A0A068LL67_HUMAN Loading...

Ig heavy chain variable region

AlphaFold DB , UniProt , Accession A0A068LL67, Species HUMAN (Homo sapiens, Human), Gene n/a, Length 123 aa.

Structure Viewer
Loading PAE data...
(Predicted Aligned Error values between residue pairs)
Error loading PAE data: please refresh the page.

 

Download Structure   PDB   PAE   Table  
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
1Q87.5Confident96.5Very high211 Ų21175.8 Ų75.899%0.98642%0.42SS*.  0141.80-174.4175.18.800108.1
2V94.6Very high96.6Very high25 Ų2569.9 Ų69.915%0.15239%0.388CS..  trans-82.7133.2177.8174.80000109.6L4 S25 F27 Y112V2-L4 HydrophobicContact CG1-CD1 4.17Å; V2-S25 WeakPolarHBondContact CA-O 3.36Å; V2-F27 HydrophobicContact CG1-CD1 3.88Å; V2-F27 HydrophobicContact CG1-CE1 4.13Å; V2-Y112 HydrophobicContact CB-CD1 3.69Å; V2-Y112 HydrophobicContact CB-CD2 4.27Å; V2-Y112 HydrophobicContact CB-CE1 3.71Å; V2-Y112 HydrophobicContact CB-CE2 4.27Å; V2-Y112 HydrophobicContact CB-CG 3.98Å; V2-Y112 HydrophobicContact CG1-CD1 3.68Å; V2-Y112 HydrophobicContact CG1-CD2 3.89Å; V2-Y112 HydrophobicContact CG1-CE1 4.2Å; V2-Y112 HydrophobicContact CG1-CE2 4.38Å; V2-Y112 HydrophobicContact CG1-CG 3.5Å; V2-Y112 HydrophobicContact CG2-CD2 4.43Å; V2-Y112 HydrophobicContact CG2-CE1 4.24Å; V2-Y112 HydrophobicContact CG2-CE2 4.12Å
3T96.9Very high96.7Very high49 Ų4974.8 Ų74.830%0.30140%0.403SS..EExtended strand (participates in β ladder)trans-139.4142.8175.466.20000110.6F24 S25T3-F24 CarbonylContact O-C 3.49Å; T3-F24 WeakPolarHBondContact O-CA 3.41Å; T3-F24 WeakPolarHBondContact O-CB 3.23Å; T3-S25 PolarHBondContact N-O 3.21Å; T3-S25 PolarHBondContact O-N 3.31Å; T3-S25 PolarHBondContact OG1-OG 3.02Å
4L98.3Very high96.8Very high10 Ų1072.7 Ų72.75%0.05240%0.395CS..EExtended strand (participates in β ladder)trans-127.1138.6168.2-60.396.4000108.8V2 F24 F27 C97 R99 G114V2-L4 HydrophobicContact CG1-CD1 4.17Å; L4-F24 HydrophobicContact CD2-CB 4.47Å; L4-F24 HydrophobicContact CG-CB 4.13Å; L4-F27 HydrophobicContact CD1-CE1 4.48Å; L4-F27 HydrophobicContact CD2-CE1 4.44Å; L4-F27 HydrophobicContact CD2-CZ 4.3Å; L4-F27 HydrophobicContact CG-CE1 4.29Å; L4-C97 HydrophobicContact CD2-CB 4.42Å; L4-R99 HydrophobicContact CD1-CB 4.47Å; L4-R99 HydrophobicContact CD2-CB 4.48Å; L4-G114 WeakPolarHBondContact O-CA 3.3Å
5R98.2Very high96.8Very high184 Ų18475.2 Ų75.269%0.69441%0.413SS*.EExtended strand (participates in β ladder)trans-137.6115.6-178.4-67.6-177.2-178.9-105.91.1110.4C22 T23R5-C22 WeakPolarHBondContact O-CA 3.37Å; R5-T23 PolarHBondContact N-O 2.78Å; R5-T23 PolarHBondContact O-N 3.23Å
6E98.6Very high96.8Very high26 Ų2676.5 Ų76.512%0.12142%0.416CS..EExtended strand (participates in β ladder)trans-80.6144.7174.3-56.284.7167.800111.1T21 W38 Y96 C97 G114 Q115 G116 T117E6-T21 CarbonylContact C-O 3.56Å; E6-T21 WeakPolarHBondContact CA-O 3.48Å; E6-W38 HydrophobicContact CB-CH2 4.13Å; E6-W38 HydrophobicContact CB-CZ3 4.39Å; E6-W38 HydrophobicContact CG-CH2 3.8Å; E6-W38 HydrophobicContact CG-CZ3 3.8Å; E6-Y96 WeakPolarHBondContact OE1-CA 3.37Å; E6-C97 HydrophobicContact CG-CB 4.37Å; E6-C97 PolarHBondContact OE1-N 3.06Å; E6-C97 PolarHBondContact OE1-SG 2.87Å; E6-G114 WeakPolarHBondContact OE1-CA 3.35Å; E6-Q115 PolarHBondContact OE2-N 3.04Å; E6-G116 PolarHBondContact OE1-N 3.36Å; E6-G116 PolarHBondContact OE2-N 3.27Å; E6-T117 HydrophobicContact CB-CG2 3.74Å
7S98.3Very high96.9Very high55 Ų5576.4 Ų76.439%0.38542%0.418SS..EExtended strand (participates in β ladder)trans-150.3152176.757.50000109.8L20 T21S7-L20 WeakPolarHBondContact O-CA 3.35Å; S7-T21 PolarHBondContact N-O 3.09Å; S7-T21 PolarHBondContact O-N 3.13Å; S7-T21 PolarHBondContact OG-O 3.34Å; S7-T21 VanDerWaalsContact OG-O 3.06Å
8G97.5Very high97Very high44 Ų4472.2 Ų72.245%0.45440%0.395SS..SBendtrans157.4-173.4-178.400000111.5
9P97.3Very high97.1Very high53 Ų5371.7 Ų71.734%0.34440%0.395SS..  trans-70.3137.4178.429.9-34.2000111L11 V12 L18 T19P9-L11 VanDerWaalsContact C-N 3.35Å; P9-V12 HydrophobicContact CB-CG2 4.04Å; P9-V12 HydrophobicContact CG-CG2 3.6Å; P9-L18 HydrophobicContact CG-CD1 3.62Å; P9-T19 VanDerWaalsContact CD-O 3.3Å; P9-T19 WeakPolarHBondContact CD-O 3.34Å
10A96.9Very high97.2Very high68 Ų6868.2 Ų68.256%0.56238%0.375SS*.SBendtrans-78.1-21.617400000113T120A10-T120 PolarHBondContact O-N 2.76Å
11L97.9Very high97.2Very high109 Ų10966.3 Ų66.357%0.57137%0.366SS*.BIsolated β-bridgetrans-135.4129.5-178-174.475.2000109.3P9 T120 P122P9-L11 VanDerWaalsContact C-N 3.35Å; L11-T120 WeakPolarHBondContact CA-O 3.35Å; L11-T120 HydrophobicContact CD1-CG2 4.14Å; L11-P122 HydrophobicContact CD1-CG 4.19Å
12V97.8Very high97.8Very high5 Ų556.3 Ų56.33%0.0332%0.319CS..  trans-131.8135.2175.9-179.40000108.4P9 Q16 L18 M87 V119 T120 V121 P122P9-V12 HydrophobicContact CB-CG2 4.04Å; P9-V12 HydrophobicContact CG-CG2 3.6Å; V12-Q16 HydrophobicContact CG1-CB 3.72Å; V12-L18 HydrophobicContact CG2-CB 4.38Å; V12-L18 HydrophobicContact CG2-CD1 3.81Å; V12-M87 HydrophobicContact CG1-CB 4.22Å; V12-M87 HydrophobicContact CG1-CG 3.92Å; V12-V119 HydrophobicContact CG2-CG1 4.12Å; V12-T120 PolarHBondContact N-O 2.58Å; V12-V121 WeakPolarHBondContact O-CA 3.31Å; V12-P122 WeakPolarHBondContact O-CD 3.38Å
13K97.6Very high98Very high134 Ų13457.6 Ų57.658%0.58333%0.327SS*.  trans-76.3155.4179.4-62.2-178178.5-178.30110.8Q16K13-Q16 HydrophobicContact CB-CG 4.03Å; K13-Q16 VanDerWaalsContact O-CB 3.31Å; K13-Q16 WeakPolarHBondContact O-CB 3.19Å; K13-Q16 PolarHBondContact O-N 3.13Å
14P97.6Very high98Very high45 Ų4555.5 Ų55.529%0.29231%0.314SS..THydrogen-bonded Turntrans-49.7148170.4-28.436.1000112Q16 M87 V121 P122P14-Q16 PolarHBondContact O-N 3.22Å; P14-M87 CarbonylContact C-O 3.5Å; P14-M87 VanDerWaalsContact CA-O 3.31Å; P14-M87 WeakPolarHBondContact CA-O 3.3Å; P14-V121 HydrophobicContact CG-CG1 4.08Å; P14-P122 WeakPolarHBondContact CD-O 3.49Å; P14-P122 WeakPolarHBondContact CG-O 3.38Å
15T96.6Very high97.9Very high110 Ų11057.5 Ų57.568%0.67533%0.329SS*.THydrogen-bonded Turntrans65.5-8.3-177.7730000116.1M87T15-M87 PolarHBondContact N-O 3.07Å
16Q97.9Very high97.8Very high96 Ų9651.4 Ų51.445%0.44932%0.323SS..SBendtrans-76.9170.7174.8-65-170.3-30.200111.8V12 K13 P14 N86 M87V12-Q16 HydrophobicContact CG1-CB 3.72Å; K13-Q16 HydrophobicContact CB-CG 4.03Å; K13-Q16 VanDerWaalsContact O-CB 3.31Å; K13-Q16 WeakPolarHBondContact O-CB 3.19Å; K13-Q16 PolarHBondContact O-N 3.13Å; P14-Q16 PolarHBondContact O-N 3.22Å; Q16-N86 PolarHBondContact O-N 3.37Å; Q16-M87 WeakPolarHBondContact O-CB 3.42Å; Q16-M87 WeakPolarHBondContact O-CG 3.45Å; Q16-M87 PolarHBondContact O-N 2.83Å
17T98.3Very high97.6Very high74 Ų7451.4 Ų51.445%0.45432%0.323SS..PPolyproline II helixtrans-98129.1174.7-61.30000110T83 M84 T85T17-T83 HydrophobicContact CG2-CG2 3.34Å; T17-M84 CarbonylContact C-O 3.59Å; T17-M84 WeakPolarHBondContact CA-O 3Å; T17-T85 HydrophobicContact CG2-CG2 4.19Å
18L98.4Very high97.4Very high1 Ų150.9 Ų50.91%0.00532%0.319CS..EExtended strand (participates in β ladder)trans-88.6135.7167.6170.665000109.6P9 V12 L20 T83 M84 M87 Y95 V119P9-L18 HydrophobicContact CG-CD1 3.62Å; V12-L18 HydrophobicContact CG2-CB 4.38Å; V12-L18 HydrophobicContact CG2-CD1 3.81Å; L18-L20 HydrophobicContact CD1-CD2 3.72Å; L18-L20 HydrophobicContact CD1-CG 3.88Å; L18-L20 HydrophobicContact CD2-CD1 4.05Å; L18-L20 HydrophobicContact CD2-CG 4.05Å; L18-L20 HydrophobicContact CG-CD2 4.36Å; L18-L20 HydrophobicContact CG-CG 3.96Å; L18-T83 CarbonylContact O-C 3.57Å; L18-T83 VanDerWaalsContact O-CA 3.3Å; L18-T83 WeakPolarHBondContact O-CA 2.97Å; L18-M84 HydrophobicContact CB-CB 4.36Å; L18-M84 PolarHBondContact N-O 2.03Å; L18-M84 PolarHBondContact O-N 2.9Å; L18-M87 HydrophobicContact CB-CE 3.94Å; L18-M87 HydrophobicContact CB-CG 3.87Å; L18-M87 HydrophobicContact CB-SD 3.54Å; L18-M87 VanDerWaalsContact CB-SD 3.54Å; L18-M87 HydrophobicContact CD2-CE 3.69Å; L18-M87 HydrophobicContact CD2-SD 4.08Å; L18-M87 HydrophobicContact CG-CE 4.42Å; L18-M87 HydrophobicContact CG-SD 4.47Å; L18-Y95 HydrophobicContact CD2-CE1 4.19Å; L18-Y95 HydrophobicContact CD2-CE2 4.29Å; L18-V119 HydrophobicContact CD1-CG1 3.98Å; L18-V119 HydrophobicContact CD1-CG2 4.09Å; L18-V119 HydrophobicContact CD2-CG1 4.15Å; L18-V119 HydrophobicContact CD2-CG2 4.22Å
19T98.6Very high97.2Very high64 Ų6448.9 Ų48.939%0.39330%0.298SS..EExtended strand (participates in β ladder)trans-125.9119.6168.2-560000109P9 V81 L82P9-T19 VanDerWaalsContact CD-O 3.3Å; P9-T19 WeakPolarHBondContact CD-O 3.34Å; T19-V81 HydrophobicContact CG2-CG1 3.61Å; T19-L82 CarbonylContact C-O 3.58Å; T19-L82 WeakPolarHBondContact CA-O 3.36Å
20L98.8Very high97Very high0 Ų050 Ų500%031%0.307CS..EExtended strand (participates in β ladder)trans-115.1142.7175.4-63.7-179.5000110.3S7 L18 W38 V81 L82 Y95 T117 V119S7-L20 WeakPolarHBondContact O-CA 3.35Å; L18-L20 HydrophobicContact CD1-CD2 3.72Å; L18-L20 HydrophobicContact CD1-CG 3.88Å; L18-L20 HydrophobicContact CD2-CD1 4.05Å; L18-L20 HydrophobicContact CD2-CG 4.05Å; L18-L20 HydrophobicContact CG-CD2 4.36Å; L18-L20 HydrophobicContact CG-CG 3.96Å; L20-W38 HydrophobicContact CB-CH2 3.53Å; L20-W38 HydrophobicContact CB-CZ2 3.85Å; L20-W38 HydrophobicContact CB-CZ3 4.07Å; L20-W38 HydrophobicContact CD1-CE3 4.38Å; L20-W38 HydrophobicContact CD1-CH2 4.12Å; L20-W38 HydrophobicContact CD1-CZ3 3.79Å; L20-W38 HydrophobicContact CG-CH2 4.45Å; L20-V81 CarbonylContact O-C 3.5Å; L20-V81 VanDerWaalsContact O-CA 3.26Å; L20-V81 WeakPolarHBondContact O-CA 3.36Å; L20-V81 WeakPolarHBondContact O-CG1 3.36Å; L20-L82 HydrophobicContact CB-CB 4.49Å; L20-L82 PolarHBondContact N-O 2.91Å; L20-L82 PolarHBondContact O-N 3.4Å; L20-Y95 VanDerWaalsContact CD1-CB 3.4Å; L20-Y95 HydrophobicContact CD1-CD1 3.68Å; L20-Y95 HydrophobicContact CD1-CD2 4.16Å; L20-Y95 HydrophobicContact CD1-CE1 4.44Å; L20-Y95 HydrophobicContact CD1-CG 3.49Å; L20-Y95 VanDerWaalsContact CD1-CG 3.49Å; L20-T117 HydrophobicContact CD1-CG2 4.13Å; L20-T117 HydrophobicContact CD2-CG2 3.91Å; L20-V119 HydrophobicContact CD1-CG2 4.33Å; L20-V119 HydrophobicContact CD2-CG2 4.01Å
21T98.8Very high96.8Very high30 Ų3050.1 Ų50.118%0.18430%0.301CS..EExtended strand (participates in β ladder)trans-121.1126.1177.4-59.10000109.7E6 S7 Q79 V81E6-T21 CarbonylContact C-O 3.56Å; E6-T21 WeakPolarHBondContact CA-O 3.48Å; S7-T21 PolarHBondContact N-O 3.09Å; S7-T21 PolarHBondContact O-N 3.13Å; S7-T21 PolarHBondContact OG-O 3.34Å; S7-T21 VanDerWaalsContact OG-O 3.06Å; T21-Q79 HydrophobicContact CG2-CB 4.16Å; T21-Q79 HydrophobicContact CG2-CG 3.9Å; T21-V81 HydrophobicContact CG2-CG2 4.28Å
22C98.5Very high96.5Very high0 Ų049.1 Ų49.10%030%0.303CS..EExtended strand (participates in β ladder)trans-100.1114.1169.1177.60000108.6R5 W38 Q79 V80 C97R5-C22 WeakPolarHBondContact O-CA 3.37Å; C22-W38 HydrophobicContact CB-CH2 4.15Å; C22-W38 HydrophobicContact CB-CZ2 3.6Å; C22-Q79 CarbonylContact O-C 3.46Å; C22-Q79 VanDerWaalsContact O-CA 3.26Å; C22-Q79 WeakPolarHBondContact O-CA 3.18Å; C22-V80 PolarHBondContact N-O 2.78Å; C22-V80 PolarHBondContact O-N 2.98Å; C22-C97 HydrophobicContact CB-CB 3.41Å; C22-C97 VanDerWaalsContact CB-CB 3.41Å; C22-C97 WeakPolarHBondContact CB-SG 3.21Å; C22-C97 WeakPolarHBondContact SG-CB 3.41Å; C22-C97 CovalentContact SG-SG 2.03Å; C22-C97 PolarHBondContact SG-SG 3.45Å
23T98.4Very high96.1Very high52 Ų5249.4 Ų49.432%0.31931%0.307SS..EExtended strand (participates in β ladder)trans-98133.8171.1-550000109.1R5 N78 Q79R5-T23 PolarHBondContact N-O 2.78Å; R5-T23 PolarHBondContact O-N 3.23Å; T23-N78 WeakPolarHBondContact CA-O 3.38Å; T23-Q79 HydrophobicContact CG2-CG 4.33Å; T23-Q79 PolarHBondContact OG1-NE2 2.77Å
24F97.4Very high95.9Very high6 Ų643.8 Ų43.83%0.02628%0.283CS..EExtended strand (participates in β ladder)trans-129.8160.7-176.157-95.8000113.5T3 L4 F27 L29 N78 V80T3-F24 CarbonylContact O-C 3.49Å; T3-F24 WeakPolarHBondContact O-CA 3.41Å; T3-F24 WeakPolarHBondContact O-CB 3.23Å; L4-F24 HydrophobicContact CD2-CB 4.47Å; L4-F24 HydrophobicContact CG-CB 4.13Å; F24-F27 HydrophobicContact CB-CE1 3.54Å; F24-F27 HydrophobicContact CB-CZ 3.61Å; F24-F27 HydrophobicContact CD1-CZ 4.04Å; F24-F27 HydrophobicContact CD2-CD1 4.16Å; F24-F27 HydrophobicContact CD2-CD2 4.12Å; F24-F27 AromaticContact CD2-CE1 3.67Å; F24-F27 HydrophobicContact CD2-CE1 3.67Å; F24-F27 AromaticContact CD2-CE2 3.6Å; F24-F27 HydrophobicContact CD2-CE2 3.6Å; F24-F27 HydrophobicContact CD2-CG 4.39Å; F24-F27 AromaticContact CD2-CZ 3.35Å; F24-F27 HydrophobicContact CD2-CZ 3.35Å; F24-F27 HydrophobicContact CE2-CD2 4.25Å; F24-F27 AromaticContact CE2-CE2 3.81Å; F24-F27 HydrophobicContact CE2-CE2 3.81Å; F24-F27 HydrophobicContact CE2-CZ 4.03Å; F24-F27 AromaticContact CG-CE1 3.76Å; F24-F27 HydrophobicContact CG-CE1 3.76Å; F24-F27 HydrophobicContact CG-CE2 4.02Å; F24-F27 AromaticContact CG-CZ 3.37Å; F24-F27 HydrophobicContact CG-CZ 3.37Å; F24-F27 HydrophobicContact CZ-CE2 4.38Å; F24-L29 HydrophobicContact CE1-CD1 3.6Å; F24-L29 HydrophobicContact CE1-CG 4.24Å; F24-L29 HydrophobicContact CE2-CD1 4.45Å; F24-L29 HydrophobicContact CE2-CG 4.26Å; F24-L29 HydrophobicContact CZ-CB 4.16Å; F24-L29 HydrophobicContact CZ-CD1 3.43Å; F24-L29 VanDerWaalsContact CZ-CD1 3.43Å; F24-L29 HydrophobicContact CZ-CG 3.67Å; F24-N78 WeakPolarHBondContact CD1-O 3.47Å; F24-N78 HydrophobicContact CD2-CB 3.83Å; F24-N78 HydrophobicContact CE1-CB 4.43Å; F24-N78 WeakPolarHBondContact CE1-O 3.32Å; F24-N78 HydrophobicContact CE2-CB 3.55Å; F24-N78 HydrophobicContact CG-CB 4.38Å; F24-N78 VanDerWaalsContact CZ-CA 3.47Å; F24-N78 HydrophobicContact CZ-CB 3.87Å; F24-N78 PolarHBondContact N-O 2.77Å; F24-N78 VanDerWaalsContact O-CB 3.31Å; F24-N78 WeakPolarHBondContact O-CB 3.37Å; F24-V80 HydrophobicContact CE1-CG2 3.96Å
25S97.2Very high95.8Very high52 Ų5241.6 Ų41.636%0.36427%0.269SS..EExtended strand (participates in β ladder)trans-145.8161.1174.883.60000111V2 T3 F27V2-S25 WeakPolarHBondContact CA-O 3.36Å; T3-S25 PolarHBondContact N-O 3.21Å; T3-S25 PolarHBondContact O-N 3.31Å; T3-S25 PolarHBondContact OG1-OG 3.02Å; S25-F27 VanDerWaalsContact C-N 3.34Å
26G95.3Very high95.8Very high56 Ų5636.4 Ų36.458%0.57724%0.237SC*.SBendtrans81.76.5178.500000115.3
27F94.4Very high95.7Very high26 Ų2631.8 Ų31.811%0.11422%0.216CC..SBendtrans-152.2169.7166.968.5-83.4000110.1V2 L4 F24 S25 L29 M34 V36 R99V2-F27 HydrophobicContact CG1-CD1 3.88Å; V2-F27 HydrophobicContact CG1-CE1 4.13Å; L4-F27 HydrophobicContact CD1-CE1 4.48Å; L4-F27 HydrophobicContact CD2-CE1 4.44Å; L4-F27 HydrophobicContact CD2-CZ 4.3Å; L4-F27 HydrophobicContact CG-CE1 4.29Å; F24-F27 HydrophobicContact CB-CE1 3.54Å; F24-F27 HydrophobicContact CB-CZ 3.61Å; F24-F27 HydrophobicContact CD1-CZ 4.04Å; F24-F27 HydrophobicContact CD2-CD1 4.16Å; F24-F27 HydrophobicContact CD2-CD2 4.12Å; F24-F27 AromaticContact CD2-CE1 3.67Å; F24-F27 HydrophobicContact CD2-CE1 3.67Å; F24-F27 AromaticContact CD2-CE2 3.6Å; F24-F27 HydrophobicContact CD2-CE2 3.6Å; F24-F27 HydrophobicContact CD2-CG 4.39Å; F24-F27 AromaticContact CD2-CZ 3.35Å; F24-F27 HydrophobicContact CD2-CZ 3.35Å; F24-F27 HydrophobicContact CE2-CD2 4.25Å; F24-F27 AromaticContact CE2-CE2 3.81Å; F24-F27 HydrophobicContact CE2-CE2 3.81Å; F24-F27 HydrophobicContact CE2-CZ 4.03Å; F24-F27 AromaticContact CG-CE1 3.76Å; F24-F27 HydrophobicContact CG-CE1 3.76Å; F24-F27 HydrophobicContact CG-CE2 4.02Å; F24-F27 AromaticContact CG-CZ 3.37Å; F24-F27 HydrophobicContact CG-CZ 3.37Å; F24-F27 HydrophobicContact CZ-CE2 4.38Å; S25-F27 VanDerWaalsContact C-N 3.34Å; F27-L29 HydrophobicContact CE2-CD2 4.47Å; F27-L29 HydrophobicContact CE2-CG 4.23Å; F27-M34 HydrophobicContact CB-CE 4.39Å; F27-M34 HydrophobicContact CB-SD 4.42Å; F27-M34 HydrophobicContact CD2-CG 3.74Å; F27-M34 HydrophobicContact CD2-SD 3.84Å; F27-M34 HydrophobicContact CE2-CG 4.22Å; F27-M34 HydrophobicContact CG-SD 4.4Å; F27-V36 HydrophobicContact CE2-CG2 3.82Å; F27-V36 HydrophobicContact CZ-CG2 3.79Å; F27-R99 HydrophobicContact CD1-CG 4.43Å; F27-R99 HydrophobicContact CD2-CG 4.21Å; F27-R99 HydrophobicContact CE1-CB 4.34Å; F27-R99 HydrophobicContact CE1-CG 4.21Å; F27-R99 HydrophobicContact CE2-CG 4Å; F27-R99 HydrophobicContact CG-CG 4.42Å; F27-R99 HydrophobicContact CZ-CB 4.23Å; F27-R99 HydrophobicContact CZ-CG 3.99Å
28S94.4Very high95.7Very high43 Ų4328.3 Ų28.330%0.30119%0.194SC..  trans-125.4131177.1177.10000110.6S30 T31 M34S28-S30 PolarHBondContact O-N 2.84Å; S28-S30 PolarHBondContact OG-N 3.11Å; S28-S30 VanDerWaalsContact OG-N 3.12Å; S28-T31 WeakPolarHBondContact O-CB 3.38Å; S28-T31 PolarHBondContact O-N 2.8Å; S28-T31 VanDerWaalsContact O-N 3.17Å; S28-T31 PolarHBondContact O-OG1 3.15Å; S28-M34 WeakPolarHBondContact O-CG 3.21Å
29L93.8Very high95.7Very high2 Ų228.4 Ų28.41%0.0120%0.195CC..THydrogen-bonded Turntrans-74.64.6170.9-84.8178.9000113.4F24 F27 M34 V36 W55 K73 T75 V80F24-L29 HydrophobicContact CE1-CD1 3.6Å; F24-L29 HydrophobicContact CE1-CG 4.24Å; F24-L29 HydrophobicContact CE2-CD1 4.45Å; F24-L29 HydrophobicContact CE2-CG 4.26Å; F24-L29 HydrophobicContact CZ-CB 4.16Å; F24-L29 HydrophobicContact CZ-CD1 3.43Å; F24-L29 VanDerWaalsContact CZ-CD1 3.43Å; F24-L29 HydrophobicContact CZ-CG 3.67Å; F27-L29 HydrophobicContact CE2-CD2 4.47Å; F27-L29 HydrophobicContact CE2-CG 4.23Å; L29-M34 HydrophobicContact CD2-CB 4.47Å; L29-M34 HydrophobicContact CD2-CG 4.11Å; L29-M34 VanDerWaalsContact CD2-O 3.25Å; L29-M34 WeakPolarHBondContact CD2-O 3.4Å; L29-V36 HydrophobicContact CD1-CB 4.43Å; L29-V36 HydrophobicContact CD1-CG2 4.03Å; L29-V36 HydrophobicContact CD2-CB 4.5Å; L29-V36 HydrophobicContact CD2-CG2 3.97Å; L29-V36 HydrophobicContact CG-CG2 4.23Å; L29-W55 VanDerWaalsContact O-CA 3.24Å; L29-W55 WeakPolarHBondContact O-CA 3.11Å; L29-W55 WeakPolarHBondContact O-CB 3.43Å; L29-K73 HydrophobicContact CB-CD 4.49Å; L29-K73 HydrophobicContact CD1-CB 4.24Å; L29-K73 HydrophobicContact CD1-CD 4.32Å; L29-T75 HydrophobicContact CB-CG2 4.19Å; L29-V80 HydrophobicContact CD1-CG2 3.34Å
30S92.6Very high95.6Very high77 Ų7726 Ų2654%0.53818%0.178SC..THydrogen-bonded Turntrans-93.9-5.4166.9-54.20000112.4S28S28-S30 PolarHBondContact O-N 2.84Å; S28-S30 PolarHBondContact OG-N 3.11Å; S28-S30 VanDerWaalsContact OG-N 3.12Å
31T92.9Very high95.6Very high71 Ų7129.5 Ų29.544%0.43620%0.195SC..SBendtrans-76130.1174.1-59.60000109.6S28 G33 M34 W55S28-T31 WeakPolarHBondContact O-CB 3.38Å; S28-T31 PolarHBondContact O-N 2.8Å; S28-T31 VanDerWaalsContact O-N 3.17Å; S28-T31 PolarHBondContact O-OG1 3.15Å; T31-G33 PolarHBondContact O-N 3.3Å; T31-M34 HydrophobicContact CG2-CE 4.24Å; T31-M34 WeakPolarHBondContact O-CB 3.45Å; T31-M34 PolarHBondContact O-N 2.91Å; T31-W55 WeakPolarHBondContact O-CB 3.2Å
32S91.6Very high95.5Very high87 Ų8728.6 Ų28.661%0.60819%0.189SC*.THydrogen-bonded Turntrans-55.6136.8177.8-173.60000112M34 W55S32-M34 VanDerWaalsContact C-N 3.28Å; S32-M34 PolarHBondContact O-N 2.96Å; S32-W55 WeakPolarHBondContact OG-CZ2 3.05Å
33G89.8Confident95.5Very high12 Ų1233.2 Ų33.212%0.12422%0.219CC..THydrogen-bonded Turntrans69.815.7-174.300000114.5T31 W55 K101 D102T31-G33 PolarHBondContact O-N 3.3Å; G33-W55 VanDerWaalsContact N-NE1 3.17Å; G33-K101 CarbonylContact O-C 3.55Å; G33-K101 VanDerWaalsContact O-CA 3.25Å; G33-K101 WeakPolarHBondContact O-CA 3.26Å; G33-D102 PolarHBondContact O-N 2.74Å
34M93.1Very high95.4Very high15 Ų1535.1 Ų35.17%0.07425%0.25CC..EExtended strand (participates in β ladder)trans-97.9121.9177.8-165.173.258.600111.4F27 S28 L29 T31 S32 W55 R99 K101F27-M34 HydrophobicContact CB-CE 4.39Å; F27-M34 HydrophobicContact CB-SD 4.42Å; F27-M34 HydrophobicContact CD2-CG 3.74Å; F27-M34 HydrophobicContact CD2-SD 3.84Å; F27-M34 HydrophobicContact CE2-CG 4.22Å; F27-M34 HydrophobicContact CG-SD 4.4Å; S28-M34 WeakPolarHBondContact O-CG 3.21Å; L29-M34 HydrophobicContact CD2-CB 4.47Å; L29-M34 HydrophobicContact CD2-CG 4.11Å; L29-M34 VanDerWaalsContact CD2-O 3.25Å; L29-M34 WeakPolarHBondContact CD2-O 3.4Å; T31-M34 HydrophobicContact CG2-CE 4.24Å; T31-M34 WeakPolarHBondContact O-CB 3.45Å; T31-M34 PolarHBondContact O-N 2.91Å; S32-M34 VanDerWaalsContact C-N 3.28Å; S32-M34 PolarHBondContact O-N 2.96Å; M34-W55 WeakPolarHBondContact O-CB 3.22Å; M34-W55 PolarHBondContact O-N 3.4Å; M34-W55 VanDerWaalsContact O-N 3.08Å; M34-R99 HydrophobicContact SD-CG 3.8Å; M34-K101 HydrophobicContact CE-CG 4.5Å; M34-K101 HydrophobicContact SD-CG 4.16Å
35C94.7Very high95.4Very high0 Ų040.8 Ų40.80%027%0.274CS..EExtended strand (participates in β ladder)trans-124.9161.3179.1-12.50000111.7L52 I53 D54 T100C35-L52 HydrophobicContact CB-CD1 3.72Å; C35-L52 HydrophobicContact CB-CD2 3.84Å; C35-L52 HydrophobicContact CB-CG 3.74Å; C35-I53 WeakPolarHBondContact CA-O 3.43Å; C35-I53 WeakPolarHBondContact CB-O 3.3Å; C35-D54 PolarHBondContact SG-OD1 3.32Å; C35-T100 PolarHBondContact N-O 2.85Å; C35-T100 PolarHBondContact O-N 3.08Å; C35-T100 VanDerWaalsContact O-O 3.07Å
36V96.8Very high95.3Very high0 Ų042.2 Ų42.20%029%0.289CS..EExtended strand (participates in β ladder)trans-127.9131.4165.5168.50000108.7F27 L29 L52 I53 V80 C97 A98F27-V36 HydrophobicContact CE2-CG2 3.82Å; F27-V36 HydrophobicContact CZ-CG2 3.79Å; L29-V36 HydrophobicContact CD1-CB 4.43Å; L29-V36 HydrophobicContact CD1-CG2 4.03Å; L29-V36 HydrophobicContact CD2-CB 4.5Å; L29-V36 HydrophobicContact CD2-CG2 3.97Å; L29-V36 HydrophobicContact CG-CG2 4.23Å; V36-L52 WeakPolarHBondContact O-CA 3.32Å; V36-I53 PolarHBondContact N-O 2.87Å; V36-I53 VanDerWaalsContact N-O 3.13Å; V36-I53 PolarHBondContact O-N 3.31Å; V36-V80 HydrophobicContact CB-CB 4.4Å; V36-V80 HydrophobicContact CB-CG2 3.77Å; V36-V80 HydrophobicContact CG1-CB 3.97Å; V36-V80 HydrophobicContact CG1-CG1 4.13Å; V36-V80 HydrophobicContact CG1-CG2 3.87Å; V36-V80 HydrophobicContact CG2-CG2 4.21Å; V36-C97 HydrophobicContact CG1-CB 4.25Å; V36-A98 WeakPolarHBondContact CA-O 3.17Å
37S96.7Very high95.4Very high0 Ų044 Ų440%029%0.285CS..EExtended strand (participates in β ladder)trans-108.5149.9176.6-67.30000111.8W49 A51 L52 C97 A98 T100S37-W49 PolarHBondContact OG-NE1 2.82Å; S37-A51 CarbonylContact C-O 3.54Å; S37-A51 VanDerWaalsContact CA-O 3.26Å; S37-A51 WeakPolarHBondContact CA-O 3.46Å; S37-L52 WeakPolarHBondContact OG-CD1 3.14Å; S37-C97 CarbonylContact O-C 3.58Å; S37-C97 VanDerWaalsContact O-CA 3.24Å; S37-C97 WeakPolarHBondContact O-CA 3.42Å; S37-A98 PolarHBondContact N-O 3.47Å; S37-A98 PolarHBondContact O-N 3.05Å; S37-T100 PolarHBondContact OG-OG1 2.82Å
38W97.9Very high95.5Very high0 Ų045.2 Ų45.20%029%0.291CS..EExtended strand (participates in β ladder)trans-103.3134.8163.3-8195.4000110.4E6 L20 C22 L50 A51 L82 Y96 C97E6-W38 HydrophobicContact CB-CH2 4.13Å; E6-W38 HydrophobicContact CB-CZ3 4.39Å; E6-W38 HydrophobicContact CG-CH2 3.8Å; E6-W38 HydrophobicContact CG-CZ3 3.8Å; L20-W38 HydrophobicContact CB-CH2 3.53Å; L20-W38 HydrophobicContact CB-CZ2 3.85Å; L20-W38 HydrophobicContact CB-CZ3 4.07Å; L20-W38 HydrophobicContact CD1-CE3 4.38Å; L20-W38 HydrophobicContact CD1-CH2 4.12Å; L20-W38 HydrophobicContact CD1-CZ3 3.79Å; L20-W38 HydrophobicContact CG-CH2 4.45Å; C22-W38 HydrophobicContact CB-CH2 4.15Å; C22-W38 HydrophobicContact CB-CZ2 3.6Å; W38-L50 HydrophobicContact CB-CB 4.35Å; W38-L50 WeakPolarHBondContact O-CB 3.25Å; W38-L50 PolarHBondContact O-N 2.82Å; W38-A51 PolarHBondContact N-O 3.12Å; W38-A51 PolarHBondContact O-N 2.72Å; W38-L82 HydrophobicContact CB-CD1 4.3Å; W38-L82 HydrophobicContact CB-CD2 3.95Å; W38-L82 HydrophobicContact CD2-CB 3.85Å; W38-L82 HydrophobicContact CD2-CD2 4.02Å; W38-L82 HydrophobicContact CE3-CD2 4.29Å; W38-L82 HydrophobicContact CG-CB 3.8Å; W38-L82 HydrophobicContact CG-CD1 4.3Å; W38-L82 HydrophobicContact CG-CD2 3.9Å; W38-L82 HydrophobicContact CG-CG 4.22Å; W38-L82 HydrophobicContact CZ2-CB 4.33Å; W38-Y96 WeakPolarHBondContact CA-O 3.22Å; W38-Y96 VanDerWaalsContact CE3-O 3.26Å; W38-C97 HydrophobicContact CD2-CB 4.3Å; W38-C97 HydrophobicContact CE3-CB 4.38Å; W38-C97 HydrophobicContact CH2-CB 4.44Å; W38-C97 HydrophobicContact CZ2-CB 4.38Å; W38-C97 HydrophobicContact CZ3-CB 4.43Å
39I97.6Very high95.5Very high4 Ų447.2 Ų47.22%0.02129%0.292CS..EExtended strand (participates in β ladder)trans-132146.8179.3-55.793.4000107.1L47 E48 Y95 Y96 A98 F110 W113I39-L47 HydrophobicContact CG2-CB 3.84Å; I39-L47 HydrophobicContact CG2-CD2 3.7Å; I39-L47 HydrophobicContact CG2-CG 4.3Å; I39-E48 CarbonylContact C-O 3.56Å; I39-E48 WeakPolarHBondContact CA-O 3.44Å; I39-E48 WeakPolarHBondContact CG2-O 3.31Å; I39-Y95 CarbonylContact O-C 3.52Å; I39-Y95 WeakPolarHBondContact O-CA 3.49Å; I39-Y96 PolarHBondContact N-O 3.06Å; I39-Y96 PolarHBondContact O-N 2.8Å; I39-A98 HydrophobicContact CD1-CB 3.74Å; I39-F110 HydrophobicContact CD1-CE1 4.29Å; I39-W113 HydrophobicContact CB-CH2 4.21Å; I39-W113 HydrophobicContact CB-CZ3 4Å; I39-W113 HydrophobicContact CD1-CH2 3.82Å; I39-W113 HydrophobicContact CD1-CZ3 3.83Å; I39-W113 HydrophobicContact CG1-CH2 3.92Å; I39-W113 HydrophobicContact CG1-CZ3 4.1Å; I39-W113 HydrophobicContact CG2-CH2 4.19Å; I39-W113 HydrophobicContact CG2-CZ3 4.21Å
40R97.6Very high95.7Very high12 Ų1247.1 Ų47.15%0.04529%0.291CS..EExtended strand (participates in β ladder)trans-123.6154.6169.270.7176.5-177.1178.73.1111.9E48 L50 D91 A93 T94 Y95R40-E48 HydrophobicContact CG-CB 4.13Å; R40-E48 IonicContact CZ-OE2 2.82Å; R40-E48 PolarHBondContact N-O 2.83Å; R40-E48 IonicContact NE-OE2 3.83Å; R40-E48 PolarHBondContact NE-OE2 2.8Å; R40-E48 IonicContact NH2-OE1 3.77Å; R40-E48 IonicContact NH2-OE2 3.71Å; R40-E48 PolarHBondContact NH2-OE2 3.03Å; R40-E48 PolarHBondContact O-N 3.47Å; R40-L50 HydrophobicContact CB-CD1 4.01Å; R40-L50 HydrophobicContact CB-CG 4.43Å; R40-L50 HydrophobicContact CG-CD1 4.08Å; R40-L50 HydrophobicContact CG-CD2 3.89Å; R40-L50 HydrophobicContact CG-CG 4.12Å; R40-D91 IonicContact CZ-OD1 3.44Å; R40-D91 IonicContact NH1-OD1 2.71Å; R40-D91 PolarHBondContact NH1-OD1 3.18Å; R40-D91 IonicContact NH2-OD1 3.21Å; R40-A93 HydrophobicContact CB-CB 3.88Å; R40-A93 HydrophobicContact CG-CB 4.31Å; R40-T94 CarbonylContact C-O 3.57Å; R40-T94 VanDerWaalsContact CA-O 3.27Å; R40-T94 WeakPolarHBondContact CA-O 3.37Å; R40-Y95 HydrophobicContact CB-CD1 3.86Å; R40-Y95 HydrophobicContact CB-CE1 3.93Å; R40-Y95 HydrophobicContact CB-CG 4.19Å
41Q98.1Very high95.9Very high75 Ų7543.4 Ų43.435%0.3527%0.266SS..EExtended strand (participates in β ladder)trans-126.4102.8171.2-166.9177.222.800109.8K45 L47 A93 T94 Y96Q41-K45 WeakPolarHBondContact CG-O 3.42Å; Q41-K45 PolarHBondContact NE2-O 3.37Å; Q41-L47 HydrophobicContact CB-CD2 3.82Å; Q41-L47 HydrophobicContact CG-CD2 4.3Å; Q41-A93 WeakPolarHBondContact O-CA 3.42Å; Q41-A93 WeakPolarHBondContact O-CB 3.35Å; Q41-T94 PolarHBondContact N-O 3.21Å; Q41-T94 PolarHBondContact O-N 2.97Å; Q41-Y96 HydrophobicContact CB-CE2 3.9Å
42P97.5Very high96Very high11 Ų1140.2 Ų40.27%0.07125%0.246CC..  trans-63.9151169.2-18.831.5000110.9G44 K45 A93P42-G44 PolarHBondContact O-N 2.89Å; P42-K45 HydrophobicContact CB-CB 4.07Å; P42-K45 HydrophobicContact CB-CD 3.94Å; P42-K45 HydrophobicContact CB-CG 4.15Å; P42-K45 HydrophobicContact CG-CB 4.31Å; P42-K45 HydrophobicContact CG-CD 4.24Å; P42-K45 PolarHBondContact O-N 2.71Å; P42-A93 HydrophobicContact CG-CB 4.38Å
43P97Very high96.2Very high96 Ų9636.1 Ų36.162%0.62322%0.217SC*.THydrogen-bonded Turntrans-53.2126.1177.7-26.634.2000112.3K45 T92P43-K45 PolarHBondContact O-N 2.99Å; P43-T92 VanDerWaalsContact CD-O 3.23Å; P43-T92 WeakPolarHBondContact CD-O 3.41Å; P43-T92 HydrophobicContact CG-CG2 4.48Å
44G97.2Very high96.4Very high93 Ų9335.8 Ų35.896%0.95921%0.212SC*.THydrogen-bonded Turntrans70.911.1179.300000115.4P42P42-G44 PolarHBondContact O-N 2.89Å
45K96.9Very high96.4Very high125 Ų12539.6 Ų39.654%0.54323%0.226SC..SBendtrans-117165.3179.4-59.4-167.6-173.91740112.3Q41 P42 P43Q41-K45 WeakPolarHBondContact CG-O 3.42Å; Q41-K45 PolarHBondContact NE2-O 3.37Å; P42-K45 HydrophobicContact CB-CB 4.07Å; P42-K45 HydrophobicContact CB-CD 3.94Å; P42-K45 HydrophobicContact CB-CG 4.15Å; P42-K45 HydrophobicContact CG-CB 4.31Å; P42-K45 HydrophobicContact CG-CD 4.24Å; P42-K45 PolarHBondContact O-N 2.71Å; P43-K45 PolarHBondContact O-N 2.99Å
46A96.4Very high96.4Very high82 Ų8243 Ų4368%0.67824%0.244SC*.  trans-68.2166.1171.400000111.5
47L96.4Very high96.3Very high92 Ų9246.9 Ų46.948%0.48227%0.265SS..  trans-65.6135.1173-70.5164.7000110.6I39 Q41 Y96 W113I39-L47 HydrophobicContact CG2-CB 3.84Å; I39-L47 HydrophobicContact CG2-CD2 3.7Å; I39-L47 HydrophobicContact CG2-CG 4.3Å; Q41-L47 HydrophobicContact CB-CD2 3.82Å; Q41-L47 HydrophobicContact CG-CD2 4.3Å; L47-Y96 HydrophobicContact CD2-CD2 4.21Å; L47-Y96 HydrophobicContact CD2-CE2 4.2Å; L47-W113 HydrophobicContact CD1-CH2 4.14Å
48E96Very high96.2Very high53 Ų5350.6 Ų50.625%0.24829%0.285CS..EExtended strand (participates in β ladder)trans-116.6115.5174.2-176.3-178.9-16700108.6I39 R40 L50 S64I39-E48 CarbonylContact C-O 3.56Å; I39-E48 WeakPolarHBondContact CA-O 3.44Å; I39-E48 WeakPolarHBondContact CG2-O 3.31Å; R40-E48 HydrophobicContact CG-CB 4.13Å; R40-E48 IonicContact CZ-OE2 2.82Å; R40-E48 PolarHBondContact N-O 2.83Å; R40-E48 IonicContact NE-OE2 3.83Å; R40-E48 PolarHBondContact NE-OE2 2.8Å; R40-E48 IonicContact NH2-OE1 3.77Å; R40-E48 IonicContact NH2-OE2 3.71Å; R40-E48 PolarHBondContact NH2-OE2 3.03Å; R40-E48 PolarHBondContact O-N 3.47Å; E48-L50 HydrophobicContact CG-CD2 4.47Å; E48-S64 PolarHBondContact OE1-OG 2.77Å; E48-S64 VanDerWaalsContact OE1-OG 3.13Å
49W95.6Very high96.1Very high84 Ų8454.8 Ų54.832%0.31830%0.303SS..EExtended strand (participates in β ladder)trans-69.3135.2172.6176.186.1000109.9S37 L52 S62 F110S37-W49 PolarHBondContact OG-NE1 2.82Å; W49-L52 HydrophobicContact CZ2-CB 3.62Å; W49-S62 WeakPolarHBondContact O-CB 3.48Å; W49-F110 AromaticContact CD1-CZ 3.99Å
50L96.7Very high95.9Very high0 Ų059.8 Ų59.80%032%0.322CS..EExtended strand (participates in β ladder)trans-106.9-55.9-174.3-63.1-178000112.4W38 R40 E48 S62 L65 L69 L82 Y95W38-L50 HydrophobicContact CB-CB 4.35Å; W38-L50 WeakPolarHBondContact O-CB 3.25Å; W38-L50 PolarHBondContact O-N 2.82Å; R40-L50 HydrophobicContact CB-CD1 4.01Å; R40-L50 HydrophobicContact CB-CG 4.43Å; R40-L50 HydrophobicContact CG-CD1 4.08Å; R40-L50 HydrophobicContact CG-CD2 3.89Å; R40-L50 HydrophobicContact CG-CG 4.12Å; E48-L50 HydrophobicContact CG-CD2 4.47Å; L50-S62 WeakPolarHBondContact O-CB 3.41Å; L50-S62 PolarHBondContact O-N 3Å; L50-S62 PolarHBondContact O-OG 2.85Å; L50-S62 VanDerWaalsContact O-OG 3.12Å; L50-L65 HydrophobicContact CD2-CD1 3.41Å; L50-L65 VanDerWaalsContact CD2-CD1 3.41Å; L50-L69 HydrophobicContact CB-CD1 4.08Å; L50-L69 VanDerWaalsContact O-CD1 3.24Å; L50-L69 WeakPolarHBondContact O-CD1 3.44Å; L50-L82 HydrophobicContact CD1-CD2 3.81Å; L50-Y95 HydrophobicContact CD1-CD1 3.8Å; L50-Y95 HydrophobicContact CD1-CE1 3.64Å
51A96.6Very high95.8Very high0 Ų061.9 Ų61.90%033%0.331CS..EExtended strand (participates in β ladder)trans-159.1157.5-175.100000111.2S37 W38 Y60 Y61 I71 L82S37-A51 CarbonylContact C-O 3.54Å; S37-A51 VanDerWaalsContact CA-O 3.26Å; S37-A51 WeakPolarHBondContact CA-O 3.46Å; W38-A51 PolarHBondContact N-O 3.12Å; W38-A51 PolarHBondContact O-N 2.72Å; A51-Y60 CarbonylContact C-O 3.53Å; A51-Y60 WeakPolarHBondContact CA-O 3.27Å; A51-Y60 WeakPolarHBondContact CB-O 3.37Å; A51-Y61 HydrophobicContact CB-CD1 3.82Å; A51-Y61 HydrophobicContact CB-CE1 4.21Å; A51-I71 HydrophobicContact CB-CB 4.14Å; A51-I71 HydrophobicContact CB-CD1 4Å; A51-I71 HydrophobicContact CB-CG2 4.24Å; A51-L82 HydrophobicContact CB-CD1 4.28Å
52L94.8Very high95.6Very high4 Ų458.8 Ų58.82%0.02132%0.317CS..EExtended strand (participates in β ladder)trans-133.5143.4172.6175.2153.9000108.6C35 V36 S37 W49 D54 K59 Y60 T100 F108C35-L52 HydrophobicContact CB-CD1 3.72Å; C35-L52 HydrophobicContact CB-CD2 3.84Å; C35-L52 HydrophobicContact CB-CG 3.74Å; V36-L52 WeakPolarHBondContact O-CA 3.32Å; S37-L52 WeakPolarHBondContact OG-CD1 3.14Å; W49-L52 HydrophobicContact CZ2-CB 3.62Å; L52-D54 HydrophobicContact CD2-CB 4.12Å; L52-K59 WeakPolarHBondContact O-CA 3.45Å; L52-Y60 HydrophobicContact CD2-CD2 3.7Å; L52-Y60 HydrophobicContact CD2-CE2 4.31Å; L52-Y60 PolarHBondContact N-O 2.95Å; L52-Y60 PolarHBondContact O-N 3.46Å; L52-T100 HydrophobicContact CD1-CG2 4.39Å; L52-F108 HydrophobicContact CD1-CD1 4.03Å; L52-F108 HydrophobicContact CD1-CE1 4.05Å; L52-F108 HydrophobicContact CD1-CG 4.47Å
53I96.1Very high95.1Very high0 Ų064.9 Ų64.90%036%0.355CS..EExtended strand (participates in β ladder)trans-122.4131.4165.7-168.4163.8000109.4C35 V36 D58 K59 I71 K73 V80C35-I53 WeakPolarHBondContact CA-O 3.43Å; C35-I53 WeakPolarHBondContact CB-O 3.3Å; V36-I53 PolarHBondContact N-O 2.87Å; V36-I53 VanDerWaalsContact N-O 3.13Å; V36-I53 PolarHBondContact O-N 3.31Å; I53-D58 WeakPolarHBondContact CA-O 3.27Å; I53-K59 HydrophobicContact CD1-CD 4.49Å; I53-K59 HydrophobicContact CD1-CG 4.11Å; I53-K59 HydrophobicContact CG1-CG 4.09Å; I53-I71 HydrophobicContact CB-CD1 3.95Å; I53-I71 HydrophobicContact CB-CG1 4.1Å; I53-I71 HydrophobicContact CB-CG2 4.17Å; I53-I71 HydrophobicContact CG2-CD1 3.88Å; I53-I71 HydrophobicContact CG2-CG1 4.1Å; I53-K73 HydrophobicContact CD1-CB 4.01Å; I53-K73 HydrophobicContact CD1-CD 4.14Å; I53-K73 HydrophobicContact CD1-CG 3.82Å; I53-K73 HydrophobicContact CG1-CD 4.26Å; I53-K73 HydrophobicContact CG1-CG 4.47Å; I53-K73 HydrophobicContact CG2-CB 4.28Å; I53-V80 HydrophobicContact CG2-CG1 3.75Å; I53-V80 HydrophobicContact CG2-CG2 3.96Å
54D93.8Very high94.6Very high5 Ų564 Ų643%0.02735%0.351CS..  trans-97.1168.9-176-1569.8000112.5C35 L52 D56 D57 D58 K73C35-D54 PolarHBondContact SG-OD1 3.32Å; L52-D54 HydrophobicContact CD2-CB 4.12Å; D54-D56 PolarHBondContact O-N 3.35Å; D54-D57 PolarHBondContact O-N 2.84Å; D54-D57 VanDerWaalsContact O-N 3.11Å; D54-D58 HydrophobicContact CB-CB 4.26Å; D54-D58 PolarHBondContact N-O 2.87Å; D54-K73 PolarHBondContact O-NZ 2.94Å
55W94.1Very high94.1Very high95 Ų9560.1 Ų60.136%0.3631%0.308SS..THydrogen-bonded Turntrans-60.1-27.8-176.369.8-82.3000113.4L29 T31 S32 G33 M34 K73L29-W55 VanDerWaalsContact O-CA 3.24Å; L29-W55 WeakPolarHBondContact O-CA 3.11Å; L29-W55 WeakPolarHBondContact O-CB 3.43Å; T31-W55 WeakPolarHBondContact O-CB 3.2Å; S32-W55 WeakPolarHBondContact OG-CZ2 3.05Å; G33-W55 VanDerWaalsContact N-NE1 3.17Å; M34-W55 WeakPolarHBondContact O-CB 3.22Å; M34-W55 PolarHBondContact O-N 3.4Å; M34-W55 VanDerWaalsContact O-N 3.08Å; W55-K73 PolarHBondContact O-NZ 2.86Å
56D93.8Very high93.7Very high72 Ų7260.5 Ų60.539%0.38531%0.31SS..THydrogen-bonded Turntrans-97.210.8179.764.8-2.3000114.1D54 D58D54-D56 PolarHBondContact O-N 3.35Å; D56-D58 VanDerWaalsContact C-N 3.35Å; D56-D58 WeakPolarHBondContact OD1-CB 3.4Å; D56-D58 PolarHBondContact OD1-N 2.96Å
57D94.8Very high93.6Very high82 Ų8263.1 Ų63.144%0.43932%0.317SS..SBendtrans78.96.3179.4-72.6-88.2000116.2D54 K59 K73D54-D57 PolarHBondContact O-N 2.84Å; D54-D57 VanDerWaalsContact O-N 3.11Å; D57-K59 WeakPolarHBondContact O-CG 3.4Å; D57-K59 PolarHBondContact O-NZ 2.82Å; D57-K73 VanDerWaalsContact CG-NZ 3.34Å; D57-K73 WeakPolarHBondContact OD1-CE 3.38Å; D57-K73 IonicContact OD1-NZ 2.77Å; D57-K73 WeakPolarHBondContact OD2-CE 3.41Å; D57-K73 IonicContact OD2-NZ 2.78Å; D57-K73 PolarHBondContact OD2-NZ 3.38Å
58D94.8Very high93.5Very high77 Ų7760.7 Ų60.741%0.41230%0.302SS..  trans-62.5139.8169.4-87.1-0.5000111.5I53 D54 D56 Y60I53-D58 WeakPolarHBondContact CA-O 3.27Å; D54-D58 HydrophobicContact CB-CB 4.26Å; D54-D58 PolarHBondContact N-O 2.87Å; D56-D58 VanDerWaalsContact C-N 3.35Å; D56-D58 WeakPolarHBondContact OD1-CB 3.4Å; D56-D58 PolarHBondContact OD1-N 2.96Å; D58-Y60 HydrophobicContact CB-CE2 3.84Å; D58-Y60 PolarHBondContact OD2-OH 3.42Å
59K95.4Very high93.6Very high88 Ų8858.5 Ų58.538%0.38329%0.292SS..EExtended strand (participates in β ladder)trans-127.6128.6-173.8-61173.2-170.965.90110.1L52 I53 D57 Y61 I71L52-K59 WeakPolarHBondContact O-CA 3.45Å; I53-K59 HydrophobicContact CD1-CD 4.49Å; I53-K59 HydrophobicContact CD1-CG 4.11Å; I53-K59 HydrophobicContact CG1-CG 4.09Å; D57-K59 WeakPolarHBondContact O-CG 3.4Å; D57-K59 PolarHBondContact O-NZ 2.82Å; K59-Y61 HydrophobicContact CB-CE2 3.85Å; K59-I71 HydrophobicContact CB-CG2 4.03Å; K59-I71 HydrophobicContact CD-CG2 4.09Å; K59-I71 WeakPolarHBondContact CD-O 3.45Å; K59-I71 VanDerWaalsContact CE-O 3.23Å; K59-I71 WeakPolarHBondContact CE-O 3.4Å; K59-I71 HydrophobicContact CG-CG2 3.88Å
60Y94.2Very high93.7Very high109 Ų10958.1 Ų58.143%0.42730%0.299SS..EExtended strand (participates in β ladder)trans-120.3143.7177.5-59-93.5000109A51 L52 D58A51-Y60 CarbonylContact C-O 3.53Å; A51-Y60 WeakPolarHBondContact CA-O 3.27Å; A51-Y60 WeakPolarHBondContact CB-O 3.37Å; L52-Y60 HydrophobicContact CD2-CD2 3.7Å; L52-Y60 HydrophobicContact CD2-CE2 4.31Å; L52-Y60 PolarHBondContact N-O 2.95Å; L52-Y60 PolarHBondContact O-N 3.46Å; D58-Y60 HydrophobicContact CB-CE2 3.84Å; D58-Y60 PolarHBondContact OD2-OH 3.42Å
61Y95.7Very high93.8Very high56 Ų5658.2 Ų58.222%0.2230%0.299CS..EExtended strand (participates in β ladder)trans-134.7145-176.2-59.1-82.9000110.5A51 K59 L69 I71A51-Y61 HydrophobicContact CB-CD1 3.82Å; A51-Y61 HydrophobicContact CB-CE1 4.21Å; K59-Y61 HydrophobicContact CB-CE2 3.85Å; Y61-L69 HydrophobicContact CD1-CB 3.72Å; Y61-L69 HydrophobicContact CE1-CB 4.12Å; Y61-L69 WeakPolarHBondContact CE1-O 3.42Å; Y61-I71 HydrophobicContact CE1-CB 4.34Å; Y61-I71 HydrophobicContact CE1-CG2 3.85Å; Y61-I71 PolarHBondContact OH-N 3.5Å
62S93.8Very high93.9Very high10 Ų1060.7 Ų60.77%0.0732%0.317CS..  trans-61136.3170.159.20000110.6W49 L50 S64 L65 K66W49-S62 WeakPolarHBondContact O-CB 3.48Å; L50-S62 WeakPolarHBondContact O-CB 3.41Å; L50-S62 PolarHBondContact O-N 3Å; L50-S62 PolarHBondContact O-OG 2.85Å; L50-S62 VanDerWaalsContact O-OG 3.12Å; S62-S64 VanDerWaalsContact C-N 3.29Å; S62-S64 PolarHBondContact O-N 2.88Å; S62-L65 PolarHBondContact O-N 2.99Å; S62-K66 WeakPolarHBondContact O-CA 3.24Å; S62-K66 WeakPolarHBondContact O-CB 3.31Å; S62-K66 PolarHBondContact O-N 3.5Å
63T88.1Confident94Very high140 Ų14062 Ų6286%0.85932%0.322SS*.THydrogen-bonded Turntrans-64.8-34.4-176.548.60000112.4L65T63-L65 VanDerWaalsContact C-N 3.27Å; T63-L65 PolarHBondContact O-N 2.81Å
64S85.6Confident94Very high78 Ų7864.2 Ų64.255%0.54533%0.334SS..THydrogen-bonded Turntrans-62.3-31.1179.350.30000113.4E48 S62E48-S64 PolarHBondContact OE1-OG 2.77Å; E48-S64 VanDerWaalsContact OE1-OG 3.13Å; S62-S64 VanDerWaalsContact C-N 3.29Å; S62-S64 PolarHBondContact O-N 2.88Å
65L87.4Confident94Very high11 Ų1167 Ų676%0.05835%0.351CS..THydrogen-bonded Turntrans-125.64.2-169.5-61.9171.4000113.6L50 S62 T63 T67 R68 L69 M84L50-L65 HydrophobicContact CD2-CD1 3.41Å; L50-L65 VanDerWaalsContact CD2-CD1 3.41Å; S62-L65 PolarHBondContact O-N 2.99Å; T63-L65 VanDerWaalsContact C-N 3.27Å; T63-L65 PolarHBondContact O-N 2.81Å; L65-T67 PolarHBondContact O-N 2.8Å; L65-R68 PolarHBondContact O-N 3.25Å; L65-L69 HydrophobicContact CB-CD1 3.58Å; L65-L69 HydrophobicContact CB-CG 3.89Å; L65-L69 WeakPolarHBondContact O-CG 3.12Å; L65-L69 PolarHBondContact O-N 2.92Å; L65-M84 HydrophobicContact CD1-CE 4.16Å; L65-M84 HydrophobicContact CD2-CE 4.05Å
66K87.3Confident94Very high133 Ų13367.2 Ų67.258%0.57837%0.367SS*.THydrogen-bonded Turntrans-48.8-37.4-171.5-174.5170.2-178.5178.60114.4S62 R68S62-K66 WeakPolarHBondContact O-CA 3.24Å; S62-K66 WeakPolarHBondContact O-CB 3.31Å; S62-K66 PolarHBondContact O-N 3.5Å; K66-R68 VanDerWaalsContact C-N 3.27Å; K66-R68 PolarHBondContact O-N 3.34Å
67T93.8Very high94.1Very high136 Ų13669.4 Ų69.483%0.83437%0.373SS*.THydrogen-bonded Turntrans-74.8-15.5-177.756.20000113.9L65L65-T67 PolarHBondContact O-N 2.8Å
68R96.1Very high94.2Very high42 Ų4268.4 Ų68.416%0.15837%0.368CS..THydrogen-bonded Turntrans-106.2-15.1-177.6-56.8-164.5-63.7141.5-7.2113.4L65 K66 M84 T85 N86 D91L65-R68 PolarHBondContact O-N 3.25Å; K66-R68 VanDerWaalsContact C-N 3.27Å; K66-R68 PolarHBondContact O-N 3.34Å; R68-M84 CarbonylContact O-C 3.5Å; R68-M84 VanDerWaalsContact O-CA 3.31Å; R68-M84 WeakPolarHBondContact O-CA 3.26Å; R68-T85 WeakPolarHBondContact CD-O 3.2Å; R68-T85 PolarHBondContact NH1-O 2.85Å; R68-T85 PolarHBondContact O-N 2.91Å; R68-T85 PolarHBondContact O-OG1 2.8Å; R68-N86 PolarHBondContact NH1-O 2.83Å; R68-D91 IonicContact CZ-OD1 2.72Å; R68-D91 IonicContact CZ-OD2 3.82Å; R68-D91 IonicContact NH1-OD1 2.8Å; R68-D91 IonicContact NH1-OD2 3.89Å; R68-D91 PolarHBondContact NH1-OD2 3.38Å; R68-D91 IonicContact NH2-OD1 3.78Å; R68-D91 PolarHBondContact NH2-OD1 2.9Å; R68-D91 IonicContact NH2-OD2 3.2Å; R68-D91 PolarHBondContact NH2-OD2 3.41Å
69L97.4Very high94.4Very high7 Ų767.1 Ų67.14%0.03736%0.359CS..EExtended strand (participates in β ladder)trans-99.4137.6-172.2-62.3174.6000112.1L50 Y61 L65 L82 T83 M84L50-L69 HydrophobicContact CB-CD1 4.08Å; L50-L69 VanDerWaalsContact O-CD1 3.24Å; L50-L69 WeakPolarHBondContact O-CD1 3.44Å; Y61-L69 HydrophobicContact CD1-CB 3.72Å; Y61-L69 HydrophobicContact CE1-CB 4.12Å; Y61-L69 WeakPolarHBondContact CE1-O 3.42Å; L65-L69 HydrophobicContact CB-CD1 3.58Å; L65-L69 HydrophobicContact CB-CG 3.89Å; L65-L69 WeakPolarHBondContact O-CG 3.12Å; L65-L69 PolarHBondContact O-N 2.92Å; L69-L82 HydrophobicContact CD2-CD1 4.21Å; L69-T83 WeakPolarHBondContact CA-O 3.24Å; L69-M84 HydrophobicContact CD2-CB 4.01Å; L69-M84 HydrophobicContact CD2-CE 4.48Å; L69-M84 HydrophobicContact CD2-CG 3.73Å; L69-M84 HydrophobicContact CD2-SD 3.82Å
70T98Very high94.6Very high76 Ų7662.9 Ų62.947%0.46634%0.341SS..EExtended strand (participates in β ladder)trans-132.9133.8166.5-58.20000108.4T83T70-T83 PolarHBondContact N-O 3.19Å; T70-T83 PolarHBondContact O-N 2.88Å
71I98.3Very high94.8Very high1 Ų159 Ų591%0.00533%0.329CS..EExtended strand (participates in β ladder)trans-121.5140.9174.1-167169.9000110.5A51 I53 K59 Y61 V80 V81A51-I71 HydrophobicContact CB-CB 4.14Å; A51-I71 HydrophobicContact CB-CD1 4Å; A51-I71 HydrophobicContact CB-CG2 4.24Å; I53-I71 HydrophobicContact CB-CD1 3.95Å; I53-I71 HydrophobicContact CB-CG1 4.1Å; I53-I71 HydrophobicContact CB-CG2 4.17Å; I53-I71 HydrophobicContact CG2-CD1 3.88Å; I53-I71 HydrophobicContact CG2-CG1 4.1Å; K59-I71 HydrophobicContact CB-CG2 4.03Å; K59-I71 HydrophobicContact CD-CG2 4.09Å; K59-I71 WeakPolarHBondContact CD-O 3.45Å; K59-I71 VanDerWaalsContact CE-O 3.23Å; K59-I71 WeakPolarHBondContact CE-O 3.4Å; K59-I71 HydrophobicContact CG-CG2 3.88Å; Y61-I71 HydrophobicContact CE1-CB 4.34Å; Y61-I71 HydrophobicContact CE1-CG2 3.85Å; Y61-I71 PolarHBondContact OH-N 3.5Å; I71-V80 HydrophobicContact CD1-CG1 3.8Å; I71-V80 HydrophobicContact CG1-CG1 3.79Å; I71-V81 WeakPolarHBondContact CA-O 3.25Å
72S98Very high94.9Very high52 Ų5256.4 Ų56.436%0.36432%0.318SS..EExtended strand (participates in β ladder)trans-143161.6175.263.30000111.2V80 V81S72-V80 CarbonylContact O-C 3.55Å; S72-V80 WeakPolarHBondContact O-CA 3.16Å; S72-V80 WeakPolarHBondContact O-CG1 3.49Å; S72-V81 PolarHBondContact N-O 2.92Å; S72-V81 PolarHBondContact O-N 3.4Å
73K96.9Very high95.1Very high33 Ų3357.5 Ų57.514%0.14333%0.325CS..EExtended strand (participates in β ladder)trans-127.6149.1174.869.2-177.7178.2-166.50110.9L29 I53 D54 W55 D57 T75 Q79 V80L29-K73 HydrophobicContact CB-CD 4.49Å; L29-K73 HydrophobicContact CD1-CB 4.24Å; L29-K73 HydrophobicContact CD1-CD 4.32Å; I53-K73 HydrophobicContact CD1-CB 4.01Å; I53-K73 HydrophobicContact CD1-CD 4.14Å; I53-K73 HydrophobicContact CD1-CG 3.82Å; I53-K73 HydrophobicContact CG1-CD 4.26Å; I53-K73 HydrophobicContact CG1-CG 4.47Å; I53-K73 HydrophobicContact CG2-CB 4.28Å; D54-K73 PolarHBondContact O-NZ 2.94Å; W55-K73 PolarHBondContact O-NZ 2.86Å; D57-K73 VanDerWaalsContact CG-NZ 3.34Å; D57-K73 WeakPolarHBondContact OD1-CE 3.38Å; D57-K73 IonicContact OD1-NZ 2.77Å; D57-K73 WeakPolarHBondContact OD2-CE 3.41Å; D57-K73 IonicContact OD2-NZ 2.78Å; D57-K73 PolarHBondContact OD2-NZ 3.38Å; K73-T75 HydrophobicContact CD-CG2 4.17Å; K73-T75 HydrophobicContact CG-CG2 4.48Å; K73-Q79 CarbonylContact C-O 3.56Å; K73-Q79 VanDerWaalsContact CA-O 3.3Å; K73-Q79 WeakPolarHBondContact CA-O 3.44Å; K73-V80 HydrophobicContact CB-CG2 4.06Å
74D96Very high95.6Very high45 Ų4550.9 Ų50.924%0.24128%0.284CS..EExtended strand (participates in β ladder)trans-125.497.8167.9-176.8-16.4000107.4S76 K77 N78 Q79D74-S76 VanDerWaalsContact C-N 3.25Å; D74-S76 PolarHBondContact O-N 3.38Å; D74-S76 WeakPolarHBondContact OD1-CB 3.31Å; D74-S76 PolarHBondContact OD1-N 3.45Å; D74-S76 PolarHBondContact OD1-OG 2.8Å; D74-K77 HydrophobicContact CB-CB 4.47Å; D74-K77 PolarHBondContact O-N 2.9Å; D74-K77 PolarHBondContact OD1-N 2.87Å; D74-K77 WeakPolarHBondContact OD2-CD 3.2Å; D74-K77 WeakPolarHBondContact OD2-CE 3.47Å; D74-K77 WeakPolarHBondContact OD2-CG 3.39Å; D74-K77 IonicContact OD2-NZ 2.76Å; D74-K77 PolarHBondContact OD2-NZ 2.83Å; D74-N78 PolarHBondContact O-N 3Å; D74-Q79 HydrophobicContact CB-CB 4.49Å; D74-Q79 PolarHBondContact N-O 3.49Å; D74-Q79 PolarHBondContact O-N 3.25Å
75T94.5Very high96.2Very high64 Ų6449.2 Ų49.239%0.39327%0.271SS..THydrogen-bonded Turntrans-68.8-24.9-178.551.80000112.2L29 K73 K77 N78L29-T75 HydrophobicContact CB-CG2 4.19Å; K73-T75 HydrophobicContact CD-CG2 4.17Å; K73-T75 HydrophobicContact CG-CG2 4.48Å; T75-K77 PolarHBondContact O-N 3.34Å; T75-N78 PolarHBondContact O-N 3.43Å
76S94.4Very high96.6Very high99 Ų9953.5 Ų53.569%0.69229%0.294SS*.THydrogen-bonded Turntrans-68-26.7176.477.80000112.3D74D74-S76 VanDerWaalsContact C-N 3.25Å; D74-S76 PolarHBondContact O-N 3.38Å; D74-S76 WeakPolarHBondContact OD1-CB 3.31Å; D74-S76 PolarHBondContact OD1-N 3.45Å; D74-S76 PolarHBondContact OD1-OG 2.8Å
77K96.4Very high97.1Very high119 Ų11947.3 Ų47.352%0.51727%0.267SS..THydrogen-bonded Turntrans-107.5-1.3179.1-61.3-174.6-166.71190113.8D74 T75 Q79D74-K77 HydrophobicContact CB-CB 4.47Å; D74-K77 PolarHBondContact O-N 2.9Å; D74-K77 PolarHBondContact OD1-N 2.87Å; D74-K77 WeakPolarHBondContact OD2-CD 3.2Å; D74-K77 WeakPolarHBondContact OD2-CE 3.47Å; D74-K77 WeakPolarHBondContact OD2-CG 3.39Å; D74-K77 IonicContact OD2-NZ 2.76Å; D74-K77 PolarHBondContact OD2-NZ 2.83Å; T75-K77 PolarHBondContact O-N 3.34Å; K77-Q79 HydrophobicContact CB-CB 4.38Å; K77-Q79 HydrophobicContact CB-CG 4.03Å
78N97.2Very high97.2Very high60 Ų6044.5 Ų44.532%0.32125%0.247SC..THydrogen-bonded Turntrans5253.3-170.6-61.3-54.9000112T23 F24 D74 T75T23-N78 WeakPolarHBondContact CA-O 3.38Å; F24-N78 WeakPolarHBondContact CD1-O 3.47Å; F24-N78 HydrophobicContact CD2-CB 3.83Å; F24-N78 HydrophobicContact CE1-CB 4.43Å; F24-N78 WeakPolarHBondContact CE1-O 3.32Å; F24-N78 HydrophobicContact CE2-CB 3.55Å; F24-N78 HydrophobicContact CG-CB 4.38Å; F24-N78 VanDerWaalsContact CZ-CA 3.47Å; F24-N78 HydrophobicContact CZ-CB 3.87Å; F24-N78 PolarHBondContact N-O 2.77Å; F24-N78 VanDerWaalsContact O-CB 3.31Å; F24-N78 WeakPolarHBondContact O-CB 3.37Å; D74-N78 PolarHBondContact O-N 3Å; T75-N78 PolarHBondContact O-N 3.43Å
79Q98.3Very high97.3Very high50 Ų5044.9 Ų44.923%0.23425%0.254CS..EExtended strand (participates in β ladder)trans-126.1144-177.1-74.4178.6-14.600112.8T21 C22 T23 K73 D74 K77T21-Q79 HydrophobicContact CG2-CB 4.16Å; T21-Q79 HydrophobicContact CG2-CG 3.9Å; C22-Q79 CarbonylContact O-C 3.46Å; C22-Q79 VanDerWaalsContact O-CA 3.26Å; C22-Q79 WeakPolarHBondContact O-CA 3.18Å; T23-Q79 HydrophobicContact CG2-CG 4.33Å; T23-Q79 PolarHBondContact OG1-NE2 2.77Å; K73-Q79 CarbonylContact C-O 3.56Å; K73-Q79 VanDerWaalsContact CA-O 3.3Å; K73-Q79 WeakPolarHBondContact CA-O 3.44Å; D74-Q79 HydrophobicContact CB-CB 4.49Å; D74-Q79 PolarHBondContact N-O 3.49Å; D74-Q79 PolarHBondContact O-N 3.25Å; K77-Q79 HydrophobicContact CB-CB 4.38Å; K77-Q79 HydrophobicContact CB-CG 4.03Å
80V98.4Very high97.2Very high0 Ų048.3 Ų48.30%028%0.276CS..EExtended strand (participates in β ladder)trans-123.5129.9164.3175.70000109C22 F24 L29 V36 I53 I71 S72 K73C22-V80 PolarHBondContact N-O 2.78Å; C22-V80 PolarHBondContact O-N 2.98Å; F24-V80 HydrophobicContact CE1-CG2 3.96Å; L29-V80 HydrophobicContact CD1-CG2 3.34Å; V36-V80 HydrophobicContact CB-CB 4.4Å; V36-V80 HydrophobicContact CB-CG2 3.77Å; V36-V80 HydrophobicContact CG1-CB 3.97Å; V36-V80 HydrophobicContact CG1-CG1 4.13Å; V36-V80 HydrophobicContact CG1-CG2 3.87Å; V36-V80 HydrophobicContact CG2-CG2 4.21Å; I53-V80 HydrophobicContact CG2-CG1 3.75Å; I53-V80 HydrophobicContact CG2-CG2 3.96Å; I71-V80 HydrophobicContact CD1-CG1 3.8Å; I71-V80 HydrophobicContact CG1-CG1 3.79Å; S72-V80 CarbonylContact O-C 3.55Å; S72-V80 WeakPolarHBondContact O-CA 3.16Å; S72-V80 WeakPolarHBondContact O-CG1 3.49Å; K73-V80 HydrophobicContact CB-CG2 4.06Å
81V98.6Very high97.2Very high27 Ų2744.7 Ų44.716%0.16425%0.254CS..EExtended strand (participates in β ladder)trans-112.3130.8-176.3-178.20000109.4T19 L20 T21 I71 S72T19-V81 HydrophobicContact CG2-CG1 3.61Å; L20-V81 CarbonylContact O-C 3.5Å; L20-V81 VanDerWaalsContact O-CA 3.26Å; L20-V81 WeakPolarHBondContact O-CA 3.36Å; L20-V81 WeakPolarHBondContact O-CG1 3.36Å; T21-V81 HydrophobicContact CG2-CG2 4.28Å; I71-V81 WeakPolarHBondContact CA-O 3.25Å; S72-V81 PolarHBondContact N-O 2.92Å; S72-V81 PolarHBondContact O-N 3.4Å
82L98.6Very high97.2Very high1 Ų146 Ų461%0.00526%0.262CS..EExtended strand (participates in β ladder)trans-106127168.6-17872.1000109T19 L20 W38 L50 A51 L69 Y95T19-L82 CarbonylContact C-O 3.58Å; T19-L82 WeakPolarHBondContact CA-O 3.36Å; L20-L82 HydrophobicContact CB-CB 4.49Å; L20-L82 PolarHBondContact N-O 2.91Å; L20-L82 PolarHBondContact O-N 3.4Å; W38-L82 HydrophobicContact CB-CD1 4.3Å; W38-L82 HydrophobicContact CB-CD2 3.95Å; W38-L82 HydrophobicContact CD2-CB 3.85Å; W38-L82 HydrophobicContact CD2-CD2 4.02Å; W38-L82 HydrophobicContact CE3-CD2 4.29Å; W38-L82 HydrophobicContact CG-CB 3.8Å; W38-L82 HydrophobicContact CG-CD1 4.3Å; W38-L82 HydrophobicContact CG-CD2 3.9Å; W38-L82 HydrophobicContact CG-CG 4.22Å; W38-L82 HydrophobicContact CZ2-CB 4.33Å; L50-L82 HydrophobicContact CD1-CD2 3.81Å; A51-L82 HydrophobicContact CB-CD1 4.28Å; L69-L82 HydrophobicContact CD2-CD1 4.21Å; L82-Y95 HydrophobicContact CD2-CD1 4.24Å; L82-Y95 HydrophobicContact CD2-CE1 4.43Å
83T98.3Very high97.2Very high34 Ų3443.6 Ų43.621%0.20925%0.245CC..EExtended strand (participates in β ladder)trans-112.4131.9168.4-56.20000108.9T17 L18 L69 T70T17-T83 HydrophobicContact CG2-CG2 3.34Å; L18-T83 CarbonylContact O-C 3.57Å; L18-T83 VanDerWaalsContact O-CA 3.3Å; L18-T83 WeakPolarHBondContact O-CA 2.97Å; L69-T83 WeakPolarHBondContact CA-O 3.24Å; T70-T83 PolarHBondContact N-O 3.19Å; T70-T83 PolarHBondContact O-N 2.88Å
84M97.8Very high97.3Very high0 Ų043.7 Ų43.70%025%0.248CC..EExtended strand (participates in β ladder)trans-129.3116.6177.7-171.6168.717800109.4T17 L18 L65 R68 L69 M87 D91 Y95T17-M84 CarbonylContact C-O 3.59Å; T17-M84 WeakPolarHBondContact CA-O 3Å; L18-M84 HydrophobicContact CB-CB 4.36Å; L18-M84 PolarHBondContact N-O 2.03Å; L18-M84 PolarHBondContact O-N 2.9Å; L65-M84 HydrophobicContact CD1-CE 4.16Å; L65-M84 HydrophobicContact CD2-CE 4.05Å; R68-M84 CarbonylContact O-C 3.5Å; R68-M84 VanDerWaalsContact O-CA 3.31Å; R68-M84 WeakPolarHBondContact O-CA 3.26Å; L69-M84 HydrophobicContact CD2-CB 4.01Å; L69-M84 HydrophobicContact CD2-CE 4.48Å; L69-M84 HydrophobicContact CD2-CG 3.73Å; L69-M84 HydrophobicContact CD2-SD 3.82Å; M84-M87 HydrophobicContact CB-SD 3.93Å; M84-M87 HydrophobicContact CG-SD 3.72Å; M84-M87 HydrophobicContact SD-SD 3.98Å; M84-D91 HydrophobicContact CE-CB 4.28Å; M84-D91 VanDerWaalsContact CE-OD1 3.22Å; M84-D91 WeakPolarHBondContact CE-OD1 3.45Å; M84-Y95 HydrophobicContact SD-CE1 4.46Å
85T97.9Very high97.4Very high43 Ų4341.6 Ų41.626%0.26424%0.237SC..  trans-91.2164.1-177.662.10000111.8T17 R68 M87T17-T85 HydrophobicContact CG2-CG2 4.19Å; R68-T85 WeakPolarHBondContact CD-O 3.2Å; R68-T85 PolarHBondContact NH1-O 2.85Å; R68-T85 PolarHBondContact O-N 2.91Å; R68-T85 PolarHBondContact O-OG1 2.8Å; T85-M87 PolarHBondContact O-N 2.77Å
86N96.4Very high97.6Very high102 Ų10240.4 Ų40.455%0.54523%0.225SC..SBendtrans51.253.2176.6-59.2-43.8000112Q16 R68Q16-N86 PolarHBondContact O-N 3.37Å; R68-N86 PolarHBondContact NH1-O 2.83Å
87M97.4Very high97.7Very high3 Ų335.7 Ų35.72%0.01519%0.192CC..  trans-58.4141.3-179.8-68.1-64.4-6800111.2V12 P14 T15 Q16 L18 M84 T85 D91 V121V12-M87 HydrophobicContact CG1-CB 4.22Å; V12-M87 HydrophobicContact CG1-CG 3.92Å; P14-M87 CarbonylContact C-O 3.5Å; P14-M87 VanDerWaalsContact CA-O 3.31Å; P14-M87 WeakPolarHBondContact CA-O 3.3Å; T15-M87 PolarHBondContact N-O 3.07Å; Q16-M87 WeakPolarHBondContact O-CB 3.42Å; Q16-M87 WeakPolarHBondContact O-CG 3.45Å; Q16-M87 PolarHBondContact O-N 2.83Å; L18-M87 HydrophobicContact CB-CE 3.94Å; L18-M87 HydrophobicContact CB-CG 3.87Å; L18-M87 HydrophobicContact CB-SD 3.54Å; L18-M87 VanDerWaalsContact CB-SD 3.54Å; L18-M87 HydrophobicContact CD2-CE 3.69Å; L18-M87 HydrophobicContact CD2-SD 4.08Å; L18-M87 HydrophobicContact CG-CE 4.42Å; L18-M87 HydrophobicContact CG-SD 4.47Å; M84-M87 HydrophobicContact CB-SD 3.93Å; M84-M87 HydrophobicContact CG-SD 3.72Å; M84-M87 HydrophobicContact SD-SD 3.98Å; T85-M87 PolarHBondContact O-N 2.77Å; M87-D91 HydrophobicContact CE-CB 3.65Å; M87-D91 HydrophobicContact SD-CB 4.37Å; M87-V121 HydrophobicContact CB-CG2 4.22Å; M87-V121 HydrophobicContact CE-CG2 3.63Å
88D96.8Very high97.8Very high77 Ų7730 Ų3041%0.41217%0.168SC..  trans-128.6154.4-179.8-179.1-89.7000110.3V90 D91 V121D88-V90 HydrophobicContact CB-CG1 4.16Å; D88-V90 PolarHBondContact O-N 2.98Å; D88-V90 WeakPolarHBondContact OD1-CB 3.36Å; D88-V90 WeakPolarHBondContact OD1-CG1 3.36Å; D88-V90 PolarHBondContact OD1-N 2.81Å; D88-D91 PolarHBondContact N-OD2 2.75Å; D88-D91 WeakPolarHBondContact O-CA 3.3Å; D88-D91 VanDerWaalsContact O-CB 3.25Å; D88-D91 WeakPolarHBondContact O-CB 3.38Å; D88-D91 PolarHBondContact O-N 2.83Å; D88-V121 VanDerWaalsContact C-CG1 3.46Å; D88-V121 WeakPolarHBondContact O-CB 3.33Å
89P97.5Very high97.7Very high49 Ų4928 Ų2832%0.31816%0.156SC..G310 helixtrans-48.7-32.9174.4-32.138.5000114.9D91 T92 V121P89-D91 PolarHBondContact O-N 3.13Å; P89-T92 WeakPolarHBondContact O-CB 3.48Å; P89-T92 PolarHBondContact O-N 3.06Å; P89-T92 VanDerWaalsContact O-N 3.13Å; P89-T92 PolarHBondContact O-OG1 2.85Å; P89-T92 VanDerWaalsContact O-OG1 3.09Å; P89-V121 WeakPolarHBondContact CA-O 3.38Å
90V95.8Very high97.2Very high80 Ų8025.7 Ų25.749%0.48515%0.145SC..G310 helixtrans-65-18.217681.20000113.6D88 T92D88-V90 HydrophobicContact CB-CG1 4.16Å; D88-V90 PolarHBondContact O-N 2.98Å; D88-V90 WeakPolarHBondContact OD1-CB 3.36Å; D88-V90 WeakPolarHBondContact OD1-CG1 3.36Å; D88-V90 PolarHBondContact OD1-N 2.81Å; V90-T92 VanDerWaalsContact C-N 3.27Å
91D97Very high96.5Very high0 Ų028.6 Ų28.60%016%0.157CC..G310 helixtrans-83-2.9177.3-58-46.4000113R40 R68 M84 M87 D88 P89 A93 Y95R40-D91 IonicContact CZ-OD1 3.44Å; R40-D91 IonicContact NH1-OD1 2.71Å; R40-D91 PolarHBondContact NH1-OD1 3.18Å; R40-D91 IonicContact NH2-OD1 3.21Å; R68-D91 IonicContact CZ-OD1 2.72Å; R68-D91 IonicContact CZ-OD2 3.82Å; R68-D91 IonicContact NH1-OD1 2.8Å; R68-D91 IonicContact NH1-OD2 3.89Å; R68-D91 PolarHBondContact NH1-OD2 3.38Å; R68-D91 IonicContact NH2-OD1 3.78Å; R68-D91 PolarHBondContact NH2-OD1 2.9Å; R68-D91 IonicContact NH2-OD2 3.2Å; R68-D91 PolarHBondContact NH2-OD2 3.41Å; M84-D91 HydrophobicContact CE-CB 4.28Å; M84-D91 VanDerWaalsContact CE-OD1 3.22Å; M84-D91 WeakPolarHBondContact CE-OD1 3.45Å; M87-D91 HydrophobicContact CE-CB 3.65Å; M87-D91 HydrophobicContact SD-CB 4.37Å; D88-D91 PolarHBondContact N-OD2 2.75Å; D88-D91 WeakPolarHBondContact O-CA 3.3Å; D88-D91 VanDerWaalsContact O-CB 3.25Å; D88-D91 WeakPolarHBondContact O-CB 3.38Å; D88-D91 PolarHBondContact O-N 2.83Å; P89-D91 PolarHBondContact O-N 3.13Å; D91-A93 PolarHBondContact O-N 2.84Å; D91-A93 VanDerWaalsContact O-N 3.11Å; D91-Y95 PolarHBondContact O-OH 2.88Å
92T98.4Very high95.3Very high29 Ų2930 Ų3018%0.17816%0.164CC..  trans-58.1116.8170.4-65.40000110.2P43 P89 V90 V119 T120 V121P43-T92 VanDerWaalsContact CD-O 3.23Å; P43-T92 WeakPolarHBondContact CD-O 3.41Å; P43-T92 HydrophobicContact CG-CG2 4.48Å; P89-T92 WeakPolarHBondContact O-CB 3.48Å; P89-T92 PolarHBondContact O-N 3.06Å; P89-T92 VanDerWaalsContact O-N 3.13Å; P89-T92 PolarHBondContact O-OG1 2.85Å; P89-T92 VanDerWaalsContact O-OG1 3.09Å; V90-T92 VanDerWaalsContact C-N 3.27Å; T92-V119 WeakPolarHBondContact CA-O 3.26Å; T92-T120 HydrophobicContact CG2-CG2 4.46Å; T92-V121 PolarHBondContact OG1-N 2.93Å; T92-V121 PolarHBondContact OG1-O 3.07Å
93A98.4Very high93.9Very high0 Ų035.7 Ų35.70%019%0.186CC..EExtended strand (participates in β ladder)trans-164.1162.9-174.800000111.6R40 Q41 P42 D91 Y95 V119R40-A93 HydrophobicContact CB-CB 3.88Å; R40-A93 HydrophobicContact CG-CB 4.31Å; Q41-A93 WeakPolarHBondContact O-CA 3.42Å; Q41-A93 WeakPolarHBondContact O-CB 3.35Å; P42-A93 HydrophobicContact CG-CB 4.38Å; D91-A93 PolarHBondContact O-N 2.84Å; D91-A93 VanDerWaalsContact O-N 3.11Å; A93-Y95 HydrophobicContact CB-CD2 4.22Å; A93-Y95 HydrophobicContact CB-CE2 3.81Å; A93-Y95 VanDerWaalsContact O-CD2 3.3Å; A93-Y95 WeakPolarHBondContact O-CD2 3.23Å; A93-V119 PolarHBondContact N-O 2.87Å; A93-V119 VanDerWaalsContact N-O 3.15Å; A93-V119 PolarHBondContact O-N 2.83Å
94T98.7Very high92.5Very high36 Ų3636.3 Ų36.322%0.22120%0.199CC..EExtended strand (participates in β ladder)trans-83.5125.2159.7-51.70000108.8R40 Q41 Y96 T117R40-T94 CarbonylContact C-O 3.57Å; R40-T94 VanDerWaalsContact CA-O 3.27Å; R40-T94 WeakPolarHBondContact CA-O 3.37Å; Q41-T94 PolarHBondContact N-O 3.21Å; Q41-T94 PolarHBondContact O-N 2.97Å; T94-Y96 HydrophobicContact CG2-CD2 4.43Å; T94-Y96 HydrophobicContact CG2-CE1 3.83Å; T94-Y96 HydrophobicContact CG2-CE2 3.68Å; T94-Y96 VanDerWaalsContact CG2-OH 3.27Å; T94-Y96 WeakPolarHBondContact CG2-OH 3.45Å; T94-Y96 WeakPolarHBondContact O-CE2 3.19Å; T94-T117 CarbonylContact C-O 3.47Å; T94-T117 WeakPolarHBondContact CA-O 3.05Å
95Y98.6Very high90.7Very high0 Ų044.5 Ų44.50%024%0.244CC..EExtended strand (participates in β ladder)trans-103.3129.4-179.7-71.6-104.7000109.8L18 L20 I39 R40 L50 L82 M84 D91 A93 G116 T117 V119L18-Y95 HydrophobicContact CD2-CE1 4.19Å; L18-Y95 HydrophobicContact CD2-CE2 4.29Å; L20-Y95 VanDerWaalsContact CD1-CB 3.4Å; L20-Y95 HydrophobicContact CD1-CD1 3.68Å; L20-Y95 HydrophobicContact CD1-CD2 4.16Å; L20-Y95 HydrophobicContact CD1-CE1 4.44Å; L20-Y95 HydrophobicContact CD1-CG 3.49Å; L20-Y95 VanDerWaalsContact CD1-CG 3.49Å; I39-Y95 CarbonylContact O-C 3.52Å; I39-Y95 WeakPolarHBondContact O-CA 3.49Å; R40-Y95 HydrophobicContact CB-CD1 3.86Å; R40-Y95 HydrophobicContact CB-CE1 3.93Å; R40-Y95 HydrophobicContact CB-CG 4.19Å; L50-Y95 HydrophobicContact CD1-CD1 3.8Å; L50-Y95 HydrophobicContact CD1-CE1 3.64Å; L82-Y95 HydrophobicContact CD2-CD1 4.24Å; L82-Y95 HydrophobicContact CD2-CE1 4.43Å; M84-Y95 HydrophobicContact SD-CE1 4.46Å; D91-Y95 PolarHBondContact O-OH 2.88Å; A93-Y95 HydrophobicContact CB-CD2 4.22Å; A93-Y95 HydrophobicContact CB-CE2 3.81Å; A93-Y95 VanDerWaalsContact O-CD2 3.3Å; A93-Y95 WeakPolarHBondContact O-CD2 3.23Å; Y95-G116 CarbonylContact O-C 3.46Å; Y95-G116 WeakPolarHBondContact O-CA 3.41Å; Y95-T117 PolarHBondContact N-O 3.31Å; Y95-T117 PolarHBondContact O-N 2.93Å; Y95-V119 HydrophobicContact CD2-CB 3.99Å; Y95-V119 HydrophobicContact CD2-CG2 3.77Å; Y95-V119 HydrophobicContact CE2-CB 3.84Å; Y95-V119 HydrophobicContact CE2-CG2 4.06Å
96Y98.6Very high89Confident39 Ų3952.4 Ų52.415%0.15327%0.27CS..EExtended strand (participates in β ladder)trans-119.1143.6-177.8-55.1-89.8000109.8E6 W38 I39 Q41 L47 T94 W113 Q115 G116E6-Y96 WeakPolarHBondContact OE1-CA 3.37Å; W38-Y96 WeakPolarHBondContact CA-O 3.22Å; W38-Y96 VanDerWaalsContact CE3-O 3.26Å; I39-Y96 PolarHBondContact N-O 3.06Å; I39-Y96 PolarHBondContact O-N 2.8Å; Q41-Y96 HydrophobicContact CB-CE2 3.9Å; L47-Y96 HydrophobicContact CD2-CD2 4.21Å; L47-Y96 HydrophobicContact CD2-CE2 4.2Å; T94-Y96 HydrophobicContact CG2-CD2 4.43Å; T94-Y96 HydrophobicContact CG2-CE1 3.83Å; T94-Y96 HydrophobicContact CG2-CE2 3.68Å; T94-Y96 VanDerWaalsContact CG2-OH 3.27Å; T94-Y96 WeakPolarHBondContact CG2-OH 3.45Å; T94-Y96 WeakPolarHBondContact O-CE2 3.19Å; Y96-W113 HydrophobicContact CG-CE3 4.2Å; Y96-W113 HydrophobicContact CG-CZ3 4.28Å; Y96-Q115 WeakPolarHBondContact CE1-O 3.12Å; Y96-G116 VanDerWaalsContact CD1-CA 3.4Å
97C97.4Very high87.4Confident0 Ų049 Ų490%026%0.259CS..EExtended strand (participates in β ladder)trans-103.6141.4158.861.90000110.6L4 E6 C22 V36 S37 W38 G114L4-C97 HydrophobicContact CD2-CB 4.42Å; E6-C97 HydrophobicContact CG-CB 4.37Å; E6-C97 PolarHBondContact OE1-N 3.06Å; E6-C97 PolarHBondContact OE1-SG 2.87Å; C22-C97 HydrophobicContact CB-CB 3.41Å; C22-C97 VanDerWaalsContact CB-CB 3.41Å; C22-C97 WeakPolarHBondContact CB-SG 3.21Å; C22-C97 WeakPolarHBondContact SG-CB 3.41Å; C22-C97 CovalentContact SG-SG 2.03Å; C22-C97 PolarHBondContact SG-SG 3.45Å; V36-C97 HydrophobicContact CG1-CB 4.25Å; S37-C97 CarbonylContact O-C 3.58Å; S37-C97 VanDerWaalsContact O-CA 3.24Å; S37-C97 WeakPolarHBondContact O-CA 3.42Å; W38-C97 HydrophobicContact CD2-CB 4.3Å; W38-C97 HydrophobicContact CE3-CB 4.38Å; W38-C97 HydrophobicContact CH2-CB 4.44Å; W38-C97 HydrophobicContact CZ2-CB 4.38Å; W38-C97 HydrophobicContact CZ3-CB 4.43Å; C97-G114 PolarHBondContact O-N 3.12Å
98A97.4Very high86Confident0 Ų053.2 Ų53.20%028%0.277CS..EExtended strand (participates in β ladder)trans-131.4141.4178.800000110.5V36 S37 I39 F110 Y112 W113V36-A98 WeakPolarHBondContact CA-O 3.17Å; S37-A98 PolarHBondContact N-O 3.47Å; S37-A98 PolarHBondContact O-N 3.05Å; I39-A98 HydrophobicContact CD1-CB 3.74Å; A98-F110 HydrophobicContact CB-CB 4.32Å; A98-F110 HydrophobicContact CB-CD1 3.72Å; A98-F110 HydrophobicContact CB-CE1 4.45Å; A98-F110 HydrophobicContact CB-CG 4.3Å; A98-Y112 CarbonylContact C-O 3.58Å; A98-Y112 WeakPolarHBondContact CA-O 3.25Å; A98-W113 HydrophobicContact CB-CD2 3.82Å; A98-W113 HydrophobicContact CB-CE3 4.07Å; A98-W113 HydrophobicContact CB-CG 4.21Å; A98-W113 HydrophobicContact CB-CH2 4.48Å; A98-W113 HydrophobicContact CB-CZ2 4.25Å; A98-W113 HydrophobicContact CB-CZ3 4.4Å
99R95.3Very high85.1Confident19 Ų1951.9 Ų51.97%0.07227%0.273CS..EExtended strand (participates in β ladder)trans-76.7135.2168.7-170.1-164.679.2-179.33.1108.6L4 F27 M34 D111 Y112L4-R99 HydrophobicContact CD1-CB 4.47Å; L4-R99 HydrophobicContact CD2-CB 4.48Å; F27-R99 HydrophobicContact CD1-CG 4.43Å; F27-R99 HydrophobicContact CD2-CG 4.21Å; F27-R99 HydrophobicContact CE1-CB 4.34Å; F27-R99 HydrophobicContact CE1-CG 4.21Å; F27-R99 HydrophobicContact CE2-CG 4Å; F27-R99 HydrophobicContact CG-CG 4.42Å; F27-R99 HydrophobicContact CZ-CB 4.23Å; F27-R99 HydrophobicContact CZ-CG 3.99Å; M34-R99 HydrophobicContact SD-CG 3.8Å; R99-D111 IonicContact CZ-OD2 3.62Å; R99-D111 IonicContact NH2-OD2 2.96Å; R99-D111 PolarHBondContact NH2-OD2 3.41Å; R99-D111 PolarHBondContact O-N 3.17Å; R99-Y112 PolarHBondContact N-O 3.05Å
100T87.7Confident84.5Confident0 Ų053.2 Ų53.20%027%0.274CS..EExtended strand (participates in β ladder)trans-125.5148.1175.3-49.70000108.8C35 S37 L52 F108 F110C35-T100 PolarHBondContact N-O 2.85Å; C35-T100 PolarHBondContact O-N 3.08Å; C35-T100 VanDerWaalsContact O-O 3.07Å; S37-T100 PolarHBondContact OG-OG1 2.82Å; L52-T100 HydrophobicContact CD1-CG2 4.39Å; T100-F108 HydrophobicContact CG2-CB 3.34Å; T100-F108 HydrophobicContact CG2-CD1 3.46Å; T100-F108 VanDerWaalsContact CG2-CD1 3.46Å; T100-F108 HydrophobicContact CG2-CG 3.8Å; T100-F110 HydrophobicContact CG2-CE1 4.42Å; T100-F110 VanDerWaalsContact OG1-CD1 3.22Å; T100-F110 WeakPolarHBondContact OG1-CD1 3.1Å; T100-F110 WeakPolarHBondContact OG1-CE1 3.24Å
101K83.3Confident84.1Confident61 Ų6152.8 Ų52.827%0.26527%0.269SS..EExtended strand (participates in β ladder)trans-115.7126.6167.4-73.4178172.5-174.70109G33 M34 Y103 P109G33-K101 CarbonylContact O-C 3.55Å; G33-K101 VanDerWaalsContact O-CA 3.25Å; G33-K101 WeakPolarHBondContact O-CA 3.26Å; M34-K101 HydrophobicContact CE-CG 4.5Å; M34-K101 HydrophobicContact SD-CG 4.16Å; K101-Y103 HydrophobicContact CB-CD2 4.03Å; K101-Y103 HydrophobicContact CB-CE2 3.52Å; K101-Y103 HydrophobicContact CD-CE2 4.16Å; K101-Y103 WeakPolarHBondContact CD-OH 3.43Å; K101-Y103 WeakPolarHBondContact O-CD2 3.47Å; K101-Y103 PolarHBondContact O-N 2.96Å; K101-P109 WeakPolarHBondContact O-CD 3.42Å
102D73.8Confident84Confident58 Ų5857.6 Ų57.631%0.3129%0.287SS..  trans-75.1113.9167.9-169.1-1.6000108.7G33 G104 F108G33-D102 PolarHBondContact O-N 2.74Å; D102-G104 WeakPolarHBondContact OD1-CA 3.16Å; D102-G104 PolarHBondContact OD1-N 2.78Å; D102-F108 HydrophobicContact CB-CD1 4.33Å; D102-F108 HydrophobicContact CB-CE1 3.75Å
103Y68.8Low83.9Confident119 Ų11960.5 Ų60.547%0.46730%0.295SS..  trans-103.115.3173.1-68.7-75.8000111.8K101 D105 P109K101-Y103 HydrophobicContact CB-CD2 4.03Å; K101-Y103 HydrophobicContact CB-CE2 3.52Å; K101-Y103 HydrophobicContact CD-CE2 4.16Å; K101-Y103 WeakPolarHBondContact CD-OH 3.43Å; K101-Y103 WeakPolarHBondContact O-CD2 3.47Å; K101-Y103 PolarHBondContact O-N 2.96Å; Y103-D105 PolarHBondContact O-N 3.11Å; Y103-P109 HydrophobicContact CD2-CG 3.72Å; Y103-P109 HydrophobicContact CE2-CG 3.51Å
104G69.5Low83.9Confident47 Ų4760.9 Ų60.949%0.48530%0.299SS..G310 helixtrans70.1-124.1-172.300000111.3D102 Y106 G107D102-G104 WeakPolarHBondContact OD1-CA 3.16Å; D102-G104 PolarHBondContact OD1-N 2.78Å; G104-Y106 PolarHBondContact O-N 3.23Å; G104-G107 PolarHBondContact O-N 3.33Å
105D59.8Low83.8Confident173 Ų17367.5 Ų67.593%0.92533%0.327SS*.G310 helixtrans-60.5-10.1-174.6-72.1-30.7000115.2Y103Y103-D105 PolarHBondContact O-N 3.11Å
106Y61.9Low83.8Confident209 Ų20968.5 Ų68.582%0.8234%0.338SS*.G310 helixtrans-94.4-2.1-176.6-59.4-79000114.5G104G104-Y106 PolarHBondContact O-N 3.23Å
107G63.2Low83.7Confident30 Ų3067.8 Ų67.831%0.30934%0.338SS..  trans85.6-170.2175.300000115.2G104 P109G104-G107 PolarHBondContact O-N 3.33Å; G107-P109 WeakPolarHBondContact O-CD 3.41Å
108F68.1Low83.8Confident92 Ų9272.3 Ų72.340%0.40436%0.361SS..  trans-111.178-168.6-75.3-65.8000111.7L52 T100 D102 F110L52-F108 HydrophobicContact CD1-CD1 4.03Å; L52-F108 HydrophobicContact CD1-CE1 4.05Å; L52-F108 HydrophobicContact CD1-CG 4.47Å; T100-F108 HydrophobicContact CG2-CB 3.34Å; T100-F108 HydrophobicContact CG2-CD1 3.46Å; T100-F108 VanDerWaalsContact CG2-CD1 3.46Å; T100-F108 HydrophobicContact CG2-CG 3.8Å; D102-F108 HydrophobicContact CB-CD1 4.33Å; D102-F108 HydrophobicContact CB-CE1 3.75Å; F108-F110 PolarHBondContact O-N 3.27Å
109P78.4Confident83.9Confident49 Ų4972.3 Ų72.332%0.31836%0.361SS..  trans-68.2132.6177.728.2-35.2000111.4K101 Y103 G107 D111K101-P109 WeakPolarHBondContact O-CD 3.42Å; Y103-P109 HydrophobicContact CD2-CG 3.72Å; Y103-P109 HydrophobicContact CE2-CG 3.51Å; G107-P109 WeakPolarHBondContact O-CD 3.41Å; P109-D111 PolarHBondContact O-N 2.97Å
110F83.6Confident84Confident76 Ų7674 Ų7433%0.33337%0.373SS..EExtended strand (participates in β ladder)trans-89.190.1174-60.6-64.4000110.6I39 W49 A98 T100 F108 W113I39-F110 HydrophobicContact CD1-CE1 4.29Å; W49-F110 AromaticContact CD1-CZ 3.99Å; A98-F110 HydrophobicContact CB-CB 4.32Å; A98-F110 HydrophobicContact CB-CD1 3.72Å; A98-F110 HydrophobicContact CB-CE1 4.45Å; A98-F110 HydrophobicContact CB-CG 4.3Å; T100-F110 HydrophobicContact CG2-CE1 4.42Å; T100-F110 VanDerWaalsContact OG1-CD1 3.22Å; T100-F110 WeakPolarHBondContact OG1-CD1 3.1Å; T100-F110 WeakPolarHBondContact OG1-CE1 3.24Å; F108-F110 PolarHBondContact O-N 3.27Å; F110-W113 HydrophobicContact CB-CZ2 3.66Å; F110-W113 AromaticContact CD2-CZ2 3.9Å; F110-W113 HydrophobicContact CD2-CZ2 3.9Å; F110-W113 AromaticContact CG-CZ2 3.79Å; F110-W113 HydrophobicContact CG-CZ2 3.79Å; F110-W113 PolarHBondContact O-NE1 3.24Å
111D87.7Confident84.5Confident72 Ų7274.2 Ų74.239%0.38538%0.375SS..EExtended strand (participates in β ladder)trans-83-27.5-173.1-57.7-28.1000113.8R99 P109R99-D111 IonicContact CZ-OD2 3.62Å; R99-D111 IonicContact NH2-OD2 2.96Å; R99-D111 PolarHBondContact NH2-OD2 3.41Å; R99-D111 PolarHBondContact O-N 3.17Å; P109-D111 PolarHBondContact O-N 2.97Å
112Y94.6Very high85.1Confident100 Ų10073.9 Ų73.939%0.39238%0.379SS..EExtended strand (participates in β ladder)trans-138.8136.5-178.1-66.5-89.8000110.7V2 A98 R99V2-Y112 HydrophobicContact CB-CD1 3.69Å; V2-Y112 HydrophobicContact CB-CD2 4.27Å; V2-Y112 HydrophobicContact CB-CE1 3.71Å; V2-Y112 HydrophobicContact CB-CE2 4.27Å; V2-Y112 HydrophobicContact CB-CG 3.98Å; V2-Y112 HydrophobicContact CG1-CD1 3.68Å; V2-Y112 HydrophobicContact CG1-CD2 3.89Å; V2-Y112 HydrophobicContact CG1-CE1 4.2Å; V2-Y112 HydrophobicContact CG1-CE2 4.38Å; V2-Y112 HydrophobicContact CG1-CG 3.5Å; V2-Y112 HydrophobicContact CG2-CD2 4.43Å; V2-Y112 HydrophobicContact CG2-CE1 4.24Å; V2-Y112 HydrophobicContact CG2-CE2 4.12Å; A98-Y112 CarbonylContact C-O 3.58Å; A98-Y112 WeakPolarHBondContact CA-O 3.25Å; R99-Y112 PolarHBondContact N-O 3.05Å
113W97.3Very high85.9Confident91 Ų9178.9 Ų78.935%0.34542%0.418SS..EExtended strand (participates in β ladder)trans-122.7146.8-178.3-68.971.7000110.3I39 L47 Y96 A98 F110I39-W113 HydrophobicContact CB-CH2 4.21Å; I39-W113 HydrophobicContact CB-CZ3 4Å; I39-W113 HydrophobicContact CD1-CH2 3.82Å; I39-W113 HydrophobicContact CD1-CZ3 3.83Å; I39-W113 HydrophobicContact CG1-CH2 3.92Å; I39-W113 HydrophobicContact CG1-CZ3 4.1Å; I39-W113 HydrophobicContact CG2-CH2 4.19Å; I39-W113 HydrophobicContact CG2-CZ3 4.21Å; L47-W113 HydrophobicContact CD1-CH2 4.14Å; Y96-W113 HydrophobicContact CG-CE3 4.2Å; Y96-W113 HydrophobicContact CG-CZ3 4.28Å; A98-W113 HydrophobicContact CB-CD2 3.82Å; A98-W113 HydrophobicContact CB-CE3 4.07Å; A98-W113 HydrophobicContact CB-CG 4.21Å; A98-W113 HydrophobicContact CB-CH2 4.48Å; A98-W113 HydrophobicContact CB-CZ2 4.25Å; A98-W113 HydrophobicContact CB-CZ3 4.4Å; F110-W113 HydrophobicContact CB-CZ2 3.66Å; F110-W113 AromaticContact CD2-CZ2 3.9Å; F110-W113 HydrophobicContact CD2-CZ2 3.9Å; F110-W113 AromaticContact CG-CZ2 3.79Å; F110-W113 HydrophobicContact CG-CZ2 3.79Å; F110-W113 PolarHBondContact O-NE1 3.24Å
114G97.8Very high86.8Confident7 Ų776.9 Ų76.97%0.07242%0.416CS..  trans-74.2172.4161.100000111.3L4 E6 C97 G116L4-G114 WeakPolarHBondContact O-CA 3.3Å; E6-G114 WeakPolarHBondContact OE1-CA 3.35Å; C97-G114 PolarHBondContact O-N 3.12Å; G114-G116 PolarHBondContact O-N 3.41Å
115Q96.9Very high87.7Confident175 Ų17578.4 Ų78.482%0.81841%0.412SS*.  trans-75.6-16.9-179.3-65.1-62.7-66.400112E6 Y96E6-Q115 PolarHBondContact OE2-N 3.04Å; Y96-Q115 WeakPolarHBondContact CE1-O 3.12Å
116G97.9Very high89.3Confident21 Ų2173.2 Ų73.222%0.21638%0.384CS..  trans86.6157.7-17700000113E6 Y95 Y96 G114E6-G116 PolarHBondContact OE1-N 3.36Å; E6-G116 PolarHBondContact OE2-N 3.27Å; Y95-G116 CarbonylContact O-C 3.46Å; Y95-G116 WeakPolarHBondContact O-CA 3.41Å; Y96-G116 VanDerWaalsContact CD1-CA 3.4Å; G114-G116 PolarHBondContact O-N 3.41Å
117T98.4Very high90.9Very high25 Ų2565.2 Ų65.215%0.15336%0.358CS..EExtended strand (participates in β ladder)trans-127.3127.5173.9-174.20000109.9E6 L20 T94 Y95E6-T117 HydrophobicContact CB-CG2 3.74Å; L20-T117 HydrophobicContact CD1-CG2 4.13Å; L20-T117 HydrophobicContact CD2-CG2 3.91Å; T94-T117 CarbonylContact C-O 3.47Å; T94-T117 WeakPolarHBondContact CA-O 3.05Å; Y95-T117 PolarHBondContact N-O 3.31Å; Y95-T117 PolarHBondContact O-N 2.93Å
118L98.5Very high92.6Very high95 Ų9567.4 Ų67.450%0.49736%0.361SS..EExtended strand (participates in β ladder)trans-75.9126.317417862.4000109.4
119V98.6Very high94.2Very high0 Ų065.7 Ų65.70%036%0.358CS..EExtended strand (participates in β ladder)trans-116.4127.2169.2-176.90000108.2V12 L18 L20 T92 A93 Y95V12-V119 HydrophobicContact CG2-CG1 4.12Å; L18-V119 HydrophobicContact CD1-CG1 3.98Å; L18-V119 HydrophobicContact CD1-CG2 4.09Å; L18-V119 HydrophobicContact CD2-CG1 4.15Å; L18-V119 HydrophobicContact CD2-CG2 4.22Å; L20-V119 HydrophobicContact CD1-CG2 4.33Å; L20-V119 HydrophobicContact CD2-CG2 4.01Å; T92-V119 WeakPolarHBondContact CA-O 3.26Å; A93-V119 PolarHBondContact N-O 2.87Å; A93-V119 VanDerWaalsContact N-O 3.15Å; A93-V119 PolarHBondContact O-N 2.83Å; Y95-V119 HydrophobicContact CD2-CB 3.99Å; Y95-V119 HydrophobicContact CD2-CG2 3.77Å; Y95-V119 HydrophobicContact CE2-CB 3.84Å; Y95-V119 HydrophobicContact CE2-CG2 4.06Å
120T98.4Very high95.4Very high53 Ų5366.9 Ų66.933%0.32536%0.361SS..BIsolated β-bridgetrans-107135.6176.6-53.40000110.3A10 L11 V12 T92A10-T120 PolarHBondContact O-N 2.76Å; L11-T120 WeakPolarHBondContact CA-O 3.35Å; L11-T120 HydrophobicContact CD1-CG2 4.14Å; V12-T120 PolarHBondContact N-O 2.58Å; T92-T120 HydrophobicContact CG2-CG2 4.46Å
121V98Very high96.3Very high5 Ų566.2 Ų66.23%0.0336%0.363CS..  trans-120107.8170.5-174.10000107.9V12 P14 M87 D88 P89 T92V12-V121 WeakPolarHBondContact O-CA 3.31Å; P14-V121 HydrophobicContact CG-CG1 4.08Å; M87-V121 HydrophobicContact CB-CG2 4.22Å; M87-V121 HydrophobicContact CE-CG2 3.63Å; D88-V121 VanDerWaalsContact C-CG1 3.46Å; D88-V121 WeakPolarHBondContact O-CB 3.33Å; P89-V121 WeakPolarHBondContact CA-O 3.38Å; T92-V121 PolarHBondContact OG1-N 2.93Å; T92-V121 PolarHBondContact OG1-O 3.07Å
122P96.2Very high97Very high54 Ų5465.8 Ų65.835%0.35136%0.362SS..  trans-74.6153.8-178.531.8-32.6000110.7L11 V12 P14L11-P122 HydrophobicContact CD1-CG 4.19Å; V12-P122 WeakPolarHBondContact O-CD 3.38Å; P14-P122 WeakPolarHBondContact CD-O 3.49Å; P14-P122 WeakPolarHBondContact CG-O 3.38Å
123S91.4Very high97.2Very high163 Ų16362.6 Ų62.6100%1.1436%0.359SS*.  trans-68.80168.959.10000112.4

Retrieved 123 of 123 residues in 109.1 ms (Link to these results)

U.S. Privacy Notice - Disclaimer / Registrations / Copyright Statement - Linking Policy - Notice of Privacy Practices (HIPAA) - Notice of Non‑Discrimination
© Copyright 2026 St. Jude Children's Research Hospital, a not-for-profit, section 501(c)(3).