A0A087XWH2_POEFO Loading...

Dicarbonyl/L-xylulose reductase

AlphaFold DB , UniProt , Accession A0A087XWH2, Species POEFO (Poecilia formosa, Amazon molly), Gene n/a, Length 128 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
1M67.6Low90.5Very high214 Ų21487.6 Ų87.6100%1.05452%0.52SS*.  0145.30-66.2-146.9-71.400110A3 G4 G5M1-A3 VanDerWaalsContact C-N 3.33Å; M1-A3 PolarHBondContact O-N 3.14Å; M1-G4 PolarHBondContact O-N 3.34Å; M1-G4 VanDerWaalsContact O-N 3.08Å; M1-G5 PolarHBondContact O-N 3.08Å
2V87.3Confident90.9Very high109 Ų10981 Ų8166%0.66148%0.483SS*.Hα-helixtrans-53.9-46.3-176.5176.50000112.1G4 G5 M6V2-G4 VanDerWaalsContact C-N 3.32Å; V2-G4 PolarHBondContact O-N 3.32Å; V2-G5 PolarHBondContact O-N 3.46Å; V2-G5 VanDerWaalsContact O-N 3.14Å; V2-M6 HydrophobicContact CG1-CG 4.39Å; V2-M6 HydrophobicContact CG1-SD 3.96Å; V2-M6 WeakPolarHBondContact O-CG 3.36Å; V2-M6 PolarHBondContact O-N 3.02Å
3A91.3Very high91.4Very high15 Ų1577.2 Ų77.212%0.12447%0.471CS..Hα-helixtrans-59.3-38.6178.300000113.2M1 M6 K7 I15 L51M1-A3 VanDerWaalsContact C-N 3.33Å; M1-A3 PolarHBondContact O-N 3.14Å; A3-M6 PolarHBondContact O-N 3.47Å; A3-K7 WeakPolarHBondContact O-CG 3.18Å; A3-K7 PolarHBondContact O-N 3.17Å; A3-I15 HydrophobicContact CB-CD1 4.25Å; A3-L51 HydrophobicContact CB-CD1 3.83Å; A3-L51 HydrophobicContact CB-CD2 4.41Å
4G91.8Very high91.9Very high36 Ų3673.3 Ų73.337%0.37145%0.449SS..Hα-helixtrans-61.8-45.1175.500000111.9M1 V2 M6 K7 T8M1-G4 PolarHBondContact O-N 3.34Å; M1-G4 VanDerWaalsContact O-N 3.08Å; V2-G4 VanDerWaalsContact C-N 3.32Å; V2-G4 PolarHBondContact O-N 3.32Å; G4-M6 VanDerWaalsContact C-N 3.35Å; G4-M6 PolarHBondContact O-N 2.94Å; G4-K7 PolarHBondContact O-N 3.4Å; G4-T8 PolarHBondContact O-N 2.95Å; G4-T8 PolarHBondContact O-OG1 3.45Å; G4-T8 VanDerWaalsContact O-OG1 3.08Å
5G93.3Very high92.4Very high26 Ų2670.3 Ų70.327%0.26843%0.428SS..Hα-helixtrans-64.6-36.3175.700000113.4M1 V2 R9M1-G5 PolarHBondContact O-N 3.08Å; V2-G5 PolarHBondContact O-N 3.46Å; V2-G5 VanDerWaalsContact O-N 3.14Å; G5-R9 WeakPolarHBondContact O-CG 3.47Å; G5-R9 PolarHBondContact O-N 3.24Å; G5-R9 VanDerWaalsContact O-N 3.17Å; G5-R9 PolarHBondContact O-NH1 3.33Å
6M95.6Very high92.8Very high17 Ų1767.6 Ų67.68%0.08441%0.412CS..Hα-helixtrans-64.9-44.8174.5-66.6172.378.100111.5V2 A3 G4 T8 R9 G10 G12 G13 I15 I56V2-M6 HydrophobicContact CG1-CG 4.39Å; V2-M6 HydrophobicContact CG1-SD 3.96Å; V2-M6 WeakPolarHBondContact O-CG 3.36Å; V2-M6 PolarHBondContact O-N 3.02Å; A3-M6 PolarHBondContact O-N 3.47Å; G4-M6 VanDerWaalsContact C-N 3.35Å; G4-M6 PolarHBondContact O-N 2.94Å; M6-T8 PolarHBondContact O-N 3.42Å; M6-R9 PolarHBondContact O-N 2.86Å; M6-G10 PolarHBondContact O-N 3.28Å; M6-G10 VanDerWaalsContact O-N 3.15Å; M6-G12 WeakPolarHBondContact CE-O 3.46Å; M6-G13 VanDerWaalsContact CE-CA 3.5Å; M6-I15 HydrophobicContact CE-CG1 4.4Å; M6-I15 HydrophobicContact SD-CD1 3.97Å; M6-I15 HydrophobicContact SD-CG1 3.97Å; M6-I56 HydrophobicContact CB-CD1 3.58Å; M6-I56 HydrophobicContact CB-CG1 4.36Å; M6-I56 HydrophobicContact CE-CD1 4.44Å; M6-I56 HydrophobicContact CE-CG1 4.12Å; M6-I56 HydrophobicContact CE-CG2 3.87Å; M6-I56 HydrophobicContact SD-CG2 4.4Å
7K94.4Very high93.1Very high95 Ų9565.4 Ų65.441%0.41340%0.397SS..Hα-helixtrans-58.3-46.6175.4-75.6-179.454.6149.70111.9A3 G4 R9 G10 L51 H54 I56A3-K7 WeakPolarHBondContact O-CG 3.18Å; A3-K7 PolarHBondContact O-N 3.17Å; G4-K7 PolarHBondContact O-N 3.4Å; K7-R9 VanDerWaalsContact C-N 3.31Å; K7-R9 PolarHBondContact O-N 3.03Å; K7-G10 PolarHBondContact O-N 2.91Å; K7-L51 HydrophobicContact CD-CD2 3.84Å; K7-L51 HydrophobicContact CG-CD2 4.42Å; K7-H54 WeakPolarHBondContact CE-NE2 3.45Å; K7-H54 HydrophobicContact CG-CB 4.2Å; K7-H54 PolarHBondContact NZ-NE2 3.21Å; K7-I56 HydrophobicContact CG-CD1 4.02Å
8T95.5Very high93.4Very high129 Ų12965.8 Ų65.879%0.79140%0.4SS*.Hα-helixtrans-62.5-36.7179.5-57.20000112.6G4 M6G4-T8 PolarHBondContact O-N 2.95Å; G4-T8 PolarHBondContact O-OG1 3.45Å; G4-T8 VanDerWaalsContact O-OG1 3.08Å; M6-T8 PolarHBondContact O-N 3.42Å
9R94.3Very high93.7Very high164 Ų16462.5 Ų62.562%0.61938%0.38SS*.Hα-helixtrans-74.6-22.6177.7-71.4-174.2-60.4-952.5113.7G5 M6 K7 S11G5-R9 WeakPolarHBondContact O-CG 3.47Å; G5-R9 PolarHBondContact O-N 3.24Å; G5-R9 VanDerWaalsContact O-N 3.17Å; G5-R9 PolarHBondContact O-NH1 3.33Å; M6-R9 PolarHBondContact O-N 2.86Å; K7-R9 VanDerWaalsContact C-N 3.31Å; K7-R9 PolarHBondContact O-N 3.03Å; R9-S11 PolarHBondContact O-N 2.95Å
10G92.2Very high94Very high67 Ų6759.9 Ų59.969%0.69136%0.364SS*.THydrogen-bonded Turntrans68.89.2177.400000115.6M6 K7M6-G10 PolarHBondContact O-N 3.28Å; M6-G10 VanDerWaalsContact O-N 3.15Å; K7-G10 PolarHBondContact O-N 2.91Å
11S92.9Very high94.2Very high92 Ų9257.2 Ų57.264%0.64335%0.348SS*.  trans-89.85-175.863.90000114.2R9R9-S11 PolarHBondContact O-N 2.95Å
12G95.4Very high95.6Very high8 Ų847 Ų478%0.08230%0.298CS..  trans62.9-156.2-17100000113.6M6 H54 Q55M6-G12 WeakPolarHBondContact CE-O 3.46Å; G12-H54 WeakPolarHBondContact CA-O 3.38Å; G12-Q55 CarbonylContact C-O 3.56Å; G12-Q55 WeakPolarHBondContact CA-O 3.44Å
13G97.3Very high96.1Very high31 Ų3142.8 Ų42.832%0.3227%0.273SS..EExtended strand (participates in β ladder)trans147.3-161167.800000114M6 Q55 I56 R57M6-G13 VanDerWaalsContact CE-CA 3.5Å; G13-Q55 PolarHBondContact N-O 3.3Å; G13-I56 CarbonylContact O-C 3.58Å; G13-I56 VanDerWaalsContact O-CA 3.32Å; G13-I56 WeakPolarHBondContact O-CA 3.41Å; G13-R57 PolarHBondContact O-N 3.08Å
14S98.5Very high96.5Very high23 Ų2346.6 Ų46.616%0.16129%0.288CS..EExtended strand (participates in β ladder)trans-138.6140.7179.9-1720000111R57 L106 L107S14-R57 CarbonylContact C-O 3.48Å; S14-R57 WeakPolarHBondContact CA-O 3.41Å; S14-R57 PolarHBondContact OG-NH2 3.41Å; S14-L106 PolarHBondContact OG-O 3.3Å; S14-L107 WeakPolarHBondContact O-CD2 3.43Å
15I98.6Very high96.8Very high28 Ų2850 Ų5014%0.14429%0.29CS..EExtended strand (participates in β ladder)trans-122.7132.4175.4-59.9173.5000107.6A3 M6 M47 L51 I56 R57 V58 N59A3-I15 HydrophobicContact CB-CD1 4.25Å; M6-I15 HydrophobicContact CE-CG1 4.4Å; M6-I15 HydrophobicContact SD-CD1 3.97Å; M6-I15 HydrophobicContact SD-CG1 3.97Å; I15-M47 HydrophobicContact CD1-CE 4.2Å; I15-L51 HydrophobicContact CD1-CD1 4.46Å; I15-I56 HydrophobicContact CD1-CG2 4.07Å; I15-I56 HydrophobicContact CG1-CG2 4.28Å; I15-R57 PolarHBondContact N-O 2.99Å; I15-V58 HydrophobicContact CB-CG1 4.18Å; I15-V58 HydrophobicContact CB-CG2 4.25Å; I15-V58 HydrophobicContact CD1-CG2 4.32Å; I15-V58 HydrophobicContact CG2-CG1 4.23Å; I15-V58 WeakPolarHBondContact O-CA 3.38Å; I15-N59 PolarHBondContact O-N 3.15Å
16V98.8Very high97Very high27 Ų2753.1 Ų53.116%0.16431%0.313CS..EExtended strand (participates in β ladder)trans-119.6120174.21800000109.9N59 V61 I103 L106 L107V16-N59 CarbonylContact C-O 3.59Å; V16-N59 WeakPolarHBondContact CA-O 3.35Å; V16-V61 HydrophobicContact CG1-CG1 4.04Å; V16-V61 HydrophobicContact CG1-CG2 4.29Å; V16-I103 HydrophobicContact CB-CG2 4.29Å; V16-I103 HydrophobicContact CG1-CB 4.44Å; V16-I103 HydrophobicContact CG1-CG1 3.97Å; V16-I103 HydrophobicContact CG1-CG2 4.27Å; V16-L106 HydrophobicContact CG1-CD1 4.37Å; V16-L106 HydrophobicContact CG2-CB 3.6Å; V16-L106 HydrophobicContact CG2-CD1 4.46Å; V16-L107 HydrophobicContact CB-CD2 4.43Å; V16-L107 HydrophobicContact CG2-CD2 3.74Å; V16-L107 HydrophobicContact CG2-CG 3.8Å
17N98.8Very high97Very high31 Ų3153.6 Ų53.617%0.16632%0.316CS..EExtended strand (participates in β ladder)trans-90.8131.3173.2-68-33.2000110S19 L40 T44 N59 S60 V61N17-S19 PolarHBondContact O-N 3.23Å; N17-L40 HydrophobicContact CB-CD1 4Å; N17-L40 HydrophobicContact CB-CD2 4.33Å; N17-L40 HydrophobicContact CB-CG 4.19Å; N17-T44 PolarHBondContact ND2-OG1 3.3Å; N17-N59 PolarHBondContact N-O 3.18Å; N17-S60 CarbonylContact O-C 3.54Å; N17-S60 WeakPolarHBondContact O-CA 3.35Å; N17-S60 WeakPolarHBondContact O-CB 3.27Å; N17-V61 PolarHBondContact O-N 2.82Å
18V98.6Very high96.9Very high73 Ų7359.4 Ų59.444%0.44234%0.335SS..EExtended strand (participates in β ladder)trans-87.998.5174.9-174.40000109.3K37 V61 I103V18-K37 PolarHBondContact O-NZ 3.44Å; V18-V61 HydrophobicContact CB-CG2 4.37Å; V18-V61 HydrophobicContact CG1-CG2 4.25Å; V18-V61 HydrophobicContact CG2-CG2 4.16Å; V18-I103 HydrophobicContact CG2-CD1 4.02Å
19S98.7Very high96.9Very high3 Ų360 Ų602%0.02133%0.333CS..  trans-91-138.3177.6-1650000110.8N17 K37 D41 V61 N62N17-S19 PolarHBondContact O-N 3.23Å; S19-K37 PolarHBondContact OG-O 3.03Å; S19-D41 WeakPolarHBondContact CB-OD1 3.23Å; S19-D41 PolarHBondContact OG-OD1 3.36Å; S19-V61 CarbonylContact C-O 3.59Å; S19-V61 WeakPolarHBondContact CA-O 3.4Å; S19-V61 PolarHBondContact N-O 3.25Å; S19-N62 WeakPolarHBondContact CB-ND2 3.14Å; S19-N62 PolarHBondContact OG-ND2 3.19Å
20S98.6Very high97Very high10 Ų1054 Ų547%0.0731%0.312CS..  trans-165.8156.2179.8-1760000110.8A22 S23 Y33 N62S20-A22 PolarHBondContact O-N 3.49Å; S20-A22 WeakPolarHBondContact OG-CB 3.45Å; S20-A22 PolarHBondContact OG-N 2.89Å; S20-S23 WeakPolarHBondContact O-CB 3.3Å; S20-S23 PolarHBondContact O-N 3.41Å; S20-S23 PolarHBondContact O-OG 2.85Å; S20-Y33 WeakPolarHBondContact CB-OH 3.31Å; S20-Y33 PolarHBondContact OG-OH 2.74Å; S20-N62 PolarHBondContact O-ND2 3.23Å; S20-N62 VanDerWaalsContact O-ND2 3.1Å
21Q98.3Very high97.2Very high3 Ų356.1 Ų56.11%0.01431%0.312CS..G310 helixtrans-52.2-27.4163.869.6165.269.300112.2S23 Q24 R25 P63 T64 D122 Y125Q21-S23 PolarHBondContact O-N 3.41Å; Q21-Q24 PolarHBondContact O-N 3.44Å; Q21-R25 PolarHBondContact O-N 3.12Å; Q21-P63 PolarHBondContact N-O 3.46Å; Q21-T64 PolarHBondContact OE1-OG1 2.84Å; Q21-D122 HydrophobicContact CB-CB 4.31Å; Q21-Y125 HydrophobicContact CB-CD1 4.49Å; Q21-Y125 VanDerWaalsContact NE2-CZ 3.3Å
22A97.9Very high97.5Very high1 Ų157.2 Ų57.21%0.00831%0.314CS..G310 helixtrans-69.9-8.8-179.200000113.5S20 Q24 R25 L27 Y33 C34S20-A22 PolarHBondContact O-N 3.49Å; S20-A22 WeakPolarHBondContact OG-CB 3.45Å; S20-A22 PolarHBondContact OG-N 2.89Å; A22-Q24 VanDerWaalsContact C-N 3.27Å; A22-R25 WeakPolarHBondContact CA-O 3.28Å; A22-L27 HydrophobicContact CB-CD1 3.89Å; A22-L27 HydrophobicContact CB-CG 4.4Å; A22-Y33 HydrophobicContact CB-CD1 3.99Å; A22-Y33 HydrophobicContact CB-CE1 3.63Å; A22-C34 WeakPolarHBondContact O-CB 3.5Å; A22-C34 PolarHBondContact O-SG 2.97Å; A22-C34 VanDerWaalsContact O-SG 3.36Å
23S98.5Very high97.6Very high20 Ų2060.3 Ų60.314%0.1432%0.324CS..G310 helixtrans-69.8-25.717267.70000112.7S20 Q21 K37 D41 N62S20-S23 WeakPolarHBondContact O-CB 3.3Å; S20-S23 PolarHBondContact O-N 3.41Å; S20-S23 PolarHBondContact O-OG 2.85Å; Q21-S23 PolarHBondContact O-N 3.41Å; S23-K37 VanDerWaalsContact CB-O 3.32Å; S23-K37 WeakPolarHBondContact CB-O 3.49Å; S23-D41 WeakPolarHBondContact CB-OD2 3.41Å; S23-D41 PolarHBondContact OG-OD2 2.58Å; S23-N62 PolarHBondContact OG-ND2 3.34Å
24Q98.2Very high97.7Very high95 Ų9559.7 Ų59.744%0.44432%0.315SS..THydrogen-bonded Turntrans-122.7-8.4-172.5-68172.6-63.500113.9Q21 A22 L126Q21-Q24 PolarHBondContact O-N 3.44Å; A22-Q24 VanDerWaalsContact C-N 3.27Å; Q24-L126 HydrophobicContact CB-CD1 4.42Å; Q24-L126 HydrophobicContact CB-CD2 4.01Å
25R98Very high97.7Very high108 Ų10862.3 Ų62.341%0.40833%0.333SS..SBendtrans-134.7130.1172.7-69.5-70.2-175.6-88.4-1.3110.1Q21 A22 Y125 L126Q21-R25 PolarHBondContact O-N 3.12Å; A22-R25 WeakPolarHBondContact CA-O 3.28Å; R25-Y125 HydrophobicContact CB-CE1 3.86Å; R25-Y125 HydrophobicContact CG-CD1 4.41Å; R25-Y125 HydrophobicContact CG-CE1 3.92Å; R25-L126 HydrophobicContact CB-CD2 4.23Å; R25-L126 HydrophobicContact CG-CD2 3.28Å; R25-L126 PolarHBondContact NH2-O 3.31Å
26A97.6Very high97.7Very high91 Ų9164.5 Ų64.575%0.75235%0.348SS*.  trans-67.8139.5176.800000111.2
27L95Very high97.7Very high26 Ų2665 Ų6514%0.13635%0.348CS..  trans-120.5136.3171.4-58.8178.5000108.4A22 H30 W75 M84A22-L27 HydrophobicContact CB-CD1 3.89Å; A22-L27 HydrophobicContact CB-CG 4.4Å; L27-H30 HydrophobicContact CB-CB 3.97Å; L27-H30 PolarHBondContact O-N 3.34Å; L27-W75 HydrophobicContact CD1-CZ2 4.27Å; L27-M84 HydrophobicContact CD2-CE 3.65Å
28R93.8Very high97.7Very high218 Ų21864.6 Ų64.682%0.82335%0.351SS*.THydrogen-bonded Turntrans-58.4141.2176-171.9178.3-71.5-160.1-1.5109.7H30R28-H30 PolarHBondContact O-N 3.31Å; R28-H30 PolarHBondContact O-ND1 2.9Å
29D94.2Very high97.7Very high141 Ų14164 Ų6475%0.75435%0.353SS*.THydrogen-bonded Turntrans6513.9-178.7-46.6-42.6000115.5
30H96.3Very high97.7Very high38 Ų3865.5 Ų65.518%0.17636%0.361CS..  trans-118.522.2-179.1-68.170000113.2L27 R28 V32 Y33 C34L27-H30 HydrophobicContact CB-CB 3.97Å; L27-H30 PolarHBondContact O-N 3.34Å; R28-H30 PolarHBondContact O-N 3.31Å; R28-H30 PolarHBondContact O-ND1 2.9Å; H30-V32 PolarHBondContact O-N 3.03Å; H30-Y33 HydrophobicContact CB-CD1 4.34Å; H30-Y33 AromaticContact CD2-CD1 3.88Å; H30-Y33 CarbonylContact O-C 3.5Å; H30-Y33 PolarHBondContact O-N 3.05Å; H30-C34 WeakPolarHBondContact O-CB 3.45Å; H30-C34 PolarHBondContact O-N 2.99Å
31T98.2Very high97.7Very high111 Ų11165.7 Ų65.768%0.68136%0.361SS*.Hα-helixtrans-47.3-57.6-174.3-54.80000112.9Y33 S35T31-Y33 PolarHBondContact O-N 3.47Å; T31-S35 WeakPolarHBondContact O-CB 3.42Å; T31-S35 PolarHBondContact O-N 3.38Å; T31-S35 PolarHBondContact O-OG 3.24Å
32V98.4Very high97.8Very high115 Ų11570.5 Ų70.570%0.69739%0.385SS*.Hα-helixtrans-63.2-44.9-179.9177.80000110.8H30 S35 T36H30-V32 PolarHBondContact O-N 3.03Å; V32-S35 WeakPolarHBondContact O-CB 3.43Å; V32-S35 PolarHBondContact O-N 2.76Å; V32-T36 HydrophobicContact CG1-CG2 4.37Å; V32-T36 VanDerWaalsContact O-CG2 3.31Å; V32-T36 WeakPolarHBondContact O-CG2 3.39Å; V32-T36 PolarHBondContact O-N 3.23Å
33Y98.1Very high97.8Very high73 Ų7374.7 Ų74.729%0.28641%0.407SS..Hα-helixtrans-59.5-52.7179.9177.3-99.1000111.9S20 A22 H30 T31 S35 T36 K37S20-Y33 WeakPolarHBondContact CB-OH 3.31Å; S20-Y33 PolarHBondContact OG-OH 2.74Å; A22-Y33 HydrophobicContact CB-CD1 3.99Å; A22-Y33 HydrophobicContact CB-CE1 3.63Å; H30-Y33 HydrophobicContact CB-CD1 4.34Å; H30-Y33 AromaticContact CD2-CD1 3.88Å; H30-Y33 CarbonylContact O-C 3.5Å; H30-Y33 PolarHBondContact O-N 3.05Å; T31-Y33 PolarHBondContact O-N 3.47Å; Y33-S35 VanDerWaalsContact C-N 3.32Å; Y33-S35 PolarHBondContact O-N 2.9Å; Y33-T36 PolarHBondContact O-N 3Å; Y33-T36 VanDerWaalsContact O-N 3.15Å; Y33-T36 PolarHBondContact O-OG1 3.15Å; Y33-K37 HydrophobicContact CD1-CG 4.47Å; Y33-K37 HydrophobicContact CE1-CG 4.09Å; Y33-K37 HydrophobicContact CE2-CG 4.12Å; Y33-K37 WeakPolarHBondContact O-CG 3.15Å; Y33-K37 PolarHBondContact O-N 3.45Å
34C98.6Very high97.8Very high19 Ų1973.7 Ų73.713%0.12840%0.4CS..Hα-helixtrans-54.9-45.7174.5-74.10000111.4A22 H30 T36 K37 G38A22-C34 WeakPolarHBondContact O-CB 3.5Å; A22-C34 PolarHBondContact O-SG 2.97Å; A22-C34 VanDerWaalsContact O-SG 3.36Å; H30-C34 WeakPolarHBondContact O-CB 3.45Å; H30-C34 PolarHBondContact O-N 2.99Å; C34-T36 PolarHBondContact O-N 3.41Å; C34-K37 PolarHBondContact O-N 2.93Å; C34-G38 PolarHBondContact O-N 3.26Å
35S98.7Very high97.9Very high77 Ų7774.4 Ų74.454%0.53840%0.401SS..Hα-helixtrans-59.3-44.9176.5-63.60000112.2T31 V32 Y33 K37 G38 A39T31-S35 WeakPolarHBondContact O-CB 3.42Å; T31-S35 PolarHBondContact O-N 3.38Å; T31-S35 PolarHBondContact O-OG 3.24Å; V32-S35 WeakPolarHBondContact O-CB 3.43Å; V32-S35 PolarHBondContact O-N 2.76Å; Y33-S35 VanDerWaalsContact C-N 3.32Å; Y33-S35 PolarHBondContact O-N 2.9Å; S35-K37 VanDerWaalsContact C-N 3.33Å; S35-K37 PolarHBondContact O-N 2.86Å; S35-G38 PolarHBondContact O-N 3.27Å; S35-A39 WeakPolarHBondContact O-CB 3.37Å; S35-A39 PolarHBondContact O-N 3.44Å
36T98.8Very high97.9Very high75 Ų7572.2 Ų72.246%0.4640%0.4SS..Hα-helixtrans-64.2-38177.8660000112.4V32 Y33 C34 A39 L40V32-T36 HydrophobicContact CG1-CG2 4.37Å; V32-T36 VanDerWaalsContact O-CG2 3.31Å; V32-T36 WeakPolarHBondContact O-CG2 3.39Å; V32-T36 PolarHBondContact O-N 3.23Å; Y33-T36 PolarHBondContact O-N 3Å; Y33-T36 VanDerWaalsContact O-N 3.15Å; Y33-T36 PolarHBondContact O-OG1 3.15Å; C34-T36 PolarHBondContact O-N 3.41Å; T36-A39 PolarHBondContact O-N 2.91Å; T36-L40 WeakPolarHBondContact O-CB 3.4Å; T36-L40 PolarHBondContact O-N 3.45Å
37K98.7Very high98Very high38 Ų3869.8 Ų69.817%0.16537%0.374CS..Hα-helixtrans-74-36.6179.8-64.2-58-170.1176.80112V18 S19 S23 Y33 C34 S35 L40 D41V18-K37 PolarHBondContact O-NZ 3.44Å; S19-K37 PolarHBondContact OG-O 3.03Å; S23-K37 VanDerWaalsContact CB-O 3.32Å; S23-K37 WeakPolarHBondContact CB-O 3.49Å; Y33-K37 HydrophobicContact CD1-CG 4.47Å; Y33-K37 HydrophobicContact CE1-CG 4.09Å; Y33-K37 HydrophobicContact CE2-CG 4.12Å; Y33-K37 WeakPolarHBondContact O-CG 3.15Å; Y33-K37 PolarHBondContact O-N 3.45Å; C34-K37 PolarHBondContact O-N 2.93Å; S35-K37 VanDerWaalsContact C-N 3.33Å; S35-K37 PolarHBondContact O-N 2.86Å; K37-L40 HydrophobicContact CD-CD2 4.34Å; K37-L40 PolarHBondContact O-N 3.48Å; K37-D41 PolarHBondContact O-N 2.9Å; K37-D41 VanDerWaalsContact O-N 3.1Å
38G98.8Very high98.1Very high22 Ų2268.9 Ų68.923%0.22737%0.37CS..Hα-helixtrans-62.4-41.916900000112.4C34 S35 L40 D41 M42C34-G38 PolarHBondContact O-N 3.26Å; S35-G38 PolarHBondContact O-N 3.27Å; G38-L40 VanDerWaalsContact C-N 3.33Å; G38-L40 PolarHBondContact O-N 3.29Å; G38-D41 PolarHBondContact O-N 2.94Å; G38-M42 PolarHBondContact O-N 3.37Å
39A98.9Very high98.4Very high59 Ų5965 Ų6549%0.48837%0.365SS..Hα-helixtrans-63.2-38.9174.200000112.1S35 T36 M42 L43S35-A39 WeakPolarHBondContact O-CB 3.37Å; S35-A39 PolarHBondContact O-N 3.44Å; T36-A39 PolarHBondContact O-N 2.91Å; A39-M42 PolarHBondContact O-N 2.78Å; A39-L43 WeakPolarHBondContact O-CB 3.48Å; A39-L43 PolarHBondContact O-N 2.9Å
40L98.9Very high98.6Very high36 Ų3664.3 Ų64.319%0.18836%0.357CS..Hα-helixtrans-64.7-37.5177.5-175.758.3000112.7N17 T36 K37 G38 L43 T44N17-L40 HydrophobicContact CB-CD1 4Å; N17-L40 HydrophobicContact CB-CD2 4.33Å; N17-L40 HydrophobicContact CB-CG 4.19Å; T36-L40 WeakPolarHBondContact O-CB 3.4Å; T36-L40 PolarHBondContact O-N 3.45Å; K37-L40 HydrophobicContact CD-CD2 4.34Å; K37-L40 PolarHBondContact O-N 3.48Å; G38-L40 VanDerWaalsContact C-N 3.33Å; G38-L40 PolarHBondContact O-N 3.29Å; L40-L43 HydrophobicContact CD1-CD2 4.06Å; L40-L43 PolarHBondContact O-N 2.91Å; L40-T44 WeakPolarHBondContact O-CB 3.32Å; L40-T44 PolarHBondContact O-N 2.99Å; L40-T44 PolarHBondContact O-OG1 2.83Å
41D98.9Very high98.7Very high13 Ų1363.2 Ų63.27%0.0735%0.352CS..Hα-helixtrans-65.7-41175.4-73.111.4000111S19 S23 K37 G38 T44 K45 N62S19-D41 WeakPolarHBondContact CB-OD1 3.23Å; S19-D41 PolarHBondContact OG-OD1 3.36Å; S23-D41 WeakPolarHBondContact CB-OD2 3.41Å; S23-D41 PolarHBondContact OG-OD2 2.58Å; K37-D41 PolarHBondContact O-N 2.9Å; K37-D41 VanDerWaalsContact O-N 3.1Å; G38-D41 PolarHBondContact O-N 2.94Å; D41-T44 WeakPolarHBondContact O-CB 3.1Å; D41-T44 PolarHBondContact O-N 3.41Å; D41-K45 PolarHBondContact O-N 3.25Å; D41-N62 PolarHBondContact OD1-ND2 3.09Å; D41-N62 PolarHBondContact OD2-ND2 3.2Å; D41-N62 VanDerWaalsContact OD2-ND2 3.09Å
42M98.9Very high98.7Very high105 Ų10559 Ų5952%0.51733%0.331SS..Hα-helixtrans-69.9-39.4174.9-79-54.2-53.200112.8G38 A39 T44 K45 V46G38-M42 PolarHBondContact O-N 3.37Å; A39-M42 PolarHBondContact O-N 2.78Å; M42-T44 VanDerWaalsContact C-N 3.28Å; M42-T44 PolarHBondContact O-N 2.83Å; M42-K45 PolarHBondContact O-N 3.23Å; M42-K45 HydrophobicContact SD-CD 3.94Å; M42-V46 WeakPolarHBondContact O-CG2 3.32Å; M42-V46 PolarHBondContact O-N 3.41Å
43L98.8Very high98.7Very high88 Ų8858.6 Ų58.646%0.46133%0.331SS..Hα-helixtrans-56.7-45172173.764000110.8A39 L40 K45 V46 M47A39-L43 WeakPolarHBondContact O-CB 3.48Å; A39-L43 PolarHBondContact O-N 2.9Å; L40-L43 HydrophobicContact CD1-CD2 4.06Å; L40-L43 PolarHBondContact O-N 2.91Å; L43-K45 VanDerWaalsContact C-N 3.29Å; L43-K45 PolarHBondContact O-N 3.36Å; L43-V46 PolarHBondContact O-N 2.58Å; L43-M47 HydrophobicContact CD1-CG 3.92Å; L43-M47 HydrophobicContact CD1-SD 3.96Å; L43-M47 HydrophobicContact CD2-SD 4.37Å; L43-M47 HydrophobicContact CG-CG 4.26Å; L43-M47 HydrophobicContact CG-SD 3.86Å; L43-M47 WeakPolarHBondContact O-CB 3.37Å; L43-M47 VanDerWaalsContact O-CG 3.27Å; L43-M47 WeakPolarHBondContact O-CG 3.39Å; L43-M47 PolarHBondContact O-N 3.1Å
44T98.9Very high98.7Very high0 Ų058.7 Ų58.70%033%0.334CS..Hα-helixtrans-56-44.7177.3-630000111.3N17 L40 D41 M42 M47 A48 V58 N59N17-T44 PolarHBondContact ND2-OG1 3.3Å; L40-T44 WeakPolarHBondContact O-CB 3.32Å; L40-T44 PolarHBondContact O-N 2.99Å; L40-T44 PolarHBondContact O-OG1 2.83Å; D41-T44 WeakPolarHBondContact O-CB 3.1Å; D41-T44 PolarHBondContact O-N 3.41Å; M42-T44 VanDerWaalsContact C-N 3.28Å; M42-T44 PolarHBondContact O-N 2.83Å; T44-M47 PolarHBondContact O-N 2.82Å; T44-A48 VanDerWaalsContact O-CB 3.3Å; T44-A48 WeakPolarHBondContact O-CB 3.32Å; T44-A48 PolarHBondContact O-N 2.85Å; T44-V58 HydrophobicContact CG2-CG1 4.17Å; T44-N59 VanDerWaalsContact CG2-C 3.45Å
45K98.9Very high98.6Very high109 Ų10965.1 Ų65.147%0.47436%0.362SS..Hα-helixtrans-65.9-43.9178.1-69.6176.1-178.4179.80112.9D41 M42 L43 A48 L49D41-K45 PolarHBondContact O-N 3.25Å; M42-K45 PolarHBondContact O-N 3.23Å; M42-K45 HydrophobicContact SD-CD 3.94Å; L43-K45 VanDerWaalsContact C-N 3.29Å; L43-K45 PolarHBondContact O-N 3.36Å; K45-A48 PolarHBondContact O-N 2.99Å; K45-L49 PolarHBondContact O-N 3.33Å
46V98.8Very high98.6Very high63 Ų6361.5 Ų61.538%0.38234%0.337SS..Hα-helixtrans-64.9-43.8177.8175.40000110.5M42 L43 A48 L49 E50M42-V46 WeakPolarHBondContact O-CG2 3.32Å; M42-V46 PolarHBondContact O-N 3.41Å; L43-V46 PolarHBondContact O-N 2.58Å; V46-A48 VanDerWaalsContact C-N 3.35Å; V46-A48 PolarHBondContact O-N 3.33Å; V46-L49 WeakPolarHBondContact O-CB 3.3Å; V46-L49 PolarHBondContact O-N 2.81Å; V46-E50 HydrophobicContact CG1-CG 4.38Å; V46-E50 WeakPolarHBondContact CG1-OE1 3.31Å; V46-E50 WeakPolarHBondContact O-CG 3.48Å; V46-E50 PolarHBondContact O-N 3.36Å
47M98.7Very high98.6Very high40 Ų4059 Ų5920%0.19732%0.319CS..Hα-helixtrans-62.3-41.4175.1-70.8-179.667.100112.1I15 L43 T44 L49 E50 L51 V58I15-M47 HydrophobicContact CD1-CE 4.2Å; L43-M47 HydrophobicContact CD1-CG 3.92Å; L43-M47 HydrophobicContact CD1-SD 3.96Å; L43-M47 HydrophobicContact CD2-SD 4.37Å; L43-M47 HydrophobicContact CG-CG 4.26Å; L43-M47 HydrophobicContact CG-SD 3.86Å; L43-M47 WeakPolarHBondContact O-CB 3.37Å; L43-M47 VanDerWaalsContact O-CG 3.27Å; L43-M47 WeakPolarHBondContact O-CG 3.39Å; L43-M47 PolarHBondContact O-N 3.1Å; T44-M47 PolarHBondContact O-N 2.82Å; M47-L49 VanDerWaalsContact C-N 3.3Å; M47-L49 PolarHBondContact O-N 3.29Å; M47-E50 PolarHBondContact O-N 3.41Å; M47-L51 HydrophobicContact CB-CD1 4.26Å; M47-L51 HydrophobicContact CE-CD1 3.98Å; M47-L51 WeakPolarHBondContact O-CB 3.48Å; M47-L51 VanDerWaalsContact O-CG 3.23Å; M47-L51 WeakPolarHBondContact O-CG 3.14Å; M47-L51 PolarHBondContact O-N 2.9Å; M47-V58 HydrophobicContact CB-CB 4.14Å; M47-V58 HydrophobicContact CB-CG1 3.94Å; M47-V58 HydrophobicContact CB-CG2 3.97Å; M47-V58 HydrophobicContact CE-CG1 4.23Å; M47-V58 HydrophobicContact CE-CG2 4.44Å; M47-V58 HydrophobicContact SD-CG1 4.36Å
48A98.8Very high98.6Very high7 Ų757.2 Ų57.26%0.05831%0.311CS..Hα-helixtrans-60.4-40.3176.100000112.3T44 K45 V46 G52 V58 N115T44-A48 VanDerWaalsContact O-CB 3.3Å; T44-A48 WeakPolarHBondContact O-CB 3.32Å; T44-A48 PolarHBondContact O-N 2.85Å; K45-A48 PolarHBondContact O-N 2.99Å; V46-A48 VanDerWaalsContact C-N 3.35Å; V46-A48 PolarHBondContact O-N 3.33Å; A48-G52 PolarHBondContact O-N 3.48Å; A48-G52 VanDerWaalsContact O-N 3.12Å; A48-V58 HydrophobicContact CB-CB 4.28Å; A48-N115 VanDerWaalsContact CB-OD1 3.28Å; A48-N115 WeakPolarHBondContact CB-OD1 3.41Å; A48-N115 PolarHBondContact O-ND2 2.86Å
49L98.8Very high98.6Very high136 Ų13656.2 Ų56.271%0.71230%0.3SS*.Hα-helixtrans-64.7-52.4175.4174.464.9000111.6K45 V46 M47K45-L49 PolarHBondContact O-N 3.33Å; V46-L49 WeakPolarHBondContact O-CB 3.3Å; V46-L49 PolarHBondContact O-N 2.81Å; M47-L49 VanDerWaalsContact C-N 3.3Å; M47-L49 PolarHBondContact O-N 3.29Å
50E98.5Very high98.6Very high127 Ų12753.4 Ų53.459%0.59328%0.277SS*.Hα-helixtrans-74.3-31.3-173.7-69.3-179.1-169.400113.6V46 M47V46-E50 HydrophobicContact CG1-CG 4.38Å; V46-E50 WeakPolarHBondContact CG1-OE1 3.31Å; V46-E50 WeakPolarHBondContact O-CG 3.48Å; V46-E50 PolarHBondContact O-N 3.36Å; M47-E50 PolarHBondContact O-N 3.41Å
51L98.4Very high98.6Very high14 Ų1451.7 Ų51.77%0.07327%0.268CS..Hα-helixtrans-94.9-11.8-177.2-55.9177.8000113A3 K7 I15 M47 H54 I56 V58A3-L51 HydrophobicContact CB-CD1 3.83Å; A3-L51 HydrophobicContact CB-CD2 4.41Å; K7-L51 HydrophobicContact CD-CD2 3.84Å; K7-L51 HydrophobicContact CG-CD2 4.42Å; I15-L51 HydrophobicContact CD1-CD1 4.46Å; M47-L51 HydrophobicContact CB-CD1 4.26Å; M47-L51 HydrophobicContact CE-CD1 3.98Å; M47-L51 WeakPolarHBondContact O-CB 3.48Å; M47-L51 VanDerWaalsContact O-CG 3.23Å; M47-L51 WeakPolarHBondContact O-CG 3.14Å; M47-L51 PolarHBondContact O-N 2.9Å; L51-H54 WeakPolarHBondContact O-CA 3.38Å; L51-H54 WeakPolarHBondContact O-CB 3.26Å; L51-H54 PolarHBondContact O-N 3.23Å; L51-I56 HydrophobicContact CB-CB 3.96Å; L51-I56 HydrophobicContact CB-CG2 4.22Å; L51-I56 HydrophobicContact CD1-CG2 4.27Å; L51-I56 PolarHBondContact O-N 2.9Å; L51-V58 HydrophobicContact CD1-CG2 3.94Å
52G98.4Very high98.6Very high23 Ų2351 Ų5124%0.23727%0.265CS..G310 helixtrans-52-47.6175.800000114.3A48 H54 Q55A48-G52 PolarHBondContact O-N 3.48Å; A48-G52 VanDerWaalsContact O-N 3.12Å; G52-H54 PolarHBondContact O-N 3.22Å; G52-Q55 PolarHBondContact O-N 2.91Å
53P97.9Very high98.6Very high106 Ų10646.6 Ų46.669%0.68824%0.244SC*.G310 helixtrans-59.1-17.9175.4-26.635.9000114.7
54H97.9Very high98.6Very high75 Ų7542.9 Ų42.935%0.34723%0.225SC..G310 helixtrans-95.410.5176.3-58.9-70.2000113.2K7 G12 L51 G52 I56K7-H54 WeakPolarHBondContact CE-NE2 3.45Å; K7-H54 HydrophobicContact CG-CB 4.2Å; K7-H54 PolarHBondContact NZ-NE2 3.21Å; G12-H54 WeakPolarHBondContact CA-O 3.38Å; L51-H54 WeakPolarHBondContact O-CA 3.38Å; L51-H54 WeakPolarHBondContact O-CB 3.26Å; L51-H54 PolarHBondContact O-N 3.23Å; G52-H54 PolarHBondContact O-N 3.22Å; H54-I56 HydrophobicContact CB-CD1 4.02Å; H54-I56 HydrophobicContact CB-CG1 4.24Å; H54-I56 PolarHBondContact O-N 2.89Å
55Q97.7Very high98.5Very high154 Ų15443.6 Ų43.672%0.7223%0.229SC*.THydrogen-bonded Turntrans57.334.7-175.4-53.1-64.2-0.800112.8G12 G13 G52G12-Q55 CarbonylContact C-O 3.56Å; G12-Q55 WeakPolarHBondContact CA-O 3.44Å; G13-Q55 PolarHBondContact N-O 3.3Å; G52-Q55 PolarHBondContact O-N 2.91Å
56I98.6Very high98.5Very high2 Ų239.4 Ų39.41%0.0121%0.212CC..EExtended strand (participates in β ladder)trans-109.9116.4175.7-59.4167.3000108.3M6 K7 G13 I15 L51 H54 V58M6-I56 HydrophobicContact CB-CD1 3.58Å; M6-I56 HydrophobicContact CB-CG1 4.36Å; M6-I56 HydrophobicContact CE-CD1 4.44Å; M6-I56 HydrophobicContact CE-CG1 4.12Å; M6-I56 HydrophobicContact CE-CG2 3.87Å; M6-I56 HydrophobicContact SD-CG2 4.4Å; K7-I56 HydrophobicContact CG-CD1 4.02Å; G13-I56 CarbonylContact O-C 3.58Å; G13-I56 VanDerWaalsContact O-CA 3.32Å; G13-I56 WeakPolarHBondContact O-CA 3.41Å; I15-I56 HydrophobicContact CD1-CG2 4.07Å; I15-I56 HydrophobicContact CG1-CG2 4.28Å; L51-I56 HydrophobicContact CB-CB 3.96Å; L51-I56 HydrophobicContact CB-CG2 4.22Å; L51-I56 HydrophobicContact CD1-CG2 4.27Å; L51-I56 PolarHBondContact O-N 2.9Å; H54-I56 HydrophobicContact CB-CD1 4.02Å; H54-I56 HydrophobicContact CB-CG1 4.24Å; H54-I56 PolarHBondContact O-N 2.89Å; I56-V58 HydrophobicContact CG2-CG2 4.31Å
57R98.8Very high98.3Very high23 Ų2339.1 Ų39.19%0.08721%0.208CC..EExtended strand (participates in β ladder)trans-85.2142.9173.5-60.8-178-60.7103.90.7110.2G13 S14 I15 L106 S108 S111 S112 I114 N115G13-R57 PolarHBondContact O-N 3.08Å; S14-R57 CarbonylContact C-O 3.48Å; S14-R57 WeakPolarHBondContact CA-O 3.41Å; S14-R57 PolarHBondContact OG-NH2 3.41Å; I15-R57 PolarHBondContact N-O 2.99Å; R57-L106 PolarHBondContact NH1-O 2.93Å; R57-L106 PolarHBondContact NH2-O 2.95Å; R57-S108 PolarHBondContact NH2-O 3.05Å; R57-S111 PolarHBondContact NH1-O 3.21Å; R57-S111 PolarHBondContact NH1-OG 3.3Å; R57-S111 PolarHBondContact NH2-OG 2.88Å; R57-S112 WeakPolarHBondContact CD-O 3.39Å; R57-I114 PolarHBondContact NH1-O 3.02Å; R57-N115 VanDerWaalsContact CA-OD1 3.3Å; R57-N115 WeakPolarHBondContact CA-OD1 3.27Å; R57-N115 HydrophobicContact CG-CB 4.45Å
58V98.8Very high98.1Very high0 Ų039.6 Ų39.60%021%0.213CC..EExtended strand (participates in β ladder)trans-133.5118.6175.3-167.60000108.8I15 T44 M47 A48 L51 I56 N115 G116I15-V58 HydrophobicContact CB-CG1 4.18Å; I15-V58 HydrophobicContact CB-CG2 4.25Å; I15-V58 HydrophobicContact CD1-CG2 4.32Å; I15-V58 HydrophobicContact CG2-CG1 4.23Å; I15-V58 WeakPolarHBondContact O-CA 3.38Å; T44-V58 HydrophobicContact CG2-CG1 4.17Å; M47-V58 HydrophobicContact CB-CB 4.14Å; M47-V58 HydrophobicContact CB-CG1 3.94Å; M47-V58 HydrophobicContact CB-CG2 3.97Å; M47-V58 HydrophobicContact CE-CG1 4.23Å; M47-V58 HydrophobicContact CE-CG2 4.44Å; M47-V58 HydrophobicContact SD-CG1 4.36Å; A48-V58 HydrophobicContact CB-CB 4.28Å; L51-V58 HydrophobicContact CD1-CG2 3.94Å; I56-V58 HydrophobicContact CG2-CG2 4.31Å; V58-N115 PolarHBondContact N-OD1 2.93Å; V58-N115 PolarHBondContact O-OD1 3.31Å; V58-G116 VanDerWaalsContact O-CA 3.31Å; V58-G116 WeakPolarHBondContact O-CA 3.13Å; V58-G116 PolarHBondContact O-N 3.1Å
59N98.9Very high97.9Very high0 Ų047.9 Ų47.90%025%0.247CC..EExtended strand (participates in β ladder)trans-131.7169.2-179.9-64.9-66.7000110.1I15 V16 N17 T44 L106 I114 N115 G116 V117I15-N59 PolarHBondContact O-N 3.15Å; V16-N59 CarbonylContact C-O 3.59Å; V16-N59 WeakPolarHBondContact CA-O 3.35Å; N17-N59 PolarHBondContact N-O 3.18Å; T44-N59 VanDerWaalsContact CG2-C 3.45Å; N59-L106 HydrophobicContact CB-CD1 3.96Å; N59-L106 HydrophobicContact CB-CD2 4.16Å; N59-L106 HydrophobicContact CB-CG 4.48Å; N59-I114 PolarHBondContact ND2-O 2.85Å; N59-I114 PolarHBondContact OD1-O 3.04Å; N59-N115 WeakPolarHBondContact OD1-CA 3.35Å; N59-N115 PolarHBondContact OD1-N 2.82Å; N59-G116 PolarHBondContact OD1-N 3.04Å; N59-V117 HydrophobicContact CB-CG1 4.07Å; N59-V117 WeakPolarHBondContact OD1-CG1 3.5Å; N59-V117 PolarHBondContact OD1-N 2.99Å
60S98.9Very high97.5Very high0 Ų047.8 Ų47.80%025%0.245CC..EExtended strand (participates in β ladder)trans-129.4149.5173.752.20000111.5N17 V117 A118 L119N17-S60 CarbonylContact O-C 3.54Å; N17-S60 WeakPolarHBondContact O-CA 3.35Å; N17-S60 WeakPolarHBondContact O-CB 3.27Å; S60-V117 PolarHBondContact N-O 2.87Å; S60-V117 PolarHBondContact OG-O 2.74Å; S60-V117 VanDerWaalsContact OG-O 3.04Å; S60-A118 VanDerWaalsContact OG-CA 3.29Å; S60-A118 WeakPolarHBondContact OG-CA 3.39Å; S60-L119 WeakPolarHBondContact O-CB 3.4Å; S60-L119 PolarHBondContact O-N 3.16Å
61V98.9Very high97.3Very high0 Ų042.1 Ų42.10%022%0.221CC..EExtended strand (participates in β ladder)trans-107.5136.1168.4-64.80000109.2V16 N17 V18 S19 P63 V99 I103 L106 V121V16-V61 HydrophobicContact CG1-CG1 4.04Å; V16-V61 HydrophobicContact CG1-CG2 4.29Å; N17-V61 PolarHBondContact O-N 2.82Å; V18-V61 HydrophobicContact CB-CG2 4.37Å; V18-V61 HydrophobicContact CG1-CG2 4.25Å; V18-V61 HydrophobicContact CG2-CG2 4.16Å; S19-V61 CarbonylContact C-O 3.59Å; S19-V61 WeakPolarHBondContact CA-O 3.4Å; S19-V61 PolarHBondContact N-O 3.25Å; V61-P63 VanDerWaalsContact C-CD 3.48Å; V61-P63 VanDerWaalsContact O-CD 3.26Å; V61-P63 WeakPolarHBondContact O-CD 3.47Å; V61-V99 HydrophobicContact CG2-CG1 4.13Å; V61-I103 HydrophobicContact CG1-CG1 4.1Å; V61-I103 HydrophobicContact CG2-CD1 4.27Å; V61-I103 HydrophobicContact CG2-CG1 3.86Å; V61-L106 HydrophobicContact CG1-CD1 3.59Å; V61-V121 HydrophobicContact CB-CG2 4.4Å
62N98.8Very high97Very high0 Ų048.1 Ų48.10%024%0.242CC..EExtended strand (participates in β ladder)trans-123.376.9-170.8-6664.1000109.2S19 S20 S23 D41 A118 L119 V121S19-N62 WeakPolarHBondContact CB-ND2 3.14Å; S19-N62 PolarHBondContact OG-ND2 3.19Å; S20-N62 PolarHBondContact O-ND2 3.23Å; S20-N62 VanDerWaalsContact O-ND2 3.1Å; S23-N62 PolarHBondContact OG-ND2 3.34Å; D41-N62 PolarHBondContact OD1-ND2 3.09Å; D41-N62 PolarHBondContact OD2-ND2 3.2Å; D41-N62 VanDerWaalsContact OD2-ND2 3.09Å; N62-A118 WeakPolarHBondContact OD1-CA 3.46Å; N62-A118 WeakPolarHBondContact OD1-CB 3.29Å; N62-L119 PolarHBondContact N-O 3.43Å; N62-V121 PolarHBondContact O-N 3.21Å
63P98.7Very high96.7Very high12 Ų1254.1 Ų54.18%0.07827%0.268CS..EExtended strand (participates in β ladder)trans-73.5156.2-176.430-36.3000113.2Q21 V61 V66 V99 V121Q21-P63 PolarHBondContact N-O 3.46Å; V61-P63 VanDerWaalsContact C-CD 3.48Å; V61-P63 VanDerWaalsContact O-CD 3.26Å; V61-P63 WeakPolarHBondContact O-CD 3.47Å; P63-V66 HydrophobicContact CB-CG2 4.32Å; P63-V99 HydrophobicContact CB-CG2 3.75Å; P63-V99 HydrophobicContact CG-CG2 4.36Å; P63-V121 CarbonylContact C-O 3.58Å; P63-V121 VanDerWaalsContact CA-O 3.23Å; P63-V121 WeakPolarHBondContact CA-O 3.46Å; P63-V121 HydrophobicContact CB-CB 4.3Å
64T98.3Very high96.3Very high10 Ų1050.2 Ų50.26%0.06125%0.247CC..  trans-70.1-168.8157.7-169.20000110.9Q21 V66 I88 A94 V121Q21-T64 PolarHBondContact OE1-OG1 2.84Å; T64-V66 PolarHBondContact O-N 3.41Å; T64-I88 HydrophobicContact CG2-CD1 4.24Å; T64-I88 WeakPolarHBondContact OG1-CD1 3.45Å; T64-A94 HydrophobicContact CG2-CB 3.74Å; T64-V121 PolarHBondContact N-O 3.45Å
65V97.6Very high96.1Very high14 Ų1448 Ų489%0.08524%0.236CC..  trans-56.7135.8173.5-176.60000109.3M67 W75 M84 F93 A94V65-M67 HydrophobicContact CG1-SD 4.31Å; V65-W75 HydrophobicContact CB-CG 4.5Å; V65-W75 HydrophobicContact CG1-CB 3.98Å; V65-W75 HydrophobicContact CG1-CG 3.75Å; V65-W75 HydrophobicContact CG2-CD2 3.81Å; V65-W75 HydrophobicContact CG2-CG 3.89Å; V65-W75 HydrophobicContact CG2-CZ2 4.31Å; V65-M84 HydrophobicContact CG2-CG 4.34Å; V65-F93 HydrophobicContact CB-CB 4.48Å; V65-F93 HydrophobicContact CB-CD1 3.69Å; V65-F93 HydrophobicContact CB-CD2 4.02Å; V65-F93 HydrophobicContact CB-CE1 3.81Å; V65-F93 HydrophobicContact CB-CE2 4.12Å; V65-F93 HydrophobicContact CB-CG 3.81Å; V65-F93 HydrophobicContact CB-CZ 4.02Å; V65-F93 HydrophobicContact CG1-CD1 4.42Å; V65-F93 HydrophobicContact CG1-CD2 3.84Å; V65-F93 HydrophobicContact CG1-CE1 4.43Å; V65-F93 HydrophobicContact CG1-CE2 3.85Å; V65-F93 HydrophobicContact CG1-CG 4.14Å; V65-F93 HydrophobicContact CG1-CZ 4.16Å; V65-F93 HydrophobicContact CG2-CD1 4.23Å; V65-F93 HydrophobicContact CG2-CE1 3.88Å; V65-F93 HydrophobicContact CG2-CZ 4.09Å; V65-F93 VanDerWaalsContact O-CB 3.3Å; V65-F93 WeakPolarHBondContact O-CB 3.21Å; V65-A94 PolarHBondContact O-N 3.05Å
66V97.9Very high95.9Very high21 Ų2144 Ų4413%0.12722%0.224CC..BIsolated β-bridgetrans-124131.4169.7-175.30000107.2P63 T64 T68 G71 A94 E96 V99P63-V66 HydrophobicContact CB-CG2 4.32Å; T64-V66 PolarHBondContact O-N 3.41Å; V66-T68 HydrophobicContact CB-CG2 4.28Å; V66-T68 HydrophobicContact CG1-CG2 3.78Å; V66-T68 PolarHBondContact O-N 2.98Å; V66-G71 WeakPolarHBondContact O-CA 3.37Å; V66-A94 WeakPolarHBondContact CA-O 3.31Å; V66-A94 HydrophobicContact CG2-CB 3.94Å; V66-E96 HydrophobicContact CG1-CG 3.9Å; V66-V99 HydrophobicContact CG2-CG2 3.88Å
67M95.4Very high95.7Very high58 Ų5848 Ų4829%0.28625%0.246SC..  trans-78.342.8-171-69.6-61.3-7500114.7V65 R72 F93V65-M67 HydrophobicContact CG1-SD 4.31Å; M67-R72 HydrophobicContact CE-CG 3.78Å; M67-R72 PolarHBondContact O-NE 2.87Å; M67-R72 PolarHBondContact O-NH2 3.04Å; M67-F93 HydrophobicContact CG-CD2 4.12Å; M67-F93 HydrophobicContact SD-CD2 4.08Å; M67-F93 HydrophobicContact SD-CE2 4.25Å
68T94.9Very high95.6Very high49 Ų4951.7 Ų51.730%0.30127%0.273SS..SBendtrans-70.6-179.4166.771.40000111V66 M70 G71 R72 E96V66-T68 HydrophobicContact CB-CG2 4.28Å; V66-T68 HydrophobicContact CG1-CG2 3.78Å; V66-T68 PolarHBondContact O-N 2.98Å; T68-M70 PolarHBondContact O-N 2.94Å; T68-M70 PolarHBondContact OG1-N 2.97Å; T68-G71 PolarHBondContact O-N 3.01Å; T68-G71 VanDerWaalsContact O-N 3.17Å; T68-G71 PolarHBondContact OG1-N 3.33Å; T68-R72 WeakPolarHBondContact O-CG 3.24Å; T68-R72 PolarHBondContact O-N 3.05Å; T68-E96 HydrophobicContact CG2-CG 4.28Å; T68-E96 WeakPolarHBondContact CG2-OE1 3.44Å
69K93.8Very high95.4Very high181 Ų18159.1 Ų59.179%0.78731%0.307SS*.Hα-helixtrans-52.3-39.7171.8-173.9177.8178.9179.90112.3L73K69-L73 WeakPolarHBondContact O-CG 3.39Å; K69-L73 PolarHBondContact O-N 3.15Å
70M91.5Very high95.2Very high135 Ų13562.7 Ų62.767%0.66532%0.323SS*.Hα-helixtrans-68.9-46.1178.1-177.5-178.1-7100111.8T68 R72 L73T68-M70 PolarHBondContact O-N 2.94Å; T68-M70 PolarHBondContact OG1-N 2.97Å; M70-R72 VanDerWaalsContact C-N 3.3Å; M70-R72 PolarHBondContact O-N 3Å; M70-L73 PolarHBondContact O-N 2.97Å
71G92.6Very high95.1Very high8 Ų863.1 Ų63.18%0.08233%0.326CS..Hα-helixtrans-59.5-42.4178.700000112.1V66 T68 L73 G74 W75V66-G71 WeakPolarHBondContact O-CA 3.37Å; T68-G71 PolarHBondContact O-N 3.01Å; T68-G71 VanDerWaalsContact O-N 3.17Å; T68-G71 PolarHBondContact OG1-N 3.33Å; G71-L73 VanDerWaalsContact C-N 3.33Å; G71-L73 PolarHBondContact O-N 3.39Å; G71-G74 PolarHBondContact O-N 3.22Å; G71-G74 VanDerWaalsContact O-N 3.17Å; G71-W75 WeakPolarHBondContact O-CB 3.4Å; G71-W75 PolarHBondContact O-N 3.19Å
72R93.1Very high95Very high140 Ų14068.4 Ų68.453%0.52835%0.351SS..Hα-helixtrans-62.8-35178.3-70.1175.2-162.9-92.5-0.4113M67 T68 M70 G74 S76M67-R72 HydrophobicContact CE-CG 3.78Å; M67-R72 PolarHBondContact O-NE 2.87Å; M67-R72 PolarHBondContact O-NH2 3.04Å; T68-R72 WeakPolarHBondContact O-CG 3.24Å; T68-R72 PolarHBondContact O-N 3.05Å; M70-R72 VanDerWaalsContact C-N 3.3Å; M70-R72 PolarHBondContact O-N 3Å; R72-G74 VanDerWaalsContact C-N 3.29Å; R72-G74 PolarHBondContact O-N 2.77Å; R72-S76 VanDerWaalsContact C-OG 3.27Å; R72-S76 VanDerWaalsContact CA-OG 3.29Å; R72-S76 WeakPolarHBondContact CA-OG 3.39Å; R72-S76 WeakPolarHBondContact CB-OG 3.23Å; R72-S76 VanDerWaalsContact O-CB 3.26Å; R72-S76 WeakPolarHBondContact O-CB 3.36Å; R72-S76 PolarHBondContact O-N 3.19Å; R72-S76 PolarHBondContact O-OG 3.3Å
73L91.8Very high94.8Very high149 Ų14972.8 Ų72.878%0.7838%0.378SS*.Hα-helixtrans-63.3-35.9176.4-69.5169.4000112.5K69 M70 G71K69-L73 WeakPolarHBondContact O-CG 3.39Å; K69-L73 PolarHBondContact O-N 3.15Å; M70-L73 PolarHBondContact O-N 2.97Å; G71-L73 VanDerWaalsContact C-N 3.33Å; G71-L73 PolarHBondContact O-N 3.39Å
74G88.9Confident94.7Very high23 Ų2372.7 Ų72.724%0.23738%0.376CS..Hα-helixtrans-94.8-24.7-176.500000115.3G71 R72 K80G71-G74 PolarHBondContact O-N 3.22Å; G71-G74 VanDerWaalsContact O-N 3.17Å; R72-G74 VanDerWaalsContact C-N 3.29Å; R72-G74 PolarHBondContact O-N 2.77Å; G74-K80 WeakPolarHBondContact O-CD 3.14Å; G74-K80 VanDerWaalsContact O-CE 3.32Å; G74-K80 WeakPolarHBondContact O-CE 3.35Å; G74-K80 PolarHBondContact O-NZ 3.18Å
75W93.6Very high94.7Very high30 Ų3074.8 Ų74.811%0.11439%0.385CS..Hα-helixtrans-137.118.4-162.3-55.997.2000114.4L27 V65 G71 D77 K80 M84 F93L27-W75 HydrophobicContact CD1-CZ2 4.27Å; V65-W75 HydrophobicContact CB-CG 4.5Å; V65-W75 HydrophobicContact CG1-CB 3.98Å; V65-W75 HydrophobicContact CG1-CG 3.75Å; V65-W75 HydrophobicContact CG2-CD2 3.81Å; V65-W75 HydrophobicContact CG2-CG 3.89Å; V65-W75 HydrophobicContact CG2-CZ2 4.31Å; G71-W75 WeakPolarHBondContact O-CB 3.4Å; G71-W75 PolarHBondContact O-N 3.19Å; W75-D77 VanDerWaalsContact C-N 3.33Å; W75-K80 HydrophobicContact CE3-CD 4.11Å; W75-K80 HydrophobicContact CE3-CG 3.84Å; W75-K80 HydrophobicContact CZ3-CD 4.18Å; W75-K80 HydrophobicContact CZ3-CG 3.75Å; W75-M84 HydrophobicContact CE3-CB 4.16Å; W75-M84 HydrophobicContact CH2-CB 4.49Å; W75-M84 HydrophobicContact CH2-CE 3.19Å; W75-M84 HydrophobicContact CH2-CG 4.5Å; W75-M84 HydrophobicContact CZ2-CE 3.88Å; W75-M84 HydrophobicContact CZ3-CB 3.78Å; W75-M84 HydrophobicContact CZ3-CE 3.71Å; W75-M84 HydrophobicContact CZ3-CG 4.2Å; W75-F93 HydrophobicContact CB-CE2 4.44Å
76S93.8Very high94.7Very high69 Ų6978.5 Ų78.548%0.48341%0.411SS..  trans-74.2-21.3175.2-670000114.1R72 P78R72-S76 VanDerWaalsContact C-OG 3.27Å; R72-S76 VanDerWaalsContact CA-OG 3.29Å; R72-S76 WeakPolarHBondContact CA-OG 3.39Å; R72-S76 WeakPolarHBondContact CB-OG 3.23Å; R72-S76 VanDerWaalsContact O-CB 3.26Å; R72-S76 WeakPolarHBondContact O-CB 3.36Å; R72-S76 PolarHBondContact O-N 3.19Å; R72-S76 PolarHBondContact O-OG 3.3Å; S76-P78 VanDerWaalsContact O-CD 3.27Å; S76-P78 WeakPolarHBondContact O-CD 3.39Å
77D95.7Very high94.6Very high86 Ų8683.3 Ų83.346%0.4643%0.427SS..SBendtrans-63.8116.8172.8174.7-1.4000109.6W75 E79 K80 A81W75-D77 VanDerWaalsContact C-N 3.33Å; D77-E79 VanDerWaalsContact C-N 3.31Å; D77-E79 PolarHBondContact O-N 2.87Å; D77-E79 PolarHBondContact OD1-N 3.19Å; D77-K80 HydrophobicContact CB-CB 3.97Å; D77-K80 PolarHBondContact O-N 3.44Å; D77-A81 WeakPolarHBondContact O-CB 3.43Å; D77-A81 PolarHBondContact O-N 2.88Å
78P94.9Very high94.8Very high101 Ų10180.9 Ų80.966%0.65642%0.415SS*.Hα-helixtrans-57.8-37.9-176.9-25.135.2000114.1S76 A81 Q82S76-P78 VanDerWaalsContact O-CD 3.27Å; S76-P78 WeakPolarHBondContact O-CD 3.39Å; P78-A81 PolarHBondContact O-N 3.2Å; P78-Q82 VanDerWaalsContact O-CB 3.25Å; P78-Q82 WeakPolarHBondContact O-CB 3.29Å; P78-Q82 PolarHBondContact O-N 3.09Å
79E96.1Very high95Very high155 Ų15582.4 Ų82.472%0.72443%0.426SS*.Hα-helixtrans-69.8-45.5-178-69.5-168.6168.900111.1D77 A81 Q82 T83D77-E79 VanDerWaalsContact C-N 3.31Å; D77-E79 PolarHBondContact O-N 2.87Å; D77-E79 PolarHBondContact OD1-N 3.19Å; E79-A81 PolarHBondContact O-N 2.97Å; E79-Q82 PolarHBondContact O-N 3.5Å; E79-T83 PolarHBondContact O-N 3.39Å; E79-T83 PolarHBondContact O-OG1 3.18Å; E79-T83 VanDerWaalsContact O-OG1 3.06Å
80K94.7Very high95.2Very high76 Ų7679.3 Ų79.333%0.3342%0.417SS..Hα-helixtrans-61-45.1174.7-173.3-177.7-179.7-177.70111.5G74 W75 D77 Q82 T83 M84G74-K80 WeakPolarHBondContact O-CD 3.14Å; G74-K80 VanDerWaalsContact O-CE 3.32Å; G74-K80 WeakPolarHBondContact O-CE 3.35Å; G74-K80 PolarHBondContact O-NZ 3.18Å; W75-K80 HydrophobicContact CE3-CD 4.11Å; W75-K80 HydrophobicContact CE3-CG 3.84Å; W75-K80 HydrophobicContact CZ3-CD 4.18Å; W75-K80 HydrophobicContact CZ3-CG 3.75Å; D77-K80 HydrophobicContact CB-CB 3.97Å; D77-K80 PolarHBondContact O-N 3.44Å; K80-Q82 VanDerWaalsContact C-N 3.33Å; K80-Q82 PolarHBondContact O-N 3.15Å; K80-T83 PolarHBondContact O-N 2.97Å; K80-M84 PolarHBondContact O-N 2.99Å; K80-M84 VanDerWaalsContact O-N 3.14Å
81A96Very high95.5Very high8 Ų875.1 Ų75.17%0.06641%0.409CS..Hα-helixtrans-62.9-41.5177.600000111.6D77 P78 E79 M84 K85 F93D77-A81 WeakPolarHBondContact O-CB 3.43Å; D77-A81 PolarHBondContact O-N 2.88Å; P78-A81 PolarHBondContact O-N 3.2Å; E79-A81 PolarHBondContact O-N 2.97Å; A81-M84 PolarHBondContact O-N 3.47Å; A81-K85 VanDerWaalsContact O-CE 3.27Å; A81-K85 WeakPolarHBondContact O-CE 3.26Å; A81-K85 WeakPolarHBondContact O-CG 3.48Å; A81-K85 PolarHBondContact O-N 2.81Å; A81-F93 HydrophobicContact CB-CE2 4Å; A81-F93 HydrophobicContact CB-CZ 4.04Å
82Q97Very high95.8Very high112 Ų11279.6 Ų79.652%0.52342%0.423SS..Hα-helixtrans-66.4-39.3179.8-16959.420.300112.1P78 E79 K80 M84 K85 S86P78-Q82 VanDerWaalsContact O-CB 3.25Å; P78-Q82 WeakPolarHBondContact O-CB 3.29Å; P78-Q82 PolarHBondContact O-N 3.09Å; E79-Q82 PolarHBondContact O-N 3.5Å; K80-Q82 VanDerWaalsContact C-N 3.33Å; K80-Q82 PolarHBondContact O-N 3.15Å; Q82-M84 VanDerWaalsContact C-N 3.32Å; Q82-M84 PolarHBondContact O-N 2.88Å; Q82-K85 PolarHBondContact O-N 2.76Å; Q82-S86 PolarHBondContact O-N 3.26Å
83T95.2Very high96Very high91 Ų9173.8 Ų73.856%0.55840%0.402SS*.Hα-helixtrans-64.2-36.2175-60.80000112.1E79 K80 S86 R87E79-T83 PolarHBondContact O-N 3.39Å; E79-T83 PolarHBondContact O-OG1 3.18Å; E79-T83 VanDerWaalsContact O-OG1 3.06Å; K80-T83 PolarHBondContact O-N 2.97Å; T83-S86 PolarHBondContact O-OG 3.38Å; T83-R87 WeakPolarHBondContact O-CG 3.47Å
84M95.9Very high96.3Very high10 Ų1066.9 Ų66.95%0.04937%0.366CS..Hα-helixtrans-69.1-48173.5-177.158.573.700111L27 V65 W75 K80 A81 Q82 S86 R87 I88 F93 Y125L27-M84 HydrophobicContact CD2-CE 3.65Å; V65-M84 HydrophobicContact CG2-CG 4.34Å; W75-M84 HydrophobicContact CE3-CB 4.16Å; W75-M84 HydrophobicContact CH2-CB 4.49Å; W75-M84 HydrophobicContact CH2-CE 3.19Å; W75-M84 HydrophobicContact CH2-CG 4.5Å; W75-M84 HydrophobicContact CZ2-CE 3.88Å; W75-M84 HydrophobicContact CZ3-CB 3.78Å; W75-M84 HydrophobicContact CZ3-CE 3.71Å; W75-M84 HydrophobicContact CZ3-CG 4.2Å; K80-M84 PolarHBondContact O-N 2.99Å; K80-M84 VanDerWaalsContact O-N 3.14Å; A81-M84 PolarHBondContact O-N 3.47Å; Q82-M84 VanDerWaalsContact C-N 3.32Å; Q82-M84 PolarHBondContact O-N 2.88Å; M84-S86 VanDerWaalsContact C-N 3.28Å; M84-S86 PolarHBondContact O-N 2.97Å; M84-R87 WeakPolarHBondContact O-CB 3.39Å; M84-R87 PolarHBondContact O-N 3.21Å; M84-I88 HydrophobicContact CG-CD1 4.45Å; M84-F93 HydrophobicContact CB-CE1 3.9Å; M84-F93 HydrophobicContact CB-CZ 4.11Å; M84-F93 HydrophobicContact CG-CE1 3.62Å; M84-F93 HydrophobicContact CG-CZ 4.23Å; M84-Y125 HydrophobicContact CE-CE2 4.33Å; M84-Y125 HydrophobicContact SD-CD2 3.87Å; M84-Y125 HydrophobicContact SD-CE2 3.26Å; M84-Y125 WeakPolarHBondContact SD-CE2 3.24Å
85K97.6Very high96.8Very high55 Ų5570.7 Ų70.724%0.23938%0.378CS..Hα-helixtrans-58.6-36.2178.8-77.9178.1-84.1155.20113A81 Q82 R87 I88 F93A81-K85 VanDerWaalsContact O-CE 3.27Å; A81-K85 WeakPolarHBondContact O-CE 3.26Å; A81-K85 WeakPolarHBondContact O-CG 3.48Å; A81-K85 PolarHBondContact O-N 2.81Å; Q82-K85 PolarHBondContact O-N 2.76Å; K85-R87 PolarHBondContact O-N 3.43Å; K85-I88 PolarHBondContact O-N 3.11Å; K85-F93 HydrophobicContact CG-CD1 3.79Å; K85-F93 HydrophobicContact CG-CE1 3.61Å; K85-F93 HydrophobicContact CG-CE2 4.48Å; K85-F93 HydrophobicContact CG-CG 4.31Å; K85-F93 HydrophobicContact CG-CZ 3.99Å
86S97.6Very high97Very high91 Ų9174.5 Ų74.564%0.63640%0.397SS*.THydrogen-bonded Turntrans-67.1-14.8177.869.30000113.9Q82 T83 M84Q82-S86 PolarHBondContact O-N 3.26Å; T83-S86 PolarHBondContact O-OG 3.38Å; M84-S86 VanDerWaalsContact C-N 3.28Å; M84-S86 PolarHBondContact O-N 2.97Å
87R97.3Very high97.2Very high123 Ų12376.8 Ų76.846%0.46440%0.4SS..THydrogen-bonded Turntrans-96-2.9174.2-61.5175.763.8-176.91.1112.7T83 M84 K85 Y125T83-R87 WeakPolarHBondContact O-CG 3.47Å; M84-R87 WeakPolarHBondContact O-CB 3.39Å; M84-R87 PolarHBondContact O-N 3.21Å; K85-R87 PolarHBondContact O-N 3.43Å; R87-Y125 HydrophobicContact CB-CD2 3.99Å; R87-Y125 HydrophobicContact CB-CE2 3.75Å; R87-Y125 PolarHBondContact NH1-OH 3.1Å; R87-Y125 PolarHBondContact NH2-OH 3.2Å
88I98.5Very high97.3Very high6 Ų675 Ų753%0.03139%0.39CS..SBendtrans-99.5116.8176.6-59.8171.9000106.9T64 M84 K85 L90 G91 R92 F93 D122 G123 Y125T64-I88 HydrophobicContact CG2-CD1 4.24Å; T64-I88 WeakPolarHBondContact OG1-CD1 3.45Å; M84-I88 HydrophobicContact CG-CD1 4.45Å; K85-I88 PolarHBondContact O-N 3.11Å; I88-L90 HydrophobicContact CG2-CB 4.4Å; I88-L90 PolarHBondContact O-N 3.37Å; I88-G91 WeakPolarHBondContact O-CA 3.5Å; I88-G91 PolarHBondContact O-N 3.17Å; I88-R92 WeakPolarHBondContact CD1-O 3.37Å; I88-F93 HydrophobicContact CD1-CD1 3.81Å; I88-F93 HydrophobicContact CD1-CE1 4.13Å; I88-D122 WeakPolarHBondContact CG2-O 3.48Å; I88-G123 WeakPolarHBondContact CG2-O 3.32Å; I88-Y125 HydrophobicContact CG1-CD2 3.98Å
89P98.6Very high97.5Very high82 Ų8270.9 Ų70.953%0.53236%0.364SS..THydrogen-bonded Turntrans-52-37.8177.5-3236.2000114.9G91 G123 G124P89-G91 PolarHBondContact O-N 3.36Å; P89-G123 VanDerWaalsContact CD-O 3.24Å; P89-G123 WeakPolarHBondContact CD-O 3.46Å; P89-G124 WeakPolarHBondContact CD-O 3.41Å
90L98.6Very high97.6Very high116 Ų11667 Ų6761%0.60735%0.35SS*.THydrogen-bonded Turntrans-75.2-1.9174.3-63.7-171.8000114.4I88 R92 G123I88-L90 HydrophobicContact CG2-CB 4.4Å; I88-L90 PolarHBondContact O-N 3.37Å; L90-R92 PolarHBondContact O-N 2.55Å; L90-R92 VanDerWaalsContact O-N 3.1Å; L90-G123 PolarHBondContact N-O 3.01Å; L90-G123 VanDerWaalsContact N-O 3.1Å
91G98Very high97.8Very high47 Ų4768.1 Ų68.149%0.48536%0.36SS..SBendtrans68.57.3172.100000115.9I88 P89I88-G91 WeakPolarHBondContact O-CA 3.5Å; I88-G91 PolarHBondContact O-N 3.17Å; P89-G91 PolarHBondContact O-N 3.36Å
92R98.1Very high97.9Very high102 Ų10268.9 Ų68.939%0.38537%0.365SS..SBendtrans-138.1159.9-175.967.7171.5-174.188.9-7.4112.6I88 L90 D98I88-R92 WeakPolarHBondContact CD1-O 3.37Å; L90-R92 PolarHBondContact O-N 2.55Å; L90-R92 VanDerWaalsContact O-N 3.1Å; R92-D98 IonicContact CZ-OD2 3.16Å; R92-D98 IonicContact NH1-OD2 2.74Å; R92-D98 PolarHBondContact NH1-OD2 3.29Å; R92-D98 IonicContact NH2-OD1 3.44Å; R92-D98 PolarHBondContact NH2-OD1 2.98Å; R92-D98 IonicContact NH2-OD2 3.24Å; R92-D98 PolarHBondContact NH2-OD2 3.19Å; R92-D98 VanDerWaalsContact NH2-OD2 3.16Å
93F98.5Very high98Very high17 Ų1765.4 Ų65.48%0.07535%0.349CS..PPolyproline II helixtrans-73.4162.4164-69.9-20.9000111V65 M67 W75 A81 M84 K85 I88V65-F93 HydrophobicContact CB-CB 4.48Å; V65-F93 HydrophobicContact CB-CD1 3.69Å; V65-F93 HydrophobicContact CB-CD2 4.02Å; V65-F93 HydrophobicContact CB-CE1 3.81Å; V65-F93 HydrophobicContact CB-CE2 4.12Å; V65-F93 HydrophobicContact CB-CG 3.81Å; V65-F93 HydrophobicContact CB-CZ 4.02Å; V65-F93 HydrophobicContact CG1-CD1 4.42Å; V65-F93 HydrophobicContact CG1-CD2 3.84Å; V65-F93 HydrophobicContact CG1-CE1 4.43Å; V65-F93 HydrophobicContact CG1-CE2 3.85Å; V65-F93 HydrophobicContact CG1-CG 4.14Å; V65-F93 HydrophobicContact CG1-CZ 4.16Å; V65-F93 HydrophobicContact CG2-CD1 4.23Å; V65-F93 HydrophobicContact CG2-CE1 3.88Å; V65-F93 HydrophobicContact CG2-CZ 4.09Å; V65-F93 VanDerWaalsContact O-CB 3.3Å; V65-F93 WeakPolarHBondContact O-CB 3.21Å; M67-F93 HydrophobicContact CG-CD2 4.12Å; M67-F93 HydrophobicContact SD-CD2 4.08Å; M67-F93 HydrophobicContact SD-CE2 4.25Å; W75-F93 HydrophobicContact CB-CE2 4.44Å; A81-F93 HydrophobicContact CB-CE2 4Å; A81-F93 HydrophobicContact CB-CZ 4.04Å; M84-F93 HydrophobicContact CB-CE1 3.9Å; M84-F93 HydrophobicContact CB-CZ 4.11Å; M84-F93 HydrophobicContact CG-CE1 3.62Å; M84-F93 HydrophobicContact CG-CZ 4.23Å; K85-F93 HydrophobicContact CG-CD1 3.79Å; K85-F93 HydrophobicContact CG-CE1 3.61Å; K85-F93 HydrophobicContact CG-CE2 4.48Å; K85-F93 HydrophobicContact CG-CG 4.31Å; K85-F93 HydrophobicContact CG-CZ 3.99Å; I88-F93 HydrophobicContact CD1-CD1 3.81Å; I88-F93 HydrophobicContact CD1-CE1 4.13Å
94A98.4Very high98.2Very high5 Ų566 Ų664%0.04135%0.348CS..BIsolated β-bridgetrans-76.9144.7174.100000109.7T64 V65 V66 D98T64-A94 HydrophobicContact CG2-CB 3.74Å; V65-A94 PolarHBondContact O-N 3.05Å; V66-A94 WeakPolarHBondContact CA-O 3.31Å; V66-A94 HydrophobicContact CG2-CB 3.94Å; A94-D98 HydrophobicContact CB-CB 4.29Å
95E98.1Very high98.3Very high103 Ų10369.1 Ų69.148%0.48136%0.362SS..PPolyproline II helixtrans-89165.6168.1-59.9-57.5152.400110E97 D98E95-E97 PolarHBondContact O-N 2.82Å; E95-D98 PolarHBondContact N-OD2 3.17Å; E95-D98 WeakPolarHBondContact O-CB 3.36Å; E95-D98 PolarHBondContact O-N 2.88Å
96E97.6Very high98.4Very high110 Ų11066.5 Ų66.551%0.51435%0.35SS..Hα-helixtrans-59.6-38.1178.8-66.6-175.8170.800111V66 T68 D98 V99 V100V66-E96 HydrophobicContact CG1-CG 3.9Å; T68-E96 HydrophobicContact CG2-CG 4.28Å; T68-E96 WeakPolarHBondContact CG2-OE1 3.44Å; E96-D98 VanDerWaalsContact C-N 3.34Å; E96-D98 PolarHBondContact O-N 3.48Å; E96-V99 PolarHBondContact O-N 3.22Å; E96-V100 WeakPolarHBondContact O-CG2 3.37Å; E96-V100 PolarHBondContact O-N 3.29Å
97E98.4Very high98.5Very high116 Ų11665.8 Ų65.854%0.54234%0.339SS..Hα-helixtrans-62.7-36.6178.6-65.477.9-171.200112.7E95 V99 V100 N101E95-E97 PolarHBondContact O-N 2.82Å; E97-V99 PolarHBondContact O-N 2.92Å; E97-V100 PolarHBondContact O-N 3.03Å; E97-N101 VanDerWaalsContact O-CB 3.25Å; E97-N101 WeakPolarHBondContact O-CB 3.25Å; E97-N101 PolarHBondContact O-N 3.34Å; E97-N101 PolarHBondContact O-ND2 2.79Å
98D98.5Very high98.5Very high48 Ų4861.7 Ų61.726%0.25733%0.33SS..Hα-helixtrans-59.1-41.1177.1-67.5-49.4000110.4R92 A94 E95 E96 S102 V121R92-D98 IonicContact CZ-OD2 3.16Å; R92-D98 IonicContact NH1-OD2 2.74Å; R92-D98 PolarHBondContact NH1-OD2 3.29Å; R92-D98 IonicContact NH2-OD1 3.44Å; R92-D98 PolarHBondContact NH2-OD1 2.98Å; R92-D98 IonicContact NH2-OD2 3.24Å; R92-D98 PolarHBondContact NH2-OD2 3.19Å; R92-D98 VanDerWaalsContact NH2-OD2 3.16Å; A94-D98 HydrophobicContact CB-CB 4.29Å; E95-D98 PolarHBondContact N-OD2 3.17Å; E95-D98 WeakPolarHBondContact O-CB 3.36Å; E95-D98 PolarHBondContact O-N 2.88Å; E96-D98 VanDerWaalsContact C-N 3.34Å; E96-D98 PolarHBondContact O-N 3.48Å; D98-S102 PolarHBondContact O-N 3.42Å; D98-S102 PolarHBondContact O-OG 3.41Å; D98-V121 HydrophobicContact CB-CG1 3.99Å
99V98.6Very high98.5Very high16 Ų1668.4 Ų68.410%0.09736%0.361CS..Hα-helixtrans-76.2-45.8-180-170.90000111.2V61 P63 V66 E96 E97 N101 S102 I103 V121V61-V99 HydrophobicContact CG2-CG1 4.13Å; P63-V99 HydrophobicContact CB-CG2 3.75Å; P63-V99 HydrophobicContact CG-CG2 4.36Å; V66-V99 HydrophobicContact CG2-CG2 3.88Å; E96-V99 PolarHBondContact O-N 3.22Å; E97-V99 PolarHBondContact O-N 2.92Å; V99-N101 VanDerWaalsContact C-N 3.35Å; V99-N101 PolarHBondContact O-N 2.86Å; V99-S102 WeakPolarHBondContact O-CB 3.3Å; V99-S102 PolarHBondContact O-N 3.35Å; V99-I103 HydrophobicContact CG1-CD1 3.99Å; V99-I103 HydrophobicContact CG1-CG1 4.5Å; V99-I103 WeakPolarHBondContact O-CG1 3.47Å; V99-I103 PolarHBondContact O-N 2.91Å; V99-V121 HydrophobicContact CG2-CG1 4.45Å
100V98.7Very high98.5Very high73 Ų7373 Ų7344%0.44237%0.372SS..Hα-helixtrans-59.8-45.2179.3169.60000111E96 E97 S102 I103 L104E96-V100 WeakPolarHBondContact O-CG2 3.37Å; E96-V100 PolarHBondContact O-N 3.29Å; E97-V100 PolarHBondContact O-N 3.03Å; V100-S102 VanDerWaalsContact C-N 3.28Å; V100-S102 PolarHBondContact O-N 3.2Å; V100-I103 PolarHBondContact O-N 3.41Å; V100-L104 HydrophobicContact CG1-CD1 3.94Å; V100-L104 HydrophobicContact CG1-CG 4.23Å; V100-L104 WeakPolarHBondContact O-CG 3.44Å; V100-L104 PolarHBondContact O-N 3.12Å
101N98.8Very high98.5Very high100 Ų10067.5 Ų67.554%0.53534%0.344SS..Hα-helixtrans-60-40.5178.1-73-29.5000111.9E97 V99 L104 F105E97-N101 VanDerWaalsContact O-CB 3.25Å; E97-N101 WeakPolarHBondContact O-CB 3.25Å; E97-N101 PolarHBondContact O-N 3.34Å; E97-N101 PolarHBondContact O-ND2 2.79Å; V99-N101 VanDerWaalsContact C-N 3.35Å; V99-N101 PolarHBondContact O-N 2.86Å; N101-L104 PolarHBondContact O-N 2.63Å; N101-F105 WeakPolarHBondContact O-CB 3.35Å; N101-F105 PolarHBondContact O-N 3.43Å
102S98.8Very high98.5Very high24 Ų2468.6 Ų68.617%0.16834%0.344CS..Hα-helixtrans-65.9-40.8177-58.20000112.1D98 V99 V100 F105 L106 V121D98-S102 PolarHBondContact O-N 3.42Å; D98-S102 PolarHBondContact O-OG 3.41Å; V99-S102 WeakPolarHBondContact O-CB 3.3Å; V99-S102 PolarHBondContact O-N 3.35Å; V100-S102 VanDerWaalsContact C-N 3.28Å; V100-S102 PolarHBondContact O-N 3.2Å; S102-F105 PolarHBondContact O-N 2.96Å; S102-L106 WeakPolarHBondContact O-CG 3.44Å; S102-L106 PolarHBondContact O-N 3.44Å; S102-L106 VanDerWaalsContact O-N 3.09Å; S102-V121 WeakPolarHBondContact OG-CG2 3.27Å
103I98.9Very high98.5Very high39 Ų3972.1 Ų72.120%0.237%0.367CS..Hα-helixtrans-62.9-49.2174.8-67.3167000110.4V16 V18 V61 V99 V100 F105 L106 L107V16-I103 HydrophobicContact CB-CG2 4.29Å; V16-I103 HydrophobicContact CG1-CB 4.44Å; V16-I103 HydrophobicContact CG1-CG1 3.97Å; V16-I103 HydrophobicContact CG1-CG2 4.27Å; V18-I103 HydrophobicContact CG2-CD1 4.02Å; V61-I103 HydrophobicContact CG1-CG1 4.1Å; V61-I103 HydrophobicContact CG2-CD1 4.27Å; V61-I103 HydrophobicContact CG2-CG1 3.86Å; V99-I103 HydrophobicContact CG1-CD1 3.99Å; V99-I103 HydrophobicContact CG1-CG1 4.5Å; V99-I103 WeakPolarHBondContact O-CG1 3.47Å; V99-I103 PolarHBondContact O-N 2.91Å; V100-I103 PolarHBondContact O-N 3.41Å; I103-F105 VanDerWaalsContact C-N 3.31Å; I103-F105 PolarHBondContact O-N 3.04Å; I103-L106 PolarHBondContact O-N 3.14Å; I103-L107 HydrophobicContact CG2-CD1 3.74Å; I103-L107 HydrophobicContact CG2-CG 4.26Å; I103-L107 WeakPolarHBondContact O-CB 3.47Å; I103-L107 WeakPolarHBondContact O-CG 3.41Å; I103-L107 PolarHBondContact O-N 3.21Å
104L98.8Very high98.5Very high102 Ų10274 Ų7453%0.53438%0.377SS..Hα-helixtrans-59.9-41.9179.6-70176.5000111.7V100 N101 L107 S108V100-L104 HydrophobicContact CG1-CD1 3.94Å; V100-L104 HydrophobicContact CG1-CG 4.23Å; V100-L104 WeakPolarHBondContact O-CG 3.44Å; V100-L104 PolarHBondContact O-N 3.12Å; N101-L104 PolarHBondContact O-N 2.63Å; L104-L107 PolarHBondContact O-N 2.93Å; L104-S108 WeakPolarHBondContact O-CB 3.26Å; L104-S108 PolarHBondContact O-N 3Å
105F98.9Very high98.5Very high76 Ų7677.1 Ų77.133%0.33339%0.393SS..Hα-helixtrans-58.5-49.6174.3170-108.1000112N101 S102 I103 L107 S108 K110 S111 I114N101-F105 WeakPolarHBondContact O-CB 3.35Å; N101-F105 PolarHBondContact O-N 3.43Å; S102-F105 PolarHBondContact O-N 2.96Å; I103-F105 VanDerWaalsContact C-N 3.31Å; I103-F105 PolarHBondContact O-N 3.04Å; F105-L107 VanDerWaalsContact C-N 3.31Å; F105-L107 PolarHBondContact O-N 3.04Å; F105-S108 PolarHBondContact O-N 2.9Å; F105-S108 VanDerWaalsContact O-N 3.15Å; F105-S108 PolarHBondContact O-OG 3.43Å; F105-K110 HydrophobicContact CD2-CB 4.03Å; F105-K110 HydrophobicContact CE2-CB 3.81Å; F105-S111 PolarHBondContact O-OG 3.5Å; F105-I114 HydrophobicContact CE1-CD1 3.73Å; F105-I114 HydrophobicContact CZ-CD1 3.85Å
106L98.9Very high98.6Very high0 Ų072.9 Ų72.90%038%0.377CS..Hα-helixtrans-67.6-28.7-179.6-71.2176.2000113.3S14 V16 R57 N59 V61 S102 I103 S111 I114 V117 L119S14-L106 PolarHBondContact OG-O 3.3Å; V16-L106 HydrophobicContact CG1-CD1 4.37Å; V16-L106 HydrophobicContact CG2-CB 3.6Å; V16-L106 HydrophobicContact CG2-CD1 4.46Å; R57-L106 PolarHBondContact NH1-O 2.93Å; R57-L106 PolarHBondContact NH2-O 2.95Å; N59-L106 HydrophobicContact CB-CD1 3.96Å; N59-L106 HydrophobicContact CB-CD2 4.16Å; N59-L106 HydrophobicContact CB-CG 4.48Å; V61-L106 HydrophobicContact CG1-CD1 3.59Å; S102-L106 WeakPolarHBondContact O-CG 3.44Å; S102-L106 PolarHBondContact O-N 3.44Å; S102-L106 VanDerWaalsContact O-N 3.09Å; I103-L106 PolarHBondContact O-N 3.14Å; L106-S111 VanDerWaalsContact CA-OG 3.31Å; L106-S111 WeakPolarHBondContact CA-OG 3.28Å; L106-S111 PolarHBondContact O-OG 3.49Å; L106-S111 VanDerWaalsContact O-OG 3.05Å; L106-I114 HydrophobicContact CD2-CG2 3.98Å; L106-V117 HydrophobicContact CD2-CG1 4.34Å; L106-L119 HydrophobicContact CD1-CB 4.27Å; L106-L119 HydrophobicContact CD1-CD2 3.92Å; L106-L119 HydrophobicContact CD2-CD2 4.36Å; L106-L119 HydrophobicContact CG-CD2 4.14Å
107L98.8Very high98.6Very high77 Ų7770.1 Ų70.140%0.40337%0.368SS..Hα-helixtrans-75.5-27.8172.8-70.7174.9000112.7S14 V16 I103 L104 F105S14-L107 WeakPolarHBondContact O-CD2 3.43Å; V16-L107 HydrophobicContact CB-CD2 4.43Å; V16-L107 HydrophobicContact CG2-CD2 3.74Å; V16-L107 HydrophobicContact CG2-CG 3.8Å; I103-L107 HydrophobicContact CG2-CD1 3.74Å; I103-L107 HydrophobicContact CG2-CG 4.26Å; I103-L107 WeakPolarHBondContact O-CB 3.47Å; I103-L107 WeakPolarHBondContact O-CG 3.41Å; I103-L107 PolarHBondContact O-N 3.21Å; L104-L107 PolarHBondContact O-N 2.93Å; F105-L107 VanDerWaalsContact C-N 3.31Å; F105-L107 PolarHBondContact O-N 3.04Å
108S98.6Very high98.6Very high37 Ų3765.6 Ų65.626%0.25935%0.35SS..SBendtrans-78.6163.5-17879.90000114.2R57 L104 F105 K110 S111R57-S108 PolarHBondContact NH2-O 3.05Å; L104-S108 WeakPolarHBondContact O-CB 3.26Å; L104-S108 PolarHBondContact O-N 3Å; F105-S108 PolarHBondContact O-N 2.9Å; F105-S108 VanDerWaalsContact O-N 3.15Å; F105-S108 PolarHBondContact O-OG 3.43Å; S108-K110 PolarHBondContact O-N 3.36Å; S108-K110 WeakPolarHBondContact OG-CB 3.39Å; S108-K110 PolarHBondContact OG-N 3.32Å; S108-S111 PolarHBondContact O-N 3.32Å; S108-S111 PolarHBondContact O-OG 3.14Å
109E97.6Very high98.7Very high146 Ų14665.6 Ų65.668%0.68235%0.35SS*.G310 helixtrans-65.3-13.3172.4-64.2-52.2128.500114S111 S112E109-S111 PolarHBondContact O-N 3.49Å; E109-S111 VanDerWaalsContact O-N 3.11Å; E109-S112 WeakPolarHBondContact O-CB 3.35Å; E109-S112 PolarHBondContact O-N 3.42Å; E109-S112 VanDerWaalsContact O-N 3.15Å
110K98.6Very high98.7Very high178 Ų17867.9 Ų67.977%0.77437%0.365SS*.G310 helixtrans-65.4-13.6175.6-61.2-179.1178.8-70.80112.8F105 S108F105-K110 HydrophobicContact CD2-CB 4.03Å; F105-K110 HydrophobicContact CE2-CB 3.81Å; S108-K110 PolarHBondContact O-N 3.36Å; S108-K110 WeakPolarHBondContact OG-CB 3.39Å; S108-K110 PolarHBondContact OG-N 3.32Å
111S98.6Very high98.7Very high2 Ų265.3 Ų65.31%0.01435%0.349CS..G310 helixtrans-11527.8177.563.60000112.4R57 F105 L106 S108 E109 M113 I114R57-S111 PolarHBondContact NH1-O 3.21Å; R57-S111 PolarHBondContact NH1-OG 3.3Å; R57-S111 PolarHBondContact NH2-OG 2.88Å; F105-S111 PolarHBondContact O-OG 3.5Å; L106-S111 VanDerWaalsContact CA-OG 3.31Å; L106-S111 WeakPolarHBondContact CA-OG 3.28Å; L106-S111 PolarHBondContact O-OG 3.49Å; L106-S111 VanDerWaalsContact O-OG 3.05Å; S108-S111 PolarHBondContact O-N 3.32Å; S108-S111 PolarHBondContact O-OG 3.14Å; E109-S111 PolarHBondContact O-N 3.49Å; E109-S111 VanDerWaalsContact O-N 3.11Å; S111-M113 PolarHBondContact O-N 3.06Å; S111-I114 PolarHBondContact O-N 2.99Å
112S98.1Very high98.7Very high70 Ų7061 Ų6149%0.4933%0.327SS..THydrogen-bonded Turntrans-55.7-25.8-172.958.70000115.2R57 E109R57-S112 WeakPolarHBondContact CD-O 3.39Å; E109-S112 WeakPolarHBondContact O-CB 3.35Å; E109-S112 PolarHBondContact O-N 3.42Å; E109-S112 VanDerWaalsContact O-N 3.15Å
113M98.6Very high98.6Very high175 Ų17561 Ų6186%0.86233%0.329SS*.THydrogen-bonded Turntrans-104.16.6175.7-72.5-60-63.400114.5S111S111-M113 PolarHBondContact O-N 3.06Å
114I98.8Very high98.6Very high57 Ų5760.2 Ų60.229%0.29233%0.331SS..  trans-96.7111.8174.9-54.9-179.6000108.1R57 N59 F105 L106 S111 V117R57-I114 PolarHBondContact NH1-O 3.02Å; N59-I114 PolarHBondContact ND2-O 2.85Å; N59-I114 PolarHBondContact OD1-O 3.04Å; F105-I114 HydrophobicContact CE1-CD1 3.73Å; F105-I114 HydrophobicContact CZ-CD1 3.85Å; L106-I114 HydrophobicContact CD2-CG2 3.98Å; S111-I114 PolarHBondContact O-N 2.99Å; I114-V117 HydrophobicContact CG2-CB 3.93Å; I114-V117 HydrophobicContact CG2-CG1 3.44Å; I114-V117 VanDerWaalsContact CG2-CG1 3.44Å
115N98.8Very high98.6Very high70 Ų7055.4 Ų55.437%0.37431%0.306SS..  trans-145.1128.8-179.5-168.328.7000110.8A48 R57 V58 N59A48-N115 VanDerWaalsContact CB-OD1 3.28Å; A48-N115 WeakPolarHBondContact CB-OD1 3.41Å; A48-N115 PolarHBondContact O-ND2 2.86Å; R57-N115 VanDerWaalsContact CA-OD1 3.3Å; R57-N115 WeakPolarHBondContact CA-OD1 3.27Å; R57-N115 HydrophobicContact CG-CB 4.45Å; V58-N115 PolarHBondContact N-OD1 2.93Å; V58-N115 PolarHBondContact O-OD1 3.31Å; N59-N115 WeakPolarHBondContact OD1-CA 3.35Å; N59-N115 PolarHBondContact OD1-N 2.82Å
116G98.8Very high98.6Very high15 Ų1553.1 Ų53.116%0.15530%0.297CS..SBendtrans81.412.6-177.900000115.2V58 N59V58-G116 VanDerWaalsContact O-CA 3.31Å; V58-G116 WeakPolarHBondContact O-CA 3.13Å; V58-G116 PolarHBondContact O-N 3.1Å; N59-G116 PolarHBondContact OD1-N 3.04Å
117V98.8Very high98.5Very high52 Ų5257.4 Ų57.432%0.31533%0.332SS..  trans-79.8146.9-179.182.20000111.9N59 S60 L106 I114 L119N59-V117 HydrophobicContact CB-CG1 4.07Å; N59-V117 WeakPolarHBondContact OD1-CG1 3.5Å; N59-V117 PolarHBondContact OD1-N 2.99Å; S60-V117 PolarHBondContact N-O 2.87Å; S60-V117 PolarHBondContact OG-O 2.74Å; S60-V117 VanDerWaalsContact OG-O 3.04Å; L106-V117 HydrophobicContact CD2-CG1 4.34Å; I114-V117 HydrophobicContact CG2-CB 3.93Å; I114-V117 HydrophobicContact CG2-CG1 3.44Å; I114-V117 VanDerWaalsContact CG2-CG1 3.44Å; V117-L119 HydrophobicContact CG1-CB 4.14Å
118A98.8Very high98.2Very high20 Ų2059.6 Ų59.617%0.16535%0.353CS..EExtended strand (participates in β ladder)trans-101.996.8158.700000107.5S60 N62 P120S60-A118 VanDerWaalsContact OG-CA 3.29Å; S60-A118 WeakPolarHBondContact OG-CA 3.39Å; N62-A118 WeakPolarHBondContact OD1-CA 3.46Å; N62-A118 WeakPolarHBondContact OD1-CB 3.29Å; A118-P120 VanDerWaalsContact O-CD 3.24Å; A118-P120 WeakPolarHBondContact O-CD 3.46Å
119L98.8Very high98.2Very high49 Ų4960.8 Ų60.826%0.25736%0.358SS..EExtended strand (participates in β ladder)trans-82.9111.4-173.8-179.665000109.9S60 N62 L106 V117 V121S60-L119 WeakPolarHBondContact O-CB 3.4Å; S60-L119 PolarHBondContact O-N 3.16Å; N62-L119 PolarHBondContact N-O 3.43Å; L106-L119 HydrophobicContact CD1-CB 4.27Å; L106-L119 HydrophobicContact CD1-CD2 3.92Å; L106-L119 HydrophobicContact CD2-CD2 4.36Å; L106-L119 HydrophobicContact CG-CD2 4.14Å; V117-L119 HydrophobicContact CG1-CB 4.14Å; L119-V121 PolarHBondContact O-N 2.95Å
120P98.8Very high98.3Very high63 Ų6356.3 Ų56.341%0.40934%0.341SS..EExtended strand (participates in β ladder)trans-67133.1177.7-18.934.5000111.3A118 L126A118-P120 VanDerWaalsContact O-CD 3.24Å; A118-P120 WeakPolarHBondContact O-CD 3.46Å; P120-L126 HydrophobicContact CB-CD1 4.22Å; P120-L126 HydrophobicContact CG-CD1 4.12Å
121V98.7Very high98.2Very high19 Ų1949.5 Ų49.512%0.11532%0.317CS..EExtended strand (participates in β ladder)trans-126.456.7171.3-169.20000107.6V61 N62 P63 T64 D98 V99 S102 L119V61-V121 HydrophobicContact CB-CG2 4.4Å; N62-V121 PolarHBondContact O-N 3.21Å; P63-V121 CarbonylContact C-O 3.58Å; P63-V121 VanDerWaalsContact CA-O 3.23Å; P63-V121 WeakPolarHBondContact CA-O 3.46Å; P63-V121 HydrophobicContact CB-CB 4.3Å; T64-V121 PolarHBondContact N-O 3.45Å; D98-V121 HydrophobicContact CB-CG1 3.99Å; V99-V121 HydrophobicContact CG2-CG1 4.45Å; S102-V121 WeakPolarHBondContact OG-CG2 3.27Å; L119-V121 PolarHBondContact O-N 2.95Å
122D98.6Very high98.2Very high11 Ų1152.3 Ų52.36%0.05933%0.334CS..SBendtrans-126.610.3-158.771.8-12.7000114.3Q21 I88 G124 Y125 L126Q21-D122 HydrophobicContact CB-CB 4.31Å; I88-D122 WeakPolarHBondContact CG2-O 3.48Å; D122-G124 PolarHBondContact O-N 2.92Å; D122-G124 VanDerWaalsContact O-N 3.12Å; D122-G124 PolarHBondContact OD1-N 3.19Å; D122-Y125 WeakPolarHBondContact O-CB 3.5Å; D122-Y125 PolarHBondContact O-N 3.31Å; D122-Y125 VanDerWaalsContact O-N 3.14Å; D122-Y125 PolarHBondContact OD2-N 3.3Å; D122-L126 WeakPolarHBondContact OD2-CB 3.25Å; D122-L126 WeakPolarHBondContact OD2-CG 3.38Å; D122-L126 PolarHBondContact OD2-N 2.8Å
123G98.5Very high98.2Very high22 Ų2251.2 Ų51.223%0.22733%0.325CS..THydrogen-bonded Turntrans59.221.6-177.500000114.4I88 P89 L90I88-G123 WeakPolarHBondContact CG2-O 3.32Å; P89-G123 VanDerWaalsContact CD-O 3.24Å; P89-G123 WeakPolarHBondContact CD-O 3.46Å; L90-G123 PolarHBondContact N-O 3.01Å; L90-G123 VanDerWaalsContact N-O 3.1Å
124G98.4Very high98.2Very high23 Ų2342.9 Ų42.924%0.23729%0.289CS..THydrogen-bonded Turntrans92.310-179.700000114.7P89 D122 L126 A127P89-G124 WeakPolarHBondContact CD-O 3.41Å; D122-G124 PolarHBondContact O-N 2.92Å; D122-G124 VanDerWaalsContact O-N 3.12Å; D122-G124 PolarHBondContact OD1-N 3.19Å; G124-L126 PolarHBondContact O-N 3.1Å; G124-A127 VanDerWaalsContact O-CB 3.28Å; G124-A127 WeakPolarHBondContact O-CB 3.36Å; G124-A127 PolarHBondContact O-N 3.02Å
125Y98.4Very high98.2Very high2 Ų241.9 Ų41.91%0.00829%0.289CS..G310 helixtrans-54.4-36.8179.7-177.5-90.8000113.3Q21 R25 M84 R87 I88 D122 A127Q21-Y125 HydrophobicContact CB-CD1 4.49Å; Q21-Y125 VanDerWaalsContact NE2-CZ 3.3Å; R25-Y125 HydrophobicContact CB-CE1 3.86Å; R25-Y125 HydrophobicContact CG-CD1 4.41Å; R25-Y125 HydrophobicContact CG-CE1 3.92Å; M84-Y125 HydrophobicContact CE-CE2 4.33Å; M84-Y125 HydrophobicContact SD-CD2 3.87Å; M84-Y125 HydrophobicContact SD-CE2 3.26Å; M84-Y125 WeakPolarHBondContact SD-CE2 3.24Å; R87-Y125 HydrophobicContact CB-CD2 3.99Å; R87-Y125 HydrophobicContact CB-CE2 3.75Å; R87-Y125 PolarHBondContact NH1-OH 3.1Å; R87-Y125 PolarHBondContact NH2-OH 3.2Å; I88-Y125 HydrophobicContact CG1-CD2 3.98Å; D122-Y125 WeakPolarHBondContact O-CB 3.5Å; D122-Y125 PolarHBondContact O-N 3.31Å; D122-Y125 VanDerWaalsContact O-N 3.14Å; D122-Y125 PolarHBondContact OD2-N 3.3Å; Y125-A127 VanDerWaalsContact C-N 3.26Å; Y125-A127 PolarHBondContact O-N 3.24Å
126L98Very high98.1Very high28 Ų2839.8 Ų39.815%0.14728%0.282CS..G310 helixtrans-74.4-14.1177.7-69.6178.9000114.1Q24 R25 P120 D122 G124Q24-L126 HydrophobicContact CB-CD1 4.42Å; Q24-L126 HydrophobicContact CB-CD2 4.01Å; R25-L126 HydrophobicContact CB-CD2 4.23Å; R25-L126 HydrophobicContact CG-CD2 3.28Å; R25-L126 PolarHBondContact NH2-O 3.31Å; P120-L126 HydrophobicContact CB-CD1 4.22Å; P120-L126 HydrophobicContact CG-CD1 4.12Å; D122-L126 WeakPolarHBondContact OD2-CB 3.25Å; D122-L126 WeakPolarHBondContact OD2-CG 3.38Å; D122-L126 PolarHBondContact OD2-N 2.8Å; G124-L126 PolarHBondContact O-N 3.1Å
127A97.9Very high98.1Very high89 Ų8941.8 Ų41.874%0.73629%0.293SS*.G310 helixtrans-81.3-21.1-175.600000113.8G124 Y125G124-A127 VanDerWaalsContact O-CB 3.28Å; G124-A127 WeakPolarHBondContact O-CB 3.36Å; G124-A127 PolarHBondContact O-N 3.02Å; Y125-A127 VanDerWaalsContact C-N 3.26Å; Y125-A127 PolarHBondContact O-N 3.24Å
128C93.1Very high98Very high124 Ų12440.9 Ų40.984%0.83829%0.291SS*.  trans-1400-176.555.50000114.6

Retrieved 128 of 128 residues in 354.6 ms (Link to these results)

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