A0A087X7T5_POEFO Loading...

14 kDa phosphohistidine phosphatase

Exhibits phosphohistidine phosphatase activity.

AlphaFold DB , UniProt , Accession A0A087X7T5, 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
1M41.9Very low79Confident241 Ų24185.3 Ų85.3100%1.18748%0.482SS*.  01130-65.7171.8-164.900105.3S3M1-S3 PolarHBondContact O-N 3.19Å; M1-S3 VanDerWaalsContact O-N 3.09Å
2C48.1Very low80.3Confident140 Ų14083.6 Ų83.695%0.94649%0.487SS*.  trans-65.4110.3174.6-124.50000106.5Q4C2-Q4 PolarHBondContact O-N 3.1Å
3S61.3Low81.4Confident114 Ų11487.6 Ų87.680%0.79751%0.505SS*.PPolyproline II helixtrans-71118173.9-155.40000106.4M1 T5M1-S3 PolarHBondContact O-N 3.19Å; M1-S3 VanDerWaalsContact O-N 3.09Å; S3-T5 PolarHBondContact O-N 3.06Å
4Q72.4Confident82.5Confident134 Ų13482.4 Ų82.463%0.62648%0.475SS*.PPolyproline II helixtrans-61.7132.2174.4-169.3172.236.900108.5C2 A8C2-Q4 PolarHBondContact O-N 3.1Å; Q4-A8 HydrophobicContact CG-CB 3.74Å
5T87.7Confident83.5Confident44 Ų4481.8 Ų81.827%0.2748%0.475SS..PPolyproline II helixtrans-66.4159.8175.856.80000109.8S3 A7 A8 A9 E36 D39S3-T5 PolarHBondContact O-N 3.06Å; T5-A7 VanDerWaalsContact C-N 3.31Å; T5-A7 PolarHBondContact O-N 3.17Å; T5-A8 PolarHBondContact O-N 3.11Å; T5-A8 WeakPolarHBondContact OG1-CB 3.38Å; T5-A8 PolarHBondContact OG1-N 3.19Å; T5-A9 PolarHBondContact O-N 3.4Å; T5-E36 WeakPolarHBondContact CB-OE1 3.35Å; T5-D39 VanDerWaalsContact CB-OD2 3.3Å; T5-D39 WeakPolarHBondContact CB-OD2 3.39Å; T5-D39 HydrophobicContact CG2-CB 3.93Å; T5-D39 PolarHBondContact OG1-OD2 2.69Å
6K91.6Very high84.4Confident143 Ų14382.6 Ų82.662%0.62247%0.467SS*.Hα-helixtrans-65.8-40.5-179.3-65.9175.4-179.9172.20110.4A9 V10 E36 L71K6-A9 WeakPolarHBondContact O-CB 3.5Å; K6-A9 PolarHBondContact O-N 2.87Å; K6-V10 WeakPolarHBondContact O-CG2 3.35Å; K6-V10 PolarHBondContact O-N 2.84Å; K6-E36 WeakPolarHBondContact CA-OE1 3.34Å; K6-E36 WeakPolarHBondContact CB-OE1 3.39Å; K6-E36 PolarHBondContact N-OE1 2.86Å; K6-L71 HydrophobicContact CB-CD1 4.03Å
7A92.9Very high85.2Confident0 Ų077.9 Ų77.90%044%0.441CS..Hα-helixtrans-59.4-49.3175.300000110.8T5 A9 V10 M11 S34 E36 L72T5-A7 VanDerWaalsContact C-N 3.31Å; T5-A7 PolarHBondContact O-N 3.17Å; A7-A9 VanDerWaalsContact C-N 3.27Å; A7-A9 PolarHBondContact O-N 2.84Å; A7-V10 PolarHBondContact O-N 2.93Å; A7-V10 VanDerWaalsContact O-N 3.12Å; A7-M11 WeakPolarHBondContact O-CB 3.39Å; A7-M11 VanDerWaalsContact O-CG 3.29Å; A7-M11 WeakPolarHBondContact O-CG 3.36Å; A7-M11 PolarHBondContact O-N 3.2Å; A7-S34 WeakPolarHBondContact CB-OG 3.41Å; A7-E36 HydrophobicContact CB-CG 4.22Å; A7-E36 VanDerWaalsContact CB-OE1 3.32Å; A7-E36 WeakPolarHBondContact CB-OE1 3.41Å; A7-E36 PolarHBondContact N-OE1 3.26Å; A7-L72 HydrophobicContact CB-CD2 3.91Å
8A90.6Very high86Confident19 Ų1977.1 Ų77.116%0.15744%0.435CS..Hα-helixtrans-60.3-36.9175.800000112.5Q4 T5 A12Q4-A8 HydrophobicContact CG-CB 3.74Å; T5-A8 PolarHBondContact O-N 3.11Å; T5-A8 WeakPolarHBondContact OG1-CB 3.38Å; T5-A8 PolarHBondContact OG1-N 3.19Å; A8-A12 PolarHBondContact O-N 3.12Å; A8-A12 VanDerWaalsContact O-N 3.08Å
9A92.6Very high86.6Confident36 Ų3673.5 Ų73.530%0.29842%0.415SS..Hα-helixtrans-68-39.317500000112.5T5 K6 A7 N13T5-A9 PolarHBondContact O-N 3.4Å; K6-A9 WeakPolarHBondContact O-CB 3.5Å; K6-A9 PolarHBondContact O-N 2.87Å; A7-A9 VanDerWaalsContact C-N 3.27Å; A7-A9 PolarHBondContact O-N 2.84Å; A9-N13 PolarHBondContact O-ND2 2.83Å
10V94.4Very high87.2Confident62 Ų6272.3 Ų72.338%0.37641%0.407SS..Hα-helixtrans-66-47.7174175.90000110.3K6 A7 A12 N13 L71 L72K6-V10 WeakPolarHBondContact O-CG2 3.35Å; K6-V10 PolarHBondContact O-N 2.84Å; A7-V10 PolarHBondContact O-N 2.93Å; A7-V10 VanDerWaalsContact O-N 3.12Å; V10-A12 PolarHBondContact O-N 3.36Å; V10-N13 WeakPolarHBondContact O-CB 3.43Å; V10-N13 PolarHBondContact O-N 2.98Å; V10-L71 HydrophobicContact CG2-CD1 4.29Å; V10-L72 HydrophobicContact CB-CD1 4.48Å; V10-L72 HydrophobicContact CG1-CD1 3.73Å
11M95.6Very high87.7Confident5 Ų573.2 Ų73.23%0.02542%0.416CS..Hα-helixtrans-56.9-34.6178.4-76.4-176.4-173.900113.5A7 N13 I14 V32 S41 I43 L72A7-M11 WeakPolarHBondContact O-CB 3.39Å; A7-M11 VanDerWaalsContact O-CG 3.29Å; A7-M11 WeakPolarHBondContact O-CG 3.36Å; A7-M11 PolarHBondContact O-N 3.2Å; M11-N13 PolarHBondContact O-N 2.79Å; M11-I14 PolarHBondContact O-N 3.35Å; M11-V32 HydrophobicContact CE-CG1 4.36Å; M11-S41 WeakPolarHBondContact CE-O 3.43Å; M11-I43 HydrophobicContact CB-CD1 3.8Å; M11-I43 HydrophobicContact CB-CG1 4.41Å; M11-I43 HydrophobicContact CB-CG2 4.49Å; M11-I43 HydrophobicContact CG-CD1 3.89Å; M11-I43 HydrophobicContact CG-CG1 4.18Å; M11-I43 HydrophobicContact SD-CD1 4.47Å; M11-I43 HydrophobicContact SD-CG1 4.13Å; M11-I43 HydrophobicContact SD-CG2 4.22Å; M11-L72 HydrophobicContact CE-CD2 3.51Å; M11-L72 HydrophobicContact CG-CD2 3.82Å
12A94.4Very high90.4Very high65 Ų6564.9 Ų64.954%0.53738%0.381SS..THydrogen-bonded Turntrans-62.7-23.5176.800000113.1A8 V10A8-A12 PolarHBondContact O-N 3.12Å; A8-A12 VanDerWaalsContact O-N 3.08Å; V10-A12 PolarHBondContact O-N 3.36Å
13N95.1Very high92.8Very high136 Ų13659.8 Ų59.873%0.72735%0.353SS*.THydrogen-bonded Turntrans-94.1-6.8179.5-65.8-68.3000113.3A9 V10 M11 P15A9-N13 PolarHBondContact O-ND2 2.83Å; V10-N13 WeakPolarHBondContact O-CB 3.43Å; V10-N13 PolarHBondContact O-N 2.98Å; M11-N13 PolarHBondContact O-N 2.79Å; N13-P15 WeakPolarHBondContact O-CD 3.37Å
14I96.8Very high94.5Very high15 Ų1558.3 Ų58.38%0.07734%0.339CS..SBendtrans-78.7123.6179.9-60.2175.6000109.4M11 R16 V32 I43 I45 L66 L72M11-I14 PolarHBondContact O-N 3.35Å; I14-R16 PolarHBondContact O-N 2.68Å; I14-V32 HydrophobicContact CD1-CG1 4.38Å; I14-I43 HydrophobicContact CB-CD1 4.15Å; I14-I43 HydrophobicContact CD1-CD1 4.08Å; I14-I43 HydrophobicContact CG2-CD1 4.49Å; I14-I45 HydrophobicContact CG2-CD1 4.16Å; I14-I45 HydrophobicContact CG2-CG2 3.94Å; I14-L66 HydrophobicContact CD1-CD1 4.42Å; I14-L66 HydrophobicContact CD1-CD2 3.62Å; I14-L66 HydrophobicContact CG1-CD2 4.04Å; I14-L66 HydrophobicContact CG2-CD2 4.42Å; I14-L72 HydrophobicContact CD1-CD1 3.79Å
15P97.5Very high95.8Very high73 Ų7352.4 Ų52.447%0.47431%0.311SS..  trans-59.3126.7174.8-24.134.2000111.6N13 V17 R47N13-P15 WeakPolarHBondContact O-CD 3.37Å; P15-V17 PolarHBondContact O-N 2.85Å; P15-R47 PolarHBondContact O-NH1 2.85Å; P15-R47 PolarHBondContact O-NH2 3.09Å
16R97.6Very high96.3Very high95 Ų9552.3 Ų52.336%0.35831%0.307SS..SBendtrans-61-32176.8-60.1-56.7-178-149.91.3112.7I14 I45 V46I14-R16 PolarHBondContact O-N 2.68Å; R16-I45 CarbonylContact O-C 3.5Å; R16-I45 WeakPolarHBondContact O-CA 3.23Å; R16-V46 PolarHBondContact O-N 2.87Å
17V98.5Very high96.6Very high3 Ų345.5 Ų45.52%0.01828%0.277CS..EExtended strand (participates in β ladder)trans-136.1128.3177.7177.90000108.8P15 I19 V46 K111 L112 K115 Y116P15-V17 PolarHBondContact O-N 2.85Å; V17-I19 HydrophobicContact CG1-CG1 4.19Å; V17-I19 HydrophobicContact CG1-CG2 4.03Å; V17-V46 HydrophobicContact CG1-CB 4.42Å; V17-V46 HydrophobicContact CG2-CB 4.14Å; V17-V46 HydrophobicContact CG2-CG2 4.27Å; V17-K111 HydrophobicContact CG2-CB 3.7Å; V17-K111 VanDerWaalsContact CG2-O 3.31Å; V17-K111 WeakPolarHBondContact CG2-O 3.22Å; V17-L112 HydrophobicContact CG1-CD2 3.63Å; V17-K115 HydrophobicContact CB-CB 4.38Å; V17-K115 HydrophobicContact CB-CD 3.71Å; V17-K115 HydrophobicContact CG1-CD 3.89Å; V17-K115 WeakPolarHBondContact O-CD 3.41Å; V17-K115 PolarHBondContact O-NZ 3.19Å; V17-Y116 HydrophobicContact CG1-CE2 4.29Å
18D98.6Very high96.9Very high63 Ų6345.5 Ų45.534%0.33728%0.277SS..EExtended strand (participates in β ladder)trans-137.9110.5166.5-174.434.4000109.2V46 R47 G48 Y49D18-V46 PolarHBondContact N-O 3.49Å; D18-R47 WeakPolarHBondContact O-CA 3.49Å; D18-G48 PolarHBondContact O-N 3.08Å; D18-Y49 PolarHBondContact OD2-OH 2.8Å
19I98.6Very high97.3Very high9 Ų944.6 Ų44.65%0.04627%0.27CS..EExtended strand (participates in β ladder)trans-139.8154.1-174.463.6165.2000110.3V17 F25 V46 G48 I82 I91 L112 Y116V17-I19 HydrophobicContact CG1-CG1 4.19Å; V17-I19 HydrophobicContact CG1-CG2 4.03Å; I19-F25 HydrophobicContact CB-CE2 4Å; I19-F25 HydrophobicContact CB-CZ 4.13Å; I19-F25 HydrophobicContact CD1-CZ 4.37Å; I19-F25 HydrophobicContact CG2-CE2 4.45Å; I19-V46 HydrophobicContact CG2-CG1 4.17Å; I19-G48 CarbonylContact C-O 3.53Å; I19-G48 WeakPolarHBondContact CA-O 3.43Å; I19-I82 HydrophobicContact CD1-CG2 4.45Å; I19-I82 HydrophobicContact CG2-CD1 4.03Å; I19-I91 HydrophobicContact CD1-CD1 4.42Å; I19-L112 HydrophobicContact CD1-CD2 3.68Å; I19-Y116 HydrophobicContact CD1-CE2 3.94Å; I19-Y116 HydrophobicContact CG1-CE2 4.16Å; I19-Y116 WeakPolarHBondContact CG1-OH 3.23Å
20D98.4Very high97.5Very high49 Ų4942.9 Ų42.926%0.26226%0.256SS..  trans-59.2145.8175-89-2.6000112.1S22 F25 G48 G50 H84D20-S22 PolarHBondContact O-N 3.49Å; D20-F25 HydrophobicContact CB-CD1 4.01Å; D20-F25 HydrophobicContact CB-CE1 3.69Å; D20-F25 HydrophobicContact CB-CZ 4.01Å; D20-F25 WeakPolarHBondContact O-CZ 3.15Å; D20-G48 PolarHBondContact N-O 2.99Å; D20-G50 WeakPolarHBondContact OD2-CA 3.42Å; D20-G50 PolarHBondContact OD2-N 3.22Å; D20-H84 PolarHBondContact O-ND1 2.75Å
21P97.6Very high97.7Very high92 Ų9242.9 Ų42.960%0.59725%0.249SC*.SBendtrans-72.2-13-169.829.2-36.7000114H84P21-H84 VanDerWaalsContact C-ND1 3.3Å; P21-H84 PolarHBondContact O-CE1 2.79Å; P21-H84 PolarHBondContact O-ND1 3.04Å
22S98.2Very high97.9Very high65 Ų6542.7 Ų42.746%0.45525%0.248SC..SBendtrans-164.6164.4177.967.70000111.5D20 H84D20-S22 PolarHBondContact O-N 3.49Å; S22-H84 CarbonylContact C-O 3.55Å; S22-H84 WeakPolarHBondContact CA-O 3.43Å
23G97.9Very high98Very high34 Ų3443.3 Ų43.335%0.35124%0.237SC..EExtended strand (participates in β ladder)trans107-165171.100000113.7K83 H84G23-K83 CarbonylContact O-C 3.47Å; G23-K83 WeakPolarHBondContact O-CA 3.42Å; G23-H84 PolarHBondContact N-O 2.7Å; G23-H84 PolarHBondContact O-N 3.45Å
24V98.3Very high98.1Very high82 Ų8237.4 Ų37.450%0.49721%0.206SC..EExtended strand (participates in β ladder)trans-120.4120.9175.1-1800000107.9I82 K83V24-I82 WeakPolarHBondContact CA-O 3.33Å; V24-K83 HydrophobicContact CG2-CB 4.09Å; V24-K83 HydrophobicContact CG2-CD 4.33Å; V24-K83 HydrophobicContact CG2-CG 3.89Å
25F98.4Very high98Very high11 Ų1142.2 Ų42.25%0.04822%0.223CC..EExtended strand (participates in β ladder)trans-148162.7-173.645.4-98000112.2I19 D20 G48 R81 I82 H84I19-F25 HydrophobicContact CB-CE2 4Å; I19-F25 HydrophobicContact CB-CZ 4.13Å; I19-F25 HydrophobicContact CD1-CZ 4.37Å; I19-F25 HydrophobicContact CG2-CE2 4.45Å; D20-F25 HydrophobicContact CB-CD1 4.01Å; D20-F25 HydrophobicContact CB-CE1 3.69Å; D20-F25 HydrophobicContact CB-CZ 4.01Å; D20-F25 WeakPolarHBondContact O-CZ 3.15Å; F25-G48 VanDerWaalsContact CD2-C 3.49Å; F25-G48 WeakPolarHBondContact CE2-O 3.26Å; F25-R81 CarbonylContact O-C 3.51Å; F25-R81 VanDerWaalsContact O-CA 3.26Å; F25-R81 WeakPolarHBondContact O-CA 3.41Å; F25-I82 HydrophobicContact CD2-CB 4.08Å; F25-I82 HydrophobicContact CE2-CB 3.64Å; F25-I82 HydrophobicContact CE2-CD1 4.28Å; F25-I82 HydrophobicContact CE2-CG1 4.49Å; F25-I82 HydrophobicContact CE2-CG2 3.72Å; F25-I82 HydrophobicContact CZ-CB 4.17Å; F25-I82 HydrophobicContact CZ-CG2 3.75Å; F25-I82 PolarHBondContact N-O 2.62Å; F25-I82 PolarHBondContact O-N 2.93Å; F25-H84 HydrophobicContact CE1-CB 4.02Å; F25-H84 HydrophobicContact CZ-CB 4.03Å
26K98.3Very high97.8Very high41 Ų4141.2 Ų41.218%0.17821%0.212CC..EExtended strand (participates in β ladder)trans-74.3147.1174.6-66.2180-178.378.20109.4G48 Y49 E53 I58K26-G48 WeakPolarHBondContact O-CA 3Å; K26-Y49 PolarHBondContact O-N 2.96Å; K26-E53 WeakPolarHBondContact CD-O 3.46Å; K26-E53 WeakPolarHBondContact CE-O 3.35Å; K26-E53 PolarHBondContact NZ-O 3.29Å; K26-I58 HydrophobicContact CB-CD1 4.35Å; K26-I58 WeakPolarHBondContact O-CD1 3.37Å
27Y98.6Very high97.5Very high0 Ų046.4 Ų46.40%024%0.241CC..EExtended strand (participates in β ladder)trans-137.1152.8172.897.9-84.7000110.7L29 V46 R47 H55 G79 G80 I82 V93 A103 H105 T108Y27-L29 HydrophobicContact CE2-CB 4.42Å; Y27-V46 HydrophobicContact CD2-CG1 3.84Å; Y27-V46 HydrophobicContact CE2-CG1 4.32Å; Y27-R47 CarbonylContact C-O 3.56Å; Y27-R47 WeakPolarHBondContact CA-O 3.44Å; Y27-R47 WeakPolarHBondContact CB-O 3.17Å; Y27-H55 PolarHBondContact O-CD2 3.3Å; Y27-G79 CarbonylContact O-C 3.57Å; Y27-G79 WeakPolarHBondContact O-CA 3.32Å; Y27-G80 PolarHBondContact N-O 2.98Å; Y27-G80 PolarHBondContact O-N 2.8Å; Y27-I82 HydrophobicContact CD1-CD1 4.1Å; Y27-I82 HydrophobicContact CD1-CG1 3.71Å; Y27-I82 HydrophobicContact CD2-CD1 4.21Å; Y27-I82 HydrophobicContact CE1-CG1 4.46Å; Y27-I82 HydrophobicContact CG-CD1 3.69Å; Y27-I82 HydrophobicContact CG-CG1 3.83Å; Y27-V93 HydrophobicContact CD1-CG1 4.27Å; Y27-V93 HydrophobicContact CE1-CG1 3.42Å; Y27-V93 VanDerWaalsContact CE1-CG1 3.42Å; Y27-A103 HydrophobicContact CE2-CB 4.41Å; Y27-A103 WeakPolarHBondContact OH-CB 3.2Å; Y27-H105 AromaticContact CE1-ND1 3.97Å; Y27-H105 AromaticContact CZ-ND1 3.83Å; Y27-H105 PolarHBondContact OH-ND1 3.23Å; Y27-T108 HydrophobicContact CD2-CG2 4.06Å; Y27-T108 HydrophobicContact CE2-CG2 3.35Å; Y27-T108 WeakPolarHBondContact CE2-OG1 3.45Å; Y27-T108 PolarHBondContact OH-OG1 2.89Å
28I98.6Very high97Very high0 Ų050 Ų500%028%0.279CS..EExtended strand (participates in β ladder)trans-124.1150.3170.456176.1000110.8I30 R47 H55 I58 Y59 G78 Y100I28-I30 HydrophobicContact CD1-CD1 3.56Å; I28-I30 HydrophobicContact CD1-CG1 3.67Å; I28-I30 HydrophobicContact CG1-CD1 4.02Å; I28-I30 HydrophobicContact CG1-CG1 3.86Å; I28-R47 HydrophobicContact CG1-CB 4.25Å; I28-R47 PolarHBondContact N-O 2.88Å; I28-R47 PolarHBondContact O-N 2.9Å; I28-R47 VanDerWaalsContact O-N 3.09Å; I28-H55 HydrophobicContact CG2-CB 3.68Å; I28-I58 HydrophobicContact CD1-CB 3.78Å; I28-I58 HydrophobicContact CD1-CG2 3.67Å; I28-I58 HydrophobicContact CG1-CB 4.09Å; I28-I58 HydrophobicContact CG1-CG2 3.72Å; I28-Y59 VanDerWaalsContact CD1-CA 3.44Å; I28-Y59 HydrophobicContact CD1-CD2 4.2Å; I28-Y59 HydrophobicContact CD1-CG 4.43Å; I28-Y59 VanDerWaalsContact CD1-N 3.34Å; I28-G78 WeakPolarHBondContact CA-O 3.38Å; I28-Y100 HydrophobicContact CG2-CD2 4.44Å
29L98.6Very high96.7Very high1 Ų147.8 Ų47.81%0.00527%0.267CS..EExtended strand (participates in β ladder)trans-101.8120.4167.3-175.667000107.1Y27 D44 V46 I77 G78 A103Y27-L29 HydrophobicContact CE2-CB 4.42Å; L29-D44 HydrophobicContact CD1-CB 4.26Å; L29-V46 HydrophobicContact CD1-CG2 4.01Å; L29-I77 HydrophobicContact CB-CG1 4.1Å; L29-I77 HydrophobicContact CD2-CD1 3.58Å; L29-I77 HydrophobicContact CD2-CG1 3.88Å; L29-I77 HydrophobicContact CG-CD1 3.75Å; L29-I77 HydrophobicContact CG-CG1 3.74Å; L29-I77 VanDerWaalsContact O-CG1 3.31Å; L29-I77 WeakPolarHBondContact O-CG1 3.5Å; L29-I77 PolarHBondContact O-N 3.5Å; L29-G78 PolarHBondContact N-O 2.95Å; L29-A103 HydrophobicContact CB-CB 3.92Å; L29-A103 HydrophobicContact CD2-CB 4.38Å
30I98.6Very high96.3Very high0 Ų055 Ų550%031%0.306CS..EExtended strand (participates in β ladder)trans-114.7131.2-177.1-53.4172.3000108.2I28 V32 D44 I45 R47 Y59 V62 C74 E75I28-I30 HydrophobicContact CD1-CD1 3.56Å; I28-I30 HydrophobicContact CD1-CG1 3.67Å; I28-I30 HydrophobicContact CG1-CD1 4.02Å; I28-I30 HydrophobicContact CG1-CG1 3.86Å; I30-V32 HydrophobicContact CG2-CG2 4.29Å; I30-D44 CarbonylContact O-C 3.54Å; I30-D44 WeakPolarHBondContact O-CA 3.23Å; I30-I45 HydrophobicContact CB-CD1 4.34Å; I30-I45 HydrophobicContact CB-CG1 3.83Å; I30-I45 HydrophobicContact CG2-CG1 4.48Å; I30-I45 PolarHBondContact N-O 2.94Å; I30-I45 PolarHBondContact O-N 2.82Å; I30-R47 HydrophobicContact CD1-CG 4.14Å; I30-Y59 HydrophobicContact CD1-CD2 4.29Å; I30-Y59 HydrophobicContact CG1-CD2 4.34Å; I30-Y59 HydrophobicContact CG2-CE2 4.39Å; I30-V62 HydrophobicContact CD1-CB 3.92Å; I30-V62 HydrophobicContact CD1-CG1 3.63Å; I30-C74 HydrophobicContact CG2-CB 3.91Å; I30-E75 CarbonylContact C-O 3.57Å; I30-E75 WeakPolarHBondContact CA-O 3.41Å
31R98.5Very high96.1Very high62 Ų6254.8 Ų54.823%0.23431%0.308CS..EExtended strand (participates in β ladder)trans-90.7126.4165.8-178.7158.1-70.4-156.6-1.1109Y33 E42 I43 D44 C74 E75 I77R31-Y33 HydrophobicContact CG-CD1 4.45Å; R31-E42 WeakPolarHBondContact CD-OE2 3.48Å; R31-E42 HydrophobicContact CG-CB 4.41Å; R31-E42 IonicContact CZ-OE1 3.77Å; R31-E42 VanDerWaalsContact CZ-OE1 3.31Å; R31-E42 IonicContact CZ-OE2 2.87Å; R31-E42 IonicContact NE-OE1 3.14Å; R31-E42 IonicContact NE-OE2 3.27Å; R31-E42 IonicContact NH1-OE1 3.76Å; R31-E42 PolarHBondContact NH1-OE1 2.69Å; R31-E42 IonicContact NH1-OE2 3.1Å; R31-E42 PolarHBondContact NH1-OE2 3.36Å; R31-E42 VanDerWaalsContact NH1-OE2 3.1Å; R31-E42 IonicContact NH2-OE1 3.93Å; R31-I43 WeakPolarHBondContact CA-O 3.42Å; R31-D44 WeakPolarHBondContact CA-OD1 3.36Å; R31-D44 WeakPolarHBondContact CB-OD1 3.22Å; R31-D44 IonicContact CZ-OD1 3.31Å; R31-D44 IonicContact CZ-OD2 3.57Å; R31-D44 IonicContact NE-OD1 3.95Å; R31-D44 PolarHBondContact NE-OD1 3.13Å; R31-D44 IonicContact NE-OD2 3.81Å; R31-D44 IonicContact NH2-OD1 2.76Å; R31-D44 PolarHBondContact NH2-OD1 3.03Å; R31-D44 IonicContact NH2-OD2 3.05Å; R31-D44 PolarHBondContact NH2-OD2 2.96Å; R31-C74 CarbonylContact O-C 3.54Å; R31-C74 WeakPolarHBondContact O-CA 3.45Å; R31-E75 PolarHBondContact N-O 3.48Å; R31-E75 PolarHBondContact O-N 2.8Å; R31-I77 HydrophobicContact CB-CD1 4.33Å; R31-I77 HydrophobicContact CB-CG2 3.88Å
32V98.2Very high96Very high0 Ų055.2 Ų55.20%030%0.302CS..EExtended strand (participates in β ladder)trans-110.5121.9175.4-171.10000107.3M11 I14 I30 E42 I43 I45 L66 L72 D73M11-V32 HydrophobicContact CE-CG1 4.36Å; I14-V32 HydrophobicContact CD1-CG1 4.38Å; I30-V32 HydrophobicContact CG2-CG2 4.29Å; V32-E42 CarbonylContact O-C 3.57Å; V32-E42 VanDerWaalsContact O-CA 3.27Å; V32-E42 WeakPolarHBondContact O-CA 3.39Å; V32-I43 HydrophobicContact CB-CD1 4.27Å; V32-I43 HydrophobicContact CB-CG1 3.81Å; V32-I43 HydrophobicContact CG2-CG1 4.39Å; V32-I43 PolarHBondContact N-O 3.38Å; V32-I43 PolarHBondContact O-N 2.85Å; V32-I45 HydrophobicContact CG2-CD1 3.72Å; V32-I45 HydrophobicContact CG2-CG1 4.07Å; V32-L66 HydrophobicContact CG2-CD1 3.81Å; V32-L72 HydrophobicContact CG1-CB 4.04Å; V32-L72 HydrophobicContact CG1-CD1 3.99Å; V32-L72 HydrophobicContact CG1-CD2 4.37Å; V32-L72 HydrophobicContact CG1-CG 4.37Å; V32-D73 VanDerWaalsContact CA-O 3.32Å; V32-D73 WeakPolarHBondContact CA-O 3.45Å
33Y96.9Very high96Very high78 Ų7853.2 Ų53.231%0.30629%0.286SS..EExtended strand (participates in β ladder)trans-121.8155.8-179.352-85.4000111.4R31 S41 L72 D73 E75R31-Y33 HydrophobicContact CG-CD1 4.45Å; Y33-S41 WeakPolarHBondContact CA-O 3.33Å; Y33-L72 WeakPolarHBondContact O-CA 3.3Å; Y33-D73 HydrophobicContact CD1-CB 4.36Å; Y33-D73 HydrophobicContact CD2-CB 3.64Å; Y33-D73 HydrophobicContact CE1-CB 3.96Å; Y33-D73 HydrophobicContact CE2-CB 3.18Å; Y33-D73 VanDerWaalsContact CE2-CG 3.42Å; Y33-D73 VanDerWaalsContact CE2-OD2 3.23Å; Y33-D73 WeakPolarHBondContact CE2-OD2 3.16Å; Y33-D73 HydrophobicContact CG-CB 4.22Å; Y33-D73 VanDerWaalsContact CZ-OD2 3.28Å; Y33-D73 PolarHBondContact N-O 3.23Å; Y33-D73 PolarHBondContact O-N 2.82Å; Y33-D73 PolarHBondContact OH-OD1 3Å; Y33-D73 PolarHBondContact OH-OD2 2.91Å; Y33-E75 HydrophobicContact CE1-CB 4.06Å
34S96.6Very high96Very high13 Ų1352.7 Ų52.79%0.09128%0.275CS..EExtended strand (participates in β ladder)trans-73.6139.8179.7-174.60000110.3A7 E36 D39 S41A7-S34 WeakPolarHBondContact CB-OG 3.41Å; S34-E36 PolarHBondContact OG-N 3.12Å; S34-E36 VanDerWaalsContact OG-N 3.16Å; S34-D39 WeakPolarHBondContact CB-O 3.4Å; S34-D39 WeakPolarHBondContact CB-OD2 3.27Å; S34-D39 PolarHBondContact OG-OD2 2.75Å; S34-S41 PolarHBondContact N-O 2.87Å
35R95.3Very high96Very high115 Ų11548.8 Ų48.843%0.43425%0.251SS..  trans-97.21.5166.7-68.6-173.6170148.4-3.4112.3E67 L71 L72 D73R35-E67 IonicContact CZ-OE2 2.71Å; R35-E67 IonicContact NH1-OE2 3.12Å; R35-E67 PolarHBondContact NH1-OE2 2.98Å; R35-E67 IonicContact NH2-OE2 3.48Å; R35-E67 PolarHBondContact NH2-OE2 3.48Å; R35-L71 PolarHBondContact N-O 3.08Å; R35-L72 WeakPolarHBondContact CD-O 3.45Å; R35-L72 PolarHBondContact NE-O 3.24Å; R35-L72 PolarHBondContact NH1-O 3.4Å; R35-L72 VanDerWaalsContact NH1-O 3.1Å; R35-D73 HydrophobicContact CG-CB 3.82Å; R35-D73 IonicContact CZ-OD1 2.99Å; R35-D73 IonicContact CZ-OD2 3.03Å; R35-D73 VanDerWaalsContact NE-CB 3.29Å; R35-D73 IonicContact NE-OD1 2.86Å; R35-D73 IonicContact NE-OD2 2.73Å; R35-D73 PolarHBondContact NE-OD2 2.93Å; R35-D73 VanDerWaalsContact NE-OD2 3.14Å; R35-D73 IonicContact NH2-OD1 3.5Å; R35-D73 PolarHBondContact NH2-OD1 3.19Å; R35-D73 IonicContact NH2-OD2 3.52Å; R35-D73 PolarHBondContact NH2-OD2 3.44Å; R35-D73 VanDerWaalsContact NH2-OD2 3.12Å
36E93.9Very high96Very high52 Ų5248.3 Ų48.324%0.24325%0.249CC..SBendtrans-74.4134.9177.5-70.9-169.6-85.400111.3T5 K6 A7 S34 G38 D39 L71T5-E36 WeakPolarHBondContact CB-OE1 3.35Å; K6-E36 WeakPolarHBondContact CA-OE1 3.34Å; K6-E36 WeakPolarHBondContact CB-OE1 3.39Å; K6-E36 PolarHBondContact N-OE1 2.86Å; A7-E36 HydrophobicContact CB-CG 4.22Å; A7-E36 VanDerWaalsContact CB-OE1 3.32Å; A7-E36 WeakPolarHBondContact CB-OE1 3.41Å; A7-E36 PolarHBondContact N-OE1 3.26Å; S34-E36 PolarHBondContact OG-N 3.12Å; S34-E36 VanDerWaalsContact OG-N 3.16Å; E36-G38 PolarHBondContact O-N 3.42Å; E36-D39 HydrophobicContact CB-CB 4.12Å; E36-D39 PolarHBondContact O-N 3.18Å; E36-D39 VanDerWaalsContact O-N 3.16Å; E36-L71 HydrophobicContact CG-CD2 4.1Å
37E90.8Very high96Very high204 Ų20447 Ų4795%0.95324%0.243SC*.THydrogen-bonded Turntrans-62.4124.6-179.5-170.8-177.8170.500111.3
38G89.1Confident96Very high79 Ų7947 Ų4781%0.81424%0.243SC*.THydrogen-bonded Turntrans81.312.1-179.500000114.8E36E36-G38 PolarHBondContact O-N 3.42Å
39D90.3Very high96Very high17 Ų1748.4 Ų48.49%0.09125%0.248CC..  trans-114.2106.6173.8-176.112.9000111.5T5 S34 E36 S41T5-D39 VanDerWaalsContact CB-OD2 3.3Å; T5-D39 WeakPolarHBondContact CB-OD2 3.39Å; T5-D39 HydrophobicContact CG2-CB 3.93Å; T5-D39 PolarHBondContact OG1-OD2 2.69Å; S34-D39 WeakPolarHBondContact CB-O 3.4Å; S34-D39 WeakPolarHBondContact CB-OD2 3.27Å; S34-D39 PolarHBondContact OG-OD2 2.75Å; E36-D39 HydrophobicContact CB-CB 4.12Å; E36-D39 PolarHBondContact O-N 3.18Å; E36-D39 VanDerWaalsContact O-N 3.16Å; D39-S41 VanDerWaalsContact C-N 3.27Å; D39-S41 PolarHBondContact O-N 3.15Å; D39-S41 WeakPolarHBondContact OD1-CB 3.48Å; D39-S41 PolarHBondContact OD1-N 3.11Å; D39-S41 PolarHBondContact OD1-OG 2.65Å
40D91Very high96Very high161 Ų16150.7 Ų50.786%0.86127%0.272SS*.  trans-93.220.8178.8-57.5-35.1000112.3E42D40-E42 PolarHBondContact O-N 3.32Å
41S93.8Very high95.9Very high43 Ų4356.1 Ų56.130%0.30129%0.293SS..  trans-64.5131.4178.7-63.20000111.1M11 Y33 S34 D39M11-S41 WeakPolarHBondContact CE-O 3.43Å; Y33-S41 WeakPolarHBondContact CA-O 3.33Å; S34-S41 PolarHBondContact N-O 2.87Å; D39-S41 VanDerWaalsContact C-N 3.27Å; D39-S41 PolarHBondContact O-N 3.15Å; D39-S41 WeakPolarHBondContact OD1-CB 3.48Å; D39-S41 PolarHBondContact OD1-N 3.11Å; D39-S41 PolarHBondContact OD1-OG 2.65Å
42E96.2Very high95.8Very high102 Ų10253.5 Ų53.548%0.47729%0.285SS..EExtended strand (participates in β ladder)trans-137.3150.317262.8175.4-151.700111R31 V32 D40R31-E42 WeakPolarHBondContact CD-OE2 3.48Å; R31-E42 HydrophobicContact CG-CB 4.41Å; R31-E42 IonicContact CZ-OE1 3.77Å; R31-E42 VanDerWaalsContact CZ-OE1 3.31Å; R31-E42 IonicContact CZ-OE2 2.87Å; R31-E42 IonicContact NE-OE1 3.14Å; R31-E42 IonicContact NE-OE2 3.27Å; R31-E42 IonicContact NH1-OE1 3.76Å; R31-E42 PolarHBondContact NH1-OE1 2.69Å; R31-E42 IonicContact NH1-OE2 3.1Å; R31-E42 PolarHBondContact NH1-OE2 3.36Å; R31-E42 VanDerWaalsContact NH1-OE2 3.1Å; R31-E42 IonicContact NH2-OE1 3.93Å; V32-E42 CarbonylContact O-C 3.57Å; V32-E42 VanDerWaalsContact O-CA 3.27Å; V32-E42 WeakPolarHBondContact O-CA 3.39Å; D40-E42 PolarHBondContact O-N 3.32Å
43I97.3Very high95.7Very high23 Ų2359.5 Ų59.512%0.11831%0.313CS..EExtended strand (participates in β ladder)trans-138.5146174.759.2166.6000109.8M11 I14 R31 V32 I45M11-I43 HydrophobicContact CB-CD1 3.8Å; M11-I43 HydrophobicContact CB-CG1 4.41Å; M11-I43 HydrophobicContact CB-CG2 4.49Å; M11-I43 HydrophobicContact CG-CD1 3.89Å; M11-I43 HydrophobicContact CG-CG1 4.18Å; M11-I43 HydrophobicContact SD-CD1 4.47Å; M11-I43 HydrophobicContact SD-CG1 4.13Å; M11-I43 HydrophobicContact SD-CG2 4.22Å; I14-I43 HydrophobicContact CB-CD1 4.15Å; I14-I43 HydrophobicContact CD1-CD1 4.08Å; I14-I43 HydrophobicContact CG2-CD1 4.49Å; R31-I43 WeakPolarHBondContact CA-O 3.42Å; V32-I43 HydrophobicContact CB-CD1 4.27Å; V32-I43 HydrophobicContact CB-CG1 3.81Å; V32-I43 HydrophobicContact CG2-CG1 4.39Å; V32-I43 PolarHBondContact N-O 3.38Å; V32-I43 PolarHBondContact O-N 2.85Å; I43-I45 HydrophobicContact CD1-CG2 4.14Å
44D98.3Very high95.7Very high23 Ų2362.3 Ų62.312%0.12332%0.323CS..EExtended strand (participates in β ladder)trans-103.6135.7172.5-65.5-30.6000110.2L29 I30 R31 K111L29-D44 HydrophobicContact CD1-CB 4.26Å; I30-D44 CarbonylContact O-C 3.54Å; I30-D44 WeakPolarHBondContact O-CA 3.23Å; R31-D44 WeakPolarHBondContact CA-OD1 3.36Å; R31-D44 WeakPolarHBondContact CB-OD1 3.22Å; R31-D44 IonicContact CZ-OD1 3.31Å; R31-D44 IonicContact CZ-OD2 3.57Å; R31-D44 IonicContact NE-OD1 3.95Å; R31-D44 PolarHBondContact NE-OD1 3.13Å; R31-D44 IonicContact NE-OD2 3.81Å; R31-D44 IonicContact NH2-OD1 2.76Å; R31-D44 PolarHBondContact NH2-OD1 3.03Å; R31-D44 IonicContact NH2-OD2 3.05Å; R31-D44 PolarHBondContact NH2-OD2 2.96Å; D44-K111 VanDerWaalsContact CB-CE 3.44Å; D44-K111 WeakPolarHBondContact O-CE 3.41Å
45I98.6Very high95.7Very high0 Ų062.1 Ų62.10%032%0.321CS..EExtended strand (participates in β ladder)trans-128.9145.4-178.864.8174000111.6I14 R16 I30 V32 I43 R47 V62 L66I14-I45 HydrophobicContact CG2-CD1 4.16Å; I14-I45 HydrophobicContact CG2-CG2 3.94Å; R16-I45 CarbonylContact O-C 3.5Å; R16-I45 WeakPolarHBondContact O-CA 3.23Å; I30-I45 HydrophobicContact CB-CD1 4.34Å; I30-I45 HydrophobicContact CB-CG1 3.83Å; I30-I45 HydrophobicContact CG2-CG1 4.48Å; I30-I45 PolarHBondContact N-O 2.94Å; I30-I45 PolarHBondContact O-N 2.82Å; V32-I45 HydrophobicContact CG2-CD1 3.72Å; V32-I45 HydrophobicContact CG2-CG1 4.07Å; I43-I45 HydrophobicContact CD1-CG2 4.14Å; I45-R47 HydrophobicContact CD1-CG 4.48Å; I45-V62 HydrophobicContact CD1-CG1 4.26Å; I45-L66 HydrophobicContact CD1-CD1 3.71Å
46V98.7Very high95.9Very high0 Ų058.2 Ų58.20%031%0.313CS..EExtended strand (participates in β ladder)trans-103.7128.3178.3-176.70000109.3R16 V17 D18 I19 Y27 L29 I82 T108 K111R16-V46 PolarHBondContact O-N 2.87Å; V17-V46 HydrophobicContact CG1-CB 4.42Å; V17-V46 HydrophobicContact CG2-CB 4.14Å; V17-V46 HydrophobicContact CG2-CG2 4.27Å; D18-V46 PolarHBondContact N-O 3.49Å; I19-V46 HydrophobicContact CG2-CG1 4.17Å; Y27-V46 HydrophobicContact CD2-CG1 3.84Å; Y27-V46 HydrophobicContact CE2-CG1 4.32Å; L29-V46 HydrophobicContact CD1-CG2 4.01Å; V46-I82 HydrophobicContact CG1-CD1 4.34Å; V46-T108 HydrophobicContact CG1-CG2 3.82Å; V46-T108 HydrophobicContact CG2-CG2 3.83Å; V46-K111 HydrophobicContact CG2-CB 4.12Å; V46-K111 HydrophobicContact CG2-CD 3.83Å
47R98.8Very high96.1Very high14 Ų1458.3 Ų58.35%0.05332%0.316CS..EExtended strand (participates in β ladder)trans-131.8130.5178.1-64.2-70.6-179.7-852.7110.2P15 D18 Y27 I28 I30 I45 Y49 I58 V62P15-R47 PolarHBondContact O-NH1 2.85Å; P15-R47 PolarHBondContact O-NH2 3.09Å; D18-R47 WeakPolarHBondContact O-CA 3.49Å; Y27-R47 CarbonylContact C-O 3.56Å; Y27-R47 WeakPolarHBondContact CA-O 3.44Å; Y27-R47 WeakPolarHBondContact CB-O 3.17Å; I28-R47 HydrophobicContact CG1-CB 4.25Å; I28-R47 PolarHBondContact N-O 2.88Å; I28-R47 PolarHBondContact O-N 2.9Å; I28-R47 VanDerWaalsContact O-N 3.09Å; I30-R47 HydrophobicContact CD1-CG 4.14Å; I45-R47 HydrophobicContact CD1-CG 4.48Å; R47-Y49 HydrophobicContact CB-CE2 4.12Å; R47-Y49 VanDerWaalsContact CD-OH 3.23Å; R47-Y49 WeakPolarHBondContact CD-OH 3.38Å; R47-I58 HydrophobicContact CB-CG2 3.69Å; R47-V62 HydrophobicContact CB-CG2 4.33Å; R47-V62 HydrophobicContact CG-CG1 4.18Å; R47-V62 HydrophobicContact CG-CG2 3.95Å
48G98.4Very high96.4Very high0 Ų048.6 Ų48.60%027%0.27CS..EExtended strand (participates in β ladder)trans-160.5122.1-177.100000113.6D18 I19 D20 F25 K26D18-G48 PolarHBondContact O-N 3.08Å; I19-G48 CarbonylContact C-O 3.53Å; I19-G48 WeakPolarHBondContact CA-O 3.43Å; D20-G48 PolarHBondContact N-O 2.99Å; F25-G48 VanDerWaalsContact CD2-C 3.49Å; F25-G48 WeakPolarHBondContact CE2-O 3.26Å; K26-G48 WeakPolarHBondContact O-CA 3Å
49Y98.3Very high96.9Very high29 Ų2946.8 Ų46.811%0.11424%0.239CC..EExtended strand (participates in β ladder)trans-143.1143.3-170.8-48.6-78.2000112.1D18 K26 R47 W51 A52 I58D18-Y49 PolarHBondContact OD2-OH 2.8Å; K26-Y49 PolarHBondContact O-N 2.96Å; R47-Y49 HydrophobicContact CB-CE2 4.12Å; R47-Y49 VanDerWaalsContact CD-OH 3.23Å; R47-Y49 WeakPolarHBondContact CD-OH 3.38Å; Y49-W51 VanDerWaalsContact C-N 3.3Å; Y49-W51 AromaticContact CD1-NE1 3.83Å; Y49-W51 AromaticContact CD2-CE2 3.91Å; Y49-W51 AromaticContact CD2-CZ2 3.84Å; Y49-W51 HydrophobicContact CD2-CZ2 3.84Å; Y49-W51 AromaticContact CD2-NE1 3.6Å; Y49-W51 HydrophobicContact CE2-CZ2 4.46Å; Y49-W51 AromaticContact CG-CD1 3.92Å; Y49-W51 AromaticContact CG-CE2 3.96Å; Y49-W51 HydrophobicContact CG-CZ2 4.36Å; Y49-W51 AromaticContact CG-NE1 3.23Å; Y49-W51 PolarHBondContact O-N 3.12Å; Y49-A52 PolarHBondContact O-N 3.24Å; Y49-I58 HydrophobicContact CD2-CD1 4.48Å; Y49-I58 HydrophobicContact CD2-CG1 4.31Å; Y49-I58 HydrophobicContact CD2-CG2 3.88Å; Y49-I58 HydrophobicContact CE2-CG2 3.88Å
50G97.6Very high97.3Very high49 Ų4950.6 Ų50.651%0.50526%0.259SS..THydrogen-bonded Turntrans-74.3-16.8177.900000114.1D20 A52D20-G50 WeakPolarHBondContact OD2-CA 3.42Å; D20-G50 PolarHBondContact OD2-N 3.22Å; G50-A52 VanDerWaalsContact C-N 3.29Å
51W97.4Very high97.6Very high115 Ų11549.1 Ų49.144%0.43624%0.242SC..THydrogen-bonded Turntrans-72.8-22.8174.165.1-103.3000113Y49 E53 D57 R61Y49-W51 VanDerWaalsContact C-N 3.3Å; Y49-W51 AromaticContact CD1-NE1 3.83Å; Y49-W51 AromaticContact CD2-CE2 3.91Å; Y49-W51 AromaticContact CD2-CZ2 3.84Å; Y49-W51 HydrophobicContact CD2-CZ2 3.84Å; Y49-W51 AromaticContact CD2-NE1 3.6Å; Y49-W51 HydrophobicContact CE2-CZ2 4.46Å; Y49-W51 AromaticContact CG-CD1 3.92Å; Y49-W51 AromaticContact CG-CE2 3.96Å; Y49-W51 HydrophobicContact CG-CZ2 4.36Å; Y49-W51 AromaticContact CG-NE1 3.23Å; Y49-W51 PolarHBondContact O-N 3.12Å; W51-E53 PolarHBondContact O-N 2.89Å; W51-D57 HydrophobicContact CH2-CB 4.29Å; W51-D57 WeakPolarHBondContact CH2-O 3.44Å; W51-D57 HydrophobicContact CZ3-CB 3.82Å; W51-R61 HydrophobicContact CH2-CB 4.21Å
52A96.2Very high97.8Very high7 Ų747.4 Ų47.46%0.05823%0.23CC..  trans-83118.4-17400000111.3Y49 G50 Y54 D57 I58Y49-A52 PolarHBondContact O-N 3.24Å; G50-A52 VanDerWaalsContact C-N 3.29Å; A52-Y54 VanDerWaalsContact C-N 3.34Å; A52-D57 HydrophobicContact CB-CB 4.25Å; A52-I58 HydrophobicContact CB-CD1 3.85Å; A52-I58 HydrophobicContact CB-CG1 3.29Å
53E95.8Very high97.9Very high126 Ų12643.2 Ų43.259%0.58921%0.212SC*.SBendtrans-73.7-32.9175.7-170.9172.2178.900110.5K26 W51 D57K26-E53 WeakPolarHBondContact CD-O 3.46Å; K26-E53 WeakPolarHBondContact CE-O 3.35Å; K26-E53 PolarHBondContact NZ-O 3.29Å; W51-E53 PolarHBondContact O-N 2.89Å; E53-D57 PolarHBondContact N-OD2 3.26Å; E53-D57 VanDerWaalsContact N-OD2 3.15Å
54Y97.1Very high97.9Very high136 Ų13645.1 Ų45.153%0.53323%0.23SC..SBendtrans-128.3157179.2-56.2-75.5000112.2A52 A56 D57A52-Y54 VanDerWaalsContact C-N 3.34Å; Y54-A56 PolarHBondContact O-N 2.93Å; Y54-D57 PolarHBondContact N-OD2 2.99Å; Y54-D57 PolarHBondContact O-N 2.9Å
55H98.1Very high97.8Very high9 Ų949.8 Ų49.84%0.04225%0.252CS..Hα-helixtrans-59.9-33.3172.3-64.989.3000112.3Y27 I28 D57 I58 Y59 G80 S97 Y100Y27-H55 PolarHBondContact O-CD2 3.3Å; I28-H55 HydrophobicContact CG2-CB 3.68Å; H55-D57 VanDerWaalsContact C-N 3.33Å; H55-D57 PolarHBondContact O-N 3.03Å; H55-I58 PolarHBondContact O-N 3.08Å; H55-Y59 PolarHBondContact O-N 3.19Å; H55-G80 PolarHBondContact NE2-N 3.05Å; H55-G80 PolarHBondContact NE2-O 3.41Å; H55-S97 WeakPolarHBondContact CB-OG 3.31Å; H55-S97 PolarHBondContact ND1-OG 2.84Å; H55-Y100 HydrophobicContact CB-CD2 3.95Å; H55-Y100 HydrophobicContact CB-CE2 4.1Å
56A98Very high97.7Very high33 Ų3351.4 Ų51.427%0.27326%0.26SS..Hα-helixtrans-63.7-37177.600000112.1Y54 I58 Y59 D60 Y100Y54-A56 PolarHBondContact O-N 2.93Å; A56-I58 VanDerWaalsContact C-N 3.27Å; A56-I58 PolarHBondContact O-N 3.37Å; A56-Y59 WeakPolarHBondContact O-CB 3.35Å; A56-Y59 PolarHBondContact O-N 3.12Å; A56-D60 WeakPolarHBondContact O-CB 3.34Å; A56-D60 VanDerWaalsContact O-CG 3.31Å; A56-D60 PolarHBondContact O-N 3.35Å; A56-Y100 HydrophobicContact CB-CE2 4.32Å
57D98.2Very high97.6Very high55 Ų5553.8 Ų53.829%0.29427%0.271SS..Hα-helixtrans-61.6-39.1179.1-49.3-32.3000111.5W51 A52 E53 Y54 H55 R61W51-D57 HydrophobicContact CH2-CB 4.29Å; W51-D57 WeakPolarHBondContact CH2-O 3.44Å; W51-D57 HydrophobicContact CZ3-CB 3.82Å; A52-D57 HydrophobicContact CB-CB 4.25Å; E53-D57 PolarHBondContact N-OD2 3.26Å; E53-D57 VanDerWaalsContact N-OD2 3.15Å; Y54-D57 PolarHBondContact N-OD2 2.99Å; Y54-D57 PolarHBondContact O-N 2.9Å; H55-D57 VanDerWaalsContact C-N 3.33Å; H55-D57 PolarHBondContact O-N 3.03Å; D57-R61 WeakPolarHBondContact O-CB 3.1Å; D57-R61 PolarHBondContact O-N 3.1Å
58I98.4Very high97.4Very high0 Ų060.2 Ų60.20%031%0.307CS..Hα-helixtrans-64.8-45.8174.6-52.3178.5000109.7K26 I28 R47 Y49 A52 H55 A56 V62K26-I58 HydrophobicContact CB-CD1 4.35Å; K26-I58 WeakPolarHBondContact O-CD1 3.37Å; I28-I58 HydrophobicContact CD1-CB 3.78Å; I28-I58 HydrophobicContact CD1-CG2 3.67Å; I28-I58 HydrophobicContact CG1-CB 4.09Å; I28-I58 HydrophobicContact CG1-CG2 3.72Å; R47-I58 HydrophobicContact CB-CG2 3.69Å; Y49-I58 HydrophobicContact CD2-CD1 4.48Å; Y49-I58 HydrophobicContact CD2-CG1 4.31Å; Y49-I58 HydrophobicContact CD2-CG2 3.88Å; Y49-I58 HydrophobicContact CE2-CG2 3.88Å; A52-I58 HydrophobicContact CB-CD1 3.85Å; A52-I58 HydrophobicContact CB-CG1 3.29Å; H55-I58 PolarHBondContact O-N 3.08Å; A56-I58 VanDerWaalsContact C-N 3.27Å; A56-I58 PolarHBondContact O-N 3.37Å; I58-V62 HydrophobicContact CG2-CG2 4.22Å; I58-V62 WeakPolarHBondContact O-CB 3.48Å; I58-V62 VanDerWaalsContact O-CG2 3.23Å; I58-V62 WeakPolarHBondContact O-CG2 3.02Å; I58-V62 PolarHBondContact O-N 3.17Å
59Y98.4Very high96.8Very high41 Ų4163.1 Ų63.116%0.16134%0.336CS..Hα-helixtrans-62.6-54-177.5-178.2-111.9000111.3I28 I30 H55 A56 R61 V62 S63 C74 C76I28-Y59 VanDerWaalsContact CD1-CA 3.44Å; I28-Y59 HydrophobicContact CD1-CD2 4.2Å; I28-Y59 HydrophobicContact CD1-CG 4.43Å; I28-Y59 VanDerWaalsContact CD1-N 3.34Å; I30-Y59 HydrophobicContact CD1-CD2 4.29Å; I30-Y59 HydrophobicContact CG1-CD2 4.34Å; I30-Y59 HydrophobicContact CG2-CE2 4.39Å; H55-Y59 PolarHBondContact O-N 3.19Å; A56-Y59 WeakPolarHBondContact O-CB 3.35Å; A56-Y59 PolarHBondContact O-N 3.12Å; Y59-R61 VanDerWaalsContact C-N 3.25Å; Y59-R61 PolarHBondContact O-N 2.72Å; Y59-V62 PolarHBondContact O-N 3.39Å; Y59-V62 VanDerWaalsContact O-N 3.13Å; Y59-S63 WeakPolarHBondContact O-CB 3.27Å; Y59-S63 PolarHBondContact O-N 3.31Å; Y59-S63 PolarHBondContact O-OG 3.24Å; Y59-C74 HydrophobicContact CE2-CB 4.13Å; Y59-C74 PolarHBondContact OH-O 3.25Å; Y59-C76 HydrophobicContact CD2-CB 3.56Å; Y59-C76 HydrophobicContact CE2-CB 3.69Å; Y59-C76 HydrophobicContact CG-CB 4.07Å
60D98.1Very high96.6Very high96 Ų9663.9 Ų63.951%0.51335%0.353SS..Hα-helixtrans-57-40.2-177.1-69.4-10.6000111.8A56 S63 A64A56-D60 WeakPolarHBondContact O-CB 3.34Å; A56-D60 VanDerWaalsContact O-CG 3.31Å; A56-D60 PolarHBondContact O-N 3.35Å; D60-S63 PolarHBondContact O-OG 3.49Å; D60-A64 WeakPolarHBondContact O-CB 3.49Å; D60-A64 PolarHBondContact O-N 3.04Å; D60-A64 VanDerWaalsContact O-N 3.17Å
61R98.2Very high96.5Very high131 Ų13164.1 Ų64.149%0.49434%0.343SS..Hα-helixtrans-69.2-48.6176.9-178.1176.2171.9-179.9-2.3112W51 D57 Y59 E65W51-R61 HydrophobicContact CH2-CB 4.21Å; D57-R61 WeakPolarHBondContact O-CB 3.1Å; D57-R61 PolarHBondContact O-N 3.1Å; Y59-R61 VanDerWaalsContact C-N 3.25Å; Y59-R61 PolarHBondContact O-N 2.72Å; R61-E65 IonicContact CZ-OE1 2.68Å; R61-E65 IonicContact NE-OE1 3.9Å; R61-E65 PolarHBondContact NE-OE1 2.8Å; R61-E65 VanDerWaalsContact NE-OE1 3.08Å; R61-E65 IonicContact NH2-OE1 2.85Å; R61-E65 WeakPolarHBondContact O-CG 3.14Å; R61-E65 PolarHBondContact O-N 2.71Å; R61-E65 VanDerWaalsContact O-N 3.11Å
62V97.9Very high96.5Very high7 Ų758.8 Ų58.84%0.04232%0.323CS..Hα-helixtrans-71-40.7-174.7174.70000111.3I30 I45 R47 I58 Y59 E65 L66I30-V62 HydrophobicContact CD1-CB 3.92Å; I30-V62 HydrophobicContact CD1-CG1 3.63Å; I45-V62 HydrophobicContact CD1-CG1 4.26Å; R47-V62 HydrophobicContact CB-CG2 4.33Å; R47-V62 HydrophobicContact CG-CG1 4.18Å; R47-V62 HydrophobicContact CG-CG2 3.95Å; I58-V62 HydrophobicContact CG2-CG2 4.22Å; I58-V62 WeakPolarHBondContact O-CB 3.48Å; I58-V62 VanDerWaalsContact O-CG2 3.23Å; I58-V62 WeakPolarHBondContact O-CG2 3.02Å; I58-V62 PolarHBondContact O-N 3.17Å; Y59-V62 PolarHBondContact O-N 3.39Å; Y59-V62 VanDerWaalsContact O-N 3.13Å; V62-E65 PolarHBondContact O-N 2.81Å; V62-L66 HydrophobicContact CG1-CD1 3.79Å; V62-L66 HydrophobicContact CG1-CG 4.25Å; V62-L66 WeakPolarHBondContact O-CB 3.48Å; V62-L66 VanDerWaalsContact O-CG 3.3Å; V62-L66 WeakPolarHBondContact O-CG 3.42Å; V62-L66 PolarHBondContact O-N 3.36Å
63S97.6Very high96.5Very high14 Ų1459.9 Ų59.910%0.09833%0.327CS..Hα-helixtrans-65-43.7176.4620000110.8Y59 D60 E65 L66 E67Y59-S63 WeakPolarHBondContact O-CB 3.27Å; Y59-S63 PolarHBondContact O-N 3.31Å; Y59-S63 PolarHBondContact O-OG 3.24Å; D60-S63 PolarHBondContact O-OG 3.49Å; S63-E65 VanDerWaalsContact C-N 3.32Å; S63-E65 PolarHBondContact O-N 3.3Å; S63-L66 PolarHBondContact O-N 3.5Å; S63-E67 VanDerWaalsContact O-CB 3.22Å; S63-E67 WeakPolarHBondContact O-CB 3.22Å; S63-E67 VanDerWaalsContact O-CG 3.28Å; S63-E67 WeakPolarHBondContact O-CG 3.49Å; S63-E67 PolarHBondContact O-N 3.24Å
64A97.8Very high96.6Very high62 Ų6254 Ų5451%0.51230%0.301SS..Hα-helixtrans-58.2-43.4175.200000112.3D60 D68D60-A64 WeakPolarHBondContact O-CB 3.49Å; D60-A64 PolarHBondContact O-N 3.04Å; D60-A64 VanDerWaalsContact O-N 3.17Å; A64-D68 WeakPolarHBondContact O-CB 3.38Å; A64-D68 PolarHBondContact O-N 3.34Å
65E96.4Very high96.7Very high122 Ų12252.5 Ų52.557%0.5730%0.298SS*.Hα-helixtrans-66.3-39177.7-73.1174.5-166.800112.7R61 V62 S63R61-E65 IonicContact CZ-OE1 2.68Å; R61-E65 IonicContact NE-OE1 3.9Å; R61-E65 PolarHBondContact NE-OE1 2.8Å; R61-E65 VanDerWaalsContact NE-OE1 3.08Å; R61-E65 IonicContact NH2-OE1 2.85Å; R61-E65 WeakPolarHBondContact O-CG 3.14Å; R61-E65 PolarHBondContact O-N 2.71Å; R61-E65 VanDerWaalsContact O-N 3.11Å; V62-E65 PolarHBondContact O-N 2.81Å; S63-E65 VanDerWaalsContact C-N 3.32Å; S63-E65 PolarHBondContact O-N 3.3Å
66L96.4Very high96.7Very high34 Ų3452.8 Ų52.818%0.17830%0.301CS..Hα-helixtrans-81.7-32.5-177.1-68.3-179.2000113.5I14 V32 I45 V62 S63I14-L66 HydrophobicContact CD1-CD1 4.42Å; I14-L66 HydrophobicContact CD1-CD2 3.62Å; I14-L66 HydrophobicContact CG1-CD2 4.04Å; I14-L66 HydrophobicContact CG2-CD2 4.42Å; V32-L66 HydrophobicContact CG2-CD1 3.81Å; I45-L66 HydrophobicContact CD1-CD1 3.71Å; V62-L66 HydrophobicContact CG1-CD1 3.79Å; V62-L66 HydrophobicContact CG1-CG 4.25Å; V62-L66 WeakPolarHBondContact O-CB 3.48Å; V62-L66 VanDerWaalsContact O-CG 3.3Å; V62-L66 WeakPolarHBondContact O-CG 3.42Å; V62-L66 PolarHBondContact O-N 3.36Å; S63-L66 PolarHBondContact O-N 3.5Å
67E96.3Very high96.7Very high50 Ų5053.7 Ų53.723%0.23430%0.301CS..Hα-helixtrans-87.5-11.9-178.1-65-173.3-143.500113.7R35 S63 G69 G70 C74R35-E67 IonicContact CZ-OE2 2.71Å; R35-E67 IonicContact NH1-OE2 3.12Å; R35-E67 PolarHBondContact NH1-OE2 2.98Å; R35-E67 IonicContact NH2-OE2 3.48Å; R35-E67 PolarHBondContact NH2-OE2 3.48Å; S63-E67 VanDerWaalsContact O-CB 3.22Å; S63-E67 WeakPolarHBondContact O-CB 3.22Å; S63-E67 VanDerWaalsContact O-CG 3.28Å; S63-E67 WeakPolarHBondContact O-CG 3.49Å; S63-E67 PolarHBondContact O-N 3.24Å; E67-G69 PolarHBondContact O-N 3.18Å; E67-G69 VanDerWaalsContact O-N 3.08Å; E67-G70 WeakPolarHBondContact O-CA 3.28Å; E67-G70 PolarHBondContact O-N 3.41Å; E67-C74 PolarHBondContact OE1-N 3.04Å
68D94Very high96.7Very high149 Ų14951 Ų5180%0.79729%0.287SS*.THydrogen-bonded Turntrans-51.6-35.9-179.2-173.460.9000112.8A64 G70A64-D68 WeakPolarHBondContact O-CB 3.38Å; A64-D68 PolarHBondContact O-N 3.34Å; D68-G70 VanDerWaalsContact C-N 3.31Å; D68-G70 PolarHBondContact O-N 2.83Å
69G87.8Confident96.7Very high60 Ų6051 Ų5162%0.61929%0.287SS*.THydrogen-bonded Turntrans-78-6.3177.900000115.5E67 L71E67-G69 PolarHBondContact O-N 3.18Å; E67-G69 VanDerWaalsContact O-N 3.08Å; G69-L71 PolarHBondContact O-N 3.37Å
70G93.6Very high96.7Very high46 Ų4649.1 Ų49.147%0.47428%0.279SS..SBendtrans68.7-3.4-179.700000116.1E67 D68E67-G70 WeakPolarHBondContact O-CA 3.28Å; E67-G70 PolarHBondContact O-N 3.41Å; D68-G70 VanDerWaalsContact C-N 3.31Å; D68-G70 PolarHBondContact O-N 2.83Å
71L94.8Very high96.7Very high54 Ų5447.1 Ų47.128%0.28327%0.265SS..SBendtrans-86.4-21.6-177.8-67.7175000113.6K6 V10 R35 E36 G69K6-L71 HydrophobicContact CB-CD1 4.03Å; V10-L71 HydrophobicContact CG2-CD1 4.29Å; R35-L71 PolarHBondContact N-O 3.08Å; E36-L71 HydrophobicContact CG-CD2 4.1Å; G69-L71 PolarHBondContact O-N 3.37Å
72L97.5Very high96.7Very high2 Ų240.9 Ų40.91%0.0124%0.241CC..EExtended strand (participates in β ladder)trans-121.3160.6-173.7-56.3179.5000109.7A7 V10 M11 I14 V32 Y33 R35A7-L72 HydrophobicContact CB-CD2 3.91Å; V10-L72 HydrophobicContact CB-CD1 4.48Å; V10-L72 HydrophobicContact CG1-CD1 3.73Å; M11-L72 HydrophobicContact CE-CD2 3.51Å; M11-L72 HydrophobicContact CG-CD2 3.82Å; I14-L72 HydrophobicContact CD1-CD1 3.79Å; V32-L72 HydrophobicContact CG1-CB 4.04Å; V32-L72 HydrophobicContact CG1-CD1 3.99Å; V32-L72 HydrophobicContact CG1-CD2 4.37Å; V32-L72 HydrophobicContact CG1-CG 4.37Å; Y33-L72 WeakPolarHBondContact O-CA 3.3Å; R35-L72 WeakPolarHBondContact CD-O 3.45Å; R35-L72 PolarHBondContact NE-O 3.24Å; R35-L72 PolarHBondContact NH1-O 3.4Å; R35-L72 VanDerWaalsContact NH1-O 3.1Å
73D97.4Very high96.7Very high30 Ų3046 Ų4616%0.1626%0.262CS..EExtended strand (participates in β ladder)trans-136.5155170.8-156.2-6.5000108.8V32 Y33 R35V32-D73 VanDerWaalsContact CA-O 3.32Å; V32-D73 WeakPolarHBondContact CA-O 3.45Å; Y33-D73 HydrophobicContact CD1-CB 4.36Å; Y33-D73 HydrophobicContact CD2-CB 3.64Å; Y33-D73 HydrophobicContact CE1-CB 3.96Å; Y33-D73 HydrophobicContact CE2-CB 3.18Å; Y33-D73 VanDerWaalsContact CE2-CG 3.42Å; Y33-D73 VanDerWaalsContact CE2-OD2 3.23Å; Y33-D73 WeakPolarHBondContact CE2-OD2 3.16Å; Y33-D73 HydrophobicContact CG-CB 4.22Å; Y33-D73 VanDerWaalsContact CZ-OD2 3.28Å; Y33-D73 PolarHBondContact N-O 3.23Å; Y33-D73 PolarHBondContact O-N 2.82Å; Y33-D73 PolarHBondContact OH-OD1 3Å; Y33-D73 PolarHBondContact OH-OD2 2.91Å; R35-D73 HydrophobicContact CG-CB 3.82Å; R35-D73 IonicContact CZ-OD1 2.99Å; R35-D73 IonicContact CZ-OD2 3.03Å; R35-D73 VanDerWaalsContact NE-CB 3.29Å; R35-D73 IonicContact NE-OD1 2.86Å; R35-D73 IonicContact NE-OD2 2.73Å; R35-D73 PolarHBondContact NE-OD2 2.93Å; R35-D73 VanDerWaalsContact NE-OD2 3.14Å; R35-D73 IonicContact NH2-OD1 3.5Å; R35-D73 PolarHBondContact NH2-OD1 3.19Å; R35-D73 IonicContact NH2-OD2 3.52Å; R35-D73 PolarHBondContact NH2-OD2 3.44Å; R35-D73 VanDerWaalsContact NH2-OD2 3.12Å
74C97.8Very high96.8Very high4 Ų445.6 Ų45.63%0.02726%0.259CS..EExtended strand (participates in β ladder)trans-124.3146.6-178.2-64.40000111.3I30 R31 Y59 E67I30-C74 HydrophobicContact CG2-CB 3.91Å; R31-C74 CarbonylContact O-C 3.54Å; R31-C74 WeakPolarHBondContact O-CA 3.45Å; Y59-C74 HydrophobicContact CE2-CB 4.13Å; Y59-C74 PolarHBondContact OH-O 3.25Å; E67-C74 PolarHBondContact OE1-N 3.04Å
75E98.1Very high96.8Very high103 Ų10345.6 Ų45.648%0.48125%0.251SS..EExtended strand (participates in β ladder)trans-133.8127.4168-179.7-179-161.600109.4I30 R31 Y33 I77I30-E75 CarbonylContact C-O 3.57Å; I30-E75 WeakPolarHBondContact CA-O 3.41Å; R31-E75 PolarHBondContact N-O 3.48Å; R31-E75 PolarHBondContact O-N 2.8Å; Y33-E75 HydrophobicContact CE1-CB 4.06Å; E75-I77 HydrophobicContact CB-CG2 4.45Å; E75-I77 HydrophobicContact CG-CG2 3.98Å; E75-I77 PolarHBondContact O-N 2.81Å
76C98Very high96.8Very high16 Ų1641.9 Ų41.911%0.10824%0.237CC..EExtended strand (participates in β ladder)trans-78.7102170.6-176.60000110Y59 G78 Y100Y59-C76 HydrophobicContact CD2-CB 3.56Å; Y59-C76 HydrophobicContact CE2-CB 3.69Å; Y59-C76 HydrophobicContact CG-CB 4.07Å; C76-G78 PolarHBondContact O-N 3.14Å; C76-Y100 HydrophobicContact CB-CD1 3.76Å; C76-Y100 HydrophobicContact CB-CD2 4.26Å; C76-Y100 HydrophobicContact CB-CE1 3.91Å; C76-Y100 HydrophobicContact CB-CE2 4.4Å; C76-Y100 HydrophobicContact CB-CG 3.96Å; C76-Y100 WeakPolarHBondContact SG-CD2 3.39Å
77I98.2Very high96.9Very high51 Ų5147.7 Ų47.726%0.26227%0.268SS..EExtended strand (participates in β ladder)trans-86.612.6-178.660.4167.8000113.5L29 R31 E75L29-I77 HydrophobicContact CB-CG1 4.1Å; L29-I77 HydrophobicContact CD2-CD1 3.58Å; L29-I77 HydrophobicContact CD2-CG1 3.88Å; L29-I77 HydrophobicContact CG-CD1 3.75Å; L29-I77 HydrophobicContact CG-CG1 3.74Å; L29-I77 VanDerWaalsContact O-CG1 3.31Å; L29-I77 WeakPolarHBondContact O-CG1 3.5Å; L29-I77 PolarHBondContact O-N 3.5Å; R31-I77 HydrophobicContact CB-CD1 4.33Å; R31-I77 HydrophobicContact CB-CG2 3.88Å; E75-I77 HydrophobicContact CB-CG2 4.45Å; E75-I77 HydrophobicContact CG-CG2 3.98Å; E75-I77 PolarHBondContact O-N 2.81Å
78G98.2Very high97Very high0 Ų047.6 Ų47.60%028%0.276CS..EExtended strand (participates in β ladder)trans140179.7169.200000113I28 L29 C76 Y100I28-G78 WeakPolarHBondContact CA-O 3.38Å; L29-G78 PolarHBondContact N-O 2.95Å; C76-G78 PolarHBondContact O-N 3.14Å; G78-Y100 WeakPolarHBondContact CA-O 3.36Å
79G97.9Very high97.2Very high0 Ų045 Ų450%026%0.258CS..EExtended strand (participates in β ladder)trans-155-169.8173.100000114Y27 Y96 S97 G101 A103Y27-G79 CarbonylContact O-C 3.57Å; Y27-G79 WeakPolarHBondContact O-CA 3.32Å; G79-Y96 WeakPolarHBondContact O-CA 3.4Å; G79-S97 PolarHBondContact O-N 2.85Å; G79-G101 PolarHBondContact N-O 3.23Å; G79-A103 PolarHBondContact O-N 3.47Å; G79-A103 VanDerWaalsContact O-N 3.09Å
80G98.1Very high97.7Very high0 Ų046.4 Ų46.40%025%0.247CC..EExtended strand (participates in β ladder)trans-179.7-146.417800000110.7Y27 H55 Y94Y27-G80 PolarHBondContact N-O 2.98Å; Y27-G80 PolarHBondContact O-N 2.8Å; H55-G80 PolarHBondContact NE2-N 3.05Å; H55-G80 PolarHBondContact NE2-O 3.41Å; G80-Y94 CarbonylContact C-O 3.56Å; G80-Y94 WeakPolarHBondContact CA-O 3.36Å
81R98.3Very high97.9Very high55 Ų5544.2 Ų44.221%0.20822%0.224CC..EExtended strand (participates in β ladder)trans-126.8153.3173.5-66.5-166.6-176.3157.812.8111.5F25 V93 Y94 Y128F25-R81 CarbonylContact O-C 3.51Å; F25-R81 VanDerWaalsContact O-CA 3.26Å; F25-R81 WeakPolarHBondContact O-CA 3.41Å; R81-V93 WeakPolarHBondContact O-CA 3.48Å; R81-Y94 HydrophobicContact CB-CD1 4.39Å; R81-Y94 HydrophobicContact CB-CE1 3.93Å; R81-Y94 HydrophobicContact CB-CE2 4.14Å; R81-Y94 PolarHBondContact N-O 3.22Å; R81-Y94 PolarHBondContact O-N 3.33Å; R81-Y128 WeakPolarHBondContact CD-OXT 3.22Å; R81-Y128 WeakPolarHBondContact CG-OXT 3.45Å; R81-Y128 PolarHBondContact NE-OXT 2.93Å; R81-Y128 VanDerWaalsContact NH1-C 3.32Å; R81-Y128 PolarHBondContact NH1-O 3.06Å; R81-Y128 PolarHBondContact NH1-OXT 2.94Å; R81-Y128 PolarHBondContact NH2-OXT 2.9Å
82I98.6Very high98.1Very high0 Ų044.1 Ų44.10%022%0.222CC..EExtended strand (participates in β ladder)trans-120.1131.9172.4-69.9176.3000107.7I19 V24 F25 Y27 V46 H84 I91 H92 V93 L112I19-I82 HydrophobicContact CD1-CG2 4.45Å; I19-I82 HydrophobicContact CG2-CD1 4.03Å; V24-I82 WeakPolarHBondContact CA-O 3.33Å; F25-I82 HydrophobicContact CD2-CB 4.08Å; F25-I82 HydrophobicContact CE2-CB 3.64Å; F25-I82 HydrophobicContact CE2-CD1 4.28Å; F25-I82 HydrophobicContact CE2-CG1 4.49Å; F25-I82 HydrophobicContact CE2-CG2 3.72Å; F25-I82 HydrophobicContact CZ-CB 4.17Å; F25-I82 HydrophobicContact CZ-CG2 3.75Å; F25-I82 PolarHBondContact N-O 2.62Å; F25-I82 PolarHBondContact O-N 2.93Å; Y27-I82 HydrophobicContact CD1-CD1 4.1Å; Y27-I82 HydrophobicContact CD1-CG1 3.71Å; Y27-I82 HydrophobicContact CD2-CD1 4.21Å; Y27-I82 HydrophobicContact CE1-CG1 4.46Å; Y27-I82 HydrophobicContact CG-CD1 3.69Å; Y27-I82 HydrophobicContact CG-CG1 3.83Å; V46-I82 HydrophobicContact CG1-CD1 4.34Å; I82-H84 HydrophobicContact CG2-CB 4.19Å; I82-I91 HydrophobicContact CG2-CG2 4.02Å; I82-H92 WeakPolarHBondContact CA-O 3.03Å; I82-V93 HydrophobicContact CG1-CG2 4.28Å; I82-L112 HydrophobicContact CD1-CD1 4.4Å
83K98.4Very high98.2Very high113 Ų11344 Ų4449%0.49122%0.222SC..EExtended strand (participates in β ladder)trans-105.8110.2163.2177.3174.2-177.8-178.50108.3G23 V24 I91 H92 Y94G23-K83 CarbonylContact O-C 3.47Å; G23-K83 WeakPolarHBondContact O-CA 3.42Å; V24-K83 HydrophobicContact CG2-CB 4.09Å; V24-K83 HydrophobicContact CG2-CD 4.33Å; V24-K83 HydrophobicContact CG2-CG 3.89Å; K83-I91 WeakPolarHBondContact O-CA 3.45Å; K83-H92 HydrophobicContact CB-CB 4.42Å; K83-H92 PolarHBondContact N-O 2.94Å; K83-H92 PolarHBondContact O-N 3.34Å; K83-Y94 HydrophobicContact CB-CE1 4.2Å
84H98.6Very high98.2Very high6 Ų644.4 Ų44.43%0.02822%0.221CC..EExtended strand (participates in β ladder)trans-109112.5-179-171.4-177.5000109.9D20 P21 S22 G23 F25 I82 I91 Y116 Y119D20-H84 PolarHBondContact O-ND1 2.75Å; P21-H84 VanDerWaalsContact C-ND1 3.3Å; P21-H84 PolarHBondContact O-CE1 2.79Å; P21-H84 PolarHBondContact O-ND1 3.04Å; S22-H84 CarbonylContact C-O 3.55Å; S22-H84 WeakPolarHBondContact CA-O 3.43Å; G23-H84 PolarHBondContact N-O 2.7Å; G23-H84 PolarHBondContact O-N 3.45Å; F25-H84 HydrophobicContact CE1-CB 4.02Å; F25-H84 HydrophobicContact CZ-CB 4.03Å; I82-H84 HydrophobicContact CG2-CB 4.19Å; H84-I91 HydrophobicContact CB-CG1 4.37Å; H84-I91 VanDerWaalsContact CD2-CG1 3.41Å; H84-I91 WeakPolarHBondContact CD2-CG1 3.37Å; H84-Y116 AromaticContact CE1-CE1 3.83Å; H84-Y116 AromaticContact CE1-CZ 3.98Å; H84-Y119 AromaticContact CD2-CE1 3.79Å; H84-Y119 AromaticContact NE2-CE1 3.35Å; H84-Y119 VanDerWaalsContact NE2-CE1 3.35Å; H84-Y119 WeakPolarHBondContact NE2-CE1 3.36Å; H84-Y119 AromaticContact NE2-CZ 3.94Å
85N98.2Very high98.2Very high63 Ų6344.3 Ų44.334%0.33722%0.22SC..EExtended strand (participates in β ladder)trans-115.997.4174.8-176.9-16.6000109.5D87 A88 K89 K90N85-D87 PolarHBondContact OD1-N 3.3Å; N85-A88 HydrophobicContact CB-CB 4.36Å; N85-A88 PolarHBondContact OD1-N 3.5Å; N85-A88 VanDerWaalsContact OD1-N 3.1Å; N85-K89 PolarHBondContact O-N 2.82Å; N85-K89 VanDerWaalsContact O-N 3.11Å; N85-K90 PolarHBondContact N-O 2.68Å; N85-K90 PolarHBondContact O-N 3.01Å
86P97.6Very high98.1Very high43 Ų4344 Ų4428%0.27922%0.216SC..THydrogen-bonded Turntrans-68.8-32.7-178.527.3-35.2000113.2A88 K89 Y119P86-A88 VanDerWaalsContact C-N 3.31Å; P86-A88 PolarHBondContact O-N 3.22Å; P86-K89 PolarHBondContact O-N 2.79Å; P86-Y119 WeakPolarHBondContact CA-OH 3.4Å; P86-Y119 WeakPolarHBondContact CB-OH 3.48Å
87D97.4Very high98Very high157 Ų15743.4 Ų43.484%0.8421%0.211SC*.THydrogen-bonded Turntrans-63.5-39.3179.7-63.5-30.7000111.7N85 K89N85-D87 PolarHBondContact OD1-N 3.3Å; D87-K89 VanDerWaalsContact C-N 3.35Å
88A97.8Very high97.8Very high48 Ų4846.8 Ų46.840%0.39723%0.23SC..THydrogen-bonded Turntrans-87.9-3.5175.700000113.4N85 P86 K90N85-A88 HydrophobicContact CB-CB 4.36Å; N85-A88 PolarHBondContact OD1-N 3.5Å; N85-A88 VanDerWaalsContact OD1-N 3.1Å; P86-A88 VanDerWaalsContact C-N 3.31Å; P86-A88 PolarHBondContact O-N 3.22Å; A88-K90 VanDerWaalsContact C-N 3.27Å; A88-K90 HydrophobicContact CB-CB 4.36Å; A88-K90 HydrophobicContact CB-CD 4.08Å; A88-K90 HydrophobicContact CB-CG 4.21Å; A88-K90 PolarHBondContact O-N 2.84Å
89K98.3Very high97.6Very high95 Ų9550 Ų5041%0.41326%0.263SS..THydrogen-bonded Turntrans47.648-168.5-58-171179.1-166.80112.7N85 P86 D87 D118 Y119 E120N85-K89 PolarHBondContact O-N 2.82Å; N85-K89 VanDerWaalsContact O-N 3.11Å; P86-K89 PolarHBondContact O-N 2.79Å; D87-K89 VanDerWaalsContact C-N 3.35Å; K89-D118 WeakPolarHBondContact CD-OD2 3.27Å; K89-D118 WeakPolarHBondContact CE-OD2 3.43Å; K89-D118 IonicContact NZ-OD2 3.43Å; K89-D118 PolarHBondContact NZ-OD2 3.43Å; K89-Y119 HydrophobicContact CB-CD1 4.14Å; K89-Y119 HydrophobicContact CB-CD2 3.88Å; K89-Y119 HydrophobicContact CB-CE1 4.32Å; K89-Y119 HydrophobicContact CB-CE2 4.06Å; K89-Y119 HydrophobicContact CB-CG 3.91Å; K89-Y119 HydrophobicContact CD-CD2 4.49Å; K89-Y119 HydrophobicContact CD-CE2 4.43Å; K89-Y119 HydrophobicContact CG-CD2 4.26Å; K89-Y119 HydrophobicContact CG-CE2 4.02Å; K89-Y119 CarbonylContact O-C 3.54Å; K89-Y119 VanDerWaalsContact O-CA 3.23Å; K89-Y119 WeakPolarHBondContact O-CA 3.37Å; K89-Y119 WeakPolarHBondContact O-CB 3.45Å; K89-E120 PolarHBondContact O-N 3.05Å
90K98.6Very high97.6Very high88 Ų8853.6 Ų53.638%0.38328%0.277SS..EExtended strand (participates in β ladder)trans-121.5131.2-178.3-75.8175.3-175.8-105.40111.1N85 A88 E120N85-K90 PolarHBondContact N-O 2.68Å; N85-K90 PolarHBondContact O-N 3.01Å; A88-K90 VanDerWaalsContact C-N 3.27Å; A88-K90 HydrophobicContact CB-CB 4.36Å; A88-K90 HydrophobicContact CB-CD 4.08Å; A88-K90 HydrophobicContact CB-CG 4.21Å; A88-K90 PolarHBondContact O-N 2.84Å; K90-E120 WeakPolarHBondContact CA-O 3.43Å; K90-E120 WeakPolarHBondContact CE-OE2 3.36Å; K90-E120 HydrophobicContact CG-CB 4.14Å; K90-E120 IonicContact NZ-OE1 2.69Å; K90-E120 PolarHBondContact NZ-OE1 3.09Å; K90-E120 IonicContact NZ-OE2 3.86Å; K90-E120 PolarHBondContact NZ-OE2 2.8Å
91I98.7Very high97.5Very high1 Ų155.1 Ų55.11%0.00529%0.293CS..EExtended strand (participates in β ladder)trans-122.9131.6167.5-69.4161.9000108I19 I82 K83 H84 V93 L112 Y116 Y119 E120 V121 T122I19-I91 HydrophobicContact CD1-CD1 4.42Å; I82-I91 HydrophobicContact CG2-CG2 4.02Å; K83-I91 WeakPolarHBondContact O-CA 3.45Å; H84-I91 HydrophobicContact CB-CG1 4.37Å; H84-I91 VanDerWaalsContact CD2-CG1 3.41Å; H84-I91 WeakPolarHBondContact CD2-CG1 3.37Å; I91-V93 HydrophobicContact CG2-CG2 4.38Å; I91-L112 HydrophobicContact CD1-CD2 4.45Å; I91-L112 HydrophobicContact CG2-CD1 3.94Å; I91-Y116 HydrophobicContact CD1-CD1 4.09Å; I91-Y116 HydrophobicContact CD1-CD2 3.63Å; I91-Y116 HydrophobicContact CD1-CE1 4.43Å; I91-Y116 HydrophobicContact CD1-CE2 4.02Å; I91-Y116 HydrophobicContact CD1-CG 3.69Å; I91-Y119 HydrophobicContact CD1-CD1 3.77Å; I91-Y119 HydrophobicContact CD1-CE1 4.26Å; I91-Y119 HydrophobicContact CD1-CG 4.46Å; I91-Y119 HydrophobicContact CG1-CD1 3.84Å; I91-Y119 HydrophobicContact CG1-CE1 4.32Å; I91-E120 PolarHBondContact N-O 3.33Å; I91-V121 HydrophobicContact CB-CG1 4.34Å; I91-V121 HydrophobicContact CB-CG2 4.35Å; I91-V121 HydrophobicContact CG2-CG1 4.28Å; I91-V121 WeakPolarHBondContact O-CA 3.29Å; I91-T122 PolarHBondContact O-N 3.35Å
92H98.6Very high97.5Very high51 Ų5159 Ų5924%0.23631%0.307CS..EExtended strand (participates in β ladder)trans-128.6125.1178-17768.1000110.5I82 K83 Y94 T122 D124I82-H92 WeakPolarHBondContact CA-O 3.03Å; K83-H92 HydrophobicContact CB-CB 4.42Å; K83-H92 PolarHBondContact N-O 2.94Å; K83-H92 PolarHBondContact O-N 3.34Å; H92-Y94 AromaticContact CD2-CD1 3.46Å; H92-Y94 VanDerWaalsContact CD2-CD1 3.46Å; H92-Y94 WeakPolarHBondContact CD2-CD1 3.49Å; H92-Y94 AromaticContact NE2-CD1 3.95Å; H92-T122 WeakPolarHBondContact CA-O 3.38Å; H92-T122 PolarHBondContact ND1-OG1 3.16Å; H92-D124 IonicContact CE1-OD2 3.08Å; H92-D124 PolarHBondContact CE1-OD2 2.85Å; H92-D124 IonicContact NE2-OD2 3.79Å; H92-D124 PolarHBondContact NE2-OD2 3.39Å
93V98.6Very high97.4Very high0 Ų059.1 Ų59.10%031%0.309CS..EExtended strand (participates in β ladder)trans-109.1126.8-176.7-171.70000109.7Y27 R81 I82 I91 H105 T108 T109 L112 T122 W123 D124Y27-V93 HydrophobicContact CD1-CG1 4.27Å; Y27-V93 HydrophobicContact CE1-CG1 3.42Å; Y27-V93 VanDerWaalsContact CE1-CG1 3.42Å; R81-V93 WeakPolarHBondContact O-CA 3.48Å; I82-V93 HydrophobicContact CG1-CG2 4.28Å; I91-V93 HydrophobicContact CG2-CG2 4.38Å; V93-H105 HydrophobicContact CG1-CB 4.01Å; V93-T108 HydrophobicContact CG1-CG2 4.14Å; V93-T108 HydrophobicContact CG2-CG2 4.38Å; V93-T109 HydrophobicContact CB-CG2 4.14Å; V93-T109 HydrophobicContact CG2-CG2 3.69Å; V93-L112 HydrophobicContact CG2-CD1 3.55Å; V93-T122 PolarHBondContact N-O 2.77Å; V93-W123 HydrophobicContact CB-CB 4.06Å; V93-W123 WeakPolarHBondContact O-CA 3.32Å; V93-W123 WeakPolarHBondContact O-CB 3.02Å; V93-D124 PolarHBondContact O-N 3.12Å; V93-D124 VanDerWaalsContact O-N 3.12Å
94Y98.3Very high97.4Very high39 Ų3957.2 Ų57.215%0.15330%0.304CS..EExtended strand (participates in β ladder)trans-158.4-178.5-173.667.1-78.8000112.3G80 R81 K83 H92G80-Y94 CarbonylContact C-O 3.56Å; G80-Y94 WeakPolarHBondContact CA-O 3.36Å; R81-Y94 HydrophobicContact CB-CD1 4.39Å; R81-Y94 HydrophobicContact CB-CE1 3.93Å; R81-Y94 HydrophobicContact CB-CE2 4.14Å; R81-Y94 PolarHBondContact N-O 3.22Å; R81-Y94 PolarHBondContact O-N 3.33Å; K83-Y94 HydrophobicContact CB-CE1 4.2Å; H92-Y94 AromaticContact CD2-CD1 3.46Å; H92-Y94 VanDerWaalsContact CD2-CD1 3.46Å; H92-Y94 WeakPolarHBondContact CD2-CD1 3.49Å; H92-Y94 AromaticContact NE2-CD1 3.95Å
95G97.2Very high97.3Very high1 Ų157 Ų571%0.0130%0.302CS..  trans69.8-156.4173.300000114.4R102 H105 E126 G127G95-R102 WeakPolarHBondContact O-CG 3.4Å; G95-H105 PolarHBondContact O-CE1 3.3Å; G95-H105 PolarHBondContact O-NE2 2.82Å; G95-E126 PolarHBondContact N-O 3.1Å; G95-G127 WeakPolarHBondContact CA-O 3.43Å
96Y97.2Very high97.3Very high98 Ų9855.4 Ų55.438%0.38430%0.298SS..  trans-155.7164-177.463-77.9000112.1G79 L98 Y128G79-Y96 WeakPolarHBondContact O-CA 3.4Å; Y96-L98 HydrophobicContact CE2-CD2 3.75Å; Y96-Y128 HydrophobicContact CD1-CD2 4.16Å; Y96-Y128 AromaticContact CE1-CD2 3.67Å; Y96-Y128 HydrophobicContact CE1-CD2 3.67Å; Y96-Y128 HydrophobicContact CE1-CE2 4.42Å; Y96-Y128 AromaticContact CZ-CD2 3.86Å
97S95.8Very high97.2Very high2 Ų256.8 Ų56.81%0.01430%0.301CS..BIsolated β-bridgetrans-86.9133.7166.8173.80000110.7H55 G79 G99 Y100 G101H55-S97 WeakPolarHBondContact CB-OG 3.31Å; H55-S97 PolarHBondContact ND1-OG 2.84Å; G79-S97 PolarHBondContact O-N 2.85Å; S97-G99 VanDerWaalsContact C-N 3.3Å; S97-G99 PolarHBondContact OG-N 3.41Å; S97-Y100 WeakPolarHBondContact OG-CD2 3.47Å; S97-Y100 PolarHBondContact OG-N 3.43Å; S97-G101 VanDerWaalsContact CB-O 3.3Å; S97-G101 WeakPolarHBondContact CB-O 3.13Å; S97-G101 PolarHBondContact N-O 2.99Å; S97-G101 CarbonylContact O-C 3.57Å; S97-G101 WeakPolarHBondContact O-CA 3.42Å; S97-G101 PolarHBondContact O-N 3.05Å
98L93.8Very high97.2Very high123 Ų12349.3 Ų49.364%0.64426%0.261SS*.THydrogen-bonded Turntrans-66.6-33.3173.2-71173.5000112.2Y96 Y128Y96-L98 HydrophobicContact CE2-CD2 3.75Å; L98-Y128 HydrophobicContact CD1-CE2 4.41Å; L98-Y128 VanDerWaalsContact CD1-OH 3.27Å; L98-Y128 WeakPolarHBondContact CD1-OH 3.23Å; L98-Y128 HydrophobicContact CD2-CE2 4.25Å; L98-Y128 HydrophobicContact CG-CE2 3.99Å
99G94.4Very high97.2Very high68 Ų6847.1 Ų47.170%0.70124%0.243SC*.THydrogen-bonded Turntrans-89.1-33.6-177.500000114S97S97-G99 VanDerWaalsContact C-N 3.3Å; S97-G99 PolarHBondContact OG-N 3.41Å
100Y96.4Very high97.2Very high75 Ų7547.3 Ų47.329%0.29425%0.245SC..THydrogen-bonded Turntrans-115.51.2-171.9-54-67.1000113.5I28 H55 A56 C76 G78 S97I28-Y100 HydrophobicContact CG2-CD2 4.44Å; H55-Y100 HydrophobicContact CB-CD2 3.95Å; H55-Y100 HydrophobicContact CB-CE2 4.1Å; A56-Y100 HydrophobicContact CB-CE2 4.32Å; C76-Y100 HydrophobicContact CB-CD1 3.76Å; C76-Y100 HydrophobicContact CB-CD2 4.26Å; C76-Y100 HydrophobicContact CB-CE1 3.91Å; C76-Y100 HydrophobicContact CB-CE2 4.4Å; C76-Y100 HydrophobicContact CB-CG 3.96Å; C76-Y100 WeakPolarHBondContact SG-CD2 3.39Å; G78-Y100 WeakPolarHBondContact CA-O 3.36Å; S97-Y100 WeakPolarHBondContact OG-CD2 3.47Å; S97-Y100 PolarHBondContact OG-N 3.43Å
101G96.9Very high97.2Very high32 Ų3244.7 Ų44.733%0.3323%0.234SC..BIsolated β-bridgetrans71.2-166.9-174.700000113.2G79 S97G79-G101 PolarHBondContact N-O 3.23Å; S97-G101 VanDerWaalsContact CB-O 3.3Å; S97-G101 WeakPolarHBondContact CB-O 3.13Å; S97-G101 PolarHBondContact N-O 2.99Å; S97-G101 CarbonylContact O-C 3.57Å; S97-G101 WeakPolarHBondContact O-CA 3.42Å; S97-G101 PolarHBondContact O-N 3.05Å
102R97.6Very high97.1Very high135 Ų13544.7 Ų44.751%0.50923%0.234SC..BIsolated β-bridgetrans-87125.5-177.2-169.5177.566.3-151.4-1.3110.5G95 H105 N125G95-R102 WeakPolarHBondContact O-CG 3.4Å; R102-H105 WeakPolarHBondContact CD-NE2 3.47Å; R102-H105 WeakPolarHBondContact CG-NE2 3.42Å; R102-N125 WeakPolarHBondContact CD-OD1 3.3Å; R102-N125 PolarHBondContact NE-OD1 3.35Å
103A97.3Very high97.1Very high4 Ų446.1 Ų46.13%0.03324%0.239CC..  trans-67.7163.9171.100000112Y27 L29 G79 H105Y27-A103 HydrophobicContact CE2-CB 4.41Å; Y27-A103 WeakPolarHBondContact OH-CB 3.2Å; L29-A103 HydrophobicContact CB-CB 3.92Å; L29-A103 HydrophobicContact CD2-CB 4.38Å; G79-A103 PolarHBondContact O-N 3.47Å; G79-A103 VanDerWaalsContact O-N 3.09Å; A103-H105 PolarHBondContact O-N 3.24Å
104N97.4Very high97Very high72 Ų7253.2 Ų53.239%0.38527%0.272SS..  trans-7194.8163.6-170-13.4000109.7A106 E107 T108N104-A106 VanDerWaalsContact C-N 3.25Å; N104-A106 PolarHBondContact O-N 3.22Å; N104-A106 WeakPolarHBondContact OD1-CB 3.37Å; N104-A106 PolarHBondContact OD1-N 3.06Å; N104-E107 HydrophobicContact CB-CB 4.21Å; N104-E107 HydrophobicContact CB-CG 4.29Å; N104-E107 WeakPolarHBondContact ND2-CG 3.32Å; N104-E107 PolarHBondContact ND2-OE1 3.38Å; N104-E107 PolarHBondContact O-N 3.09Å; N104-E107 PolarHBondContact OD1-N 2.95Å; N104-T108 PolarHBondContact O-N 3.28Å; N104-T108 VanDerWaalsContact O-N 3.09Å; N104-T108 PolarHBondContact O-OG1 3.14Å
105H97.4Very high97Very high1 Ų156.2 Ų56.21%0.00529%0.286CS..Hα-helixtrans-64.2-30.7-178.8-57.1-41.1000112.6Y27 V93 G95 R102 A103 T108 T109 W123 D124 N125Y27-H105 AromaticContact CE1-ND1 3.97Å; Y27-H105 AromaticContact CZ-ND1 3.83Å; Y27-H105 PolarHBondContact OH-ND1 3.23Å; V93-H105 HydrophobicContact CG1-CB 4.01Å; G95-H105 PolarHBondContact O-CE1 3.3Å; G95-H105 PolarHBondContact O-NE2 2.82Å; R102-H105 WeakPolarHBondContact CD-NE2 3.47Å; R102-H105 WeakPolarHBondContact CG-NE2 3.42Å; A103-H105 PolarHBondContact O-N 3.24Å; H105-T108 WeakPolarHBondContact O-CB 3.31Å; H105-T108 PolarHBondContact O-N 3.12Å; H105-T109 WeakPolarHBondContact O-CG2 3.39Å; H105-T109 PolarHBondContact O-N 2.73Å; H105-T109 PolarHBondContact O-OG1 2.86Å; H105-W123 HydrophobicContact CB-CB 3.77Å; H105-W123 HydrophobicContact CB-CD2 3.97Å; H105-W123 HydrophobicContact CB-CE3 3.78Å; H105-W123 HydrophobicContact CB-CG 3.99Å; H105-D124 PolarHBondContact CD2-O 3.1Å; H105-N125 PolarHBondContact CD2-OD1 3.27Å
106A97.3Very high97Very high30 Ų3057.7 Ų57.725%0.24829%0.292CS..Hα-helixtrans-59.9-50.9175.600000110.9N104 T108 T109 E110 W123N104-A106 VanDerWaalsContact C-N 3.25Å; N104-A106 PolarHBondContact O-N 3.22Å; N104-A106 WeakPolarHBondContact OD1-CB 3.37Å; N104-A106 PolarHBondContact OD1-N 3.06Å; A106-T108 VanDerWaalsContact C-N 3.28Å; A106-T108 PolarHBondContact O-N 2.97Å; A106-T109 PolarHBondContact O-N 3.42Å; A106-T109 VanDerWaalsContact O-N 3.1Å; A106-T109 PolarHBondContact O-OG1 2.98Å; A106-E110 PolarHBondContact O-N 2.81Å; A106-W123 HydrophobicContact CB-CZ2 3.8Å
107E96.7Very high96.9Very high73 Ų7357.3 Ų57.334%0.34131%0.309SS..Hα-helixtrans-62.2-35.3175.7-75.6174.3-152.300113.1N104 T109 E110 K111N104-E107 HydrophobicContact CB-CB 4.21Å; N104-E107 HydrophobicContact CB-CG 4.29Å; N104-E107 WeakPolarHBondContact ND2-CG 3.32Å; N104-E107 PolarHBondContact ND2-OE1 3.38Å; N104-E107 PolarHBondContact O-N 3.09Å; N104-E107 PolarHBondContact OD1-N 2.95Å; E107-T109 VanDerWaalsContact C-N 3.34Å; E107-E110 PolarHBondContact O-N 3.22Å; E107-K111 PolarHBondContact O-N 3.32Å
108T97.7Very high97Very high0 Ų061.8 Ų61.80%033%0.333CS..Hα-helixtrans-62-45.2174.1-55.20000110Y27 V46 V93 N104 H105 A106 K111 L112Y27-T108 HydrophobicContact CD2-CG2 4.06Å; Y27-T108 HydrophobicContact CE2-CG2 3.35Å; Y27-T108 WeakPolarHBondContact CE2-OG1 3.45Å; Y27-T108 PolarHBondContact OH-OG1 2.89Å; V46-T108 HydrophobicContact CG1-CG2 3.82Å; V46-T108 HydrophobicContact CG2-CG2 3.83Å; V93-T108 HydrophobicContact CG1-CG2 4.14Å; V93-T108 HydrophobicContact CG2-CG2 4.38Å; N104-T108 PolarHBondContact O-N 3.28Å; N104-T108 VanDerWaalsContact O-N 3.09Å; N104-T108 PolarHBondContact O-OG1 3.14Å; H105-T108 WeakPolarHBondContact O-CB 3.31Å; H105-T108 PolarHBondContact O-N 3.12Å; A106-T108 VanDerWaalsContact C-N 3.28Å; A106-T108 PolarHBondContact O-N 2.97Å; T108-K111 PolarHBondContact O-N 2.99Å; T108-L112 HydrophobicContact CG2-CD1 3.94Å; T108-L112 WeakPolarHBondContact O-CG 3.39Å; T108-L112 PolarHBondContact O-N 3.46Å
109T97.6Very high97.2Very high1 Ų158.1 Ų58.11%0.00631%0.311CS..Hα-helixtrans-67.1-34.7179.756.60000113.7V93 H105 A106 E107 L112 K113 V121 W123V93-T109 HydrophobicContact CB-CG2 4.14Å; V93-T109 HydrophobicContact CG2-CG2 3.69Å; H105-T109 WeakPolarHBondContact O-CG2 3.39Å; H105-T109 PolarHBondContact O-N 2.73Å; H105-T109 PolarHBondContact O-OG1 2.86Å; A106-T109 PolarHBondContact O-N 3.42Å; A106-T109 VanDerWaalsContact O-N 3.1Å; A106-T109 PolarHBondContact O-OG1 2.98Å; E107-T109 VanDerWaalsContact C-N 3.34Å; T109-L112 PolarHBondContact O-N 2.98Å; T109-K113 VanDerWaalsContact O-CG 3.27Å; T109-K113 WeakPolarHBondContact O-CG 3.46Å; T109-K113 PolarHBondContact O-N 3.05Å; T109-V121 HydrophobicContact CG2-CG1 3.71Å; T109-W123 HydrophobicContact CG2-CB 3.67Å; T109-W123 HydrophobicContact CG2-CG 4Å
110E97.8Very high97.4Very high100 Ų10059.7 Ų59.747%0.46730%0.3SS..Hα-helixtrans-61.7-45.9175.5-65.5-51119.700111.3A106 E107 L112 K113 E114A106-E110 PolarHBondContact O-N 2.81Å; E107-E110 PolarHBondContact O-N 3.22Å; E110-L112 VanDerWaalsContact C-N 3.3Å; E110-L112 PolarHBondContact O-N 3.09Å; E110-K113 PolarHBondContact O-N 2.8Å; E110-K113 IonicContact OE1-NZ 3.97Å; E110-K113 PolarHBondContact OE1-NZ 2.83Å; E110-E114 PolarHBondContact O-N 3.16Å; E110-E114 VanDerWaalsContact O-N 3.12Å
111K97.7Very high97.5Very high33 Ų3356.9 Ų56.914%0.14329%0.29CS..Hα-helixtrans-62-38.6175.1-65.6174.4177.968.90112.1V17 D44 V46 E107 T108 E114 K115V17-K111 HydrophobicContact CG2-CB 3.7Å; V17-K111 VanDerWaalsContact CG2-O 3.31Å; V17-K111 WeakPolarHBondContact CG2-O 3.22Å; D44-K111 VanDerWaalsContact CB-CE 3.44Å; D44-K111 WeakPolarHBondContact O-CE 3.41Å; V46-K111 HydrophobicContact CG2-CB 4.12Å; V46-K111 HydrophobicContact CG2-CD 3.83Å; E107-K111 PolarHBondContact O-N 3.32Å; T108-K111 PolarHBondContact O-N 2.99Å; K111-E114 PolarHBondContact O-N 2.85Å; K111-K115 PolarHBondContact O-N 2.87Å
112L98.1Very high97.5Very high0 Ų058 Ų580%029%0.291CS..Hα-helixtrans-65.2-41.3175.6-74.6162.9000111.7V17 I19 I82 I91 V93 T108 T109 E110 E114 K115 Y116 V121V17-L112 HydrophobicContact CG1-CD2 3.63Å; I19-L112 HydrophobicContact CD1-CD2 3.68Å; I82-L112 HydrophobicContact CD1-CD1 4.4Å; I91-L112 HydrophobicContact CD1-CD2 4.45Å; I91-L112 HydrophobicContact CG2-CD1 3.94Å; V93-L112 HydrophobicContact CG2-CD1 3.55Å; T108-L112 HydrophobicContact CG2-CD1 3.94Å; T108-L112 WeakPolarHBondContact O-CG 3.39Å; T108-L112 PolarHBondContact O-N 3.46Å; T109-L112 PolarHBondContact O-N 2.98Å; E110-L112 VanDerWaalsContact C-N 3.3Å; E110-L112 PolarHBondContact O-N 3.09Å; L112-E114 VanDerWaalsContact C-N 3.3Å; L112-E114 PolarHBondContact O-N 3.05Å; L112-K115 PolarHBondContact O-N 2.87Å; L112-Y116 HydrophobicContact CD2-CD2 4.15Å; L112-Y116 HydrophobicContact CD2-CE2 4.07Å; L112-Y116 WeakPolarHBondContact O-CB 3.42Å; L112-Y116 WeakPolarHBondContact O-CD2 3.33Å; L112-Y116 PolarHBondContact O-N 2.59Å; L112-V121 HydrophobicContact CB-CG1 3.9Å; L112-V121 HydrophobicContact CB-CG2 4.49Å; L112-V121 HydrophobicContact CD1-CG1 4.29Å
113K97.9Very high97.6Very high82 Ų8256.9 Ų56.936%0.35729%0.287SS..Hα-helixtrans-63.2-35.1176.9-71.9168.1-172169.20112.3T109 E110 K115 Y116 A117 V121T109-K113 VanDerWaalsContact O-CG 3.27Å; T109-K113 WeakPolarHBondContact O-CG 3.46Å; T109-K113 PolarHBondContact O-N 3.05Å; E110-K113 PolarHBondContact O-N 2.8Å; E110-K113 IonicContact OE1-NZ 3.97Å; E110-K113 PolarHBondContact OE1-NZ 2.83Å; K113-K115 VanDerWaalsContact C-N 3.33Å; K113-K115 PolarHBondContact O-N 3.43Å; K113-Y116 CarbonylContact O-C 3.49Å; K113-A117 VanDerWaalsContact O-CA 3.22Å; K113-A117 WeakPolarHBondContact O-CA 3.49Å; K113-A117 PolarHBondContact O-N 3.44Å; K113-V121 HydrophobicContact CG-CB 3.81Å; K113-V121 HydrophobicContact CG-CG1 4.4Å; K113-V121 HydrophobicContact CG-CG2 3.93Å
114E96.9Very high97.5Very high149 Ų14959.2 Ų59.270%0.69630%0.299SS*.Hα-helixtrans-62.1-40174.3-69.6175.8-172.900112.2E110 K111 L112E110-E114 PolarHBondContact O-N 3.16Å; E110-E114 VanDerWaalsContact O-N 3.12Å; K111-E114 PolarHBondContact O-N 2.85Å; L112-E114 VanDerWaalsContact C-N 3.3Å; L112-E114 PolarHBondContact O-N 3.05Å
115K97.3Very high97.2Very high102 Ų10259.3 Ų59.344%0.44330%0.299SS..Hα-helixtrans-82.5-35.1179.3-173.7172.1-178.9-176.40113.4V17 K111 L112 K113V17-K115 HydrophobicContact CB-CB 4.38Å; V17-K115 HydrophobicContact CB-CD 3.71Å; V17-K115 HydrophobicContact CG1-CD 3.89Å; V17-K115 WeakPolarHBondContact O-CD 3.41Å; V17-K115 PolarHBondContact O-NZ 3.19Å; K111-K115 PolarHBondContact O-N 2.87Å; L112-K115 PolarHBondContact O-N 2.87Å; K113-K115 VanDerWaalsContact C-N 3.33Å; K113-K115 PolarHBondContact O-N 3.43Å
116Y97.1Very high96.6Very high31 Ų3166.4 Ų66.412%0.12233%0.332CS..  trans-11859.1-175.6-59.9-86.1000110.2V17 I19 H84 I91 L112 K113 D118 Y119V17-Y116 HydrophobicContact CG1-CE2 4.29Å; I19-Y116 HydrophobicContact CD1-CE2 3.94Å; I19-Y116 HydrophobicContact CG1-CE2 4.16Å; I19-Y116 WeakPolarHBondContact CG1-OH 3.23Å; H84-Y116 AromaticContact CE1-CE1 3.83Å; H84-Y116 AromaticContact CE1-CZ 3.98Å; I91-Y116 HydrophobicContact CD1-CD1 4.09Å; I91-Y116 HydrophobicContact CD1-CD2 3.63Å; I91-Y116 HydrophobicContact CD1-CE1 4.43Å; I91-Y116 HydrophobicContact CD1-CE2 4.02Å; I91-Y116 HydrophobicContact CD1-CG 3.69Å; L112-Y116 HydrophobicContact CD2-CD2 4.15Å; L112-Y116 HydrophobicContact CD2-CE2 4.07Å; L112-Y116 WeakPolarHBondContact O-CB 3.42Å; L112-Y116 WeakPolarHBondContact O-CD2 3.33Å; L112-Y116 PolarHBondContact O-N 2.59Å; K113-Y116 CarbonylContact O-C 3.49Å; Y116-D118 PolarHBondContact O-N 2.59Å; Y116-D118 VanDerWaalsContact O-N 3.12Å; Y116-Y119 HydrophobicContact CD1-CD1 4.46Å; Y116-Y119 HydrophobicContact CD1-CD2 4.17Å; Y116-Y119 HydrophobicContact CD1-CE1 4.35Å; Y116-Y119 HydrophobicContact CD1-CE2 4.06Å; Y116-Y119 HydrophobicContact CD1-CG 4.39Å; Y116-Y119 HydrophobicContact CG-CG 4.48Å; Y116-Y119 WeakPolarHBondContact O-CB 3.43Å; Y116-Y119 PolarHBondContact O-N 3.04Å
117A96.2Very high95.7Very high91 Ų9167.5 Ų67.575%0.75235%0.346SS*.THydrogen-bonded Turntrans-62.2-21.5-172.200000114.4K113K113-A117 VanDerWaalsContact O-CA 3.22Å; K113-A117 WeakPolarHBondContact O-CA 3.49Å; K113-A117 PolarHBondContact O-N 3.44Å
118D97.1Very high94.3Very high96 Ų9668.6 Ų68.651%0.51335%0.348SS..THydrogen-bonded Turntrans-96.66.5177.368.4-41.7000113.7K89 Y116K89-D118 WeakPolarHBondContact CD-OD2 3.27Å; K89-D118 WeakPolarHBondContact CE-OD2 3.43Å; K89-D118 IonicContact NZ-OD2 3.43Å; K89-D118 PolarHBondContact NZ-OD2 3.43Å; Y116-D118 PolarHBondContact O-N 2.59Å; Y116-D118 VanDerWaalsContact O-N 3.12Å
119Y98.3Very high94.1Very high45 Ų4572.1 Ų72.118%0.17637%0.366CS..SBendtrans-98.1148.8177.8-79.1-130000111.9H84 P86 K89 I91 Y116 V121H84-Y119 AromaticContact CD2-CE1 3.79Å; H84-Y119 AromaticContact NE2-CE1 3.35Å; H84-Y119 VanDerWaalsContact NE2-CE1 3.35Å; H84-Y119 WeakPolarHBondContact NE2-CE1 3.36Å; H84-Y119 AromaticContact NE2-CZ 3.94Å; P86-Y119 WeakPolarHBondContact CA-OH 3.4Å; P86-Y119 WeakPolarHBondContact CB-OH 3.48Å; K89-Y119 HydrophobicContact CB-CD1 4.14Å; K89-Y119 HydrophobicContact CB-CD2 3.88Å; K89-Y119 HydrophobicContact CB-CE1 4.32Å; K89-Y119 HydrophobicContact CB-CE2 4.06Å; K89-Y119 HydrophobicContact CB-CG 3.91Å; K89-Y119 HydrophobicContact CD-CD2 4.49Å; K89-Y119 HydrophobicContact CD-CE2 4.43Å; K89-Y119 HydrophobicContact CG-CD2 4.26Å; K89-Y119 HydrophobicContact CG-CE2 4.02Å; K89-Y119 CarbonylContact O-C 3.54Å; K89-Y119 VanDerWaalsContact O-CA 3.23Å; K89-Y119 WeakPolarHBondContact O-CA 3.37Å; K89-Y119 WeakPolarHBondContact O-CB 3.45Å; I91-Y119 HydrophobicContact CD1-CD1 3.77Å; I91-Y119 HydrophobicContact CD1-CE1 4.26Å; I91-Y119 HydrophobicContact CD1-CG 4.46Å; I91-Y119 HydrophobicContact CG1-CD1 3.84Å; I91-Y119 HydrophobicContact CG1-CE1 4.32Å; Y116-Y119 HydrophobicContact CD1-CD1 4.46Å; Y116-Y119 HydrophobicContact CD1-CD2 4.17Å; Y116-Y119 HydrophobicContact CD1-CE1 4.35Å; Y116-Y119 HydrophobicContact CD1-CE2 4.06Å; Y116-Y119 HydrophobicContact CD1-CG 4.39Å; Y116-Y119 HydrophobicContact CG-CG 4.48Å; Y116-Y119 WeakPolarHBondContact O-CB 3.43Å; Y116-Y119 PolarHBondContact O-N 3.04Å; Y119-V121 PolarHBondContact O-N 2.76Å
120E98.4Very high93.9Very high102 Ų10275.8 Ų75.848%0.47739%0.385SS..EExtended strand (participates in β ladder)trans-79.4105.5161.1-176.9-169.3133.100108.5K89 K90 I91 T122K89-E120 PolarHBondContact O-N 3.05Å; K90-E120 WeakPolarHBondContact CA-O 3.43Å; K90-E120 WeakPolarHBondContact CE-OE2 3.36Å; K90-E120 HydrophobicContact CG-CB 4.14Å; K90-E120 IonicContact NZ-OE1 2.69Å; K90-E120 PolarHBondContact NZ-OE1 3.09Å; K90-E120 IonicContact NZ-OE2 3.86Å; K90-E120 PolarHBondContact NZ-OE2 2.8Å; I91-E120 PolarHBondContact N-O 3.33Å; E120-T122 HydrophobicContact CG-CG2 4.26Å
121V98.4Very high93.7Very high15 Ų1574.4 Ų74.49%0.09138%0.38CS..EExtended strand (participates in β ladder)trans-105.5119.1179-171.90000109.6I91 T109 L112 K113 Y119I91-V121 HydrophobicContact CB-CG1 4.34Å; I91-V121 HydrophobicContact CB-CG2 4.35Å; I91-V121 HydrophobicContact CG2-CG1 4.28Å; I91-V121 WeakPolarHBondContact O-CA 3.29Å; T109-V121 HydrophobicContact CG2-CG1 3.71Å; L112-V121 HydrophobicContact CB-CG1 3.9Å; L112-V121 HydrophobicContact CB-CG2 4.49Å; L112-V121 HydrophobicContact CD1-CG1 4.29Å; K113-V121 HydrophobicContact CG-CB 3.81Å; K113-V121 HydrophobicContact CG-CG1 4.4Å; K113-V121 HydrophobicContact CG-CG2 3.93Å; Y119-V121 PolarHBondContact O-N 2.76Å
122T98.3Very high93.5Very high56 Ų5676.9 Ų76.934%0.34439%0.394SS..EExtended strand (participates in β ladder)trans-126.5162-178.356.20000111.6I91 H92 V93 E120I91-T122 PolarHBondContact O-N 3.35Å; H92-T122 WeakPolarHBondContact CA-O 3.38Å; H92-T122 PolarHBondContact ND1-OG1 3.16Å; V93-T122 PolarHBondContact N-O 2.77Å; E120-T122 HydrophobicContact CG-CG2 4.26Å
123W98.2Very high93.2Very high112 Ų11281.7 Ų81.742%0.42442%0.419SS..EExtended strand (participates in β ladder)trans-145.9157.1171.566.9-86.6000112.5V93 H105 A106 T109V93-W123 HydrophobicContact CB-CB 4.06Å; V93-W123 WeakPolarHBondContact O-CA 3.32Å; V93-W123 WeakPolarHBondContact O-CB 3.02Å; H105-W123 HydrophobicContact CB-CB 3.77Å; H105-W123 HydrophobicContact CB-CD2 3.97Å; H105-W123 HydrophobicContact CB-CE3 3.78Å; H105-W123 HydrophobicContact CB-CG 3.99Å; A106-W123 HydrophobicContact CB-CZ2 3.8Å; T109-W123 HydrophobicContact CG2-CB 3.67Å; T109-W123 HydrophobicContact CG2-CG 4Å
124D95.1Very high92.9Very high52 Ų5281.7 Ų81.728%0.27842%0.423SS..  trans-145.7174.2162.566.567.1000110.6H92 V93 H105 E126H92-D124 IonicContact CE1-OD2 3.08Å; H92-D124 PolarHBondContact CE1-OD2 2.85Å; H92-D124 IonicContact NE2-OD2 3.79Å; H92-D124 PolarHBondContact NE2-OD2 3.39Å; V93-D124 PolarHBondContact O-N 3.12Å; V93-D124 VanDerWaalsContact O-N 3.12Å; H105-D124 PolarHBondContact CD2-O 3.1Å; D124-E126 WeakPolarHBondContact OD1-CA 3.3Å; D124-E126 WeakPolarHBondContact OD1-CB 3.14Å; D124-E126 PolarHBondContact OD1-N 3.27Å
125N91Very high92.6Very high74 Ų7476.9 Ų76.940%0.39640%0.403SS..SBendtrans-102.310.5-177.9-80.5-29.6000112.6R102 H105R102-N125 WeakPolarHBondContact CD-OD1 3.3Å; R102-N125 PolarHBondContact NE-OD1 3.35Å; H105-N125 PolarHBondContact CD2-OD1 3.27Å
126E85.3Confident92.2Very high150 Ų15074.9 Ų74.970%0.70140%0.4SS*.  trans-100169.8-174.1-56-170.4166.500111.1G95 D124G95-E126 PolarHBondContact N-O 3.1Å; D124-E126 WeakPolarHBondContact OD1-CA 3.3Å; D124-E126 WeakPolarHBondContact OD1-CB 3.14Å; D124-E126 PolarHBondContact OD1-N 3.27Å
127G79.3Confident91.8Very high53 Ų5378.6 Ų78.655%0.54642%0.423SS..  trans76.1-177.4175.900000115.5G95G95-G127 WeakPolarHBondContact CA-O 3.43Å
128Y66.6Low91.4Very high97 Ų9777.5 Ų77.538%0.3839%0.393SS..  trans-133.70173.2-177.9-112.9000110.3R81 Y96 L98R81-Y128 WeakPolarHBondContact CD-OXT 3.22Å; R81-Y128 WeakPolarHBondContact CG-OXT 3.45Å; R81-Y128 PolarHBondContact NE-OXT 2.93Å; R81-Y128 VanDerWaalsContact NH1-C 3.32Å; R81-Y128 PolarHBondContact NH1-O 3.06Å; R81-Y128 PolarHBondContact NH1-OXT 2.94Å; R81-Y128 PolarHBondContact NH2-OXT 2.9Å; Y96-Y128 HydrophobicContact CD1-CD2 4.16Å; Y96-Y128 AromaticContact CE1-CD2 3.67Å; Y96-Y128 HydrophobicContact CE1-CD2 3.67Å; Y96-Y128 HydrophobicContact CE1-CE2 4.42Å; Y96-Y128 AromaticContact CZ-CD2 3.86Å; L98-Y128 HydrophobicContact CD1-CE2 4.41Å; L98-Y128 VanDerWaalsContact CD1-OH 3.27Å; L98-Y128 WeakPolarHBondContact CD1-OH 3.23Å; L98-Y128 HydrophobicContact CD2-CE2 4.25Å; L98-Y128 HydrophobicContact CG-CE2 3.99Å

Retrieved 128 of 128 residues in 103.4 ms (Link to these results)

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