų37.70%021%0.205CC..EExtended strand (participates in β ladder)trans-135.8138.2175.4-177.5-109.6000113.2T129 F139 S152 D153 H169 R176 H179 V191 L211 F213T129-F141 PolarHBondContact N-O 2.88Å; T129-F141 PolarHBondContact O-N 3.17Å; F139-F141 HydrophobicContact CD1-CB 4.43Å; F139-F141 HydrophobicContact CE1-CB 3.68Å; F139-F141 HydrophobicContact CE1-CG 4.36Å; F139-F141 HydrophobicContact CZ-CB 3.94Å; F139-F141 HydrophobicContact CZ-CD2 4.23Å; F139-F141 HydrophobicContact CZ-CG 4.42Å; F141-S152 VanDerWaalsContact CE2-O 3.27Å; F141-S152 WeakPolarHBondContact CE2-O 3.47Å; F141-D153 WeakPolarHBondContact CD2-O 3.2Å; F141-H169 AromaticContact CE2-CE1 3.78Å; F141-H169 AromaticContact CE2-NE2 3.89Å; F141-R176 HydrophobicContact CE1-CB 3.88Å; F141-R176 HydrophobicContact CE1-CG 3.92Å; F141-H179 AromaticContact CD1-CE1 3.92Å; F141-H179 AromaticContact CD1-NE2 3.57Å; F141-H179 PolarHBondContact O-CE1 3.21Å; F141-H179 VanDerWaalsContact O-CE1 3.23Å; F141-H179 PolarHBondContact O-NE2 2.92Å; F141-V191 HydrophobicContact CD1-CB 4.48Å; F141-V191 HydrophobicContact CD1-CG1 4.13Å; F141-V191 HydrophobicContact CD1-CG2 3.8Å; F141-V191 HydrophobicContact CE1-CG1 4.09Å; F141-V191 HydrophobicContact CE1-CG2 4.39Å; F141-V191 HydrophobicContact CG-CG2 4.47Å; F141-L211 HydrophobicContact CE1-CD1 4.04Å; F141-L211 HydrophobicContact CZ-CD1 4.02Å; F141-F213 HydrophobicContact CD1-CE2 4.28Å; F141-F213 HydrophobicContact CD1-CZ 4.01Å; F141-F213 AromaticContact CD2-CE1 3.73Å; F141-F213 HydrophobicContact CD2-CE1 3.73Å; F141-F213 HydrophobicContact CD2-CE2 4.41Å; F141-F213 AromaticContact CD2-CZ 3.52Å; F141-F213 HydrophobicContact CD2-CZ 3.52Å; F141-F213 HydrophobicContact CE1-CE2 4.28Å; F141-F213 AromaticContact CE1-CZ 3.83Å; F141-F213 HydrophobicContact CE1-CZ 3.83Å; F141-F213 AromaticContact CE2-CE1 3.67Å; F141-F213 HydrophobicContact CE2-CE1 3.67Å; F141-F213 HydrophobicContact CE2-CE2 4.42Å; F141-F213 AromaticContact CE2-CZ 3.32Å; F141-F213 HydrophobicContact CE2-CZ 3.32Å; F141-F213 HydrophobicContact CG-CE1 4.41Å; F141-F213 HydrophobicContact CG-CE2 4.35Å; F141-F213 AromaticContact CG-CZ 3.87Å; F141-F213 HydrophobicContact CG-CZ 3.87Å; F141-F213 HydrophobicContact CZ-CE1 4.29Å; F141-F213 HydrophobicContact CZ-CE2 4.38Å; F141-F213 AromaticContact CZ-CZ 3.51Å; F141-F213 HydrophobicContact CZ-CZ 3.51Å
142G98.2Very high96.1Very high0 Ų038.3 Ų38.30%021%0.209CC..EExtended strand (participates in β ladder)trans60.6-144.5167.900000114.3R125 H128 M151 D153R125-G142 WeakPolarHBondContact CD-O 3.31Å; R125-G142 PolarHBondContact NH1-O 3.29Å; H128-G142 VanDerWaalsContact CB-O 3.3Å; H128-G142 WeakPolarHBondContact CB-O 3.49Å; G142-M151 VanDerWaalsContact CA-O 3.24Å; G142-M151 WeakPolarHBondContact CA-O 3.41Å; G142-M151 WeakPolarHBondContact O-CE 3.33Å; G142-D153 PolarHBondContact N-O 2.87Å; G142-D153 VanDerWaalsContact N-O 3.12Å
143G97.9Very high96.3Very high0 Ų038 Ų380%020%0.202CC..EExtended strand (participates in β ladder)trans100.7-167-17500000113.2S126 M151 R176S126-G143 CarbonylContact O-C 3.57Å; S126-G143 WeakPolarHBondContact O-CA 2.92Å; G143-M151 PolarHBondContact O-N 3.33Å; G143-R176 PolarHBondContact N-O 3.23Å
144L97.3Very high96.4Very high0 Ų036.7 Ų36.70%019%0.194CC..EExtended strand (participates in β ladder)trans-120.2125.5178.2-174.271.8000108.7R98 R125 S126 W127 C148 P150 L177 Y198R98-L144 WeakPolarHBondContact CD-O 3.28Å; R98-L144 VanDerWaalsContact CZ-CD2 3.49Å; R125-L144 WeakPolarHBondContact CA-O 3.19Å; R125-L144 WeakPolarHBondContact CB-O 3.31Å; S126-L144 PolarHBondContact N-O 3.19Å; S126-L144 PolarHBondContact O-N 2.91Å; W127-L144 HydrophobicContact CE3-CB 4.04Å; W127-L144 HydrophobicContact CE3-CD2 3.76Å; W127-L144 HydrophobicContact CZ3-CD2 3.5Å; L144-C148 VanDerWaalsContact CD1-C 3.44Å; L144-C148 WeakPolarHBondContact CD1-O 3.47Å; L144-P150 HydrophobicContact CD1-CG 4.33Å; L144-L177 HydrophobicContact CB-CB 4.47Å; L144-L177 HydrophobicContact CB-CD2 4.42Å; L144-L177 HydrophobicContact CD1-CD2 4.09Å; L144-Y198 HydrophobicContact CD1-CD2 4Å; L144-Y198 HydrophobicContact CD2-CD2 3.55Å; L144-Y198 HydrophobicContact CD2-CE2 3.49Å; L144-Y198 VanDerWaalsContact CD2-CE2 3.49Å; L144-Y198 HydrophobicContact CG-CD2 4.47Å
145S96.9Very high96.7Very high3 Ų336.1 Ų36.12%0.02119%0.185CC..EExtended strand (participates in β ladder)trans-74.1168.9-178.575.20000113R98 G124 D147 C148 R149R98-S145 WeakPolarHBondContact CD-O 3.41Å; R98-S145 PolarHBondContact NH1-O 2.78Å; G124-S145 CarbonylContact O-C 3.58Å; G124-S145 WeakPolarHBondContact O-CA 3.2Å; S145-D147 PolarHBondContact O-N 2.8Å; S145-D147 PolarHBondContact OG-N 2.82Å; S145-C148 WeakPolarHBondContact O-CA 3.28Å; S145-C148 PolarHBondContact O-N 3.12Å; S145-R149 PolarHBondContact N-O 3.08Å; S145-R149 WeakPolarHBondContact OG-CB 3.49Å; S145-R149 PolarHBondContact OG-N 2.82Å; S145-R149 VanDerWaalsContact OG-N 3.15Å; S145-R149 PolarHBondContact OG-O 3.48Å
146V94.2Very high96.9Very high59 Ų5928 Ų2836%0.35815%0.148SC..THydrogen-bonded Turntrans-52.9-37.2172.365.60000112.5R98 V123 G124 C148R98-V146 HydrophobicContact CB-CB 4.39Å; V123-V146 HydrophobicContact CG2-CG1 4.37Å; G124-V146 PolarHBondContact O-N 2.86Å; V146-C148 PolarHBondContact O-N 3.06Å; V146-C148 VanDerWaalsContact O-N 3.15Å
147D93.8Very high97.1Very high95 Ų9527.1 Ų27.151%0.50814%0.141SC..THydrogen-bonded Turntrans-80.714.6176.9-50.8-38000113.6S145 R149S145-D147 PolarHBondContact O-N 2.8Å; S145-D147 PolarHBondContact OG-N 2.82Å; D147-R149 VanDerWaalsContact C-N 3.26Å; D147-R149 HydrophobicContact CB-CG 4.44Å; D147-R149 PolarHBondContact O-N 3.25Å; D147-R149 IonicContact OD2-CZ 3.61Å; D147-R149 IonicContact OD2-NE 3.65Å; D147-R149 IonicContact OD2-NH2 2.73Å; D147-R149 PolarHBondContact OD2-NH2 2.79Å
148C93.5Very high97.1Very high48 Ų4827.4 Ų27.432%0.32414%0.142SC..SBendtrans5931.5-177.5-570000114.4R98 L144 S145 V146 Y198R98-C148 PolarHBondContact NH1-SG 3.15Å; L144-C148 VanDerWaalsContact CD1-C 3.44Å; L144-C148 WeakPolarHBondContact CD1-O 3.47Å; S145-C148 WeakPolarHBondContact O-CA 3.28Å; S145-C148 PolarHBondContact O-N 3.12Å; V146-C148 PolarHBondContact O-N 3.06Å; V146-C148 VanDerWaalsContact O-N 3.15Å; C148-Y198 HydrophobicContact CB-CD1 4.44Å; C148-Y198 HydrophobicContact CB-CE1 4.28Å
149R95.2Very high97.1Very high157 Ų15728.5 Ų28.559%0.59215%0.149SC*.  trans-94.4123.4174.7-67-177.1-83.5148.4-6.7110.7S145 D147 M151S145-R149 PolarHBondContact N-O 3.08Å; S145-R149 WeakPolarHBondContact OG-CB 3.49Å; S145-R149 PolarHBondContact OG-N 2.82Å; S145-R149 VanDerWaalsContact OG-N 3.15Å; S145-R149 PolarHBondContact OG-O 3.48Å; D147-R149 VanDerWaalsContact C-N 3.26Å; D147-R149 HydrophobicContact CB-CG 4.44Å; D147-R149 PolarHBondContact O-N 3.25Å; D147-R149 IonicContact OD2-CZ 3.61Å; D147-R149 IonicContact OD2-NE 3.65Å; D147-R149 IonicContact OD2-NH2 2.73Å; D147-R149 PolarHBondContact OD2-NH2 2.79Å; R149-M151 WeakPolarHBondContact O-CG 3.35Å
150P96.4Very high97Very high43 Ų4335.9 Ų35.928%0.27918%0.183SC..EExtended strand (participates in β ladder)trans-57.7141.3168.8-25.835.9000110.8L144 P175 L177 C196L144-P150 HydrophobicContact CD1-CG 4.33Å; P150-P175 HydrophobicContact CB-CB 3.79Å; P150-P175 HydrophobicContact CB-CG 4.3Å; P150-L177 HydrophobicContact CB-CD2 3.92Å; P150-L177 HydrophobicContact CG-CD2 4.02Å; P150-C196 WeakPolarHBondContact CB-O 3.34Å
151M97.6Very high96.9Very high18 Ų1839.3 Ų39.39%0.08920%0.204CC..EExtended strand (participates in β ladder)trans-123.5149.1-173.7-60.8-167.8-61.200112.8V123 R125 G142 G143 R149 D153 P175 R176V123-M151 HydrophobicContact CG1-CE 4.42Å; V123-M151 HydrophobicContact CG1-SD 3.56Å; V123-M151 VanDerWaalsContact CG1-SD 3.56Å; R125-M151 HydrophobicContact CB-CE 3.41Å; R125-M151 VanDerWaalsContact CB-CE 3.41Å; R125-M151 VanDerWaalsContact CD-CE 3.45Å; R125-M151 HydrophobicContact CG-CE 4.02Å; R125-M151 VanDerWaalsContact NE-CE 3.26Å; G142-M151 VanDerWaalsContact CA-O 3.24Å; G142-M151 WeakPolarHBondContact CA-O 3.41Å; G142-M151 WeakPolarHBondContact O-CE 3.33Å; G143-M151 PolarHBondContact O-N 3.33Å; R149-M151 WeakPolarHBondContact O-CG 3.35Å; M151-D153 WeakPolarHBondContact CB-OD1 3.26Å; M151-P175 CarbonylContact O-C 3.58Å; M151-P175 WeakPolarHBondContact O-CA 3.31Å; M151-P175 WeakPolarHBondContact O-CB 3.34Å; M151-R176 PolarHBondContact O-N 3.24Å
152S97.8Very high96.9Very high28 Ų2843.9 Ų43.920%0.19622%0.224CC..EExtended strand (participates in β ladder)trans-128.66.2-178.551.70000112.2F141 H169 Q172F141-S152 VanDerWaalsContact CE2-O 3.27Å; F141-S152 WeakPolarHBondContact CE2-O 3.47Å; S152-H169 PolarHBondContact O-CE1 3.41Å; S152-H169 PolarHBondContact O-NE2 3.23Å; S152-Q172 WeakPolarHBondContact CB-O 3.39Å; S152-Q172 PolarHBondContact OG-O 2.84Å
153D98.1Very high96.9Very high33 Ų3349.3 Ų49.318%0.17625%0.248CC..EExtended strand (participates in β ladder)trans-77.5146.2178.962.6-29.5000111.3R125 F141 G142 M151 W155R125-D153 IonicContact CZ-OD1 3.66Å; R125-D153 IonicContact CZ-OD2 2.75Å; R125-D153 IonicContact NH1-OD1 2.6Å; R125-D153 PolarHBondContact NH1-OD1 2.84Å; R125-D153 IonicContact NH1-OD2 3.15Å; R125-D153 PolarHBondContact NH1-OD2 3.35Å; R125-D153 IonicContact NH2-OD1 3.84Å; R125-D153 PolarHBondContact NH2-OD1 2.84Å; R125-D153 IonicContact NH2-OD2 2.7Å; R125-D153 PolarHBondContact NH2-OD2 3.08Å; F141-D153 WeakPolarHBondContact CD2-O 3.2Å; G142-D153 PolarHBondContact N-O 2.87Å; G142-D153 VanDerWaalsContact N-O 3.12Å; M151-D153 WeakPolarHBondContact CB-OD1 3.26Å; D153-W155 PolarHBondContact OD2-NE1 2.85Å
154G97.9Very high96.9Very high1 Ų150 Ų501%0.0125%0.25CS..EExtended strand (participates in β ladder)trans-115.2139.6175.600000110.8L140 F167L140-G154 CarbonylContact O-C 3.52Å; L140-G154 WeakPolarHBondContact O-CA 3.34Å; G154-F167 PolarHBondContact O-N 3.45Å
155W98.4Very high96.9Very high34 Ų3458 Ų5813%0.12928%0.281CS..EExtended strand (participates in β ladder)trans-136.6142.3-179.6-68.879.7000111.6P122 F139 L140 D153 W164 E166P122-W155 HydrophobicContact CB-CD2 4Å; P122-W155 HydrophobicContact CB-CG 4.03Å; P122-W155 HydrophobicContact CG-CD2 4.35Å; P122-W155 HydrophobicContact CG-CG 4.27Å; F139-W155 CarbonylContact C-O 3.59Å; F139-W155 WeakPolarHBondContact CA-O 3.47Å; F139-W155 WeakPolarHBondContact CD2-O 3.48Å; L140-W155 HydrophobicContact CB-CB 4.35Å; L140-W155 PolarHBondContact N-O 2.86Å; L140-W155 PolarHBondContact O-N 2.98Å; D153-W155 PolarHBondContact OD2-NE1 2.85Å; W155-W164 HydrophobicContact CB-CE3 3.71Å; W155-W164 HydrophobicContact CB-CZ3 3.79Å; W155-W164 HydrophobicContact CE3-CB 4.06Å; W155-W164 HydrophobicContact CZ3-CB 4.36Å; W155-E166 HydrophobicContact CD2-CB 4.26Å; W155-E166 HydrophobicContact CE3-CB 4.12Å; W155-E166 HydrophobicContact CH2-CB 3.96Å; W155-E166 HydrophobicContact CZ2-CB 4.1Å; W155-E166 HydrophobicContact CZ2-CG 4.15Å; W155-E166 HydrophobicContact CZ3-CB 3.98Å
156L97.9Very high96.9Very high19 Ų1963.6 Ų63.610%0.09931%0.306CS..EExtended strand (participates in β ladder)trans-106.1129170.7-67.3168.9000109.4V133 T137 M138 F139 W164 R165 F167 M215V133-L156 HydrophobicContact CG2-CD2 4.02Å; T137-L156 HydrophobicContact CG2-CB 4.04Å; T137-L156 HydrophobicContact CG2-CD2 3.84Å; T137-L156 HydrophobicContact CG2-CG 4.44Å; M138-L156 CarbonylContact O-C 3.56Å; M138-L156 WeakPolarHBondContact O-CA 3.34Å; F139-L156 HydrophobicContact CB-CD2 3.95Å; F139-L156 HydrophobicContact CD2-CD2 3.86Å; F139-L156 HydrophobicContact CD2-CG 4.39Å; F139-L156 HydrophobicContact CG-CD2 4.37Å; L156-W164 CarbonylContact O-C 3.57Å; L156-W164 VanDerWaalsContact O-CA 3.31Å; L156-W164 WeakPolarHBondContact O-CA 3.46Å; L156-R165 PolarHBondContact N-O 3.17Å; L156-R165 PolarHBondContact O-N 2.82Å; L156-F167 HydrophobicContact CD1-CB 4.39Å; L156-F167 HydrophobicContact CD1-CD2 3.64Å; L156-F167 HydrophobicContact CD1-CE2 4.36Å; L156-F167 HydrophobicContact CD1-CG 4.33Å; L156-F167 HydrophobicContact CG-CB 4.19Å; L156-F167 HydrophobicContact CG-CD2 4.19Å; L156-F167 HydrophobicContact CG-CG 4.41Å; L156-M215 HydrophobicContact CD2-SD 4.38Å
157F98.3Very high97Very high0 Ų062.5 Ų62.50%030%0.297CS..EExtended strand (participates in β ladder)trans-109.7123.2169.3-173.5-109.1000110.2L102 I115 P117 T137 M138 V159 K162 K163 W164L102-F157 HydrophobicContact CD2-CD1 3.61Å; L102-F157 HydrophobicContact CD2-CD2 4.24Å; L102-F157 HydrophobicContact CD2-CE1 3.2Å; L102-F157 HydrophobicContact CD2-CE2 3.89Å; L102-F157 HydrophobicContact CD2-CG 4.1Å; L102-F157 HydrophobicContact CD2-CZ 3.36Å; I115-F157 HydrophobicContact CG2-CE1 4.38Å; I115-F157 HydrophobicContact CG2-CZ 3.79Å; P117-F157 HydrophobicContact CB-CE2 4.49Å; T137-F157 CarbonylContact C-O 3.57Å; T137-F157 VanDerWaalsContact CA-O 3.28Å; T137-F157 WeakPolarHBondContact CA-O 3.32Å; M138-F157 HydrophobicContact CE-CD1 3.8Å; M138-F157 PolarHBondContact N-O 2.99Å; M138-F157 PolarHBondContact O-N 3.2Å; F157-V159 HydrophobicContact CD1-CG1 3.89Å; F157-V159 HydrophobicContact CE1-CB 4.31Å; F157-V159 HydrophobicContact CE1-CG1 3.93Å; F157-K162 VanDerWaalsContact CE2-C 3.48Å; F157-K162 HydrophobicContact CZ-CB 4.18Å; F157-K163 WeakPolarHBondContact CA-O 3.41Å; F157-W164 HydrophobicContact CB-CD2 3.82Å; F157-W164 HydrophobicContact CB-CE3 3.58Å; F157-W164 HydrophobicContact CB-CH2 3.65Å; F157-W164 HydrophobicContact CB-CZ2 3.85Å; F157-W164 HydrophobicContact CB-CZ3 3.52Å; F157-W164 AromaticContact CD2-CD1 3.64Å; F157-W164 AromaticContact CD2-CD2 3.51Å; F157-W164 HydrophobicContact CD2-CD2 3.51Å; F157-W164 AromaticContact CD2-CE2 3.34Å; F157-W164 HydrophobicContact CD2-CE3 4.18Å; F157-W164 AromaticContact CD2-CG 3.69Å; F157-W164 HydrophobicContact CD2-CG 3.69Å; F157-W164 AromaticContact CD2-CZ2 3.9Å; F157-W164 HydrophobicContact CD2-CZ2 3.9Å; F157-W164 AromaticContact CD2-NE1 3.4Å; F157-W164 AromaticContact CE2-CD1 3.92Å; F157-W164 HydrophobicContact CE2-CD2 4.48Å; F157-W164 HydrophobicContact CE2-CG 4.38Å; F157-W164 AromaticContact CE2-NE1 3.69Å; F157-W164 HydrophobicContact CG-CD2 4.07Å; F157-W164 AromaticContact CG-CE2 3.86Å; F157-W164 HydrophobicContact CG-CE3 4.33Å; F157-W164 HydrophobicContact CG-CH2 4.27Å; F157-W164 AromaticContact CG-CZ2 3.96Å; F157-W164 HydrophobicContact CG-CZ2 3.96Å; F157-W164 HydrophobicContact CG-CZ3 4.45Å
158D97.6Very high97.1Very high34 Ų3466.2 Ų66.218%0.18231%0.311CS..EExtended strand (participates in β ladder)trans-96.1119.6170.6179.7-83.1000110S136 E160 T161 K162 K163S136-D158 WeakPolarHBondContact O-CA 3.31Å; S136-D158 PolarHBondContact OG-OD2 2.92Å; D158-E160 VanDerWaalsContact C-N 3.33Å; D158-E160 PolarHBondContact O-N 3.27Å; D158-E160 PolarHBondContact OD1-N 2.75Å; D158-E160 VanDerWaalsContact OD1-N 3.15Å; D158-T161 WeakPolarHBondContact CB-OG1 3.27Å; D158-T161 WeakPolarHBondContact OD1-CB 3.24Å; D158-T161 WeakPolarHBondContact OD1-CG2 3.47Å; D158-T161 PolarHBondContact OD1-N 2.88Å; D158-T161 PolarHBondContact OD1-OG1 2.72Å; D158-K162 WeakPolarHBondContact O-CA 3.3Å; D158-K162 PolarHBondContact O-N 3.38Å; D158-K163 PolarHBondContact N-O 2.8Å; D158-K163 PolarHBondContact O-N 2.77Å
159V96.6Very high97.2Very high26 Ų2664.8 Ų64.816%0.15830%0.3CS..THydrogen-bonded Turntrans-74.6-22.1-172.5-56.30000113.5L83 Y88 S136 M138 F157L83-V159 HydrophobicContact CD1-CG1 3.72Å; L83-V159 HydrophobicContact CD1-CG2 4.42Å; Y88-V159 HydrophobicContact CD1-CG1 4.33Å; Y88-V159 HydrophobicContact CE1-CB 4.16Å; Y88-V159 HydrophobicContact CE1-CG1 3.63Å; Y88-V159 HydrophobicContact CE2-CG1 4.42Å; S136-V159 VanDerWaalsContact O-CG2 3.31Å; S136-V159 WeakPolarHBondContact O-CG2 3.27Å; S136-V159 PolarHBondContact O-N 3.43Å; M138-V159 HydrophobicContact CE-CG1 4.12Å; F157-V159 HydrophobicContact CD1-CG1 3.89Å; F157-V159 HydrophobicContact CE1-CB 4.31Å; F157-V159 HydrophobicContact CE1-CG1 3.93Å
160E96.1Very high97.2Very high155 Ų15562.2 Ų62.272%0.72430%0.303SS*.THydrogen-bonded Turntrans-79.8-50.1-179.4-64.8-177.3174.900110.5D158 K162D158-E160 VanDerWaalsContact C-N 3.33Å; D158-E160 PolarHBondContact O-N 3.27Å; D158-E160 PolarHBondContact OD1-N 2.75Å; D158-E160 VanDerWaalsContact OD1-N 3.15Å; E160-K162 VanDerWaalsContact C-N 3.34Å
161T97.3Very high97.2Very high72 Ų7262.5 Ų62.544%0.44230%0.299SS..THydrogen-bonded Turntrans-81.7-15.6178.563.90000112.8D158 K163D158-T161 WeakPolarHBondContact CB-OG1 3.27Å; D158-T161 WeakPolarHBondContact OD1-CB 3.24Å; D158-T161 WeakPolarHBondContact OD1-CG2 3.47Å; D158-T161 PolarHBondContact OD1-N 2.88Å; D158-T161 PolarHBondContact OD1-OG1 2.72Å; T161-K163 PolarHBondContact O-N 3.13Å
162K97.4Very high97.1Very high97 Ų9767.9 Ų67.942%0.42232%0.324SS..THydrogen-bonded Turntrans5735.1-174.3-55.1176.9-178.1177.70112.7I115 P117 S118 F157 D158 E160I115-K162 HydrophobicContact CG2-CB 4.46Å; I115-K162 HydrophobicContact CG2-CD 4.2Å; I115-K162 HydrophobicContact CG2-CG 4.17Å; P117-K162 CarbonylContact C-O 3.52Å; P117-K162 WeakPolarHBondContact CA-O 3.48Å; S118-K162 PolarHBondContact N-O 2.99Å; F157-K162 VanDerWaalsContact CE2-C 3.48Å; F157-K162 HydrophobicContact CZ-CB 4.18Å; D158-K162 WeakPolarHBondContact O-CA 3.3Å; D158-K162 PolarHBondContact O-N 3.38Å; E160-K162 VanDerWaalsContact C-N 3.34Å
163K98.1Very high97Very high113 Ų11372.6 Ų72.649%0.49135%0.347SS..EExtended strand (participates in β ladder)trans-110.2134-177.8-68.3-178.7-178.3179.50111F157 D158 T161F157-K163 WeakPolarHBondContact CA-O 3.41Å; D158-K163 PolarHBondContact N-O 2.8Å; D158-K163 PolarHBondContact O-N 2.77Å; T161-K163 PolarHBondContact O-N 3.13Å
164W98.4Very high96.9Very high14 Ų1474.2 Ų74.25%0.05335%0.353CS..EExtended strand (participates in β ladder)trans-87.1143.4163.3-72.4104.6000110.1L102 S119 A120 A121 P122 L140 W155 L156 F157L102-W164 HydrophobicContact CD2-CZ2 4.4Å; S119-W164 PolarHBondContact OG-N 3.13Å; S119-W164 PolarHBondContact OG-O 3.47Å; A120-W164 WeakPolarHBondContact O-CB 3.35Å; A121-W164 HydrophobicContact CB-CG 4.49Å; P122-W164 HydrophobicContact CG-CD2 4.09Å; P122-W164 HydrophobicContact CG-CE3 4.13Å; P122-W164 HydrophobicContact CG-CH2 4.33Å; P122-W164 HydrophobicContact CG-CZ2 4.32Å; P122-W164 HydrophobicContact CG-CZ3 4.23Å; L140-W164 HydrophobicContact CB-CH2 4.21Å; L140-W164 HydrophobicContact CB-CZ3 3.96Å; L140-W164 HydrophobicContact CD1-CH2 3.84Å; L140-W164 HydrophobicContact CD1-CZ3 4.2Å; W155-W164 HydrophobicContact CB-CE3 3.71Å; W155-W164 HydrophobicContact CB-CZ3 3.79Å; W155-W164 HydrophobicContact CE3-CB 4.06Å; W155-W164 HydrophobicContact CZ3-CB 4.36Å; L156-W164 CarbonylContact O-C 3.57Å; L156-W164 VanDerWaalsContact O-CA 3.31Å; L156-W164 WeakPolarHBondContact O-CA 3.46Å; F157-W164 HydrophobicContact CB-CD2 3.82Å; F157-W164 HydrophobicContact CB-CE3 3.58Å; F157-W164 HydrophobicContact CB-CH2 3.65Å; F157-W164 HydrophobicContact CB-CZ2 3.85Å; F157-W164 HydrophobicContact CB-CZ3 3.52Å; F157-W164 AromaticContact CD2-CD1 3.64Å; F157-W164 AromaticContact CD2-CD2 3.51Å; F157-W164 HydrophobicContact CD2-CD2 3.51Å; F157-W164 AromaticContact CD2-CE2 3.34Å; F157-W164 HydrophobicContact CD2-CE3 4.18Å; F157-W164 AromaticContact CD2-CG 3.69Å; F157-W164 HydrophobicContact CD2-CG 3.69Å; F157-W164 AromaticContact CD2-CZ2 3.9Å; F157-W164 HydrophobicContact CD2-CZ2 3.9Å; F157-W164 AromaticContact CD2-NE1 3.4Å; F157-W164 AromaticContact CE2-CD1 3.92Å; F157-W164 HydrophobicContact CE2-CD2 4.48Å; F157-W164 HydrophobicContact CE2-CG 4.38Å; F157-W164 AromaticContact CE2-NE1 3.69Å; F157-W164 HydrophobicContact CG-CD2 4.07Å; F157-W164 AromaticContact CG-CE2 3.86Å; F157-W164 HydrophobicContact CG-CE3 4.33Å; F157-W164 HydrophobicContact CG-CH2 4.27Å; F157-W164 AromaticContact CG-CZ2 3.96Å; F157-W164 HydrophobicContact CG-CZ2 3.96Å; F157-W164 HydrophobicContact CG-CZ3 4.45Å
165R97.6Very high96.9Very high170 Ų17075.6 Ų75.664%0.64236%0.361SS*.EExtended strand (participates in β ladder)trans-140131.5169.5-177.518062.5168.4-2108.9L156L156-R165 PolarHBondContact N-O 3.17Å; L156-R165 PolarHBondContact O-N 2.82Å
166E97.3Very high96.8Very high119 Ų11974.5 Ų74.556%0.55636%0.357SS*.EExtended strand (participates in β ladder)trans-63.4138.5172.9-166.7169.2-170.300110W155W155-E166 HydrophobicContact CD2-CB 4.26Å; W155-E166 HydrophobicContact CE3-CB 4.12Å; W155-E166 HydrophobicContact CH2-CB 3.96Å; W155-E166 HydrophobicContact CZ2-CB 4.1Å; W155-E166 HydrophobicContact CZ2-CG 4.15Å; W155-E166 HydrophobicContact CZ3-CB 3.98Å
167F96.3Very high96.8Very high36 Ų3673.6 Ų73.616%0.15835%0.353CS..EExtended strand (participates in β ladder)trans-107.9118.2-176179.2-106000109.4F139 G154 L156 H169 F213 Q214 M215F139-F167 HydrophobicContact CD2-CD1 4.39Å; F139-F167 HydrophobicContact CE2-CB 4.06Å; F139-F167 AromaticContact CE2-CD1 3.58Å; F139-F167 HydrophobicContact CE2-CD1 3.58Å; F139-F167 HydrophobicContact CE2-CE1 4.33Å; F139-F167 HydrophobicContact CE2-CG 4.02Å; F139-F167 HydrophobicContact CZ-CD1 4.12Å; G154-F167 PolarHBondContact O-N 3.45Å; L156-F167 HydrophobicContact CD1-CB 4.39Å; L156-F167 HydrophobicContact CD1-CD2 3.64Å; L156-F167 HydrophobicContact CD1-CE2 4.36Å; L156-F167 HydrophobicContact CD1-CG 4.33Å; L156-F167 HydrophobicContact CG-CB 4.19Å; L156-F167 HydrophobicContact CG-CD2 4.19Å; L156-F167 HydrophobicContact CG-CG 4.41Å; F167-H169 HydrophobicContact CD1-CB 4.11Å; F167-H169 HydrophobicContact CE1-CB 3.95Å; F167-H169 PolarHBondContact O-CD2 2.8Å; F167-H169 VanDerWaalsContact O-CD2 3.25Å; F167-F213 HydrophobicContact CE1-CB 4.5Å; F167-F213 HydrophobicContact CE1-CD1 4.27Å; F167-Q214 WeakPolarHBondContact CZ-O 3.21Å; F167-M215 HydrophobicContact CE1-CE 4.45Å; F167-M215 HydrophobicContact CE1-SD 4.27Å; F167-M215 HydrophobicContact CE2-SD 4.48Å; F167-M215 HydrophobicContact CZ-SD 4.11Å
168E95.8Very high96.6Very high173 Ų17380.2 Ų80.281%0.80838%0.377SS*.  trans-73.9129.5176.6-66.3-178.1-177.700110.9
169H95.5Very high96.6Very high19 Ų1979.1 Ų79.19%0.08837%0.371CS..  trans-150.5161.517966.483.2000110.8F141 S152 F167 Y171 F213F141-H169 AromaticContact CE2-CE1 3.78Å; F141-H169 AromaticContact CE2-NE2 3.89Å; S152-H169 PolarHBondContact O-CE1 3.41Å; S152-H169 PolarHBondContact O-NE2 3.23Å; F167-H169 HydrophobicContact CD1-CB 4.11Å; F167-H169 HydrophobicContact CE1-CB 3.95Å; F167-H169 PolarHBondContact O-CD2 2.8Å; F167-H169 VanDerWaalsContact O-CD2 3.25Å; H169-Y171 VanDerWaalsContact CE1-C 3.43Å; H169-Y171 WeakPolarHBondContact ND1-CA 3.29Å; H169-Y171 WeakPolarHBondContact ND1-CB 3.36Å; H169-Y171 AromaticContact ND1-CD2 3.89Å; H169-Y171 PolarHBondContact ND1-N 3.23Å; H169-Y171 PolarHBondContact O-N 2.73Å; H169-Y171 VanDerWaalsContact O-N 3.15Å; H169-F213 HydrophobicContact CB-CD1 3.81Å; H169-F213 HydrophobicContact CB-CE1 3.97Å; H169-F213 AromaticContact CD2-CE1 3.85Å; H169-F213 AromaticContact CE1-CE1 3.84Å; H169-F213 AromaticContact CG-CD1 3.86Å; H169-F213 AromaticContact CG-CE1 3.51Å; H169-F213 AromaticContact ND1-CE1 3.49Å; H169-F213 WeakPolarHBondContact ND1-CE1 3.44Å
170P95.6Very high96.7Very high103 Ų10382.1 Ų82.167%0.66939%0.39SS*.THydrogen-bonded Turntrans-81.813.6-173.534.1-37.8000114.4
171Y96.7Very high96.7Very high48 Ų4876 Ų7619%0.18837%0.366CS..THydrogen-bonded Turntrans-118.826.4-169.7-48.1-60000112.9H169 D173 K174 L211 V212 F213H169-Y171 VanDerWaalsContact CE1-C 3.43Å; H169-Y171 WeakPolarHBondContact ND1-CA 3.29Å; H169-Y171 WeakPolarHBondContact ND1-CB 3.36Å; H169-Y171 AromaticContact ND1-CD2 3.89Å; H169-Y171 PolarHBondContact ND1-N 3.23Å; H169-Y171 PolarHBondContact O-N 2.73Å; H169-Y171 VanDerWaalsContact O-N 3.15Å; Y171-D173 PolarHBondContact O-N 3.21Å; Y171-K174 HydrophobicContact CD1-CD 4.24Å; Y171-K174 PolarHBondContact O-N 3.36Å; Y171-L211 HydrophobicContact CD1-CD2 4.08Å; Y171-L211 HydrophobicContact CD2-CB 4.03Å; Y171-L211 HydrophobicContact CE1-CD2 4.26Å; Y171-L211 HydrophobicContact CE2-CB 3.96Å; Y171-L211 HydrophobicContact CG-CB 4.37Å; Y171-L211 HydrophobicContact CG-CD1 4.4Å; Y171-L211 HydrophobicContact CG-CD2 4.36Å; Y171-V212 WeakPolarHBondContact CE2-O 3.18Å; Y171-V212 PolarHBondContact OH-N 3.03Å; Y171-V212 PolarHBondContact OH-O 3.27Å; Y171-V212 VanDerWaalsContact OH-O 3.08Å; Y171-F213 HydrophobicContact CD2-CD1 4.03Å; Y171-F213 HydrophobicContact CD2-CD2 4.5Å; Y171-F213 AromaticContact CD2-CE1 3.6Å; Y171-F213 HydrophobicContact CD2-CE1 3.6Å; Y171-F213 HydrophobicContact CD2-CE2 4.08Å; Y171-F213 HydrophobicContact CD2-CG 4.45Å; Y171-F213 AromaticContact CD2-CZ 3.58Å; Y171-F213 HydrophobicContact CD2-CZ 3.58Å; Y171-F213 HydrophobicContact CE2-CD1 4.36Å; Y171-F213 HydrophobicContact CE2-CD2 4.43Å; Y171-F213 HydrophobicContact CE2-CE1 4.32Å; Y171-F213 HydrophobicContact CE2-CE2 4.35Å; Y171-F213 HydrophobicContact CE2-CG 4.4Å; Y171-F213 HydrophobicContact CE2-CZ 4.27Å; Y171-F213 HydrophobicContact CG-CZ 4.45Å
172Q94.4Very high96.6Very high131 Ų13176 Ų7661%0.61237%0.368SS*.THydrogen-bonded Turntrans-64.1-20.8-177.1-61.4-168.216.800113.1S152S152-Q172 WeakPolarHBondContact CB-O 3.39Å; S152-Q172 PolarHBondContact OG-O 2.84Å
173D95.3Very high96.3Very high128 Ų12874.1 Ų74.168%0.68438%0.376SS*.THydrogen-bonded Turntrans-92.23.1176.565.1-33.7000113.2Y171 P175Y171-D173 PolarHBondContact O-N 3.21Å; D173-P175 VanDerWaalsContact C-CD 3.47Å; D173-P175 WeakPolarHBondContact O-CD 3.34Å
174K96.9Very high95.8Very high66 Ų6670 Ų7029%0.28737%0.365SS..  trans-11774.5-176.1-66.3-166.8170.9-161.60111.9Y171 D209 L211Y171-K174 HydrophobicContact CD1-CD 4.24Å; Y171-K174 PolarHBondContact O-N 3.36Å; K174-D209 IonicContact NZ-OD2 2.84Å; K174-D209 PolarHBondContact NZ-OD2 2.9Å; K174-L211 HydrophobicContact CB-CD1 4.22Å; K174-L211 HydrophobicContact CD-CD2 3.52Å
175P97.2Very high94.8Very high30 Ų3080.4 Ų80.420%0.19541%0.405CS..  trans-63.8146.2176.927.9-34.5000110.9P150 M151 D173 C196P150-P175 HydrophobicContact CB-CB 3.79Å; P150-P175 HydrophobicContact CB-CG 4.3Å; M151-P175 CarbonylContact O-C 3.58Å; M151-P175 WeakPolarHBondContact O-CA 3.31Å; M151-P175 WeakPolarHBondContact O-CB 3.34Å; D173-P175 VanDerWaalsContact C-CD 3.47Å; D173-P175 WeakPolarHBondContact O-CD 3.34Å; P175-C196 HydrophobicContact CG-CB 4.18Å; P175-C196 WeakPolarHBondContact CG-O 3.39Å; P175-C196 WeakPolarHBondContact O-CA 3.5Å; P175-C196 WeakPolarHBondContact O-CB 3.35Å
176R97.3Very high93.9Very high12 Ų1274.2 Ų74.25%0.04538%0.384CS..  trans-141.9126.9178-65-66.8-177.5-87.75.3109.7F141 G143 M151 H179 V191 G193 S195 C207 D209 L211F141-R176 HydrophobicContact CE1-CB 3.88Å; F141-R176 HydrophobicContact CE1-CG 3.92Å; G143-R176 PolarHBondContact N-O 3.23Å; M151-R176 PolarHBondContact O-N 3.24Å; R176-H179 HydrophobicContact CB-CB 4.08Å; R176-H179 VanDerWaalsContact CB-ND1 3.33Å; R176-H179 WeakPolarHBondContact CB-ND1 3.21Å; R176-H179 PolarHBondContact O-CE1 3.19Å; R176-H179 VanDerWaalsContact O-CE1 3.24Å; R176-H179 PolarHBondContact O-ND1 2.82Å; R176-V191 HydrophobicContact CG-CG1 4.42Å; R176-G193 WeakPolarHBondContact CD-O 3.45Å; R176-S195 CarbonylContact C-O 3.49Å; R176-S195 WeakPolarHBondContact CA-O 3.33Å; R176-C207 PolarHBondContact NE-SG 3.31Å; R176-D209 IonicContact CZ-OD1 4Å; R176-D209 IonicContact NE-OD1 2.9Å; R176-D209 VanDerWaalsContact NH2-CG 3.34Å; R176-D209 IonicContact NH2-OD1 2.8Å; R176-D209 PolarHBondContact NH2-OD1 3.24Å; R176-D209 IonicContact NH2-OD2 3.38Å; R176-D209 PolarHBondContact NH2-OD2 3.2Å; R176-L211 HydrophobicContact CG-CD1 4.05Å
177L96.4Very high93.2Very high0 Ų071.8 Ų71.80%038%0.38CS..BIsolated β-bridgetrans-125.3149.316562.3111.2000110.4W127 L144 P150 H179 G194 S195 D197 I199W127-L177 HydrophobicContact CB-CB 4.16Å; W127-L177 HydrophobicContact CD2-CD1 4.34Å; W127-L177 HydrophobicContact CE3-CD1 3.58Å; W127-L177 HydrophobicContact CZ3-CD1 3.97Å; L144-L177 HydrophobicContact CB-CB 4.47Å; L144-L177 HydrophobicContact CB-CD2 4.42Å; L144-L177 HydrophobicContact CD1-CD2 4.09Å; P150-L177 HydrophobicContact CB-CD2 3.92Å; P150-L177 HydrophobicContact CG-CD2 4.02Å; L177-H179 PolarHBondContact O-N 2.7Å; L177-H179 VanDerWaalsContact O-N 3.17Å; L177-G194 CarbonylContact O-C 3.49Å; L177-G194 WeakPolarHBondContact O-CA 3.33Å; L177-S195 PolarHBondContact N-O 3.03Å; L177-S195 PolarHBondContact O-N 3Å; L177-D197 VanDerWaalsContact CD2-O 3.29Å; L177-D197 WeakPolarHBondContact CD2-O 3.49Å; L177-I199 HydrophobicContact CD1-CB 4.39Å; L177-I199 HydrophobicContact CD1-CG2 3.95Å
178W96Very high92.9Very high138 Ų13871 Ų7152%0.52338%0.378SS..SBendtrans58.727.7-177.9-157-5.8000112.8F2 W127 I199F2-W178 AromaticContact CE1-CD2 3.92Å; F2-W178 HydrophobicContact CE1-CD2 3.92Å; F2-W178 AromaticContact CE1-CE2 3.35Å; F2-W178 HydrophobicContact CE1-CE3 4.44Å; F2-W178 HydrophobicContact CE1-CG 4.48Å; F2-W178 AromaticContact CE1-CH2 3.99Å; F2-W178 HydrophobicContact CE1-CH2 3.99Å; F2-W178 AromaticContact CE1-CZ2 3.4Å; F2-W178 HydrophobicContact CE1-CZ2 3.4Å; F2-W178 HydrophobicContact CE1-CZ3 4.47Å; F2-W178 AromaticContact CE1-NE1 3.61Å; F2-W178 HydrophobicContact CZ-CD2 4.45Å; F2-W178 AromaticContact CZ-CE2 3.94Å; F2-W178 AromaticContact CZ-CH2 3.68Å; F2-W178 HydrophobicContact CZ-CH2 3.68Å; F2-W178 AromaticContact CZ-CZ2 3.53Å; F2-W178 HydrophobicContact CZ-CZ2 3.53Å; F2-W178 HydrophobicContact CZ-CZ3 4.21Å; W127-W178 HydrophobicContact CB-CB 4.21Å; W127-W178 HydrophobicContact CG-CB 4.26Å; W127-W178 PolarHBondContact O-N 3.06Å; W178-I199 HydrophobicContact CE3-CD1 4.13Å; W178-I199 HydrophobicContact CZ3-CD1 4.23Å
179H97.1Very high93Very high11 Ų1162.8 Ų62.85%0.05134%0.34CS..  trans-82.4170.7172.560.3-85.3000110.3T129 F141 R176 L177 V191 G193T129-H179 WeakPolarHBondContact CG2-CD2 3.37Å; T129-H179 VanDerWaalsContact CG2-NE2 3.31Å; T129-H179 WeakPolarHBondContact CG2-NE2 3.32Å; T129-H179 WeakPolarHBondContact CG2-O 3.11Å; T129-H179 PolarHBondContact OG1-NE2 2.85Å; F141-H179 AromaticContact CD1-CE1 3.92Å; F141-H179 AromaticContact CD1-NE2 3.57Å; F141-H179 PolarHBondContact O-CE1 3.21Å; F141-H179 VanDerWaalsContact O-CE1 3.23Å; F141-H179 PolarHBondContact O-NE2 2.92Å; R176-H179 HydrophobicContact CB-CB 4.08Å; R176-H179 VanDerWaalsContact CB-ND1 3.33Å; R176-H179 WeakPolarHBondContact CB-ND1 3.21Å; R176-H179 PolarHBondContact O-CE1 3.19Å; R176-H179 VanDerWaalsContact O-CE1 3.24Å; R176-H179 PolarHBondContact O-ND1 2.82Å; L177-H179 PolarHBondContact O-N 2.7Å; L177-H179 VanDerWaalsContact O-N 3.17Å; H179-V191 HydrophobicContact CB-CG1 4.07Å; H179-V191 VanDerWaalsContact CD2-CG1 3.42Å; H179-V191 WeakPolarHBondContact CD2-CG1 3.3Å; H179-G193 WeakPolarHBondContact CB-O 3.34Å
180T97.3Very high93Very high90 Ų9063.9 Ų63.955%0.55235%0.348SS*.EExtended strand (participates in β ladder)trans-108.9151.1170.457.80000109.7V191 F192T180-V191 CarbonylContact O-C 3.54Å; T180-V191 VanDerWaalsContact O-CA 3.27Å; T180-V191 WeakPolarHBondContact O-CA 3.36Å; T180-F192 PolarHBondContact N-O 2.89Å; T180-F192 PolarHBondContact O-N 2.81Å; T180-F192 PolarHBondContact OG1-O 2.87Å; T180-F192 VanDerWaalsContact OG1-O 3.13Å
181A97.1Very high93.1Very high26 Ų2659 Ų5922%0.21532%0.316CS..EExtended strand (participates in β ladder)trans-134.1141.6173.400000109.6T129 T131 V189 V190 V191T129-A181 HydrophobicContact CG2-CB 3.82Å; T129-A181 WeakPolarHBondContact OG1-CB 3.18Å; T131-A181 WeakPolarHBondContact OG1-CB 3.22Å; A181-V189 HydrophobicContact CB-CG1 4.02Å; A181-V190 CarbonylContact C-O 3.5Å; A181-V190 VanDerWaalsContact CA-O 3.29Å; A181-V190 WeakPolarHBondContact CA-O 3.48Å; A181-V191 HydrophobicContact CB-CG2 3.99Å
182C95Very high93.2Very high73 Ų7362 Ų6249%0.49333%0.33SS..EExtended strand (participates in β ladder)trans-142.2150.3174.664.50000111.7G184 V189 V190C182-G184 PolarHBondContact O-N 3.12Å; C182-V189 WeakPolarHBondContact O-CA 3.43Å; C182-V190 PolarHBondContact N-O 3.18Å; C182-V190 PolarHBondContact O-N 3.06Å
183G92.1Very high93.3Very high56 Ų5656.2 Ų56.258%0.57731%0.305SS*.EExtended strand (participates in β ladder)trans-66.6127170.900000110.8
184G85.8Confident93.3Very high27 Ų2751 Ų5128%0.27828%0.282SS..  trans-82.9167.117200000112.2C182 D186 D188C182-G184 PolarHBondContact O-N 3.12Å; G184-D186 VanDerWaalsContact C-N 3.26Å; G184-D186 PolarHBondContact O-N 3.02Å; G184-D188 PolarHBondContact N-O 3.2Å
185R77.3Confident93.2Very high232 Ų23247.9 Ų47.988%0.87527%0.268SS*.THydrogen-bonded Turntrans-66.7-27.6-179.1-172.5176.4-176.9-165.8-1.9113.6
186D78.8Confident93Very high40 Ų4048 Ų4821%0.21427%0.27CS..THydrogen-bonded Turntrans-102.628-172.8-57.3-45.7000112.1G184 D188 R222G184-D186 VanDerWaalsContact C-N 3.26Å; G184-D186 PolarHBondContact O-N 3.02Å; D186-D188 PolarHBondContact O-N 3.19Å; D186-R222 IonicContact OD2-CZ 2.64Å; D186-R222 IonicContact OD2-NE 3.79Å; D186-R222 IonicContact OD2-NH1 2.64Å; D186-R222 IonicContact OD2-NH2 3.82Å; D186-R222 PolarHBondContact OD2-NH2 2.86Å
187S82.8Confident92.7Very high68 Ų6850.4 Ų50.448%0.47628%0.283SS..SBendtrans61.427.4-173.5-52.60000113.7M215S187-M215 VanDerWaalsContact O-CB 3.26Å; S187-M215 WeakPolarHBondContact O-CB 3.29Å; S187-M215 PolarHBondContact O-N 2.99Å
188D91.6Very high92.3Very high20 Ų2053.3 Ų53.311%0.10730%0.295CS..EExtended strand (participates in β ladder)trans-89.9162.8171.1-60.6-35.1000110.4G184 D186 V212 F213 Q214G184-D188 PolarHBondContact N-O 3.2Å; D186-D188 PolarHBondContact O-N 3.19Å; D188-V212 HydrophobicContact CB-CG1 3.92Å; D188-F213 CarbonylContact C-O 3.58Å; D188-F213 VanDerWaalsContact CA-O 3.24Å; D188-F213 WeakPolarHBondContact CA-O 3.29Å; D188-Q214 WeakPolarHBondContact OD1-CA 3.05Å
189V96.4Very high91.6Very high1 Ų148 Ų481%0.00628%0.276CS..EExtended strand (participates in β ladder)trans-111126.3161.5176.30000108.5T131 V133 F139 A181 C182 V191 F213 M215T131-V189 HydrophobicContact CG2-CG1 4.43Å; T131-V189 HydrophobicContact CG2-CG2 4.06Å; V133-V189 HydrophobicContact CG1-CG2 3.49Å; V133-V189 VanDerWaalsContact CG1-CG2 3.49Å; F139-V189 HydrophobicContact CD1-CB 4.22Å; F139-V189 HydrophobicContact CD1-CG1 4.15Å; F139-V189 HydrophobicContact CD1-CG2 4.16Å; F139-V189 HydrophobicContact CE1-CG1 4.47Å; A181-V189 HydrophobicContact CB-CG1 4.02Å; C182-V189 WeakPolarHBondContact O-CA 3.43Å; V189-V191 HydrophobicContact CG1-CG2 4.41Å; V189-F213 HydrophobicContact CB-CB 4.39Å; V189-F213 PolarHBondContact N-O 2.97Å; V189-F213 PolarHBondContact O-N 2.86Å; V189-M215 HydrophobicContact CB-CE 3.58Å; V189-M215 HydrophobicContact CG2-CE 3.48Å; V189-M215 VanDerWaalsContact CG2-CE 3.48Å; V189-M215 HydrophobicContact CG2-CG 3.96Å; V189-M215 HydrophobicContact CG2-SD 4.47Å
190V96.7Very high90.9Very high42 Ų4253.1 Ų53.126%0.25530%0.304SS..EExtended strand (participates in β ladder)trans-100.7117.6175.5-175.80000108.3A181 C182 A210 L211 V212A181-V190 CarbonylContact C-O 3.5Å; A181-V190 VanDerWaalsContact CA-O 3.29Å; A181-V190 WeakPolarHBondContact CA-O 3.48Å; C182-V190 PolarHBondContact N-O 3.18Å; C182-V190 PolarHBondContact O-N 3.06Å; V190-A210 HydrophobicContact CG1-CB 4.26Å; V190-L211 WeakPolarHBondContact CA-O 3.34Å; V190-V212 HydrophobicContact CG2-CG2 4.45Å
191V97.9Very high90Very high1 Ų155.6 Ų55.61%0.00631%0.313CS..EExtended strand (participates in β ladder)trans-99.1132.4171.7167.50000108.8F141 R176 H179 T180 A181 V189 A210 L211 F213F141-V191 HydrophobicContact CD1-CB 4.48Å; F141-V191 HydrophobicContact CD1-CG1 4.13Å; F141-V191 HydrophobicContact CD1-CG2 3.8Å; F141-V191 HydrophobicContact CE1-CG1 4.09Å; F141-V191 HydrophobicContact CE1-CG2 4.39Å; F141-V191 HydrophobicContact CG-CG2 4.47Å; R176-V191 HydrophobicContact CG-CG1 4.42Å; H179-V191 HydrophobicContact CB-CG1 4.07Å; H179-V191 VanDerWaalsContact CD2-CG1 3.42Å; H179-V191 WeakPolarHBondContact CD2-CG1 3.3Å; T180-V191 CarbonylContact O-C 3.54Å; T180-V191 VanDerWaalsContact O-CA 3.27Å; T180-V191 WeakPolarHBondContact O-CA 3.36Å; A181-V191 HydrophobicContact CB-CG2 3.99Å; V189-V191 HydrophobicContact CG1-CG2 4.41Å; V191-A210 CarbonylContact O-C 3.59Å; V191-A210 VanDerWaalsContact O-CA 3.24Å; V191-A210 WeakPolarHBondContact O-CA 3.47Å; V191-L211 HydrophobicContact CB-CB 4.2Å; V191-L211 HydrophobicContact CG1-CD1 4.48Å; V191-L211 PolarHBondContact N-O 3.34Å; V191-L211 PolarHBondContact O-N 3.13Å; V191-F213 HydrophobicContact CB-CE2 3.97Å; V191-F213 HydrophobicContact CG2-CD2 4.07Å; V191-F213 HydrophobicContact CG2-CE2 3.59Å
192F97.4Very high89.1Confident110 Ų11057.1 Ų57.148%0.48232%0.319SS..EExtended strand (participates in β ladder)trans-136.3141.3179.8-179.6-98.5000111.7T180 N208 A210T180-F192 PolarHBondContact N-O 2.89Å; T180-F192 PolarHBondContact O-N 2.81Å; T180-F192 PolarHBondContact OG1-O 2.87Å; T180-F192 VanDerWaalsContact OG1-O 3.13Å; F192-N208 VanDerWaalsContact CE2-O 3.29Å; F192-N208 WeakPolarHBondContact CE2-O 3.4Å; F192-A210 HydrophobicContact CD2-CB 4.33Å
193G96.1Very high88.4Confident9 Ų958.9 Ų58.99%0.09332%0.324CS..  trans74.6-150.3172.300000113.8R176 H179 C207R176-G193 WeakPolarHBondContact CD-O 3.45Å; H179-G193 WeakPolarHBondContact CB-O 3.34Å; G193-C207 VanDerWaalsContact CA-O 3.31Å; G193-C207 WeakPolarHBondContact CA-O 3.5Å
194G95.5Very high88.1Confident18 Ų1861.9 Ų61.919%0.18633%0.331CS..  trans80.1-168.5-176.700000113L177 C207L177-G194 CarbonylContact O-C 3.49Å; L177-G194 WeakPolarHBondContact O-CA 3.33Å; G194-C207 PolarHBondContact O-N 2.81Å
195S94.8Very high88.1Confident1 Ų161 Ų611%0.00732%0.322CS..BIsolated β-bridgetrans-120.3145.8177-177.20000111.2R176 L177 D197 G205R176-S195 CarbonylContact C-O 3.49Å; R176-S195 WeakPolarHBondContact CA-O 3.33Å; L177-S195 PolarHBondContact N-O 3.03Å; L177-S195 PolarHBondContact O-N 3Å; S195-D197 PolarHBondContact OG-N 2.82Å; S195-D197 PolarHBondContact OG-O 3.2Å; S195-D197 VanDerWaalsContact OG-O 3.13Å; S195-G205 CarbonylContact C-O 3.48Å; S195-G205 VanDerWaalsContact CA-O 3.29Å; S195-G205 WeakPolarHBondContact CA-O 3.38Å; S195-G205 PolarHBondContact OG-O 2.96Å
196C93.4Very high88.8Confident34 Ų3455 Ų5523%0.2330%0.303CS..SBendtrans-87.6-13.817161.70000113.4P150 P175 G205P150-C196 WeakPolarHBondContact CB-O 3.34Å; P175-C196 HydrophobicContact CG-CB 4.18Å; P175-C196 WeakPolarHBondContact CG-O 3.39Å; P175-C196 WeakPolarHBondContact O-CA 3.5Å; P175-C196 WeakPolarHBondContact O-CB 3.35Å; C196-G205 PolarHBondContact N-O 3.31Å; C196-G205 PolarHBondContact SG-O 3.24Å
197D91.6Very high89.5Confident61 Ų6154.2 Ų54.233%0.32630%0.301SS..SBendtrans-114.7164.9-177.3-61.6-40.3000111.6L177 S195 I199 V202 G205L177-D197 VanDerWaalsContact CD2-O 3.29Å; L177-D197 WeakPolarHBondContact CD2-O 3.49Å; S195-D197 PolarHBondContact OG-N 2.82Å; S195-D197 PolarHBondContact OG-O 3.2Å; S195-D197 VanDerWaalsContact OG-O 3.13Å; D197-I199 PolarHBondContact O-N 3.15Å; D197-V202 HydrophobicContact CB-CB 4.22Å; D197-V202 HydrophobicContact CB-CG1 4.37Å; D197-G205 VanDerWaalsContact OD2-CA 3.29Å; D197-G205 WeakPolarHBondContact OD2-CA 3.39Å
198Y88.1Confident90.1Very high62 Ų6257.6 Ų57.624%0.24331%0.314CS..  trans-67.695.4172.4-179.7-144.6000110.4W127 L144 C148 L200 L201 V202W127-Y198 HydrophobicContact CZ3-CE2 4.46Å; L144-Y198 HydrophobicContact CD1-CD2 4Å; L144-Y198 HydrophobicContact CD2-CD2 3.55Å; L144-Y198 HydrophobicContact CD2-CE2 3.49Å; L144-Y198 VanDerWaalsContact CD2-CE2 3.49Å; L144-Y198 HydrophobicContact CG-CD2 4.47Å; C148-Y198 HydrophobicContact CB-CD1 4.44Å; C148-Y198 HydrophobicContact CB-CE1 4.28Å; Y198-L200 HydrophobicContact CD2-CB 4.37Å; Y198-L200 HydrophobicContact CE1-CB 4.25Å; Y198-L200 HydrophobicContact CE2-CB 3.74Å; Y198-L200 HydrophobicContact CE2-CD1 3.89Å; Y198-L200 HydrophobicContact CE2-CG 3.89Å; Y198-L200 PolarHBondContact O-N 3.36Å; Y198-L200 WeakPolarHBondContact OH-CD1 3.08Å; Y198-L201 HydrophobicContact CD1-CB 3.63Å; Y198-L201 HydrophobicContact CE1-CB 4.19Å; Y198-L201 HydrophobicContact CG-CB 4.35Å; Y198-L201 PolarHBondContact O-N 2.68Å; Y198-V202 PolarHBondContact O-N 2.84Å
199I81.4Confident90.2Very high25 Ų2559 Ų5913%0.12832%0.321CS..THydrogen-bonded Turntrans-55.1-28.7-171.1-166.4166.3000114.9W127 L177 W178 D197 L201 V202W127-I199 HydrophobicContact CH2-CG2 4.15Å; W127-I199 HydrophobicContact CZ3-CG2 4.12Å; L177-I199 HydrophobicContact CD1-CB 4.39Å; L177-I199 HydrophobicContact CD1-CG2 3.95Å; W178-I199 HydrophobicContact CE3-CD1 4.13Å; W178-I199 HydrophobicContact CZ3-CD1 4.23Å; D197-I199 PolarHBondContact O-N 3.15Å; I199-L201 PolarHBondContact O-N 2.6Å; I199-V202 WeakPolarHBondContact CA-O 3.39Å
200L80.9Confident90.2Very high120 Ų12061.5 Ų61.563%0.62834%0.343SS*.THydrogen-bonded Turntrans-75.6-14.9178.4-60-179000113.1W127 Y198W127-L200 HydrophobicContact CH2-CD1 3.96Å; W127-L200 HydrophobicContact CH2-CD2 4.48Å; W127-L200 HydrophobicContact CH2-CG 4.05Å; Y198-L200 HydrophobicContact CD2-CB 4.37Å; Y198-L200 HydrophobicContact CE1-CB 4.25Å; Y198-L200 HydrophobicContact CE2-CB 3.74Å; Y198-L200 HydrophobicContact CE2-CD1 3.89Å; Y198-L200 HydrophobicContact CE2-CG 3.89Å; Y198-L200 PolarHBondContact O-N 3.36Å; Y198-L200 WeakPolarHBondContact OH-CD1 3.08Å
201L78.6Confident90.1Very high142 Ų14259.6 Ų59.674%0.74333%0.331SS*.THydrogen-bonded Turntrans-109-36.4176.4-17070000111.8Y198 I199Y198-L201 HydrophobicContact CD1-CB 3.63Å; Y198-L201 HydrophobicContact CE1-CB 4.19Å; Y198-L201 HydrophobicContact CG-CB 4.35Å; Y198-L201 PolarHBondContact O-N 2.68Å; I199-L201 PolarHBondContact O-N 2.6Å
202V78.2Confident90Very high58 Ų5862.5 Ų62.535%0.35235%0.349SS..  trans-136.1108-174.9-176.40000109.7D197 Y198 I199 T204D197-V202 HydrophobicContact CB-CB 4.22Å; D197-V202 HydrophobicContact CB-CG1 4.37Å; Y198-V202 PolarHBondContact O-N 2.84Å; I199-V202 WeakPolarHBondContact CA-O 3.39Å; V202-T204 WeakPolarHBondContact CG1-OG1 3.41Å; V202-T204 PolarHBondContact O-N 3.05Å
203D81Confident89.9Confident109 Ų10957.4 Ų57.458%0.58333%0.326SS*.THydrogen-bonded Turntrans-98.536.1-175.9-164.627.8000113.3H206D203-H206 IonicContact OD1-CD2 3.76Å; D203-H206 IonicContact OD1-CE1 2.82Å; D203-H206 PolarHBondContact OD1-CE1 3.16Å; D203-H206 IonicContact OD1-NE2 3.65Å; D203-H206 PolarHBondContact OD1-NE2 3Å
204T85.1Confident89.7Confident119 Ų11961.1 Ų61.173%0.7334%0.341SS*.THydrogen-bonded Turntrans-120.5-15.7-179.255.80000113.9V202 H206V202-T204 WeakPolarHBondContact CG1-OG1 3.41Å; V202-T204 PolarHBondContact O-N 3.05Å; T204-H206 PolarHBondContact O-N 3.38Å
205G87Confident89.5Confident9 Ų961 Ų619%0.09334%0.336CS..  trans-77.423.4-176.400000116.1S195 C196 D197 C207S195-G205 CarbonylContact C-O 3.48Å; S195-G205 VanDerWaalsContact CA-O 3.29Å; S195-G205 WeakPolarHBondContact CA-O 3.38Å; S195-G205 PolarHBondContact OG-O 2.96Å; C196-G205 PolarHBondContact N-O 3.31Å; C196-G205 PolarHBondContact SG-O 3.24Å; D197-G205 VanDerWaalsContact OD2-CA 3.29Å; D197-G205 WeakPolarHBondContact OD2-CA 3.39Å; G205-C207 PolarHBondContact O-N 2.84Å
206H92.6Very high89.1Confident105 Ų10566.1 Ų66.149%0.48636%0.36SS..BIsolated β-bridgetrans-67.9128.2-177.1-66.3-77.1000111.8D203 T204D203-H206 IonicContact OD1-CD2 3.76Å; D203-H206 IonicContact OD1-CE1 2.82Å; D203-H206 PolarHBondContact OD1-CE1 3.16Å; D203-H206 IonicContact OD1-NE2 3.65Å; D203-H206 PolarHBondContact OD1-NE2 3Å; T204-H206 PolarHBondContact O-N 3.38Å
207C93.2Very high88.7Confident24 Ų2469.5 Ų69.516%0.16238%0.381CS..  trans-96.9143.6-179-61.30000110.5R176 G193 G194 G205R176-C207 PolarHBondContact NE-SG 3.31Å; G193-C207 VanDerWaalsContact CA-O 3.31Å; G193-C207 WeakPolarHBondContact CA-O 3.5Å; G194-C207 PolarHBondContact O-N 2.81Å; G205-C207 PolarHBondContact O-N 2.84Å
208N94.3Very high88.4Confident139 Ų13969 Ų6974%0.74338%0.377SS*.  trans-128.46.6174.367.8-4.2000112.7F192F192-N208 VanDerWaalsContact CE2-O 3.29Å; F192-N208 WeakPolarHBondContact CE2-O 3.4Å
209D94.3Very high88.3Confident49 Ų4969.3 Ų69.326%0.26239%0.387SS..  trans-86.4164.2174.667.3-27.4000111.5K174 R176K174-D209 IonicContact NZ-OD2 2.84Å; K174-D209 PolarHBondContact NZ-OD2 2.9Å; R176-D209 IonicContact CZ-OD1 4Å; R176-D209 IonicContact NE-OD1 2.9Å; R176-D209 VanDerWaalsContact NH2-CG 3.34Å; R176-D209 IonicContact NH2-OD1 2.8Å; R176-D209 PolarHBondContact NH2-OD1 3.24Å; R176-D209 IonicContact NH2-OD2 3.38Å; R176-D209 PolarHBondContact NH2-OD2 3.2Å
210A95.4Very high88.6Confident55 Ų5574.4 Ų74.446%0.45541%0.413SS..EExtended strand (participates in β ladder)trans-108.8135.6172.600000109.9V190 V191 F192V190-A210 HydrophobicContact CG1-CB 4.26Å; V191-A210 CarbonylContact O-C 3.59Å; V191-A210 VanDerWaalsContact O-CA 3.24Å; V191-A210 WeakPolarHBondContact O-CA 3.47Å; F192-A210 HydrophobicContact CD2-CB 4.33Å
211L96.5Very high88.8Confident1 Ų173.9 Ų73.91%0.00541%0.406CS..EExtended strand (participates in β ladder)trans-105.4132.4170.1-46.3-179.3000108F141 Y171 K174 R176 V190 V191 F213F141-L211 HydrophobicContact CE1-CD1 4.04Å; F141-L211 HydrophobicContact CZ-CD1 4.02Å; Y171-L211 HydrophobicContact CD1-CD2 4.08Å; Y171-L211 HydrophobicContact CD2-CB 4.03Å; Y171-L211 HydrophobicContact CE1-CD2 4.26Å; Y171-L211 HydrophobicContact CE2-CB 3.96Å; Y171-L211 HydrophobicContact CG-CB 4.37Å; Y171-L211 HydrophobicContact CG-CD1 4.4Å; Y171-L211 HydrophobicContact CG-CD2 4.36Å; K174-L211 HydrophobicContact CB-CD1 4.22Å; K174-L211 HydrophobicContact CD-CD2 3.52Å; R176-L211 HydrophobicContact CG-CD1 4.05Å; V190-L211 WeakPolarHBondContact CA-O 3.34Å; V191-L211 HydrophobicContact CB-CB 4.2Å; V191-L211 HydrophobicContact CG1-CD1 4.48Å; V191-L211 PolarHBondContact N-O 3.34Å; V191-L211 PolarHBondContact O-N 3.13Å; L211-F213 HydrophobicContact CB-CD2 4.41Å; L211-F213 HydrophobicContact CB-CE2 3.64Å; L211-F213 HydrophobicContact CB-CZ 4.19Å; L211-F213 HydrophobicContact CD1-CE2 4.43Å; L211-F213 HydrophobicContact CD1-CZ 4.33Å
212V95Very high89.2Confident63 Ų6368.2 Ų68.238%0.38238%0.375SS..EExtended strand (participates in β ladder)trans-118.6109.6-176.3-176.10000108.9Y171 D188 V190Y171-V212 WeakPolarHBondContact CE2-O 3.18Å; Y171-V212 PolarHBondContact OH-N 3.03Å; Y171-V212 PolarHBondContact OH-O 3.27Å; Y171-V212 VanDerWaalsContact OH-O 3.08Å; D188-V212 HydrophobicContact CB-CG1 3.92Å; V190-V212 HydrophobicContact CG2-CG2 4.45Å
213F95.5Very high89.8Confident2 Ų269.8 Ų69.81%0.00938%0.38CS..EExtended strand (participates in β ladder)trans-97.6117.2-178.8-61.9-101000109.4F139 F141 F167 H169 Y171 D188 V189 V191 L211 M215F139-F213 HydrophobicContact CE1-CB 4.32Å; F139-F213 HydrophobicContact CE1-CD1 4.07Å; F139-F213 HydrophobicContact CE1-CD2 4.25Å; F139-F213 HydrophobicContact CE1-CE1 4.43Å; F139-F213 AromaticContact CE1-CG 3.98Å; F139-F213 HydrophobicContact CE1-CG 3.98Å; F139-F213 HydrophobicContact CZ-CB 4.49Å; F139-F213 AromaticContact CZ-CD1 3.68Å; F139-F213 HydrophobicContact CZ-CD1 3.68Å; F139-F213 AromaticContact CZ-CE1 3.98Å; F139-F213 HydrophobicContact CZ-CE1 3.98Å; F139-F213 HydrophobicContact CZ-CG 4.05Å; F141-F213 HydrophobicContact CD1-CE2 4.28Å; F141-F213 HydrophobicContact CD1-CZ 4.01Å; F141-F213 AromaticContact CD2-CE1 3.73Å; F141-F213 HydrophobicContact CD2-CE1 3.73Å; F141-F213 HydrophobicContact CD2-CE2 4.41Å; F141-F213 AromaticContact CD2-CZ 3.52Å; F141-F213 HydrophobicContact CD2-CZ 3.52Å; F141-F213 HydrophobicContact CE1-CE2 4.28Å; F141-F213 AromaticContact CE1-CZ 3.83Å; F141-F213 HydrophobicContact CE1-CZ 3.83Å; F141-F213 AromaticContact CE2-CE1 3.67Å; F141-F213 HydrophobicContact CE2-CE1 3.67Å; F141-F213 HydrophobicContact CE2-CE2 4.42Å; F141-F213 AromaticContact CE2-CZ 3.32Å; F141-F213 HydrophobicContact CE2-CZ 3.32Å; F141-F213 HydrophobicContact CG-CE1 4.41Å; F141-F213 HydrophobicContact CG-CE2 4.35Å; F141-F213 AromaticContact CG-CZ 3.87Å; F141-F213 HydrophobicContact CG-CZ 3.87Å; F141-F213 HydrophobicContact CZ-CE1 4.29Å; F141-F213 HydrophobicContact CZ-CE2 4.38Å; F141-F213 AromaticContact CZ-CZ 3.51Å; F141-F213 HydrophobicContact CZ-CZ 3.51Å; F167-F213 HydrophobicContact CE1-CB 4.5Å; F167-F213 HydrophobicContact CE1-CD1 4.27Å; H169-F213 HydrophobicContact CB-CD1 3.81Å; H169-F213 HydrophobicContact CB-CE1 3.97Å; H169-F213 AromaticContact CD2-CE1 3.85Å; H169-F213 AromaticContact CE1-CE1 3.84Å; H169-F213 AromaticContact CG-CD1 3.86Å; H169-F213 AromaticContact CG-CE1 3.51Å; H169-F213 AromaticContact ND1-CE1 3.49Å; H169-F213 WeakPolarHBondContact ND1-CE1 3.44Å; Y171-F213 HydrophobicContact CD2-CD1 4.03Å; Y171-F213 HydrophobicContact CD2-CD2 4.5Å; Y171-F213 AromaticContact CD2-CE1 3.6Å; Y171-F213 HydrophobicContact CD2-CE1 3.6Å; Y171-F213 HydrophobicContact CD2-CE2 4.08Å; Y171-F213 HydrophobicContact CD2-CG 4.45Å; Y171-F213 AromaticContact CD2-CZ 3.58Å; Y171-F213 HydrophobicContact CD2-CZ 3.58Å; Y171-F213 HydrophobicContact CE2-CD1 4.36Å; Y171-F213 HydrophobicContact CE2-CD2 4.43Å; Y171-F213 HydrophobicContact CE2-CE1 4.32Å; Y171-F213 HydrophobicContact CE2-CE2 4.35Å; Y171-F213 HydrophobicContact CE2-CG 4.4Å; Y171-F213 HydrophobicContact CE2-CZ 4.27Å; Y171-F213 HydrophobicContact CG-CZ 4.45Å; D188-F213 CarbonylContact C-O 3.58Å; D188-F213 VanDerWaalsContact CA-O 3.24Å; D188-F213 WeakPolarHBondContact CA-O 3.29Å; V189-F213 HydrophobicContact CB-CB 4.39Å; V189-F213 PolarHBondContact N-O 2.97Å; V189-F213 PolarHBondContact O-N 2.86Å; V191-F213 HydrophobicContact CB-CE2 3.97Å; V191-F213 HydrophobicContact CG2-CD2 4.07Å; V191-F213 HydrophobicContact CG2-CE2 3.59Å; L211-F213 HydrophobicContact CB-CD2 4.41Å; L211-F213 HydrophobicContact CB-CE2 3.64Å; L211-F213 HydrophobicContact CB-CZ 4.19Å; L211-F213 HydrophobicContact CD1-CE2 4.43Å; L211-F213 HydrophobicContact CD1-CZ 4.33Å; F213-M215 HydrophobicContact CB-CE 3.25Å; F213-M215 HydrophobicContact CG-CE 4.17Å; F213-M215 PolarHBondContact O-N 3.05Å
214Q92.1Very high90.2Very high88 Ų8867.4 Ų67.441%0.41137%0.372SS..EExtended strand (participates in β ladder)trans-82.4106.5178.8-173.6-170.5-22.900110.2F167 D188 Q216 H218F167-Q214 WeakPolarHBondContact CZ-O 3.21Å; D188-Q214 WeakPolarHBondContact OD1-CA 3.05Å; Q214-Q216 WeakPolarHBondContact CG-O 3.2Å; Q214-Q216 PolarHBondContact NE2-O 2.83Å; Q214-H218 PolarHBondContact NE2-ND1 2.87Å; Q214-H218 PolarHBondContact OE1-CE1 2.86Å; Q214-H218 VanDerWaalsContact OE1-CE1 3.24Å
215M91.4Very high90.5Very high16 Ų1662.6 Ų62.68%0.07934%0.341CS..  trans-84.2-20.7-175.3-56.6-63.5162.500113.6V133 F139 L156 F167 S187 V189 F213V133-M215 HydrophobicContact CB-CB 4.31Å; V133-M215 HydrophobicContact CB-CG 4.06Å; V133-M215 HydrophobicContact CG1-CG 3.75Å; V133-M215 HydrophobicContact CG1-SD 4.21Å; F139-M215 HydrophobicContact CB-CE 4.06Å; F139-M215 HydrophobicContact CB-SD 4.26Å; F139-M215 HydrophobicContact CD1-CE 3.22Å; F139-M215 HydrophobicContact CD1-SD 4.39Å; F139-M215 HydrophobicContact CD2-CE 3.78Å; F139-M215 HydrophobicContact CD2-SD 4.08Å; F139-M215 HydrophobicContact CE1-CE 3.4Å; F139-M215 VanDerWaalsContact CE1-CE 3.4Å; F139-M215 HydrophobicContact CE2-CE 3.97Å; F139-M215 HydrophobicContact CG-CE 3.4Å; F139-M215 HydrophobicContact CG-SD 3.99Å; F139-M215 HydrophobicContact CZ-CE 3.79Å; L156-M215 HydrophobicContact CD2-SD 4.38Å; F167-M215 HydrophobicContact CE1-CE 4.45Å; F167-M215 HydrophobicContact CE1-SD 4.27Å; F167-M215 HydrophobicContact CE2-SD 4.48Å; F167-M215 HydrophobicContact CZ-SD 4.11Å; S187-M215 VanDerWaalsContact O-CB 3.26Å; S187-M215 WeakPolarHBondContact O-CB 3.29Å; S187-M215 PolarHBondContact O-N 2.99Å; V189-M215 HydrophobicContact CB-CE 3.58Å; V189-M215 HydrophobicContact CG2-CE 3.48Å; V189-M215 VanDerWaalsContact CG2-CE 3.48Å; V189-M215 HydrophobicContact CG2-CG 3.96Å; V189-M215 HydrophobicContact CG2-SD 4.47Å; F213-M215 HydrophobicContact CB-CE 3.25Å; F213-M215 HydrophobicContact CG-CE 4.17Å; F213-M215 PolarHBondContact O-N 3.05Å
216Q85.5Confident90.6Very high107 Ų10763.1 Ų63.150%0.534%0.341SS..SBendtrans-142.1154.5-177.8-66.4-64.9-42.400110.1Q214 H218Q214-Q216 WeakPolarHBondContact CG-O 3.2Å; Q214-Q216 PolarHBondContact NE2-O 2.83Å; Q216-H218 PolarHBondContact O-N 3.06Å
217P85.8Confident90.6Very high106 Ų10664.3 Ų64.369%0.68834%0.343SS*.PPolyproline II helixtrans-54.2136.4170.3-24.634.8000111.6
218H85.1Confident90.6Very high50 Ų5065 Ų6523%0.23134%0.344CS..PPolyproline II helixtrans-58.3139.2176.6-70.2107.1000111.2Q214 Q216 R222 I223Q214-H218 PolarHBondContact NE2-ND1 2.87Å; Q214-H218 PolarHBondContact OE1-CE1 2.86Å; Q214-H218 VanDerWaalsContact OE1-CE1 3.24Å; Q216-H218 PolarHBondContact O-N 3.06Å; H218-R222 HydrophobicContact CB-CB 4.19Å; H218-R222 HydrophobicContact CB-CG 3.85Å; H218-R222 VanDerWaalsContact CD2-CG 3.48Å; H218-R222 WeakPolarHBondContact CD2-CG 3.24Å; H218-I223 HydrophobicContact CB-CD1 4.46Å; H218-I223 HydrophobicContact CB-CG1 3.89Å
219P84.6Confident90.4Very high69 Ų6958.6 Ų58.645%0.44831%0.31SS..PPolyproline II helixtrans-63152.3174.625.2-32000110.6F221 R222 I223P219-F221 PolarHBondContact O-N 2.87Å; P219-F221 VanDerWaalsContact O-N 3.11Å; P219-R222 HydrophobicContact CG-CB 3.71Å; P219-R222 WeakPolarHBondContact O-CA 3.2Å; P219-R222 VanDerWaalsContact O-CB 3.3Å; P219-R222 WeakPolarHBondContact O-CB 3.22Å; P219-R222 PolarHBondContact O-N 2.98Å; P219-I223 PolarHBondContact O-N 3.44Å
220L88Confident90.3Very high132 Ų13261.9 Ų61.969%0.69132%0.322SS*.Hα-helixtrans-51.5-41.5-180177.161000112R222 I223 C224L220-R222 VanDerWaalsContact C-N 3.29Å; L220-R222 PolarHBondContact O-N 2.72Å; L220-I223 PolarHBondContact O-N 2.91Å; L220-C224 PolarHBondContact O-N 3.06Å; L220-C224 PolarHBondContact O-SG 3.42Å
221F86.8Confident90.2Very high108 Ų10861.4 Ų61.447%0.47431%0.312SS..Hα-helixtrans-54.9-44.9176.1-178.1-97.1000112.2P219 C224 E225 M249P219-F221 PolarHBondContact O-N 2.87Å; P219-F221 VanDerWaalsContact O-N 3.11Å; F221-C224 WeakPolarHBondContact O-CB 3.26Å; F221-C224 PolarHBondContact O-N 2.86Å; F221-E225 HydrophobicContact CD1-CG 4.19Å; F221-E225 HydrophobicContact CE1-CG 3.8Å; F221-E225 WeakPolarHBondContact CE1-OE1 3.26Å; F221-E225 HydrophobicContact CZ-CG 4.11Å; F221-E225 WeakPolarHBondContact CZ-OE1 3.2Å; F221-E225 WeakPolarHBondContact O-CG 3.24Å; F221-E225 PolarHBondContact O-N 2.78Å; F221-M249 HydrophobicContact CE2-CE 3.75Å; F221-M249 HydrophobicContact CE2-SD 4.44Å; F221-M249 HydrophobicContact CZ-CE 4.41Å
222R86.6Confident89.9Confident24 Ų2461.9 Ų61.99%0.09132%0.315CS..Hα-helixtrans-65.4-44.6177.3172.547.2150.9-148.1-17.6111.8D186 H218 P219 L220 C224 E225 D226 R256D186-R222 IonicContact OD2-CZ 2.64Å; D186-R222 IonicContact OD2-NE 3.79Å; D186-R222 IonicContact OD2-NH1 2.64Å; D186-R222 IonicContact OD2-NH2 3.82Å; D186-R222 PolarHBondContact OD2-NH2 2.86Å; H218-R222 HydrophobicContact CB-CB 4.19Å; H218-R222 HydrophobicContact CB-CG 3.85Å; H218-R222 VanDerWaalsContact CD2-CG 3.48Å; H218-R222 WeakPolarHBondContact CD2-CG 3.24Å; P219-R222 HydrophobicContact CG-CB 3.71Å; P219-R222 WeakPolarHBondContact O-CA 3.2Å; P219-R222 VanDerWaalsContact O-CB 3.3Å; P219-R222 WeakPolarHBondContact O-CB 3.22Å; P219-R222 PolarHBondContact O-N 2.98Å; L220-R222 VanDerWaalsContact C-N 3.29Å; L220-R222 PolarHBondContact O-N 2.72Å; R222-C224 VanDerWaalsContact C-N 3.26Å; R222-C224 PolarHBondContact O-N 2.85Å; R222-E225 IonicContact NH1-OE2 3.38Å; R222-E225 PolarHBondContact NH1-OE2 2.84Å; R222-E225 PolarHBondContact O-N 3.05Å; R222-E225 VanDerWaalsContact O-N 3.13Å; R222-D226 IonicContact CZ-OD1 3.18Å; R222-D226 IonicContact NE-OD1 3.9Å; R222-D226 IonicContact NE-OD2 3.56Å; R222-D226 IonicContact NH1-OD1 3.91Å; R222-D226 PolarHBondContact O-N 3.38Å; R222-R256 VanDerWaalsContact CZ-NH1 3.26Å; R222-R256 VanDerWaalsContact NE-NH2 3.1Å; R222-R256 VanDerWaalsContact NH1-CD 3.32Å; R222-R256 VanDerWaalsContact NH2-NH2 3.11Å
223I89.8Confident89.5Confident91 Ų9165.6 Ų65.647%0.46732%0.322SS..Hα-helixtrans-58.2-43.3176.4-61.4172.3000110.3H218 P219 L220 D226 Y227H218-I223 HydrophobicContact CB-CD1 4.46Å; H218-I223 HydrophobicContact CB-CG1 3.89Å; P219-I223 PolarHBondContact O-N 3.44Å; L220-I223 PolarHBondContact O-N 2.91Å; I223-D226 PolarHBondContact O-N 3.03Å; I223-Y227 WeakPolarHBondContact O-CB 3.23Å; I223-Y227 PolarHBondContact O-N 2.73Å
224C90.8Very high89.3Confident59 Ų5970.4 Ų70.440%0.39935%0.352SS..Hα-helixtrans-63.5-43.7175-66.50000112.3L220 F221 R222 D226 Y227 I228L220-C224 PolarHBondContact O-N 3.06Å; L220-C224 PolarHBondContact O-SG 3.42Å; F221-C224 WeakPolarHBondContact O-CB 3.26Å; F221-C224 PolarHBondContact O-N 2.86Å; R222-C224 VanDerWaalsContact C-N 3.26Å; R222-C224 PolarHBondContact O-N 2.85Å; C224-D226 VanDerWaalsContact C-N 3.33Å; C224-D226 PolarHBondContact O-N 2.72Å; C224-Y227 PolarHBondContact O-N 3.33Å; C224-I228 WeakPolarHBondContact O-CB 3.43Å; C224-I228 VanDerWaalsContact O-CG1 3.26Å; C224-I228 WeakPolarHBondContact O-CG1 3.41Å; C224-I228 PolarHBondContact O-N 3.42Å
225E90.2Very high89.2Confident18 Ų1869.6 Ų69.68%0.08435%0.35CS..Hα-helixtrans-58.7-45175.8-74-167.3147.400112F221 R222 I228 A229 L253 R256F221-E225 HydrophobicContact CD1-CG 4.19Å; F221-E225 HydrophobicContact CE1-CG 3.8Å; F221-E225 WeakPolarHBondContact CE1-OE1 3.26Å; F221-E225 HydrophobicContact CZ-CG 4.11Å; F221-E225 WeakPolarHBondContact CZ-OE1 3.2Å; F221-E225 WeakPolarHBondContact O-CG 3.24Å; F221-E225 PolarHBondContact O-N 2.78Å; R222-E225 IonicContact NH1-OE2 3.38Å; R222-E225 PolarHBondContact NH1-OE2 2.84Å; R222-E225 PolarHBondContact O-N 3.05Å; R222-E225 VanDerWaalsContact O-N 3.13Å; E225-I228 PolarHBondContact O-N 2.97Å; E225-A229 WeakPolarHBondContact O-CB 3.33Å; E225-A229 PolarHBondContact O-N 2.9Å; E225-L253 HydrophobicContact CB-CD2 3.91Å; E225-L253 HydrophobicContact CG-CD2 3.78Å; E225-L253 HydrophobicContact CG-CG 4.26Å; E225-R256 HydrophobicContact CB-CG 4.47Å
226D90.1Very high89.2Confident19 Ų1975.2 Ų75.210%0.10238%0.376CS..Hα-helixtrans-66.7-41.7179.6-75.36.9000111.6R222 I223 C224 A229 K230 R256 Y260R222-D226 IonicContact CZ-OD1 3.18Å; R222-D226 IonicContact NE-OD1 3.9Å; R222-D226 IonicContact NE-OD2 3.56Å; R222-D226 IonicContact NH1-OD1 3.91Å; R222-D226 PolarHBondContact O-N 3.38Å; I223-D226 PolarHBondContact O-N 3.03Å; C224-D226 VanDerWaalsContact C-N 3.33Å; C224-D226 PolarHBondContact O-N 2.72Å; D226-A229 PolarHBondContact O-N 2.73Å; D226-K230 WeakPolarHBondContact O-CB 3.44Å; D226-K230 WeakPolarHBondContact O-CG 3.4Å; D226-K230 PolarHBondContact O-N 2.6Å; D226-R256 IonicContact OD1-CZ 3.91Å; D226-R256 IonicContact OD1-NE 3.49Å; D226-R256 PolarHBondContact OD1-NE 2.65Å; D226-R256 IonicContact OD1-NH2 2.88Å; D226-R256 PolarHBondContact OD1-NH2 2.87Å; D226-R256 IonicContact OD2-CZ 3.54Å; D226-R256 IonicContact OD2-NH2 3.11Å; D226-R256 PolarHBondContact OD2-NH2 3.05Å; D226-Y260 PolarHBondContact OD2-OH 2.9Å
227Y92.3Very high89.6Confident131 Ų13179 Ų7951%0.51439%0.386SS..Hα-helixtrans-61.3-48.3175.5-176.3-91.4000111.2I223 C224 N231 L238I223-Y227 WeakPolarHBondContact O-CB 3.23Å; I223-Y227 PolarHBondContact O-N 2.73Å; C224-Y227 PolarHBondContact O-N 3.33Å; Y227-N231 WeakPolarHBondContact O-CB 3.41Å; Y227-N231 PolarHBondContact O-N 3.47Å; Y227-N231 VanDerWaalsContact O-N 3.11Å; Y227-N231 PolarHBondContact O-ND2 3.36Å; Y227-L238 HydrophobicContact CE1-CD1 4.36Å
228I92.4Very high89.8Confident39 Ų3975.5 Ų75.520%0.236%0.361CS..Hα-helixtrans-61.6-47.4176.4-66.2165.6000109.5C224 E225 K230 N231 V232 L238 L242 L253C224-I228 WeakPolarHBondContact O-CB 3.43Å; C224-I228 VanDerWaalsContact O-CG1 3.26Å; C224-I228 WeakPolarHBondContact O-CG1 3.41Å; C224-I228 PolarHBondContact O-N 3.42Å; E225-I228 PolarHBondContact O-N 2.97Å; I228-K230 VanDerWaalsContact C-N 3.35Å; I228-K230 PolarHBondContact O-N 3.13Å; I228-N231 PolarHBondContact O-N 2.73Å; I228-V232 HydrophobicContact CG2-CB 4.42Å; I228-V232 WeakPolarHBondContact O-CB 3.34Å; I228-V232 PolarHBondContact O-N 3.3Å; I228-L238 HydrophobicContact CG1-CD2 4.41Å; I228-L242 HydrophobicContact CG2-CD1 4.28Å; I228-L253 HydrophobicContact CB-CD2 4.05Å; I228-L253 HydrophobicContact CD1-CD1 4.44Å; I228-L253 HydrophobicContact CD1-CD2 4.2Å; I228-L253 HydrophobicContact CG2-CD2 4.04Å
229A90.9Very high90Very high3 Ų381.7 Ų81.73%0.02538%0.382CS..Hα-helixtrans-63.6-38.6-174.900000113.3E225 D226 R256 I257 Y260E225-A229 WeakPolarHBondContact O-CB 3.33Å; E225-A229 PolarHBondContact O-N 2.9Å; D226-A229 PolarHBondContact O-N 2.73Å; A229-R256 HydrophobicContact CB-CB 4.33Å; A229-R256 HydrophobicContact CB-CG 3.92Å; A229-I257 HydrophobicContact CB-CG1 3.9Å; A229-Y260 HydrophobicContact CB-CD2 3.53Å; A229-Y260 HydrophobicContact CB-CE2 3.85Å
230K91.7Very high90.4Very high119 Ų11985.4 Ų85.452%0.51739%0.392SS..Hα-helixtrans-69.1-36.7174.8-71.2171-175.5176.90112.5D226 I228 Y260D226-K230 WeakPolarHBondContact O-CB 3.44Å; D226-K230 WeakPolarHBondContact O-CG 3.4Å; D226-K230 PolarHBondContact O-N 2.6Å; I228-K230 VanDerWaalsContact C-N 3.35Å; I228-K230 PolarHBondContact O-N 3.13Å; K230-Y260 HydrophobicContact CD-CE1 4.14Å; K230-Y260 VanDerWaalsContact CE-CZ 3.45Å; K230-Y260 WeakPolarHBondContact CE-OH 3.27Å; K230-Y260 HydrophobicContact CG-CD1 3.77Å; K230-Y260 HydrophobicContact CG-CD2 4.34Å; K230-Y260 HydrophobicContact CG-CE1 3.72Å; K230-Y260 HydrophobicContact CG-CE2 4.25Å; K230-Y260 HydrophobicContact CG-CG 4.09Å
231N92.3Very high90.6Very high44 Ų4483.3 Ų83.324%0.23538%0.378CS..Hα-helixtrans-107.3-8.4-168.1-63.9-75.1000115.3Y227 I228 R233 T234 L235 L238Y227-N231 WeakPolarHBondContact O-CB 3.41Å; Y227-N231 PolarHBondContact O-N 3.47Å; Y227-N231 VanDerWaalsContact O-N 3.11Å; Y227-N231 PolarHBondContact O-ND2 3.36Å; I228-N231 PolarHBondContact O-N 2.73Å; N231-R233 PolarHBondContact O-N 3.12Å; N231-T234 PolarHBondContact O-N 3.47Å; N231-T234 PolarHBondContact O-OG1 3.4Å; N231-L235 HydrophobicContact CB-CD1 3.7Å; N231-L235 HydrophobicContact CB-CG 4.06Å; N231-L235 WeakPolarHBondContact O-CB 3.25Å; N231-L235 PolarHBondContact O-N 2.96Å; N231-L238 HydrophobicContact CB-CD1 4.07Å
232V91.6Very high90.7Very high12 Ų1279.6 Ų79.67%0.07336%0.363CS..THydrogen-bonded Turntrans-61.1-22.2-176.369.70000113.3I228 L238 R239 L242 I257I228-V232 HydrophobicContact CG2-CB 4.42Å; I228-V232 WeakPolarHBondContact O-CB 3.34Å; I228-V232 PolarHBondContact O-N 3.3Å; V232-L238 HydrophobicContact CG2-CB 4.43Å; V232-R239 HydrophobicContact CG2-CB 4.43Å; V232-L242 HydrophobicContact CG2-CD2 4.21Å; V232-I257 HydrophobicContact CG1-CD1 4Å; V232-I257 HydrophobicContact CG1-CG1 3.99Å; V232-I257 HydrophobicContact CG1-CG2 4.2Å
233R86.3Confident91Very high140 Ų14082.9 Ų82.953%0.52839%0.387SS..THydrogen-bonded Turntrans-81.4-30.4177.5-67177.7170.5-154.6-15.4113N231N231-R233 PolarHBondContact O-N 3.12Å
234T90.2Very high91.2Very high103 Ų10385.2 Ų85.263%0.63240%0.4SS*.THydrogen-bonded Turntrans-97.1-32.8-17650.10000112N231N231-T234 PolarHBondContact O-N 3.47Å; N231-T234 PolarHBondContact O-OG1 3.4Å
235L91.4Very high91.2Very high71 Ų7184.9 Ų84.937%0.37239%0.394SS..  trans-98.8103.6-177.9-61.3-179.2000111.3N231 R237 L238 R239N231-L235 HydrophobicContact CB-CD1 3.7Å; N231-L235 HydrophobicContact CB-CG 4.06Å; N231-L235 WeakPolarHBondContact O-CB 3.25Å; N231-L235 PolarHBondContact O-N 2.96Å; L235-R237 PolarHBondContact O-N 2.85Å; L235-L238 HydrophobicContact CB-CB 4.32Å; L235-L238 HydrophobicContact CB-CD1 4.07Å; L235-L238 HydrophobicContact CB-CG 4.1Å; L235-L238 HydrophobicContact CD1-CD1 3.78Å; L235-L238 HydrophobicContact CD1-CG 4.34Å; L235-L238 HydrophobicContact CG-CD1 4.5Å; L235-L238 PolarHBondContact O-N 3.32Å; L235-L238 VanDerWaalsContact O-N 3.13Å; L235-R239 PolarHBondContact O-N 3.2Å
236E91.7Very high91.4Very high134 Ų13487.6 Ų87.663%0.62641%0.414SS*.Hα-helixtrans-54.4-37.7178.4-74.9-159.4171.500113.5L238 R239 K240E236-L238 VanDerWaalsContact C-N 3.33Å; E236-L238 PolarHBondContact O-N 3.31Å; E236-R239 WeakPolarHBondContact O-CB 3.35Å; E236-R239 PolarHBondContact O-N 2.92Å; E236-K240 WeakPolarHBondContact O-CG 3.22Å; E236-K240 PolarHBondContact O-N 3.1Å; E236-K240 IonicContact OE2-NZ 3.09Å; E236-K240 PolarHBondContact OE2-NZ 3.31Å; E236-K240 VanDerWaalsContact OE2-NZ 3.09Å
237R92.1Very high91.4Very high187 Ų18792 Ų9271%0.70644%0.443SS*.Hα-helixtrans-58.2-46.4180-175.2177.6178.8178.91.7111.1L235 R239 K240 Q241L235-R237 PolarHBondContact O-N 2.85Å; R237-R239 VanDerWaalsContact C-N 3.34Å; R237-K240 PolarHBondContact O-N 3.46Å; R237-Q241 WeakPolarHBondContact O-CB 3.29Å; R237-Q241 VanDerWaalsContact O-CG 3.29Å; R237-Q241 WeakPolarHBondContact O-CG 3.45Å; R237-Q241 PolarHBondContact O-N 3.2Å
238L90.4Very high91.3Very high33 Ų3394.8 Ų94.817%0.17346%0.458CS..Hα-helixtrans-64.7-41.1177.3-67.4-177.9000111.2Y227 I228 N231 V232 L235 E236 K240 Q241 L242Y227-L238 HydrophobicContact CE1-CD1 4.36Å; I228-L238 HydrophobicContact CG1-CD2 4.41Å; N231-L238 HydrophobicContact CB-CD1 4.07Å; V232-L238 HydrophobicContact CG2-CB 4.43Å; L235-L238 HydrophobicContact CB-CB 4.32Å; L235-L238 HydrophobicContact CB-CD1 4.07Å; L235-L238 HydrophobicContact CB-CG 4.1Å; L235-L238 HydrophobicContact CD1-CD1 3.78Å; L235-L238 HydrophobicContact CD1-CG 4.34Å; L235-L238 HydrophobicContact CG-CD1 4.5Å; L235-L238 PolarHBondContact O-N 3.32Å; L235-L238 VanDerWaalsContact O-N 3.13Å; E236-L238 VanDerWaalsContact C-N 3.33Å; E236-L238 PolarHBondContact O-N 3.31Å; L238-K240 VanDerWaalsContact C-N 3.35Å; L238-K240 PolarHBondContact O-N 3.13Å; L238-Q241 PolarHBondContact O-N 2.94Å; L238-L242 WeakPolarHBondContact O-CB 3.47Å; L238-L242 PolarHBondContact O-N 2.81Å
239R90.1Very high91.1Very high179 Ų17996.3 Ų96.368%0.67547%0.465SS*.Hα-helixtrans-61.4-41.9177.8-171.5177.4175.5175.3-2.5112.4V232 L235 E236 R237V232-R239 HydrophobicContact CG2-CB 4.43Å; L235-R239 PolarHBondContact O-N 3.2Å; E236-R239 WeakPolarHBondContact O-CB 3.35Å; E236-R239 PolarHBondContact O-N 2.92Å; R237-R239 VanDerWaalsContact C-N 3.34Å
240K92.3Very high91.1Very high148 Ų14897.9 Ų97.964%0.64347%0.473SS*.Hα-helixtrans-70.1-33.8178-72.5174.4-179.5162.20112.3E236 R237 L238 P243E236-K240 WeakPolarHBondContact O-CG 3.22Å; E236-K240 PolarHBondContact O-N 3.1Å; E236-K240 IonicContact OE2-NZ 3.09Å; E236-K240 PolarHBondContact OE2-NZ 3.31Å; E236-K240 VanDerWaalsContact OE2-NZ 3.09Å; R237-K240 PolarHBondContact O-N 3.46Å; L238-K240 VanDerWaalsContact C-N 3.35Å; L238-K240 PolarHBondContact O-N 3.13Å; K240-P243 WeakPolarHBondContact O-CD 3.31Å
241Q92.4Very high91Very high88 Ų8898.2 Ų98.241%0.41147%0.474SS..Hα-helixtrans-85.3-21.6-178.7-69.4-179.9-34.700113.8R237 L238 P243 L244R237-Q241 WeakPolarHBondContact O-CB 3.29Å; R237-Q241 VanDerWaalsContact O-CG 3.29Å; R237-Q241 WeakPolarHBondContact O-CG 3.45Å; R237-Q241 PolarHBondContact O-N 3.2Å; L238-Q241 PolarHBondContact O-N 2.94Å; Q241-P243 VanDerWaalsContact C-CD 3.46Å; Q241-L244 VanDerWaalsContact O-CB 3.3Å; Q241-L244 WeakPolarHBondContact O-CB 3.32Å; Q241-L244 PolarHBondContact O-N 3.12Å
242L89.8Confident90.7Very high29 Ų2997.5 Ų97.515%0.15248%0.475CS..G310 helixtrans-52.8-44.3-178.2-169.774.8000113.7I228 V232 L238 L244 L245 L250 L253 I257I228-L242 HydrophobicContact CG2-CD1 4.28Å; V232-L242 HydrophobicContact CG2-CD2 4.21Å; L238-L242 WeakPolarHBondContact O-CB 3.47Å; L238-L242 PolarHBondContact O-N 2.81Å; L242-L244 PolarHBondContact O-N 2.84Å; L242-L245 HydrophobicContact CD1-CD1 4.06Å; L242-L245 PolarHBondContact O-N 2.89Å; L242-L250 HydrophobicContact CD1-CD1 4.19Å; L242-L250 HydrophobicContact CD2-CD1 4.27Å; L242-L250 HydrophobicContact CG-CD1 3.73Å; L242-L250 WeakPolarHBondContact O-CD1 3.16Å; L242-L253 HydrophobicContact CD1-CB 4.48Å; L242-L253 HydrophobicContact CD1-CD1 4.27Å; L242-I257 HydrophobicContact CD1-CD1 4.34Å; L242-I257 HydrophobicContact CD2-CD1 3.99Å
243P91.9Very high90.7Very high93 Ų9397.1 Ų97.160%0.60447%0.472SS*.G310 helixtrans-67.7-15.5179.2-18.933.8000114.3K240 Q241 L245K240-P243 WeakPolarHBondContact O-CD 3.31Å; Q241-P243 VanDerWaalsContact C-CD 3.46Å; P243-L245 VanDerWaalsContact C-N 3.26Å; P243-L245 PolarHBondContact O-N 3.15Å
244L93.4Very high90.8Very high141 Ų14195.4 Ų95.474%0.73847%0.47SS*.G310 helixtrans-80.4-8.6-179.9-54.5177000112.6Q241 L242Q241-L244 VanDerWaalsContact O-CB 3.3Å; Q241-L244 WeakPolarHBondContact O-CB 3.32Å; Q241-L244 PolarHBondContact O-N 3.12Å; L242-L244 PolarHBondContact O-N 2.84Å
245L91.3Very high90.7Very high52 Ų5298.4 Ų98.427%0.27247%0.47SS..SBendtrans-74.4148.7-178.4-65.7177.5000111.9L242 P243 L250 L253L242-L245 HydrophobicContact CD1-CD1 4.06Å; L242-L245 PolarHBondContact O-N 2.89Å; P243-L245 VanDerWaalsContact C-N 3.26Å; P243-L245 PolarHBondContact O-N 3.15Å; L245-L250 HydrophobicContact CB-CB 4.46Å; L245-L253 HydrophobicContact CD1-CD1 3.22Å
246P94.3Very high90.5Very high75 Ų7597 Ų9749%0.48746%0.459SS..  trans-53143172.9-26.234.3000111.9K248 M249 L250P246-K248 VanDerWaalsContact C-N 3.27Å; P246-K248 PolarHBondContact O-N 2.95Å; P246-K248 VanDerWaalsContact O-N 3.08Å; P246-M249 HydrophobicContact CG-SD 4.44Å; P246-M249 PolarHBondContact O-N 2.99Å; P246-L250 PolarHBondContact O-N 3.13Å
247P91.6Very high90.4Very high111 Ų11191.4 Ų91.472%0.72143%0.434SS*.Hα-helixtrans-54.8-37-171.4-28.834.2000114.9L250 K251P247-L250 PolarHBondContact O-N 3.41Å; P247-K251 WeakPolarHBondContact O-CB 3.32Å; P247-K251 PolarHBondContact O-N 2.86Å
248K88.4Confident90.1Very high189 Ų18985.6 Ų85.682%0.82242%0.422SS*.Hα-helixtrans-63.5-44.7177.6-70.9-175178.4179.20111.9P246 A252P246-K248 VanDerWaalsContact C-N 3.27Å; P246-K248 PolarHBondContact O-N 2.95Å; P246-K248 VanDerWaalsContact O-N 3.08Å; K248-A252 PolarHBondContact O-N 3.38Å
249M88.6Confident89.8Confident71 Ų7190.8 Ų90.835%0.3544%0.444SS..Hα-helixtrans-69.4-42177.6-73.9-177.360.800111.3F221 P246 K251 A252 L253F221-M249 HydrophobicContact CE2-CE 3.75Å; F221-M249 HydrophobicContact CE2-SD 4.44Å; F221-M249 HydrophobicContact CZ-CE 4.41Å; P246-M249 HydrophobicContact CG-SD 4.44Å; P246-M249 PolarHBondContact O-N 2.99Å; M249-K251 VanDerWaalsContact C-N 3.31Å; M249-K251 PolarHBondContact O-N 2.92Å; M249-A252 PolarHBondContact O-N 3.15Å; M249-L253 WeakPolarHBondContact O-CB 3.41Å; M249-L253 PolarHBondContact O-N 3.04Å
250L91.4Very high89.4Confident36 Ų3685.5 Ų85.519%0.18842%0.424CS..Hα-helixtrans-58.2-44.3177.7-178.358.3000111.5L242 L245 P246 P247 A252 L253 Q254L242-L250 HydrophobicContact CD1-CD1 4.19Å; L242-L250 HydrophobicContact CD2-CD1 4.27Å; L242-L250 HydrophobicContact CG-CD1 3.73Å; L242-L250 WeakPolarHBondContact O-CD1 3.16Å; L245-L250 HydrophobicContact CB-CB 4.46Å; P246-L250 PolarHBondContact O-N 3.13Å; P247-L250 PolarHBondContact O-N 3.41Å; L250-A252 PolarHBondContact O-N 3.48Å; L250-L253 PolarHBondContact O-N 2.95Å; L250-Q254 HydrophobicContact CD1-CG 4.22Å; L250-Q254 HydrophobicContact CG-CG 4.46Å; L250-Q254 WeakPolarHBondContact O-CB 3.49Å; L250-Q254 WeakPolarHBondContact O-CG 3.39Å; L250-Q254 PolarHBondContact O-N 3.26Å
251K89.6Confident88.6Confident126 Ų12685.9 Ų85.955%0.54842%0.421SS..Hα-helixtrans-63.9-39.8177.4-169.9175.8-176.2175.60112.5P247 M249 R255P247-K251 WeakPolarHBondContact O-CB 3.32Å; P247-K251 PolarHBondContact O-N 2.86Å; M249-K251 VanDerWaalsContact C-N 3.31Å; M249-K251 PolarHBondContact O-N 2.92Å; K251-R255 WeakPolarHBondContact O-CG 3.33Å; K251-R255 PolarHBondContact O-N 3.05Å
252A86.1Confident87.3Confident30 Ų3086.4 Ų86.425%0.24843%0.432CS..Hα-helixtrans-64.9-49.5176.400000111.4K248 M249 L250 Q254 R255 R256K248-A252 PolarHBondContact O-N 3.38Å; M249-A252 PolarHBondContact O-N 3.15Å; L250-A252 PolarHBondContact O-N 3.48Å; A252-Q254 PolarHBondContact O-N 3.01Å; A252-R255 WeakPolarHBondContact O-CB 3.47Å; A252-R255 PolarHBondContact O-N 3.29Å; A252-R256 PolarHBondContact O-N 2.94Å
253L90.4Very high85.8Confident4 Ų490.2 Ų90.22%0.02146%0.462CS..Hα-helixtrans-61-40.7176.4-82.4163.9000112.7E225 I228 L242 L245 M249 L250 R255 R256 I257E225-L253 HydrophobicContact CB-CD2 3.91Å; E225-L253 HydrophobicContact CG-CD2 3.78Å; E225-L253 HydrophobicContact CG-CG 4.26Å; I228-L253 HydrophobicContact CB-CD2 4.05Å; I228-L253 HydrophobicContact CD1-CD1 4.44Å; I228-L253 HydrophobicContact CD1-CD2 4.2Å; I228-L253 HydrophobicContact CG2-CD2 4.04Å; L242-L253 HydrophobicContact CD1-CB 4.48Å; L242-L253 HydrophobicContact CD1-CD1 4.27Å; L245-L253 HydrophobicContact CD1-CD1 3.22Å; M249-L253 WeakPolarHBondContact O-CB 3.41Å; M249-L253 PolarHBondContact O-N 3.04Å; L250-L253 PolarHBondContact O-N 2.95Å; L253-R255 VanDerWaalsContact C-N 3.34Å; L253-R255 PolarHBondContact O-N 2.94Å; L253-R256 CarbonylContact O-C 3.52Å; L253-R256 PolarHBondContact O-N 2.76Å; L253-R256 VanDerWaalsContact O-N 3.13Å; L253-I257 WeakPolarHBondContact O-CB 3.05Å; L253-I257 WeakPolarHBondContact O-CD1 3.09Å; L253-I257 WeakPolarHBondContact O-CG1 3.48Å; L253-I257 PolarHBondContact O-N 2.89Å
254Q90Very high83.9Confident104 Ų10495.2 Ų95.249%0.48647%0.474SS..Hα-helixtrans-61-42176.8-78.6171.8-11.900112.3L250 A252 R256 I257 S258L250-Q254 HydrophobicContact CD1-CG 4.22Å; L250-Q254 HydrophobicContact CG-CG 4.46Å; L250-Q254 WeakPolarHBondContact O-CB 3.49Å; L250-Q254 WeakPolarHBondContact O-CG 3.39Å; L250-Q254 PolarHBondContact O-N 3.26Å; A252-Q254 PolarHBondContact O-N 3.01Å; Q254-R256 VanDerWaalsContact C-N 3.33Å; Q254-I257 PolarHBondContact O-N 2.99Å; Q254-S258 PolarHBondContact O-N 3.18Å; Q254-S258 VanDerWaalsContact O-N 3.09Å
255R87Confident81.5Confident166 Ų16698 Ų9863%0.62648%0.48SS*.Hα-helixtrans-61.4-44.6172.7-71.1174.3177.3-174.7-3.8110.4K251 A252 L253 S258 F259K251-R255 WeakPolarHBondContact O-CG 3.33Å; K251-R255 PolarHBondContact O-N 3.05Å; A252-R255 WeakPolarHBondContact O-CB 3.47Å; A252-R255 PolarHBondContact O-N 3.29Å; L253-R255 VanDerWaalsContact C-N 3.34Å; L253-R255 PolarHBondContact O-N 2.94Å; R255-S258 WeakPolarHBondContact O-CB 3.18Å; R255-S258 PolarHBondContact O-N 3.3Å; R255-S258 VanDerWaalsContact O-N 3.14Å; R255-S258 PolarHBondContact O-OG 3.36Å; R255-F259 PolarHBondContact O-N 3.33Å
256R88.1Confident79.2Confident40 Ų40104 Ų10415%0.15151%0.506CS..Hα-helixtrans-65.8-40.1179.1-165.656.3172.1-173.6-6.9113R222 E225 D226 A229 A252 L253 Q254 S258 F259 Y260R222-R256 VanDerWaalsContact CZ-NH1 3.26Å; R222-R256 VanDerWaalsContact NE-NH2 3.1Å; R222-R256 VanDerWaalsContact NH1-CD 3.32Å; R222-R256 VanDerWaalsContact NH2-NH2 3.11Å; E225-R256 HydrophobicContact CB-CG 4.47Å; D226-R256 IonicContact OD1-CZ 3.91Å; D226-R256 IonicContact OD1-NE 3.49Å; D226-R256 PolarHBondContact OD1-NE 2.65Å; D226-R256 IonicContact OD1-NH2 2.88Å; D226-R256 PolarHBondContact OD1-NH2 2.87Å; D226-R256 IonicContact OD2-CZ 3.54Å; D226-R256 IonicContact OD2-NH2 3.11Å; D226-R256 PolarHBondContact OD2-NH2 3.05Å; A229-R256 HydrophobicContact CB-CB 4.33Å; A229-R256 HydrophobicContact CB-CG 3.92Å; A252-R256 PolarHBondContact O-N 2.94Å; L253-R256 CarbonylContact O-C 3.52Å; L253-R256 PolarHBondContact O-N 2.76Å; L253-R256 VanDerWaalsContact O-N 3.13Å; Q254-R256 VanDerWaalsContact C-N 3.33Å; R256-S258 PolarHBondContact O-N 2.91Å; R256-F259 VanDerWaalsContact O-CB 3.28Å; R256-F259 WeakPolarHBondContact O-CB 3.48Å; R256-F259 PolarHBondContact O-N 2.8Å; R256-F259 VanDerWaalsContact O-N 3.1Å; R256-Y260 HydrophobicContact CG-CE2 4.22Å; R256-Y260 WeakPolarHBondContact O-CD2 3.46Å
257I89.1Confident76.5Confident18 Ų18105 Ų1059%0.09252%0.516CS..Hα-helixtrans-58.7-36.2172.8-69.6159.4000110.8A229 V232 L242 L253 Q254 F259 Y260 R261A229-I257 HydrophobicContact CB-CG1 3.9Å; V232-I257 HydrophobicContact CG1-CD1 4Å; V232-I257 HydrophobicContact CG1-CG1 3.99Å; V232-I257 HydrophobicContact CG1-CG2 4.2Å; L242-I257 HydrophobicContact CD1-CD1 4.34Å; L242-I257 HydrophobicContact CD2-CD1 3.99Å; L253-I257 WeakPolarHBondContact O-CB 3.05Å; L253-I257 WeakPolarHBondContact O-CD1 3.09Å; L253-I257 WeakPolarHBondContact O-CG1 3.48Å; L253-I257 PolarHBondContact O-N 2.89Å; Q254-I257 PolarHBondContact O-N 2.99Å; I257-F259 VanDerWaalsContact C-N 3.28Å; I257-F259 PolarHBondContact O-N 3.26Å; I257-Y260 PolarHBondContact O-N 3.47Å; I257-R261 PolarHBondContact O-N 3.36Å
258S86.6Confident74Confident65 Ų65106.8 Ų106.846%0.45552%0.519SS..Hα-helixtrans-64.6-32.3177.981.20000112.9Q254 R255 R256 R261Q254-S258 PolarHBondContact O-N 3.18Å; Q254-S258 VanDerWaalsContact O-N 3.09Å; R255-S258 WeakPolarHBondContact O-CB 3.18Å; R255-S258 PolarHBondContact O-N 3.3Å; R255-S258 VanDerWaalsContact O-N 3.14Å; R255-S258 PolarHBondContact O-OG 3.36Å; R256-S258 PolarHBondContact O-N 2.91Å; S258-R261 VanDerWaalsContact O-CB 3.28Å; S258-R261 WeakPolarHBondContact O-CB 2.79Å; S258-R261 WeakPolarHBondContact O-CG 3.17Å; S258-R261 PolarHBondContact O-N 3.34Å; S258-R261 VanDerWaalsContact O-N 3.16Å
259F82.4Confident71.7Confident142 Ų142108.5 Ų108.562%0.62354%0.537SS*.Hα-helixtrans-64.5-38.2176.3-179.3-96.2000112.4R255 R256 I257 R261R255-F259 PolarHBondContact O-N 3.33Å; R256-F259 VanDerWaalsContact O-CB 3.28Å; R256-F259 WeakPolarHBondContact O-CB 3.48Å; R256-F259 PolarHBondContact O-N 2.8Å; R256-F259 VanDerWaalsContact O-N 3.1Å; I257-F259 VanDerWaalsContact C-N 3.28Å; I257-F259 PolarHBondContact O-N 3.26Å; F259-R261 PolarHBondContact O-N 3.02Å
260Y82.9Confident70.8Confident68 Ų68110.4 Ų110.427%0.26755%0.547SS..THydrogen-bonded Turntrans-8510.5176.4-65.1-76.8000113.4D226 A229 K230 R256 I257D226-Y260 PolarHBondContact OD2-OH 2.9Å; A229-Y260 HydrophobicContact CB-CD2 3.53Å; A229-Y260 HydrophobicContact CB-CE2 3.85Å; K230-Y260 HydrophobicContact CD-CE1 4.14Å; K230-Y260 VanDerWaalsContact CE-CZ 3.45Å; K230-Y260 WeakPolarHBondContact CE-OH 3.27Å; K230-Y260 HydrophobicContact CG-CD1 3.77Å; K230-Y260 HydrophobicContact CG-CD2 4.34Å; K230-Y260 HydrophobicContact CG-CE1 3.72Å; K230-Y260 HydrophobicContact CG-CE2 4.25Å; K230-Y260 HydrophobicContact CG-CG 4.09Å; R256-Y260 HydrophobicContact CG-CE2 4.22Å; R256-Y260 WeakPolarHBondContact O-CD2 3.46Å; I257-Y260 PolarHBondContact O-N 3.47Å
261R75.8Confident69.7Low156 Ų156114.3 Ų114.359%0.58957%0.565SS**SBendtrans-72.1129.3170.8-70.3-173.1173.5-177.2-1.7108.6I257 S258 F259 S263I257-R261 PolarHBondContact O-N 3.36Å; S258-R261 VanDerWaalsContact O-CB 3.28Å; S258-R261 WeakPolarHBondContact O-CB 2.79Å; S258-R261 WeakPolarHBondContact O-CG 3.17Å; S258-R261 PolarHBondContact O-N 3.34Å; S258-R261 VanDerWaalsContact O-N 3.16Å; F259-R261 PolarHBondContact O-N 3.02Å; R261-S263 PolarHBondContact O-N 3.15Å
262P64.9Low68.6Low99 Ų99113.7 Ų113.764%0.64357%0.566SS**PPolyproline II helixtrans-58.1129.8167.214.8-16.8000108.4K264P262-K264 PolarHBondContact O-N 3.27Å
263S57.8Low67.6Low109 Ų109118.6 Ų118.676%0.76259%0.585SS**PPolyproline II helixtrans-54.4132167.11760000107.9R261 K265R261-S263 PolarHBondContact O-N 3.15Å; S263-K265 PolarHBondContact O-N 3.08Å
264K51.8Low66.2Low198 Ų198125.8 Ų125.886%0.86162%0.62SS**  trans-61.2105.7166.8-81-176.4175.7-175.70105.7P262 Q266P262-K264 PolarHBondContact O-N 3.27Å; K264-Q266 PolarHBondContact O-N 2.73Å
265K44.3Very low64.6Low199 Ų199127.2 Ų127.287%0.86563%0.629SS**  trans-51.2117.2160.6-82-175.4173.9-176.60105.7S263 S267S263-K265 PolarHBondContact O-N 3.08Å; K265-S267 VanDerWaalsContact C-N 3.3Å; K265-S267 PolarHBondContact O-N 2.95Å
266Q42.3Very low63Low177 Ų177124.4 Ų124.483%0.82763%0.63SS**  trans-59.9104.7161.2-83.6179.4-25.700105.3K264 N268K264-Q266 PolarHBondContact O-N 2.73Å; Q266-N268 VanDerWaalsContact C-N 3.31Å; Q266-N268 PolarHBondContact O-N 3.22Å
267S37.9Very low61Low98 Ų98130.9 Ų130.969%0.68567%0.666SS**  trans-66.598.6163.250.40000105.9K265 N269K265-S267 VanDerWaalsContact C-N 3.3Å; K265-S267 PolarHBondContact O-N 2.95Å; S267-N269 VanDerWaalsContact C-N 3.31Å; S267-N269 PolarHBondContact O-N 2.69Å
268N38.1Very low58.7Low147 Ų147140.3 Ų140.379%0.78671%0.714SS**  trans-67.999.2160.8-74-6.1000106.1Q266Q266-N268 VanDerWaalsContact C-N 3.31Å; Q266-N268 PolarHBondContact O-N 3.22Å
269N39.6Very low56.2Low226 Ų226147.2 Ų147.2100%1.20974%0.738SS**  trans-86.60155.6-841.2000108.2S267S267-N269 VanDerWaalsContact C-N 3.31Å; S267-N269 PolarHBondContact O-N 2.69Å

Retrieved 269 of 269 residues in 151.1 ms (Link to these results)

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