A0A075B636_MOUSE Loading...

T cell receptor alpha variable 14N-3

AlphaFold DB , UniProt , Accession A0A075B636, Species MOUSE (Mus musculus, Mouse), Gene Trav14n-3, Length 93 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
1Q55Low84.1Confident210 Ų210111.4 Ų111.498%0.98157%0.569SS**  0142.50-79.5174.8-28.800108.1Q3Q1-Q3 PolarHBondContact O-N 3.1Å
2Q72.8Confident85.1Confident152 Ų152113 Ų11371%0.7159%0.588SS**  trans-71.4113.6174-80.9172.9-14.100108.8V4Q2-V4 PolarHBondContact O-N 3.11Å
3Q88.9Confident85.9Confident90 Ų90108 Ų10842%0.42157%0.566SS.*SBendtrans-80.4-6.5-177.7-63.9-174.9-50.500113.3Q1 Y25 E26 F30Q1-Q3 PolarHBondContact O-N 3.1Å; Q3-Y25 CarbonylContact O-C 3.51Å; Q3-Y25 WeakPolarHBondContact O-CA 3.42Å; Q3-Y25 WeakPolarHBondContact O-CB 3.39Å; Q3-E26 PolarHBondContact O-N 2.84Å; Q3-F30 HydrophobicContact CB-CE2 3.87Å; Q3-F30 HydrophobicContact CB-CZ 4.1Å; Q3-F30 VanDerWaalsContact OE1-CZ 3.26Å
4V93.8Very high86.7Confident36 Ų36114.3 Ų114.322%0.21858%0.578CS.*EExtended strand (participates in β ladder)trans-134.7134.4177.3-177.10000108.2Q2 C23 S24 F30 C90 A92Q2-V4 PolarHBondContact O-N 3.11Å; V4-C23 WeakPolarHBondContact CG1-SG 3.22Å; V4-S24 CarbonylContact C-O 3.57Å; V4-S24 VanDerWaalsContact CA-O 3.31Å; V4-S24 WeakPolarHBondContact CA-O 3.38Å; V4-F30 HydrophobicContact CG2-CE2 4.33Å; V4-C90 HydrophobicContact CG1-CB 4.39Å; V4-A92 HydrophobicContact CG2-CB 3.66Å
5R94.9Very high87.4Confident129 Ų129116.5 Ų116.549%0.48759%0.586SS.*EExtended strand (participates in β ladder)trans-135.7135.2-176.8-56.5-175.9-174.1-149.85.7110.5C23 S24 E26R5-C23 CarbonylContact O-C 3.58Å; R5-C23 VanDerWaalsContact O-CA 3.3Å; R5-C23 WeakPolarHBondContact O-CA 3.47Å; R5-S24 PolarHBondContact N-O 3.48Å; R5-S24 PolarHBondContact O-N 2.98Å; R5-E26 IonicContact CZ-OE1 2.74Å; R5-E26 IonicContact NE-OE1 2.98Å; R5-E26 PolarHBondContact NE-OE1 3.08Å; R5-E26 IonicContact NH2-OE1 3.19Å; R5-E26 PolarHBondContact NH2-OE1 2.73Å
6Q93.9Very high88.1Confident76 Ų76111.8 Ų111.836%0.35558%0.576SS.*EExtended strand (participates in β ladder)trans-107.7138.9172.9-72.2177.9-11200110N22 C23 Y88 C90Q6-N22 WeakPolarHBondContact CA-O 3.32Å; Q6-C23 HydrophobicContact CG-CB 4.33Å; Q6-Y88 PolarHBondContact NE2-O 2.92Å; Q6-C90 HydrophobicContact CG-CB 3.9Å
7S81.7Confident88.7Confident80 Ų80110.9 Ų110.956%0.55957%0.568SS**SBendtrans-76.4-31.9-17062.70000114.3N22S7-N22 PolarHBondContact N-O 3.34Å
8S77.4Confident89.2Confident59 Ų59108.7 Ų108.741%0.41356%0.561SS.*  trans-118.5125.4-168.4-53.50000110.3S10S8-S10 VanDerWaalsContact C-N 3.31Å
9Q81.6Confident89.6Confident213 Ų213103.4 Ų103.4100%0.99554%0.535SS*.SBendtrans-72.5-29172.4-67.4-177.40.100111.9
10S91Very high90Very high100 Ų100101.8 Ų101.870%0.69953%0.526SS*.  trans-150147.4178.1-1740000109.7S8S8-S10 VanDerWaalsContact C-N 3.31Å
11L94.3Very high90.3Very high80 Ų8098.1 Ų98.142%0.41951%0.508SS..  trans-136.3128.3176177.765.7000108A19 L21L11-A19 HydrophobicContact CD2-CB 3.93Å; L11-L21 HydrophobicContact CD2-CD2 4.34Å; L11-L21 HydrophobicContact CD2-CG 4.44Å
12T95.5Very high92.3Very high131 Ų13191.7 Ų91.780%0.80448%0.48SS*.  trans-113.2131.3170.4-54.10000108
13V95.6Very high93.4Very high48 Ų4884.8 Ų84.829%0.29145%0.448SS..  trans-135.3145.5-176.463.40000108.3E17 A19V13-E17 HydrophobicContact CG2-CB 3.6Å; V13-A19 HydrophobicContact CB-CB 4.33Å; V13-A19 HydrophobicContact CG1-CB 4.1Å; V13-A19 HydrophobicContact CG2-CB 4.27Å
14W97.2Very high93.8Very high196 Ų19682.8 Ų82.874%0.74244%0.444SS*.  trans-80.1154.5174.2-61.1104.4000111.2G16 E17W14-G16 PolarHBondContact O-N 2.87Å; W14-E17 HydrophobicContact CB-CG 4.01Å; W14-E17 WeakPolarHBondContact CB-OE2 3.4Å; W14-E17 VanDerWaalsContact CD1-OE2 3.29Å; W14-E17 PolarHBondContact N-OE2 3.45Å; W14-E17 VanDerWaalsContact N-OE2 3.1Å; W14-E17 WeakPolarHBondContact O-CB 3.29Å; W14-E17 PolarHBondContact O-N 2.91Å; W14-E17 VanDerWaalsContact O-N 3.11Å
15E97.6Very high93.8Very high148 Ų14881.6 Ų81.669%0.69244%0.436SS*.THydrogen-bonded Turntrans-56.2136.1172.4-173.3177.118000110.4E17 S80E15-E17 VanDerWaalsContact C-N 3.25Å; E15-E17 PolarHBondContact O-N 3.44Å; E15-S80 CarbonylContact C-O 3.6Å; E15-S80 VanDerWaalsContact CA-O 3.29Å; E15-S80 WeakPolarHBondContact CA-O 3.48Å; E15-S80 WeakPolarHBondContact CG-O 3.29Å
16G97.8Very high93.9Very high41 Ų4178.7 Ų78.742%0.42343%0.428SS..THydrogen-bonded Turntrans82.3-14.9-176.700000115.2W14 S80W14-G16 PolarHBondContact O-N 2.87Å; G16-S80 PolarHBondContact N-O 3.42Å
17E98.1Very high93.9Very high97 Ų9777.4 Ų77.445%0.45342%0.423SS..SBendtrans-78.1169.8174.5-67.5-172.3146.100112.3V13 W14 E15 S80V13-E17 HydrophobicContact CG2-CB 3.6Å; W14-E17 HydrophobicContact CB-CG 4.01Å; W14-E17 WeakPolarHBondContact CB-OE2 3.4Å; W14-E17 VanDerWaalsContact CD1-OE2 3.29Å; W14-E17 PolarHBondContact N-OE2 3.45Å; W14-E17 VanDerWaalsContact N-OE2 3.1Å; W14-E17 WeakPolarHBondContact O-CB 3.29Å; W14-E17 PolarHBondContact O-N 2.91Å; W14-E17 VanDerWaalsContact O-N 3.11Å; E15-E17 VanDerWaalsContact C-N 3.25Å; E15-E17 PolarHBondContact O-N 3.44Å; E17-S80 VanDerWaalsContact O-CB 3.31Å; E17-S80 WeakPolarHBondContact O-CB 3.31Å; E17-S80 PolarHBondContact O-N 2.86Å; E17-S80 PolarHBondContact O-OG 2.7Å
18T98Very high94.4Very high70 Ų7077.5 Ų77.543%0.42942%0.424SS..PPolyproline II helixtrans-96.1116.4175.3-60.40000110.5I20 H76 I77T18-I20 HydrophobicContact CG2-CG1 4.1Å; T18-H76 HydrophobicContact CG2-CB 4.28Å; T18-I77 CarbonylContact C-O 3.48Å; T18-I77 VanDerWaalsContact CA-O 3.29Å; T18-I77 WeakPolarHBondContact CA-O 3.33Å
19A97.2Very high95.2Very high8 Ų878.2 Ų78.27%0.06643%0.433CS..EExtended strand (participates in β ladder)trans-79135.6168.200000110.4L11 V13 H76 I77 S80L11-A19 HydrophobicContact CD2-CB 3.93Å; V13-A19 HydrophobicContact CB-CB 4.33Å; V13-A19 HydrophobicContact CG1-CB 4.1Å; V13-A19 HydrophobicContact CG2-CB 4.27Å; A19-H76 CarbonylContact O-C 3.55Å; A19-H76 WeakPolarHBondContact O-CA 3.48Å; A19-I77 HydrophobicContact CB-CB 4.2Å; A19-I77 PolarHBondContact N-O 2.91Å; A19-I77 PolarHBondContact O-N 2.88Å; A19-S80 PolarHBondContact N-OG 3.49Å
20I97.3Very high95.9Very high72 Ų7269.1 Ų69.137%0.36939%0.391SS..EExtended strand (participates in β ladder)trans-124.1113.8178.2-56.9177000109.1T18T18-I20 HydrophobicContact CG2-CG1 4.1Å
21L97.4Very high96.1Very high25 Ų2568.6 Ų68.613%0.13138%0.38CS..EExtended strand (participates in β ladder)trans-105.3120.5177.1-65.5149.9000108.4L11 W35 S74 L75 I77 Y88L11-L21 HydrophobicContact CD2-CD2 4.34Å; L11-L21 HydrophobicContact CD2-CG 4.44Å; L21-W35 HydrophobicContact CB-CH2 3.71Å; L21-W35 HydrophobicContact CB-CZ3 3.9Å; L21-W35 HydrophobicContact CD1-CZ3 4.5Å; L21-S74 CarbonylContact O-C 3.51Å; L21-S74 WeakPolarHBondContact O-CA 3.43Å; L21-L75 HydrophobicContact CB-CB 4.28Å; L21-L75 HydrophobicContact CD1-CB 4.47Å; L21-L75 HydrophobicContact CD1-CD2 3.85Å; L21-L75 HydrophobicContact CD1-CG 4.31Å; L21-L75 PolarHBondContact N-O 3.35Å; L21-L75 PolarHBondContact O-N 3.38Å; L21-I77 HydrophobicContact CD1-CD1 4.08Å; L21-Y88 HydrophobicContact CD1-CD1 4Å; L21-Y88 HydrophobicContact CD1-CD2 3.92Å; L21-Y88 HydrophobicContact CD1-CG 3.64Å
22N96.7Very high96.3Very high75 Ų7568.3 Ų68.340%0.40137%0.374SS..EExtended strand (participates in β ladder)trans-102.7143.8-178.6-60.5-68.4000111.9Q6 S7 S74Q6-N22 WeakPolarHBondContact CA-O 3.32Å; S7-N22 PolarHBondContact N-O 3.34Å; N22-S74 WeakPolarHBondContact OD1-CB 3.3Å
23C95.9Very high96.4Very high6 Ų662.1 Ų62.14%0.04134%0.336CS..EExtended strand (participates in β ladder)trans-138.4145178-179.30000109.8V4 R5 Q6 W35 N72 L73 C90V4-C23 WeakPolarHBondContact CG1-SG 3.22Å; R5-C23 CarbonylContact O-C 3.58Å; R5-C23 VanDerWaalsContact O-CA 3.3Å; R5-C23 WeakPolarHBondContact O-CA 3.47Å; Q6-C23 HydrophobicContact CG-CB 4.33Å; C23-W35 HydrophobicContact CB-CH2 3.98Å; C23-W35 HydrophobicContact CB-CZ2 3.72Å; C23-N72 CarbonylContact O-C 3.59Å; C23-N72 VanDerWaalsContact O-CA 3.31Å; C23-N72 WeakPolarHBondContact O-CA 3.3Å; C23-L73 HydrophobicContact CB-CD2 3.65Å; C23-L73 HydrophobicContact CB-CG 3.9Å; C23-L73 PolarHBondContact N-O 2.93Å; C23-L73 PolarHBondContact O-N 3.44Å; C23-L73 VanDerWaalsContact SG-CD2 3.59Å; C23-C90 HydrophobicContact CB-CB 3.53Å; C23-C90 WeakPolarHBondContact CB-SG 3.37Å; C23-C90 WeakPolarHBondContact SG-CB 3.18Å; C23-C90 CovalentContact SG-SG 2.03Å; C23-C90 PolarHBondContact SG-SG 3.46Å
24S96.3Very high96.5Very high49 Ų4960 Ų6034%0.34332%0.323SS..EExtended strand (participates in β ladder)trans-131.1156172.161.90000110.5V4 R5 K71V4-S24 CarbonylContact C-O 3.57Å; V4-S24 VanDerWaalsContact CA-O 3.31Å; V4-S24 WeakPolarHBondContact CA-O 3.38Å; R5-S24 PolarHBondContact N-O 3.48Å; R5-S24 PolarHBondContact O-N 2.98Å; S24-K71 CarbonylContact C-O 3.57Å; S24-K71 VanDerWaalsContact CA-O 3.28Å; S24-K71 WeakPolarHBondContact CA-O 3.38Å
25Y95.5Very high96.5Very high11 Ų1150.7 Ų50.74%0.04329%0.288CS..EExtended strand (participates in β ladder)trans-137.5157.2-179.667.6-83.4000111.7Q3 N27 F30 F33 F66 K71 L73Q3-Y25 CarbonylContact O-C 3.51Å; Q3-Y25 WeakPolarHBondContact O-CA 3.42Å; Q3-Y25 WeakPolarHBondContact O-CB 3.39Å; Y25-N27 VanDerWaalsContact CD2-O 3.31Å; Y25-N27 WeakPolarHBondContact CD2-O 3.46Å; Y25-N27 WeakPolarHBondContact CE2-O 3.42Å; Y25-F30 HydrophobicContact CD2-CD2 4.14Å; Y25-F33 HydrophobicContact CD1-CD1 4.35Å; Y25-F33 AromaticContact CD1-CE1 3.55Å; Y25-F33 HydrophobicContact CD1-CE1 3.55Å; Y25-F33 HydrophobicContact CD1-CZ 4.24Å; Y25-F33 AromaticContact CD2-CE1 4Å; Y25-F33 HydrophobicContact CD2-CE1 4Å; Y25-F33 HydrophobicContact CD2-CZ 4.27Å; Y25-F33 AromaticContact CE1-CE1 3.59Å; Y25-F33 HydrophobicContact CE1-CE1 3.59Å; Y25-F33 AromaticContact CE1-CZ 3.85Å; Y25-F33 HydrophobicContact CE1-CZ 3.85Å; Y25-F33 HydrophobicContact CE2-CE1 4.04Å; Y25-F33 AromaticContact CE2-CZ 3.88Å; Y25-F33 HydrophobicContact CE2-CZ 3.88Å; Y25-F33 AromaticContact CG-CE1 3.77Å; Y25-F33 HydrophobicContact CG-CE1 3.77Å; Y25-F33 HydrophobicContact CG-CZ 4.45Å; Y25-F33 AromaticContact CZ-CE1 3.85Å; Y25-F33 AromaticContact CZ-CZ 3.67Å; Y25-F66 AromaticContact CE1-CE2 3.71Å; Y25-F66 HydrophobicContact CE1-CE2 3.71Å; Y25-F66 HydrophobicContact CE1-CZ 4.36Å; Y25-F66 AromaticContact CZ-CE2 3.94Å; Y25-F66 WeakPolarHBondContact OH-CZ 3.37Å; Y25-K71 HydrophobicContact CD1-CB 4.08Å; Y25-K71 VanDerWaalsContact CD1-O 3.23Å; Y25-K71 WeakPolarHBondContact CD1-O 3.17Å; Y25-K71 HydrophobicContact CD2-CB 4.27Å; Y25-K71 HydrophobicContact CE1-CB 3.82Å; Y25-K71 HydrophobicContact CE2-CB 4.02Å; Y25-K71 HydrophobicContact CE2-CD 4.43Å; Y25-K71 HydrophobicContact CE2-CG 4.08Å; Y25-K71 HydrophobicContact CG-CB 4.29Å; Y25-K71 PolarHBondContact N-O 2.79Å; Y25-K71 WeakPolarHBondContact O-CB 3.4Å; Y25-K71 WeakPolarHBondContact O-CD 3.43Å; Y25-L73 HydrophobicContact CD1-CD2 4.2Å
26E95.1Very high96.6Very high68 Ų6847.3 Ų47.332%0.31827%0.269SS..  trans-104-37.1-175.6-66.7179.1-177.300112.1Q3 R5 S28 K71Q3-E26 PolarHBondContact O-N 2.84Å; R5-E26 IonicContact CZ-OE1 2.74Å; R5-E26 IonicContact NE-OE1 2.98Å; R5-E26 PolarHBondContact NE-OE1 3.08Å; R5-E26 IonicContact NH2-OE1 3.19Å; R5-E26 PolarHBondContact NH2-OE1 2.73Å; E26-S28 PolarHBondContact O-N 3.25Å; E26-K71 PolarHBondContact O-NZ 2.88Å
27N94.5Very high96.5Very high49 Ų4946.7 Ų46.726%0.26226%0.256SS..  trans-81.5115.1-173.4-172.7-0.6000112.2Y25 A29 F30Y25-N27 VanDerWaalsContact CD2-O 3.31Å; Y25-N27 WeakPolarHBondContact CD2-O 3.46Å; Y25-N27 WeakPolarHBondContact CE2-O 3.42Å; N27-A29 PolarHBondContact O-N 2.85Å; N27-A29 VanDerWaalsContact OD1-CB 3.28Å; N27-A29 WeakPolarHBondContact OD1-CB 3.31Å; N27-A29 PolarHBondContact OD1-N 2.97Å; N27-F30 HydrophobicContact CB-CD1 4.21Å; N27-F30 HydrophobicContact CB-CD2 3.71Å; N27-F30 HydrophobicContact CB-CE1 4.08Å; N27-F30 HydrophobicContact CB-CE2 3.56Å; N27-F30 HydrophobicContact CB-CG 4.06Å; N27-F30 HydrophobicContact CB-CZ 3.77Å; N27-F30 WeakPolarHBondContact ND2-CE1 3.42Å; N27-F30 PolarHBondContact O-N 3.08Å
28S92.7Very high96.5Very high81 Ų8144.8 Ų44.857%0.56625%0.246SC*.THydrogen-bonded Turntrans-70.1-11.3178-56.70000114.2E26 F30 K71E26-S28 PolarHBondContact O-N 3.25Å; S28-F30 VanDerWaalsContact C-N 3.33Å; S28-K71 WeakPolarHBondContact OG-CE 3.47Å; S28-K71 PolarHBondContact OG-NZ 2.94Å
29A94.6Very high96.5Very high74 Ų7444.6 Ų44.661%0.61224%0.24SC*.THydrogen-bonded Turntrans-78.5-17.3177.400000113.2N27 D31N27-A29 PolarHBondContact O-N 2.85Å; N27-A29 VanDerWaalsContact OD1-CB 3.28Å; N27-A29 WeakPolarHBondContact OD1-CB 3.31Å; N27-A29 PolarHBondContact OD1-N 2.97Å; A29-D31 PolarHBondContact O-N 2.66Å
30F95.6Very high96.4Very high23 Ų2350 Ų5010%0.10127%0.274CS..  trans-65.9131.3178.2-63.1-27.6000111.2Q3 V4 Y25 N27 S28 F33 A92 S93Q3-F30 HydrophobicContact CB-CE2 3.87Å; Q3-F30 HydrophobicContact CB-CZ 4.1Å; Q3-F30 VanDerWaalsContact OE1-CZ 3.26Å; V4-F30 HydrophobicContact CG2-CE2 4.33Å; Y25-F30 HydrophobicContact CD2-CD2 4.14Å; N27-F30 HydrophobicContact CB-CD1 4.21Å; N27-F30 HydrophobicContact CB-CD2 3.71Å; N27-F30 HydrophobicContact CB-CE1 4.08Å; N27-F30 HydrophobicContact CB-CE2 3.56Å; N27-F30 HydrophobicContact CB-CG 4.06Å; N27-F30 HydrophobicContact CB-CZ 3.77Å; N27-F30 WeakPolarHBondContact ND2-CE1 3.42Å; N27-F30 PolarHBondContact O-N 3.08Å; S28-F30 VanDerWaalsContact C-N 3.33Å; F30-F33 HydrophobicContact CB-CE1 4.1Å; F30-F33 HydrophobicContact CB-CZ 3.79Å; F30-A92 HydrophobicContact CB-CB 4.1Å; F30-A92 HydrophobicContact CD2-CB 3.35Å; F30-A92 HydrophobicContact CE2-CB 3.81Å; F30-A92 HydrophobicContact CG-CB 3.86Å; F30-S93 CarbonylContact C-O 3.54Å; F30-S93 WeakPolarHBondContact CA-O 3.18Å; F30-S93 VanDerWaalsContact CD1-C 3.43Å; F30-S93 VanDerWaalsContact CD1-OXT 3.31Å; F30-S93 WeakPolarHBondContact CD1-OXT 3.3Å
31D96.1Very high96.4Very high89 Ų8950.8 Ų50.848%0.47630%0.301SS..  trans-126.8-6.3-177.978.5-3.3000113.9A29 R51 S52 S93A29-D31 PolarHBondContact O-N 2.66Å; D31-R51 CarbonylContact O-C 3.44Å; D31-R51 WeakPolarHBondContact O-CA 3.17Å; D31-S52 PolarHBondContact O-N 2.81Å; D31-S93 PolarHBondContact N-O 3.27Å
32Y97.5Very high96.4Very high74 Ų7455.1 Ų55.129%0.2932%0.32SS..EExtended strand (participates in β ladder)trans-128.9127.6178.7-178-111.9000111.4P34 A49 R51 A92 S93Y32-P34 HydrophobicContact CD1-CG 4.14Å; Y32-P34 HydrophobicContact CE1-CB 3.96Å; Y32-P34 HydrophobicContact CE1-CG 3.75Å; Y32-A49 HydrophobicContact CD2-CB 4.47Å; Y32-A49 HydrophobicContact CE2-CB 3.51Å; Y32-A49 VanDerWaalsContact OH-CB 3.29Å; Y32-A49 WeakPolarHBondContact OH-CB 3.41Å; Y32-R51 HydrophobicContact CD2-CG 4.08Å; Y32-A92 WeakPolarHBondContact O-CA 2.97Å; Y32-S93 PolarHBondContact N-O 2.98Å; Y32-S93 PolarHBondContact O-N 3.3Å
33F97.7Very high96.4Very high0 Ų053.9 Ų53.90%033%0.325CS..EExtended strand (participates in β ladder)trans-130.286.9-171.8-58.7-92.9000111.1Y25 F30 A49 I50 F66 L73 A91 A92Y25-F33 HydrophobicContact CD1-CD1 4.35Å; Y25-F33 AromaticContact CD1-CE1 3.55Å; Y25-F33 HydrophobicContact CD1-CE1 3.55Å; Y25-F33 HydrophobicContact CD1-CZ 4.24Å; Y25-F33 AromaticContact CD2-CE1 4Å; Y25-F33 HydrophobicContact CD2-CE1 4Å; Y25-F33 HydrophobicContact CD2-CZ 4.27Å; Y25-F33 AromaticContact CE1-CE1 3.59Å; Y25-F33 HydrophobicContact CE1-CE1 3.59Å; Y25-F33 AromaticContact CE1-CZ 3.85Å; Y25-F33 HydrophobicContact CE1-CZ 3.85Å; Y25-F33 HydrophobicContact CE2-CE1 4.04Å; Y25-F33 AromaticContact CE2-CZ 3.88Å; Y25-F33 HydrophobicContact CE2-CZ 3.88Å; Y25-F33 AromaticContact CG-CE1 3.77Å; Y25-F33 HydrophobicContact CG-CE1 3.77Å; Y25-F33 HydrophobicContact CG-CZ 4.45Å; Y25-F33 AromaticContact CZ-CE1 3.85Å; Y25-F33 AromaticContact CZ-CZ 3.67Å; F30-F33 HydrophobicContact CB-CE1 4.1Å; F30-F33 HydrophobicContact CB-CZ 3.79Å; F33-A49 WeakPolarHBondContact O-CA 3.47Å; F33-I50 HydrophobicContact CB-CG2 3.9Å; F33-I50 PolarHBondContact N-O 2.85Å; F33-I50 PolarHBondContact O-N 2.87Å; F33-I50 VanDerWaalsContact O-N 3.13Å; F33-F66 HydrophobicContact CD1-CE2 4.28Å; F33-F66 HydrophobicContact CD2-CD2 4.14Å; F33-F66 AromaticContact CD2-CE2 3.69Å; F33-F66 HydrophobicContact CD2-CE2 3.69Å; F33-F66 HydrophobicContact CD2-CZ 4.25Å; F33-F66 AromaticContact CE1-CE2 3.98Å; F33-F66 HydrophobicContact CE1-CE2 3.98Å; F33-F66 HydrophobicContact CE2-CD2 4.26Å; F33-F66 AromaticContact CE2-CE2 3.37Å; F33-F66 HydrophobicContact CE2-CE2 3.37Å; F33-F66 AromaticContact CE2-CZ 3.62Å; F33-F66 HydrophobicContact CE2-CZ 3.62Å; F33-F66 HydrophobicContact CG-CD2 4.41Å; F33-F66 HydrophobicContact CG-CE2 4.16Å; F33-F66 AromaticContact CZ-CE2 3.53Å; F33-F66 HydrophobicContact CZ-CE2 3.53Å; F33-F66 AromaticContact CZ-CZ 3.92Å; F33-F66 HydrophobicContact CZ-CZ 3.92Å; F33-L73 HydrophobicContact CB-CD1 3.62Å; F33-L73 HydrophobicContact CD1-CD1 4.13Å; F33-L73 HydrophobicContact CD1-CD2 4.22Å; F33-L73 HydrophobicContact CG-CD1 4.15Å; F33-A91 WeakPolarHBondContact CA-O 3.35Å; F33-A92 HydrophobicContact CD1-CB 3.62Å; F33-A92 HydrophobicContact CE1-CB 3.61Å
34P97.9Very high96.4Very high5 Ų557.1 Ų57.13%0.03235%0.346CS..EExtended strand (participates in β ladder)trans-82.4143.317531.6-33.1000112.3Y32 Y36 L46 A49 A91Y32-P34 HydrophobicContact CD1-CG 4.14Å; Y32-P34 HydrophobicContact CE1-CB 3.96Å; Y32-P34 HydrophobicContact CE1-CG 3.75Å; P34-Y36 HydrophobicContact CB-CD2 4.43Å; P34-Y36 HydrophobicContact CB-CE2 3.79Å; P34-Y36 HydrophobicContact CG-CE2 3.76Å; P34-L46 HydrophobicContact CB-CD1 3.6Å; P34-A49 HydrophobicContact CB-CB 4.03Å; P34-A91 WeakPolarHBondContact CD-O 3.28Å; P34-A91 HydrophobicContact CG-CB 4.11Å; P34-A91 PolarHBondContact O-N 2.87Å
35W98Very high96.5Very high0 Ų057.4 Ų57.40%035%0.351CS..EExtended strand (participates in β ladder)trans-103.2135162.4-77.987.6000109.5L21 C23 L47 I48 L75 F89 C90L21-W35 HydrophobicContact CB-CH2 3.71Å; L21-W35 HydrophobicContact CB-CZ3 3.9Å; L21-W35 HydrophobicContact CD1-CZ3 4.5Å; C23-W35 HydrophobicContact CB-CH2 3.98Å; C23-W35 HydrophobicContact CB-CZ2 3.72Å; W35-L47 WeakPolarHBondContact O-CB 3.46Å; W35-L47 PolarHBondContact O-N 2.82Å; W35-I48 HydrophobicContact CB-CG2 4.21Å; W35-I48 PolarHBondContact N-O 2.72Å; W35-I48 PolarHBondContact O-N 2.87Å; W35-L75 HydrophobicContact CB-CD2 4.19Å; W35-L75 HydrophobicContact CD2-CB 3.69Å; W35-L75 HydrophobicContact CD2-CD2 3.86Å; W35-L75 HydrophobicContact CD2-CG 4.36Å; W35-L75 HydrophobicContact CE3-CB 4.1Å; W35-L75 HydrophobicContact CE3-CD2 3.82Å; W35-L75 HydrophobicContact CG-CB 4.12Å; W35-L75 HydrophobicContact CG-CD2 4.03Å; W35-L75 HydrophobicContact CH2-CB 4.19Å; W35-L75 HydrophobicContact CZ2-CB 3.8Å; W35-L75 HydrophobicContact CZ3-CB 4.33Å; W35-L75 HydrophobicContact CZ3-CD2 4.48Å; W35-F89 CarbonylContact C-O 3.49Å; W35-F89 WeakPolarHBondContact CA-O 3.31Å; W35-C90 HydrophobicContact CD2-CB 4.25Å; W35-C90 HydrophobicContact CE3-CB 4.11Å; W35-C90 HydrophobicContact CH2-CB 3.78Å; W35-C90 HydrophobicContact CZ2-CB 3.9Å; W35-C90 HydrophobicContact CZ3-CB 3.88Å
36Y97.8Very high96.6Very high77 Ų7761.5 Ų61.530%0.30237%0.374SS..EExtended strand (participates in β ladder)trans-112.3148.1174.3-66-97.9000110.5P34 P44 A45 L46 Y88 F89 A91P34-Y36 HydrophobicContact CB-CD2 4.43Å; P34-Y36 HydrophobicContact CB-CE2 3.79Å; P34-Y36 HydrophobicContact CG-CE2 3.76Å; Y36-P44 HydrophobicContact CD1-CB 4.23Å; Y36-P44 HydrophobicContact CG-CB 4.44Å; Y36-A45 CarbonylContact C-O 3.48Å; Y36-A45 WeakPolarHBondContact CA-O 3.3Å; Y36-A45 WeakPolarHBondContact CB-O 3.38Å; Y36-A45 WeakPolarHBondContact CD1-O 3.26Å; Y36-L46 HydrophobicContact CD1-CB 4.43Å; Y36-L46 HydrophobicContact CE1-CB 4.18Å; Y36-L46 HydrophobicContact CE1-CD1 4.38Å; Y36-Y88 CarbonylContact O-C 3.44Å; Y36-Y88 VanDerWaalsContact O-CA 3.3Å; Y36-Y88 WeakPolarHBondContact O-CA 3.39Å; Y36-F89 PolarHBondContact N-O 2.96Å; Y36-F89 PolarHBondContact O-N 2.88Å; Y36-A91 HydrophobicContact CE2-CB 4.39Å
37Q97.7Very high96.8Very high28 Ų2859.8 Ų59.813%0.13137%0.366CS..EExtended strand (participates in β ladder)trans-115.8137171.7-173.9-176.543.500108.7F39 A45 L47 A86 Y88Q37-F39 VanDerWaalsContact CD-CZ 3.44Å; Q37-F39 HydrophobicContact CG-CE2 4.45Å; Q37-F39 HydrophobicContact CG-CZ 4.26Å; Q37-A45 PolarHBondContact N-O 3.21Å; Q37-A45 PolarHBondContact O-N 2.93Å; Q37-L47 HydrophobicContact CB-CB 4.3Å; Q37-L47 HydrophobicContact CB-CD1 4.42Å; Q37-A86 HydrophobicContact CG-CB 3.56Å; Q37-Y88 HydrophobicContact CB-CD1 4.34Å; Q37-Y88 HydrophobicContact CB-CE1 4.16Å; Q37-Y88 HydrophobicContact CG-CD1 4.38Å; Q37-Y88 HydrophobicContact CG-CE1 3.87Å; Q37-Y88 PolarHBondContact NE2-OH 2.81Å
38Q98Very high96.9Very high56 Ų5657.8 Ų57.826%0.26236%0.356SS..EExtended strand (participates in β ladder)trans-131114.4176-176.7-175.524.800110.2E42 P44 A86 T87 F89Q38-E42 WeakPolarHBondContact CG-O 3.46Å; Q38-E42 PolarHBondContact NE2-O 2.82Å; Q38-P44 HydrophobicContact CB-CG 4.43Å; Q38-P44 HydrophobicContact CG-CG 4.47Å; Q38-A86 WeakPolarHBondContact O-CB 3.42Å; Q38-T87 PolarHBondContact N-O 2.93Å; Q38-T87 PolarHBondContact O-N 2.97Å; Q38-F89 HydrophobicContact CB-CD2 4.46Å; Q38-F89 HydrophobicContact CB-CE2 3.75Å
39F97.4Very high97.2Very high67 Ų6755 Ų5529%0.29434%0.338SS..  trans-78.3156.1170.1-66.1-63000111.8Q37 G41 E42 G83 A86Q37-F39 VanDerWaalsContact CD-CZ 3.44Å; Q37-F39 HydrophobicContact CG-CE2 4.45Å; Q37-F39 HydrophobicContact CG-CZ 4.26Å; F39-G41 PolarHBondContact O-N 3.01Å; F39-E42 HydrophobicContact CB-CB 4.39Å; F39-E42 HydrophobicContact CB-CG 4.3Å; F39-E42 PolarHBondContact O-N 2.89Å; F39-G83 VanDerWaalsContact CE1-O 3.22Å; F39-G83 WeakPolarHBondContact CE1-O 3.18Å; F39-A86 HydrophobicContact CD1-CB 3.85Å; F39-A86 HydrophobicContact CE1-CB 3.88Å
40P95.6Very high97.4Very high120 Ų12051.8 Ų51.878%0.77931%0.31SS*.THydrogen-bonded Turntrans-55.4123.5175.8-25.635.1000112.1E42P40-E42 VanDerWaalsContact C-N 3.33Å
41G96.6Very high97.5Very high90 Ų9058.7 Ų58.793%0.92834%0.335SS*.THydrogen-bonded Turntrans86.3-3.8-18000000115.3F39F39-G41 PolarHBondContact O-N 3.01Å
42E96.5Very high97.4Very high115 Ų11555.3 Ų55.354%0.53732%0.319SS..SBendtrans-105.8168.4178.3-63.3-175.5-161.100112.3Q38 F39 P40Q38-E42 WeakPolarHBondContact CG-O 3.46Å; Q38-E42 PolarHBondContact NE2-O 2.82Å; F39-E42 HydrophobicContact CB-CB 4.39Å; F39-E42 HydrophobicContact CB-CG 4.3Å; F39-E42 PolarHBondContact O-N 2.89Å; P40-E42 VanDerWaalsContact C-N 3.33Å
43G96.5Very high97.3Very high50 Ų5057.9 Ų57.952%0.51534%0.342SS..  trans-84.7160.1168.500000111.9A45G43-A45 PolarHBondContact O-N 2.93Å
44P97.2Very high97.3Very high73 Ų7360.4 Ų60.447%0.47436%0.36SS..  trans-60.7126.5173.3-21.733000112Y36 Q38 F89Y36-P44 HydrophobicContact CD1-CB 4.23Å; Y36-P44 HydrophobicContact CG-CB 4.44Å; Q38-P44 HydrophobicContact CB-CG 4.43Å; Q38-P44 HydrophobicContact CG-CG 4.47Å; P44-F89 HydrophobicContact CB-CD2 4.4Å; P44-F89 HydrophobicContact CG-CD2 4.44Å; P44-F89 HydrophobicContact CG-CE2 4.2Å
45A98.1Very high97.3Very high55 Ų5566 Ų6646%0.45539%0.389SS..EExtended strand (participates in β ladder)trans-110.4144.717500000110.6Y36 Q37 G43 L47Y36-A45 CarbonylContact C-O 3.48Å; Y36-A45 WeakPolarHBondContact CA-O 3.3Å; Y36-A45 WeakPolarHBondContact CB-O 3.38Å; Y36-A45 WeakPolarHBondContact CD1-O 3.26Å; Q37-A45 PolarHBondContact N-O 3.21Å; Q37-A45 PolarHBondContact O-N 2.93Å; G43-A45 PolarHBondContact O-N 2.93Å; A45-L47 PolarHBondContact O-N 2.77Å
46L98.1Very high97.3Very high98 Ų9870.6 Ų70.651%0.51341%0.409SS..EExtended strand (participates in β ladder)trans-65.9122.8177.6179.468.4000109.4P34 Y36 A49P34-L46 HydrophobicContact CB-CD1 3.6Å; Y36-L46 HydrophobicContact CD1-CB 4.43Å; Y36-L46 HydrophobicContact CE1-CB 4.18Å; Y36-L46 HydrophobicContact CE1-CD1 4.38Å; L46-A49 HydrophobicContact CD1-CB 4.45Å
47L97.9Very high97.3Very high31 Ų3171.8 Ų71.816%0.16242%0.416CS..EExtended strand (participates in β ladder)trans-92.3-59.7178-178.267.7000111W35 Q37 A45 F62 L75 Y88W35-L47 WeakPolarHBondContact O-CB 3.46Å; W35-L47 PolarHBondContact O-N 2.82Å; Q37-L47 HydrophobicContact CB-CB 4.3Å; Q37-L47 HydrophobicContact CB-CD1 4.42Å; A45-L47 PolarHBondContact O-N 2.77Å; L47-F62 HydrophobicContact CD1-CD1 4.24Å; L47-F62 HydrophobicContact CD1-CD2 4.16Å; L47-F62 HydrophobicContact CD1-CE1 3.93Å; L47-F62 HydrophobicContact CD1-CE2 3.85Å; L47-F62 HydrophobicContact CD1-CG 4.35Å; L47-F62 HydrophobicContact CD1-CZ 3.74Å; L47-F62 HydrophobicContact CD2-CD1 3.79Å; L47-F62 HydrophobicContact CD2-CE1 3.91Å; L47-F62 HydrophobicContact CD2-CG 4.36Å; L47-F62 HydrophobicContact CG-CD1 4.24Å; L47-F62 HydrophobicContact CG-CE1 4.36Å; L47-F62 HydrophobicContact CG-CG 4.37Å; L47-L75 HydrophobicContact CD2-CD2 3.7Å; L47-Y88 HydrophobicContact CD2-CD1 3.99Å; L47-Y88 HydrophobicContact CD2-CE1 3.73Å
48I98.4Very high97.4Very high8 Ų874.5 Ų74.54%0.04143%0.429CS..EExtended strand (participates in β ladder)trans-159.1151.2-176.9-173.7172.3000108.7W35 K57 D59 F62 I64 L75W35-I48 HydrophobicContact CB-CG2 4.21Å; W35-I48 PolarHBondContact N-O 2.72Å; W35-I48 PolarHBondContact O-N 2.87Å; I48-K57 HydrophobicContact CD1-CG 3.99Å; I48-K57 HydrophobicContact CG1-CG 4.11Å; I48-D59 HydrophobicContact CD1-CB 3.7Å; I48-D59 HydrophobicContact CG1-CB 4.38Å; I48-F62 HydrophobicContact CD1-CB 4.19Å; I48-F62 HydrophobicContact CG2-CB 4.36Å; I48-I64 HydrophobicContact CB-CD1 4.27Å; I48-I64 HydrophobicContact CD1-CD1 4.39Å; I48-I64 HydrophobicContact CD1-CG1 4.29Å; I48-I64 HydrophobicContact CG1-CD1 3.9Å; I48-I64 HydrophobicContact CG1-CG1 4.31Å; I48-I64 HydrophobicContact CG2-CD1 3.8Å; I48-I64 HydrophobicContact CG2-CG1 3.84Å; I48-L75 HydrophobicContact CG2-CD1 3.85Å
49A98.1Very high97.3Very high23 Ų2376.5 Ų76.519%0.1944%0.441CS..EExtended strand (participates in β ladder)trans-140.2149.1177.400000112.2Y32 F33 P34 L46Y32-A49 HydrophobicContact CD2-CB 4.47Å; Y32-A49 HydrophobicContact CE2-CB 3.51Å; Y32-A49 VanDerWaalsContact OH-CB 3.29Å; Y32-A49 WeakPolarHBondContact OH-CB 3.41Å; F33-A49 WeakPolarHBondContact O-CA 3.47Å; P34-A49 HydrophobicContact CB-CB 4.03Å; L46-A49 HydrophobicContact CD1-CB 4.45Å
50I98.3Very high97.3Very high5 Ų576.2 Ų76.23%0.02646%0.458CS..EExtended strand (participates in β ladder)trans-124150.1174.7-165.8166.1000110.4F33 S54 K56 K57 I64 F66F33-I50 HydrophobicContact CB-CG2 3.9Å; F33-I50 PolarHBondContact N-O 2.85Å; F33-I50 PolarHBondContact O-N 2.87Å; F33-I50 VanDerWaalsContact O-N 3.13Å; I50-S54 WeakPolarHBondContact CD1-O 3.27Å; I50-K56 VanDerWaalsContact CD1-C 3.49Å; I50-K57 HydrophobicContact CB-CB 4.07Å; I50-K57 HydrophobicContact CD1-CB 3.84Å; I50-K57 HydrophobicContact CG1-CB 3.95Å; I50-I64 HydrophobicContact CB-CB 4.38Å; I50-I64 HydrophobicContact CB-CD1 3.95Å; I50-I64 HydrophobicContact CB-CG2 4.17Å; I50-I64 HydrophobicContact CD1-CG2 4.32Å; I50-I64 HydrophobicContact CG2-CB 4.33Å; I50-I64 HydrophobicContact CG2-CD1 4.03Å; I50-I64 HydrophobicContact CG2-CG2 3.61Å; I50-F66 HydrophobicContact CD1-CB 3.86Å; I50-F66 HydrophobicContact CG2-CB 4.25Å
51R97.5Very high97.4Very high168 Ų16873.1 Ų73.163%0.63443%0.43SS*.EExtended strand (participates in β ladder)trans-101.5151169.5-73.9-175.7176152.1-0.2110.5D31 Y32 V53 S54D31-R51 CarbonylContact O-C 3.44Å; D31-R51 WeakPolarHBondContact O-CA 3.17Å; Y32-R51 HydrophobicContact CD2-CG 4.08Å; R51-V53 HydrophobicContact CB-CG2 3.98Å; R51-V53 PolarHBondContact O-N 2.93Å; R51-S54 PolarHBondContact O-N 2.81Å
52S95.1Very high97.5Very high19 Ų1970.5 Ų70.513%0.13339%0.393CS..THydrogen-bonded Turntrans-63.7-6.5-176.2750000115.9D31 S54D31-S52 PolarHBondContact O-N 2.81Å; S52-S54 VanDerWaalsContact C-N 3.31Å
53V95.8Very high97.6Very high127 Ų12765 Ų6577%0.7737%0.368SS*.THydrogen-bonded Turntrans-81.1-10.4172.7-61.60000113R51R51-V53 HydrophobicContact CB-CG2 3.98Å; R51-V53 PolarHBondContact O-N 2.93Å
54S97.5Very high97.7Very high54 Ų5462.7 Ų62.738%0.37834%0.343SS..  trans-121.6142.1179.5-57.50000109.8I50 R51 S52 F66I50-S54 WeakPolarHBondContact CD1-O 3.27Å; R51-S54 PolarHBondContact O-N 2.81Å; S52-S54 VanDerWaalsContact C-N 3.31Å; S54-F66 VanDerWaalsContact O-CD1 3.3Å; S54-F66 WeakPolarHBondContact O-CD1 3.45Å
55D97.4Very high97.7Very high122 Ų12263 Ų6365%0.65234%0.337SS*.SBendtrans-93.5-18177.160.6-13.1000112.8F65 F66D55-F65 WeakPolarHBondContact O-CA 3.23Å; D55-F66 WeakPolarHBondContact CA-O 3.18Å; D55-F66 PolarHBondContact O-N 2.84Å
56K98.3Very high97.7Very high96 Ų9660.9 Ų60.942%0.41732%0.318SS..EExtended strand (participates in β ladder)trans-143.5141.4179.2-172.6-173.2173.1-1610111.7I50 E58 T63 I64 F65I50-K56 VanDerWaalsContact CD1-C 3.49Å; K56-E58 VanDerWaalsContact CE-OE2 3.26Å; K56-E58 WeakPolarHBondContact CE-OE2 3.49Å; K56-E58 IonicContact NZ-OE2 2.73Å; K56-E58 PolarHBondContact NZ-OE2 2.9Å; K56-T63 HydrophobicContact CD-CG2 4.39Å; K56-T63 HydrophobicContact CG-CG2 3.99Å; K56-I64 CarbonylContact C-O 3.51Å; K56-I64 VanDerWaalsContact CA-O 3.31Å; K56-I64 WeakPolarHBondContact CA-O 3.33Å; K56-F65 HydrophobicContact CD-CE1 4.01Å; K56-F65 HydrophobicContact CG-CD1 4.25Å; K56-F65 HydrophobicContact CG-CE1 4.11Å
57K98.3Very high97.7Very high102 Ų10258.8 Ų58.844%0.44331%0.307SS..EExtended strand (participates in β ladder)trans-137.5128.2168.417865.9176.5172.70109.3I48 I50 T63 I64I48-K57 HydrophobicContact CD1-CG 3.99Å; I48-K57 HydrophobicContact CG1-CG 4.11Å; I50-K57 HydrophobicContact CB-CB 4.07Å; I50-K57 HydrophobicContact CD1-CB 3.84Å; I50-K57 HydrophobicContact CG1-CB 3.95Å; K57-T63 CarbonylContact O-C 3.58Å; K57-T63 VanDerWaalsContact O-CA 3.3Å; K57-T63 WeakPolarHBondContact O-CA 3.44Å; K57-I64 HydrophobicContact CB-CB 4.48Å; K57-I64 PolarHBondContact N-O 3.21Å; K57-I64 PolarHBondContact O-N 3.19Å
58E98.1Very high97.5Very high86 Ų8663 Ų6340%0.40233%0.325SS..EExtended strand (participates in β ladder)trans-120.1137.8-179.8-171.7159.9176.300109.5K56 F62 T63 K78K56-E58 VanDerWaalsContact CE-OE2 3.26Å; K56-E58 WeakPolarHBondContact CE-OE2 3.49Å; K56-E58 IonicContact NZ-OE2 2.73Å; K56-E58 PolarHBondContact NZ-OE2 2.9Å; E58-F62 WeakPolarHBondContact CA-O 3.11Å; E58-T63 HydrophobicContact CB-CG2 4.46Å; E58-K78 IonicContact OE1-NZ 3.34Å; E58-K78 PolarHBondContact OE1-NZ 3.29Å
59D97.2Very high97.3Very high97 Ų9773.9 Ų73.952%0.51937%0.365SS..EExtended strand (participates in β ladder)trans-146.9104.3173.5-169.32.5000109.4I48 R61 F62I48-D59 HydrophobicContact CD1-CB 3.7Å; I48-D59 HydrophobicContact CG1-CB 4.38Å; D59-R61 PolarHBondContact O-N 2.93Å; D59-F62 PolarHBondContact N-O 2.74Å; D59-F62 WeakPolarHBondContact O-CB 3.3Å; D59-F62 PolarHBondContact O-N 2.82Å
60G97.2Very high97.2Very high62 Ų6278.7 Ų78.764%0.63938%0.384SS*.THydrogen-bonded Turntrans55.2-119.6-173.800000112.4F62G60-F62 VanDerWaalsContact C-N 3.32Å
61R97.7Very high97Very high55 Ų5581.6 Ų81.621%0.20840%0.396CS..THydrogen-bonded Turntrans-80.3-12.5178.5-66-169.7-57.5103.10.5113.5D59 K78 D79 D84D59-R61 PolarHBondContact O-N 2.93Å; R61-K78 WeakPolarHBondContact CB-O 3.35Å; R61-K78 WeakPolarHBondContact CD-O 3.29Å; R61-K78 PolarHBondContact NH1-O 2.84Å; R61-K78 PolarHBondContact O-N 2.03Å; R61-D79 PolarHBondContact NH1-O 2.87Å; R61-D84 IonicContact CZ-OD1 2.72Å; R61-D84 IonicContact CZ-OD2 3.08Å; R61-D84 IonicContact NH1-OD1 3.34Å; R61-D84 IonicContact NH1-OD2 3.66Å; R61-D84 PolarHBondContact NH1-OD2 2.97Å; R61-D84 VanDerWaalsContact NH2-CG 3.29Å; R61-D84 IonicContact NH2-OD1 3.7Å; R61-D84 PolarHBondContact NH2-OD1 2.76Å; R61-D84 IonicContact NH2-OD2 2.73Å; R61-D84 PolarHBondContact NH2-OD2 3.42Å; R61-D84 VanDerWaalsContact NH2-OD2 3.08Å
62F98.3Very high97Very high35 Ų3576 Ų7615%0.15438%0.378CS..EExtended strand (participates in β ladder)trans-92.7132.9-176.4-54.4-73.9000110.8L47 I48 E58 D59 G60 L75 H76 I77L47-F62 HydrophobicContact CD1-CD1 4.24Å; L47-F62 HydrophobicContact CD1-CD2 4.16Å; L47-F62 HydrophobicContact CD1-CE1 3.93Å; L47-F62 HydrophobicContact CD1-CE2 3.85Å; L47-F62 HydrophobicContact CD1-CG 4.35Å; L47-F62 HydrophobicContact CD1-CZ 3.74Å; L47-F62 HydrophobicContact CD2-CD1 3.79Å; L47-F62 HydrophobicContact CD2-CE1 3.91Å; L47-F62 HydrophobicContact CD2-CG 4.36Å; L47-F62 HydrophobicContact CG-CD1 4.24Å; L47-F62 HydrophobicContact CG-CE1 4.36Å; L47-F62 HydrophobicContact CG-CG 4.37Å; I48-F62 HydrophobicContact CD1-CB 4.19Å; I48-F62 HydrophobicContact CG2-CB 4.36Å; E58-F62 WeakPolarHBondContact CA-O 3.11Å; D59-F62 PolarHBondContact N-O 2.74Å; D59-F62 WeakPolarHBondContact O-CB 3.3Å; D59-F62 PolarHBondContact O-N 2.82Å; G60-F62 VanDerWaalsContact C-N 3.32Å; F62-L75 HydrophobicContact CB-CD1 4.23Å; F62-L75 HydrophobicContact CD1-CD1 4.42Å; F62-H76 CarbonylContact C-O 3.58Å; F62-H76 WeakPolarHBondContact CA-O 3.45Å; F62-I77 HydrophobicContact CD1-CB 4.42Å; F62-I77 HydrophobicContact CD1-CD1 4.42Å; F62-I77 HydrophobicContact CD1-CG1 3.93Å; F62-I77 HydrophobicContact CD1-CG2 4.09Å; F62-I77 HydrophobicContact CE1-CB 4.45Å; F62-I77 HydrophobicContact CE1-CD1 4.13Å; F62-I77 HydrophobicContact CE1-CG1 4.06Å; F62-I77 HydrophobicContact CE1-CG2 3.75Å
63T98.6Very high97Very high0 Ų075.3 Ų75.30%037%0.373CS..EExtended strand (participates in β ladder)trans-136122.1173.7-54.90000109.9K56 K57 E58 F65 H76K56-T63 HydrophobicContact CD-CG2 4.39Å; K56-T63 HydrophobicContact CG-CG2 3.99Å; K57-T63 CarbonylContact O-C 3.58Å; K57-T63 VanDerWaalsContact O-CA 3.3Å; K57-T63 WeakPolarHBondContact O-CA 3.44Å; E58-T63 HydrophobicContact CB-CG2 4.46Å; T63-F65 HydrophobicContact CG2-CD2 4.03Å; T63-F65 HydrophobicContact CG2-CE1 4.34Å; T63-F65 HydrophobicContact CG2-CE2 3.49Å; T63-F65 VanDerWaalsContact CG2-CE2 3.49Å; T63-F65 HydrophobicContact CG2-CZ 3.67Å; T63-H76 PolarHBondContact N-O 2.93Å; T63-H76 PolarHBondContact O-N 3.22Å
64I98.4Very high97.1Very high0 Ų069.9 Ų69.90%034%0.341CS..EExtended strand (participates in β ladder)trans-89.2130.4165.9-56.2168.1000108.7I48 I50 K56 K57 L73 S74 L75I48-I64 HydrophobicContact CB-CD1 4.27Å; I48-I64 HydrophobicContact CD1-CD1 4.39Å; I48-I64 HydrophobicContact CD1-CG1 4.29Å; I48-I64 HydrophobicContact CG1-CD1 3.9Å; I48-I64 HydrophobicContact CG1-CG1 4.31Å; I48-I64 HydrophobicContact CG2-CD1 3.8Å; I48-I64 HydrophobicContact CG2-CG1 3.84Å; I50-I64 HydrophobicContact CB-CB 4.38Å; I50-I64 HydrophobicContact CB-CD1 3.95Å; I50-I64 HydrophobicContact CB-CG2 4.17Å; I50-I64 HydrophobicContact CD1-CG2 4.32Å; I50-I64 HydrophobicContact CG2-CB 4.33Å; I50-I64 HydrophobicContact CG2-CD1 4.03Å; I50-I64 HydrophobicContact CG2-CG2 3.61Å; K56-I64 CarbonylContact C-O 3.51Å; K56-I64 VanDerWaalsContact CA-O 3.31Å; K56-I64 WeakPolarHBondContact CA-O 3.33Å; K57-I64 HydrophobicContact CB-CB 4.48Å; K57-I64 PolarHBondContact N-O 3.21Å; K57-I64 PolarHBondContact O-N 3.19Å; I64-L73 HydrophobicContact CG2-CB 4.44Å; I64-L73 HydrophobicContact CG2-CD1 4.45Å; I64-S74 CarbonylContact C-O 3.55Å; I64-S74 VanDerWaalsContact CA-O 3.27Å; I64-S74 WeakPolarHBondContact CA-O 3.46Å; I64-L75 HydrophobicContact CG1-CD1 4.36Å
65F98.2Very high97.1Very high80 Ų8067.3 Ų67.335%0.35132%0.323SS..EExtended strand (participates in β ladder)trans-106.1134.7160.6-63.6-88.5000108.8D55 K56 T63 L73 S74 H76D55-F65 WeakPolarHBondContact O-CA 3.23Å; K56-F65 HydrophobicContact CD-CE1 4.01Å; K56-F65 HydrophobicContact CG-CD1 4.25Å; K56-F65 HydrophobicContact CG-CE1 4.11Å; T63-F65 HydrophobicContact CG2-CD2 4.03Å; T63-F65 HydrophobicContact CG2-CE1 4.34Å; T63-F65 HydrophobicContact CG2-CE2 3.49Å; T63-F65 VanDerWaalsContact CG2-CE2 3.49Å; T63-F65 HydrophobicContact CG2-CZ 3.67Å; F65-L73 CarbonylContact O-C 3.59Å; F65-L73 WeakPolarHBondContact O-CA 3.28Å; F65-L73 WeakPolarHBondContact O-CB 3.39Å; F65-S74 PolarHBondContact N-O 2.98Å; F65-S74 PolarHBondContact O-N 3.07Å; F65-H76 AromaticContact CD2-CD2 3.51Å; F65-H76 AromaticContact CD2-CE1 3.92Å; F65-H76 AromaticContact CD2-CG 3.88Å; F65-H76 AromaticContact CD2-NE2 3.56Å; F65-H76 HydrophobicContact CE2-CB 4.26Å; F65-H76 AromaticContact CE2-CD2 3.84Å; F65-H76 AromaticContact CE2-CE1 3.82Å; F65-H76 AromaticContact CE2-CG 3.7Å; F65-H76 AromaticContact CE2-ND1 3.69Å; F65-H76 AromaticContact CE2-NE2 3.93Å
66F97.8Very high97.2Very high11 Ų1163.4 Ų63.45%0.04830%0.301CS..EExtended strand (participates in β ladder)trans-127.8125.7-177.4175-102.7000109.6Y25 F33 I50 S54 D55 K68 L73Y25-F66 AromaticContact CE1-CE2 3.71Å; Y25-F66 HydrophobicContact CE1-CE2 3.71Å; Y25-F66 HydrophobicContact CE1-CZ 4.36Å; Y25-F66 AromaticContact CZ-CE2 3.94Å; Y25-F66 WeakPolarHBondContact OH-CZ 3.37Å; F33-F66 HydrophobicContact CD1-CE2 4.28Å; F33-F66 HydrophobicContact CD2-CD2 4.14Å; F33-F66 AromaticContact CD2-CE2 3.69Å; F33-F66 HydrophobicContact CD2-CE2 3.69Å; F33-F66 HydrophobicContact CD2-CZ 4.25Å; F33-F66 AromaticContact CE1-CE2 3.98Å; F33-F66 HydrophobicContact CE1-CE2 3.98Å; F33-F66 HydrophobicContact CE2-CD2 4.26Å; F33-F66 AromaticContact CE2-CE2 3.37Å; F33-F66 HydrophobicContact CE2-CE2 3.37Å; F33-F66 AromaticContact CE2-CZ 3.62Å; F33-F66 HydrophobicContact CE2-CZ 3.62Å; F33-F66 HydrophobicContact CG-CD2 4.41Å; F33-F66 HydrophobicContact CG-CE2 4.16Å; F33-F66 AromaticContact CZ-CE2 3.53Å; F33-F66 HydrophobicContact CZ-CE2 3.53Å; F33-F66 AromaticContact CZ-CZ 3.92Å; F33-F66 HydrophobicContact CZ-CZ 3.92Å; I50-F66 HydrophobicContact CD1-CB 3.86Å; I50-F66 HydrophobicContact CG2-CB 4.25Å; S54-F66 VanDerWaalsContact O-CD1 3.3Å; S54-F66 WeakPolarHBondContact O-CD1 3.45Å; D55-F66 WeakPolarHBondContact CA-O 3.18Å; D55-F66 PolarHBondContact O-N 2.84Å; F66-K68 HydrophobicContact CD1-CB 4.45Å; F66-K68 HydrophobicContact CE1-CB 3.58Å; F66-K68 HydrophobicContact CE1-CD 4.42Å; F66-K68 HydrophobicContact CE1-CG 4.11Å; F66-K68 HydrophobicContact CZ-CB 3.95Å; F66-K68 HydrophobicContact CZ-CG 4.16Å; F66-L73 HydrophobicContact CD2-CB 4.14Å
67N96.6Very high97.2Very high54 Ų5459 Ų5929%0.28928%0.282SS..EExtended strand (participates in β ladder)trans-123.8101.6172.8167.9-1.3000109.7R69 E70 K71 N72N67-R69 PolarHBondContact O-N 3.22Å; N67-R69 WeakPolarHBondContact OD1-CB 3.1Å; N67-R69 PolarHBondContact OD1-N 3.18Å; N67-E70 WeakPolarHBondContact ND2-CG 2.97Å; N67-E70 PolarHBondContact ND2-OE1 3.23Å; N67-E70 PolarHBondContact ND2-OE2 2.95Å; N67-E70 VanDerWaalsContact ND2-OE2 3.16Å; N67-E70 PolarHBondContact O-N 3.01Å; N67-E70 PolarHBondContact OD1-N 3.16Å; N67-K71 PolarHBondContact O-N 2.91Å; N67-N72 WeakPolarHBondContact CB-OD1 3.31Å; N67-N72 PolarHBondContact N-O 2.98Å; N67-N72 PolarHBondContact O-N 2.73Å; N67-N72 PolarHBondContact O-OD1 2.87Å
68K94.4Very high97.2Very high120 Ų12058.1 Ų58.152%0.52228%0.278SS..THydrogen-bonded Turntrans-59.4-33.8-179.1-165.5169-177.71630113.2F66F66-K68 HydrophobicContact CD1-CB 4.45Å; F66-K68 HydrophobicContact CE1-CB 3.58Å; F66-K68 HydrophobicContact CE1-CD 4.42Å; F66-K68 HydrophobicContact CE1-CG 4.11Å; F66-K68 HydrophobicContact CZ-CB 3.95Å; F66-K68 HydrophobicContact CZ-CG 4.16Å
69R94.1Very high97.1Very high236 Ų23658 Ų5889%0.89128%0.28SS*.THydrogen-bonded Turntrans-71-42.5-176.6-177.3-178.6179.4-175.7-0.5110.8N67 K71N67-R69 PolarHBondContact O-N 3.22Å; N67-R69 WeakPolarHBondContact OD1-CB 3.1Å; N67-R69 PolarHBondContact OD1-N 3.18Å; R69-K71 VanDerWaalsContact C-N 3.31Å
70E95.4Very high97.2Very high124 Ų12453.6 Ų53.658%0.57926%0.257SS*.THydrogen-bonded Turntrans-85.8-6.6178.7-70.7172.4-163.300113N67 N72N67-E70 WeakPolarHBondContact ND2-CG 2.97Å; N67-E70 PolarHBondContact ND2-OE1 3.23Å; N67-E70 PolarHBondContact ND2-OE2 2.95Å; N67-E70 VanDerWaalsContact ND2-OE2 3.16Å; N67-E70 PolarHBondContact O-N 3.01Å; N67-E70 PolarHBondContact OD1-N 3.16Å; E70-N72 WeakPolarHBondContact CB-ND2 3.46Å; E70-N72 WeakPolarHBondContact CB-OD1 3.31Å; E70-N72 PolarHBondContact O-N 3.05Å; E70-N72 PolarHBondContact OE2-ND2 2.77Å
71K95.5Very high97.2Very high66 Ų6654.7 Ų54.729%0.28725%0.245SC..THydrogen-bonded Turntrans51.745.8-174.5-56.6-177.6174.9-1760112.2S24 Y25 E26 S28 N67 R69S24-K71 CarbonylContact C-O 3.57Å; S24-K71 VanDerWaalsContact CA-O 3.28Å; S24-K71 WeakPolarHBondContact CA-O 3.38Å; Y25-K71 HydrophobicContact CD1-CB 4.08Å; Y25-K71 VanDerWaalsContact CD1-O 3.23Å; Y25-K71 WeakPolarHBondContact CD1-O 3.17Å; Y25-K71 HydrophobicContact CD2-CB 4.27Å; Y25-K71 HydrophobicContact CE1-CB 3.82Å; Y25-K71 HydrophobicContact CE2-CB 4.02Å; Y25-K71 HydrophobicContact CE2-CD 4.43Å; Y25-K71 HydrophobicContact CE2-CG 4.08Å; Y25-K71 HydrophobicContact CG-CB 4.29Å; Y25-K71 PolarHBondContact N-O 2.79Å; Y25-K71 WeakPolarHBondContact O-CB 3.4Å; Y25-K71 WeakPolarHBondContact O-CD 3.43Å; E26-K71 PolarHBondContact O-NZ 2.88Å; S28-K71 WeakPolarHBondContact OG-CE 3.47Å; S28-K71 PolarHBondContact OG-NZ 2.94Å; N67-K71 PolarHBondContact O-N 2.91Å; R69-K71 VanDerWaalsContact C-N 3.31Å
72N96.1Very high97.1Very high50 Ų5056.9 Ų56.927%0.26727%0.266SS..EExtended strand (participates in β ladder)trans-128.6158.1178.961.73.8000110.7C23 N67 E70C23-N72 CarbonylContact O-C 3.59Å; C23-N72 VanDerWaalsContact O-CA 3.31Å; C23-N72 WeakPolarHBondContact O-CA 3.3Å; N67-N72 WeakPolarHBondContact CB-OD1 3.31Å; N67-N72 PolarHBondContact N-O 2.98Å; N67-N72 PolarHBondContact O-N 2.73Å; N67-N72 PolarHBondContact O-OD1 2.87Å; E70-N72 WeakPolarHBondContact CB-ND2 3.46Å; E70-N72 WeakPolarHBondContact CB-OD1 3.31Å; E70-N72 PolarHBondContact O-N 3.05Å; E70-N72 PolarHBondContact OE2-ND2 2.77Å
73L96.3Very high97Very high4 Ų457.6 Ų57.62%0.02128%0.284CS..EExtended strand (participates in β ladder)trans-147.6150.1168.765.3166.4000109.6C23 Y25 F33 I64 F65 F66C23-L73 HydrophobicContact CB-CD2 3.65Å; C23-L73 HydrophobicContact CB-CG 3.9Å; C23-L73 PolarHBondContact N-O 2.93Å; C23-L73 PolarHBondContact O-N 3.44Å; C23-L73 VanDerWaalsContact SG-CD2 3.59Å; Y25-L73 HydrophobicContact CD1-CD2 4.2Å; F33-L73 HydrophobicContact CB-CD1 3.62Å; F33-L73 HydrophobicContact CD1-CD1 4.13Å; F33-L73 HydrophobicContact CD1-CD2 4.22Å; F33-L73 HydrophobicContact CG-CD1 4.15Å; I64-L73 HydrophobicContact CG2-CB 4.44Å; I64-L73 HydrophobicContact CG2-CD1 4.45Å; F65-L73 CarbonylContact O-C 3.59Å; F65-L73 WeakPolarHBondContact O-CA 3.28Å; F65-L73 WeakPolarHBondContact O-CB 3.39Å; F66-L73 HydrophobicContact CD2-CB 4.14Å
74S97.6Very high96.9Very high14 Ų1458.5 Ų58.510%0.09829%0.289CS..EExtended strand (participates in β ladder)trans-127.2141174.261.60000110.5L21 N22 I64 F65 H76L21-S74 CarbonylContact O-C 3.51Å; L21-S74 WeakPolarHBondContact O-CA 3.43Å; N22-S74 WeakPolarHBondContact OD1-CB 3.3Å; I64-S74 CarbonylContact C-O 3.55Å; I64-S74 VanDerWaalsContact CA-O 3.27Å; I64-S74 WeakPolarHBondContact CA-O 3.46Å; F65-S74 PolarHBondContact N-O 2.98Å; F65-S74 PolarHBondContact O-N 3.07Å; S74-H76 PolarHBondContact OG-CD2 2.8Å; S74-H76 PolarHBondContact OG-NE2 3.04Å
75L98.3Very high96.8Very high0 Ų063.2 Ų63.20%032%0.322CS..EExtended strand (participates in β ladder)trans-99.4120.8166171.966.1000108.1L21 W35 L47 I48 F62 I64 I77 Y88L21-L75 HydrophobicContact CB-CB 4.28Å; L21-L75 HydrophobicContact CD1-CB 4.47Å; L21-L75 HydrophobicContact CD1-CD2 3.85Å; L21-L75 HydrophobicContact CD1-CG 4.31Å; L21-L75 PolarHBondContact N-O 3.35Å; L21-L75 PolarHBondContact O-N 3.38Å; W35-L75 HydrophobicContact CB-CD2 4.19Å; W35-L75 HydrophobicContact CD2-CB 3.69Å; W35-L75 HydrophobicContact CD2-CD2 3.86Å; W35-L75 HydrophobicContact CD2-CG 4.36Å; W35-L75 HydrophobicContact CE3-CB 4.1Å; W35-L75 HydrophobicContact CE3-CD2 3.82Å; W35-L75 HydrophobicContact CG-CB 4.12Å; W35-L75 HydrophobicContact CG-CD2 4.03Å; W35-L75 HydrophobicContact CH2-CB 4.19Å; W35-L75 HydrophobicContact CZ2-CB 3.8Å; W35-L75 HydrophobicContact CZ3-CB 4.33Å; W35-L75 HydrophobicContact CZ3-CD2 4.48Å; L47-L75 HydrophobicContact CD2-CD2 3.7Å; I48-L75 HydrophobicContact CG2-CD1 3.85Å; F62-L75 HydrophobicContact CB-CD1 4.23Å; F62-L75 HydrophobicContact CD1-CD1 4.42Å; I64-L75 HydrophobicContact CG1-CD1 4.36Å; L75-I77 HydrophobicContact CD2-CD1 4.48Å; L75-I77 HydrophobicContact CD2-CG1 4.45Å; L75-I77 HydrophobicContact CG-CG1 4.22Å; L75-Y88 HydrophobicContact CD2-CD1 3.87Å; L75-Y88 HydrophobicContact CD2-CE1 4.32Å
76H98.1Very high96.8Very high40 Ų4060.7 Ų60.719%0.18532%0.316CS..EExtended strand (participates in β ladder)trans-104.2126.5174.3-69.3-137.6000108.4T18 A19 F62 T63 F65 S74T18-H76 HydrophobicContact CG2-CB 4.28Å; A19-H76 CarbonylContact O-C 3.55Å; A19-H76 WeakPolarHBondContact O-CA 3.48Å; F62-H76 CarbonylContact C-O 3.58Å; F62-H76 WeakPolarHBondContact CA-O 3.45Å; T63-H76 PolarHBondContact N-O 2.93Å; T63-H76 PolarHBondContact O-N 3.22Å; F65-H76 AromaticContact CD2-CD2 3.51Å; F65-H76 AromaticContact CD2-CE1 3.92Å; F65-H76 AromaticContact CD2-CG 3.88Å; F65-H76 AromaticContact CD2-NE2 3.56Å; F65-H76 HydrophobicContact CE2-CB 4.26Å; F65-H76 AromaticContact CE2-CD2 3.84Å; F65-H76 AromaticContact CE2-CE1 3.82Å; F65-H76 AromaticContact CE2-CG 3.7Å; F65-H76 AromaticContact CE2-ND1 3.69Å; F65-H76 AromaticContact CE2-NE2 3.93Å; S74-H76 PolarHBondContact OG-CD2 2.8Å; S74-H76 PolarHBondContact OG-NE2 3.04Å
77I98.2Very high96.7Very high3 Ų363.8 Ų63.82%0.01534%0.336CS..EExtended strand (participates in β ladder)trans-111.5101.9174.3-46.6-179.9000106.1T18 A19 L21 F62 L75 S80 Y88T18-I77 CarbonylContact C-O 3.48Å; T18-I77 VanDerWaalsContact CA-O 3.29Å; T18-I77 WeakPolarHBondContact CA-O 3.33Å; A19-I77 HydrophobicContact CB-CB 4.2Å; A19-I77 PolarHBondContact N-O 2.91Å; A19-I77 PolarHBondContact O-N 2.88Å; L21-I77 HydrophobicContact CD1-CD1 4.08Å; F62-I77 HydrophobicContact CD1-CB 4.42Å; F62-I77 HydrophobicContact CD1-CD1 4.42Å; F62-I77 HydrophobicContact CD1-CG1 3.93Å; F62-I77 HydrophobicContact CD1-CG2 4.09Å; F62-I77 HydrophobicContact CE1-CB 4.45Å; F62-I77 HydrophobicContact CE1-CD1 4.13Å; F62-I77 HydrophobicContact CE1-CG1 4.06Å; F62-I77 HydrophobicContact CE1-CG2 3.75Å; L75-I77 HydrophobicContact CD2-CD1 4.48Å; L75-I77 HydrophobicContact CD2-CG1 4.45Å; L75-I77 HydrophobicContact CG-CG1 4.22Å; I77-S80 PolarHBondContact O-OG 3.33Å; I77-Y88 HydrophobicContact CD1-CD1 4.43Å; I77-Y88 HydrophobicContact CD1-CE1 3.66Å; I77-Y88 HydrophobicContact CD1-CE2 4.2Å
78K98.1Very high96.7Very high84 Ų8462.3 Ų62.337%0.36533%0.326SS..SBendtrans-75.4153178-62.9176.1-172.4164.40109.7E58 R61 S80E58-K78 IonicContact OE1-NZ 3.34Å; E58-K78 PolarHBondContact OE1-NZ 3.29Å; R61-K78 WeakPolarHBondContact CB-O 3.35Å; R61-K78 WeakPolarHBondContact CD-O 3.29Å; R61-K78 PolarHBondContact NH1-O 2.84Å; R61-K78 PolarHBondContact O-N 2.03Å; K78-S80 PolarHBondContact O-N 3.44Å
79D97.8Very high96.8Very high83 Ų8360.2 Ų60.244%0.44432%0.317SS..SBendtrans49.460.2175.7-177.150.2000110.7R61 Q81R61-D79 PolarHBondContact NH1-O 2.87Å; D79-Q81 PolarHBondContact O-N 2.88Å; D79-Q81 PolarHBondContact OD2-NE2 2.85Å
80S97.9Very high96.9Very high4 Ų449.6 Ų49.63%0.02828%0.279CS..  trans-59.1137.5-173.4-58.90000110.6E15 G16 E17 A19 I77 K78 D84E15-S80 CarbonylContact C-O 3.6Å; E15-S80 VanDerWaalsContact CA-O 3.29Å; E15-S80 WeakPolarHBondContact CA-O 3.48Å; E15-S80 WeakPolarHBondContact CG-O 3.29Å; G16-S80 PolarHBondContact N-O 3.42Å; E17-S80 VanDerWaalsContact O-CB 3.31Å; E17-S80 WeakPolarHBondContact O-CB 3.31Å; E17-S80 PolarHBondContact O-N 2.86Å; E17-S80 PolarHBondContact O-OG 2.7Å; A19-S80 PolarHBondContact N-OG 3.49Å; I77-S80 PolarHBondContact O-OG 3.33Å; K78-S80 PolarHBondContact O-N 3.44Å; S80-D84 WeakPolarHBondContact CA-OD2 3.31Å
81Q97.8Very high97Very high86 Ų8645.4 Ų45.440%0.40227%0.265SS..  trans-121.2157.1-178.2-66.6170.61700110.1D79 G83 D84D79-Q81 PolarHBondContact O-N 2.88Å; D79-Q81 PolarHBondContact OD2-NE2 2.85Å; Q81-G83 PolarHBondContact O-N 3.3Å; Q81-G83 VanDerWaalsContact O-N 3.08Å; Q81-D84 PolarHBondContact N-OD2 3.25Å; Q81-D84 WeakPolarHBondContact O-CB 3.46Å; Q81-D84 PolarHBondContact O-N 3.29Å
82P96.1Very high97Very high100 Ų10043.2 Ų43.265%0.64926%0.26SS*.G310 helixtrans-53.6-31.8174.9-28.235.7000113.5D84 S85P82-D84 PolarHBondContact O-N 3.13Å; P82-S85 WeakPolarHBondContact O-CB 3.5Å; P82-S85 PolarHBondContact O-N 3.37Å
83G95.8Very high96.9Very high51 Ų5145 Ų4553%0.52628%0.276SS..G310 helixtrans-68.3-9.717500000115.2F39 Q81 S85F39-G83 VanDerWaalsContact CE1-O 3.22Å; F39-G83 WeakPolarHBondContact CE1-O 3.18Å; Q81-G83 PolarHBondContact O-N 3.3Å; Q81-G83 VanDerWaalsContact O-N 3.08Å; G83-S85 VanDerWaalsContact C-N 3.3Å
84D96.8Very high96.9Very high19 Ų1947.1 Ų47.110%0.10229%0.289CS..G310 helixtrans-84.5-5.4174.5-62.9-35.9000112.6R61 S80 Q81 P82 A86 Y88R61-D84 IonicContact CZ-OD1 2.72Å; R61-D84 IonicContact CZ-OD2 3.08Å; R61-D84 IonicContact NH1-OD1 3.34Å; R61-D84 IonicContact NH1-OD2 3.66Å; R61-D84 PolarHBondContact NH1-OD2 2.97Å; R61-D84 VanDerWaalsContact NH2-CG 3.29Å; R61-D84 IonicContact NH2-OD1 3.7Å; R61-D84 PolarHBondContact NH2-OD1 2.76Å; R61-D84 IonicContact NH2-OD2 2.73Å; R61-D84 PolarHBondContact NH2-OD2 3.42Å; R61-D84 VanDerWaalsContact NH2-OD2 3.08Å; S80-D84 WeakPolarHBondContact CA-OD2 3.31Å; Q81-D84 PolarHBondContact N-OD2 3.25Å; Q81-D84 WeakPolarHBondContact O-CB 3.46Å; Q81-D84 PolarHBondContact O-N 3.29Å; P82-D84 PolarHBondContact O-N 3.13Å; D84-A86 PolarHBondContact O-N 2.81Å; D84-Y88 VanDerWaalsContact O-CE2 3.3Å; D84-Y88 WeakPolarHBondContact O-CE2 3.41Å; D84-Y88 PolarHBondContact O-OH 3.44Å
85S96.8Very high96.9Very high98 Ų9848.8 Ų48.869%0.68530%0.299SS*.  trans-67.399.9179.4179.20000110.9P82 G83P82-S85 WeakPolarHBondContact O-CB 3.5Å; P82-S85 PolarHBondContact O-N 3.37Å; G83-S85 VanDerWaalsContact C-N 3.3Å
86A96.9Very high96.8Very high28 Ų2851.5 Ų51.523%0.23132%0.316CS..SBendtrans-155.2169.9-17500000111.2Q37 Q38 F39 D84 Y88Q37-A86 HydrophobicContact CG-CB 3.56Å; Q38-A86 WeakPolarHBondContact O-CB 3.42Å; F39-A86 HydrophobicContact CD1-CB 3.85Å; F39-A86 HydrophobicContact CE1-CB 3.88Å; D84-A86 PolarHBondContact O-N 2.81Å; A86-Y88 HydrophobicContact CB-CD2 4.47Å; A86-Y88 HydrophobicContact CB-CE2 3.9Å; A86-Y88 WeakPolarHBondContact O-CD2 3.38Å
87T96.6Very high96.8Very high75 Ų7552.2 Ų52.246%0.4632%0.323SS..EExtended strand (participates in β ladder)trans-85.5128.5164.7-53.70000109Q38 F89Q38-T87 PolarHBondContact N-O 2.93Å; Q38-T87 PolarHBondContact O-N 2.97Å; T87-F89 HydrophobicContact CG2-CD1 4.46Å; T87-F89 HydrophobicContact CG2-CD2 4.36Å; T87-F89 HydrophobicContact CG2-CE1 3.76Å; T87-F89 HydrophobicContact CG2-CE2 3.65Å; T87-F89 HydrophobicContact CG2-CZ 3.31Å
88Y96.9Very high96.7Very high23 Ų2355.3 Ų55.39%0.0934%0.343CS..EExtended strand (participates in β ladder)trans-110127.5178.2-66.7-97.3000110.6Q6 L21 Y36 Q37 L47 L75 I77 D84 A86Q6-Y88 PolarHBondContact NE2-O 2.92Å; L21-Y88 HydrophobicContact CD1-CD1 4Å; L21-Y88 HydrophobicContact CD1-CD2 3.92Å; L21-Y88 HydrophobicContact CD1-CG 3.64Å; Y36-Y88 CarbonylContact O-C 3.44Å; Y36-Y88 VanDerWaalsContact O-CA 3.3Å; Y36-Y88 WeakPolarHBondContact O-CA 3.39Å; Q37-Y88 HydrophobicContact CB-CD1 4.34Å; Q37-Y88 HydrophobicContact CB-CE1 4.16Å; Q37-Y88 HydrophobicContact CG-CD1 4.38Å; Q37-Y88 HydrophobicContact CG-CE1 3.87Å; Q37-Y88 PolarHBondContact NE2-OH 2.81Å; L47-Y88 HydrophobicContact CD2-CD1 3.99Å; L47-Y88 HydrophobicContact CD2-CE1 3.73Å; L75-Y88 HydrophobicContact CD2-CD1 3.87Å; L75-Y88 HydrophobicContact CD2-CE1 4.32Å; I77-Y88 HydrophobicContact CD1-CD1 4.43Å; I77-Y88 HydrophobicContact CD1-CE1 3.66Å; I77-Y88 HydrophobicContact CD1-CE2 4.2Å; D84-Y88 VanDerWaalsContact O-CE2 3.3Å; D84-Y88 WeakPolarHBondContact O-CE2 3.41Å; D84-Y88 PolarHBondContact O-OH 3.44Å; A86-Y88 HydrophobicContact CB-CD2 4.47Å; A86-Y88 HydrophobicContact CB-CE2 3.9Å; A86-Y88 WeakPolarHBondContact O-CD2 3.38Å
89F96.1Very high96.6Very high76 Ų7653.3 Ų53.333%0.33334%0.341SS..EExtended strand (participates in β ladder)trans-112.3131178.6-55-84.4000110.8W35 Y36 Q38 P44 T87W35-F89 CarbonylContact C-O 3.49Å; W35-F89 WeakPolarHBondContact CA-O 3.31Å; Y36-F89 PolarHBondContact N-O 2.96Å; Y36-F89 PolarHBondContact O-N 2.88Å; Q38-F89 HydrophobicContact CB-CD2 4.46Å; Q38-F89 HydrophobicContact CB-CE2 3.75Å; P44-F89 HydrophobicContact CB-CD2 4.4Å; P44-F89 HydrophobicContact CG-CD2 4.44Å; P44-F89 HydrophobicContact CG-CE2 4.2Å; T87-F89 HydrophobicContact CG2-CD1 4.46Å; T87-F89 HydrophobicContact CG2-CD2 4.36Å; T87-F89 HydrophobicContact CG2-CE1 3.76Å; T87-F89 HydrophobicContact CG2-CE2 3.65Å; T87-F89 HydrophobicContact CG2-CZ 3.31Å
90C96.5Very high96.5Very high13 Ų1351.2 Ų51.29%0.08833%0.334CS..EExtended strand (participates in β ladder)trans-95134.9167.61770000109.5V4 Q6 C23 W35V4-C90 HydrophobicContact CG1-CB 4.39Å; Q6-C90 HydrophobicContact CG-CB 3.9Å; C23-C90 HydrophobicContact CB-CB 3.53Å; C23-C90 WeakPolarHBondContact CB-SG 3.37Å; C23-C90 WeakPolarHBondContact SG-CB 3.18Å; C23-C90 CovalentContact SG-SG 2.03Å; C23-C90 PolarHBondContact SG-SG 3.46Å; W35-C90 HydrophobicContact CD2-CB 4.25Å; W35-C90 HydrophobicContact CE3-CB 4.11Å; W35-C90 HydrophobicContact CH2-CB 3.78Å; W35-C90 HydrophobicContact CZ2-CB 3.9Å; W35-C90 HydrophobicContact CZ3-CB 3.88Å
91A96.3Very high96.4Very high36 Ų3654.8 Ų54.830%0.29836%0.357SS..  trans-131.3165.7171.300000111F33 P34 Y36F33-A91 WeakPolarHBondContact CA-O 3.35Å; P34-A91 WeakPolarHBondContact CD-O 3.28Å; P34-A91 HydrophobicContact CG-CB 4.11Å; P34-A91 PolarHBondContact O-N 2.87Å; Y36-A91 HydrophobicContact CE2-CB 4.39Å
92A96Very high96.2Very high20 Ų2052.3 Ų52.317%0.16535%0.354CS..  trans-147.6140.5177.800000109.9V4 F30 Y32 F33V4-A92 HydrophobicContact CG2-CB 3.66Å; F30-A92 HydrophobicContact CB-CB 4.1Å; F30-A92 HydrophobicContact CD2-CB 3.35Å; F30-A92 HydrophobicContact CE2-CB 3.81Å; F30-A92 HydrophobicContact CG-CB 3.86Å; Y32-A92 WeakPolarHBondContact O-CA 2.97Å; F33-A92 HydrophobicContact CD1-CB 3.62Å; F33-A92 HydrophobicContact CE1-CB 3.61Å
93S94.1Very high96.3Very high88 Ų8847.9 Ų47.962%0.61533%0.327SS*.  trans-143.80177.361.10000112F30 D31 Y32F30-S93 CarbonylContact C-O 3.54Å; F30-S93 WeakPolarHBondContact CA-O 3.18Å; F30-S93 VanDerWaalsContact CD1-C 3.43Å; F30-S93 VanDerWaalsContact CD1-OXT 3.31Å; F30-S93 WeakPolarHBondContact CD1-OXT 3.3Å; D31-S93 PolarHBondContact N-O 3.27Å; Y32-S93 PolarHBondContact N-O 2.98Å; Y32-S93 PolarHBondContact O-N 3.3Å

Retrieved 93 of 93 residues in 119 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).