A0A077Z9G5_TRITR Loading...

NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 2

Accessory subunit of the mitochondrial membrane respiratory chain NADH dehydrogenase (Complex I), that is believed not to be involved in catalysis. Complex I functions in the transfer of electrons from NADH to the respiratory chain. The immediate electron acceptor for the enzyme is believed to be ubiquinone.

AlphaFold DB , UniProt , Accession A0A077Z9G5, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 162 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
1M48.1Very low81.1Confident236 Ų23675.6 Ų75.6100%1.16343%0.434SS*.  0116.30-69.3-179.5177.300108K3M1-K3 PolarHBondContact O-N 2.72Å
2S62.5Low82.1Confident43 Ų4378.3 Ų78.330%0.30144%0.437SS..PPolyproline II helixtrans-70.1117.5176.744.30000107.9L83S2-L83 VanDerWaalsContact CB-CD2 3.4Å; S2-L83 WeakPolarHBondContact OG-CD2 3.22Å
3K79.5Confident83.2Confident174 Ų17474.4 Ų74.476%0.75741%0.413SS*.PPolyproline II helixtrans-84134.7-177.1-70.7-177178.9-1790108.9M1 V5M1-K3 PolarHBondContact O-N 2.72Å; K3-V5 PolarHBondContact O-N 3.43Å
4I83.9Confident84.1Confident6 Ų669.1 Ų69.13%0.03138%0.383CS..PPolyproline II helixtrans-58.5135.3167.2-56.1178000108.1H35 D38 L39 K42 L83I4-H35 HydrophobicContact CD1-CB 3.69Å; I4-H35 VanDerWaalsContact CD1-O 3.26Å; I4-H35 WeakPolarHBondContact CD1-O 3.42Å; I4-D38 HydrophobicContact CD1-CB 3.44Å; I4-D38 VanDerWaalsContact CD1-CB 3.44Å; I4-D38 HydrophobicContact CG1-CB 4.42Å; I4-L39 HydrophobicContact CD1-CB 4.15Å; I4-L39 HydrophobicContact CD1-CD1 4.41Å; I4-L39 HydrophobicContact CG2-CD1 3.61Å; I4-K42 HydrophobicContact CB-CD 3.94Å; I4-K42 HydrophobicContact CG2-CD 3.93Å; I4-K42 WeakPolarHBondContact O-CD 3.39Å; I4-K42 WeakPolarHBondContact O-CE 3.33Å; I4-K42 PolarHBondContact O-NZ 3.48Å; I4-L83 HydrophobicContact CG1-CD1 3.6Å
5V84.4Confident84.9Confident80 Ų8068.1 Ų68.149%0.48537%0.371SS..  trans-119.5158.9172.8-79.70000110K3 H87K3-V5 PolarHBondContact O-N 3.43Å; V5-H87 WeakPolarHBondContact CG2-CE1 3.42Å; V5-H87 WeakPolarHBondContact CG2-ND1 3.27Å
6G88.5Confident85.7Confident49 Ų4963.9 Ų63.951%0.50535%0.348SS..  trans-66.2133172.200000111.1N43G6-N43 VanDerWaalsContact CA-OD1 3.32Å; G6-N43 WeakPolarHBondContact CA-OD1 3.34Å
7F87.9Confident86.3Confident19 Ų1962.5 Ų62.58%0.08334%0.34CS..  trans-85-11.4-178.9-63.1-62.7000114L11 L39 N43 L46 L86 H87 V90F7-L11 HydrophobicContact CB-CB 4.23Å; F7-L11 HydrophobicContact CB-CD2 3.74Å; F7-L11 HydrophobicContact CD2-CD2 3.72Å; F7-L11 HydrophobicContact CE2-CD2 4.47Å; F7-L11 HydrophobicContact CG-CD2 3.77Å; F7-L39 HydrophobicContact CE2-CD1 3.63Å; F7-L39 HydrophobicContact CZ-CD1 4.18Å; F7-N43 PolarHBondContact N-OD1 3.22Å; F7-L46 HydrophobicContact CD2-CD2 3.98Å; F7-L86 HydrophobicContact CE1-CG 4.29Å; F7-L86 HydrophobicContact CE2-CD2 4.27Å; F7-L86 HydrophobicContact CZ-CD1 4.41Å; F7-L86 HydrophobicContact CZ-CD2 3.68Å; F7-L86 HydrophobicContact CZ-CG 3.74Å; F7-H87 AromaticContact CE1-CE1 3.58Å; F7-H87 AromaticContact CE1-ND1 3.47Å; F7-H87 WeakPolarHBondContact CE1-ND1 3.44Å; F7-H87 AromaticContact CZ-CE1 3.9Å; F7-V90 HydrophobicContact CB-CG1 4.09Å; F7-V90 HydrophobicContact CD1-CB 3.91Å; F7-V90 HydrophobicContact CD1-CG1 3.57Å; F7-V90 HydrophobicContact CD1-CG2 4Å; F7-V90 HydrophobicContact CE1-CB 4.17Å; F7-V90 HydrophobicContact CE1-CG1 4.33Å; F7-V90 HydrophobicContact CE1-CG2 4.04Å; F7-V90 HydrophobicContact CG-CG1 4.09Å
8G86.9Confident86.9Confident43 Ų4359.2 Ų59.244%0.44332%0.322SS..  trans74.9177-17800000114K10G8-K10 PolarHBondContact O-N 3.45Å; G8-K10 VanDerWaalsContact O-N 3.13Å
9P88Confident87.4Confident95 Ų9556.2 Ų56.262%0.61731%0.306SS*.THydrogen-bonded Turntrans-74.6-7.6-165.629.7-37.3000114.7K12P9-K12 VanDerWaalsContact O-CE 3.3Å; P9-K12 WeakPolarHBondContact O-CE 3.38Å; P9-K12 PolarHBondContact O-NZ 2.94Å
10K89.5Confident87.7Confident80 Ų8058.3 Ų58.335%0.34831%0.313SS..THydrogen-bonded Turntrans-75.6-29.8-177.8-70.6-177.5176.4-179.20112.6G8 F64 E65 I94G8-K10 PolarHBondContact O-N 3.45Å; G8-K10 VanDerWaalsContact O-N 3.13Å; K10-F64 CarbonylContact O-C 3.55Å; K10-F64 VanDerWaalsContact O-CA 3.23Å; K10-F64 WeakPolarHBondContact O-CA 3.49Å; K10-E65 PolarHBondContact O-N 2.77Å; K10-I94 HydrophobicContact CB-CG1 4.26Å; K10-I94 HydrophobicContact CD-CG1 4.25Å; K10-I94 HydrophobicContact CD-CG2 3.74Å
11L92.7Very high88.1Confident7 Ų761 Ų614%0.03733%0.332CS..EExtended strand (participates in β ladder)trans-83.8121.4173.1-177.162.6000108F7 L46 A62 F64 V90F7-L11 HydrophobicContact CB-CB 4.23Å; F7-L11 HydrophobicContact CB-CD2 3.74Å; F7-L11 HydrophobicContact CD2-CD2 3.72Å; F7-L11 HydrophobicContact CE2-CD2 4.47Å; F7-L11 HydrophobicContact CG-CD2 3.77Å; L11-L46 HydrophobicContact CB-CD1 4.37Å; L11-L46 HydrophobicContact CD2-CD1 4.05Å; L11-L46 HydrophobicContact CD2-CD2 3.81Å; L11-L46 HydrophobicContact CG-CD1 3.71Å; L11-L46 HydrophobicContact CG-CD2 4.41Å; L11-A62 HydrophobicContact CD1-CB 3.68Å; L11-F64 HydrophobicContact CB-CD1 4.46Å; L11-F64 HydrophobicContact CB-CE1 4.26Å; L11-F64 HydrophobicContact CD1-CD1 4.26Å; L11-F64 HydrophobicContact CD1-CE1 3.86Å; L11-F64 HydrophobicContact CD1-CE2 4.32Å; L11-F64 HydrophobicContact CD1-CZ 3.87Å; L11-V90 HydrophobicContact CD2-CG1 4.36Å; L11-V90 HydrophobicContact CD2-CG2 4.04Å
12K93.8Very high90.2Very high108 Ų10851.8 Ų51.847%0.4729%0.291SS..EExtended strand (participates in β ladder)trans-101.3-31-176-63.7-52-169.7-170.70113P9 R63P9-K12 VanDerWaalsContact O-CE 3.3Å; P9-K12 WeakPolarHBondContact O-CE 3.38Å; P9-K12 PolarHBondContact O-NZ 2.94Å; K12-R63 PolarHBondContact N-O 3.49Å
13E95.4Very high91.8Very high27 Ų2757.6 Ų57.613%0.12631%0.313CS..EExtended strand (participates in β ladder)trans-152.8138.8-177.2-165.3-172.8131.500110.3R15 T47 L49 R63E13-R15 HydrophobicContact CG-CG 4.18Å; E13-R15 WeakPolarHBondContact OE1-CD 3.44Å; E13-R15 WeakPolarHBondContact OE1-CG 3.25Å; E13-R15 IonicContact OE1-CZ 3.72Å; E13-R15 IonicContact OE1-NE 2.69Å; E13-R15 IonicContact OE1-NH1 3.62Å; E13-R15 PolarHBondContact OE1-NH1 3.38Å; E13-R15 IonicContact OE2-NH1 3.34Å; E13-T47 WeakPolarHBondContact CA-O 3.44Å; E13-T47 HydrophobicContact CG-CG2 4.29Å; E13-L49 HydrophobicContact CG-CD1 4.43Å; E13-R63 HydrophobicContact CB-CB 4.07Å; E13-R63 PolarHBondContact N-O 3.09Å; E13-R63 PolarHBondContact O-N 2.97Å; E13-R63 IonicContact OE2-NH1 3.54Å; E13-R63 PolarHBondContact OE2-NH1 3.08Å
14L96Very high92.5Very high0 Ų050.3 Ų50.30%029%0.286CS..EExtended strand (participates in β ladder)trans-117.6123.6169.2-167.376.4000108.5I16 L39 L46 T47 I48 L49 I60 Y61 A62 L86L14-I16 HydrophobicContact CD2-CG1 4.47Å; L14-L39 HydrophobicContact CD2-CD2 3.86Å; L14-L46 HydrophobicContact CB-CD2 4.42Å; L14-T47 PolarHBondContact N-O 3.16Å; L14-I48 HydrophobicContact CB-CG1 4.44Å; L14-I48 HydrophobicContact CD2-CG2 4.45Å; L14-I48 CarbonylContact O-C 3.59Å; L14-I48 WeakPolarHBondContact O-CA 3.43Å; L14-L49 PolarHBondContact O-N 2.81Å; L14-I60 HydrophobicContact CD1-CG2 3.59Å; L14-I60 HydrophobicContact CD2-CG2 4.5Å; L14-I60 HydrophobicContact CG-CG2 4.01Å; L14-Y61 CarbonylContact C-O 3.56Å; L14-Y61 WeakPolarHBondContact CA-O 3.05Å; L14-Y61 WeakPolarHBondContact CD1-O 3.35Å; L14-A62 HydrophobicContact CD1-CB 4.16Å; L14-L86 HydrophobicContact CD1-CD1 3.63Å; L14-L86 HydrophobicContact CD2-CD1 4.21Å; L14-L86 HydrophobicContact CD2-CD2 4.37Å
15R96.9Very high93Very high54 Ų5450 Ų5020%0.20428%0.284CS..EExtended strand (participates in β ladder)trans-114.6122.5173.5-51.3-173.6-77.8-97.75.8110.5E13 L49 I60 Y61 E69E13-R15 HydrophobicContact CG-CG 4.18Å; E13-R15 WeakPolarHBondContact OE1-CD 3.44Å; E13-R15 WeakPolarHBondContact OE1-CG 3.25Å; E13-R15 IonicContact OE1-CZ 3.72Å; E13-R15 IonicContact OE1-NE 2.69Å; E13-R15 IonicContact OE1-NH1 3.62Å; E13-R15 PolarHBondContact OE1-NH1 3.38Å; E13-R15 IonicContact OE2-NH1 3.34Å; R15-L49 CarbonylContact C-O 3.19Å; R15-L49 WeakPolarHBondContact CA-O 3.13Å; R15-L49 HydrophobicContact CG-CB 4.19Å; R15-L49 HydrophobicContact CG-CD1 4.13Å; R15-I60 CarbonylContact O-C 3.54Å; R15-I60 WeakPolarHBondContact O-CA 3.39Å; R15-Y61 PolarHBondContact N-O 3.37Å; R15-Y61 PolarHBondContact O-N 3.32Å; R15-E69 IonicContact CZ-OE2 2.71Å; R15-E69 IonicContact NH1-OE2 3.72Å; R15-E69 IonicContact NH2-OE1 3.42Å; R15-E69 PolarHBondContact NH2-OE1 3.25Å; R15-E69 IonicContact NH2-OE2 3.66Å; R15-E69 PolarHBondContact NH2-OE2 3.42Å
16I96.7Very high93.6Very high1 Ų150.4 Ų50.41%0.00528%0.284CS..EExtended strand (participates in β ladder)trans-102.3113.1175.9-57176000107L14 L18 I28 F31 V32 I48 L49 V50 R51 I60L14-I16 HydrophobicContact CD2-CG1 4.47Å; I16-L18 HydrophobicContact CG2-CD2 4.19Å; I16-I28 HydrophobicContact CG2-CD1 3.88Å; I16-I28 HydrophobicContact CG2-CG1 3.7Å; I16-F31 HydrophobicContact CD1-CE1 4.39Å; I16-V32 HydrophobicContact CD1-CG2 4.03Å; I16-V32 HydrophobicContact CG2-CG2 4.05Å; I16-I48 HydrophobicContact CD1-CG2 4.47Å; I16-L49 PolarHBondContact N-O 2.89Å; I16-V50 HydrophobicContact CD1-CG2 4.45Å; I16-R51 PolarHBondContact O-N 3.25Å; I16-I60 HydrophobicContact CG1-CG1 4.49Å
17I96.7Very high93.9Very high41 Ų4148.5 Ų48.521%0.2126%0.264CS..EExtended strand (participates in β ladder)trans-103.8121.3175.7-53.7-171.5000107.5R51 V56 P58 K59 Y61I17-R51 WeakPolarHBondContact CA-O 3.44Å; I17-R51 HydrophobicContact CG1-CB 4.46Å; I17-V56 HydrophobicContact CG2-CG2 3.93Å; I17-P58 CarbonylContact O-C 3.34Å; I17-P58 VanDerWaalsContact O-CA 3.24Å; I17-P58 WeakPolarHBondContact O-CA 2.95Å; I17-K59 PolarHBondContact N-O 3.07Å; I17-K59 PolarHBondContact O-N 2.91Å; I17-Y61 HydrophobicContact CD1-CD2 3.81Å; I17-Y61 HydrophobicContact CD1-CE2 3.46Å; I17-Y61 VanDerWaalsContact CD1-CE2 3.46Å; I17-Y61 HydrophobicContact CG1-CD2 4.11Å; I17-Y61 HydrophobicContact CG1-CE2 4.11Å
18L96.6Very high94.3Very high3 Ų347.6 Ų47.62%0.01626%0.26CS..EExtended strand (participates in β ladder)trans-139.5156.2-177.168.888.5000111.9I16 I28 R29 V32 V50 R51 E52 C53I16-L18 HydrophobicContact CG2-CD2 4.19Å; L18-I28 HydrophobicContact CB-CG1 4.47Å; L18-I28 HydrophobicContact CB-CG2 3.67Å; L18-R29 HydrophobicContact CD1-CG 3.94Å; L18-V32 HydrophobicContact CD2-CG2 4.11Å; L18-V50 HydrophobicContact CD2-CG1 3.86Å; L18-R51 PolarHBondContact N-O 3.41Å; L18-E52 HydrophobicContact CD1-CG 4.02Å; L18-E52 HydrophobicContact CG-CG 4.42Å; L18-E52 CarbonylContact O-C 3.47Å; L18-E52 WeakPolarHBondContact O-CA 3.5Å; L18-C53 PolarHBondContact O-N 3.38Å
19C96.6Very high94.8Very high2 Ų248.6 Ų48.61%0.01425%0.251CS..  trans-97.4132.4168.6-177.30000110.6T21 S22 S25 R29 C53 G55 V56C19-T21 VanDerWaalsContact C-N 3.29Å; C19-T21 PolarHBondContact O-N 3.2Å; C19-S22 VanDerWaalsContact SG-CB 3.53Å; C19-S22 PolarHBondContact SG-N 2.73Å; C19-S22 VanDerWaalsContact SG-N 3.4Å; C19-S25 WeakPolarHBondContact CB-OG 3.26Å; C19-S25 PolarHBondContact N-OG 3.17Å; C19-S25 VanDerWaalsContact N-OG 3.09Å; C19-S25 WeakPolarHBondContact O-CB 3.32Å; C19-R29 PolarHBondContact O-NH1 3.18Å; C19-C53 WeakPolarHBondContact CA-O 3.43Å; C19-C53 WeakPolarHBondContact CB-O 3.16Å; C19-G55 PolarHBondContact SG-N 2.87Å; C19-G55 VanDerWaalsContact SG-N 3.4Å; C19-V56 HydrophobicContact CB-CG2 4.19Å
20Q94.1Very high95.1Very high97 Ų9746.4 Ų46.445%0.45324%0.235SC..SBendtrans-65.2-34-178.4-68.2171-22.100112.1R29 E52Q20-R29 WeakPolarHBondContact O-CD 3.3Å; Q20-R29 PolarHBondContact O-NE 2.86Å; Q20-R29 PolarHBondContact O-NH1 3.47Å; Q20-E52 HydrophobicContact CG-CB 3.89Å; Q20-E52 HydrophobicContact CG-CG 4.2Å; Q20-E52 PolarHBondContact NE2-OE2 3.21Å
21T94.7Very high95.4Very high116 Ų11642.7 Ų42.771%0.71222%0.219SC*.SBendtrans-113.2-25.4-169.255.80000114.3C19 E23C19-T21 VanDerWaalsContact C-N 3.29Å; C19-T21 PolarHBondContact O-N 3.2Å; T21-E23 PolarHBondContact O-N 3.4Å
22S93.8Very high95.5Very high42 Ų4243.7 Ų43.729%0.29423%0.226SC..  trans-65.1136.4-176179.50000111.8C19 A24 S25 R29C19-S22 VanDerWaalsContact SG-CB 3.53Å; C19-S22 PolarHBondContact SG-N 2.73Å; C19-S22 VanDerWaalsContact SG-N 3.4Å; S22-A24 PolarHBondContact O-N 2.81Å; S22-A24 PolarHBondContact OG-N 3.17Å; S22-S25 PolarHBondContact O-N 2.87Å; S22-S25 VanDerWaalsContact O-N 3.09Å; S22-R29 PolarHBondContact O-NH1 3.24Å; S22-R29 PolarHBondContact O-NH2 2.96Å
23E94.3Very high95.5Very high165 Ų16543.6 Ų43.677%0.77124%0.239SC*.G310 helixtrans-57.9-37.5173.9-171.2177.3-17800111.9T21 S25 N26T21-E23 PolarHBondContact O-N 3.4Å; E23-S25 PolarHBondContact O-N 3.05Å; E23-S25 VanDerWaalsContact O-N 3.08Å; E23-N26 WeakPolarHBondContact O-CB 3.43Å; E23-N26 PolarHBondContact O-N 3.33Å
24A94.8Very high95.5Very high22 Ų2248 Ų4818%0.18226%0.259CS..G310 helixtrans-59.4-26.717800000113.6S22 P58 N76S22-A24 PolarHBondContact O-N 2.81Å; S22-A24 PolarHBondContact OG-N 3.17Å; A24-P58 WeakPolarHBondContact O-CG 3.35Å; A24-N76 VanDerWaalsContact CA-OD1 3.29Å; A24-N76 WeakPolarHBondContact CA-OD1 3.18Å; A24-N76 PolarHBondContact O-N 3.02Å
25S95.6Very high95.3Very high0 Ų049.7 Ų49.70%027%0.267CS..G310 helixtrans-93.16.3178.3-63.50000113.7C19 S22 E23 G27 I28 R29 P58C19-S25 WeakPolarHBondContact CB-OG 3.26Å; C19-S25 PolarHBondContact N-OG 3.17Å; C19-S25 VanDerWaalsContact N-OG 3.09Å; C19-S25 WeakPolarHBondContact O-CB 3.32Å; S22-S25 PolarHBondContact O-N 2.87Å; S22-S25 VanDerWaalsContact O-N 3.09Å; E23-S25 PolarHBondContact O-N 3.05Å; E23-S25 VanDerWaalsContact O-N 3.08Å; S25-G27 PolarHBondContact O-N 2.99Å; S25-I28 WeakPolarHBondContact O-CG2 3.34Å; S25-I28 PolarHBondContact O-N 3.49Å; S25-R29 WeakPolarHBondContact O-CG 3.46Å; S25-R29 PolarHBondContact O-N 3.06Å; S25-R29 VanDerWaalsContact O-N 3.09Å; S25-P58 WeakPolarHBondContact OG-CB 3.4Å; S25-P58 WeakPolarHBondContact OG-CG 3.12Å
26N95.6Very high95.2Very high87 Ų8750.2 Ų50.247%0.46527%0.269SS..Hα-helixtrans-60.2-50.8-175.9-166.934.5000112.6E23 I28 R29 T30E23-N26 WeakPolarHBondContact O-CB 3.43Å; E23-N26 PolarHBondContact O-N 3.33Å; N26-I28 PolarHBondContact O-N 3.43Å; N26-R29 VanDerWaalsContact CA-NH2 3.32Å; N26-R29 WeakPolarHBondContact O-CB 3.47Å; N26-R29 PolarHBondContact O-N 3.22Å; N26-R29 PolarHBondContact OD1-NH2 3.45Å; N26-T30 PolarHBondContact O-N 2.93Å; N26-T30 VanDerWaalsContact O-N 3.07Å; N26-T30 PolarHBondContact O-OG1 3.29Å
27G95.5Very high95Very high10 Ų1056.4 Ų56.410%0.10330%0.3CS..Hα-helixtrans-68-30.7-178.100000114.5S25 F31 L77S25-G27 PolarHBondContact O-N 2.99Å; G27-F31 WeakPolarHBondContact O-CB 3.49Å; G27-F31 PolarHBondContact O-N 3.4Å; G27-L77 VanDerWaalsContact CA-O 3.29Å; G27-L77 WeakPolarHBondContact CA-O 3.27Å
28I96.3Very high94.8Very high0 Ų058.1 Ų58.10%031%0.31CS..Hα-helixtrans-71.5-33.4173.8-16966.5000111.7I16 L18 S25 N26 F31 V32 P58 I60 V74 I82I16-I28 HydrophobicContact CG2-CD1 3.88Å; I16-I28 HydrophobicContact CG2-CG1 3.7Å; L18-I28 HydrophobicContact CB-CG1 4.47Å; L18-I28 HydrophobicContact CB-CG2 3.67Å; S25-I28 WeakPolarHBondContact O-CG2 3.34Å; S25-I28 PolarHBondContact O-N 3.49Å; N26-I28 PolarHBondContact O-N 3.43Å; I28-F31 HydrophobicContact CD1-CB 4.42Å; I28-F31 HydrophobicContact CD1-CD1 3.84Å; I28-F31 HydrophobicContact CD1-CG 4.41Å; I28-F31 PolarHBondContact O-N 2.88Å; I28-V32 WeakPolarHBondContact O-CG2 3.32Å; I28-V32 PolarHBondContact O-N 3.07Å; I28-P58 HydrophobicContact CG2-CB 3.75Å; I28-I60 HydrophobicContact CD1-CD1 3.86Å; I28-I60 HydrophobicContact CD1-CG1 4.15Å; I28-V74 HydrophobicContact CB-CG2 4.26Å; I28-V74 HydrophobicContact CD1-CG2 4.11Å; I28-V74 HydrophobicContact CG1-CG2 4.24Å; I28-I82 HydrophobicContact CB-CD1 3.95Å; I28-I82 HydrophobicContact CD1-CD1 3.98Å; I28-I82 HydrophobicContact CD1-CG2 3.81Å
29R96.2Very high94.6Very high64 Ų6458 Ų5824%0.24231%0.309CS..Hα-helixtrans-63.6-47.6172.7-72.4-171.8-56.3-97.44.6111L18 C19 Q20 S22 S25 N26 F31 V32 S33L18-R29 HydrophobicContact CD1-CG 3.94Å; C19-R29 PolarHBondContact O-NH1 3.18Å; Q20-R29 WeakPolarHBondContact O-CD 3.3Å; Q20-R29 PolarHBondContact O-NE 2.86Å; Q20-R29 PolarHBondContact O-NH1 3.47Å; S22-R29 PolarHBondContact O-NH1 3.24Å; S22-R29 PolarHBondContact O-NH2 2.96Å; S25-R29 WeakPolarHBondContact O-CG 3.46Å; S25-R29 PolarHBondContact O-N 3.06Å; S25-R29 VanDerWaalsContact O-N 3.09Å; N26-R29 VanDerWaalsContact CA-NH2 3.32Å; N26-R29 WeakPolarHBondContact O-CB 3.47Å; N26-R29 PolarHBondContact O-N 3.22Å; N26-R29 PolarHBondContact OD1-NH2 3.45Å; R29-F31 VanDerWaalsContact C-N 3.33Å; R29-F31 PolarHBondContact O-N 3.47Å; R29-V32 PolarHBondContact O-N 3.09Å; R29-S33 PolarHBondContact O-N 3.44Å
30T95.5Very high94.5Very high48 Ų4863.3 Ų63.329%0.29433%0.332SS..Hα-helixtrans-60.8-43175.2-53.50000111.3N26 V32 S33 E34 P79N26-T30 PolarHBondContact O-N 2.93Å; N26-T30 VanDerWaalsContact O-N 3.07Å; N26-T30 PolarHBondContact O-OG1 3.29Å; T30-V32 PolarHBondContact O-N 3.18Å; T30-S33 PolarHBondContact O-N 3.11Å; T30-E34 HydrophobicContact CG2-CG 4.26Å; T30-E34 VanDerWaalsContact CG2-OE1 3.27Å; T30-E34 WeakPolarHBondContact CG2-OE1 3.29Å; T30-E34 WeakPolarHBondContact O-CB 3.36Å; T30-E34 WeakPolarHBondContact O-CG 3.31Å; T30-E34 PolarHBondContact O-N 3.31Å; T30-P79 HydrophobicContact CG2-CG 3.65Å
31F95.4Very high94.4Very high2 Ų264.5 Ų64.51%0.00934%0.341CS..Hα-helixtrans-57.3-48174.8173.8-95.5000112.4I16 G27 I28 R29 E34 H35 P79 I82 L83 L86I16-F31 HydrophobicContact CD1-CE1 4.39Å; G27-F31 WeakPolarHBondContact O-CB 3.49Å; G27-F31 PolarHBondContact O-N 3.4Å; I28-F31 HydrophobicContact CD1-CB 4.42Å; I28-F31 HydrophobicContact CD1-CD1 3.84Å; I28-F31 HydrophobicContact CD1-CG 4.41Å; I28-F31 PolarHBondContact O-N 2.88Å; R29-F31 VanDerWaalsContact C-N 3.33Å; R29-F31 PolarHBondContact O-N 3.47Å; F31-E34 PolarHBondContact O-N 3.46Å; F31-H35 HydrophobicContact CD2-CB 4.1Å; F31-H35 HydrophobicContact CE2-CB 3.92Å; F31-H35 HydrophobicContact CZ-CB 4.29Å; F31-H35 VanDerWaalsContact O-CB 3.27Å; F31-H35 WeakPolarHBondContact O-CB 3.2Å; F31-H35 PolarHBondContact O-N 3.32Å; F31-P79 HydrophobicContact CB-CB 4.09Å; F31-P79 HydrophobicContact CD2-CB 4.46Å; F31-I82 HydrophobicContact CB-CD1 4.22Å; F31-I82 HydrophobicContact CB-CG2 4.43Å; F31-I82 HydrophobicContact CD1-CG2 4.01Å; F31-I82 HydrophobicContact CD2-CB 4.23Å; F31-I82 HydrophobicContact CD2-CG2 3.92Å; F31-I82 HydrophobicContact CE1-CG2 4.24Å; F31-I82 HydrophobicContact CE2-CG2 4.16Å; F31-I82 HydrophobicContact CG-CB 4.38Å; F31-I82 HydrophobicContact CG-CG2 3.84Å; F31-I82 HydrophobicContact CZ-CG2 4.32Å; F31-L83 HydrophobicContact CE2-CB 4Å; F31-L83 HydrophobicContact CE2-CD1 4.32Å; F31-L83 HydrophobicContact CE2-CG 4.41Å; F31-L86 HydrophobicContact CZ-CD2 4.17Å
32V95.4Very high94.4Very high28 Ų2863 Ų6317%0.1733%0.325CS..Hα-helixtrans-62.9-43.6177.6172.90000110.7I16 L18 I28 R29 T30 E34 Y36 V50I16-V32 HydrophobicContact CD1-CG2 4.03Å; I16-V32 HydrophobicContact CG2-CG2 4.05Å; L18-V32 HydrophobicContact CD2-CG2 4.11Å; I28-V32 WeakPolarHBondContact O-CG2 3.32Å; I28-V32 PolarHBondContact O-N 3.07Å; R29-V32 PolarHBondContact O-N 3.09Å; T30-V32 PolarHBondContact O-N 3.18Å; V32-E34 PolarHBondContact O-N 3Å; V32-Y36 HydrophobicContact CG1-CD2 4.44Å; V32-Y36 WeakPolarHBondContact O-CB 3.42Å; V32-Y36 PolarHBondContact O-N 3.49Å; V32-V50 HydrophobicContact CG1-CG1 4.49Å; V32-V50 HydrophobicContact CG1-CG2 4.29Å
33S94.1Very high94.3Very high106 Ų10661.6 Ų61.674%0.74131%0.314SS*.Hα-helixtrans-60.7-43.2178.9-172.30000112.9R29 T30R29-S33 PolarHBondContact O-N 3.44Å; T30-S33 PolarHBondContact O-N 3.11Å
34E94.1Very high94.2Very high119 Ų11959.1 Ų59.156%0.55631%0.312SS*.Hα-helixtrans-86.8-36.7-173.8-69.6174.9177.300113.7T30 F31 V32T30-E34 HydrophobicContact CG2-CG 4.26Å; T30-E34 VanDerWaalsContact CG2-OE1 3.27Å; T30-E34 WeakPolarHBondContact CG2-OE1 3.29Å; T30-E34 WeakPolarHBondContact O-CB 3.36Å; T30-E34 WeakPolarHBondContact O-CG 3.31Å; T30-E34 PolarHBondContact O-N 3.31Å; F31-E34 PolarHBondContact O-N 3.46Å; V32-E34 PolarHBondContact O-N 3Å
35H93.3Very high94.1Very high37 Ų3766.3 Ų66.317%0.17134%0.342CS..Hα-helixtrans-113.8-8-164.3-64.979.5000113.9I4 F31 M37 D38 L39I4-H35 HydrophobicContact CD1-CB 3.69Å; I4-H35 VanDerWaalsContact CD1-O 3.26Å; I4-H35 WeakPolarHBondContact CD1-O 3.42Å; F31-H35 HydrophobicContact CD2-CB 4.1Å; F31-H35 HydrophobicContact CE2-CB 3.92Å; F31-H35 HydrophobicContact CZ-CB 4.29Å; F31-H35 VanDerWaalsContact O-CB 3.27Å; F31-H35 WeakPolarHBondContact O-CB 3.2Å; F31-H35 PolarHBondContact O-N 3.32Å; H35-M37 PolarHBondContact O-N 2.84Å; H35-D38 PolarHBondContact O-N 2.97Å; H35-L39 VanDerWaalsContact O-CB 3.32Å; H35-L39 WeakPolarHBondContact O-CB 3.29Å; H35-L39 PolarHBondContact O-N 3.11Å
36Y93.1Very high94Very high64 Ų6467.3 Ų67.325%0.25135%0.348SS..Hα-helixtrans-63.2-40.6-175.2179.8-94000113.3V32 L39 K40 I48 V50V32-Y36 HydrophobicContact CG1-CD2 4.44Å; V32-Y36 WeakPolarHBondContact O-CB 3.42Å; V32-Y36 PolarHBondContact O-N 3.49Å; Y36-L39 WeakPolarHBondContact O-CB 3.32Å; Y36-L39 PolarHBondContact O-N 3.42Å; Y36-K40 HydrophobicContact CE1-CD 4.48Å; Y36-K40 PolarHBondContact O-N 3.02Å; Y36-I48 HydrophobicContact CD2-CG2 4.28Å; Y36-I48 HydrophobicContact CE2-CB 4.32Å; Y36-I48 HydrophobicContact CE2-CG2 3.73Å; Y36-V50 HydrophobicContact CD2-CG2 4.1Å; Y36-V50 HydrophobicContact CE2-CG2 3.78Å
37M92.9Very high94Very high131 Ų13166.7 Ų66.765%0.64535%0.347SS*.Hα-helixtrans-64.6-51.4178.5-66-59-175.300111.1H35 L39 K40 D41H35-M37 PolarHBondContact O-N 2.84Å; M37-L39 PolarHBondContact O-N 3.25Å; M37-K40 PolarHBondContact O-N 3.46Å; M37-D41 PolarHBondContact O-N 3.48Å
38D93Very high94Very high77 Ų7767 Ų6741%0.41235%0.346SS..Hα-helixtrans-55.5-36175-79.213.2000112.9I4 H35 K42I4-D38 HydrophobicContact CD1-CB 3.44Å; I4-D38 VanDerWaalsContact CD1-CB 3.44Å; I4-D38 HydrophobicContact CG1-CB 4.42Å; H35-D38 PolarHBondContact O-N 2.97Å; D38-K42 WeakPolarHBondContact O-CB 3.36Å; D38-K42 WeakPolarHBondContact O-CG 3.47Å; D38-K42 PolarHBondContact O-N 2.92Å; D38-K42 VanDerWaalsContact O-N 3.17Å
39L93.1Very high94Very high1 Ų169.5 Ų69.51%0.00536%0.359CS..Hα-helixtrans-66.9-42.6178.3-166.367.6000111.7I4 F7 L14 H35 Y36 M37 N43 I48 L86I4-L39 HydrophobicContact CD1-CB 4.15Å; I4-L39 HydrophobicContact CD1-CD1 4.41Å; I4-L39 HydrophobicContact CG2-CD1 3.61Å; F7-L39 HydrophobicContact CE2-CD1 3.63Å; F7-L39 HydrophobicContact CZ-CD1 4.18Å; L14-L39 HydrophobicContact CD2-CD2 3.86Å; H35-L39 VanDerWaalsContact O-CB 3.32Å; H35-L39 WeakPolarHBondContact O-CB 3.29Å; H35-L39 PolarHBondContact O-N 3.11Å; Y36-L39 WeakPolarHBondContact O-CB 3.32Å; Y36-L39 PolarHBondContact O-N 3.42Å; M37-L39 PolarHBondContact O-N 3.25Å; L39-N43 WeakPolarHBondContact O-CB 3.11Å; L39-N43 PolarHBondContact O-N 2.86Å; L39-N43 PolarHBondContact O-ND2 3.49Å; L39-I48 HydrophobicContact CB-CD1 4.24Å; L39-I48 HydrophobicContact CD2-CD1 3.82Å; L39-I48 HydrophobicContact CD2-CG1 4.45Å; L39-I48 HydrophobicContact CD2-CG2 4.34Å; L39-I48 HydrophobicContact CG-CD1 3.72Å; L39-L86 HydrophobicContact CD1-CD2 4.39Å
40K93Very high93.9Very high113 Ų11368.6 Ų68.649%0.49136%0.361SS..Hα-helixtrans-71.4-43.4178.6-169.6176-179.5-177.60111.5Y36 M37 K42 N43 I48Y36-K40 HydrophobicContact CE1-CD 4.48Å; Y36-K40 PolarHBondContact O-N 3.02Å; M37-K40 PolarHBondContact O-N 3.46Å; K40-K42 VanDerWaalsContact C-N 3.32Å; K40-K42 PolarHBondContact O-N 3.23Å; K40-N43 CarbonylContact O-C 3.6Å; K40-N43 PolarHBondContact O-N 3.38Å; K40-N43 VanDerWaalsContact O-N 3.16Å; K40-I48 HydrophobicContact CB-CD1 4.44Å
41D93.5Very high94Very high122 Ų12273.3 Ų73.365%0.65237%0.373SS*.Hα-helixtrans-63-39.3-179.7-70.8-11.6000111.9M37 N43M37-D41 PolarHBondContact O-N 3.48Å; D41-N43 VanDerWaalsContact C-N 3.35Å
42K93.3Very high93.9Very high85 Ų8578.8 Ų78.837%0.3740%0.399SS..Hα-helixtrans-80-14.8177.8-70.2174.3-179.1159.50114.1I4 D38 K40I4-K42 HydrophobicContact CB-CD 3.94Å; I4-K42 HydrophobicContact CG2-CD 3.93Å; I4-K42 WeakPolarHBondContact O-CD 3.39Å; I4-K42 WeakPolarHBondContact O-CE 3.33Å; I4-K42 PolarHBondContact O-NZ 3.48Å; D38-K42 WeakPolarHBondContact O-CB 3.36Å; D38-K42 WeakPolarHBondContact O-CG 3.47Å; D38-K42 PolarHBondContact O-N 2.92Å; D38-K42 VanDerWaalsContact O-N 3.17Å; K40-K42 VanDerWaalsContact C-N 3.32Å; K40-K42 PolarHBondContact O-N 3.23Å
43N92.8Very high93.7Very high13 Ų1379.9 Ų79.97%0.0741%0.407CS..  trans-13664.5-176.7-56.1-89.5000110.5G6 F7 L39 K40 D41 E45 L46G6-N43 VanDerWaalsContact CA-OD1 3.32Å; G6-N43 WeakPolarHBondContact CA-OD1 3.34Å; F7-N43 PolarHBondContact N-OD1 3.22Å; L39-N43 WeakPolarHBondContact O-CB 3.11Å; L39-N43 PolarHBondContact O-N 2.86Å; L39-N43 PolarHBondContact O-ND2 3.49Å; K40-N43 CarbonylContact O-C 3.6Å; K40-N43 PolarHBondContact O-N 3.38Å; K40-N43 VanDerWaalsContact O-N 3.16Å; D41-N43 VanDerWaalsContact C-N 3.35Å; N43-E45 VanDerWaalsContact C-N 3.26Å; N43-E45 PolarHBondContact O-N 2.91Å; N43-L46 HydrophobicContact CB-CB 3.64Å; N43-L46 HydrophobicContact CB-CD2 3.97Å; N43-L46 HydrophobicContact CB-CG 4.46Å; N43-L46 WeakPolarHBondContact O-CB 3.25Å; N43-L46 PolarHBondContact O-N 3.12Å
44P92.3Very high93.7Very high112 Ų11279.5 Ų79.573%0.72741%0.405SS*.THydrogen-bonded Turntrans-63.4-29.7-170.924.1-34.7000113.8
45E91.6Very high93.5Very high174 Ų17477.4 Ų77.481%0.81342%0.415SS*.THydrogen-bonded Turntrans-86.7-8.6178-59.8-171.315600113.5N43N43-E45 VanDerWaalsContact C-N 3.26Å; N43-E45 PolarHBondContact O-N 2.91Å
46L94Very high93.4Very high21 Ų2177.8 Ų77.811%0.1142%0.42CS..SBendtrans-83.2120.9-176.6178.462.6000110.5F7 L11 L14 N43 I48F7-L46 HydrophobicContact CD2-CD2 3.98Å; L11-L46 HydrophobicContact CB-CD1 4.37Å; L11-L46 HydrophobicContact CD2-CD1 4.05Å; L11-L46 HydrophobicContact CD2-CD2 3.81Å; L11-L46 HydrophobicContact CG-CD1 3.71Å; L11-L46 HydrophobicContact CG-CD2 4.41Å; L14-L46 HydrophobicContact CB-CD2 4.42Å; N43-L46 HydrophobicContact CB-CB 3.64Å; N43-L46 HydrophobicContact CB-CD2 3.97Å; N43-L46 HydrophobicContact CB-CG 4.46Å; N43-L46 WeakPolarHBondContact O-CB 3.25Å; N43-L46 PolarHBondContact O-N 3.12Å; L46-I48 HydrophobicContact CD2-CD1 4.5Å; L46-I48 HydrophobicContact CD2-CG1 4.08Å; L46-I48 HydrophobicContact CG-CG1 4Å; L46-I48 PolarHBondContact O-N 3.02Å; L46-I48 VanDerWaalsContact O-N 3.16Å
47T94.8Very high93.5Very high74 Ų7478.3 Ų78.345%0.45443%0.429SS..EExtended strand (participates in β ladder)trans-71.6109.5171.2-57.40000110.1E13 L14 L49E13-T47 WeakPolarHBondContact CA-O 3.44Å; E13-T47 HydrophobicContact CG-CG2 4.29Å; L14-T47 PolarHBondContact N-O 3.16Å; T47-L49 HydrophobicContact CG2-CD2 3.89Å; T47-L49 HydrophobicContact CG2-CG 4.09Å
48I95.6Very high93.7Very high17 Ų1772 Ų729%0.08740%0.398CS..EExtended strand (participates in β ladder)trans-106.7115.6176.1-55.1160.9000108.9L14 I16 Y36 L39 K40 L46L14-I48 HydrophobicContact CB-CG1 4.44Å; L14-I48 HydrophobicContact CD2-CG2 4.45Å; L14-I48 CarbonylContact O-C 3.59Å; L14-I48 WeakPolarHBondContact O-CA 3.43Å; I16-I48 HydrophobicContact CD1-CG2 4.47Å; Y36-I48 HydrophobicContact CD2-CG2 4.28Å; Y36-I48 HydrophobicContact CE2-CB 4.32Å; Y36-I48 HydrophobicContact CE2-CG2 3.73Å; L39-I48 HydrophobicContact CB-CD1 4.24Å; L39-I48 HydrophobicContact CD2-CD1 3.82Å; L39-I48 HydrophobicContact CD2-CG1 4.45Å; L39-I48 HydrophobicContact CD2-CG2 4.34Å; L39-I48 HydrophobicContact CG-CD1 3.72Å; K40-I48 HydrophobicContact CB-CD1 4.44Å; L46-I48 HydrophobicContact CD2-CD1 4.5Å; L46-I48 HydrophobicContact CD2-CG1 4.08Å; L46-I48 HydrophobicContact CG-CG1 4Å; L46-I48 PolarHBondContact O-N 3.02Å; L46-I48 VanDerWaalsContact O-N 3.16Å
49L96.2Very high93.8Very high51 Ų5171.5 Ų71.527%0.26739%0.392SS..EExtended strand (participates in β ladder)trans-108.1124.8178.6-55.6-179.1000110.2E13 L14 R15 I16 T47E13-L49 HydrophobicContact CG-CD1 4.43Å; L14-L49 PolarHBondContact O-N 2.81Å; R15-L49 CarbonylContact C-O 3.19Å; R15-L49 WeakPolarHBondContact CA-O 3.13Å; R15-L49 HydrophobicContact CG-CB 4.19Å; R15-L49 HydrophobicContact CG-CD1 4.13Å; I16-L49 PolarHBondContact N-O 2.89Å; T47-L49 HydrophobicContact CG2-CD2 3.89Å; T47-L49 HydrophobicContact CG2-CG 4.09Å
50V95.9Very high94Very high46 Ų4671.4 Ų71.428%0.27939%0.392SS..EExtended strand (participates in β ladder)trans-102.3124.3170-175.70000107.9I16 L18 V32 Y36I16-V50 HydrophobicContact CD1-CG2 4.45Å; L18-V50 HydrophobicContact CD2-CG1 3.86Å; V32-V50 HydrophobicContact CG1-CG1 4.49Å; V32-V50 HydrophobicContact CG1-CG2 4.29Å; Y36-V50 HydrophobicContact CD2-CG2 4.1Å; Y36-V50 HydrophobicContact CE2-CG2 3.78Å
51R95.8Very high94.2Very high146 Ų14668.2 Ų68.255%0.55138%0.377SS*.EExtended strand (participates in β ladder)trans-123114.6-178.4-64.4-61.1-174.4-174.7-0109.3I16 I17 L18I16-R51 PolarHBondContact O-N 3.25Å; I17-R51 WeakPolarHBondContact CA-O 3.44Å; I17-R51 HydrophobicContact CG1-CB 4.46Å; L18-R51 PolarHBondContact N-O 3.41Å
52E94Very high94.3Very high117 Ų11762.4 Ų62.455%0.54735%0.346SS..EExtended strand (participates in β ladder)trans-92.7126.5178.2-60.8-176.7146.900108.7L18 Q20L18-E52 HydrophobicContact CD1-CG 4.02Å; L18-E52 HydrophobicContact CG-CG 4.42Å; L18-E52 CarbonylContact O-C 3.47Å; L18-E52 WeakPolarHBondContact O-CA 3.5Å; Q20-E52 HydrophobicContact CG-CB 3.89Å; Q20-E52 HydrophobicContact CG-CG 4.2Å; Q20-E52 PolarHBondContact NE2-OE2 3.21Å
53C92Very high94.3Very high52 Ų5263.7 Ų63.735%0.35135%0.348SS..  trans-141.6137.9179.1-60.50000110.1L18 C19 V56L18-C53 PolarHBondContact O-N 3.38Å; C19-C53 WeakPolarHBondContact CA-O 3.43Å; C19-C53 WeakPolarHBondContact CB-O 3.16Å; C53-V56 HydrophobicContact CB-CB 4.26Å; C53-V56 HydrophobicContact CB-CG1 3.44Å; C53-V56 VanDerWaalsContact CB-CG1 3.44Å; C53-V56 HydrophobicContact CB-CG2 3.81Å; C53-V56 WeakPolarHBondContact O-CG2 3.17Å
54S92.6Very high94.3Very high98 Ų9863.1 Ų63.169%0.68535%0.345SS*.THydrogen-bonded Turntrans-76.1137.5178.1-60.10000111.6V56S54-V56 VanDerWaalsContact C-N 3.28Å; S54-V56 PolarHBondContact O-N 2.74Å
55G90.2Very high94Very high75 Ų7561 Ų6177%0.77333%0.326SS*.THydrogen-bonded Turntrans72.311.2174.400000115.9C19C19-G55 PolarHBondContact SG-N 2.87Å; C19-G55 VanDerWaalsContact SG-N 3.4Å
56V92.6Very high93.6Very high45 Ų4562.2 Ų62.227%0.27333%0.328SS..PPolyproline II helixtrans-88.9149.8179.6-570000112.7I17 C19 C53 S54I17-V56 HydrophobicContact CG2-CG2 3.93Å; C19-V56 HydrophobicContact CB-CG2 4.19Å; C53-V56 HydrophobicContact CB-CB 4.26Å; C53-V56 HydrophobicContact CB-CG1 3.44Å; C53-V56 VanDerWaalsContact CB-CG1 3.44Å; C53-V56 HydrophobicContact CB-CG2 3.81Å; C53-V56 WeakPolarHBondContact O-CG2 3.17Å; S54-V56 VanDerWaalsContact C-N 3.28Å; S54-V56 PolarHBondContact O-N 2.74Å
57V94.3Very high93.1Very high74 Ų7463.6 Ų63.645%0.44835%0.348SS..PPolyproline II helixtrans-73.1123.5166.7179.60000108.2K59 S75V57-K59 PolarHBondContact O-N 3.45Å; V57-S75 WeakPolarHBondContact CG1-OG 3.39Å
58P96.3Very high92.8Very high0 Ų064.4 Ų64.40%034%0.342CS..PPolyproline II helixtrans-65.7129.9-177.529.1-37.4000111.2I17 A24 S25 I28 N73 V74 S75I17-P58 CarbonylContact O-C 3.34Å; I17-P58 VanDerWaalsContact O-CA 3.24Å; I17-P58 WeakPolarHBondContact O-CA 2.95Å; A24-P58 WeakPolarHBondContact O-CG 3.35Å; S25-P58 WeakPolarHBondContact OG-CB 3.4Å; S25-P58 WeakPolarHBondContact OG-CG 3.12Å; I28-P58 HydrophobicContact CG2-CB 3.75Å; P58-N73 PolarHBondContact O-OD1 2.89Å; P58-V74 HydrophobicContact CB-CG2 3.93Å; P58-V74 HydrophobicContact CG-CG2 4.42Å; P58-V74 WeakPolarHBondContact O-CG2 3.39Å; P58-V74 PolarHBondContact O-N 3.45Å; P58-S75 WeakPolarHBondContact CD-OG 3.39Å
59K96.6Very high92.6Very high65 Ų6567.6 Ų67.628%0.28336%0.357SS..EExtended strand (participates in β ladder)trans-142.2147.9-175.9-71.8-179.3-175.7179.90110.7I17 V57 Y61 V72I17-K59 PolarHBondContact N-O 3.07Å; I17-K59 PolarHBondContact O-N 2.91Å; V57-K59 PolarHBondContact O-N 3.45Å; K59-Y61 HydrophobicContact CB-CD2 4.3Å; K59-Y61 HydrophobicContact CB-CE2 3.73Å; K59-Y61 HydrophobicContact CD-CE2 4.21Å; K59-V72 VanDerWaalsContact CA-O 3.31Å; K59-V72 WeakPolarHBondContact CA-O 3.37Å
60I96.6Very high92.5Very high0 Ų066.4 Ų66.40%035%0.352CS..EExtended strand (participates in β ladder)trans-112.2128168.7-56177.1000108.1L14 R15 I16 I28 N71 V72 V74 I82 L86 M89L14-I60 HydrophobicContact CD1-CG2 3.59Å; L14-I60 HydrophobicContact CD2-CG2 4.5Å; L14-I60 HydrophobicContact CG-CG2 4.01Å; R15-I60 CarbonylContact O-C 3.54Å; R15-I60 WeakPolarHBondContact O-CA 3.39Å; I16-I60 HydrophobicContact CG1-CG1 4.49Å; I28-I60 HydrophobicContact CD1-CD1 3.86Å; I28-I60 HydrophobicContact CD1-CG1 4.15Å; I60-N71 CarbonylContact O-C 3.57Å; I60-N71 WeakPolarHBondContact O-CA 3.49Å; I60-V72 HydrophobicContact CB-CG1 4.08Å; I60-V72 PolarHBondContact N-O 3.5Å; I60-V72 PolarHBondContact O-N 3.43Å; I60-V74 HydrophobicContact CD1-CG1 4.08Å; I60-V74 HydrophobicContact CG1-CG1 4.21Å; I60-V74 HydrophobicContact CG1-CG2 4.28Å; I60-I82 HydrophobicContact CD1-CG2 3.75Å; I60-L86 HydrophobicContact CG2-CD1 4.15Å; I60-M89 HydrophobicContact CG2-CE 4.11Å
61Y96.7Very high92.4Very high46 Ų4668.3 Ų68.318%0.1836%0.361CS..EExtended strand (participates in β ladder)trans-105.9138.3173.6-67.6-103.2000109.5L14 R15 I17 K59 E69 V70 N71L14-Y61 CarbonylContact C-O 3.56Å; L14-Y61 WeakPolarHBondContact CA-O 3.05Å; L14-Y61 WeakPolarHBondContact CD1-O 3.35Å; R15-Y61 PolarHBondContact N-O 3.37Å; R15-Y61 PolarHBondContact O-N 3.32Å; I17-Y61 HydrophobicContact CD1-CD2 3.81Å; I17-Y61 HydrophobicContact CD1-CE2 3.46Å; I17-Y61 VanDerWaalsContact CD1-CE2 3.46Å; I17-Y61 HydrophobicContact CG1-CD2 4.11Å; I17-Y61 HydrophobicContact CG1-CE2 4.11Å; K59-Y61 HydrophobicContact CB-CD2 4.3Å; K59-Y61 HydrophobicContact CB-CE2 3.73Å; K59-Y61 HydrophobicContact CD-CE2 4.21Å; Y61-E69 HydrophobicContact CD1-CG 4.31Å; Y61-E69 WeakPolarHBondContact CD1-OE1 3.35Å; Y61-V70 CarbonylContact C-O 3.55Å; Y61-V70 WeakPolarHBondContact CA-O 3.4Å; Y61-N71 HydrophobicContact CD1-CB 3.52Å; Y61-N71 HydrophobicContact CD2-CB 4.31Å; Y61-N71 HydrophobicContact CE1-CB 3.61Å; Y61-N71 HydrophobicContact CE2-CB 4.34Å; Y61-N71 HydrophobicContact CG-CB 3.9Å
62A95.4Very high92.4Very high0 Ų062.6 Ų62.60%034%0.342CS..EExtended strand (participates in β ladder)trans-126.3119.8174.700000109.3L11 L14 F64 E69 V70 M89L11-A62 HydrophobicContact CD1-CB 3.68Å; L14-A62 HydrophobicContact CD1-CB 4.16Å; A62-F64 HydrophobicContact CB-CE2 3.77Å; A62-F64 HydrophobicContact CB-CZ 3.98Å; A62-E69 WeakPolarHBondContact O-CA 3.39Å; A62-V70 HydrophobicContact CB-CG2 4Å; A62-V70 PolarHBondContact N-O 3.44Å; A62-V70 PolarHBondContact O-N 2.93Å; A62-M89 HydrophobicContact CB-CE 3.64Å; A62-M89 HydrophobicContact CB-SD 4.48Å
63R94.8Very high92.5Very high111 Ų11160.4 Ų60.442%0.41933%0.334SS..EExtended strand (participates in β ladder)trans-104126.5176.3179.6-175.8163.8-164.41.6109.5K12 E13 R68K12-R63 PolarHBondContact N-O 3.49Å; E13-R63 HydrophobicContact CB-CB 4.07Å; E13-R63 PolarHBondContact N-O 3.09Å; E13-R63 PolarHBondContact O-N 2.97Å; E13-R63 IonicContact OE2-NH1 3.54Å; E13-R63 PolarHBondContact OE2-NH1 3.08Å; R63-R68 WeakPolarHBondContact CA-O 3.34Å
64F91.8Very high92.7Very high1 Ų158 Ų580%0.00432%0.317CS..EExtended strand (participates in β ladder)trans-101.5177.4-179.4-62.7-89.9000111.3K10 L11 A62 G67 R68 V70 V90 A93 I94K10-F64 CarbonylContact O-C 3.55Å; K10-F64 VanDerWaalsContact O-CA 3.23Å; K10-F64 WeakPolarHBondContact O-CA 3.49Å; L11-F64 HydrophobicContact CB-CD1 4.46Å; L11-F64 HydrophobicContact CB-CE1 4.26Å; L11-F64 HydrophobicContact CD1-CD1 4.26Å; L11-F64 HydrophobicContact CD1-CE1 3.86Å; L11-F64 HydrophobicContact CD1-CE2 4.32Å; L11-F64 HydrophobicContact CD1-CZ 3.87Å; A62-F64 HydrophobicContact CB-CE2 3.77Å; A62-F64 HydrophobicContact CB-CZ 3.98Å; F64-G67 PolarHBondContact O-N 3.48Å; F64-R68 PolarHBondContact N-O 3.09Å; F64-V70 HydrophobicContact CE2-CG2 3.72Å; F64-V90 HydrophobicContact CE1-CG1 4.16Å; F64-V90 HydrophobicContact CZ-CG1 4.4Å; F64-V90 HydrophobicContact CZ-CG2 4.46Å; F64-A93 HydrophobicContact CD2-CB 4.07Å; F64-A93 HydrophobicContact CE1-CB 3.88Å; F64-A93 HydrophobicContact CE2-CB 3.36Å; F64-A93 HydrophobicContact CZ-CB 3.26Å; F64-I94 HydrophobicContact CD1-CG1 4.3Å; F64-I94 HydrophobicContact CE1-CG1 3.93Å
65E86.8Confident92.8Very high69 Ų6954.7 Ų54.732%0.32230%0.295SS..G310 helixtrans-50.4155.7163.969.2172.9-149.800112.1K10 G67K10-E65 PolarHBondContact O-N 2.77Å; E65-G67 PolarHBondContact O-N 3.33Å; E65-G67 VanDerWaalsContact O-N 3.16Å
66K83.1Confident93Very high198 Ų19856.8 Ų56.886%0.86129%0.288SS*.G310 helixtrans61.418.7-179-51.6175.3-177.8177.30114.2R68K66-R68 VanDerWaalsContact C-N 3.26Å; K66-R68 PolarHBondContact O-N 3.4Å
67G83.9Confident93.2Very high50 Ų5055.6 Ų55.652%0.51528%0.28SS..G310 helixtrans75.76.8173.100000115F64 E65 E69F64-G67 PolarHBondContact O-N 3.48Å; E65-G67 PolarHBondContact O-N 3.33Å; E65-G67 VanDerWaalsContact O-N 3.16Å; G67-E69 PolarHBondContact O-N 2.69Å
68R87Confident93.3Very high91 Ų9154 Ų5434%0.34327%0.272SS..  trans-69130.6177.7-175.4179.7175.8-129.5-4.4110.2R63 F64 K66 A93 N97R63-R68 WeakPolarHBondContact CA-O 3.34Å; F64-R68 PolarHBondContact N-O 3.09Å; K66-R68 VanDerWaalsContact C-N 3.26Å; K66-R68 PolarHBondContact O-N 3.4Å; R68-A93 PolarHBondContact NH1-O 2.84Å; R68-N97 WeakPolarHBondContact CD-OD1 3.42Å; R68-N97 PolarHBondContact NH1-OD1 3.45Å
69E92.5Very high93.1Very high85 Ų8555.2 Ų55.240%0.39728%0.28SS..EExtended strand (participates in β ladder)trans-122.5139178.5-169.8169.5127.100110.9R15 Y61 A62 G67R15-E69 IonicContact CZ-OE2 2.71Å; R15-E69 IonicContact NH1-OE2 3.72Å; R15-E69 IonicContact NH2-OE1 3.42Å; R15-E69 PolarHBondContact NH2-OE1 3.25Å; R15-E69 IonicContact NH2-OE2 3.66Å; R15-E69 PolarHBondContact NH2-OE2 3.42Å; Y61-E69 HydrophobicContact CD1-CG 4.31Å; Y61-E69 WeakPolarHBondContact CD1-OE1 3.35Å; A62-E69 WeakPolarHBondContact O-CA 3.39Å; G67-E69 PolarHBondContact O-N 2.69Å
70V93.7Very high93Very high26 Ų2655 Ų5516%0.15829%0.287CS..EExtended strand (participates in β ladder)trans-130.1154.8171.9-55.30000108.5Y61 A62 F64 M89 A93Y61-V70 CarbonylContact C-O 3.55Å; Y61-V70 WeakPolarHBondContact CA-O 3.4Å; A62-V70 HydrophobicContact CB-CG2 4Å; A62-V70 PolarHBondContact N-O 3.44Å; A62-V70 PolarHBondContact O-N 2.93Å; F64-V70 HydrophobicContact CE2-CG2 3.72Å; V70-M89 HydrophobicContact CG2-CG 3.61Å; V70-M89 HydrophobicContact CG2-SD 3.8Å; V70-A93 HydrophobicContact CG1-CB 4.39Å; V70-A93 HydrophobicContact CG2-CB 4.33Å
71N94.7Very high92.9Very high86 Ų8659.4 Ų59.446%0.4631%0.307SS..EExtended strand (participates in β ladder)trans-138.2157.417566.888.2000111.3I60 Y61I60-N71 CarbonylContact O-C 3.57Å; I60-N71 WeakPolarHBondContact O-CA 3.49Å; Y61-N71 HydrophobicContact CD1-CB 3.52Å; Y61-N71 HydrophobicContact CD2-CB 4.31Å; Y61-N71 HydrophobicContact CE1-CB 3.61Å; Y61-N71 HydrophobicContact CE2-CB 4.34Å; Y61-N71 HydrophobicContact CG-CB 3.9Å
72V95.5Very high92.8Very high26 Ų2657.2 Ų57.216%0.15830%0.299CS..EExtended strand (participates in β ladder)trans-134.9136176.265.30000109.9K59 I60 V74 R85 M89K59-V72 VanDerWaalsContact CA-O 3.31Å; K59-V72 WeakPolarHBondContact CA-O 3.37Å; I60-V72 HydrophobicContact CB-CG1 4.08Å; I60-V72 PolarHBondContact N-O 3.5Å; I60-V72 PolarHBondContact O-N 3.43Å; V72-V74 HydrophobicContact CG1-CG1 4.1Å; V72-R85 HydrophobicContact CG2-CB 4.45Å; V72-M89 HydrophobicContact CB-SD 3.76Å; V72-M89 HydrophobicContact CG1-CE 4.09Å; V72-M89 HydrophobicContact CG1-SD 3.53Å; V72-M89 VanDerWaalsContact CG1-SD 3.53Å
73N95.4Very high92.7Very high70 Ų7057.3 Ų57.337%0.37430%0.299SS..EExtended strand (participates in β ladder)trans-76.1131.9171-175.4-16.5000109.3P58 S75 R85P58-N73 PolarHBondContact O-OD1 2.89Å; N73-S75 WeakPolarHBondContact OD1-CB 3.37Å; N73-S75 PolarHBondContact OD1-N 2.83Å; N73-S75 PolarHBondContact OD1-OG 2.98Å; N73-R85 PolarHBondContact O-NH1 2.84Å
74V96.1Very high92.7Very high1 Ų156.5 Ų56.51%0.00630%0.303CS..  trans-123.922.3-178.7-63.60000113.1I28 P58 I60 V72 N76 L77 I82I28-V74 HydrophobicContact CB-CG2 4.26Å; I28-V74 HydrophobicContact CD1-CG2 4.11Å; I28-V74 HydrophobicContact CG1-CG2 4.24Å; P58-V74 HydrophobicContact CB-CG2 3.93Å; P58-V74 HydrophobicContact CG-CG2 4.42Å; P58-V74 WeakPolarHBondContact O-CG2 3.39Å; P58-V74 PolarHBondContact O-N 3.45Å; I60-V74 HydrophobicContact CD1-CG1 4.08Å; I60-V74 HydrophobicContact CG1-CG1 4.21Å; I60-V74 HydrophobicContact CG1-CG2 4.28Å; V72-V74 HydrophobicContact CG1-CG1 4.1Å; V74-N76 PolarHBondContact O-N 3.06Å; V74-L77 HydrophobicContact CB-CD1 4.08Å; V74-L77 HydrophobicContact CG1-CD1 4.18Å; V74-L77 PolarHBondContact O-N 3.35Å; V74-I82 HydrophobicContact CB-CD1 4.4Å; V74-I82 HydrophobicContact CB-CG1 4.11Å; V74-I82 HydrophobicContact CG1-CG1 4.33Å; V74-I82 HydrophobicContact CG1-CG2 4.44Å
75S95.9Very high92.8Very high30 Ų3061.9 Ų61.921%0.2132%0.324CS..THydrogen-bonded Turntrans-57.8132.4175-68.10000112.3V57 P58 N73 L77V57-S75 WeakPolarHBondContact CG1-OG 3.39Å; P58-S75 WeakPolarHBondContact CD-OG 3.39Å; N73-S75 WeakPolarHBondContact OD1-CB 3.37Å; N73-S75 PolarHBondContact OD1-N 2.83Å; N73-S75 PolarHBondContact OD1-OG 2.98Å; S75-L77 PolarHBondContact O-N 2.9Å; S75-L77 VanDerWaalsContact O-N 3.12Å
76N94.7Very high93.1Very high119 Ų11958.7 Ų58.764%0.63631%0.309SS*.THydrogen-bonded Turntrans58.119.3174.8-58.2-45.5000114.9A24 V74A24-N76 VanDerWaalsContact CA-OD1 3.29Å; A24-N76 WeakPolarHBondContact CA-OD1 3.18Å; A24-N76 PolarHBondContact O-N 3.02Å; V74-N76 PolarHBondContact O-N 3.06Å
77L95.9Very high93.6Very high19 Ų1950.8 Ų50.810%0.09928%0.275CS..  trans-90.5145175.8-59.8-175.4000110.7G27 V74 S75 E81 I82 R85G27-L77 VanDerWaalsContact CA-O 3.29Å; G27-L77 WeakPolarHBondContact CA-O 3.27Å; V74-L77 HydrophobicContact CB-CD1 4.08Å; V74-L77 HydrophobicContact CG1-CD1 4.18Å; V74-L77 PolarHBondContact O-N 3.35Å; S75-L77 PolarHBondContact O-N 2.9Å; S75-L77 VanDerWaalsContact O-N 3.12Å; L77-E81 HydrophobicContact CB-CB 4.15Å; L77-I82 HydrophobicContact CB-CD1 4.26Å; L77-I82 HydrophobicContact CB-CG1 3.67Å; L77-I82 HydrophobicContact CD1-CG1 4.32Å; L77-R85 HydrophobicContact CD1-CG 4.27Å; L77-R85 VanDerWaalsContact CD1-CZ 3.45Å
78S95.3Very high93.9Very high42 Ų4250 Ų5029%0.29427%0.267SS..  trans-69.9158.8169.662.50000112S80 E81 I82S78-S80 PolarHBondContact O-N 2.79Å; S78-S80 PolarHBondContact OG-OG 2.78Å; S78-E81 WeakPolarHBondContact CB-OE2 3.17Å; S78-E81 PolarHBondContact N-OE2 2.98Å; S78-E81 PolarHBondContact O-N 3.16Å; S78-E81 VanDerWaalsContact O-N 3.11Å; S78-E81 VanDerWaalsContact OG-CD 3.27Å; S78-E81 VanDerWaalsContact OG-CG 3.25Å; S78-E81 WeakPolarHBondContact OG-CG 3.3Å; S78-E81 PolarHBondContact OG-N 2.83Å; S78-E81 PolarHBondContact OG-OE2 2.88Å; S78-I82 VanDerWaalsContact O-CG1 3.31Å; S78-I82 WeakPolarHBondContact O-CG1 3.24Å; S78-I82 PolarHBondContact O-N 2.81Å
79P93.7Very high94.2Very high24 Ų2446.8 Ų46.816%0.15626%0.256CS..Hα-helixtrans-54.1-36.9178-28.135.4000114.2T30 F31 I82 L83T30-P79 HydrophobicContact CG2-CG 3.65Å; F31-P79 HydrophobicContact CB-CB 4.09Å; F31-P79 HydrophobicContact CD2-CB 4.46Å; P79-I82 PolarHBondContact O-N 2.78Å; P79-L83 WeakPolarHBondContact O-CB 3.38Å; P79-L83 PolarHBondContact O-N 3.31Å
80S93.1Very high94.1Very high62 Ų6242.8 Ų42.843%0.43424%0.237SC..Hα-helixtrans-69.7-39.6178.656.60000112.5S78 L83 N84S78-S80 PolarHBondContact O-N 2.79Å; S78-S80 PolarHBondContact OG-OG 2.78Å; S80-L83 PolarHBondContact O-N 2.69Å; S80-N84 VanDerWaalsContact O-CG 3.3Å; S80-N84 PolarHBondContact O-N 3.13Å; S80-N84 PolarHBondContact O-ND2 2.83Å
81E94.7Very high93.9Very high92 Ų9244.7 Ų44.743%0.4325%0.249SC..Hα-helixtrans-67-39174.1-71.5169.2131.300111.8L77 S78 L83 N84 R85L77-E81 HydrophobicContact CB-CB 4.15Å; S78-E81 WeakPolarHBondContact CB-OE2 3.17Å; S78-E81 PolarHBondContact N-OE2 2.98Å; S78-E81 PolarHBondContact O-N 3.16Å; S78-E81 VanDerWaalsContact O-N 3.11Å; S78-E81 VanDerWaalsContact OG-CD 3.27Å; S78-E81 VanDerWaalsContact OG-CG 3.25Å; S78-E81 WeakPolarHBondContact OG-CG 3.3Å; S78-E81 PolarHBondContact OG-N 2.83Å; S78-E81 PolarHBondContact OG-OE2 2.88Å; E81-L83 VanDerWaalsContact C-N 3.34Å; E81-N84 PolarHBondContact O-N 3.37Å; E81-R85 WeakPolarHBondContact O-CG 3.41Å; E81-R85 PolarHBondContact O-N 2.91Å
82I95.6Very high93.5Very high0 Ų044.2 Ų44.20%025%0.252CS..Hα-helixtrans-60.9-45.5175.1-67.3172.2000110.3I28 F31 I60 V74 L77 S78 P79 N84 R85 L86I28-I82 HydrophobicContact CB-CD1 3.95Å; I28-I82 HydrophobicContact CD1-CD1 3.98Å; I28-I82 HydrophobicContact CD1-CG2 3.81Å; F31-I82 HydrophobicContact CB-CD1 4.22Å; F31-I82 HydrophobicContact CB-CG2 4.43Å; F31-I82 HydrophobicContact CD1-CG2 4.01Å; F31-I82 HydrophobicContact CD2-CB 4.23Å; F31-I82 HydrophobicContact CD2-CG2 3.92Å; F31-I82 HydrophobicContact CE1-CG2 4.24Å; F31-I82 HydrophobicContact CE2-CG2 4.16Å; F31-I82 HydrophobicContact CG-CB 4.38Å; F31-I82 HydrophobicContact CG-CG2 3.84Å; F31-I82 HydrophobicContact CZ-CG2 4.32Å; I60-I82 HydrophobicContact CD1-CG2 3.75Å; V74-I82 HydrophobicContact CB-CD1 4.4Å; V74-I82 HydrophobicContact CB-CG1 4.11Å; V74-I82 HydrophobicContact CG1-CG1 4.33Å; V74-I82 HydrophobicContact CG1-CG2 4.44Å; L77-I82 HydrophobicContact CB-CD1 4.26Å; L77-I82 HydrophobicContact CB-CG1 3.67Å; L77-I82 HydrophobicContact CD1-CG1 4.32Å; S78-I82 VanDerWaalsContact O-CG1 3.31Å; S78-I82 WeakPolarHBondContact O-CG1 3.24Å; S78-I82 PolarHBondContact O-N 2.81Å; P79-I82 PolarHBondContact O-N 2.78Å; I82-N84 VanDerWaalsContact C-N 3.35Å; I82-N84 PolarHBondContact O-N 3.31Å; I82-R85 PolarHBondContact O-N 3.29Å; I82-L86 WeakPolarHBondContact O-CB 3.31Å; I82-L86 PolarHBondContact O-N 2.95Å
83L93.7Very high93Very high2 Ų243 Ų431%0.0125%0.246CC..Hα-helixtrans-59.9-45.6177.1-166.3147.9000111.2S2 I4 F31 P79 S80 E81 R85 L86 H87S2-L83 VanDerWaalsContact CB-CD2 3.4Å; S2-L83 WeakPolarHBondContact OG-CD2 3.22Å; I4-L83 HydrophobicContact CG1-CD1 3.6Å; F31-L83 HydrophobicContact CE2-CB 4Å; F31-L83 HydrophobicContact CE2-CD1 4.32Å; F31-L83 HydrophobicContact CE2-CG 4.41Å; P79-L83 WeakPolarHBondContact O-CB 3.38Å; P79-L83 PolarHBondContact O-N 3.31Å; S80-L83 PolarHBondContact O-N 2.69Å; E81-L83 VanDerWaalsContact C-N 3.34Å; L83-R85 PolarHBondContact O-N 2.92Å; L83-L86 PolarHBondContact O-N 3.01Å; L83-H87 WeakPolarHBondContact CD2-CD2 3.3Å; L83-H87 WeakPolarHBondContact CD2-NE2 3.02Å; L83-H87 PolarHBondContact O-CD2 3Å; L83-H87 PolarHBondContact O-N 2.93Å
84N93.5Very high92.4Very high94 Ų9441.6 Ų41.650%0.50324%0.237SC..Hα-helixtrans-62.4-42.9176.1-68.8-21.2000112.2S80 E81 I82 H87 G88S80-N84 VanDerWaalsContact O-CG 3.3Å; S80-N84 PolarHBondContact O-N 3.13Å; S80-N84 PolarHBondContact O-ND2 2.83Å; E81-N84 PolarHBondContact O-N 3.37Å; I82-N84 VanDerWaalsContact C-N 3.35Å; I82-N84 PolarHBondContact O-N 3.31Å; N84-H87 PolarHBondContact O-N 3.44Å; N84-G88 PolarHBondContact O-N 3.4Å
85R93.6Very high91.5Very high114 Ų11447.5 Ų47.543%0.4327%0.266SS..Hα-helixtrans-64.7-39.8176.4-74.5-152.2-174.3175.22.7112.2V72 N73 L77 E81 I82 L83 G88 M89V72-R85 HydrophobicContact CG2-CB 4.45Å; N73-R85 PolarHBondContact O-NH1 2.84Å; L77-R85 HydrophobicContact CD1-CG 4.27Å; L77-R85 VanDerWaalsContact CD1-CZ 3.45Å; E81-R85 WeakPolarHBondContact O-CG 3.41Å; E81-R85 PolarHBondContact O-N 2.91Å; I82-R85 PolarHBondContact O-N 3.29Å; L83-R85 PolarHBondContact O-N 2.92Å; R85-G88 PolarHBondContact O-N 2.81Å; R85-M89 WeakPolarHBondContact O-CB 3.47Å; R85-M89 PolarHBondContact O-N 2.9Å
86L93.8Very high90.4Very high2 Ų247.3 Ų47.31%0.0127%0.267CS..Hα-helixtrans-60.7-50.1175.617862.1000110.9F7 L14 F31 L39 I60 I82 L83 G88 M89 V90F7-L86 HydrophobicContact CE1-CG 4.29Å; F7-L86 HydrophobicContact CE2-CD2 4.27Å; F7-L86 HydrophobicContact CZ-CD1 4.41Å; F7-L86 HydrophobicContact CZ-CD2 3.68Å; F7-L86 HydrophobicContact CZ-CG 3.74Å; L14-L86 HydrophobicContact CD1-CD1 3.63Å; L14-L86 HydrophobicContact CD2-CD1 4.21Å; L14-L86 HydrophobicContact CD2-CD2 4.37Å; F31-L86 HydrophobicContact CZ-CD2 4.17Å; L39-L86 HydrophobicContact CD1-CD2 4.39Å; I60-L86 HydrophobicContact CG2-CD1 4.15Å; I82-L86 WeakPolarHBondContact O-CB 3.31Å; I82-L86 PolarHBondContact O-N 2.95Å; L83-L86 PolarHBondContact O-N 3.01Å; L86-G88 PolarHBondContact O-N 2.8Å; L86-M89 HydrophobicContact CD1-CE 3.88Å; L86-M89 PolarHBondContact O-N 3.4Å; L86-V90 HydrophobicContact CD1-CG2 4.19Å; L86-V90 WeakPolarHBondContact O-CG2 3.14Å; L86-V90 PolarHBondContact O-N 2.94Å
87H92.8Very high89Confident31 Ų3143.1 Ų43.114%0.14424%0.244CC..Hα-helixtrans-61.4-45176.6-76.6-60.2000112.6V5 F7 L83 N84 M89 V90 T91V5-H87 WeakPolarHBondContact CG2-CE1 3.42Å; V5-H87 WeakPolarHBondContact CG2-ND1 3.27Å; F7-H87 AromaticContact CE1-CE1 3.58Å; F7-H87 AromaticContact CE1-ND1 3.47Å; F7-H87 WeakPolarHBondContact CE1-ND1 3.44Å; F7-H87 AromaticContact CZ-CE1 3.9Å; L83-H87 WeakPolarHBondContact CD2-CD2 3.3Å; L83-H87 WeakPolarHBondContact CD2-NE2 3.02Å; L83-H87 PolarHBondContact O-CD2 3Å; L83-H87 PolarHBondContact O-N 2.93Å; N84-H87 PolarHBondContact O-N 3.44Å; H87-M89 PolarHBondContact O-N 2.8Å; H87-V90 PolarHBondContact O-N 2.71Å; H87-T91 VanDerWaalsContact O-CB 3.25Å; H87-T91 WeakPolarHBondContact O-CB 3.25Å; H87-T91 PolarHBondContact O-N 3.2Å; H87-T91 PolarHBondContact O-OG1 2.99Å
88G91.6Very high87.5Confident34 Ų3446 Ų4635%0.35127%0.266SS..Hα-helixtrans-61-44.6177.600000112.2N84 R85 L86 S92N84-G88 PolarHBondContact O-N 3.4Å; R85-G88 PolarHBondContact O-N 2.81Å; L86-G88 PolarHBondContact O-N 2.8Å; G88-S92 WeakPolarHBondContact O-CB 3.06Å; G88-S92 PolarHBondContact O-N 2.81Å; G88-S92 PolarHBondContact O-OG 3.22Å
89M92Very high85.7Confident23 Ų2346.9 Ų46.911%0.11328%0.276CS..Hα-helixtrans-62.2-49.1177.9-179.4-177.56600111.5I60 A62 V70 V72 R85 L86 H87 A93I60-M89 HydrophobicContact CG2-CE 4.11Å; A62-M89 HydrophobicContact CB-CE 3.64Å; A62-M89 HydrophobicContact CB-SD 4.48Å; V70-M89 HydrophobicContact CG2-CG 3.61Å; V70-M89 HydrophobicContact CG2-SD 3.8Å; V72-M89 HydrophobicContact CB-SD 3.76Å; V72-M89 HydrophobicContact CG1-CE 4.09Å; V72-M89 HydrophobicContact CG1-SD 3.53Å; V72-M89 VanDerWaalsContact CG1-SD 3.53Å; R85-M89 WeakPolarHBondContact O-CB 3.47Å; R85-M89 PolarHBondContact O-N 2.9Å; L86-M89 HydrophobicContact CD1-CE 3.88Å; L86-M89 PolarHBondContact O-N 3.4Å; H87-M89 PolarHBondContact O-N 2.8Å; M89-A93 VanDerWaalsContact O-CB 3.25Å; M89-A93 WeakPolarHBondContact O-CB 3.49Å; M89-A93 PolarHBondContact O-N 3.14Å
90V91.8Very high83.8Confident2 Ų249.4 Ų49.41%0.01229%0.291CS..Hα-helixtrans-66.8-44.9-178.7174.90000111.5F7 L11 F64 L86 H87 A93 I94F7-V90 HydrophobicContact CB-CG1 4.09Å; F7-V90 HydrophobicContact CD1-CB 3.91Å; F7-V90 HydrophobicContact CD1-CG1 3.57Å; F7-V90 HydrophobicContact CD1-CG2 4Å; F7-V90 HydrophobicContact CE1-CB 4.17Å; F7-V90 HydrophobicContact CE1-CG1 4.33Å; F7-V90 HydrophobicContact CE1-CG2 4.04Å; F7-V90 HydrophobicContact CG-CG1 4.09Å; L11-V90 HydrophobicContact CD2-CG1 4.36Å; L11-V90 HydrophobicContact CD2-CG2 4.04Å; F64-V90 HydrophobicContact CE1-CG1 4.16Å; F64-V90 HydrophobicContact CZ-CG1 4.4Å; F64-V90 HydrophobicContact CZ-CG2 4.46Å; L86-V90 HydrophobicContact CD1-CG2 4.19Å; L86-V90 WeakPolarHBondContact O-CG2 3.14Å; L86-V90 PolarHBondContact O-N 2.94Å; H87-V90 PolarHBondContact O-N 2.71Å; V90-A93 PolarHBondContact O-N 3.3Å; V90-I94 HydrophobicContact CG1-CD1 3.75Å; V90-I94 HydrophobicContact CG1-CG1 4.45Å; V90-I94 VanDerWaalsContact O-CG1 3.3Å; V90-I94 WeakPolarHBondContact O-CG1 3.4Å; V90-I94 PolarHBondContact O-N 3.3Å
91T89.1Confident82Confident66 Ų6648.6 Ų48.641%0.40529%0.289SS..Hα-helixtrans-62.4-47.5178.7-55.30000110.9H87 A93 I94 M95H87-T91 VanDerWaalsContact O-CB 3.25Å; H87-T91 WeakPolarHBondContact O-CB 3.25Å; H87-T91 PolarHBondContact O-N 3.2Å; H87-T91 PolarHBondContact O-OG1 2.99Å; T91-A93 VanDerWaalsContact C-N 3.3Å; T91-A93 PolarHBondContact O-N 2.85Å; T91-I94 PolarHBondContact O-N 3.07Å; T91-M95 HydrophobicContact CG2-CE 3.78Å; T91-M95 HydrophobicContact CG2-SD 4.3Å; T91-M95 WeakPolarHBondContact O-CB 3.44Å; T91-M95 WeakPolarHBondContact O-CG 3.46Å; T91-M95 PolarHBondContact O-N 2.89Å
92S86.4Confident80.4Confident75 Ų7550.3 Ų50.352%0.52430%0.295SS..Hα-helixtrans-62.8-38.7178.5-58.60000111.5G88 A96G88-S92 WeakPolarHBondContact O-CB 3.06Å; G88-S92 PolarHBondContact O-N 2.81Å; G88-S92 PolarHBondContact O-OG 3.22Å; S92-A96 WeakPolarHBondContact O-CB 3.23Å; S92-A96 PolarHBondContact O-N 2.73Å
93A85.2Confident78.9Confident2 Ų252.8 Ų52.82%0.01732%0.315CS..Hα-helixtrans-68.3-41177.800000112.4F64 R68 V70 M89 V90 T91 A96 N97F64-A93 HydrophobicContact CD2-CB 4.07Å; F64-A93 HydrophobicContact CE1-CB 3.88Å; F64-A93 HydrophobicContact CE2-CB 3.36Å; F64-A93 HydrophobicContact CZ-CB 3.26Å; R68-A93 PolarHBondContact NH1-O 2.84Å; V70-A93 HydrophobicContact CG1-CB 4.39Å; V70-A93 HydrophobicContact CG2-CB 4.33Å; M89-A93 VanDerWaalsContact O-CB 3.25Å; M89-A93 WeakPolarHBondContact O-CB 3.49Å; M89-A93 PolarHBondContact O-N 3.14Å; V90-A93 PolarHBondContact O-N 3.3Å; T91-A93 VanDerWaalsContact C-N 3.3Å; T91-A93 PolarHBondContact O-N 2.85Å; A93-A96 PolarHBondContact O-N 3.39Å; A93-N97 VanDerWaalsContact O-CG 3.3Å; A93-N97 PolarHBondContact O-N 2.74Å; A93-N97 PolarHBondContact O-OD1 3.42Å
94I82.9Confident78Confident39 Ų3955.9 Ų55.920%0.233%0.331CS..Hα-helixtrans-64.5-44.6175.6-69.2168.1000111K10 F64 V90 T91 N97 S98K10-I94 HydrophobicContact CB-CG1 4.26Å; K10-I94 HydrophobicContact CD-CG1 4.25Å; K10-I94 HydrophobicContact CD-CG2 3.74Å; F64-I94 HydrophobicContact CD1-CG1 4.3Å; F64-I94 HydrophobicContact CE1-CG1 3.93Å; V90-I94 HydrophobicContact CG1-CD1 3.75Å; V90-I94 HydrophobicContact CG1-CG1 4.45Å; V90-I94 VanDerWaalsContact O-CG1 3.3Å; V90-I94 WeakPolarHBondContact O-CG1 3.4Å; V90-I94 PolarHBondContact O-N 3.3Å; T91-I94 PolarHBondContact O-N 3.07Å; I94-N97 PolarHBondContact O-N 3.41Å; I94-S98 PolarHBondContact O-N 3.32Å
95M77Confident77.3Confident125 Ų12559.6 Ų59.662%0.61634%0.342SS*.Hα-helixtrans-64.6-42.2176.1-72.9-173.2-179.700111.4T91 N97 S98 A99T91-M95 HydrophobicContact CG2-CE 3.78Å; T91-M95 HydrophobicContact CG2-SD 4.3Å; T91-M95 WeakPolarHBondContact O-CB 3.44Å; T91-M95 WeakPolarHBondContact O-CG 3.46Å; T91-M95 PolarHBondContact O-N 2.89Å; M95-N97 VanDerWaalsContact C-N 3.3Å; M95-N97 PolarHBondContact O-N 3.4Å; M95-S98 CarbonylContact O-C 3.42Å; M95-S98 WeakPolarHBondContact O-CB 3.41Å; M95-S98 PolarHBondContact O-N 3.45Å; M95-A99 WeakPolarHBondContact O-CB 3.12Å; M95-A99 PolarHBondContact O-N 2.65Å
96A72.4Confident76.8Confident27 Ų2756.3 Ų56.322%0.22333%0.331CS..Hα-helixtrans-58.3-43.5174.800000110.5S92 A93 S98 A99 T100S92-A96 WeakPolarHBondContact O-CB 3.23Å; S92-A96 PolarHBondContact O-N 2.73Å; A93-A96 PolarHBondContact O-N 3.39Å; A96-S98 VanDerWaalsContact C-N 3.26Å; A96-S98 PolarHBondContact O-N 3.16Å; A96-A99 PolarHBondContact O-N 2.77Å; A96-A99 VanDerWaalsContact O-N 3.14Å; A96-T100 WeakPolarHBondContact O-CB 3.2Å; A96-T100 WeakPolarHBondContact O-CG2 3.35Å; A96-T100 PolarHBondContact O-N 3.42Å; A96-T100 PolarHBondContact O-OG1 2.98Å
97N65.2Low76.2Confident30 Ų3063.8 Ų63.816%0.1636%0.361CS..Hα-helixtrans-62.3-33.1176.5-67.5-6.5000112.9R68 A93 I94 M95 A101R68-N97 WeakPolarHBondContact CD-OD1 3.42Å; R68-N97 PolarHBondContact NH1-OD1 3.45Å; A93-N97 VanDerWaalsContact O-CG 3.3Å; A93-N97 PolarHBondContact O-N 2.74Å; A93-N97 PolarHBondContact O-OD1 3.42Å; I94-N97 PolarHBondContact O-N 3.41Å; M95-N97 VanDerWaalsContact C-N 3.3Å; M95-N97 PolarHBondContact O-N 3.4Å; N97-A101 PolarHBondContact O-N 2.9Å
98S65.1Low75.7Confident79 Ų7971.9 Ų71.955%0.55240%0.398SS*.Hα-helixtrans-75.4-33.8175.3-170.10000112.7I94 M95 A96I94-S98 PolarHBondContact O-N 3.32Å; M95-S98 CarbonylContact O-C 3.42Å; M95-S98 WeakPolarHBondContact O-CB 3.41Å; M95-S98 PolarHBondContact O-N 3.45Å; A96-S98 VanDerWaalsContact C-N 3.26Å; A96-S98 PolarHBondContact O-N 3.16Å
99A57.4Low75.4Confident62 Ų6277.8 Ų77.851%0.51241%0.411SS..Hα-helixtrans-82.8-42.1-178.900000112.1M95 A96 A101 K102 A103M95-A99 WeakPolarHBondContact O-CB 3.12Å; M95-A99 PolarHBondContact O-N 2.65Å; A96-A99 PolarHBondContact O-N 2.77Å; A96-A99 VanDerWaalsContact O-N 3.14Å; A99-A101 VanDerWaalsContact C-N 3.25Å; A99-A101 PolarHBondContact O-N 2.96Å; A99-K102 WeakPolarHBondContact O-CB 3.45Å; A99-K102 PolarHBondContact O-N 3.38Å; A99-A103 PolarHBondContact O-N 3.3Å
100T53.9Low75.2Confident76 Ų7678.9 Ų78.947%0.46642%0.417SS..Hα-helixtrans-69.1-23177.153.60000112.4A96 K102 A103A96-T100 WeakPolarHBondContact O-CB 3.2Å; A96-T100 WeakPolarHBondContact O-CG2 3.35Å; A96-T100 PolarHBondContact O-N 3.42Å; A96-T100 PolarHBondContact O-OG1 2.98Å; T100-K102 PolarHBondContact O-N 2.96Å; T100-A103 CarbonylContact O-C 3.6Å; T100-A103 PolarHBondContact O-N 3.04Å
101A55.2Low75.2Confident46 Ų4684.5 Ų84.538%0.3845%0.447SS..THydrogen-bonded Turntrans-52.8-27.4166.400000111.8N97 A99 Y134N97-A101 PolarHBondContact O-N 2.9Å; A99-A101 VanDerWaalsContact C-N 3.25Å; A99-A101 PolarHBondContact O-N 2.96Å; A101-Y134 HydrophobicContact CB-CE1 4.49Å; A101-Y134 VanDerWaalsContact O-CD1 3.27Å; A101-Y134 WeakPolarHBondContact O-CD1 3.49Å
102K60.7Low75.4Confident128 Ų12881.8 Ų81.856%0.55743%0.429SS*.THydrogen-bonded Turntrans-98-11.1176.3-59.6-176.5180-178.20114A99 T100 H137A99-K102 WeakPolarHBondContact O-CB 3.45Å; A99-K102 PolarHBondContact O-N 3.38Å; T100-K102 PolarHBondContact O-N 2.96Å; K102-H137 WeakPolarHBondContact O-CB 3.34Å
103A64.6Low75.7Confident51 Ų5178.9 Ų78.942%0.42141%0.408SS..  trans-13583.2-174.100000111A99 T100A99-A103 PolarHBondContact O-N 3.3Å; T100-A103 CarbonylContact O-C 3.6Å; T100-A103 PolarHBondContact O-N 3.04Å
104I73.1Confident76.2Confident68 Ų6882 Ų8235%0.34942%0.419SS..  trans-83.5121.7165.6-58.3177.2000106.1F106 V138 S141 N142I104-F106 HydrophobicContact CG2-CD1 4.12Å; I104-F106 HydrophobicContact CG2-CE1 3.62Å; I104-F106 HydrophobicContact CG2-CZ 3.95Å; I104-V138 HydrophobicContact CB-CG2 4.19Å; I104-V138 HydrophobicContact CD1-CG2 3.91Å; I104-V138 HydrophobicContact CG1-CG2 4.26Å; I104-S141 WeakPolarHBondContact O-CB 3.27Å; I104-N142 PolarHBondContact O-ND2 3.34Å
105K79.5Confident76.7Confident171 Ų17180.2 Ų80.274%0.74341%0.41SS*.  trans-109.2123.2170-168.7178.6-178.8-175.60108.8N142K105-N142 VanDerWaalsContact CA-OD1 3.27Å; K105-N142 WeakPolarHBondContact CA-OD1 3.45Å
106F83.7Confident77.6Confident45 Ų4574.8 Ų74.820%0.19738%0.384CS..  trans-81.1148.7176.8-61.5-55.5000110.3I104 L110 L113 V138 N142 F145I104-F106 HydrophobicContact CG2-CD1 4.12Å; I104-F106 HydrophobicContact CG2-CE1 3.62Å; I104-F106 HydrophobicContact CG2-CZ 3.95Å; F106-L110 HydrophobicContact CB-CD1 3.94Å; F106-L110 HydrophobicContact CD1-CD1 3.93Å; F106-L110 HydrophobicContact CG-CD1 4.25Å; F106-L113 HydrophobicContact CE2-CD2 4.42Å; F106-L113 HydrophobicContact CZ-CD2 3.82Å; F106-V138 HydrophobicContact CE2-CG1 3.47Å; F106-V138 VanDerWaalsContact CE2-CG1 3.47Å; F106-V138 HydrophobicContact CZ-CG1 3.69Å; F106-N142 HydrophobicContact CD2-CB 4Å; F106-N142 VanDerWaalsContact CD2-CG 3.4Å; F106-N142 WeakPolarHBondContact CD2-ND2 3.38Å; F106-N142 PolarHBondContact N-OD1 3.14Å; F106-F145 AromaticContact CD2-CD1 3.21Å; F106-F145 HydrophobicContact CD2-CD1 3.21Å; F106-F145 HydrophobicContact CD2-CD2 4.45Å; F106-F145 AromaticContact CD2-CE1 3.26Å; F106-F145 HydrophobicContact CD2-CE1 3.26Å; F106-F145 AromaticContact CD2-CG 3.84Å; F106-F145 HydrophobicContact CD2-CG 3.84Å; F106-F145 AromaticContact CD2-CZ 3.96Å; F106-F145 HydrophobicContact CD2-CZ 3.96Å; F106-F145 AromaticContact CE2-CD1 3.49Å; F106-F145 HydrophobicContact CE2-CD1 3.49Å; F106-F145 VanDerWaalsContact CE2-CD1 3.49Å; F106-F145 AromaticContact CE2-CE1 3.35Å; F106-F145 HydrophobicContact CE2-CE1 3.35Å; F106-F145 HydrophobicContact CE2-CZ 4.32Å; F106-F145 HydrophobicContact CG-CD1 4.19Å; F106-F145 AromaticContact CG-CE1 3.97Å; F106-F145 HydrophobicContact CG-CE1 3.97Å; F106-F145 HydrophobicContact CG-CZ 4.23Å; F106-F145 HydrophobicContact CZ-CE1 4.13Å
107Y80.9Confident78.6Confident160 Ų16075.5 Ų75.563%0.62738%0.381SS*.  trans-73.1153.5173.1-86.5-92.7000111Y109 L110Y107-Y109 HydrophobicContact CD1-CD1 4.3Å; Y107-Y109 AromaticContact CD1-CE1 3.41Å; Y107-Y109 HydrophobicContact CD1-CE1 3.41Å; Y107-Y109 VanDerWaalsContact CD1-CE1 3.41Å; Y107-Y109 AromaticContact CD1-CZ 3.87Å; Y107-Y109 HydrophobicContact CD2-CE1 4.43Å; Y107-Y109 WeakPolarHBondContact CD2-OH 3.43Å; Y107-Y109 HydrophobicContact CE1-CE1 4.32Å; Y107-Y109 HydrophobicContact CG-CD1 4.38Å; Y107-Y109 AromaticContact CG-CE1 3.47Å; Y107-Y109 HydrophobicContact CG-CE1 3.47Å; Y107-Y109 VanDerWaalsContact CG-CE1 3.47Å; Y107-Y109 HydrophobicContact CG-CE2 4.4Å; Y107-Y109 AromaticContact CG-CZ 3.47Å; Y107-Y109 VanDerWaalsContact CG-CZ 3.47Å; Y107-Y109 VanDerWaalsContact CG-OH 3.23Å; Y107-Y109 PolarHBondContact O-N 2.87Å; Y107-Y109 VanDerWaalsContact O-N 3.14Å; Y107-L110 PolarHBondContact O-N 2.94Å; Y107-L110 VanDerWaalsContact O-N 3.1Å
108E81.3Confident79.9Confident200 Ų20074.3 Ų74.394%0.93538%0.375SS*.THydrogen-bonded Turntrans-63.8-19.8-174.6-63.2-178168.900114.3
109Y86.8Confident81.2Confident158 Ų15872.5 Ų72.562%0.6236%0.361SS*.THydrogen-bonded Turntrans-83.4-9.1178.151.7-103.4000114Y107Y107-Y109 HydrophobicContact CD1-CD1 4.3Å; Y107-Y109 AromaticContact CD1-CE1 3.41Å; Y107-Y109 HydrophobicContact CD1-CE1 3.41Å; Y107-Y109 VanDerWaalsContact CD1-CE1 3.41Å; Y107-Y109 AromaticContact CD1-CZ 3.87Å; Y107-Y109 HydrophobicContact CD2-CE1 4.43Å; Y107-Y109 WeakPolarHBondContact CD2-OH 3.43Å; Y107-Y109 HydrophobicContact CE1-CE1 4.32Å; Y107-Y109 HydrophobicContact CG-CD1 4.38Å; Y107-Y109 AromaticContact CG-CE1 3.47Å; Y107-Y109 HydrophobicContact CG-CE1 3.47Å; Y107-Y109 VanDerWaalsContact CG-CE1 3.47Å; Y107-Y109 HydrophobicContact CG-CE2 4.4Å; Y107-Y109 AromaticContact CG-CZ 3.47Å; Y107-Y109 VanDerWaalsContact CG-CZ 3.47Å; Y107-Y109 VanDerWaalsContact CG-OH 3.23Å; Y107-Y109 PolarHBondContact O-N 2.87Å; Y107-Y109 VanDerWaalsContact O-N 3.14Å
110L88.2Confident82.7Confident46 Ų4679.3 Ų79.324%0.24137%0.374CS..  trans-77.8122.7172.7-72.7171.2000109.3F106 Y107 F145 A161 R162F106-L110 HydrophobicContact CB-CD1 3.94Å; F106-L110 HydrophobicContact CD1-CD1 3.93Å; F106-L110 HydrophobicContact CG-CD1 4.25Å; Y107-L110 PolarHBondContact O-N 2.94Å; Y107-L110 VanDerWaalsContact O-N 3.1Å; L110-F145 HydrophobicContact CB-CE2 3.68Å; L110-F145 HydrophobicContact CB-CZ 4.17Å; L110-F145 WeakPolarHBondContact O-CE2 3.13Å; L110-A161 HydrophobicContact CD2-CB 3.77Å; L110-R162 CarbonylContact C-O 3.54Å; L110-R162 WeakPolarHBondContact CA-O 3.14Å
111L90.9Very high84.4Confident121 Ų12177.4 Ų77.463%0.63436%0.363SS*.  trans-80.8-50.7-179.9-62.1176.8000111.9P146 R162L111-P146 VanDerWaalsContact O-CD 3.31Å; L111-P146 WeakPolarHBondContact O-CD 3.19Å; L111-P146 WeakPolarHBondContact O-CG 3.26Å; L111-R162 HydrophobicContact CB-CB 4.41Å; L111-R162 PolarHBondContact N-O 3.36Å
112D93.2Very high86Confident8 Ų883.6 Ų83.64%0.04338%0.378CS..  trans-153.9159.5178.968.64.7000113.3R114 F145 P146 F148 A161 R162D112-R114 IonicContact OD1-NE 2.65Å; D112-R114 IonicContact OD2-CZ 2.86Å; D112-R114 IonicContact OD2-NE 3.61Å; D112-R114 PolarHBondContact OD2-NE 3.35Å; D112-R114 IonicContact OD2-NH2 3.72Å; D112-R114 PolarHBondContact OD2-NH2 3.12Å; D112-F145 VanDerWaalsContact C-CZ 3.41Å; D112-P146 WeakPolarHBondContact CA-O 3.13Å; D112-P146 HydrophobicContact CB-CB 4.43Å; D112-P146 HydrophobicContact CB-CG 3.77Å; D112-F148 HydrophobicContact CB-CD2 4.17Å; D112-F148 HydrophobicContact CB-CE2 3.85Å; D112-F148 WeakPolarHBondContact OD2-CE2 3.41Å; D112-A161 VanDerWaalsContact O-CA 3.23Å; D112-A161 WeakPolarHBondContact O-CA 3.44Å; D112-R162 PolarHBondContact O-N 2.95Å; D112-R162 VanDerWaalsContact O-N 3.08Å; D112-R162 IonicContact OD1-CZ 2.92Å; D112-R162 IonicContact OD1-NE 3.74Å; D112-R162 PolarHBondContact OD1-NE 3.02Å; D112-R162 IonicContact OD1-NH2 3.54Å; D112-R162 PolarHBondContact OD1-NH2 3.5Å; D112-R162 IonicContact OD2-CZ 3.58Å; D112-R162 IonicContact OD2-NE 2.77Å; D112-R162 IonicContact OD2-NH2 3.37Å; D112-R162 PolarHBondContact OD2-NH2 3.26Å
113L93.4Very high87.4Confident15 Ų1581.8 Ų81.88%0.07938%0.378CS..EExtended strand (participates in β ladder)trans-118.1128168.617667.8000109F106 I115 F145 P146 V147 F148 L159 A161F106-L113 HydrophobicContact CE2-CD2 4.42Å; F106-L113 HydrophobicContact CZ-CD2 3.82Å; L113-I115 HydrophobicContact CD2-CD1 4.24Å; L113-I115 HydrophobicContact CD2-CG1 4.37Å; L113-I115 HydrophobicContact CG-CG1 4.19Å; L113-F145 HydrophobicContact CB-CE1 3.48Å; L113-F145 VanDerWaalsContact CB-CE1 3.48Å; L113-F145 HydrophobicContact CB-CZ 3.73Å; L113-P146 PolarHBondContact N-O 3Å; L113-V147 HydrophobicContact CB-CG1 4.24Å; L113-V147 HydrophobicContact CB-CG2 4.36Å; L113-V147 HydrophobicContact CD2-CG1 3.98Å; L113-V147 HydrophobicContact CD2-CG2 4.48Å; L113-V147 HydrophobicContact CG-CG1 4.19Å; L113-V147 CarbonylContact O-C 3.57Å; L113-V147 WeakPolarHBondContact O-CA 3.45Å; L113-F148 PolarHBondContact O-N 2.78Å; L113-L159 HydrophobicContact CD1-CB 4.5Å; L113-L159 HydrophobicContact CD1-CD1 4.18Å; L113-A161 HydrophobicContact CD1-CB 4.15Å
114R94.8Very high88.6Confident66 Ų6679.4 Ų79.425%0.24936%0.358CS..EExtended strand (participates in β ladder)trans-119.9122178.7-70.2164.7177.7-133.5-3.8109.2D112 F148 I150 L159 Y160D112-R114 IonicContact OD1-NE 2.65Å; D112-R114 IonicContact OD2-CZ 2.86Å; D112-R114 IonicContact OD2-NE 3.61Å; D112-R114 PolarHBondContact OD2-NE 3.35Å; D112-R114 IonicContact OD2-NH2 3.72Å; D112-R114 PolarHBondContact OD2-NH2 3.12Å; R114-F148 WeakPolarHBondContact CA-O 3.36Å; R114-F148 HydrophobicContact CG-CB 3.97Å; R114-F148 HydrophobicContact CG-CD2 3.8Å; R114-F148 HydrophobicContact CG-CG 4.3Å; R114-I150 HydrophobicContact CB-CD1 4.22Å; R114-I150 HydrophobicContact CG-CD1 4.34Å; R114-L159 WeakPolarHBondContact O-CA 3.39Å; R114-L159 WeakPolarHBondContact O-CB 3.39Å; R114-Y160 HydrophobicContact CB-CD1 3.77Å; R114-Y160 HydrophobicContact CB-CE1 3.46Å; R114-Y160 VanDerWaalsContact CB-CE1 3.46Å; R114-Y160 VanDerWaalsContact CD-CE1 3.49Å; R114-Y160 WeakPolarHBondContact CD-OH 3.47Å; R114-Y160 HydrophobicContact CG-CE1 4.13Å; R114-Y160 PolarHBondContact N-O 3.38Å; R114-Y160 PolarHBondContact NE-OH 2.99Å; R114-Y160 PolarHBondContact NH1-OH 2.92Å; R114-Y160 PolarHBondContact O-N 3.37Å
115I94.5Very high89.4Confident3 Ų382.5 Ų82.52%0.01537%0.365CS..EExtended strand (participates in β ladder)trans-111.9110.4-179.1-54.8176.4000108.3L113 T127 F130 I131 V147 F148 L149 I150 L159L113-I115 HydrophobicContact CD2-CD1 4.24Å; L113-I115 HydrophobicContact CD2-CG1 4.37Å; L113-I115 HydrophobicContact CG-CG1 4.19Å; I115-T127 HydrophobicContact CG2-CG2 3.6Å; I115-F130 HydrophobicContact CD1-CD1 4.44Å; I115-F130 HydrophobicContact CD1-CE1 3.98Å; I115-I131 HydrophobicContact CG2-CD1 4.28Å; I115-V147 HydrophobicContact CD1-CG1 4.25Å; I115-F148 PolarHBondContact N-O 2.92Å; I115-L149 HydrophobicContact CB-CD2 3.92Å; I115-L149 HydrophobicContact CD1-CD2 4.02Å; I115-L149 HydrophobicContact CG1-CD2 4.38Å; I115-L149 HydrophobicContact CG2-CD2 4.47Å; I115-I150 PolarHBondContact O-N 3.04Å; I115-L159 HydrophobicContact CG1-CB 4.28Å
116H94.4Very high89.9Confident11 Ų1176.8 Ų76.85%0.05135%0.354CS..EExtended strand (participates in β ladder)trans-90.7126.4174.1-66.1-107.3000109.1I150 Y152 P157 W158 Y160H116-I150 WeakPolarHBondContact CA-O 3.45Å; H116-I150 WeakPolarHBondContact NE2-CD1 3.42Å; H116-Y152 HydrophobicContact CB-CD2 4.45Å; H116-Y152 AromaticContact CE1-CE2 3.61Å; H116-Y152 AromaticContact ND1-CD2 3.41Å; H116-Y152 WeakPolarHBondContact ND1-CD2 3.38Å; H116-Y152 AromaticContact ND1-CE2 3.11Å; H116-Y152 WeakPolarHBondContact ND1-CE2 3.45Å; H116-P157 CarbonylContact O-C 3.59Å; H116-P157 WeakPolarHBondContact O-CA 2.93Å; H116-W158 WeakPolarHBondContact CA-O 3.11Å; H116-W158 HydrophobicContact CB-CD2 3.98Å; H116-W158 HydrophobicContact CB-CG 4.01Å; H116-W158 HydrophobicContact CB-CZ2 4.24Å; H116-W158 WeakPolarHBondContact CB-O 3.41Å; H116-W158 AromaticContact CD2-CD2 3.87Å; H116-W158 AromaticContact CD2-CE2 3.61Å; H116-W158 AromaticContact CD2-CE3 3.98Å; H116-W158 AromaticContact CD2-CH2 3.59Å; H116-W158 AromaticContact CD2-CZ2 3.45Å; H116-W158 VanDerWaalsContact CD2-CZ2 3.45Å; H116-W158 WeakPolarHBondContact CD2-CZ2 3.47Å; H116-W158 AromaticContact CD2-CZ3 3.88Å; H116-W158 AromaticContact CE1-CH2 3.74Å; H116-W158 AromaticContact CE1-CZ2 3.39Å; H116-W158 WeakPolarHBondContact CE1-CZ2 3.27Å; H116-W158 AromaticContact CG-CD2 3.92Å; H116-W158 AromaticContact CG-CE2 3.36Å; H116-W158 AromaticContact CG-CZ2 3.45Å; H116-W158 VanDerWaalsContact CG-CZ2 3.45Å; H116-W158 AromaticContact CG-NE1 3.65Å; H116-W158 PolarHBondContact N-O 3.34Å; H116-W158 AromaticContact ND1-CE2 3.7Å; H116-W158 AromaticContact ND1-CZ2 3.39Å; H116-W158 WeakPolarHBondContact ND1-CZ2 3.34Å; H116-W158 AromaticContact ND1-NE1 3.96Å; H116-W158 AromaticContact NE2-CH2 3.38Å; H116-W158 WeakPolarHBondContact NE2-CH2 3.15Å; H116-W158 AromaticContact NE2-CZ2 3.45Å; H116-W158 WeakPolarHBondContact NE2-CZ2 3.49Å; H116-W158 PolarHBondContact O-N 2.86Å; H116-W158 VanDerWaalsContact O-O 3.12Å; H116-Y160 AromaticContact NE2-CE1 3.54Å
117Y94.2Very high90.3Very high42 Ų4276 Ų7617%0.16535%0.354CS..EExtended strand (participates in β ladder)trans-149.8156.9-179.377.9-71.9000111.8P119 R128 I131 L149 I150 P151 Y152Y117-P119 HydrophobicContact CE2-CB 4.38Å; Y117-P119 HydrophobicContact CE2-CG 4.06Å; Y117-R128 HydrophobicContact CD2-CG 3.71Å; Y117-R128 HydrophobicContact CE2-CG 3.91Å; Y117-I131 HydrophobicContact CD1-CD1 3.73Å; Y117-I131 HydrophobicContact CD2-CD1 4.08Å; Y117-I131 HydrophobicContact CE1-CD1 3.87Å; Y117-I131 HydrophobicContact CE2-CD1 4.19Å; Y117-I131 HydrophobicContact CG-CD1 3.85Å; Y117-L149 HydrophobicContact CE1-CB 4.16Å; Y117-I150 PolarHBondContact N-O 2.7Å; Y117-I150 VanDerWaalsContact N-O 3.14Å; Y117-P151 HydrophobicContact CE1-CB 4.31Å; Y117-P151 CarbonylContact O-C 3.52Å; Y117-P151 VanDerWaalsContact O-CA 3.26Å; Y117-P151 WeakPolarHBondContact O-CA 3.22Å; Y117-Y152 PolarHBondContact O-N 3.18Å
118C92.9Very high90.8Very high5 Ų572.1 Ų72.13%0.03434%0.337CS..  trans-100.3116.8173.5-179.10000110.5R120 S121 S124 Y152C118-R120 PolarHBondContact O-N 3.49Å; C118-R120 VanDerWaalsContact O-N 3.13Å; C118-S121 PolarHBondContact O-N 3.31Å; C118-S121 WeakPolarHBondContact SG-CB 3.4Å; C118-S121 PolarHBondContact SG-N 3.49Å; C118-S121 VanDerWaalsContact SG-N 3.43Å; C118-S124 WeakPolarHBondContact CB-OG 3.2Å; C118-S124 PolarHBondContact N-OG 3.08Å; C118-S124 WeakPolarHBondContact O-CB 3.45Å; C118-Y152 WeakPolarHBondContact CA-O 3.47Å; C118-Y152 WeakPolarHBondContact CB-O 3.45Å; C118-Y152 PolarHBondContact SG-O 3.07Å
119P91.1Very high91.3Very high41 Ų4167.7 Ų67.727%0.26632%0.317SS..SBendtrans-59.7-27.8-176.6-27.435.6000114.8Y117 R128 P151Y117-P119 HydrophobicContact CE2-CB 4.38Å; Y117-P119 HydrophobicContact CE2-CG 4.06Å; P119-R128 VanDerWaalsContact O-CD 3.29Å; P119-R128 WeakPolarHBondContact O-CD 3.22Å; P119-P151 HydrophobicContact CG-CB 3.67Å
120R89.8Confident91.4Very high205 Ų20563.4 Ų63.477%0.77430%0.302SS*.SBendtrans-109.5-12.8-173.9-63-176.2-177.4179.20114.4C118 Y153C118-R120 PolarHBondContact O-N 3.49Å; C118-R120 VanDerWaalsContact O-N 3.13Å; R120-Y153 HydrophobicContact CG-CE1 4.18Å
121S89.3Confident91.5Very high36 Ų3662 Ų6225%0.25229%0.294SS..  trans-77.6142.2-177.6-176.90000111.4C118 V123 S124C118-S121 PolarHBondContact O-N 3.31Å; C118-S121 WeakPolarHBondContact SG-CB 3.4Å; C118-S121 PolarHBondContact SG-N 3.49Å; C118-S121 VanDerWaalsContact SG-N 3.43Å; S121-V123 VanDerWaalsContact C-N 3.25Å; S121-V123 PolarHBondContact O-N 3.42Å; S121-V123 PolarHBondContact OG-N 2.74Å; S121-V123 VanDerWaalsContact OG-N 3.14Å; S121-S124 PolarHBondContact O-N 2.93Å
122Y89.4Confident91.5Very high176 Ų17662 Ų6269%0.6930%0.295SS*.SBendtrans-63.1-35168.8-174.8-98.5000111.6S124 R125Y122-S124 PolarHBondContact O-N 2.79Å; Y122-R125 WeakPolarHBondContact O-CB 3.49Å; Y122-R125 PolarHBondContact O-N 3.3Å
123V88.6Confident91.3Very high90 Ų9064.8 Ų64.855%0.54531%0.312SS..THydrogen-bonded Turntrans-60-30.9179.9-170.90000111.4S121 E156 P157S121-V123 VanDerWaalsContact C-N 3.25Å; S121-V123 PolarHBondContact O-N 3.42Å; S121-V123 PolarHBondContact OG-N 2.74Å; S121-V123 VanDerWaalsContact OG-N 3.14Å; V123-E156 HydrophobicContact CG1-CG 4.17Å; V123-P157 HydrophobicContact CG1-CG 4.5Å
124S90.7Very high91Very high0 Ų068.4 Ų68.40%033%0.326CS..THydrogen-bonded Turntrans-9211.7176.5-55.50000114.3C118 S121 Y122 G126 T127 R128C118-S124 WeakPolarHBondContact CB-OG 3.2Å; C118-S124 PolarHBondContact N-OG 3.08Å; C118-S124 WeakPolarHBondContact O-CB 3.45Å; S121-S124 PolarHBondContact O-N 2.93Å; Y122-S124 PolarHBondContact O-N 2.79Å; S124-G126 PolarHBondContact O-N 2.93Å; S124-T127 PolarHBondContact O-N 3.35Å; S124-R128 WeakPolarHBondContact O-CG 3.47Å; S124-R128 PolarHBondContact O-N 2.9Å
125R90.8Very high90.8Very high134 Ų13465.6 Ų65.651%0.50632%0.315SS..Hα-helixtrans-56.3-48.3179.4180-176.7174.1-177.31.3111.9Y122 T127 R128 E129Y122-R125 WeakPolarHBondContact O-CB 3.49Å; Y122-R125 PolarHBondContact O-N 3.3Å; R125-T127 PolarHBondContact O-N 3.43Å; R125-R128 PolarHBondContact O-N 2.96Å; R125-E129 PolarHBondContact O-N 3.44Å
126G89.5Confident90.5Very high50 Ų5069 Ų6952%0.51534%0.337SS..Hα-helixtrans-64.8-38.9179.600000112.8S124 E129 F130S124-G126 PolarHBondContact O-N 2.93Å; G126-E129 PolarHBondContact O-N 3.31Å; G126-F130 WeakPolarHBondContact O-CB 3.36Å; G126-F130 PolarHBondContact O-N 2.93Å
127T91.6Very high90.2Very high30 Ų3072 Ų7218%0.18435%0.351CS..Hα-helixtrans-65.9-39.8175.7-45.50000111.8I115 S124 R125 F130 I131 P157I115-T127 HydrophobicContact CG2-CG2 3.6Å; S124-T127 PolarHBondContact O-N 3.35Å; R125-T127 PolarHBondContact O-N 3.43Å; T127-F130 WeakPolarHBondContact O-CB 3.29Å; T127-F130 PolarHBondContact O-N 2.91Å; T127-I131 HydrophobicContact CG2-CD1 4.12Å; T127-I131 WeakPolarHBondContact O-CD1 3.36Å; T127-I131 WeakPolarHBondContact O-CG1 3.2Å; T127-I131 PolarHBondContact O-N 3.31Å; T127-P157 HydrophobicContact CG2-CB 4.32Å; T127-P157 VanDerWaalsContact OG1-CB 3.22Å; T127-P157 WeakPolarHBondContact OG1-CB 3.48Å
128R91.2Very high89.8Confident77 Ų7770.2 Ų70.229%0.29135%0.345SS..Hα-helixtrans-63.9-47.5174.7-72.2-176.2-65.3117.9-8.2111.6Y117 P119 S124 R125 F130 I131 D132Y117-R128 HydrophobicContact CD2-CG 3.71Å; Y117-R128 HydrophobicContact CE2-CG 3.91Å; P119-R128 VanDerWaalsContact O-CD 3.29Å; P119-R128 WeakPolarHBondContact O-CD 3.22Å; S124-R128 WeakPolarHBondContact O-CG 3.47Å; S124-R128 PolarHBondContact O-N 2.9Å; R125-R128 PolarHBondContact O-N 2.96Å; R128-F130 VanDerWaalsContact C-N 3.25Å; R128-F130 PolarHBondContact O-N 3.49Å; R128-I131 WeakPolarHBondContact O-CB 3.49Å; R128-I131 PolarHBondContact O-N 3.08Å; R128-I131 VanDerWaalsContact O-N 3.08Å; R128-D132 PolarHBondContact O-N 3.1Å
129E91.4Very high89.7Confident108 Ų10876.1 Ų76.151%0.50537%0.366SS..Hα-helixtrans-59.1-38.6175.6-173.4177.716900112R125 G126 T133R125-E129 PolarHBondContact O-N 3.44Å; G126-E129 PolarHBondContact O-N 3.31Å; E129-T133 WeakPolarHBondContact O-CB 3.23Å; E129-T133 PolarHBondContact O-N 3.14Å; E129-T133 PolarHBondContact O-OG1 3.27Å
130F89.7Confident89.6Confident68 Ų6882.7 Ų82.730%0.29839%0.391SS..Hα-helixtrans-61.6-47.9172.3175.7-94.5000112.6I115 G126 T127 R128 D132 Y134 L135 V138I115-F130 HydrophobicContact CD1-CD1 4.44Å; I115-F130 HydrophobicContact CD1-CE1 3.98Å; G126-F130 WeakPolarHBondContact O-CB 3.36Å; G126-F130 PolarHBondContact O-N 2.93Å; T127-F130 WeakPolarHBondContact O-CB 3.29Å; T127-F130 PolarHBondContact O-N 2.91Å; R128-F130 VanDerWaalsContact C-N 3.25Å; R128-F130 PolarHBondContact O-N 3.49Å; F130-D132 VanDerWaalsContact C-N 3.35Å; F130-D132 PolarHBondContact O-N 3.29Å; F130-Y134 HydrophobicContact CD2-CD2 4.14Å; F130-Y134 HydrophobicContact CD2-CG 4.2Å; F130-Y134 HydrophobicContact CE2-CG 4.46Å; F130-Y134 WeakPolarHBondContact O-CA 3.48Å; F130-Y134 WeakPolarHBondContact O-CB 3.21Å; F130-Y134 PolarHBondContact O-N 3.27Å; F130-L135 PolarHBondContact O-N 2.88Å; F130-L135 VanDerWaalsContact O-N 3.12Å; F130-V138 HydrophobicContact CZ-CG2 4.35Å
131I90.6Very high89.5Confident16 Ų1674.8 Ų74.88%0.08237%0.367CS..Hα-helixtrans-60.3-45.3178.6-71.8164.6000110.6I115 Y117 T127 R128 L135 L149I115-I131 HydrophobicContact CG2-CD1 4.28Å; Y117-I131 HydrophobicContact CD1-CD1 3.73Å; Y117-I131 HydrophobicContact CD2-CD1 4.08Å; Y117-I131 HydrophobicContact CE1-CD1 3.87Å; Y117-I131 HydrophobicContact CE2-CD1 4.19Å; Y117-I131 HydrophobicContact CG-CD1 3.85Å; T127-I131 HydrophobicContact CG2-CD1 4.12Å; T127-I131 WeakPolarHBondContact O-CD1 3.36Å; T127-I131 WeakPolarHBondContact O-CG1 3.2Å; T127-I131 PolarHBondContact O-N 3.31Å; R128-I131 WeakPolarHBondContact O-CB 3.49Å; R128-I131 PolarHBondContact O-N 3.08Å; R128-I131 VanDerWaalsContact O-N 3.08Å; I131-L135 HydrophobicContact CG2-CD2 4.09Å; I131-L135 WeakPolarHBondContact O-CB 3.33Å; I131-L149 HydrophobicContact CD1-CD1 4.47Å; I131-L149 HydrophobicContact CD1-CD2 3.87Å; I131-L149 HydrophobicContact CG1-CD1 4.48Å; I131-L149 HydrophobicContact CG1-CD2 3.88Å; I131-L149 HydrophobicContact CG2-CD1 3.64Å
132D90.6Very high89.4Confident120 Ų12073.7 Ų73.764%0.64236%0.359SS*.Hα-helixtrans-73.8-40.1-175.3-64.5-24.9000111.8R128 F130R128-D132 PolarHBondContact O-N 3.1Å; F130-D132 VanDerWaalsContact C-N 3.35Å; F130-D132 PolarHBondContact O-N 3.29Å
133T88.8Confident89.4Confident68 Ų6870.9 Ų70.942%0.41736%0.362SS..Hα-helixtrans-93.2-41.1-170.7-49.80000113.1E129 H137E129-T133 WeakPolarHBondContact O-CB 3.23Å; E129-T133 PolarHBondContact O-N 3.14Å; E129-T133 PolarHBondContact O-OG1 3.27Å; T133-H137 PolarHBondContact O-CD2 3.43Å
134Y87.9Confident89.5Confident91 Ų9170.5 Ų70.536%0.35738%0.376SS..THydrogen-bonded Turntrans-109.8-33.1-166.2-63.5-87.1000113.5A101 F130 P136 H137 V138A101-Y134 HydrophobicContact CB-CE1 4.49Å; A101-Y134 VanDerWaalsContact O-CD1 3.27Å; A101-Y134 WeakPolarHBondContact O-CD1 3.49Å; F130-Y134 HydrophobicContact CD2-CD2 4.14Å; F130-Y134 HydrophobicContact CD2-CG 4.2Å; F130-Y134 HydrophobicContact CE2-CG 4.46Å; F130-Y134 WeakPolarHBondContact O-CA 3.48Å; F130-Y134 WeakPolarHBondContact O-CB 3.21Å; F130-Y134 PolarHBondContact O-N 3.27Å; Y134-P136 VanDerWaalsContact C-CD 3.41Å; Y134-P136 VanDerWaalsContact C-N 3.34Å; Y134-H137 WeakPolarHBondContact O-CB 3.33Å; Y134-H137 PolarHBondContact O-N 3.49Å; Y134-V138 WeakPolarHBondContact O-CG2 3.1Å; Y134-V138 PolarHBondContact O-N 3.18Å
135L89.1Confident89.5Confident6 Ų671.9 Ų71.93%0.03138%0.382CS..Hα-helixtrans-56.3-37.6-178.7-175.265.1000114.3F130 I131 H137 V138 R139 V147 L149F130-L135 PolarHBondContact O-N 2.88Å; F130-L135 VanDerWaalsContact O-N 3.12Å; I131-L135 HydrophobicContact CG2-CD2 4.09Å; I131-L135 WeakPolarHBondContact O-CB 3.33Å; L135-H137 VanDerWaalsContact C-N 3.26Å; L135-H137 PolarHBondContact O-N 3.43Å; L135-V138 PolarHBondContact O-N 3.14Å; L135-R139 HydrophobicContact CD1-CG 4.39Å; L135-R139 HydrophobicContact CG-CG 4.48Å; L135-R139 WeakPolarHBondContact O-CG 3.31Å; L135-R139 PolarHBondContact O-N 3.37Å; L135-V147 HydrophobicContact CD1-CB 4.28Å; L135-V147 HydrophobicContact CD1-CG1 3.67Å; L135-L149 HydrophobicContact CD2-CD1 3.71Å; L135-L149 HydrophobicContact CD2-CD2 3.79Å; L135-L149 HydrophobicContact CD2-CG 4.03Å
136P89.4Confident89.6Confident74 Ų7468 Ų6848%0.48138%0.375SS..Hα-helixtrans-58.9-39174.5-25.335.6000112.4Y134 K140Y134-P136 VanDerWaalsContact C-CD 3.41Å; Y134-P136 VanDerWaalsContact C-N 3.34Å; P136-K140 PolarHBondContact O-N 3.04Å
137H86.8Confident89.8Confident75 Ų7566.2 Ų66.235%0.34735%0.353SS..Hα-helixtrans-71.5-40.8177.5-58.9-58.4000112K102 T133 Y134 L135 R139 K140 S141K102-H137 WeakPolarHBondContact O-CB 3.34Å; T133-H137 PolarHBondContact O-CD2 3.43Å; Y134-H137 WeakPolarHBondContact O-CB 3.33Å; Y134-H137 PolarHBondContact O-N 3.49Å; L135-H137 VanDerWaalsContact C-N 3.26Å; L135-H137 PolarHBondContact O-N 3.43Å; H137-R139 VanDerWaalsContact C-N 3.33Å; H137-R139 PolarHBondContact O-N 3.13Å; H137-K140 PolarHBondContact O-N 3.08Å; H137-S141 PolarHBondContact O-N 3.47Å; H137-S141 PolarHBondContact O-OG 2.67Å
138V87.1Confident89.9Confident4 Ų469.2 Ų69.22%0.02436%0.364CS..Hα-helixtrans-57.9-45.2173.7176.40000111.1I104 F106 F130 Y134 L135 K140 S141 N142I104-V138 HydrophobicContact CB-CG2 4.19Å; I104-V138 HydrophobicContact CD1-CG2 3.91Å; I104-V138 HydrophobicContact CG1-CG2 4.26Å; F106-V138 HydrophobicContact CE2-CG1 3.47Å; F106-V138 VanDerWaalsContact CE2-CG1 3.47Å; F106-V138 HydrophobicContact CZ-CG1 3.69Å; F130-V138 HydrophobicContact CZ-CG2 4.35Å; Y134-V138 WeakPolarHBondContact O-CG2 3.1Å; Y134-V138 PolarHBondContact O-N 3.18Å; L135-V138 PolarHBondContact O-N 3.14Å; V138-K140 PolarHBondContact O-N 2.99Å; V138-S141 PolarHBondContact O-N 3.35Å; V138-N142 PolarHBondContact O-N 3.49Å; V138-N142 VanDerWaalsContact O-N 3.08Å; V138-N142 PolarHBondContact O-ND2 2.88Å
139R90.2Very high90.1Very high129 Ų12968.3 Ų68.349%0.48737%0.365SS..Hα-helixtrans-64.3-39.1176.8-73.6179.5169.7-171.9-3.6112.3L135 H137 S141 N142 V147L135-R139 HydrophobicContact CD1-CG 4.39Å; L135-R139 HydrophobicContact CG-CG 4.48Å; L135-R139 WeakPolarHBondContact O-CG 3.31Å; L135-R139 PolarHBondContact O-N 3.37Å; H137-R139 VanDerWaalsContact C-N 3.33Å; H137-R139 PolarHBondContact O-N 3.13Å; R139-S141 VanDerWaalsContact C-N 3.34Å; R139-S141 PolarHBondContact O-N 2.96Å; R139-N142 CarbonylContact O-C 3.53Å; R139-N142 PolarHBondContact O-N 2.86Å; R139-V147 PolarHBondContact NH2-O 2.83Å
140K89.6Confident90.2Very high179 Ų17965.1 Ų65.178%0.77835%0.351SS*.Hα-helixtrans-64.4-37.2175.6-175.6175.3-178.5178.10112.5P136 H137 V138 N142P136-K140 PolarHBondContact O-N 3.04Å; H137-K140 PolarHBondContact O-N 3.08Å; V138-K140 PolarHBondContact O-N 2.99Å; K140-N142 VanDerWaalsContact C-N 3.34Å
141S87.1Confident90.4Very high40 Ų4065.2 Ų65.228%0.2836%0.358SS..Hα-helixtrans-77-18177.6-67.60000114.1I104 H137 V138 R139I104-S141 WeakPolarHBondContact O-CB 3.27Å; H137-S141 PolarHBondContact O-N 3.47Å; H137-S141 PolarHBondContact O-OG 2.67Å; V138-S141 PolarHBondContact O-N 3.35Å; R139-S141 VanDerWaalsContact C-N 3.34Å; R139-S141 PolarHBondContact O-N 2.96Å
142N88.3Confident90.3Very high13 Ų1370 Ų707%0.0738%0.376CS..SBendtrans-127.870.7-178.6-56.7-75.7000111I104 K105 F106 V138 R139 K140 G144 F145I104-N142 PolarHBondContact O-ND2 3.34Å; K105-N142 VanDerWaalsContact CA-OD1 3.27Å; K105-N142 WeakPolarHBondContact CA-OD1 3.45Å; F106-N142 HydrophobicContact CD2-CB 4Å; F106-N142 VanDerWaalsContact CD2-CG 3.4Å; F106-N142 WeakPolarHBondContact CD2-ND2 3.38Å; F106-N142 PolarHBondContact N-OD1 3.14Å; V138-N142 PolarHBondContact O-N 3.49Å; V138-N142 VanDerWaalsContact O-N 3.08Å; V138-N142 PolarHBondContact O-ND2 2.88Å; R139-N142 CarbonylContact O-C 3.53Å; R139-N142 PolarHBondContact O-N 2.86Å; K140-N142 VanDerWaalsContact C-N 3.34Å; N142-G144 PolarHBondContact O-N 3.47Å; N142-F145 HydrophobicContact CB-CB 3.79Å; N142-F145 PolarHBondContact O-N 3.03Å
143P89Confident90.2Very high116 Ų11671.6 Ų71.675%0.75337%0.374SS*.THydrogen-bonded Turntrans-59.9128.6176.526.8-33.8000109.8F145P143-F145 VanDerWaalsContact C-N 3.33Å; P143-F145 PolarHBondContact O-N 3.5Å
144G89.3Confident89.9Confident83 Ų8372.2 Ų72.286%0.85640%0.395SS*.THydrogen-bonded Turntrans86.4-13.3177.800000115.9N142 P146N142-G144 PolarHBondContact O-N 3.47Å; G144-P146 WeakPolarHBondContact O-CD 3.21Å
145F91.5Very high89.7Confident29 Ų2971 Ų7113%0.12740%0.396CS..  trans-76.2120.2176.7179.6-104.7000111F106 L110 D112 L113 N142 P143 V147F106-F145 AromaticContact CD2-CD1 3.21Å; F106-F145 HydrophobicContact CD2-CD1 3.21Å; F106-F145 HydrophobicContact CD2-CD2 4.45Å; F106-F145 AromaticContact CD2-CE1 3.26Å; F106-F145 HydrophobicContact CD2-CE1 3.26Å; F106-F145 AromaticContact CD2-CG 3.84Å; F106-F145 HydrophobicContact CD2-CG 3.84Å; F106-F145 AromaticContact CD2-CZ 3.96Å; F106-F145 HydrophobicContact CD2-CZ 3.96Å; F106-F145 AromaticContact CE2-CD1 3.49Å; F106-F145 HydrophobicContact CE2-CD1 3.49Å; F106-F145 VanDerWaalsContact CE2-CD1 3.49Å; F106-F145 AromaticContact CE2-CE1 3.35Å; F106-F145 HydrophobicContact CE2-CE1 3.35Å; F106-F145 HydrophobicContact CE2-CZ 4.32Å; F106-F145 HydrophobicContact CG-CD1 4.19Å; F106-F145 AromaticContact CG-CE1 3.97Å; F106-F145 HydrophobicContact CG-CE1 3.97Å; F106-F145 HydrophobicContact CG-CZ 4.23Å; F106-F145 HydrophobicContact CZ-CE1 4.13Å; L110-F145 HydrophobicContact CB-CE2 3.68Å; L110-F145 HydrophobicContact CB-CZ 4.17Å; L110-F145 WeakPolarHBondContact O-CE2 3.13Å; D112-F145 VanDerWaalsContact C-CZ 3.41Å; L113-F145 HydrophobicContact CB-CE1 3.48Å; L113-F145 VanDerWaalsContact CB-CE1 3.48Å; L113-F145 HydrophobicContact CB-CZ 3.73Å; N142-F145 HydrophobicContact CB-CB 3.79Å; N142-F145 PolarHBondContact O-N 3.03Å; P143-F145 VanDerWaalsContact C-N 3.33Å; P143-F145 PolarHBondContact O-N 3.5Å; F145-V147 HydrophobicContact CD1-CG2 3.64Å; F145-V147 HydrophobicContact CE1-CG2 3.84Å; F145-V147 PolarHBondContact O-N 2.84Å
146P93Very high89.6Confident53 Ų5377.6 Ų77.634%0.34443%0.427SS..  trans-74.6121-17728.9-32.7000111.5L111 D112 L113 G144 F148L111-P146 VanDerWaalsContact O-CD 3.31Å; L111-P146 WeakPolarHBondContact O-CD 3.19Å; L111-P146 WeakPolarHBondContact O-CG 3.26Å; D112-P146 WeakPolarHBondContact CA-O 3.13Å; D112-P146 HydrophobicContact CB-CB 4.43Å; D112-P146 HydrophobicContact CB-CG 3.77Å; L113-P146 PolarHBondContact N-O 3Å; G144-P146 WeakPolarHBondContact O-CD 3.21Å; P146-F148 HydrophobicContact CB-CE2 3.85Å; P146-F148 HydrophobicContact CB-CZ 3.96Å; P146-F148 HydrophobicContact CG-CE2 4.46Å
147V93.1Very high89.8Confident11 Ų1175.5 Ų75.57%0.06741%0.413CS..EExtended strand (participates in β ladder)trans-116.6111.9172.5-171.40000110.2L113 I115 L135 R139 F145L113-V147 HydrophobicContact CB-CG1 4.24Å; L113-V147 HydrophobicContact CB-CG2 4.36Å; L113-V147 HydrophobicContact CD2-CG1 3.98Å; L113-V147 HydrophobicContact CD2-CG2 4.48Å; L113-V147 HydrophobicContact CG-CG1 4.19Å; L113-V147 CarbonylContact O-C 3.57Å; L113-V147 WeakPolarHBondContact O-CA 3.45Å; I115-V147 HydrophobicContact CD1-CG1 4.25Å; L135-V147 HydrophobicContact CD1-CB 4.28Å; L135-V147 HydrophobicContact CD1-CG1 3.67Å; R139-V147 PolarHBondContact NH2-O 2.83Å; F145-V147 HydrophobicContact CD1-CG2 3.64Å; F145-V147 HydrophobicContact CE1-CG2 3.84Å; F145-V147 PolarHBondContact O-N 2.84Å
148F94.6Very high90Very high93 Ų9377.7 Ų77.741%0.40842%0.418SS..EExtended strand (participates in β ladder)trans-97.3132.2-179.3-58.3-77.4000111.4D112 L113 R114 I115 P146 I150D112-F148 HydrophobicContact CB-CD2 4.17Å; D112-F148 HydrophobicContact CB-CE2 3.85Å; D112-F148 WeakPolarHBondContact OD2-CE2 3.41Å; L113-F148 PolarHBondContact O-N 2.78Å; R114-F148 WeakPolarHBondContact CA-O 3.36Å; R114-F148 HydrophobicContact CG-CB 3.97Å; R114-F148 HydrophobicContact CG-CD2 3.8Å; R114-F148 HydrophobicContact CG-CG 4.3Å; I115-F148 PolarHBondContact N-O 2.92Å; P146-F148 HydrophobicContact CB-CE2 3.85Å; P146-F148 HydrophobicContact CB-CZ 3.96Å; P146-F148 HydrophobicContact CG-CE2 4.46Å; F148-I150 HydrophobicContact CB-CG1 4.45Å
149L94.3Very high90.3Very high58 Ų5882.9 Ų82.930%0.30445%0.445SS..EExtended strand (participates in β ladder)trans-105.2120.4172.2-60.4-176.9000108.7I115 Y117 I131 L135I115-L149 HydrophobicContact CB-CD2 3.92Å; I115-L149 HydrophobicContact CD1-CD2 4.02Å; I115-L149 HydrophobicContact CG1-CD2 4.38Å; I115-L149 HydrophobicContact CG2-CD2 4.47Å; Y117-L149 HydrophobicContact CE1-CB 4.16Å; I131-L149 HydrophobicContact CD1-CD1 4.47Å; I131-L149 HydrophobicContact CD1-CD2 3.87Å; I131-L149 HydrophobicContact CG1-CD1 4.48Å; I131-L149 HydrophobicContact CG1-CD2 3.88Å; I131-L149 HydrophobicContact CG2-CD1 3.64Å; L135-L149 HydrophobicContact CD2-CD1 3.71Å; L135-L149 HydrophobicContact CD2-CD2 3.79Å; L135-L149 HydrophobicContact CD2-CG 4.03Å
150I93.7Very high90.4Very high41 Ų4180 Ų8021%0.2144%0.435CS..EExtended strand (participates in β ladder)trans-120100.6-173.3-50.5171.3000109R114 I115 H116 Y117 F148 Y152R114-I150 HydrophobicContact CB-CD1 4.22Å; R114-I150 HydrophobicContact CG-CD1 4.34Å; I115-I150 PolarHBondContact O-N 3.04Å; H116-I150 WeakPolarHBondContact CA-O 3.45Å; H116-I150 WeakPolarHBondContact NE2-CD1 3.42Å; Y117-I150 PolarHBondContact N-O 2.7Å; Y117-I150 VanDerWaalsContact N-O 3.14Å; F148-I150 HydrophobicContact CB-CG1 4.45Å; I150-Y152 HydrophobicContact CB-CE2 4.2Å; I150-Y152 HydrophobicContact CG2-CD2 3.84Å; I150-Y152 HydrophobicContact CG2-CE2 3.24Å; I150-Y152 PolarHBondContact O-N 2.92Å
151P93.3Very high90.4Very high71 Ų7173.9 Ų73.946%0.46142%0.418SS..EExtended strand (participates in β ladder)trans-76.112418029.7-32.6000111.3Y117 P119Y117-P151 HydrophobicContact CE1-CB 4.31Å; Y117-P151 CarbonylContact O-C 3.52Å; Y117-P151 VanDerWaalsContact O-CA 3.26Å; Y117-P151 WeakPolarHBondContact O-CA 3.22Å; P119-P151 HydrophobicContact CG-CB 3.67Å
152Y89.5Confident90.5Very high115 Ų11578.7 Ų78.745%0.45143%0.43SS..  trans-125.7134.4172.1-78.1-76.7000110.8H116 Y117 C118 I150H116-Y152 HydrophobicContact CB-CD2 4.45Å; H116-Y152 AromaticContact CE1-CE2 3.61Å; H116-Y152 AromaticContact ND1-CD2 3.41Å; H116-Y152 WeakPolarHBondContact ND1-CD2 3.38Å; H116-Y152 AromaticContact ND1-CE2 3.11Å; H116-Y152 WeakPolarHBondContact ND1-CE2 3.45Å; Y117-Y152 PolarHBondContact O-N 3.18Å; C118-Y152 WeakPolarHBondContact CA-O 3.47Å; C118-Y152 WeakPolarHBondContact CB-O 3.45Å; C118-Y152 PolarHBondContact SG-O 3.07Å; I150-Y152 HydrophobicContact CB-CE2 4.2Å; I150-Y152 HydrophobicContact CG2-CD2 3.84Å; I150-Y152 HydrophobicContact CG2-CE2 3.24Å; I150-Y152 PolarHBondContact O-N 2.92Å
153Y88.6Confident90.6Very high154 Ų15482 Ų8260%0.60445%0.448SS*.THydrogen-bonded Turntrans-84.7135.6173.9-65.8-80.1000110.7R120 V155R120-Y153 HydrophobicContact CG-CE1 4.18Å; Y153-V155 VanDerWaalsContact C-N 3.3Å; Y153-V155 PolarHBondContact O-N 3.5Å
154G82.6Confident90.7Very high82 Ų8280.2 Ų80.285%0.84543%0.432SS*.THydrogen-bonded Turntrans75.88.7174.700000116
155V83.3Confident90.7Very high65 Ų6580 Ų8039%0.39441%0.408SS..  trans-109.2141.6177.9-171.90000109.9Y153Y153-V155 VanDerWaalsContact C-N 3.3Å; Y153-V155 PolarHBondContact O-N 3.5Å
156E87.8Confident90.7Very high145 Ų14583 Ų8368%0.67843%0.425SS*.  trans-60.3140.6171.9-168.2174.6177.600110.1V123 W158V123-E156 HydrophobicContact CG1-CG 4.17Å; E156-W158 VanDerWaalsContact O-CD1 3.3Å; E156-W158 PolarHBondContact O-N 2.69Å
157P91.9Very high90.6Very high29 Ų2984.9 Ų84.919%0.18843%0.43CS..  trans-66.3135.9177.229.3-36.1000111H116 V123 T127H116-P157 CarbonylContact O-C 3.59Å; H116-P157 WeakPolarHBondContact O-CA 2.93Å; V123-P157 HydrophobicContact CG1-CG 4.5Å; T127-P157 HydrophobicContact CG2-CB 4.32Å; T127-P157 VanDerWaalsContact OG1-CB 3.22Å; T127-P157 WeakPolarHBondContact OG1-CB 3.48Å
158W92.9Very high90.4Very high121 Ų12189.8 Ų89.846%0.45845%0.454SS..EExtended strand (participates in β ladder)trans-145.9160.817460-84000109.8H116 E156 Y160H116-W158 WeakPolarHBondContact CA-O 3.11Å; H116-W158 HydrophobicContact CB-CD2 3.98Å; H116-W158 HydrophobicContact CB-CG 4.01Å; H116-W158 HydrophobicContact CB-CZ2 4.24Å; H116-W158 WeakPolarHBondContact CB-O 3.41Å; H116-W158 AromaticContact CD2-CD2 3.87Å; H116-W158 AromaticContact CD2-CE2 3.61Å; H116-W158 AromaticContact CD2-CE3 3.98Å; H116-W158 AromaticContact CD2-CH2 3.59Å; H116-W158 AromaticContact CD2-CZ2 3.45Å; H116-W158 VanDerWaalsContact CD2-CZ2 3.45Å; H116-W158 WeakPolarHBondContact CD2-CZ2 3.47Å; H116-W158 AromaticContact CD2-CZ3 3.88Å; H116-W158 AromaticContact CE1-CH2 3.74Å; H116-W158 AromaticContact CE1-CZ2 3.39Å; H116-W158 WeakPolarHBondContact CE1-CZ2 3.27Å; H116-W158 AromaticContact CG-CD2 3.92Å; H116-W158 AromaticContact CG-CE2 3.36Å; H116-W158 AromaticContact CG-CZ2 3.45Å; H116-W158 VanDerWaalsContact CG-CZ2 3.45Å; H116-W158 AromaticContact CG-NE1 3.65Å; H116-W158 PolarHBondContact N-O 3.34Å; H116-W158 AromaticContact ND1-CE2 3.7Å; H116-W158 AromaticContact ND1-CZ2 3.39Å; H116-W158 WeakPolarHBondContact ND1-CZ2 3.34Å; H116-W158 AromaticContact ND1-NE1 3.96Å; H116-W158 AromaticContact NE2-CH2 3.38Å; H116-W158 WeakPolarHBondContact NE2-CH2 3.15Å; H116-W158 AromaticContact NE2-CZ2 3.45Å; H116-W158 WeakPolarHBondContact NE2-CZ2 3.49Å; H116-W158 PolarHBondContact O-N 2.86Å; H116-W158 VanDerWaalsContact O-O 3.12Å; E156-W158 VanDerWaalsContact O-CD1 3.3Å; E156-W158 PolarHBondContact O-N 2.69Å; W158-Y160 AromaticContact CE3-CD1 3.91Å; W158-Y160 HydrophobicContact CE3-CD1 3.91Å; W158-Y160 AromaticContact CH2-CD1 3.81Å; W158-Y160 HydrophobicContact CH2-CD1 3.81Å; W158-Y160 AromaticContact CH2-CE1 3.74Å; W158-Y160 HydrophobicContact CH2-CE1 3.74Å; W158-Y160 AromaticContact CZ3-CD1 3.14Å; W158-Y160 HydrophobicContact CZ3-CD1 3.14Å; W158-Y160 AromaticContact CZ3-CE1 3.6Å; W158-Y160 HydrophobicContact CZ3-CE1 3.6Å; W158-Y160 AromaticContact CZ3-CG 3.95Å; W158-Y160 HydrophobicContact CZ3-CG 3.95Å
159L92Very high90.1Very high113 Ų11389.6 Ų89.659%0.59246%0.458SS*.EExtended strand (participates in β ladder)trans-135.7154.2174.36484.8000109.6L113 R114 I115L113-L159 HydrophobicContact CD1-CB 4.5Å; L113-L159 HydrophobicContact CD1-CD1 4.18Å; R114-L159 WeakPolarHBondContact O-CA 3.39Å; R114-L159 WeakPolarHBondContact O-CB 3.39Å; I115-L159 HydrophobicContact CG1-CB 4.28Å
160Y92.5Very high89.8Confident69 Ų6992 Ų9227%0.27147%0.469SS..EExtended strand (participates in β ladder)trans-144.7149.2168.573.7-77.7000109.7R114 H116 W158 R162R114-Y160 HydrophobicContact CB-CD1 3.77Å; R114-Y160 HydrophobicContact CB-CE1 3.46Å; R114-Y160 VanDerWaalsContact CB-CE1 3.46Å; R114-Y160 VanDerWaalsContact CD-CE1 3.49Å; R114-Y160 WeakPolarHBondContact CD-OH 3.47Å; R114-Y160 HydrophobicContact CG-CE1 4.13Å; R114-Y160 PolarHBondContact N-O 3.38Å; R114-Y160 PolarHBondContact NE-OH 2.99Å; R114-Y160 PolarHBondContact NH1-OH 2.92Å; R114-Y160 PolarHBondContact O-N 3.37Å; H116-Y160 AromaticContact NE2-CE1 3.54Å; W158-Y160 AromaticContact CE3-CD1 3.91Å; W158-Y160 HydrophobicContact CE3-CD1 3.91Å; W158-Y160 AromaticContact CH2-CD1 3.81Å; W158-Y160 HydrophobicContact CH2-CD1 3.81Å; W158-Y160 AromaticContact CH2-CE1 3.74Å; W158-Y160 HydrophobicContact CH2-CE1 3.74Å; W158-Y160 AromaticContact CZ3-CD1 3.14Å; W158-Y160 HydrophobicContact CZ3-CD1 3.14Å; W158-Y160 AromaticContact CZ3-CE1 3.6Å; W158-Y160 HydrophobicContact CZ3-CE1 3.6Å; W158-Y160 AromaticContact CZ3-CG 3.95Å; W158-Y160 HydrophobicContact CZ3-CG 3.95Å; Y160-R162 HydrophobicContact CD2-CG 3.87Å; Y160-R162 HydrophobicContact CE2-CG 3.74Å
161A90.9Very high89.4Confident51 Ų5196.3 Ų96.342%0.42149%0.491SS..EExtended strand (participates in β ladder)trans-117.6141.8171.900000108.3L110 D112 L113L110-A161 HydrophobicContact CD2-CB 3.77Å; D112-A161 VanDerWaalsContact O-CA 3.23Å; D112-A161 WeakPolarHBondContact O-CA 3.44Å; L113-A161 HydrophobicContact CD1-CB 4.15Å
162R87.9Confident89.1Confident140 Ų14098.5 Ų98.553%0.52849%0.494SS..  trans-111.10174.6-67.6-174.3-68166.110.6110.5L110 L111 D112 Y160L110-R162 CarbonylContact C-O 3.54Å; L110-R162 WeakPolarHBondContact CA-O 3.14Å; L111-R162 HydrophobicContact CB-CB 4.41Å; L111-R162 PolarHBondContact N-O 3.36Å; D112-R162 PolarHBondContact O-N 2.95Å; D112-R162 VanDerWaalsContact O-N 3.08Å; D112-R162 IonicContact OD1-CZ 2.92Å; D112-R162 IonicContact OD1-NE 3.74Å; D112-R162 PolarHBondContact OD1-NE 3.02Å; D112-R162 IonicContact OD1-NH2 3.54Å; D112-R162 PolarHBondContact OD1-NH2 3.5Å; D112-R162 IonicContact OD2-CZ 3.58Å; D112-R162 IonicContact OD2-NE 2.77Å; D112-R162 IonicContact OD2-NH2 3.37Å; D112-R162 PolarHBondContact OD2-NH2 3.26Å; Y160-R162 HydrophobicContact CD2-CG 3.87Å; Y160-R162 HydrophobicContact CE2-CG 3.74Å

Retrieved 162 of 162 residues in 169.8 ms (Link to these results)

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