A0A060YWL3_ONCMY Loading...

Nucleotide triphosphate diphosphatase NUDT15

AlphaFold DB , UniProt , Accession A0A060YWL3, Species ONCMY (Oncorhynchus mykiss, Rainbow trout), Gene LOC110527216, Length 151 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
1M44.3Very low68.9Low243 Ų243159.1 Ų159.1100%1.19780%0.796SS**  091.20-72.2-175.9-88.700107.7Q3M1-Q3 PolarHBondContact O-N 2.87Å
2T47.4Very low71.3Confident137 Ų137147.5 Ų147.584%0.8475%0.747SS**  trans-73113.1175.236.70000107.8N4T2-N4 PolarHBondContact O-N 3.32Å
3Q56Low73.4Confident177 Ų177141.2 Ų141.283%0.82772%0.719SS**  trans-61.3109.9168.7-77.4-175.6-0.700107.5M1 C5M1-Q3 PolarHBondContact O-N 2.87Å; Q3-C5 VanDerWaalsContact C-N 3.26Å; Q3-C5 PolarHBondContact O-N 3.02Å
4N55.3Low75.2Confident152 Ų152131.5 Ų131.581%0.81367%0.672SS**  trans-62.391.8166.4-108.7-9.3000107.4T2 R6T2-N4 PolarHBondContact O-N 3.32Å; N4-R6 PolarHBondContact O-N 3.24Å
5C59.4Low76.8Confident113 Ų113122.9 Ų122.976%0.76463%0.629SS**  trans-66.689.3167-75.90000107.4Q3Q3-C5 VanDerWaalsContact C-N 3.26Å; Q3-C5 PolarHBondContact O-N 3.02Å
6R61.9Low78.2Confident224 Ų224115.8 Ų115.885%0.84560%0.595SS**PPolyproline II helixtrans-59125.5163.4-74.7-176.1179.4-178.2-0.1106.4N4 L8N4-R6 PolarHBondContact O-N 3.24Å; R6-L8 PolarHBondContact O-N 2.86Å
7P67.9Low79.4Confident123 Ų123108.9 Ų108.980%0.79956%0.56SS**PPolyproline II helixtrans-56.2131.1177.321.4-30.2000108.7K9P7-K9 PolarHBondContact O-N 2.82Å
8L80.9Confident80.4Confident160 Ų160102.9 Ų102.984%0.83853%0.529SS*.PPolyproline II helixtrans-57.8124.9176.5-72.4167.6000108.3R6 R10R6-L8 PolarHBondContact O-N 2.86Å; L8-R10 PolarHBondContact O-N 3.35Å
9K91Very high81.4Confident150 Ų15097.5 Ų97.565%0.65250%0.501SS*.PPolyproline II helixtrans-64127.6175-167.3177-171.21790108.2P7 Q88P7-K9 PolarHBondContact O-N 2.82Å; K9-Q88 PolarHBondContact NZ-O 3.46Å
10R95.5Very high82.2Confident214 Ų21493.5 Ų93.581%0.80848%0.481SS*.  trans-107.5156.2176-70.8-179177.1153.8-1.1110L8L8-R10 PolarHBondContact O-N 3.35Å
11P97.8Very high82.9Confident57 Ų5789.3 Ų89.337%0.3746%0.46SS..  trans-60.4146.5172.8-17.230.1000110.8H90 I92P11-H90 WeakPolarHBondContact CA-O 3.31Å; P11-H90 HydrophobicContact CB-CB 4.49Å; P11-H90 VanDerWaalsContact CG-CE1 3.48Å; P11-H90 WeakPolarHBondContact CG-CE1 3.31Å; P11-I92 HydrophobicContact CB-CG1 4.3Å
12G98.1Very high85.4Confident20 Ų2081 Ų8121%0.20643%0.426CS..EExtended strand (participates in β ladder)trans-75.4163.5162.800000111.3H90 Y91 I92G12-H90 PolarHBondContact N-O 3.44Å; G12-Y91 WeakPolarHBondContact O-CA 3.21Å; G12-I92 PolarHBondContact O-N 2.98Å
13V98.8Very high87.7Confident65 Ų6576.7 Ų76.739%0.39440%0.404SS..EExtended strand (participates in β ladder)trans-118.4127.7170.8-175.20000108.2L49 I92 I94V13-L49 HydrophobicContact CG1-CB 4.07Å; V13-L49 HydrophobicContact CG1-CD2 3.97Å; V13-L49 PolarHBondContact O-N 3.35Å; V13-I92 WeakPolarHBondContact CA-O 3.24Å; V13-I94 HydrophobicContact CG1-CD1 3.5Å
14G98.6Very high89.5Confident6 Ų671.1 Ų71.16%0.06238%0.377CS..EExtended strand (participates in β ladder)trans-132.7165.4174.800000111.9G47 I92 T93 I94G14-G47 CarbonylContact C-O 3.45Å; G14-G47 WeakPolarHBondContact CA-O 3.45Å; G14-I92 PolarHBondContact N-O 3.35Å; G14-T93 CarbonylContact O-C 3.54Å; G14-T93 VanDerWaalsContact O-CA 3.31Å; G14-T93 WeakPolarHBondContact O-CA 3.21Å; G14-I94 PolarHBondContact O-N 3.33Å
15V98.9Very high91.3Very high3 Ų368.3 Ų68.32%0.01837%0.37CS..EExtended strand (participates in β ladder)trans-120128.6173.8-179.10000108.2V17 G46 G47 L49 C58 A59 I94 M96V15-V17 HydrophobicContact CG1-CG2 4.36Å; V15-G46 CarbonylContact O-C 3.55Å; V15-G46 WeakPolarHBondContact O-CA 3.5Å; V15-G47 PolarHBondContact N-O 3.22Å; V15-G47 PolarHBondContact O-N 3.48Å; V15-G47 VanDerWaalsContact O-N 3.08Å; V15-L49 HydrophobicContact CG2-CB 4.34Å; V15-L49 HydrophobicContact CG2-CD1 4.18Å; V15-C58 HydrophobicContact CB-CB 4.26Å; V15-C58 VanDerWaalsContact CB-SG 3.57Å; V15-C58 HydrophobicContact CG2-CB 3.86Å; V15-C58 VanDerWaalsContact CG2-SG 3.52Å; V15-A59 HydrophobicContact CG1-CB 4.27Å; V15-I94 CarbonylContact C-O 3.55Å; V15-I94 VanDerWaalsContact CA-O 3.28Å; V15-I94 WeakPolarHBondContact CA-O 3.2Å; V15-I94 HydrophobicContact CG2-CB 4.44Å; V15-M96 HydrophobicContact CG1-CB 4.4Å; V15-M96 HydrophobicContact CG1-CG 3.66Å
16G98.8Very high93Very high8 Ų866 Ų668%0.08236%0.355CS..EExtended strand (participates in β ladder)trans-113.1142.6169.500000110I94 I95 M96G16-I94 PolarHBondContact N-O 2.92Å; G16-I95 WeakPolarHBondContact O-CA 3.35Å; G16-M96 PolarHBondContact O-N 3.11Å
17V98.9Very high94.8Very high0 Ų055.8 Ų55.80%032%0.318CS..EExtended strand (participates in β ladder)trans-118.4117.7-171.7-166.10000111.8V15 V19 P45 A59 V63 L71 M96V15-V17 HydrophobicContact CG1-CG2 4.36Å; V17-V19 VanDerWaalsContact C-N 3.32Å; V17-V19 HydrophobicContact CB-CG2 4.16Å; V17-V19 HydrophobicContact CG1-CG2 3.81Å; V17-V19 PolarHBondContact O-N 3.28Å; V17-P45 PolarHBondContact N-O 3.06Å; V17-A59 HydrophobicContact CG1-CB 4.38Å; V17-A59 HydrophobicContact CG2-CB 3.58Å; V17-V63 HydrophobicContact CB-CG2 3.76Å; V17-V63 HydrophobicContact CG1-CG2 3.94Å; V17-V63 HydrophobicContact CG2-CG2 3.83Å; V17-L71 HydrophobicContact CG1-CD1 3.86Å; V17-M96 CarbonylContact C-O 3.58Å; V17-M96 WeakPolarHBondContact CA-O 3.25Å
18L98.6Very high96.2Very high0 Ų050 Ų500%028%0.28CS..EExtended strand (participates in β ladder)trans-74.787.5165.6-65.6164.4000108.4V28 L44 A77 I95 M96 Q97 G98 W124 L140 F145 P147L18-V28 HydrophobicContact CD2-CG1 3.97Å; L18-V28 HydrophobicContact CD2-CG2 4.34Å; L18-L44 HydrophobicContact CD2-CD1 3.88Å; L18-L44 HydrophobicContact CD2-CD2 3.86Å; L18-L44 HydrophobicContact CG-CD1 4.07Å; L18-A77 HydrophobicContact CD1-CB 4.13Å; L18-I95 HydrophobicContact CD1-CG2 3.63Å; L18-I95 HydrophobicContact CG-CG2 3.79Å; L18-M96 PolarHBondContact N-O 3.04Å; L18-Q97 HydrophobicContact CB-CB 4.08Å; L18-Q97 HydrophobicContact CB-CG 4.07Å; L18-Q97 HydrophobicContact CD1-CB 4.48Å; L18-Q97 WeakPolarHBondContact O-CA 3.28Å; L18-Q97 WeakPolarHBondContact O-CG 3.47Å; L18-G98 PolarHBondContact O-N 3.28Å; L18-G98 VanDerWaalsContact O-N 3.11Å; L18-W124 HydrophobicContact CD2-CH2 4.42Å; L18-W124 HydrophobicContact CD2-CZ3 3.83Å; L18-L140 HydrophobicContact CD1-CD2 4.28Å; L18-L140 HydrophobicContact CD2-CD2 4.33Å; L18-F145 HydrophobicContact CD1-CD1 4.32Å; L18-F145 HydrophobicContact CD1-CE1 3.46Å; L18-F145 VanDerWaalsContact CD1-CE1 3.46Å; L18-F145 HydrophobicContact CD1-CZ 4.02Å; L18-P147 HydrophobicContact CD1-CB 4.35Å
19V98.6Very high97Very high1 Ų142.4 Ų42.41%0.00624%0.24CC..EExtended strand (participates in β ladder)trans-79.4121.4175.8-177.10000109.1V17 V28 L29 P45 V63 L71 G98 V100 W121V17-V19 VanDerWaalsContact C-N 3.32Å; V17-V19 HydrophobicContact CB-CG2 4.16Å; V17-V19 HydrophobicContact CG1-CG2 3.81Å; V17-V19 PolarHBondContact O-N 3.28Å; V19-V28 VanDerWaalsContact O-CA 3.28Å; V19-V28 WeakPolarHBondContact O-CA 3.43Å; V19-L29 HydrophobicContact CB-CB 3.89Å; V19-L29 HydrophobicContact CG1-CB 4.36Å; V19-L29 PolarHBondContact O-N 3.19Å; V19-P45 HydrophobicContact CG2-CG 4.04Å; V19-V63 HydrophobicContact CG2-CG1 4.07Å; V19-V63 HydrophobicContact CG2-CG2 3.7Å; V19-L71 HydrophobicContact CB-CD2 4.49Å; V19-L71 HydrophobicContact CG1-CD2 3.81Å; V19-L71 HydrophobicContact CG2-CD2 4.13Å; V19-G98 WeakPolarHBondContact CA-O 3.38Å; V19-V100 HydrophobicContact CG1-CG2 3.79Å; V19-W121 HydrophobicContact CG1-CH2 3.93Å; V19-W121 HydrophobicContact CG1-CZ3 4.34Å; V19-W121 WeakPolarHBondContact O-CZ3 3.28Å
20T98.1Very high97.4Very high16 Ų1635.3 Ų35.310%0.09821%0.21CC..EExtended strand (participates in β ladder)trans-114.7156176.359.20000110.8V28 G98 E99 V100 F148T20-V28 HydrophobicContact CG2-CG2 4.26Å; T20-G98 PolarHBondContact N-O 3.44Å; T20-G98 PolarHBondContact OG1-O 3.21Å; T20-E99 CarbonylContact O-C 3.54Å; T20-E99 VanDerWaalsContact O-CA 3.28Å; T20-E99 WeakPolarHBondContact O-CA 3.43Å; T20-V100 PolarHBondContact O-N 2.76Å; T20-F148 HydrophobicContact CG2-CE1 3.58Å; T20-F148 HydrophobicContact CG2-CZ 3.71Å
21D96.9Very high97.5Very high6 Ų625.2 Ų25.23%0.03217%0.172CC..EExtended strand (participates in β ladder)trans-136.8135.5174.2-18014.3000111.5A23 H24 V100 R102 W121D21-A23 VanDerWaalsContact CG-N 3.32Å; D21-A23 PolarHBondContact O-N 3.32Å; D21-A23 PolarHBondContact OD1-N 3.32Å; D21-A23 WeakPolarHBondContact OD2-CB 3.46Å; D21-H24 HydrophobicContact CB-CB 4.43Å; D21-H24 CarbonylContact O-C 3.37Å; D21-H24 VanDerWaalsContact O-C 3.22Å; D21-H24 PolarHBondContact O-N 2.97Å; D21-H24 IonicContact OD2-CD2 3.34Å; D21-H24 PolarHBondContact OD2-CD2 3.33Å; D21-V100 HydrophobicContact CB-CB 4.18Å; D21-V100 HydrophobicContact CB-CG2 3.98Å; D21-R102 WeakPolarHBondContact OD1-CD 3.48Å; D21-W121 HydrophobicContact CB-CH2 3.48Å; D21-W121 VanDerWaalsContact CB-CH2 3.48Å; D21-W121 HydrophobicContact CB-CZ2 3.78Å; D21-W121 HydrophobicContact CB-CZ3 3.91Å
22S95.1Very high97.5Very high69 Ų6925.5 Ų25.548%0.48317%0.167SC..THydrogen-bonded Turntrans-48.7-32.3166.964.10000114.2H24 R102S22-H24 VanDerWaalsContact C-N 3.35Å; S22-R102 WeakPolarHBondContact OG-CD 3.48Å
23A96.2Very high97.4Very high46 Ų4626.2 Ų26.238%0.3816%0.164SC..THydrogen-bonded Turntrans-75.5-22.6176.500000113.6D21D21-A23 VanDerWaalsContact CG-N 3.32Å; D21-A23 PolarHBondContact O-N 3.32Å; D21-A23 PolarHBondContact OD1-N 3.32Å; D21-A23 WeakPolarHBondContact OD2-CB 3.46Å
24H94.8Very high97.2Very high60 Ų6026.9 Ų26.928%0.27816%0.161SC..EExtended strand (participates in β ladder)trans-124.272.2-173.9-62.3-75.2000109.2D21 S22 S26 C27 W121D21-H24 HydrophobicContact CB-CB 4.43Å; D21-H24 CarbonylContact O-C 3.37Å; D21-H24 VanDerWaalsContact O-C 3.22Å; D21-H24 PolarHBondContact O-N 2.97Å; D21-H24 IonicContact OD2-CD2 3.34Å; D21-H24 PolarHBondContact OD2-CD2 3.33Å; S22-H24 VanDerWaalsContact C-N 3.35Å; H24-S26 PolarHBondContact O-N 3.02Å; H24-C27 HydrophobicContact CB-CB 3.79Å; H24-C27 VanDerWaalsContact O-CB 3.29Å; H24-C27 WeakPolarHBondContact O-CB 3.47Å; H24-C27 PolarHBondContact O-N 2.92Å; H24-W121 HydrophobicContact CB-CB 4.18Å; H24-W121 HydrophobicContact CB-CD2 4.04Å; H24-W121 HydrophobicContact CB-CE3 4.2Å; H24-W121 HydrophobicContact CB-CG 4.04Å; H24-W121 AromaticContact CD2-CD1 3.34Å; H24-W121 AromaticContact CD2-CD2 3.68Å; H24-W121 AromaticContact CD2-CE2 3.5Å; H24-W121 AromaticContact CD2-CG 3.59Å; H24-W121 AromaticContact CD2-NE1 3.26Å; H24-W121 PolarHBondContact CD2-NE1 2.95Å; H24-W121 VanDerWaalsContact CD2-NE1 3.26Å; H24-W121 AromaticContact CE1-CD1 3.6Å; H24-W121 AromaticContact CG-CD1 3.72Å; H24-W121 AromaticContact CG-CD2 3.87Å; H24-W121 AromaticContact CG-CG 3.58Å; H24-W121 AromaticContact ND1-CD1 3.86Å; H24-W121 AromaticContact ND1-CG 3.91Å; H24-W121 AromaticContact NE2-CD1 3.27Å; H24-W121 VanDerWaalsContact NE2-CD1 3.27Å; H24-W121 AromaticContact NE2-CG 3.95Å; H24-W121 AromaticContact NE2-NE1 3.33Å; H24-W121 PolarHBondContact NE2-NE1 2.88Å
25S93.2Very high96.7Very high93 Ų9328.3 Ų28.365%0.6517%0.17SC*.EExtended strand (participates in β ladder)trans-54.5133.1-177.3-55.40000112C27S25-C27 PolarHBondContact O-N 3.04Å; S25-C27 VanDerWaalsContact O-N 3.12Å
26S95.4Very high96.1Very high64 Ų6432.4 Ų32.445%0.44821%0.205SC..EExtended strand (participates in β ladder)trans60.113.8-178.1-52.10000115.1H24 Q123 W124 F148H24-S26 PolarHBondContact O-N 3.02Å; S26-Q123 WeakPolarHBondContact O-CA 3.2Å; S26-W124 PolarHBondContact O-N 3.29Å; S26-F148 VanDerWaalsContact C-CZ 3.44Å; S26-F148 VanDerWaalsContact O-CE2 3.26Å; S26-F148 WeakPolarHBondContact O-CE2 3.46Å
27C97.8Very high95.4Very high11 Ų1135.8 Ų35.87%0.07422%0.219CC..EExtended strand (participates in β ladder)trans-98.6149.2174.7-63.10000112.1H24 S25 W121 T122 Q123 F148H24-C27 HydrophobicContact CB-CB 3.79Å; H24-C27 VanDerWaalsContact O-CB 3.29Å; H24-C27 WeakPolarHBondContact O-CB 3.47Å; H24-C27 PolarHBondContact O-N 2.92Å; S25-C27 PolarHBondContact O-N 3.04Å; S25-C27 VanDerWaalsContact O-N 3.12Å; C27-W121 HydrophobicContact CB-CB 4.07Å; C27-W121 HydrophobicContact CB-CE3 4.26Å; C27-T122 CarbonylContact C-O 3.37Å; C27-T122 WeakPolarHBondContact CA-O 3.13Å; C27-Q123 VanDerWaalsContact SG-CG 3.56Å; C27-F148 WeakPolarHBondContact O-CZ 3.26Å
28V98.3Very high94.8Very high0 Ų036.5 Ų36.50%023%0.227CC..EExtended strand (participates in β ladder)trans-121.7146.5168.7171.50000108.7L18 V19 T20 L30 L44 T122 W124 F127 F148L18-V28 HydrophobicContact CD2-CG1 3.97Å; L18-V28 HydrophobicContact CD2-CG2 4.34Å; V19-V28 VanDerWaalsContact O-CA 3.28Å; V19-V28 WeakPolarHBondContact O-CA 3.43Å; T20-V28 HydrophobicContact CG2-CG2 4.26Å; V28-L30 PolarHBondContact O-N 2.87Å; V28-L44 HydrophobicContact CG1-CD2 3.79Å; V28-T122 PolarHBondContact N-O 2.97Å; V28-T122 PolarHBondContact O-N 2.94Å; V28-W124 HydrophobicContact CG2-CE3 4.17Å; V28-F127 HydrophobicContact CB-CE1 4.14Å; V28-F127 HydrophobicContact CB-CZ 3.76Å; V28-F127 HydrophobicContact CG1-CZ 4.02Å; V28-F127 HydrophobicContact CG2-CZ 4.5Å; V28-F148 HydrophobicContact CG2-CE2 4.08Å; V28-F148 HydrophobicContact CG2-CZ 3.9Å
29L98.4Very high94.5Very high1 Ų144 Ų441%0.00526%0.26CS..EExtended strand (participates in β ladder)trans-72.3121.7176.2-160.871.8000111.1V19 P45 A67 P108 W119 W121V19-L29 HydrophobicContact CB-CB 3.89Å; V19-L29 HydrophobicContact CG1-CB 4.36Å; V19-L29 PolarHBondContact O-N 3.19Å; L29-P45 HydrophobicContact CD2-CG 4.05Å; L29-A67 HydrophobicContact CD2-CB 4.08Å; L29-P108 HydrophobicContact CD1-CB 4.09Å; L29-P108 HydrophobicContact CD1-CG 3.71Å; L29-P108 HydrophobicContact CD2-CB 4Å; L29-W119 HydrophobicContact CD1-CB 3.92Å; L29-W119 HydrophobicContact CD2-CB 4.15Å; L29-W119 HydrophobicContact CD2-CD2 4.01Å; L29-W119 HydrophobicContact CD2-CE3 3.95Å; L29-W119 HydrophobicContact CD2-CG 4.11Å; L29-W119 HydrophobicContact CG-CB 4.07Å; L29-W119 HydrophobicContact CG-CD2 4.33Å; L29-W119 HydrophobicContact CG-CE3 3.91Å; L29-W119 HydrophobicContact CG-CG 4.43Å; L29-W121 HydrophobicContact CB-CE3 4.24Å; L29-W121 HydrophobicContact CB-CH2 4.38Å; L29-W121 HydrophobicContact CB-CZ3 4Å; L29-W121 HydrophobicContact CD1-CD2 3.84Å; L29-W121 HydrophobicContact CD1-CE3 4.05Å; L29-W121 HydrophobicContact CD1-CG 4.37Å; L29-W121 HydrophobicContact CD1-CH2 4.23Å; L29-W121 HydrophobicContact CD1-CZ2 4.04Å; L29-W121 HydrophobicContact CD1-CZ3 4.25Å
30L98.2Very high94.4Very high2 Ų245.5 Ų45.51%0.0128%0.275CS..EExtended strand (participates in β ladder)trans-118.7141.6174.3-69-172.9000111.6V28 Y42 Q43 L44 W119 T120 T122 F127 L137V28-L30 PolarHBondContact O-N 2.87Å; L30-Y42 HydrophobicContact CB-CD1 4.36Å; L30-Q43 WeakPolarHBondContact CA-O 3.46Å; L30-L44 HydrophobicContact CD2-CD2 3.97Å; L30-W119 VanDerWaalsContact C-CE3 3.49Å; L30-W119 CarbonylContact O-C 3.46Å; L30-W119 WeakPolarHBondContact O-CA 3.38Å; L30-T120 PolarHBondContact N-O 3.04Å; L30-T120 PolarHBondContact O-N 3.49Å; L30-T122 HydrophobicContact CD1-CG2 4.11Å; L30-F127 HydrophobicContact CD1-CD1 3.92Å; L30-F127 HydrophobicContact CD1-CD2 4.16Å; L30-F127 HydrophobicContact CD1-CE1 3.66Å; L30-F127 HydrophobicContact CD1-CE2 3.92Å; L30-F127 HydrophobicContact CD1-CG 4.15Å; L30-F127 HydrophobicContact CD1-CZ 3.65Å; L30-F127 HydrophobicContact CD2-CE1 4.42Å; L30-F127 HydrophobicContact CD2-CE2 3.81Å; L30-F127 HydrophobicContact CD2-CZ 3.63Å; L30-F127 HydrophobicContact CG-CE1 3.98Å; L30-F127 HydrophobicContact CG-CE2 4.22Å; L30-F127 HydrophobicContact CG-CZ 3.69Å; L30-L137 HydrophobicContact CD2-CD2 3.75Å
31G97.9Very high94.4Very high1 Ų145.8 Ų45.81%0.0128%0.277CS..EExtended strand (participates in β ladder)trans-120.8153.3171.600000111.2Y42 Q43 N116 G118 W119G31-Y42 CarbonylContact O-C 3.57Å; G31-Y42 VanDerWaalsContact O-CA 3.24Å; G31-Y42 WeakPolarHBondContact O-CA 3.33Å; G31-Q43 PolarHBondContact N-O 3.04Å; G31-Q43 PolarHBondContact O-N 2.86Å; G31-N116 VanDerWaalsContact C-OD1 3.29Å; G31-N116 VanDerWaalsContact CA-OD1 3.32Å; G31-N116 WeakPolarHBondContact CA-OD1 3.41Å; G31-G118 VanDerWaalsContact CA-O 3.24Å; G31-G118 WeakPolarHBondContact CA-O 3.48Å; G31-W119 VanDerWaalsContact CA-CE3 3.49Å; G31-W119 VanDerWaalsContact CA-CZ3 3.49Å; G31-W119 VanDerWaalsContact N-CE3 3.35Å; G31-W119 VanDerWaalsContact N-CZ3 3.29Å
32K97.5Very high94.4Very high64 Ų6448.9 Ų48.928%0.27829%0.289SS..EExtended strand (participates in β ladder)trans-105118177.2-169.6175.2175.6-168.50110.9G40 Y42 N116 E117K32-G40 WeakPolarHBondContact CE-O 3.34Å; K32-Y42 HydrophobicContact CB-CD1 4.24Å; K32-Y42 HydrophobicContact CB-CE1 4.13Å; K32-Y42 HydrophobicContact CD-CE1 4.37Å; K32-Y42 HydrophobicContact CG-CE1 4.47Å; K32-N116 PolarHBondContact N-OD1 3.12Å; K32-N116 PolarHBondContact O-OD1 3.02Å; K32-E117 HydrophobicContact CB-CB 4.2Å; K32-E117 WeakPolarHBondContact CD-OE2 3.39Å; K32-E117 IonicContact NZ-OE2 3.73Å; K32-E117 PolarHBondContact O-N 3.38Å
33R96.9Very high94.6Very high34 Ų3446 Ų4613%0.12827%0.268CS..EExtended strand (participates in β ladder)trans-65.2131.9-171.7-73-179.866.485.8-2.1112.9M37 G38 G40 T41 Q43R33-M37 VanDerWaalsContact CZ-O 3.27Å; R33-M37 PolarHBondContact NE-O 3.15Å; R33-M37 PolarHBondContact NH2-O 2.74Å; R33-G38 WeakPolarHBondContact CB-O 3.37Å; R33-G40 PolarHBondContact O-N 3.19Å; R33-T41 PolarHBondContact N-O 3.25Å; R33-Q43 HydrophobicContact CG-CB 3.94Å; R33-Q43 HydrophobicContact CG-CG 3.81Å
34K95.1Very high94.7Very high79 Ų7944.5 Ų44.534%0.34325%0.253SS..  trans-99.9-16164.4-65.8-179.8-179.7166.20113.1P113 E114 K115 N116 E117K34-P113 VanDerWaalsContact CD-O 3.32Å; K34-P113 WeakPolarHBondContact CD-O 3.32Å; K34-P113 PolarHBondContact NZ-O 3.31Å; K34-E114 WeakPolarHBondContact CB-O 3.49Å; K34-K115 PolarHBondContact N-O 2.81Å; K34-N116 WeakPolarHBondContact CE-O 3.28Å; K34-N116 PolarHBondContact NZ-O 2.72Å; K34-E117 HydrophobicContact CD-CG 4.22Å; K34-E117 HydrophobicContact CG-CG 3.89Å
35S88.2Confident94.9Very high36 Ų3641.7 Ų41.725%0.25224%0.24SC..SBendtrans-57.3150.6178.1-49.40000112.4M37 K39S35-M37 VanDerWaalsContact C-N 3.29Å; S35-M37 PolarHBondContact O-N 2.92Å; S35-K39 VanDerWaalsContact O-CA 3.29Å; S35-K39 WeakPolarHBondContact O-CA 3.01Å; S35-K39 VanDerWaalsContact O-CB 3.25Å; S35-K39 WeakPolarHBondContact O-CB 3.5Å; S35-K39 PolarHBondContact O-N 3.46Å
36A84.6Confident95.1Very high90 Ų9038 Ų3874%0.74422%0.217SC*.SBendtrans-57-40.9-178.200000113.1
37M85.3Confident95.2Very high78 Ų7836 Ų3638%0.38421%0.206SC..THydrogen-bonded Turntrans-80.8121.8174.7-61.1-75.967.800110.6R33 S35 K39 E87R33-M37 VanDerWaalsContact CZ-O 3.27Å; R33-M37 PolarHBondContact NE-O 3.15Å; R33-M37 PolarHBondContact NH2-O 2.74Å; S35-M37 VanDerWaalsContact C-N 3.29Å; S35-M37 PolarHBondContact O-N 2.92Å; M37-K39 VanDerWaalsContact C-N 3.33Å; M37-E87 HydrophobicContact CE-CB 4.5Å
38G85.5Confident95.3Very high16 Ų1640.6 Ų40.617%0.16523%0.227CC..THydrogen-bonded Turntrans67.428-177.500000114R33 G40 T41R33-G38 WeakPolarHBondContact CB-O 3.37Å; G38-G40 PolarHBondContact O-N 3.02Å; G38-T41 WeakPolarHBondContact O-CB 3.45Å; G38-T41 PolarHBondContact O-N 3.25Å; G38-T41 PolarHBondContact O-OG1 3.13Å
39K93.5Very high95.3Very high158 Ų15842.7 Ų42.769%0.68724%0.238SC*.THydrogen-bonded Turntrans-53.1130.6179.3-170.8174.2177.2178.30111.2S35 M37 T41S35-K39 VanDerWaalsContact O-CA 3.29Å; S35-K39 WeakPolarHBondContact O-CA 3.01Å; S35-K39 VanDerWaalsContact O-CB 3.25Å; S35-K39 WeakPolarHBondContact O-CB 3.5Å; S35-K39 PolarHBondContact O-N 3.46Å; M37-K39 VanDerWaalsContact C-N 3.33Å; K39-T41 VanDerWaalsContact C-N 3.27Å; K39-T41 PolarHBondContact O-N 2.94Å
40G95.4Very high95.3Very high32 Ų3248.1 Ų48.133%0.3326%0.263SS..THydrogen-bonded Turntrans82.8-5.7179.800000115K32 R33 G38K32-G40 WeakPolarHBondContact CE-O 3.34Å; R33-G40 PolarHBondContact O-N 3.19Å; G38-G40 PolarHBondContact O-N 3.02Å
41T97.6Very high95.3Very high22 Ų2258.4 Ų58.414%0.13531%0.308CS..  trans-83.8157.5174.565.80000111.9R33 G38 K39 Q132 F134R33-T41 PolarHBondContact N-O 3.25Å; G38-T41 WeakPolarHBondContact O-CB 3.45Å; G38-T41 PolarHBondContact O-N 3.25Å; G38-T41 PolarHBondContact O-OG1 3.13Å; K39-T41 VanDerWaalsContact C-N 3.27Å; K39-T41 PolarHBondContact O-N 2.94Å; T41-Q132 CarbonylContact C-O 3.43Å; T41-Q132 WeakPolarHBondContact CA-O 3.39Å; T41-Q132 VanDerWaalsContact CB-O 3.31Å; T41-Q132 WeakPolarHBondContact CB-O 3.25Å; T41-F134 WeakPolarHBondContact OG1-CA 3.24Å
42Y98.4Very high95.3Very high71 Ų7162 Ų6228%0.27835%0.345SS..EExtended strand (participates in β ladder)trans-88.2135.4176-68.9-90.3000111.7L30 G31 K32 P128 Q132 F134L30-Y42 HydrophobicContact CB-CD1 4.36Å; G31-Y42 CarbonylContact O-C 3.57Å; G31-Y42 VanDerWaalsContact O-CA 3.24Å; G31-Y42 WeakPolarHBondContact O-CA 3.33Å; K32-Y42 HydrophobicContact CB-CD1 4.24Å; K32-Y42 HydrophobicContact CB-CE1 4.13Å; K32-Y42 HydrophobicContact CD-CE1 4.37Å; K32-Y42 HydrophobicContact CG-CE1 4.47Å; Y42-P128 HydrophobicContact CD1-CG 4.47Å; Y42-P128 HydrophobicContact CD2-CB 3.99Å; Y42-P128 HydrophobicContact CD2-CG 3.48Å; Y42-P128 VanDerWaalsContact CD2-CG 3.48Å; Y42-P128 HydrophobicContact CE2-CB 4.3Å; Y42-P128 HydrophobicContact CE2-CG 3.74Å; Y42-P128 HydrophobicContact CG-CG 3.87Å; Y42-Q132 PolarHBondContact N-O 2.99Å; Y42-F134 WeakPolarHBondContact O-CB 3.32Å; Y42-F134 PolarHBondContact O-N 3.41Å
43Q98.2Very high95.4Very high8 Ų860.8 Ų60.84%0.03734%0.34CS..EExtended strand (participates in β ladder)trans-127.5160-177.271.8169.231.400112.3L30 G31 R33 F134L30-Q43 WeakPolarHBondContact CA-O 3.46Å; G31-Q43 PolarHBondContact N-O 3.04Å; G31-Q43 PolarHBondContact O-N 2.86Å; R33-Q43 HydrophobicContact CG-CB 3.94Å; R33-Q43 HydrophobicContact CG-CG 3.81Å; Q43-F134 HydrophobicContact CB-CB 4.1Å; Q43-F134 HydrophobicContact CB-CD1 4.49Å
44L98.5Very high95.5Very high15 Ų1562.1 Ų62.18%0.07935%0.352CS..  trans-76.5155.8157.6-57.8-180000109.6L18 V28 L30 I95 L137L18-L44 HydrophobicContact CD2-CD1 3.88Å; L18-L44 HydrophobicContact CD2-CD2 3.86Å; L18-L44 HydrophobicContact CG-CD1 4.07Å; V28-L44 HydrophobicContact CG1-CD2 3.79Å; L30-L44 HydrophobicContact CD2-CD2 3.97Å; L44-I95 HydrophobicContact CD1-CD1 4.4Å; L44-I95 HydrophobicContact CD1-CG2 4.41Å; L44-L137 HydrophobicContact CD1-CD1 4.11Å; L44-L137 HydrophobicContact CD2-CD1 4.12Å; L44-L137 HydrophobicContact CD2-CD2 4.23Å; L44-L137 HydrophobicContact CG-CD1 4.03Å; L44-L137 HydrophobicContact CG-CD2 4.23Å
45P98.5Very high95.7Very high0 Ų063.4 Ų63.40%036%0.355CS..SBendtrans-54.9147.7158.3-20.130.8000111.4V17 V19 L29 V63 E66 W119V17-P45 PolarHBondContact N-O 3.06Å; V19-P45 HydrophobicContact CG2-CG 4.04Å; L29-P45 HydrophobicContact CD2-CG 4.05Å; P45-V63 HydrophobicContact CB-CG2 3.75Å; P45-V63 HydrophobicContact CG-CG2 4.38Å; P45-E66 WeakPolarHBondContact CA-OE2 3.44Å; P45-W119 HydrophobicContact CB-CH2 3.9Å; P45-W119 HydrophobicContact CB-CZ2 4.41Å; P45-W119 HydrophobicContact CB-CZ3 4.33Å; P45-W119 HydrophobicContact CG-CE3 4.2Å; P45-W119 HydrophobicContact CG-CH2 3.64Å; P45-W119 HydrophobicContact CG-CZ2 4.28Å; P45-W119 HydrophobicContact CG-CZ3 3.57Å
46G98.3Very high96.2Very high17 Ų1765.1 Ų65.118%0.17536%0.359CS..EExtended strand (participates in β ladder)trans143.2166.617800000114.6V15 E66V15-G46 CarbonylContact O-C 3.55Å; V15-G46 WeakPolarHBondContact O-CA 3.5Å; G46-E66 PolarHBondContact N-OE2 3.21Å
47G98.1Very high96.8Very high21 Ų2165.1 Ų65.122%0.21635%0.347CS..EExtended strand (participates in β ladder)trans-160.3-147.9-176.200000112.7G14 V15 E62G14-G47 CarbonylContact C-O 3.45Å; G14-G47 WeakPolarHBondContact CA-O 3.45Å; V15-G47 PolarHBondContact N-O 3.22Å; V15-G47 PolarHBondContact O-N 3.48Å; V15-G47 VanDerWaalsContact O-N 3.08Å; G47-E62 VanDerWaalsContact CA-CD 3.41Å; G47-E62 VanDerWaalsContact CA-OE1 3.25Å; G47-E62 WeakPolarHBondContact CA-OE1 3.31Å; G47-E62 VanDerWaalsContact N-CD 3.32Å
48H98.5Very high97.5Very high108 Ų10861.4 Ų61.450%0.533%0.328SS..EExtended strand (participates in β ladder)trans-80.4138.1-175.3-71.385.4000110.7E50 R61 E62 Y91H48-E50 PolarHBondContact O-N 3.01Å; H48-R61 PolarHBondContact O-NH2 2.86Å; H48-E62 PolarHBondContact N-OE1 2.87Å; H48-Y91 AromaticContact CD2-CE1 3.77Å; H48-Y91 AromaticContact NE2-CE1 3.42Å; H48-Y91 WeakPolarHBondContact NE2-CE1 3.36Å; H48-Y91 AromaticContact NE2-CZ 3.5Å; H48-Y91 PolarHBondContact NE2-OH 3.5Å
49L98.8Very high98.1Very high44 Ų4460.6 Ų60.623%0.2332%0.32CS..PPolyproline II helixtrans-72.8122.3168.9-177.166000108.9V13 V15 E53 C58V13-L49 HydrophobicContact CG1-CB 4.07Å; V13-L49 HydrophobicContact CG1-CD2 3.97Å; V13-L49 PolarHBondContact O-N 3.35Å; V15-L49 HydrophobicContact CG2-CB 4.34Å; V15-L49 HydrophobicContact CG2-CD1 4.18Å; L49-E53 HydrophobicContact CD1-CB 4.01Å; L49-E53 HydrophobicContact CD1-CG 4.35Å; L49-C58 HydrophobicContact CD1-CB 3.71Å
50E98.6Very high98.4Very high114 Ų11456.5 Ų56.553%0.53330%0.304SS..PPolyproline II helixtrans-82.2161.6179.9-64.7-167.1163.900112.7H48 G52 E53H48-E50 PolarHBondContact O-N 3.01Å; E50-G52 PolarHBondContact O-N 2.85Å; E50-E53 HydrophobicContact CB-CB 4.13Å; E50-E53 PolarHBondContact N-OE2 3.39Å; E50-E53 WeakPolarHBondContact O-CB 3.36Å; E50-E53 PolarHBondContact O-N 2.79Å
51F98.3Very high98.5Very high219 Ų21957.1 Ų57.196%0.96130%0.296SS*.THydrogen-bonded Turntrans-67.3121.7-179.8-179.1-88.9000111E53F51-E53 VanDerWaalsContact C-N 3.29Å
52G98.3Very high98.6Very high77 Ų7757 Ų5779%0.79429%0.294SS*.THydrogen-bonded Turntrans85.21.2-179.500000114.1E50E50-G52 PolarHBondContact O-N 2.85Å
53E98.4Very high98.6Very high38 Ų3853.6 Ų53.618%0.17828%0.28CS..  trans-82.6140.9178.9-161.8176.2-143.200111.4L49 E50 F51 D57 C58 R61L49-E53 HydrophobicContact CD1-CB 4.01Å; L49-E53 HydrophobicContact CD1-CG 4.35Å; E50-E53 HydrophobicContact CB-CB 4.13Å; E50-E53 PolarHBondContact N-OE2 3.39Å; E50-E53 WeakPolarHBondContact O-CB 3.36Å; E50-E53 PolarHBondContact O-N 2.79Å; F51-E53 VanDerWaalsContact C-N 3.29Å; E53-D57 HydrophobicContact CG-CB 3.7Å; E53-C58 VanDerWaalsContact CD-CA 3.42Å; E53-C58 VanDerWaalsContact CD-CB 3.49Å; E53-C58 HydrophobicContact CG-CB 4.09Å; E53-C58 WeakPolarHBondContact OE1-CA 3.49Å; E53-C58 PolarHBondContact OE1-N 2.64Å; E53-C58 VanDerWaalsContact OE2-CB 3.23Å; E53-C58 WeakPolarHBondContact OE2-CB 3.42Å; E53-R61 IonicContact OE1-CZ 2.8Å; E53-R61 IonicContact OE1-NE 3.3Å; E53-R61 PolarHBondContact OE1-NE 3Å; E53-R61 IonicContact OE1-NH2 2.72Å; E53-R61 PolarHBondContact OE1-NH2 3.34Å; E53-R61 IonicContact OE2-CZ 3.38Å; E53-R61 IonicContact OE2-NE 2.72Å; E53-R61 IonicContact OE2-NH2 3.18Å; E53-R61 PolarHBondContact OE2-NH2 3.46Å
54T98.8Very high98.6Very high62 Ų6256.5 Ų56.538%0.3830%0.295SS..  trans-77.8164.9167.869.50000110.5E56 D57 C58T54-E56 VanDerWaalsContact C-N 3.28Å; T54-E56 PolarHBondContact O-N 3.24Å; T54-D57 WeakPolarHBondContact CG2-OD2 3.11Å; T54-D57 PolarHBondContact O-N 2.86Å; T54-D57 WeakPolarHBondContact OG1-CB 3.44Å; T54-D57 PolarHBondContact OG1-N 2.88Å; T54-D57 PolarHBondContact OG1-OD2 3.01Å; T54-C58 PolarHBondContact O-N 3.21Å; T54-C58 VanDerWaalsContact O-N 3.11Å
55W98.8Very high98.6Very high105 Ų10560 Ų6040%0.39831%0.311SS..Hα-helixtrans-68.3-35.3178.2-56.6-16.2000111.4A59 F76 I94 M96W55-A59 WeakPolarHBondContact O-CB 3.33Å; W55-A59 PolarHBondContact O-N 3.4Å; W55-F76 AromaticContact CE3-CD2 3.98Å; W55-F76 HydrophobicContact CE3-CD2 3.98Å; W55-F76 AromaticContact CZ3-CD2 3.6Å; W55-F76 HydrophobicContact CZ3-CD2 3.6Å; W55-F76 HydrophobicContact CZ3-CE2 4.08Å; W55-F76 HydrophobicContact CZ3-CG 4.34Å; W55-I94 HydrophobicContact CB-CG2 4.48Å; W55-I94 HydrophobicContact CD2-CG1 4.31Å; W55-I94 HydrophobicContact CD2-CG2 3.89Å; W55-I94 HydrophobicContact CE3-CG2 3.8Å; W55-I94 HydrophobicContact CG-CG2 4.2Å; W55-I94 HydrophobicContact CZ2-CG1 4.32Å; W55-I94 HydrophobicContact CZ3-CG2 4.32Å; W55-M96 HydrophobicContact CB-CE 3.84Å; W55-M96 HydrophobicContact CB-CG 4.34Å; W55-M96 HydrophobicContact CB-SD 3.74Å; W55-M96 HydrophobicContact CE3-SD 4.21Å
56E98.8Very high98.6Very high73 Ų7360.9 Ų60.934%0.34132%0.315SS..Hα-helixtrans-64.8-47.2175.3-65.378.3-176.800111.2T54 C58 A59 H60 V74 M96T54-E56 VanDerWaalsContact C-N 3.28Å; T54-E56 PolarHBondContact O-N 3.24Å; E56-C58 VanDerWaalsContact C-N 3.33Å; E56-C58 PolarHBondContact O-N 2.89Å; E56-A59 PolarHBondContact O-N 2.8Å; E56-H60 PolarHBondContact O-CD2 3.27Å; E56-H60 PolarHBondContact O-N 2.91Å; E56-V74 HydrophobicContact CB-CG1 4.33Å; E56-V74 HydrophobicContact CG-CG1 4.16Å; E56-M96 HydrophobicContact CG-CE 3.89Å
57D98.8Very high98.6Very high89 Ų8960 Ų6048%0.47631%0.306SS..Hα-helixtrans-60.2-44177.5-68.3-37.7000111.1E53 T54 A59 H60 R61E53-D57 HydrophobicContact CG-CB 3.7Å; T54-D57 WeakPolarHBondContact CG2-OD2 3.11Å; T54-D57 PolarHBondContact O-N 2.86Å; T54-D57 WeakPolarHBondContact OG1-CB 3.44Å; T54-D57 PolarHBondContact OG1-N 2.88Å; T54-D57 PolarHBondContact OG1-OD2 3.01Å; D57-A59 PolarHBondContact O-N 3.25Å; D57-H60 PolarHBondContact O-N 3.05Å; D57-R61 WeakPolarHBondContact O-CB 3.31Å; D57-R61 PolarHBondContact O-N 2.9Å
58C98.9Very high98.6Very high0 Ų060.2 Ų60.20%031%0.308CS..Hα-helixtrans-61.2-44.9175.7-175.70000111.8V15 L49 E53 T54 E56 H60 R61 E62V15-C58 HydrophobicContact CB-CB 4.26Å; V15-C58 VanDerWaalsContact CB-SG 3.57Å; V15-C58 HydrophobicContact CG2-CB 3.86Å; V15-C58 VanDerWaalsContact CG2-SG 3.52Å; L49-C58 HydrophobicContact CD1-CB 3.71Å; E53-C58 VanDerWaalsContact CD-CA 3.42Å; E53-C58 VanDerWaalsContact CD-CB 3.49Å; E53-C58 HydrophobicContact CG-CB 4.09Å; E53-C58 WeakPolarHBondContact OE1-CA 3.49Å; E53-C58 PolarHBondContact OE1-N 2.64Å; E53-C58 VanDerWaalsContact OE2-CB 3.23Å; E53-C58 WeakPolarHBondContact OE2-CB 3.42Å; T54-C58 PolarHBondContact O-N 3.21Å; T54-C58 VanDerWaalsContact O-N 3.11Å; E56-C58 VanDerWaalsContact C-N 3.33Å; E56-C58 PolarHBondContact O-N 2.89Å; C58-H60 VanDerWaalsContact C-N 3.34Å; C58-H60 PolarHBondContact O-N 3.22Å; C58-R61 PolarHBondContact O-N 2.84Å; C58-R61 PolarHBondContact SG-NH2 3.25Å; C58-R61 VanDerWaalsContact SG-NH2 3.42Å; C58-E62 WeakPolarHBondContact O-CB 3.42Å; C58-E62 VanDerWaalsContact O-CG 3.28Å; C58-E62 WeakPolarHBondContact O-CG 3.26Å; C58-E62 PolarHBondContact O-N 3.35Å
59A98.9Very high98.6Very high0 Ų055.2 Ų55.20%029%0.285CS..Hα-helixtrans-61.7-41.8177.300000112.2V15 V17 W55 E56 D57 V63 V74 M96V15-A59 HydrophobicContact CG1-CB 4.27Å; V17-A59 HydrophobicContact CG1-CB 4.38Å; V17-A59 HydrophobicContact CG2-CB 3.58Å; W55-A59 WeakPolarHBondContact O-CB 3.33Å; W55-A59 PolarHBondContact O-N 3.4Å; E56-A59 PolarHBondContact O-N 2.8Å; D57-A59 PolarHBondContact O-N 3.25Å; A59-V63 WeakPolarHBondContact O-CB 3.28Å; A59-V63 VanDerWaalsContact O-CG2 3.31Å; A59-V63 WeakPolarHBondContact O-CG2 3.42Å; A59-V63 PolarHBondContact O-N 3.09Å; A59-V74 HydrophobicContact CB-CG1 3.99Å; A59-M96 HydrophobicContact CB-CB 4.01Å; A59-M96 HydrophobicContact CB-CG 4.12Å
60H98.8Very high98.6Very high72 Ų7258.9 Ų58.933%0.33330%0.296SS..Hα-helixtrans-65.1-46.9175.6-79.8-66.8000112.3E56 D57 C58 M64 L71 V74E56-H60 PolarHBondContact O-CD2 3.27Å; E56-H60 PolarHBondContact O-N 2.91Å; D57-H60 PolarHBondContact O-N 3.05Å; C58-H60 VanDerWaalsContact C-N 3.34Å; C58-H60 PolarHBondContact O-N 3.22Å; H60-M64 VanDerWaalsContact O-CB 3.25Å; H60-M64 WeakPolarHBondContact O-CB 3.31Å; H60-M64 PolarHBondContact O-N 3.44Å; H60-M64 VanDerWaalsContact O-N 3.08Å; H60-L71 PolarHBondContact CE1-O 3.44Å; H60-L71 VanDerWaalsContact CE1-O 3.25Å; H60-V74 VanDerWaalsContact CE1-CG2 3.5Å; H60-V74 WeakPolarHBondContact CE1-CG2 3.45Å; H60-V74 WeakPolarHBondContact NE2-CG2 3.49Å
61R98.8Very high98.6Very high44 Ų4453.9 Ų53.917%0.16627%0.273CS..Hα-helixtrans-61.4-55-179.3176.9178.45370.52.5111H48 E53 D57 C58 V63 M64 E65H48-R61 PolarHBondContact O-NH2 2.86Å; E53-R61 IonicContact OE1-CZ 2.8Å; E53-R61 IonicContact OE1-NE 3.3Å; E53-R61 PolarHBondContact OE1-NE 3Å; E53-R61 IonicContact OE1-NH2 2.72Å; E53-R61 PolarHBondContact OE1-NH2 3.34Å; E53-R61 IonicContact OE2-CZ 3.38Å; E53-R61 IonicContact OE2-NE 2.72Å; E53-R61 IonicContact OE2-NH2 3.18Å; E53-R61 PolarHBondContact OE2-NH2 3.46Å; D57-R61 WeakPolarHBondContact O-CB 3.31Å; D57-R61 PolarHBondContact O-N 2.9Å; C58-R61 PolarHBondContact O-N 2.84Å; C58-R61 PolarHBondContact SG-NH2 3.25Å; C58-R61 VanDerWaalsContact SG-NH2 3.42Å; R61-V63 PolarHBondContact O-N 2.67Å; R61-M64 WeakPolarHBondContact O-CB 3.49Å; R61-M64 PolarHBondContact O-N 2.79Å; R61-E65 WeakPolarHBondContact CD-OE1 3.17Å; R61-E65 VanDerWaalsContact CG-CD 3.45Å; R61-E65 HydrophobicContact CG-CG 4.21Å; R61-E65 WeakPolarHBondContact CG-OE1 3.48Å; R61-E65 IonicContact NH1-OE2 3.77Å; R61-E65 PolarHBondContact NH1-OE2 3.48Å; R61-E65 WeakPolarHBondContact O-CB 3.34Å; R61-E65 WeakPolarHBondContact O-CG 3.08Å; R61-E65 PolarHBondContact O-N 2.9Å
62E98.8Very high98.5Very high19 Ų1947 Ų479%0.08924%0.243CC..Hα-helixtrans-64.2-42.7-175.2-67.5-74.917600112G47 H48 C58 M64 E65 E66G47-E62 VanDerWaalsContact CA-CD 3.41Å; G47-E62 VanDerWaalsContact CA-OE1 3.25Å; G47-E62 WeakPolarHBondContact CA-OE1 3.31Å; G47-E62 VanDerWaalsContact N-CD 3.32Å; H48-E62 PolarHBondContact N-OE1 2.87Å; C58-E62 WeakPolarHBondContact O-CB 3.42Å; C58-E62 VanDerWaalsContact O-CG 3.28Å; C58-E62 WeakPolarHBondContact O-CG 3.26Å; C58-E62 PolarHBondContact O-N 3.35Å; E62-M64 VanDerWaalsContact C-N 3.29Å; E62-M64 PolarHBondContact O-N 3.19Å; E62-E65 PolarHBondContact O-N 3.46Å; E62-E66 WeakPolarHBondContact O-CB 3.49Å; E62-E66 WeakPolarHBondContact O-CG 3.47Å; E62-E66 PolarHBondContact O-N 3.4Å
63V98.8Very high98.4Very high0 Ų049.9 Ų49.90%024%0.235CC..Hα-helixtrans-65.2-36.1176.8173.20000111.6V17 V19 P45 A59 R61 A67 G68 V69 L71V17-V63 HydrophobicContact CB-CG2 3.76Å; V17-V63 HydrophobicContact CG1-CG2 3.94Å; V17-V63 HydrophobicContact CG2-CG2 3.83Å; V19-V63 HydrophobicContact CG2-CG1 4.07Å; V19-V63 HydrophobicContact CG2-CG2 3.7Å; P45-V63 HydrophobicContact CB-CG2 3.75Å; P45-V63 HydrophobicContact CG-CG2 4.38Å; A59-V63 WeakPolarHBondContact O-CB 3.28Å; A59-V63 VanDerWaalsContact O-CG2 3.31Å; A59-V63 WeakPolarHBondContact O-CG2 3.42Å; A59-V63 PolarHBondContact O-N 3.09Å; R61-V63 PolarHBondContact O-N 2.67Å; V63-A67 CarbonylContact O-C 3.22Å; V63-A67 WeakPolarHBondContact O-CA 3.36Å; V63-A67 WeakPolarHBondContact O-CB 3.42Å; V63-A67 PolarHBondContact O-N 3.01Å; V63-G68 PolarHBondContact O-N 3.21Å; V63-V69 HydrophobicContact CG1-CB 4.31Å; V63-L71 HydrophobicContact CB-CD1 4.15Å; V63-L71 HydrophobicContact CB-CG 4.42Å; V63-L71 HydrophobicContact CG1-CD1 4.3Å; V63-L71 HydrophobicContact CG1-CD2 4.11Å; V63-L71 HydrophobicContact CG1-CG 4.11Å; V63-L71 HydrophobicContact CG2-CD1 3.99Å
64M98.4Very high98.4Very high69 Ų6949.2 Ų49.234%0.3423%0.233SC..Hα-helixtrans-67.2-46.4173.7178.757.862.500111.7H60 R61 E62 G68 R70 L111H60-M64 VanDerWaalsContact O-CB 3.25Å; H60-M64 WeakPolarHBondContact O-CB 3.31Å; H60-M64 PolarHBondContact O-N 3.44Å; H60-M64 VanDerWaalsContact O-N 3.08Å; R61-M64 WeakPolarHBondContact O-CB 3.49Å; R61-M64 PolarHBondContact O-N 2.79Å; E62-M64 VanDerWaalsContact C-N 3.29Å; E62-M64 PolarHBondContact O-N 3.19Å; M64-G68 VanDerWaalsContact O-CA 3.24Å; M64-G68 WeakPolarHBondContact O-CA 3.43Å; M64-G68 PolarHBondContact O-N 2.99Å; M64-R70 HydrophobicContact CE-CB 4.41Å; M64-R70 HydrophobicContact CE-CG 3.26Å; M64-L111 VanDerWaalsContact O-CD1 3.3Å; M64-L111 WeakPolarHBondContact O-CD1 3.45Å
65E98.3Very high98.4Very high90 Ų9051.9 Ų51.942%0.42124%0.237SC..Hα-helixtrans-64.9-43.4-177.9-75.4174.1174.200112.3R61 E62 L111R61-E65 WeakPolarHBondContact CD-OE1 3.17Å; R61-E65 VanDerWaalsContact CG-CD 3.45Å; R61-E65 HydrophobicContact CG-CG 4.21Å; R61-E65 WeakPolarHBondContact CG-OE1 3.48Å; R61-E65 IonicContact NH1-OE2 3.77Å; R61-E65 PolarHBondContact NH1-OE2 3.48Å; R61-E65 WeakPolarHBondContact O-CB 3.34Å; R61-E65 WeakPolarHBondContact O-CG 3.08Å; R61-E65 PolarHBondContact O-N 2.9Å; E62-E65 PolarHBondContact O-N 3.46Å; E65-L111 WeakPolarHBondContact O-CB 3.48Å; E65-L111 WeakPolarHBondContact O-CD1 3.4Å
66E98.3Very high98.4Very high17 Ų1751.7 Ų51.78%0.07924%0.239CC..Hα-helixtrans-91.7-33.9-174.1-56.5-170.9131.400113.7P45 G46 E62 V109 L111 W119P45-E66 WeakPolarHBondContact CA-OE2 3.44Å; G46-E66 PolarHBondContact N-OE2 3.21Å; E62-E66 WeakPolarHBondContact O-CB 3.49Å; E62-E66 WeakPolarHBondContact O-CG 3.47Å; E62-E66 PolarHBondContact O-N 3.4Å; E66-V109 VanDerWaalsContact O-O 3.12Å; E66-L111 PolarHBondContact O-N 3.46Å; E66-W119 HydrophobicContact CB-CZ2 3.79Å; E66-W119 PolarHBondContact O-NE1 2.88Å
67A98.3Very high98.3Very high0 Ų049.2 Ų49.20%023%0.231CC..Hα-helixtrans-118.7-12.3-171.800000114.4L29 V63 V69 P108 V109 W119L29-A67 HydrophobicContact CD2-CB 4.08Å; V63-A67 CarbonylContact O-C 3.22Å; V63-A67 WeakPolarHBondContact O-CA 3.36Å; V63-A67 WeakPolarHBondContact O-CB 3.42Å; V63-A67 PolarHBondContact O-N 3.01Å; A67-V69 VanDerWaalsContact C-N 3.25Å; A67-V69 PolarHBondContact O-N 2.91Å; A67-P108 HydrophobicContact CB-CB 4.37Å; A67-P108 WeakPolarHBondContact O-CA 3.42Å; A67-V109 CarbonylContact C-O 3.55Å; A67-V109 VanDerWaalsContact CA-O 3.25Å; A67-V109 WeakPolarHBondContact CA-O 3.32Å; A67-V109 PolarHBondContact O-N 3.12Å; A67-W119 HydrophobicContact CB-CD2 4.45Å; A67-W119 HydrophobicContact CB-CG 4.44Å
68G98.1Very high98.3Very high24 Ų2445.9 Ų45.925%0.24722%0.215CC..  trans70.616.4177.900000115V63 M64V63-G68 PolarHBondContact O-N 3.21Å; M64-G68 VanDerWaalsContact O-CA 3.24Å; M64-G68 WeakPolarHBondContact O-CA 3.43Å; M64-G68 PolarHBondContact O-N 2.99Å
69V98Very high98.3Very high3 Ų349.1 Ų49.12%0.01823%0.234CC..  trans-110.3144.2-174.2179.70000110.9V63 A67 V100 P108V63-V69 HydrophobicContact CG1-CB 4.31Å; A67-V69 VanDerWaalsContact C-N 3.25Å; A67-V69 PolarHBondContact O-N 2.91Å; V69-V100 HydrophobicContact CG1-CB 4.1Å; V69-V100 HydrophobicContact CG1-CG1 3.57Å; V69-V100 HydrophobicContact CG1-CG2 3.67Å; V69-P108 HydrophobicContact CG2-CB 4.04Å
70R98.5Very high98.3Very high121 Ų12149.2 Ų49.246%0.45724%0.235SC..  trans-92.7143.9171.6-67.3-171.2-178.2-138-4.6110.9M64 V100 D101 Y104M64-R70 HydrophobicContact CE-CB 4.41Å; M64-R70 HydrophobicContact CE-CG 3.26Å; R70-V100 WeakPolarHBondContact O-CA 3.42Å; R70-D101 HydrophobicContact CB-CB 4.3Å; R70-D101 PolarHBondContact O-N 3.45Å; R70-Y104 HydrophobicContact CB-CD2 4.18Å; R70-Y104 HydrophobicContact CB-CG 4.5Å; R70-Y104 HydrophobicContact CG-CD2 4.37Å; R70-Y104 HydrophobicContact CG-CG 4.35Å
71L98.6Very high98.2Very high10 Ų1050 Ų505%0.05224%0.242CC..EExtended strand (participates in β ladder)trans-105.9157.2175.7-56.2175.4000111.1V17 V19 H60 V63 V74 E99V17-L71 HydrophobicContact CG1-CD1 3.86Å; V19-L71 HydrophobicContact CB-CD2 4.49Å; V19-L71 HydrophobicContact CG1-CD2 3.81Å; V19-L71 HydrophobicContact CG2-CD2 4.13Å; H60-L71 PolarHBondContact CE1-O 3.44Å; H60-L71 VanDerWaalsContact CE1-O 3.25Å; V63-L71 HydrophobicContact CB-CD1 4.15Å; V63-L71 HydrophobicContact CB-CG 4.42Å; V63-L71 HydrophobicContact CG1-CD1 4.3Å; V63-L71 HydrophobicContact CG1-CD2 4.11Å; V63-L71 HydrophobicContact CG1-CG 4.11Å; V63-L71 HydrophobicContact CG2-CD1 3.99Å; L71-V74 HydrophobicContact CB-CG2 3.56Å; L71-V74 HydrophobicContact CD1-CG2 3.87Å; L71-V74 HydrophobicContact CG-CG2 4.4Å; L71-E99 CarbonylContact C-O 3.47Å; L71-E99 VanDerWaalsContact CA-O 3.24Å; L71-E99 WeakPolarHBondContact CA-O 3.33Å
72K98.1Very high98.2Very high75 Ų7548 Ų4833%0.32623%0.234SC..EExtended strand (participates in β ladder)trans-131.6165.3163.258.1174.4-177.71710108.6V74 E99 V100 D101K72-V74 PolarHBondContact O-N 3.47Å; K72-V74 VanDerWaalsContact O-N 3.17Å; K72-E99 WeakPolarHBondContact CE-OE1 3.45Å; K72-E99 HydrophobicContact CG-CB 4.21Å; K72-E99 WeakPolarHBondContact CG-O 3.15Å; K72-E99 PolarHBondContact N-O 2.98Å; K72-E99 IonicContact NZ-OE1 3.94Å; K72-E99 PolarHBondContact NZ-OE1 2.95Å; K72-E99 IonicContact NZ-OE2 2.79Å; K72-E99 PolarHBondContact O-N 3.45Å; K72-V100 WeakPolarHBondContact CE-O 3.25Å; K72-D101 HydrophobicContact CB-CB 4.22Å; K72-D101 HydrophobicContact CD-CB 4.39Å; K72-D101 HydrophobicContact CG-CB 4.17Å
73E95.9Very high98.1Very high137 Ų13750.8 Ų50.864%0.6425%0.249SC*.EExtended strand (participates in β ladder)trans52.936.8177.8-55.8-55.8130.900113.6R75E73-R75 PolarHBondContact O-N 2.84Å; E73-R75 PolarHBondContact O-NH1 2.76Å
74V98.4Very high97.9Very high23 Ų2354.5 Ų54.514%0.13927%0.265CS..EExtended strand (participates in β ladder)trans-66.8125178-178.10000108.9E56 A59 H60 L71 K72 M96 Q97E56-V74 HydrophobicContact CB-CG1 4.33Å; E56-V74 HydrophobicContact CG-CG1 4.16Å; A59-V74 HydrophobicContact CB-CG1 3.99Å; H60-V74 VanDerWaalsContact CE1-CG2 3.5Å; H60-V74 WeakPolarHBondContact CE1-CG2 3.45Å; H60-V74 WeakPolarHBondContact NE2-CG2 3.49Å; L71-V74 HydrophobicContact CB-CG2 3.56Å; L71-V74 HydrophobicContact CD1-CG2 3.87Å; L71-V74 HydrophobicContact CG-CG2 4.4Å; K72-V74 PolarHBondContact O-N 3.47Å; K72-V74 VanDerWaalsContact O-N 3.17Å; V74-M96 HydrophobicContact CG1-CB 4.3Å; V74-M96 HydrophobicContact CG1-CE 4.08Å; V74-Q97 CarbonylContact C-O 3.59Å; V74-Q97 VanDerWaalsContact CA-O 3.31Å; V74-Q97 WeakPolarHBondContact CA-O 3.42Å
75R98.1Very high97.7Very high119 Ų11958.1 Ų58.145%0.44929%0.285SS..EExtended strand (participates in β ladder)trans-143.6156.7-177.463.3-178.6179.2-85.90.9111.6E73 M96 Q97E73-R75 PolarHBondContact O-N 2.84Å; E73-R75 PolarHBondContact O-NH1 2.76Å; R75-M96 CarbonylContact O-C 3.46Å; R75-M96 WeakPolarHBondContact O-CA 3.23Å; R75-Q97 HydrophobicContact CG-CB 4.49Å; R75-Q97 PolarHBondContact N-O 2.81Å; R75-Q97 VanDerWaalsContact NH2-NE2 3.2Å; R75-Q97 PolarHBondContact O-N 3.08Å
76F98.4Very high97.4Very high101 Ų10160 Ų6044%0.44330%0.298SS..EExtended strand (participates in β ladder)trans-60.9136.3170175.5-98.5000111.2W55 S78 V79 I94 M96W55-F76 AromaticContact CE3-CD2 3.98Å; W55-F76 HydrophobicContact CE3-CD2 3.98Å; W55-F76 AromaticContact CZ3-CD2 3.6Å; W55-F76 HydrophobicContact CZ3-CD2 3.6Å; W55-F76 HydrophobicContact CZ3-CE2 4.08Å; W55-F76 HydrophobicContact CZ3-CG 4.34Å; F76-S78 VanDerWaalsContact CE2-C 3.48Å; F76-S78 WeakPolarHBondContact CE2-O 3.32Å; F76-S78 VanDerWaalsContact CZ-C 3.41Å; F76-V79 HydrophobicContact CE2-CB 4.39Å; F76-V79 HydrophobicContact CZ-CB 4.49Å; F76-I94 HydrophobicContact CD2-CG2 4.02Å; F76-I94 HydrophobicContact CE2-CG2 4.17Å; F76-M96 HydrophobicContact CB-SD 4.33Å; F76-M96 HydrophobicContact CD2-SD 4.44Å
77A97.6Very high97.1Very high21 Ų2162.5 Ų62.517%0.17431%0.309CS..EExtended strand (participates in β ladder)trans-117.3-51.2177.100000112.4L18 I95 Q97 F145L18-A77 HydrophobicContact CD1-CB 4.13Å; A77-I95 WeakPolarHBondContact CA-O 3.25Å; A77-I95 HydrophobicContact CB-CG2 4.17Å; A77-I95 WeakPolarHBondContact CB-O 3.45Å; A77-I95 PolarHBondContact N-O 2.61Å; A77-Q97 HydrophobicContact CB-CB 4.12Å; A77-F145 HydrophobicContact CB-CE2 4.19Å; A77-F145 HydrophobicContact CB-CZ 3.79Å; A77-F145 WeakPolarHBondContact O-CE2 3.26Å
78S98.3Very high96.8Very high19 Ų1969.1 Ų69.113%0.13334%0.34CS..EExtended strand (participates in β ladder)trans-161.7178.8178.6-167.70000111.5F76 I95 Q143F76-S78 VanDerWaalsContact CE2-C 3.48Å; F76-S78 WeakPolarHBondContact CE2-O 3.32Å; F76-S78 VanDerWaalsContact CZ-C 3.41Å; S78-I95 PolarHBondContact N-O 3.11Å; S78-I95 VanDerWaalsContact N-O 3.13Å; S78-I95 PolarHBondContact O-N 3.44Å; S78-Q143 PolarHBondContact OG-OE1 2.8Å; S78-Q143 VanDerWaalsContact OG-OE1 3.06Å
79V98.6Very high96.6Very high67 Ų6769.3 Ų69.341%0.40633%0.334SS..EExtended strand (participates in β ladder)trans-138.7137.8167.662.50000109.7F76 I92 T93 Q143F76-V79 HydrophobicContact CE2-CB 4.39Å; F76-V79 HydrophobicContact CZ-CB 4.49Å; V79-I92 HydrophobicContact CG2-CG2 3.68Å; V79-T93 WeakPolarHBondContact CA-O 3.38Å; V79-Q143 PolarHBondContact O-NE2 3Å
80V98.5Very high96.6Very high3 Ų372.1 Ų72.12%0.01835%0.347CS..EExtended strand (participates in β ladder)trans-124.9144.6-179.3-620000111.2I92 T93 P136 C139 L140V80-I92 WeakPolarHBondContact O-CA 3.2Å; V80-T93 PolarHBondContact N-O 2.72Å; V80-T93 PolarHBondContact O-N 3.17Å; V80-P136 HydrophobicContact CG2-CB 3.97Å; V80-C139 HydrophobicContact CB-CB 3.98Å; V80-C139 HydrophobicContact CG1-CB 4.11Å; V80-C139 HydrophobicContact CG2-CB 4.45Å; V80-L140 HydrophobicContact CG1-CB 4.11Å; V80-L140 HydrophobicContact CG1-CD1 4.42Å
81N98.5Very high96.6Very high89 Ų8969.1 Ų69.148%0.47634%0.336SS..EExtended strand (participates in β ladder)trans-105.3101.2172.9179.435.8000108.9I83 H90 I92N81-I83 WeakPolarHBondContact ND2-CD1 3.3Å; N81-H90 PolarHBondContact OD1-NE2 3.18Å; N81-I92 HydrophobicContact CB-CD1 3.91Å; N81-I92 WeakPolarHBondContact OD1-CD1 3.4Å
82S97.8Very high96.6Very high0 Ų071.2 Ų71.20%035%0.346CS..EExtended strand (participates in β ladder)trans-101.7108.7-170.6-58.50000110.2H90 Y91 P136S82-H90 WeakPolarHBondContact O-CA 3.18Å; S82-Y91 PolarHBondContact N-O 2.92Å; S82-Y91 PolarHBondContact O-N 3.2Å; S82-P136 VanDerWaalsContact OG-CA 3.31Å; S82-P136 WeakPolarHBondContact OG-CA 3.5Å
83I96.8Very high96.6Very high79 Ų7968.1 Ų68.141%0.40533%0.334SS..EExtended strand (participates in β ladder)trans-122123.9-175.4-58.9168.6000110.1N81 L85 H90N81-I83 WeakPolarHBondContact ND2-CD1 3.3Å; I83-L85 HydrophobicContact CG2-CD2 3.72Å; I83-L85 HydrophobicContact CG2-CG 3.92Å; I83-H90 WeakPolarHBondContact CG1-NE2 3.41Å
84K94.8Very high96.8Very high77 Ų7762 Ų6234%0.33531%0.306SS..EExtended strand (participates in β ladder)trans-137.193.7170.7-170.8167.2-172.8-171.20109.6D86 E87 Q88 Y89 L135K84-D86 WeakPolarHBondContact CG-OD1 3.45Å; K84-D86 PolarHBondContact O-N 2.89Å; K84-E87 HydrophobicContact CD-CB 4.35Å; K84-E87 HydrophobicContact CD-CG 3.94Å; K84-E87 WeakPolarHBondContact CE-OE1 3.48Å; K84-E87 HydrophobicContact CG-CB 4.14Å; K84-E87 HydrophobicContact CG-CG 4.12Å; K84-E87 IonicContact NZ-OE1 2.8Å; K84-E87 PolarHBondContact NZ-OE1 3.28Å; K84-E87 PolarHBondContact O-N 3.43Å; K84-Q88 PolarHBondContact O-N 3.42Å; K84-Y89 PolarHBondContact N-O 2.98Å; K84-Y89 PolarHBondContact O-N 2.8Å; K84-L135 HydrophobicContact CB-CD2 3.81Å
85L93.8Very high96.8Very high145 Ų14561 Ų6176%0.75930%0.299SS*.THydrogen-bonded Turntrans-67.7-36-167.2-65.4178000113.3I83 E87 Q88I83-L85 HydrophobicContact CG2-CD2 3.72Å; I83-L85 HydrophobicContact CG2-CG 3.92Å; L85-E87 VanDerWaalsContact C-N 3.29Å; L85-E87 PolarHBondContact O-N 3.06Å; L85-Q88 WeakPolarHBondContact O-CA 3.5Å; L85-Q88 PolarHBondContact O-N 3.25Å
86D92.6Very high96.8Very high130 Ų13055.3 Ų55.370%0.69528%0.278SS*.THydrogen-bonded Turntrans-63.5-33.1176.556.9-47.2000112.5K84 Q88K84-D86 WeakPolarHBondContact CG-OD1 3.45Å; K84-D86 PolarHBondContact O-N 2.89Å; D86-Q88 VanDerWaalsContact C-N 3.33Å
87E90.8Very high96.8Very high69 Ų6951.1 Ų51.132%0.32226%0.259SS..THydrogen-bonded Turntrans-90.42.6172.6-65.2-173.7-167.500113M37 K84 L85 Y89M37-E87 HydrophobicContact CE-CB 4.5Å; K84-E87 HydrophobicContact CD-CB 4.35Å; K84-E87 HydrophobicContact CD-CG 3.94Å; K84-E87 WeakPolarHBondContact CE-OE1 3.48Å; K84-E87 HydrophobicContact CG-CB 4.14Å; K84-E87 HydrophobicContact CG-CG 4.12Å; K84-E87 IonicContact NZ-OE1 2.8Å; K84-E87 PolarHBondContact NZ-OE1 3.28Å; K84-E87 PolarHBondContact O-N 3.43Å; L85-E87 VanDerWaalsContact C-N 3.29Å; L85-E87 PolarHBondContact O-N 3.06Å; E87-Y89 PolarHBondContact O-N 3.49Å; E87-Y89 VanDerWaalsContact O-N 3.15Å
88Q92.1Very high96.8Very high139 Ų13950.1 Ų50.165%0.6525%0.251SS*.THydrogen-bonded Turntrans48.534-170-54.5-171.941.800113.7K9 K84 L85 D86K9-Q88 PolarHBondContact NZ-O 3.46Å; K84-Q88 PolarHBondContact O-N 3.42Å; L85-Q88 WeakPolarHBondContact O-CA 3.5Å; L85-Q88 PolarHBondContact O-N 3.25Å; D86-Q88 VanDerWaalsContact C-N 3.33Å
89Y94.3Very high96.8Very high28 Ų2851.6 Ų51.611%0.1126%0.256CS..EExtended strand (participates in β ladder)trans-97.5124.7-179-178.8-86.3000110K84 E87 Y91 F134 L135K84-Y89 PolarHBondContact N-O 2.98Å; K84-Y89 PolarHBondContact O-N 2.8Å; E87-Y89 PolarHBondContact O-N 3.49Å; E87-Y89 VanDerWaalsContact O-N 3.15Å; Y89-Y91 HydrophobicContact CD1-CD2 4.37Å; Y89-Y91 AromaticContact CD2-CD2 3.89Å; Y89-Y91 HydrophobicContact CD2-CD2 3.89Å; Y89-Y91 HydrophobicContact CD2-CE2 4.07Å; Y89-Y91 AromaticContact CE1-CD2 3.93Å; Y89-Y91 HydrophobicContact CE1-CD2 3.93Å; Y89-Y91 HydrophobicContact CE1-CG 4.4Å; Y89-Y91 AromaticContact CE2-CD2 3.38Å; Y89-Y91 HydrophobicContact CE2-CD2 3.38Å; Y89-Y91 AromaticContact CE2-CE2 3.7Å; Y89-Y91 HydrophobicContact CE2-CE2 3.7Å; Y89-Y91 HydrophobicContact CE2-CG 4.24Å; Y89-Y91 HydrophobicContact CG-CD2 4.35Å; Y89-Y91 AromaticContact CZ-CD2 3.41Å; Y89-Y91 VanDerWaalsContact CZ-CD2 3.41Å; Y89-Y91 AromaticContact CZ-CG 3.88Å; Y89-F134 AromaticContact CE2-CZ 3.96Å; Y89-F134 HydrophobicContact CE2-CZ 3.96Å; Y89-F134 AromaticContact CZ-CZ 3.87Å; Y89-F134 WeakPolarHBondContact OH-CZ 3.46Å; Y89-L135 HydrophobicContact CD1-CD2 3.87Å; Y89-L135 HydrophobicContact CE1-CD2 4.01Å
90H97.6Very high96.8Very high63 Ų6348.4 Ų48.429%0.29224%0.237SC..EExtended strand (participates in β ladder)trans-145.9111.2171.9-171.1171.5000109.3P11 G12 N81 S82 I83P11-H90 WeakPolarHBondContact CA-O 3.31Å; P11-H90 HydrophobicContact CB-CB 4.49Å; P11-H90 VanDerWaalsContact CG-CE1 3.48Å; P11-H90 WeakPolarHBondContact CG-CE1 3.31Å; G12-H90 PolarHBondContact N-O 3.44Å; N81-H90 PolarHBondContact OD1-NE2 3.18Å; S82-H90 WeakPolarHBondContact O-CA 3.18Å; I83-H90 WeakPolarHBondContact CG1-NE2 3.41Å
91Y98.3Very high96.8Very high58 Ų5849.7 Ų49.723%0.22724%0.244CC..EExtended strand (participates in β ladder)trans-128.4139.5175-83.5-103.9000111.1G12 H48 S82 Y89G12-Y91 WeakPolarHBondContact O-CA 3.21Å; H48-Y91 AromaticContact CD2-CE1 3.77Å; H48-Y91 AromaticContact NE2-CE1 3.42Å; H48-Y91 WeakPolarHBondContact NE2-CE1 3.36Å; H48-Y91 AromaticContact NE2-CZ 3.5Å; H48-Y91 PolarHBondContact NE2-OH 3.5Å; S82-Y91 PolarHBondContact N-O 2.92Å; S82-Y91 PolarHBondContact O-N 3.2Å; Y89-Y91 HydrophobicContact CD1-CD2 4.37Å; Y89-Y91 AromaticContact CD2-CD2 3.89Å; Y89-Y91 HydrophobicContact CD2-CD2 3.89Å; Y89-Y91 HydrophobicContact CD2-CE2 4.07Å; Y89-Y91 AromaticContact CE1-CD2 3.93Å; Y89-Y91 HydrophobicContact CE1-CD2 3.93Å; Y89-Y91 HydrophobicContact CE1-CG 4.4Å; Y89-Y91 AromaticContact CE2-CD2 3.38Å; Y89-Y91 HydrophobicContact CE2-CD2 3.38Å; Y89-Y91 AromaticContact CE2-CE2 3.7Å; Y89-Y91 HydrophobicContact CE2-CE2 3.7Å; Y89-Y91 HydrophobicContact CE2-CG 4.24Å; Y89-Y91 HydrophobicContact CG-CD2 4.35Å; Y89-Y91 AromaticContact CZ-CD2 3.41Å; Y89-Y91 VanDerWaalsContact CZ-CD2 3.41Å; Y89-Y91 AromaticContact CZ-CG 3.88Å
92I98.8Very high96.7Very high54 Ų5451.1 Ų51.128%0.27724%0.242SC..EExtended strand (participates in β ladder)trans-88.3121.4154.9-55.6-58.1000106.1P11 G12 V13 G14 V79 V80 N81P11-I92 HydrophobicContact CB-CG1 4.3Å; G12-I92 PolarHBondContact O-N 2.98Å; V13-I92 WeakPolarHBondContact CA-O 3.24Å; G14-I92 PolarHBondContact N-O 3.35Å; V79-I92 HydrophobicContact CG2-CG2 3.68Å; V80-I92 WeakPolarHBondContact O-CA 3.2Å; N81-I92 HydrophobicContact CB-CD1 3.91Å; N81-I92 WeakPolarHBondContact OD1-CD1 3.4Å
93T98.8Very high96.7Very high9 Ų956 Ų566%0.05528%0.276CS..EExtended strand (participates in β ladder)trans-115.3114.9-180-50.40000109.2G14 V79 V80 I95 P136G14-T93 CarbonylContact O-C 3.54Å; G14-T93 VanDerWaalsContact O-CA 3.31Å; G14-T93 WeakPolarHBondContact O-CA 3.21Å; V79-T93 WeakPolarHBondContact CA-O 3.38Å; V80-T93 PolarHBondContact N-O 2.72Å; V80-T93 PolarHBondContact O-N 3.17Å; T93-I95 HydrophobicContact CG2-CD1 3.84Å; T93-P136 HydrophobicContact CG2-CB 3.97Å; T93-P136 HydrophobicContact CG2-CG 4.48Å
94I98.9Very high96.7Very high10 Ų1057.3 Ų57.35%0.05128%0.277CS..EExtended strand (participates in β ladder)trans-75.1129.5168-60.896.8000107.2V13 G14 V15 G16 W55 F76 M96V13-I94 HydrophobicContact CG1-CD1 3.5Å; G14-I94 PolarHBondContact O-N 3.33Å; V15-I94 CarbonylContact C-O 3.55Å; V15-I94 VanDerWaalsContact CA-O 3.28Å; V15-I94 WeakPolarHBondContact CA-O 3.2Å; V15-I94 HydrophobicContact CG2-CB 4.44Å; G16-I94 PolarHBondContact N-O 2.92Å; W55-I94 HydrophobicContact CB-CG2 4.48Å; W55-I94 HydrophobicContact CD2-CG1 4.31Å; W55-I94 HydrophobicContact CD2-CG2 3.89Å; W55-I94 HydrophobicContact CE3-CG2 3.8Å; W55-I94 HydrophobicContact CG-CG2 4.2Å; W55-I94 HydrophobicContact CZ2-CG1 4.32Å; W55-I94 HydrophobicContact CZ3-CG2 4.32Å; F76-I94 HydrophobicContact CD2-CG2 4.02Å; F76-I94 HydrophobicContact CE2-CG2 4.17Å; I94-M96 HydrophobicContact CG2-CG 4.3Å; I94-M96 HydrophobicContact CG2-SD 3.72Å
95I98.8Very high96.7Very high1 Ų158.7 Ų58.71%0.00529%0.294CS..EExtended strand (participates in β ladder)trans-102.3117.9174.8-52.3-61.7000107.7G16 L18 L44 A77 S78 T93 L140G16-I95 WeakPolarHBondContact O-CA 3.35Å; L18-I95 HydrophobicContact CD1-CG2 3.63Å; L18-I95 HydrophobicContact CG-CG2 3.79Å; L44-I95 HydrophobicContact CD1-CD1 4.4Å; L44-I95 HydrophobicContact CD1-CG2 4.41Å; A77-I95 WeakPolarHBondContact CA-O 3.25Å; A77-I95 HydrophobicContact CB-CG2 4.17Å; A77-I95 WeakPolarHBondContact CB-O 3.45Å; A77-I95 PolarHBondContact N-O 2.61Å; S78-I95 PolarHBondContact N-O 3.11Å; S78-I95 VanDerWaalsContact N-O 3.13Å; S78-I95 PolarHBondContact O-N 3.44Å; T93-I95 HydrophobicContact CG2-CD1 3.84Å; I95-L140 HydrophobicContact CG1-CD1 4.23Å; I95-L140 HydrophobicContact CG1-CD2 4.18Å; I95-L140 HydrophobicContact CG2-CD2 3.88Å
96M98.8Very high96.7Very high0 Ų052.8 Ų52.80%026%0.264CS..EExtended strand (participates in β ladder)trans-100.7156.9171.5-56.2-59-77.600109.1V15 G16 V17 L18 W55 E56 A59 V74 R75 F76 I94V15-M96 HydrophobicContact CG1-CB 4.4Å; V15-M96 HydrophobicContact CG1-CG 3.66Å; G16-M96 PolarHBondContact O-N 3.11Å; V17-M96 CarbonylContact C-O 3.58Å; V17-M96 WeakPolarHBondContact CA-O 3.25Å; L18-M96 PolarHBondContact N-O 3.04Å; W55-M96 HydrophobicContact CB-CE 3.84Å; W55-M96 HydrophobicContact CB-CG 4.34Å; W55-M96 HydrophobicContact CB-SD 3.74Å; W55-M96 HydrophobicContact CE3-SD 4.21Å; E56-M96 HydrophobicContact CG-CE 3.89Å; A59-M96 HydrophobicContact CB-CB 4.01Å; A59-M96 HydrophobicContact CB-CG 4.12Å; V74-M96 HydrophobicContact CG1-CB 4.3Å; V74-M96 HydrophobicContact CG1-CE 4.08Å; R75-M96 CarbonylContact O-C 3.46Å; R75-M96 WeakPolarHBondContact O-CA 3.23Å; F76-M96 HydrophobicContact CB-SD 4.33Å; F76-M96 HydrophobicContact CD2-SD 4.44Å; I94-M96 HydrophobicContact CG2-CG 4.3Å; I94-M96 HydrophobicContact CG2-SD 3.72Å
97Q98.6Very high96.8Very high12 Ų1252.1 Ų52.16%0.05626%0.257CS..EExtended strand (participates in β ladder)trans-125.6134.3170.9-178.7177.1-0.100108.7L18 V74 R75 A77 P147L18-Q97 HydrophobicContact CB-CB 4.08Å; L18-Q97 HydrophobicContact CB-CG 4.07Å; L18-Q97 HydrophobicContact CD1-CB 4.48Å; L18-Q97 WeakPolarHBondContact O-CA 3.28Å; L18-Q97 WeakPolarHBondContact O-CG 3.47Å; V74-Q97 CarbonylContact C-O 3.59Å; V74-Q97 VanDerWaalsContact CA-O 3.31Å; V74-Q97 WeakPolarHBondContact CA-O 3.42Å; R75-Q97 HydrophobicContact CG-CB 4.49Å; R75-Q97 PolarHBondContact N-O 2.81Å; R75-Q97 VanDerWaalsContact NH2-NE2 3.2Å; R75-Q97 PolarHBondContact O-N 3.08Å; A77-Q97 HydrophobicContact CB-CB 4.12Å; Q97-P147 PolarHBondContact NE2-O 3.42Å
98G98.3Very high97.1Very high0 Ų050.1 Ų50.10%025%0.25CS..EExtended strand (participates in β ladder)trans-143.5150.1177.900000111.2L18 V19 T20L18-G98 PolarHBondContact O-N 3.28Å; L18-G98 VanDerWaalsContact O-N 3.11Å; V19-G98 WeakPolarHBondContact CA-O 3.38Å; T20-G98 PolarHBondContact N-O 3.44Å; T20-G98 PolarHBondContact OG1-O 3.21Å
99E98.3Very high97.4Very high50 Ų5047.3 Ų47.323%0.23424%0.242CC..EExtended strand (participates in β ladder)trans-98.8141.8175.9-169.3-169.8141.800110.1T20 L71 K72 D101T20-E99 CarbonylContact O-C 3.54Å; T20-E99 VanDerWaalsContact O-CA 3.28Å; T20-E99 WeakPolarHBondContact O-CA 3.43Å; L71-E99 CarbonylContact C-O 3.47Å; L71-E99 VanDerWaalsContact CA-O 3.24Å; L71-E99 WeakPolarHBondContact CA-O 3.33Å; K72-E99 WeakPolarHBondContact CE-OE1 3.45Å; K72-E99 HydrophobicContact CG-CB 4.21Å; K72-E99 WeakPolarHBondContact CG-O 3.15Å; K72-E99 PolarHBondContact N-O 2.98Å; K72-E99 IonicContact NZ-OE1 3.94Å; K72-E99 PolarHBondContact NZ-OE1 2.95Å; K72-E99 IonicContact NZ-OE2 2.79Å; K72-E99 PolarHBondContact O-N 3.45Å; E99-D101 PolarHBondContact O-N 3.05Å
100V98.4Very high97.5Very high0 Ų048 Ų480%025%0.248CC..EExtended strand (participates in β ladder)trans-57.4126.1172.7175.60000110.8V19 T20 D21 V69 R70 K72 R102 W121V19-V100 HydrophobicContact CG1-CG2 3.79Å; T20-V100 PolarHBondContact O-N 2.76Å; D21-V100 HydrophobicContact CB-CB 4.18Å; D21-V100 HydrophobicContact CB-CG2 3.98Å; V69-V100 HydrophobicContact CG1-CB 4.1Å; V69-V100 HydrophobicContact CG1-CG1 3.57Å; V69-V100 HydrophobicContact CG1-CG2 3.67Å; R70-V100 WeakPolarHBondContact O-CA 3.42Å; K72-V100 WeakPolarHBondContact CE-O 3.25Å; V100-R102 HydrophobicContact CG1-CG 4.14Å; V100-R102 PolarHBondContact O-N 2.87Å; V100-W121 HydrophobicContact CG2-CH2 3.65Å; V100-W121 HydrophobicContact CG2-CZ2 4.07Å
101D98.3Very high97.5Very high31 Ų3149.2 Ų49.217%0.16626%0.256CS..  trans-83.297.3170.8-174.7-1.1000110.3R70 K72 E99 S103 Y104R70-D101 HydrophobicContact CB-CB 4.3Å; R70-D101 PolarHBondContact O-N 3.45Å; K72-D101 HydrophobicContact CB-CB 4.22Å; K72-D101 HydrophobicContact CD-CB 4.39Å; K72-D101 HydrophobicContact CG-CB 4.17Å; E99-D101 PolarHBondContact O-N 3.05Å; D101-S103 PolarHBondContact O-N 3.36Å; D101-S103 VanDerWaalsContact O-N 3.12Å; D101-S103 WeakPolarHBondContact OD1-CB 3.18Å; D101-S103 PolarHBondContact OD1-N 3.08Å; D101-S103 PolarHBondContact OD1-OG 2.89Å; D101-Y104 HydrophobicContact CB-CD2 4.21Å; D101-Y104 PolarHBondContact O-N 3.29Å; D101-Y104 VanDerWaalsContact O-N 3.17Å; D101-Y104 WeakPolarHBondContact OD2-CD2 3.29Å; D101-Y104 VanDerWaalsContact OD2-CE2 3.25Å; D101-Y104 WeakPolarHBondContact OD2-CE2 3.49Å
102R96.7Very high97.4Very high118 Ų11848.4 Ų48.445%0.44526%0.255SS..THydrogen-bonded Turntrans-734.3-179.6-54.7-16776.2170.712.6114.6D21 S22 V100 Y104D21-R102 WeakPolarHBondContact OD1-CD 3.48Å; S22-R102 WeakPolarHBondContact OG-CD 3.48Å; V100-R102 HydrophobicContact CG1-CG 4.14Å; V100-R102 PolarHBondContact O-N 2.87Å; R102-Y104 PolarHBondContact O-N 2.85Å
103S97.6Very high97.3Very high103 Ų10349.1 Ų49.172%0.7226%0.262SS*.THydrogen-bonded Turntrans-70.1-12.6165.3-440000111.9D101D101-S103 PolarHBondContact O-N 3.36Å; D101-S103 VanDerWaalsContact O-N 3.12Å; D101-S103 WeakPolarHBondContact OD1-CB 3.18Å; D101-S103 PolarHBondContact OD1-N 3.08Å; D101-S103 PolarHBondContact OD1-OG 2.89Å
104Y96.7Very high97.1Very high107 Ų10754.3 Ų54.342%0.4229%0.286SS..SBendtrans-122.2173.8178.4-61.1-83.9000110.5R70 D101 R102 S106R70-Y104 HydrophobicContact CB-CD2 4.18Å; R70-Y104 HydrophobicContact CB-CG 4.5Å; R70-Y104 HydrophobicContact CG-CD2 4.37Å; R70-Y104 HydrophobicContact CG-CG 4.35Å; D101-Y104 HydrophobicContact CB-CD2 4.21Å; D101-Y104 PolarHBondContact O-N 3.29Å; D101-Y104 VanDerWaalsContact O-N 3.17Å; D101-Y104 WeakPolarHBondContact OD2-CD2 3.29Å; D101-Y104 VanDerWaalsContact OD2-CE2 3.25Å; D101-Y104 WeakPolarHBondContact OD2-CE2 3.49Å; R102-Y104 PolarHBondContact O-N 2.85Å; Y104-S106 PolarHBondContact O-N 3.39Å; Y104-S106 VanDerWaalsContact O-N 3.12Å
105P94.5Very high96.9Very high106 Ų10657.8 Ų57.869%0.68830%0.301SS*.  trans-51121.7170.8-27.736.8000111.1
106S93.1Very high96.7Very high20 Ų2057.9 Ų57.914%0.1430%0.302CS..  trans-103.3-12.2-170.361.40000114.1Y104Y104-S106 PolarHBondContact O-N 3.39Å; Y104-S106 VanDerWaalsContact O-N 3.12Å
107E96.1Very high96.6Very high116 Ų11663 Ų6354%0.54233%0.326SS..SBendtrans-84124-179-63.4-54.4140.600110.5
108P97.2Very high96.4Very high27 Ų2763.5 Ų63.518%0.17533%0.333CS..  trans-69135.4-179.228.2-33.9000111.5L29 A67 V69 W119L29-P108 HydrophobicContact CD1-CB 4.09Å; L29-P108 HydrophobicContact CD1-CG 3.71Å; L29-P108 HydrophobicContact CD2-CB 4Å; A67-P108 HydrophobicContact CB-CB 4.37Å; A67-P108 WeakPolarHBondContact O-CA 3.42Å; V69-P108 HydrophobicContact CG2-CB 4.04Å; P108-W119 HydrophobicContact CB-CB 3.97Å; P108-W119 HydrophobicContact CB-CG 4.35Å; P108-W119 HydrophobicContact CG-CB 4.22Å
109V97.3Very high96.4Very high80 Ų8064.8 Ų64.849%0.48534%0.338SS..  trans-115137177.7-179.40000108.8E66 A67 L111E66-V109 VanDerWaalsContact O-O 3.12Å; A67-V109 CarbonylContact C-O 3.55Å; A67-V109 VanDerWaalsContact CA-O 3.25Å; A67-V109 WeakPolarHBondContact CA-O 3.32Å; A67-V109 PolarHBondContact O-N 3.12Å; V109-L111 HydrophobicContact CB-CD2 4.33Å; V109-L111 HydrophobicContact CB-CG 4.45Å; V109-L111 HydrophobicContact CG1-CD2 3.91Å; V109-L111 HydrophobicContact CG1-CG 4.4Å; V109-L111 PolarHBondContact O-N 2.82Å
110N97.4Very high96.4Very high42 Ų4266.5 Ų66.523%0.22535%0.352CS..  trans-77.188.2174.2-171.311.9000110.2E112 N116 E117 G118N110-E112 VanDerWaalsContact C-N 3.35Å; N110-N116 PolarHBondContact ND2-O 3.19Å; N110-E117 PolarHBondContact ND2-O 2.93Å; N110-G118 PolarHBondContact ND2-N 3.27Å
111L97.4Very high96.4Very high90 Ų9068.3 Ų68.347%0.47136%0.359SS..SBendtrans-78.1-20.5-176.2-68.1178.6000113.2M64 E65 E66 V109 P113M64-L111 VanDerWaalsContact O-CD1 3.3Å; M64-L111 WeakPolarHBondContact O-CD1 3.45Å; E65-L111 WeakPolarHBondContact O-CB 3.48Å; E65-L111 WeakPolarHBondContact O-CD1 3.4Å; E66-L111 PolarHBondContact O-N 3.46Å; V109-L111 HydrophobicContact CB-CD2 4.33Å; V109-L111 HydrophobicContact CB-CG 4.45Å; V109-L111 HydrophobicContact CG1-CD2 3.91Å; V109-L111 HydrophobicContact CG1-CG 4.4Å; V109-L111 PolarHBondContact O-N 2.82Å; L111-P113 VanDerWaalsContact O-CD 3.26Å; L111-P113 WeakPolarHBondContact O-CD 3.29Å
112E96.2Very high96.4Very high41 Ų4168.1 Ų68.119%0.19236%0.359CS..  trans-120.265.8178.1-57.7-164.4127.900111.4N110 E114 K115 N116N110-E112 VanDerWaalsContact C-N 3.35Å; E112-E114 VanDerWaalsContact C-OE2 3.25Å; E112-E114 PolarHBondContact O-N 3.17Å; E112-K115 HydrophobicContact CB-CB 4.31Å; E112-K115 HydrophobicContact CB-CD 4.21Å; E112-K115 PolarHBondContact O-N 3.3Å; E112-K115 IonicContact OE1-NZ 3.8Å; E112-K115 PolarHBondContact OE1-NZ 3.34Å; E112-K115 WeakPolarHBondContact OE2-CD 3.4Å; E112-K115 WeakPolarHBondContact OE2-CE 3.09Å; E112-K115 IonicContact OE2-NZ 2.64Å; E112-K115 PolarHBondContact OE2-NZ 3.3Å; E112-N116 PolarHBondContact O-N 2.8Å
113P96.4Very high96.4Very high68 Ų6866.2 Ų66.244%0.44236%0.355SS..THydrogen-bonded Turntrans-64.9-14.6-171.728.8-37.4000114.3K34 L111 N116K34-P113 VanDerWaalsContact CD-O 3.32Å; K34-P113 WeakPolarHBondContact CD-O 3.32Å; K34-P113 PolarHBondContact NZ-O 3.31Å; L111-P113 VanDerWaalsContact O-CD 3.26Å; L111-P113 WeakPolarHBondContact O-CD 3.29Å; P113-N116 CarbonylContact C-O 3.51Å; P113-N116 VanDerWaalsContact O-O 3.12Å
114E95.3Very high96.3Very high118 Ų11861.8 Ų61.855%0.55132%0.323SS*.THydrogen-bonded Turntrans-77.9-23.3172.476.6-66.4164.800113K34 E112K34-E114 WeakPolarHBondContact CB-O 3.49Å; E112-E114 VanDerWaalsContact C-OE2 3.25Å; E112-E114 PolarHBondContact O-N 3.17Å
115K93.1Very high96.2Very high83 Ų8362.8 Ų62.836%0.36134%0.335SS..THydrogen-bonded Turntrans-101.6-26.4179-64.7176.2-165.3167.30113.2K34 E112K34-K115 PolarHBondContact N-O 2.81Å; E112-K115 HydrophobicContact CB-CB 4.31Å; E112-K115 HydrophobicContact CB-CD 4.21Å; E112-K115 PolarHBondContact O-N 3.3Å; E112-K115 IonicContact OE1-NZ 3.8Å; E112-K115 PolarHBondContact OE1-NZ 3.34Å; E112-K115 WeakPolarHBondContact OE2-CD 3.4Å; E112-K115 WeakPolarHBondContact OE2-CE 3.09Å; E112-K115 IonicContact OE2-NZ 2.64Å; E112-K115 PolarHBondContact OE2-NZ 3.3Å
116N94.9Very high96.3Very high4 Ų463.8 Ų63.82%0.02133%0.331CS..EExtended strand (participates in β ladder)trans-133.5144.9-175.9-174.736.8000112.2G31 K32 K34 N110 E112 P113 G118G31-N116 VanDerWaalsContact C-OD1 3.29Å; G31-N116 VanDerWaalsContact CA-OD1 3.32Å; G31-N116 WeakPolarHBondContact CA-OD1 3.41Å; K32-N116 PolarHBondContact N-OD1 3.12Å; K32-N116 PolarHBondContact O-OD1 3.02Å; K34-N116 WeakPolarHBondContact CE-O 3.28Å; K34-N116 PolarHBondContact NZ-O 2.72Å; N110-N116 PolarHBondContact ND2-O 3.19Å; E112-N116 PolarHBondContact O-N 2.8Å; P113-N116 CarbonylContact C-O 3.51Å; P113-N116 VanDerWaalsContact O-O 3.12Å; N116-G118 VanDerWaalsContact ND2-C 3.27Å; N116-G118 PolarHBondContact ND2-N 2.95Å; N116-G118 PolarHBondContact ND2-O 2.87Å; N116-G118 PolarHBondContact OD1-O 2.79Å
117E96.6Very high96.4Very high108 Ų10863.9 Ų63.951%0.50533%0.329SS..EExtended strand (participates in β ladder)trans-75-25.5174.1-73179.8-158.300112.8K32 K34 N110K32-E117 HydrophobicContact CB-CB 4.2Å; K32-E117 WeakPolarHBondContact CD-OE2 3.39Å; K32-E117 IonicContact NZ-OE2 3.73Å; K32-E117 PolarHBondContact O-N 3.38Å; K34-E117 HydrophobicContact CD-CG 4.22Å; K34-E117 HydrophobicContact CG-CG 3.89Å; N110-E117 PolarHBondContact ND2-O 2.93Å
118G95.6Very high96.4Very high21 Ų2159.6 Ų59.622%0.21631%0.311CS..EExtended strand (participates in β ladder)trans150.4173.5-177.600000110.8G31 N110 N116G31-G118 VanDerWaalsContact CA-O 3.24Å; G31-G118 WeakPolarHBondContact CA-O 3.48Å; N110-G118 PolarHBondContact ND2-N 3.27Å; N116-G118 VanDerWaalsContact ND2-C 3.27Å; N116-G118 PolarHBondContact ND2-N 2.95Å; N116-G118 PolarHBondContact ND2-O 2.87Å; N116-G118 PolarHBondContact OD1-O 2.79Å
119W98Very high96.3Very high27 Ų2765.2 Ų65.210%0.10234%0.335CS..EExtended strand (participates in β ladder)trans-109.6141.9-179.7-63.7113.4000110.7L29 L30 G31 P45 E66 A67 P108L29-W119 HydrophobicContact CD1-CB 3.92Å; L29-W119 HydrophobicContact CD2-CB 4.15Å; L29-W119 HydrophobicContact CD2-CD2 4.01Å; L29-W119 HydrophobicContact CD2-CE3 3.95Å; L29-W119 HydrophobicContact CD2-CG 4.11Å; L29-W119 HydrophobicContact CG-CB 4.07Å; L29-W119 HydrophobicContact CG-CD2 4.33Å; L29-W119 HydrophobicContact CG-CE3 3.91Å; L29-W119 HydrophobicContact CG-CG 4.43Å; L30-W119 VanDerWaalsContact C-CE3 3.49Å; L30-W119 CarbonylContact O-C 3.46Å; L30-W119 WeakPolarHBondContact O-CA 3.38Å; G31-W119 VanDerWaalsContact CA-CE3 3.49Å; G31-W119 VanDerWaalsContact CA-CZ3 3.49Å; G31-W119 VanDerWaalsContact N-CE3 3.35Å; G31-W119 VanDerWaalsContact N-CZ3 3.29Å; P45-W119 HydrophobicContact CB-CH2 3.9Å; P45-W119 HydrophobicContact CB-CZ2 4.41Å; P45-W119 HydrophobicContact CB-CZ3 4.33Å; P45-W119 HydrophobicContact CG-CE3 4.2Å; P45-W119 HydrophobicContact CG-CH2 3.64Å; P45-W119 HydrophobicContact CG-CZ2 4.28Å; P45-W119 HydrophobicContact CG-CZ3 3.57Å; E66-W119 HydrophobicContact CB-CZ2 3.79Å; E66-W119 PolarHBondContact O-NE1 2.88Å; A67-W119 HydrophobicContact CB-CD2 4.45Å; A67-W119 HydrophobicContact CB-CG 4.44Å; P108-W119 HydrophobicContact CB-CB 3.97Å; P108-W119 HydrophobicContact CB-CG 4.35Å; P108-W119 HydrophobicContact CG-CB 4.22Å
120T97.8Very high96.2Very high86 Ų8664.8 Ų64.853%0.52833%0.328SS..EExtended strand (participates in β ladder)trans-142.3135.7179.1-59.10000110.1L30 T122L30-T120 PolarHBondContact N-O 3.04Å; L30-T120 PolarHBondContact O-N 3.49Å; T120-T122 PolarHBondContact O-N 3.34Å
121W98.2Very high96.1Very high39 Ų3968.8 Ų68.815%0.14835%0.349CS..EExtended strand (participates in β ladder)trans-73.5112.6169.6-65111000109.6V19 D21 H24 C27 L29 V100V19-W121 HydrophobicContact CG1-CH2 3.93Å; V19-W121 HydrophobicContact CG1-CZ3 4.34Å; V19-W121 WeakPolarHBondContact O-CZ3 3.28Å; D21-W121 HydrophobicContact CB-CH2 3.48Å; D21-W121 VanDerWaalsContact CB-CH2 3.48Å; D21-W121 HydrophobicContact CB-CZ2 3.78Å; D21-W121 HydrophobicContact CB-CZ3 3.91Å; H24-W121 HydrophobicContact CB-CB 4.18Å; H24-W121 HydrophobicContact CB-CD2 4.04Å; H24-W121 HydrophobicContact CB-CE3 4.2Å; H24-W121 HydrophobicContact CB-CG 4.04Å; H24-W121 AromaticContact CD2-CD1 3.34Å; H24-W121 AromaticContact CD2-CD2 3.68Å; H24-W121 AromaticContact CD2-CE2 3.5Å; H24-W121 AromaticContact CD2-CG 3.59Å; H24-W121 AromaticContact CD2-NE1 3.26Å; H24-W121 PolarHBondContact CD2-NE1 2.95Å; H24-W121 VanDerWaalsContact CD2-NE1 3.26Å; H24-W121 AromaticContact CE1-CD1 3.6Å; H24-W121 AromaticContact CG-CD1 3.72Å; H24-W121 AromaticContact CG-CD2 3.87Å; H24-W121 AromaticContact CG-CG 3.58Å; H24-W121 AromaticContact ND1-CD1 3.86Å; H24-W121 AromaticContact ND1-CG 3.91Å; H24-W121 AromaticContact NE2-CD1 3.27Å; H24-W121 VanDerWaalsContact NE2-CD1 3.27Å; H24-W121 AromaticContact NE2-CG 3.95Å; H24-W121 AromaticContact NE2-NE1 3.33Å; H24-W121 PolarHBondContact NE2-NE1 2.88Å; C27-W121 HydrophobicContact CB-CB 4.07Å; C27-W121 HydrophobicContact CB-CE3 4.26Å; L29-W121 HydrophobicContact CB-CE3 4.24Å; L29-W121 HydrophobicContact CB-CH2 4.38Å; L29-W121 HydrophobicContact CB-CZ3 4Å; L29-W121 HydrophobicContact CD1-CD2 3.84Å; L29-W121 HydrophobicContact CD1-CE3 4.05Å; L29-W121 HydrophobicContact CD1-CG 4.37Å; L29-W121 HydrophobicContact CD1-CH2 4.23Å; L29-W121 HydrophobicContact CD1-CZ2 4.04Å; L29-W121 HydrophobicContact CD1-CZ3 4.25Å; V100-W121 HydrophobicContact CG2-CH2 3.65Å; V100-W121 HydrophobicContact CG2-CZ2 4.07Å
122T98.1Very high96.1Very high27 Ų2768.9 Ų68.917%0.16635%0.347CS..EExtended strand (participates in β ladder)trans-115.8129.9-178.6-540000109.8C27 V28 L30 T120 W124 F127C27-T122 CarbonylContact C-O 3.37Å; C27-T122 WeakPolarHBondContact CA-O 3.13Å; V28-T122 PolarHBondContact N-O 2.97Å; V28-T122 PolarHBondContact O-N 2.94Å; L30-T122 HydrophobicContact CD1-CG2 4.11Å; T120-T122 PolarHBondContact O-N 3.34Å; T122-W124 PolarHBondContact O-N 2.85Å; T122-F127 HydrophobicContact CG2-CD1 3.7Å; T122-F127 HydrophobicContact CG2-CE1 4.03Å; T122-F127 WeakPolarHBondContact O-CE1 3.24Å
123Q97.3Very high96.2Very high77 Ų7767.2 Ų67.236%0.3634%0.34SS..EExtended strand (participates in β ladder)trans-62.6132.3174.2-68.9-174.2-17.100110S26 C27 D125 Q126 F127S26-Q123 WeakPolarHBondContact O-CA 3.2Å; C27-Q123 VanDerWaalsContact SG-CG 3.56Å; Q123-D125 VanDerWaalsContact C-N 3.28Å; Q123-D125 WeakPolarHBondContact CB-OD1 3.5Å; Q123-D125 PolarHBondContact O-N 2.85Å; Q123-Q126 HydrophobicContact CB-CB 4.11Å; Q123-Q126 HydrophobicContact CB-CG 4.11Å; Q123-Q126 CarbonylContact O-C 3.58Å; Q123-Q126 WeakPolarHBondContact O-CA 3.25Å; Q123-Q126 PolarHBondContact O-N 3.43Å; Q123-F127 VanDerWaalsContact O-CD1 3.3Å; Q123-F127 WeakPolarHBondContact O-CD1 3.39Å; Q123-F127 PolarHBondContact O-N 3.25Å
124W95.8Very high96.2Very high11 Ų1165.5 Ų65.54%0.04233%0.325CS..G310 helixtrans-58.2-37.1-173.1177.3-102.9000114.3L18 S26 V28 T122 Q126 F127 L140 R141 F145 Q146 P147 F148L18-W124 HydrophobicContact CD2-CH2 4.42Å; L18-W124 HydrophobicContact CD2-CZ3 3.83Å; S26-W124 PolarHBondContact O-N 3.29Å; V28-W124 HydrophobicContact CG2-CE3 4.17Å; T122-W124 PolarHBondContact O-N 2.85Å; W124-Q126 VanDerWaalsContact C-N 3.27Å; W124-Q126 PolarHBondContact O-N 2.79Å; W124-F127 HydrophobicContact CE3-CD1 4.49Å; W124-F127 HydrophobicContact CE3-CD2 4.05Å; W124-F127 HydrophobicContact CE3-CE1 4.07Å; W124-F127 AromaticContact CE3-CE2 3.58Å; W124-F127 HydrophobicContact CE3-CE2 3.58Å; W124-F127 HydrophobicContact CE3-CG 4.5Å; W124-F127 AromaticContact CE3-CZ 3.61Å; W124-F127 HydrophobicContact CE3-CZ 3.61Å; W124-F127 HydrophobicContact CZ3-CD2 4.11Å; W124-F127 AromaticContact CZ3-CE2 3.51Å; W124-F127 HydrophobicContact CZ3-CE2 3.51Å; W124-F127 AromaticContact CZ3-CZ 3.91Å; W124-F127 HydrophobicContact CZ3-CZ 3.91Å; W124-F127 PolarHBondContact O-N 2.88Å; W124-L140 HydrophobicContact CH2-CD2 4.36Å; W124-R141 HydrophobicContact CH2-CG 4.46Å; W124-F145 HydrophobicContact CH2-CD1 4.22Å; W124-F145 HydrophobicContact CZ2-CD1 4.21Å; W124-F145 WeakPolarHBondContact CZ2-O 3.39Å; W124-Q146 VanDerWaalsContact NE1-OE1 3.12Å; W124-P147 HydrophobicContact CB-CG 4.47Å; W124-P147 HydrophobicContact CD2-CG 3.41Å; W124-P147 VanDerWaalsContact CD2-CG 3.41Å; W124-P147 HydrophobicContact CE3-CG 3.59Å; W124-P147 HydrophobicContact CG-CG 3.81Å; W124-P147 HydrophobicContact CH2-CG 4.19Å; W124-P147 VanDerWaalsContact CZ2-CD 3.48Å; W124-P147 HydrophobicContact CZ2-CG 4.06Å; W124-P147 HydrophobicContact CZ3-CG 3.97Å; W124-F148 HydrophobicContact CB-CD2 4.09Å; W124-F148 HydrophobicContact CB-CE2 3.78Å; W124-F148 HydrophobicContact CG-CE2 4.44Å
125D94.3Very high96.4Very high128 Ų12862.1 Ų62.168%0.68431%0.31SS*.G310 helixtrans-75.5-15.3176.763.2-18.8000113.4Q123Q123-D125 VanDerWaalsContact C-N 3.28Å; Q123-D125 WeakPolarHBondContact CB-OD1 3.5Å; Q123-D125 PolarHBondContact O-N 2.85Å
126Q95.7Very high96.6Very high127 Ų12758.6 Ų58.659%0.59330%0.296SS*.G310 helixtrans-105.815.3175.8-59-179.3-0.100112.7Q123 W124Q123-Q126 HydrophobicContact CB-CB 4.11Å; Q123-Q126 HydrophobicContact CB-CG 4.11Å; Q123-Q126 CarbonylContact O-C 3.58Å; Q123-Q126 WeakPolarHBondContact O-CA 3.25Å; Q123-Q126 PolarHBondContact O-N 3.43Å; W124-Q126 VanDerWaalsContact C-N 3.27Å; W124-Q126 PolarHBondContact O-N 2.79Å
127F95.7Very high96.7Very high21 Ų2158.6 Ų58.69%0.09230%0.296CS..PPolyproline II helixtrans-55.1149.3173.7-93.730.2000111.2V28 L30 T122 Q123 W124 L137V28-F127 HydrophobicContact CB-CE1 4.14Å; V28-F127 HydrophobicContact CB-CZ 3.76Å; V28-F127 HydrophobicContact CG1-CZ 4.02Å; V28-F127 HydrophobicContact CG2-CZ 4.5Å; L30-F127 HydrophobicContact CD1-CD1 3.92Å; L30-F127 HydrophobicContact CD1-CD2 4.16Å; L30-F127 HydrophobicContact CD1-CE1 3.66Å; L30-F127 HydrophobicContact CD1-CE2 3.92Å; L30-F127 HydrophobicContact CD1-CG 4.15Å; L30-F127 HydrophobicContact CD1-CZ 3.65Å; L30-F127 HydrophobicContact CD2-CE1 4.42Å; L30-F127 HydrophobicContact CD2-CE2 3.81Å; L30-F127 HydrophobicContact CD2-CZ 3.63Å; L30-F127 HydrophobicContact CG-CE1 3.98Å; L30-F127 HydrophobicContact CG-CE2 4.22Å; L30-F127 HydrophobicContact CG-CZ 3.69Å; T122-F127 HydrophobicContact CG2-CD1 3.7Å; T122-F127 HydrophobicContact CG2-CE1 4.03Å; T122-F127 WeakPolarHBondContact O-CE1 3.24Å; Q123-F127 VanDerWaalsContact O-CD1 3.3Å; Q123-F127 WeakPolarHBondContact O-CD1 3.39Å; Q123-F127 PolarHBondContact O-N 3.25Å; W124-F127 HydrophobicContact CE3-CD1 4.49Å; W124-F127 HydrophobicContact CE3-CD2 4.05Å; W124-F127 HydrophobicContact CE3-CE1 4.07Å; W124-F127 AromaticContact CE3-CE2 3.58Å; W124-F127 HydrophobicContact CE3-CE2 3.58Å; W124-F127 HydrophobicContact CE3-CG 4.5Å; W124-F127 AromaticContact CE3-CZ 3.61Å; W124-F127 HydrophobicContact CE3-CZ 3.61Å; W124-F127 HydrophobicContact CZ3-CD2 4.11Å; W124-F127 AromaticContact CZ3-CE2 3.51Å; W124-F127 HydrophobicContact CZ3-CE2 3.51Å; W124-F127 AromaticContact CZ3-CZ 3.91Å; W124-F127 HydrophobicContact CZ3-CZ 3.91Å; W124-F127 PolarHBondContact O-N 2.88Å; F127-L137 HydrophobicContact CE2-CD1 4.21Å; F127-L137 HydrophobicContact CE2-CD2 4.1Å
128P96.5Very high96.8Very high26 Ų2653.7 Ų53.717%0.16927%0.274CS..PPolyproline II helixtrans-52.2157.8169-23.832.3000112Y42 Q132 L133Y42-P128 HydrophobicContact CD1-CG 4.47Å; Y42-P128 HydrophobicContact CD2-CB 3.99Å; Y42-P128 HydrophobicContact CD2-CG 3.48Å; Y42-P128 VanDerWaalsContact CD2-CG 3.48Å; Y42-P128 HydrophobicContact CE2-CB 4.3Å; Y42-P128 HydrophobicContact CE2-CG 3.74Å; Y42-P128 HydrophobicContact CG-CG 3.87Å; P128-Q132 HydrophobicContact CB-CB 3.85Å; P128-L133 HydrophobicContact CB-CD2 3.93Å; P128-L133 HydrophobicContact CG-CD2 4.11Å
129Q95.8Very high96.9Very high145 Ų14553.8 Ų53.868%0.67827%0.271SS*.PPolyproline II helixtrans-59.7153173.6-63-136.1-28.400110.9D131 Q132 L133Q129-D131 VanDerWaalsContact CB-OD1 3.26Å; Q129-D131 WeakPolarHBondContact CB-OD1 3.44Å; Q129-D131 PolarHBondContact O-N 2.99Å; Q129-D131 VanDerWaalsContact O-N 3.09Å; Q129-Q132 WeakPolarHBondContact O-CA 3.34Å; Q129-Q132 WeakPolarHBondContact O-CB 3.43Å; Q129-Q132 PolarHBondContact O-N 2.92Å; Q129-L133 PolarHBondContact O-N 3Å
130E94.6Very high96.9Very high72 Ų7252.5 Ų52.534%0.33627%0.267SS..G310 helixtrans-57.3-30-171-64.6178.3178.100113.7Q132 L133 A138 R141 Q142E130-Q132 PolarHBondContact O-N 3.34Å; E130-L133 PolarHBondContact O-N 2.86Å; E130-A138 HydrophobicContact CB-CB 4.47Å; E130-A138 WeakPolarHBondContact O-CB 3.3Å; E130-R141 HydrophobicContact CG-CB 4.35Å; E130-Q142 WeakPolarHBondContact OE2-CG 3.35Å; E130-Q142 PolarHBondContact OE2-NE2 3.17Å
131D95.1Very high96.7Very high126 Ų12651.8 Ų51.867%0.67425%0.254SS*.G310 helixtrans-70.9-17.8176.867-23.5000113.8Q129Q129-D131 VanDerWaalsContact CB-OD1 3.26Å; Q129-D131 WeakPolarHBondContact CB-OD1 3.44Å; Q129-D131 PolarHBondContact O-N 2.99Å; Q129-D131 VanDerWaalsContact O-N 3.09Å
132Q97.3Very high96.6Very high91 Ų9155.7 Ų55.743%0.42527%0.274SS..G310 helixtrans-95.5-5.2173.7-66.1170.267.900112.5T41 Y42 P128 Q129 E130T41-Q132 CarbonylContact C-O 3.43Å; T41-Q132 WeakPolarHBondContact CA-O 3.39Å; T41-Q132 VanDerWaalsContact CB-O 3.31Å; T41-Q132 WeakPolarHBondContact CB-O 3.25Å; Y42-Q132 PolarHBondContact N-O 2.99Å; P128-Q132 HydrophobicContact CB-CB 3.85Å; Q129-Q132 WeakPolarHBondContact O-CA 3.34Å; Q129-Q132 WeakPolarHBondContact O-CB 3.43Å; Q129-Q132 PolarHBondContact O-N 2.92Å; E130-Q132 PolarHBondContact O-N 3.34Å
133L97.8Very high96.4Very high7 Ų759.5 Ų59.54%0.03729%0.29CS..BIsolated β-bridgetrans-91.5146.6177.2-55.7179.1000110.2P128 Q129 E130 L137 A138 R141P128-L133 HydrophobicContact CB-CD2 3.93Å; P128-L133 HydrophobicContact CG-CD2 4.11Å; Q129-L133 PolarHBondContact O-N 3Å; E130-L133 PolarHBondContact O-N 2.86Å; L133-L137 HydrophobicContact CB-CB 4.43Å; L133-L137 HydrophobicContact CB-CD2 4.43Å; L133-L137 HydrophobicContact CB-CG 4.32Å; L133-L137 HydrophobicContact CD1-CG 4.18Å; L133-L137 HydrophobicContact CD2-CD2 4.05Å; L133-A138 HydrophobicContact CB-CB 4.09Å; L133-R141 HydrophobicContact CD1-CG 3.8Å
134F97.7Very high96.2Very high31 Ų3158.1 Ų58.114%0.13630%0.296CS..  trans-64.2142.8171.6-174.9-130.5000109.3T41 Y42 Q43 Y89 P136 L137 A138T41-F134 WeakPolarHBondContact OG1-CA 3.24Å; Y42-F134 WeakPolarHBondContact O-CB 3.32Å; Y42-F134 PolarHBondContact O-N 3.41Å; Q43-F134 HydrophobicContact CB-CB 4.1Å; Q43-F134 HydrophobicContact CB-CD1 4.49Å; Y89-F134 AromaticContact CE2-CZ 3.96Å; Y89-F134 HydrophobicContact CE2-CZ 3.96Å; Y89-F134 AromaticContact CZ-CZ 3.87Å; Y89-F134 WeakPolarHBondContact OH-CZ 3.46Å; F134-P136 HydrophobicContact CD1-CG 4.16Å; F134-P136 HydrophobicContact CE1-CG 3.99Å; F134-P136 VanDerWaalsContact O-N 3.12Å; F134-L137 WeakPolarHBondContact O-CA 3.37Å; F134-L137 WeakPolarHBondContact O-CB 3.2Å; F134-L137 PolarHBondContact O-N 3.24Å; F134-A138 PolarHBondContact O-N 2.89Å
135L97.6Very high96.1Very high47 Ų4759.5 Ų59.525%0.24630%0.303CS..Hα-helixtrans-50.7-45.4-162.1-176.864.6000114.8K84 Y89 L137 A138 C139K84-L135 HydrophobicContact CB-CD2 3.81Å; Y89-L135 HydrophobicContact CD1-CD2 3.87Å; Y89-L135 HydrophobicContact CE1-CD2 4.01Å; L135-L137 VanDerWaalsContact C-N 3.31Å; L135-L137 PolarHBondContact O-N 3.06Å; L135-A138 WeakPolarHBondContact O-CB 3.24Å; L135-A138 PolarHBondContact O-N 2.77Å; L135-C139 PolarHBondContact O-N 2.91Å; L135-C139 PolarHBondContact O-SG 3Å
136P97.9Very high96Very high9 Ų957.4 Ų57.46%0.05829%0.289CS..Hα-helixtrans-59.7-38.8176.3-2435.3000114.1V80 S82 T93 F134 C139 L140V80-P136 HydrophobicContact CG2-CB 3.97Å; S82-P136 VanDerWaalsContact OG-CA 3.31Å; S82-P136 WeakPolarHBondContact OG-CA 3.5Å; T93-P136 HydrophobicContact CG2-CB 3.97Å; T93-P136 HydrophobicContact CG2-CG 4.48Å; F134-P136 HydrophobicContact CD1-CG 4.16Å; F134-P136 HydrophobicContact CE1-CG 3.99Å; F134-P136 VanDerWaalsContact O-N 3.12Å; P136-C139 PolarHBondContact O-N 2.99Å; P136-L140 PolarHBondContact O-N 3.34Å
137L98.1Very high95.8Very high4 Ų451.8 Ų51.82%0.02126%0.263CS..Hα-helixtrans-71.9-37.7177.8-179.457.5000111.5L30 L44 F127 L133 F134 L135 L140 R141L30-L137 HydrophobicContact CD2-CD2 3.75Å; L44-L137 HydrophobicContact CD1-CD1 4.11Å; L44-L137 HydrophobicContact CD2-CD1 4.12Å; L44-L137 HydrophobicContact CD2-CD2 4.23Å; L44-L137 HydrophobicContact CG-CD1 4.03Å; L44-L137 HydrophobicContact CG-CD2 4.23Å; F127-L137 HydrophobicContact CE2-CD1 4.21Å; F127-L137 HydrophobicContact CE2-CD2 4.1Å; L133-L137 HydrophobicContact CB-CB 4.43Å; L133-L137 HydrophobicContact CB-CD2 4.43Å; L133-L137 HydrophobicContact CB-CG 4.32Å; L133-L137 HydrophobicContact CD1-CG 4.18Å; L133-L137 HydrophobicContact CD2-CD2 4.05Å; F134-L137 WeakPolarHBondContact O-CA 3.37Å; F134-L137 WeakPolarHBondContact O-CB 3.2Å; F134-L137 PolarHBondContact O-N 3.24Å; L135-L137 VanDerWaalsContact C-N 3.31Å; L135-L137 PolarHBondContact O-N 3.06Å; L137-L140 HydrophobicContact CD1-CD2 4.22Å; L137-L140 PolarHBondContact O-N 3.33Å; L137-R141 WeakPolarHBondContact O-CG 3.32Å; L137-R141 PolarHBondContact O-N 2.73Å
138A97.8Very high95.5Very high6 Ų654 Ų545%0.0527%0.273CS..Hα-helixtrans-60.4-47171.600000111.3E130 L133 F134 L135 L140 R141 Q142E130-A138 HydrophobicContact CB-CB 4.47Å; E130-A138 WeakPolarHBondContact O-CB 3.3Å; L133-A138 HydrophobicContact CB-CB 4.09Å; F134-A138 PolarHBondContact O-N 2.89Å; L135-A138 WeakPolarHBondContact O-CB 3.24Å; L135-A138 PolarHBondContact O-N 2.77Å; A138-L140 VanDerWaalsContact C-N 3.32Å; A138-L140 PolarHBondContact O-N 3.26Å; A138-R141 WeakPolarHBondContact O-CB 3.36Å; A138-R141 PolarHBondContact O-N 2.97Å; A138-Q142 WeakPolarHBondContact O-CG 3.49Å; A138-Q142 PolarHBondContact O-N 3.12Å
139C97.8Very high94.8Very high23 Ų2358.1 Ų58.116%0.15529%0.294CS..Hα-helixtrans-60.7-39.7176.4-69.50000112.3V80 L135 P136 Q142 Q143V80-C139 HydrophobicContact CB-CB 3.98Å; V80-C139 HydrophobicContact CG1-CB 4.11Å; V80-C139 HydrophobicContact CG2-CB 4.45Å; L135-C139 PolarHBondContact O-N 2.91Å; L135-C139 PolarHBondContact O-SG 3Å; P136-C139 PolarHBondContact O-N 2.99Å; C139-Q142 PolarHBondContact O-N 3.06Å; C139-Q143 WeakPolarHBondContact O-CG 3.17Å; C139-Q143 PolarHBondContact O-N 3.33Å
140L97.6Very high92.8Very high0 Ų058.1 Ų58.10%030%0.304CS..Hα-helixtrans-62.1-43.5176-179.767.1000111.7L18 V80 I95 W124 P136 L137 A138 Q142 Q143 F145L18-L140 HydrophobicContact CD1-CD2 4.28Å; L18-L140 HydrophobicContact CD2-CD2 4.33Å; V80-L140 HydrophobicContact CG1-CB 4.11Å; V80-L140 HydrophobicContact CG1-CD1 4.42Å; I95-L140 HydrophobicContact CG1-CD1 4.23Å; I95-L140 HydrophobicContact CG1-CD2 4.18Å; I95-L140 HydrophobicContact CG2-CD2 3.88Å; W124-L140 HydrophobicContact CH2-CD2 4.36Å; P136-L140 PolarHBondContact O-N 3.34Å; L137-L140 HydrophobicContact CD1-CD2 4.22Å; L137-L140 PolarHBondContact O-N 3.33Å; A138-L140 VanDerWaalsContact C-N 3.32Å; A138-L140 PolarHBondContact O-N 3.26Å; L140-Q142 VanDerWaalsContact C-N 3.35Å; L140-Q142 PolarHBondContact O-N 3.17Å; L140-Q143 WeakPolarHBondContact O-CB 3.12Å; L140-Q143 PolarHBondContact O-N 2.85Å; L140-F145 HydrophobicContact CD1-CB 3.68Å; L140-F145 HydrophobicContact CD1-CD1 4Å; L140-F145 HydrophobicContact CD1-CD2 4.17Å; L140-F145 HydrophobicContact CD1-CG 3.67Å; L140-F145 HydrophobicContact CD2-CD1 4.11Å; L140-F145 HydrophobicContact CG-CB 3.97Å; L140-F145 HydrophobicContact CG-CD1 4.09Å; L140-F145 HydrophobicContact CG-CG 4.14Å
141R95.3Very high90.4Very high70 Ų7064.5 Ų64.526%0.26435%0.348SS..Hα-helixtrans-60.9-42.8176.1-79.3-77-58.2147.410.1112W124 E130 L133 L137 A138 Q143 G144W124-R141 HydrophobicContact CH2-CG 4.46Å; E130-R141 HydrophobicContact CG-CB 4.35Å; L133-R141 HydrophobicContact CD1-CG 3.8Å; L137-R141 WeakPolarHBondContact O-CG 3.32Å; L137-R141 PolarHBondContact O-N 2.73Å; A138-R141 WeakPolarHBondContact O-CB 3.36Å; A138-R141 PolarHBondContact O-N 2.97Å; R141-Q143 VanDerWaalsContact C-N 3.25Å; R141-Q143 PolarHBondContact O-N 3.34Å; R141-G144 PolarHBondContact O-N 2.87Å
142Q95.2Very high90.2Very high122 Ų12261.4 Ų61.457%0.5733%0.331SS*.Hα-helixtrans-65.1-26.3178.4-72170.4-3.700113.6E130 A138 C139 L140 G144E130-Q142 WeakPolarHBondContact OE2-CG 3.35Å; E130-Q142 PolarHBondContact OE2-NE2 3.17Å; A138-Q142 WeakPolarHBondContact O-CG 3.49Å; A138-Q142 PolarHBondContact O-N 3.12Å; C139-Q142 PolarHBondContact O-N 3.06Å; L140-Q142 VanDerWaalsContact C-N 3.35Å; L140-Q142 PolarHBondContact O-N 3.17Å; Q142-G144 PolarHBondContact O-N 3.31Å
143Q94.1Very high89.8Confident107 Ų10759.8 Ų59.850%0.533%0.326SS..THydrogen-bonded Turntrans-70.6-5.5171.6-69.5176.8-13.400113S78 V79 C139 L140 R141 F145S78-Q143 PolarHBondContact OG-OE1 2.8Å; S78-Q143 VanDerWaalsContact OG-OE1 3.06Å; V79-Q143 PolarHBondContact O-NE2 3Å; C139-Q143 WeakPolarHBondContact O-CG 3.17Å; C139-Q143 PolarHBondContact O-N 3.33Å; L140-Q143 WeakPolarHBondContact O-CB 3.12Å; L140-Q143 PolarHBondContact O-N 2.85Å; R141-Q143 VanDerWaalsContact C-N 3.25Å; R141-Q143 PolarHBondContact O-N 3.34Å; Q143-F145 VanDerWaalsContact C-N 3.28Å; Q143-F145 PolarHBondContact O-N 3Å
144G93Very high89.3Confident48 Ų4862.8 Ų62.850%0.49534%0.343SS..THydrogen-bonded Turntrans7320-17700000113.4R141 Q142R141-G144 PolarHBondContact O-N 2.87Å; Q142-G144 PolarHBondContact O-N 3.31Å
145F93.9Very high88.8Confident39 Ų3964.6 Ų64.617%0.17136%0.355CS..  trans-59142.8-179.3-178.4-96.2000111.9L18 A77 W124 L140 Q143 P147L18-F145 HydrophobicContact CD1-CD1 4.32Å; L18-F145 HydrophobicContact CD1-CE1 3.46Å; L18-F145 VanDerWaalsContact CD1-CE1 3.46Å; L18-F145 HydrophobicContact CD1-CZ 4.02Å; A77-F145 HydrophobicContact CB-CE2 4.19Å; A77-F145 HydrophobicContact CB-CZ 3.79Å; A77-F145 WeakPolarHBondContact O-CE2 3.26Å; W124-F145 HydrophobicContact CH2-CD1 4.22Å; W124-F145 HydrophobicContact CZ2-CD1 4.21Å; W124-F145 WeakPolarHBondContact CZ2-O 3.39Å; L140-F145 HydrophobicContact CD1-CB 3.68Å; L140-F145 HydrophobicContact CD1-CD1 4Å; L140-F145 HydrophobicContact CD1-CD2 4.17Å; L140-F145 HydrophobicContact CD1-CG 3.67Å; L140-F145 HydrophobicContact CD2-CD1 4.11Å; L140-F145 HydrophobicContact CG-CB 3.97Å; L140-F145 HydrophobicContact CG-CD1 4.09Å; L140-F145 HydrophobicContact CG-CG 4.14Å; Q143-F145 VanDerWaalsContact C-N 3.28Å; Q143-F145 PolarHBondContact O-N 3Å; F145-P147 HydrophobicContact CE1-CB 3.76Å; F145-P147 HydrophobicContact CE1-CG 4.27Å; F145-P147 HydrophobicContact CZ-CB 4.49Å
146Q92.8Very high88.3Confident85 Ų8565.8 Ų65.840%0.39736%0.361SS..  trans-132.1102.9179.8-63.1-62.2-19.900110.5W124 F148 N149W124-Q146 VanDerWaalsContact NE1-OE1 3.12Å; Q146-F148 PolarHBondContact O-N 2.7Å; Q146-N149 HydrophobicContact CB-CB 3.89Å
147P90.4Very high87.7Confident8 Ų869.5 Ų69.55%0.05238%0.382CS..THydrogen-bonded Turntrans-68.6-17.2-173.420.2-26.7000114.8L18 Q97 W124 F145L18-P147 HydrophobicContact CD1-CB 4.35Å; Q97-P147 PolarHBondContact NE2-O 3.42Å; W124-P147 HydrophobicContact CB-CG 4.47Å; W124-P147 HydrophobicContact CD2-CG 3.41Å; W124-P147 VanDerWaalsContact CD2-CG 3.41Å; W124-P147 HydrophobicContact CE3-CG 3.59Å; W124-P147 HydrophobicContact CG-CG 3.81Å; W124-P147 HydrophobicContact CH2-CG 4.19Å; W124-P147 VanDerWaalsContact CZ2-CD 3.48Å; W124-P147 HydrophobicContact CZ2-CG 4.06Å; W124-P147 HydrophobicContact CZ3-CG 3.97Å; F145-P147 HydrophobicContact CE1-CB 3.76Å; F145-P147 HydrophobicContact CE1-CG 4.27Å; F145-P147 HydrophobicContact CZ-CB 4.49Å
148F90.4Very high86.9Confident68 Ų6874.2 Ų74.230%0.29841%0.407SS..THydrogen-bonded Turntrans-113.7-5.1-173.9-59-68.1000113.7T20 S26 C27 V28 W124 Q146 T150T20-F148 HydrophobicContact CG2-CE1 3.58Å; T20-F148 HydrophobicContact CG2-CZ 3.71Å; S26-F148 VanDerWaalsContact C-CZ 3.44Å; S26-F148 VanDerWaalsContact O-CE2 3.26Å; S26-F148 WeakPolarHBondContact O-CE2 3.46Å; C27-F148 WeakPolarHBondContact O-CZ 3.26Å; V28-F148 HydrophobicContact CG2-CE2 4.08Å; V28-F148 HydrophobicContact CG2-CZ 3.9Å; W124-F148 HydrophobicContact CB-CD2 4.09Å; W124-F148 HydrophobicContact CB-CE2 3.78Å; W124-F148 HydrophobicContact CG-CE2 4.44Å; Q146-F148 PolarHBondContact O-N 2.7Å; F148-T150 PolarHBondContact O-N 3.39Å
149N81.2Confident86.1Confident113 Ų11379.5 Ų79.560%0.60444%0.435SS*.  trans-85.4100.3174.6-72.3-2.8000108.3Q146 T151Q146-N149 HydrophobicContact CB-CB 3.89Å; N149-T151 PolarHBondContact O-N 3.12Å
150T54.4Low85.1Confident144 Ų14484.2 Ų84.288%0.88346%0.458SS*.  trans-70.6111.7164.2-29.40000106.8F148F148-T150 PolarHBondContact O-N 3.39Å
151T42.9Very low84Confident206 Ų20691.8 Ų91.8100%1.26450%0.5SS*.  trans-88.40164-11.80000108.4N149N149-T151 PolarHBondContact O-N 3.12Å

Retrieved 151 of 151 residues in 49.1 ms (Link to these results)

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