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T cell receptor alpha variable 14D-2

AlphaFold DB , UniProt , Accession A0A075B612, Species MOUSE (Mus musculus, Mouse), Gene Trav14n-2, Length 92 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1Q52.3Low88.7Confident225 Ų225110.1 Ų110.1100%1.05155%0.553SS**  0139.40-110.3167.4-25.900108Q3Q1-Q3 PolarHBondContact O-N 3.01Å
2Q64.4Low89.4Confident139 Ų139112.3 Ų112.365%0.6558%0.576SS**  trans-85.2109.5179.4-150167.125.600108.3V4Q2-V4 VanDerWaalsContact C-N 3.26Å; Q2-V4 WeakPolarHBondContact CG-O 3.43Å; Q2-V4 PolarHBondContact O-N 3.19Å
3Q86.5Confident90Very high107 Ų107107 Ų10750%0.555%0.553SS.*SBendtrans-73.6-20-172.3-71.3177.6-37.500113.4Q1 Y25 E26 F30Q1-Q3 PolarHBondContact O-N 3.01Å; Q3-Y25 WeakPolarHBondContact O-CA 3.16Å; Q3-E26 PolarHBondContact O-N 3.35Å; Q3-E26 VanDerWaalsContact O-N 3.14Å; Q3-F30 HydrophobicContact CB-CE2 4.28Å; Q3-F30 HydrophobicContact CB-CZ 4.29Å; Q3-F30 HydrophobicContact CG-CZ 4.31Å
4V94.3Very high90.6Very high27 Ų27113.8 Ų113.816%0.16457%0.568CS.*EExtended strand (participates in β ladder)trans-133.2151.4177-62.60000111.7Q2 S24 A92Q2-V4 VanDerWaalsContact C-N 3.26Å; Q2-V4 WeakPolarHBondContact CG-O 3.43Å; Q2-V4 PolarHBondContact O-N 3.19Å; V4-S24 CarbonylContact C-O 3.56Å; V4-S24 WeakPolarHBondContact CA-O 3.34Å; V4-A92 HydrophobicContact CG1-CB 3.57Å
5R96.4Very high91.1Very high145 Ų145116 Ų11655%0.54758%0.576SS.*EExtended strand (participates in β ladder)trans-129.4122.4172.5-59.4173.8-177.5-95.5-1.4109.3C23 S24 E26R5-C23 CarbonylContact O-C 3.55Å; R5-C23 WeakPolarHBondContact O-CA 3.37Å; R5-S24 PolarHBondContact N-O 2.74Å; R5-S24 PolarHBondContact O-N 3.01Å; R5-S24 PolarHBondContact O-OG 2.78Å; R5-E26 IonicContact NE-OE1 3.32Å; R5-E26 IonicContact NH2-OE1 3.56Å
6Q97Very high91.5Very high69 Ų69111.2 Ų111.232%0.32257%0.565SS.*EExtended strand (participates in β ladder)trans-105.1147.5-178.5-71.9-179-11100112.4N22 C23 Y88 C90Q6-N22 CarbonylContact C-O 3.54Å; Q6-N22 VanDerWaalsContact CA-O 3.24Å; Q6-N22 WeakPolarHBondContact CA-O 3.38Å; Q6-C23 HydrophobicContact CG-CB 4.16Å; Q6-Y88 PolarHBondContact NE2-O 3.03Å; Q6-C90 VanDerWaalsContact CD-N 3.26Å; Q6-C90 HydrophobicContact CG-CB 3.72Å
7S97.1Very high91.9Very high61 Ų61110.6 Ų110.643%0.42756%0.56SS.*EExtended strand (participates in β ladder)trans-150.7149.7173.361.90000112.3N22S7-N22 PolarHBondContact N-O 3.25Å; S7-N22 WeakPolarHBondContact O-CA 3.34Å; S7-N22 WeakPolarHBondContact O-CB 3.45Å; S7-N22 PolarHBondContact O-N 3.48Å
8P97.8Very high92.3Very high54 Ų54108.4 Ų108.435%0.35155%0.552SS.*  cis-70.9169.5-8.934.4-38.4000112.3S10 L11P8-S10 VanDerWaalsContact C-N 3.33Å; P8-S10 WeakPolarHBondContact CB-O 3.28Å; P8-S10 WeakPolarHBondContact CG-O 3.31Å; P8-L11 HydrophobicContact CG-CB 3.91Å; P8-L11 HydrophobicContact CG-CD1 4.2Å; P8-L11 HydrophobicContact CG-CG 4.47Å
9Q95.7Very high92.6Very high206 Ų206103.3 Ų103.396%0.96353%0.528SS*.SBendtrans-71.7-29.6175.3-70.8-178.4-15.900112.8
10S96.7Very high92.9Very high100 Ų100101.6 Ų101.670%0.69952%0.519SS*.SBendtrans-146.1146.4175.5-179.80000108.2P8P8-S10 VanDerWaalsContact C-N 3.33Å; P8-S10 WeakPolarHBondContact CB-O 3.28Å; P8-S10 WeakPolarHBondContact CG-O 3.31Å
11L97.1Very high93.1Very high78 Ų7897.7 Ų97.741%0.40850%0.5SS..  trans-142.4130.2-178.4-177.165.5000108.9P8 V13 A19 L21P8-L11 HydrophobicContact CG-CB 3.91Å; P8-L11 HydrophobicContact CG-CD1 4.2Å; P8-L11 HydrophobicContact CG-CG 4.47Å; L11-V13 HydrophobicContact CD1-CG2 4.09Å; L11-V13 HydrophobicContact CD2-CG2 3.64Å; L11-V13 HydrophobicContact CG-CG2 3.53Å; L11-A19 HydrophobicContact CD2-CB 3.93Å; L11-L21 HydrophobicContact CD2-CD2 4.26Å
12T97.6Very high95.3Very high136 Ų13690.2 Ų90.283%0.83447%0.467SS*.  trans-114.2129.5169.3-55.30000107.5
13V97.3Very high96.9Very high44 Ų4483.8 Ų83.827%0.26744%0.437SS..  trans-133.8144.7-175.6-172.60000108.3L11 E17 A19L11-V13 HydrophobicContact CD1-CG2 4.09Å; L11-V13 HydrophobicContact CD2-CG2 3.64Å; L11-V13 HydrophobicContact CG-CG2 3.53Å; V13-E17 HydrophobicContact CG1-CB 3.56Å; V13-A19 HydrophobicContact CG2-CB 3.84Å
14W97.9Very high97.4Very high202 Ų20280.8 Ų80.877%0.76543%0.428SS*.  trans-76.9153.5174.4-64104.6000111.4G16 E17W14-G16 PolarHBondContact O-N 3.08Å; W14-E17 HydrophobicContact CB-CG 4.06Å; W14-E17 PolarHBondContact N-OE2 2.86Å; W14-E17 WeakPolarHBondContact O-CB 3.41Å; W14-E17 PolarHBondContact O-N 3.05Å; W14-E17 VanDerWaalsContact O-N 3.1Å
15E98Very high97.4Very high147 Ų14780 Ų8069%0.68742%0.422SS*.THydrogen-bonded Turntrans-56.1137172.8-172.6176.9175.100110.5E17 S80E15-E17 PolarHBondContact O-N 3.21Å; E15-S80 CarbonylContact C-O 3.54Å; E15-S80 VanDerWaalsContact CA-O 3.28Å; E15-S80 WeakPolarHBondContact CA-O 3.36Å; E15-S80 WeakPolarHBondContact CG-O 3.24Å
16G97.9Very high97.2Very high39 Ų3977.1 Ų77.140%0.40242%0.415SS..THydrogen-bonded Turntrans82.1-16.6-176.100000115W14 S80W14-G16 PolarHBondContact O-N 3.08Å; G16-S80 PolarHBondContact N-O 2.94Å
17E98.4Very high97Very high102 Ų10277 Ų7748%0.47742%0.417SS..SBendtrans-78.8172177-69.1-167.9141.600112.4V13 W14 E15 S80V13-E17 HydrophobicContact CG1-CB 3.56Å; W14-E17 HydrophobicContact CB-CG 4.06Å; W14-E17 PolarHBondContact N-OE2 2.86Å; W14-E17 WeakPolarHBondContact O-CB 3.41Å; W14-E17 PolarHBondContact O-N 3.05Å; W14-E17 VanDerWaalsContact O-N 3.1Å; E15-E17 PolarHBondContact O-N 3.21Å; E17-S80 VanDerWaalsContact O-CB 3.27Å; E17-S80 WeakPolarHBondContact O-CB 3.27Å; E17-S80 PolarHBondContact O-N 3.25Å; E17-S80 PolarHBondContact O-OG 3.14Å
18T98.5Very high96.6Very high70 Ų7077.5 Ų77.543%0.42942%0.42SS..PPolyproline II helixtrans-97.4119.8178.4-58.80000111.3I20 H76 I77 T78T18-I20 HydrophobicContact CG2-CG1 4.03Å; T18-H76 HydrophobicContact CG2-CB 4.5Å; T18-I77 CarbonylContact C-O 3.44Å; T18-I77 VanDerWaalsContact CA-O 3.28Å; T18-I77 WeakPolarHBondContact CA-O 3.43Å; T18-T78 HydrophobicContact CG2-CG2 4.31Å
19A98.3Very high96.3Very high11 Ų1180.1 Ų80.19%0.09144%0.435CS..EExtended strand (participates in β ladder)trans-83.9135.3168.300000110.4L11 V13 H76 I77L11-A19 HydrophobicContact CD2-CB 3.93Å; V13-A19 HydrophobicContact CG2-CB 3.84Å; A19-H76 WeakPolarHBondContact O-CA 3.46Å; A19-I77 HydrophobicContact CB-CB 4.16Å; A19-I77 HydrophobicContact CB-CG1 4.46Å; A19-I77 PolarHBondContact N-O 2.82Å; A19-I77 PolarHBondContact O-N 2.81Å
20I98.5Very high96.1Very high69 Ų6972 Ų7235%0.35440%0.397SS..EExtended strand (participates in β ladder)trans-126.4117.7178.4-56.8176.9000109.3T18 L75T18-I20 HydrophobicContact CG2-CG1 4.03Å; I20-L75 WeakPolarHBondContact CA-O 3.16Å
21L98.4Very high96Very high20 Ų2072.3 Ų72.311%0.10539%0.391CS..EExtended strand (participates in β ladder)trans-113.2130.8175.4-61.7168.1000108.7L11 W35 S74 L75 Y88L11-L21 HydrophobicContact CD2-CD2 4.26Å; L21-W35 HydrophobicContact CB-CH2 3.66Å; L21-W35 HydrophobicContact CB-CZ2 4.44Å; L21-W35 HydrophobicContact CB-CZ3 3.98Å; L21-W35 HydrophobicContact CD1-CZ3 4.19Å; L21-S74 CarbonylContact O-C 3.58Å; L21-S74 WeakPolarHBondContact O-CA 3.22Å; L21-S74 WeakPolarHBondContact O-CB 3.2Å; L21-L75 HydrophobicContact CB-CB 4.38Å; L21-L75 HydrophobicContact CD1-CD2 4.23Å; L21-L75 PolarHBondContact N-O 2.93Å; L21-L75 PolarHBondContact O-N 3.42Å; L21-Y88 VanDerWaalsContact CD1-CB 3.44Å; L21-Y88 HydrophobicContact CD1-CD1 4.02Å; L21-Y88 HydrophobicContact CD1-CD2 3.81Å; L21-Y88 HydrophobicContact CD1-CG 3.48Å; L21-Y88 VanDerWaalsContact CD1-CG 3.48Å
22N98.3Very high95.9Very high69 Ų6972.3 Ų72.337%0.36939%0.386SS..EExtended strand (participates in β ladder)trans-109.2148-177.9-59.7-77.9000110.3Q6 S7Q6-N22 CarbonylContact C-O 3.54Å; Q6-N22 VanDerWaalsContact CA-O 3.24Å; Q6-N22 WeakPolarHBondContact CA-O 3.38Å; S7-N22 PolarHBondContact N-O 3.25Å; S7-N22 WeakPolarHBondContact O-CA 3.34Å; S7-N22 WeakPolarHBondContact O-CB 3.45Å; S7-N22 PolarHBondContact O-N 3.48Å
23C97.4Very high95.9Very high3 Ų365.8 Ų65.82%0.0235%0.346CS..EExtended strand (participates in β ladder)trans-141.5135.2175.7-178.50000109R5 Q6 W35 K72 L73 C90R5-C23 CarbonylContact O-C 3.55Å; R5-C23 WeakPolarHBondContact O-CA 3.37Å; Q6-C23 HydrophobicContact CG-CB 4.16Å; C23-W35 HydrophobicContact CB-CH2 4.17Å; C23-W35 HydrophobicContact CB-CZ2 3.78Å; C23-K72 CarbonylContact O-C 3.55Å; C23-K72 WeakPolarHBondContact O-CA 2.87Å; C23-L73 HydrophobicContact CB-CD2 3.57Å; C23-L73 HydrophobicContact CB-CG 3.94Å; C23-L73 PolarHBondContact N-O 3.27Å; C23-L73 PolarHBondContact O-N 2.95Å; C23-C90 HydrophobicContact CB-CB 3.52Å; C23-C90 WeakPolarHBondContact CB-SG 3.44Å; C23-C90 WeakPolarHBondContact SG-CB 3.15Å; C23-C90 CovalentContact SG-SG 2.04Å; C23-C90 PolarHBondContact SG-SG 3.27Å
24S96.6Very high95.9Very high44 Ų4464 Ų6431%0.30834%0.335SS..EExtended strand (participates in β ladder)trans-119.6148170.754.20000109.2V4 R5 K71V4-S24 CarbonylContact C-O 3.56Å; V4-S24 WeakPolarHBondContact CA-O 3.34Å; R5-S24 PolarHBondContact N-O 2.74Å; R5-S24 PolarHBondContact O-N 3.01Å; R5-S24 PolarHBondContact O-OG 2.78Å; S24-K71 VanDerWaalsContact CA-O 3.28Å; S24-K71 WeakPolarHBondContact CA-O 3.38Å
25Y94.8Very high95.9Very high10 Ų1054.4 Ų54.44%0.03930%0.299CS..EExtended strand (participates in β ladder)trans-131.4154.2-177.566.2-89000110.8Q3 D27 F30 F33 F66 K71 L73 A92Q3-Y25 WeakPolarHBondContact O-CA 3.16Å; Y25-D27 WeakPolarHBondContact CD2-O 3.47Å; Y25-D27 VanDerWaalsContact CE2-O 3.28Å; Y25-D27 WeakPolarHBondContact CE2-O 3.33Å; Y25-F30 HydrophobicContact CD2-CD2 4.36Å; Y25-F33 HydrophobicContact CD1-CD1 4.28Å; Y25-F33 AromaticContact CD1-CE1 3.62Å; Y25-F33 HydrophobicContact CD1-CE1 3.62Å; Y25-F33 HydrophobicContact CD1-CZ 4.41Å; Y25-F33 AromaticContact CD2-CE1 3.9Å; Y25-F33 HydrophobicContact CD2-CE1 3.9Å; Y25-F33 HydrophobicContact CD2-CZ 4.29Å; Y25-F33 HydrophobicContact CE1-CD1 4.42Å; Y25-F33 AromaticContact CE1-CE1 3.64Å; Y25-F33 HydrophobicContact CE1-CE1 3.64Å; Y25-F33 HydrophobicContact CE1-CZ 4.01Å; Y25-F33 AromaticContact CE2-CE1 3.92Å; Y25-F33 HydrophobicContact CE2-CE1 3.92Å; Y25-F33 AromaticContact CE2-CZ 3.88Å; Y25-F33 HydrophobicContact CE2-CZ 3.88Å; Y25-F33 AromaticContact CG-CE1 3.76Å; Y25-F33 HydrophobicContact CG-CE1 3.76Å; Y25-F33 AromaticContact CZ-CE1 3.79Å; Y25-F33 AromaticContact CZ-CZ 3.73Å; Y25-F66 AromaticContact CE1-CE2 3.71Å; Y25-F66 HydrophobicContact CE1-CE2 3.71Å; Y25-F66 HydrophobicContact CE1-CZ 4.2Å; Y25-F66 VanDerWaalsContact OH-CZ 3.31Å; Y25-F66 WeakPolarHBondContact OH-CZ 3.29Å; Y25-K71 HydrophobicContact CD1-CB 4.13Å; Y25-K71 VanDerWaalsContact CD1-O 3.27Å; Y25-K71 WeakPolarHBondContact CD1-O 3.34Å; Y25-K71 HydrophobicContact CD2-CB 4.17Å; Y25-K71 HydrophobicContact CE1-CB 3.87Å; Y25-K71 HydrophobicContact CE2-CB 3.92Å; Y25-K71 HydrophobicContact CE2-CD 4.4Å; Y25-K71 HydrophobicContact CE2-CG 4.04Å; Y25-K71 HydrophobicContact CG-CB 4.27Å; Y25-K71 PolarHBondContact N-O 2.97Å; Y25-K71 VanDerWaalsContact O-CB 3.23Å; Y25-K71 WeakPolarHBondContact O-CB 3.37Å; Y25-K71 WeakPolarHBondContact O-CD 3.4Å; Y25-L73 HydrophobicContact CD1-CD2 4.45Å; Y25-A92 HydrophobicContact CG-CB 4.28Å
26E93Very high95.9Very high85 Ų8550.9 Ų50.940%0.39728%0.28SS..SBendtrans-97.7-41.4-174.5-66.6-177.4-177.400112.5Q3 R5 K71Q3-E26 PolarHBondContact O-N 3.35Å; Q3-E26 VanDerWaalsContact O-N 3.14Å; R5-E26 IonicContact NE-OE1 3.32Å; R5-E26 IonicContact NH2-OE1 3.56Å; E26-K71 PolarHBondContact O-NZ 2.77Å
27D91Very high95.9Very high68 Ų6852 Ų5236%0.36427%0.272SS..  trans-86.8126.8-174.7-160-20.1000112.7Y25 T29 F30Y25-D27 WeakPolarHBondContact CD2-O 3.47Å; Y25-D27 VanDerWaalsContact CE2-O 3.28Å; Y25-D27 WeakPolarHBondContact CE2-O 3.33Å; D27-T29 VanDerWaalsContact C-N 3.31Å; D27-T29 WeakPolarHBondContact OD1-CG2 3.49Å; D27-T29 PolarHBondContact OD1-N 2.86Å; D27-T29 PolarHBondContact OD1-OG1 2.81Å; D27-T29 VanDerWaalsContact OD1-OG1 3.04Å; D27-T29 PolarHBondContact OD2-OG1 3.05Å; D27-F30 HydrophobicContact CB-CD2 3.69Å; D27-F30 HydrophobicContact CB-CE2 3.4Å; D27-F30 VanDerWaalsContact CB-CE2 3.4Å; D27-F30 HydrophobicContact CB-CG 4.44Å; D27-F30 HydrophobicContact CB-CZ 3.91Å; D27-F30 WeakPolarHBondContact O-CD2 3.45Å
28S88.8Confident95.9Very high70 Ų7050 Ų5049%0.4926%0.262SS..THydrogen-bonded Turntrans-81.8-7.7178.8-61.90000113.5F30 K71S28-F30 VanDerWaalsContact C-N 3.29Å; S28-K71 WeakPolarHBondContact OG-CE 3.33Å; S28-K71 PolarHBondContact OG-NZ 2.83Å
29T91.7Very high95.8Very high109 Ų10948.9 Ų48.967%0.66925%0.252SS*.THydrogen-bonded Turntrans-78-16179.462.60000113.2D27 D31D27-T29 VanDerWaalsContact C-N 3.31Å; D27-T29 WeakPolarHBondContact OD1-CG2 3.49Å; D27-T29 PolarHBondContact OD1-N 2.86Å; D27-T29 PolarHBondContact OD1-OG1 2.81Å; D27-T29 VanDerWaalsContact OD1-OG1 3.04Å; D27-T29 PolarHBondContact OD2-OG1 3.05Å; T29-D31 PolarHBondContact O-N 3.3Å
30F91.8Very high95.7Very high36 Ų3653.3 Ų53.316%0.15828%0.279CS..  trans-63.2131.3177.7-61.8-48.2000111.9Q3 Y25 D27 S28 F33 A92Q3-F30 HydrophobicContact CB-CE2 4.28Å; Q3-F30 HydrophobicContact CB-CZ 4.29Å; Q3-F30 HydrophobicContact CG-CZ 4.31Å; Y25-F30 HydrophobicContact CD2-CD2 4.36Å; D27-F30 HydrophobicContact CB-CD2 3.69Å; D27-F30 HydrophobicContact CB-CE2 3.4Å; D27-F30 VanDerWaalsContact CB-CE2 3.4Å; D27-F30 HydrophobicContact CB-CG 4.44Å; D27-F30 HydrophobicContact CB-CZ 3.91Å; D27-F30 WeakPolarHBondContact O-CD2 3.45Å; S28-F30 VanDerWaalsContact C-N 3.29Å; F30-F33 HydrophobicContact CB-CE1 3.99Å; F30-F33 HydrophobicContact CB-CE2 4.39Å; F30-F33 HydrophobicContact CB-CZ 3.68Å; F30-F33 WeakPolarHBondContact O-CE2 3.44Å; F30-F33 WeakPolarHBondContact O-CZ 3.28Å; F30-A92 HydrophobicContact CB-CB 4.27Å; F30-A92 WeakPolarHBondContact CB-OXT 3.48Å; F30-A92 VanDerWaalsContact CD1-C 3.44Å; F30-A92 WeakPolarHBondContact CD1-OXT 3.47Å; F30-A92 HydrophobicContact CD2-CB 3.39Å; F30-A92 WeakPolarHBondContact CE1-O 3.48Å; F30-A92 WeakPolarHBondContact CE1-OXT 3.15Å; F30-A92 HydrophobicContact CE2-CB 3.75Å; F30-A92 VanDerWaalsContact CG-C 3.45Å; F30-A92 HydrophobicContact CG-CB 3.94Å; F30-A92 WeakPolarHBondContact CG-OXT 3.49Å; F30-A92 WeakPolarHBondContact CZ-O 3.28Å
31D94.1Very high95.6Very high107 Ų10762.1 Ų62.157%0.57231%0.308SS*.  trans-120.32.3-176.874.1-19.5000113.6T29 R51 P52T29-D31 PolarHBondContact O-N 3.3Å; D31-R51 WeakPolarHBondContact O-CG 3.01Å; D31-P52 VanDerWaalsContact C-CD 3.48Å; D31-P52 HydrophobicContact CB-CG 4.39Å; D31-P52 WeakPolarHBondContact O-CD 3.47Å
32Y95.7Very high95.4Very high77 Ų7766.5 Ų66.530%0.30233%0.328SS..  trans-142.9119-179.2-173.4-110.5000110.8P34 A49 R51Y32-P34 HydrophobicContact CD1-CB 4.47Å; Y32-P34 HydrophobicContact CD1-CG 4.03Å; Y32-P34 HydrophobicContact CE1-CB 3.82Å; Y32-P34 HydrophobicContact CE1-CG 3.78Å; Y32-P34 WeakPolarHBondContact O-CD 3.49Å; Y32-A49 HydrophobicContact CD2-CB 4.41Å; Y32-A49 HydrophobicContact CE1-CB 4.3Å; Y32-A49 HydrophobicContact CE2-CB 3.51Å; Y32-A49 VanDerWaalsContact CZ-CB 3.44Å; Y32-A49 VanDerWaalsContact OH-CB 3.24Å; Y32-A49 WeakPolarHBondContact OH-CB 3.34Å; Y32-R51 HydrophobicContact CD2-CG 4.2Å
33F96.9Very high95.3Very high0 Ų067.9 Ų67.90%034%0.343CS..EExtended strand (participates in β ladder)trans-121.388.8-174.8-60.4-92.3000110.1Y25 F30 A49 I50 P52 F66 L73 A92Y25-F33 HydrophobicContact CD1-CD1 4.28Å; Y25-F33 AromaticContact CD1-CE1 3.62Å; Y25-F33 HydrophobicContact CD1-CE1 3.62Å; Y25-F33 HydrophobicContact CD1-CZ 4.41Å; Y25-F33 AromaticContact CD2-CE1 3.9Å; Y25-F33 HydrophobicContact CD2-CE1 3.9Å; Y25-F33 HydrophobicContact CD2-CZ 4.29Å; Y25-F33 HydrophobicContact CE1-CD1 4.42Å; Y25-F33 AromaticContact CE1-CE1 3.64Å; Y25-F33 HydrophobicContact CE1-CE1 3.64Å; Y25-F33 HydrophobicContact CE1-CZ 4.01Å; Y25-F33 AromaticContact CE2-CE1 3.92Å; Y25-F33 HydrophobicContact CE2-CE1 3.92Å; Y25-F33 AromaticContact CE2-CZ 3.88Å; Y25-F33 HydrophobicContact CE2-CZ 3.88Å; Y25-F33 AromaticContact CG-CE1 3.76Å; Y25-F33 HydrophobicContact CG-CE1 3.76Å; Y25-F33 AromaticContact CZ-CE1 3.79Å; Y25-F33 AromaticContact CZ-CZ 3.73Å; F30-F33 HydrophobicContact CB-CE1 3.99Å; F30-F33 HydrophobicContact CB-CE2 4.39Å; F30-F33 HydrophobicContact CB-CZ 3.68Å; F30-F33 WeakPolarHBondContact O-CE2 3.44Å; F30-F33 WeakPolarHBondContact O-CZ 3.28Å; F33-A49 WeakPolarHBondContact O-CA 2.9Å; F33-I50 HydrophobicContact CB-CG2 4.03Å; F33-I50 PolarHBondContact N-O 2.99Å; F33-I50 PolarHBondContact O-N 3.31Å; F33-I50 VanDerWaalsContact O-N 3.11Å; F33-P52 HydrophobicContact CE2-CB 4.26Å; F33-P52 HydrophobicContact CE2-CG 4.14Å; F33-F66 HydrophobicContact CD1-CE2 4.16Å; F33-F66 HydrophobicContact CD2-CD2 4.3Å; F33-F66 AromaticContact CD2-CE2 3.67Å; F33-F66 HydrophobicContact CD2-CE2 3.67Å; F33-F66 HydrophobicContact CD2-CZ 4.16Å; F33-F66 HydrophobicContact CE1-CE2 4.03Å; F33-F66 AromaticContact CE2-CE2 3.55Å; F33-F66 HydrophobicContact CE2-CE2 3.55Å; F33-F66 AromaticContact CE2-CZ 3.67Å; F33-F66 HydrophobicContact CE2-CZ 3.67Å; F33-F66 HydrophobicContact CG-CD2 4.44Å; F33-F66 AromaticContact CG-CE2 3.99Å; F33-F66 HydrophobicContact CG-CE2 3.99Å; F33-F66 AromaticContact CZ-CE2 3.74Å; F33-F66 HydrophobicContact CZ-CE2 3.74Å; F33-F66 AromaticContact CZ-CZ 3.94Å; F33-F66 HydrophobicContact CZ-CZ 3.94Å; F33-L73 HydrophobicContact CB-CD1 4Å; F33-L73 HydrophobicContact CD1-CD2 4.3Å; F33-A92 HydrophobicContact CD1-CB 3.7Å; F33-A92 HydrophobicContact CE1-CB 3.57Å
34P97.5Very high95.3Very high6 Ų671.2 Ų71.24%0.03937%0.365CS..EExtended strand (participates in β ladder)trans-85.6145.2177.233.3-33.6000112.3Y32 Y36 L46 A49 A91Y32-P34 HydrophobicContact CD1-CB 4.47Å; Y32-P34 HydrophobicContact CD1-CG 4.03Å; Y32-P34 HydrophobicContact CE1-CB 3.82Å; Y32-P34 HydrophobicContact CE1-CG 3.78Å; Y32-P34 WeakPolarHBondContact O-CD 3.49Å; P34-Y36 HydrophobicContact CB-CD2 4.49Å; P34-Y36 HydrophobicContact CB-CE2 3.79Å; P34-Y36 HydrophobicContact CG-CE2 3.57Å; P34-L46 HydrophobicContact CB-CD1 3.59Å; P34-A49 HydrophobicContact CB-CB 4Å; P34-A91 WeakPolarHBondContact CD-O 3.23Å; P34-A91 HydrophobicContact CG-CB 4.04Å; P34-A91 PolarHBondContact O-N 2.72Å
35W98.4Very high95.4Very high0 Ų071.1 Ų71.10%037%0.367CS..EExtended strand (participates in β ladder)trans-102.1136.1159.3-8090.2000109.5L21 C23 L47 I48 L73 L75 F89 C90L21-W35 HydrophobicContact CB-CH2 3.66Å; L21-W35 HydrophobicContact CB-CZ2 4.44Å; L21-W35 HydrophobicContact CB-CZ3 3.98Å; L21-W35 HydrophobicContact CD1-CZ3 4.19Å; C23-W35 HydrophobicContact CB-CH2 4.17Å; C23-W35 HydrophobicContact CB-CZ2 3.78Å; W35-L47 WeakPolarHBondContact O-CB 3.48Å; W35-L47 PolarHBondContact O-N 2.99Å; W35-I48 HydrophobicContact CB-CG2 4.21Å; W35-I48 PolarHBondContact N-O 3.32Å; W35-I48 PolarHBondContact O-N 2.69Å; W35-L73 HydrophobicContact CZ2-CG 4.49Å; W35-L75 HydrophobicContact CB-CD2 4.25Å; W35-L75 HydrophobicContact CD2-CB 3.71Å; W35-L75 HydrophobicContact CD2-CD2 3.88Å; W35-L75 HydrophobicContact CD2-CG 4.36Å; W35-L75 HydrophobicContact CE3-CB 4.18Å; W35-L75 HydrophobicContact CE3-CD2 3.84Å; W35-L75 HydrophobicContact CG-CB 4.09Å; W35-L75 HydrophobicContact CG-CD2 4.06Å; W35-L75 HydrophobicContact CG-CG 4.46Å; W35-L75 HydrophobicContact CH2-CB 4.3Å; W35-L75 HydrophobicContact CZ2-CB 3.86Å; W35-L75 HydrophobicContact CZ3-CB 4.45Å; W35-L75 HydrophobicContact CZ3-CD2 4.48Å; W35-F89 CarbonylContact C-O 3.6Å; W35-F89 WeakPolarHBondContact CA-O 3.27Å; W35-C90 HydrophobicContact CD2-CB 4.27Å; W35-C90 HydrophobicContact CE3-CB 4.21Å; W35-C90 HydrophobicContact CH2-CB 3.89Å; W35-C90 HydrophobicContact CZ2-CB 3.93Å; W35-C90 HydrophobicContact CZ3-CB 4.03Å
36Y98.4Very high95.6Very high73 Ų7375 Ų7529%0.28639%0.388SS..EExtended strand (participates in β ladder)trans-115.8150.7172.6-57.2-90.8000109.6P34 A45 L46 Y88 F89 A91P34-Y36 HydrophobicContact CB-CD2 4.49Å; P34-Y36 HydrophobicContact CB-CE2 3.79Å; P34-Y36 HydrophobicContact CG-CE2 3.57Å; Y36-A45 WeakPolarHBondContact CA-O 3.34Å; Y36-A45 WeakPolarHBondContact CB-O 3.36Å; Y36-L46 HydrophobicContact CD1-CB 4.28Å; Y36-L46 HydrophobicContact CD1-CD1 4.4Å; Y36-L46 HydrophobicContact CE1-CB 4.14Å; Y36-L46 HydrophobicContact CE1-CD1 3.99Å; Y36-Y88 CarbonylContact O-C 3.56Å; Y36-Y88 VanDerWaalsContact O-CA 3.32Å; Y36-Y88 WeakPolarHBondContact O-CA 3.41Å; Y36-F89 PolarHBondContact N-O 2.78Å; Y36-F89 PolarHBondContact O-N 2.9Å; Y36-A91 HydrophobicContact CE2-CB 4.27Å
37W97.8Very high95.8Very high63 Ų6372 Ų7224%0.23937%0.374CS..EExtended strand (participates in β ladder)trans-114.6154.5164.258.43.6000110.2F39 P44 A45 L47 F62 A86 T87 Y88W37-F39 HydrophobicContact CD2-CE2 4.04Å; W37-F39 HydrophobicContact CD2-CZ 4.23Å; W37-F39 HydrophobicContact CE3-CE2 4.17Å; W37-F39 AromaticContact CE3-CZ 3.91Å; W37-F39 HydrophobicContact CE3-CZ 3.91Å; W37-F39 HydrophobicContact CZ2-CE2 4.46Å; W37-F39 HydrophobicContact CZ3-CE2 4.45Å; W37-F39 HydrophobicContact CZ3-CZ 4.11Å; W37-P44 WeakPolarHBondContact O-CA 3.27Å; W37-A45 PolarHBondContact N-O 3.16Å; W37-A45 PolarHBondContact O-N 2.96Å; W37-L47 HydrophobicContact CD2-CD1 3.79Å; W37-L47 HydrophobicContact CE3-CD1 3.67Å; W37-L47 HydrophobicContact CG-CB 4.39Å; W37-L47 HydrophobicContact CG-CD1 4.44Å; W37-L47 HydrophobicContact CH2-CD1 4.02Å; W37-L47 HydrophobicContact CZ2-CD1 4.13Å; W37-L47 HydrophobicContact CZ3-CD1 3.79Å; W37-F62 AromaticContact CZ3-CZ 3.95Å; W37-F62 HydrophobicContact CZ3-CZ 3.95Å; W37-A86 HydrophobicContact CB-CB 4.35Å; W37-T87 CarbonylContact C-O 3.55Å; W37-T87 WeakPolarHBondContact CA-O 3.24Å; W37-Y88 HydrophobicContact CB-CD1 4.11Å; W37-Y88 HydrophobicContact CB-CE1 3.97Å
38Q98.3Very high96.1Very high59 Ų5969.1 Ų69.128%0.27636%0.359SS..EExtended strand (participates in β ladder)trans-141.1113.8175.2-174.2-176.712.800109.3E42 P44 T87 F89Q38-E42 VanDerWaalsContact CG-O 3.31Å; Q38-E42 WeakPolarHBondContact CG-O 3.32Å; Q38-E42 PolarHBondContact NE2-O 2.64Å; Q38-P44 HydrophobicContact CB-CG 4.37Å; Q38-P44 HydrophobicContact CG-CG 4.31Å; Q38-T87 PolarHBondContact N-O 2.96Å; Q38-T87 PolarHBondContact O-N 2.78Å; Q38-F89 HydrophobicContact CB-CD2 4.44Å; Q38-F89 HydrophobicContact CB-CE2 3.72Å; Q38-F89 VanDerWaalsContact OE1-CE2 3.23Å
39F97.3Very high96.6Very high48 Ų4866.9 Ų66.921%0.21135%0.345CS..  trans-76.4157.4170.6-66.5-67.9000111.1W37 R41 E42 G83 A86W37-F39 HydrophobicContact CD2-CE2 4.04Å; W37-F39 HydrophobicContact CD2-CZ 4.23Å; W37-F39 HydrophobicContact CE3-CE2 4.17Å; W37-F39 AromaticContact CE3-CZ 3.91Å; W37-F39 HydrophobicContact CE3-CZ 3.91Å; W37-F39 HydrophobicContact CZ2-CE2 4.46Å; W37-F39 HydrophobicContact CZ3-CE2 4.45Å; W37-F39 HydrophobicContact CZ3-CZ 4.11Å; F39-R41 PolarHBondContact O-N 3.38Å; F39-E42 HydrophobicContact CB-CB 4.23Å; F39-E42 HydrophobicContact CB-CG 4.13Å; F39-E42 PolarHBondContact O-N 2.88Å; F39-G83 WeakPolarHBondContact CE1-O 3.44Å; F39-G83 WeakPolarHBondContact CZ-O 3.35Å; F39-A86 HydrophobicContact CD1-CB 3.85Å; F39-A86 HydrophobicContact CE1-CB 3.79Å; F39-A86 HydrophobicContact CZ-CB 4.44Å
40P95.6Very high96.9Very high103 Ų10362 Ų6267%0.66931%0.314SS*.THydrogen-bonded Turntrans-53.2125.9177.7-26.635.3000111.8E42P40-E42 PolarHBondContact O-N 2.95Å
41R95Very high97.1Very high255 Ų25567.4 Ų67.496%0.96233%0.334SS*.THydrogen-bonded Turntrans69.58.2-179.5-43176.2-154-82.4-2.9115.4F39F39-R41 PolarHBondContact O-N 3.38Å
42E96.1Very high97Very high111 Ų11163.9 Ų63.952%0.51932%0.317SS..SBendtrans-100.8165.2173.7-65.2-175.2-156.700111.6Q38 F39 P40Q38-E42 VanDerWaalsContact CG-O 3.31Å; Q38-E42 WeakPolarHBondContact CG-O 3.32Å; Q38-E42 PolarHBondContact NE2-O 2.64Å; F39-E42 HydrophobicContact CB-CB 4.23Å; F39-E42 HydrophobicContact CB-CG 4.13Å; F39-E42 PolarHBondContact O-N 2.88Å; P40-E42 PolarHBondContact O-N 2.95Å
43S96.1Very high96.9Very high99 Ų9966.9 Ų66.969%0.69234%0.343SS*.PPolyproline II helixtrans-83.6151.1170.3-63.30000110.2A45S43-A45 PolarHBondContact O-N 2.86Å
44P97.3Very high96.8Very high72 Ų7269.1 Ų69.147%0.46836%0.358SS..PPolyproline II helixtrans-55.7129.6174-24.934.2000111.6W37 Q38 F89W37-P44 WeakPolarHBondContact O-CA 3.27Å; Q38-P44 HydrophobicContact CB-CG 4.37Å; Q38-P44 HydrophobicContact CG-CG 4.31Å; P44-F89 HydrophobicContact CG-CE2 4.45Å
45A97.9Very high96.8Very high43 Ų4374.3 Ų74.336%0.35539%0.386SS..EExtended strand (participates in β ladder)trans-115.7145.2176.800000110.3Y36 W37 S43 L47Y36-A45 WeakPolarHBondContact CA-O 3.34Å; Y36-A45 WeakPolarHBondContact CB-O 3.36Å; W37-A45 PolarHBondContact N-O 3.16Å; W37-A45 PolarHBondContact O-N 2.96Å; S43-A45 PolarHBondContact O-N 2.86Å; A45-L47 PolarHBondContact O-N 3.29Å
46L98.1Very high96.8Very high92 Ų9278.2 Ų78.248%0.48240%0.403SS..EExtended strand (participates in β ladder)trans-65.8124.8178.4-179.867.5000109.1P34 Y36 A49P34-L46 HydrophobicContact CB-CD1 3.59Å; Y36-L46 HydrophobicContact CD1-CB 4.28Å; Y36-L46 HydrophobicContact CD1-CD1 4.4Å; Y36-L46 HydrophobicContact CE1-CB 4.14Å; Y36-L46 HydrophobicContact CE1-CD1 3.99Å; L46-A49 HydrophobicContact CD1-CB 4.42Å
47L98Very high96.8Very high20 Ų2079.6 Ų79.611%0.10541%0.41CS..EExtended strand (participates in β ladder)trans-92.8-62.6175.7177.867.5000110.4W35 W37 A45 F62 L75 Y88W35-L47 WeakPolarHBondContact O-CB 3.48Å; W35-L47 PolarHBondContact O-N 2.99Å; W37-L47 HydrophobicContact CD2-CD1 3.79Å; W37-L47 HydrophobicContact CE3-CD1 3.67Å; W37-L47 HydrophobicContact CG-CB 4.39Å; W37-L47 HydrophobicContact CG-CD1 4.44Å; W37-L47 HydrophobicContact CH2-CD1 4.02Å; W37-L47 HydrophobicContact CZ2-CD1 4.13Å; W37-L47 HydrophobicContact CZ3-CD1 3.79Å; A45-L47 PolarHBondContact O-N 3.29Å; L47-F62 HydrophobicContact CD1-CD1 3.97Å; L47-F62 HydrophobicContact CD1-CD2 4.01Å; L47-F62 HydrophobicContact CD1-CE1 3.83Å; L47-F62 HydrophobicContact CD1-CE2 3.87Å; L47-F62 HydrophobicContact CD1-CG 4.07Å; L47-F62 HydrophobicContact CD1-CZ 3.78Å; L47-F62 HydrophobicContact CD2-CD1 3.78Å; L47-F62 HydrophobicContact CD2-CE1 4.04Å; L47-F62 HydrophobicContact CD2-CG 4.35Å; L47-F62 HydrophobicContact CG-CD1 4.2Å; L47-F62 HydrophobicContact CG-CE1 4.45Å; L47-F62 HydrophobicContact CG-CG 4.33Å; L47-L75 HydrophobicContact CD2-CD1 4.24Å; L47-L75 HydrophobicContact CD2-CD2 3.64Å; L47-Y88 HydrophobicContact CD2-CD1 4.18Å; L47-Y88 HydrophobicContact CD2-CE1 3.92Å
48I98.4Very high96.8Very high9 Ų981.8 Ų81.85%0.04642%0.423CS..EExtended strand (participates in β ladder)trans-157.2150.5-176.4-172.8171.1000109.1W35 K57 D59 F62 I64 L75W35-I48 HydrophobicContact CB-CG2 4.21Å; W35-I48 PolarHBondContact N-O 3.32Å; W35-I48 PolarHBondContact O-N 2.69Å; I48-K57 HydrophobicContact CD1-CG 4Å; I48-K57 HydrophobicContact CG1-CG 4.12Å; I48-D59 HydrophobicContact CD1-CB 3.73Å; I48-D59 HydrophobicContact CG1-CB 4.41Å; I48-F62 HydrophobicContact CD1-CB 4.32Å; I48-F62 HydrophobicContact CG2-CB 4.42Å; I48-I64 HydrophobicContact CB-CD1 4.24Å; I48-I64 HydrophobicContact CD1-CD1 4.46Å; I48-I64 HydrophobicContact CD1-CG1 4.27Å; I48-I64 HydrophobicContact CG1-CD1 3.91Å; I48-I64 HydrophobicContact CG1-CG1 4.22Å; I48-I64 HydrophobicContact CG2-CD1 3.76Å; I48-I64 HydrophobicContact CG2-CG1 3.71Å; I48-L75 HydrophobicContact CG2-CD1 3.8Å
49A97.9Very high96.7Very high23 Ų2383.7 Ų83.719%0.1944%0.435CS..EExtended strand (participates in β ladder)trans-140.8151.5178.100000112.5Y32 F33 P34 L46Y32-A49 HydrophobicContact CD2-CB 4.41Å; Y32-A49 HydrophobicContact CE1-CB 4.3Å; Y32-A49 HydrophobicContact CE2-CB 3.51Å; Y32-A49 VanDerWaalsContact CZ-CB 3.44Å; Y32-A49 VanDerWaalsContact OH-CB 3.24Å; Y32-A49 WeakPolarHBondContact OH-CB 3.34Å; F33-A49 WeakPolarHBondContact O-CA 2.9Å; P34-A49 HydrophobicContact CB-CB 4Å; L46-A49 HydrophobicContact CD1-CB 4.42Å
50I97.9Very high96.7Very high6 Ų685.1 Ų85.13%0.03146%0.464CS..EExtended strand (participates in β ladder)trans-129.6149.4176.9-163.4169.7000111F33 K57 I64 F66F33-I50 HydrophobicContact CB-CG2 4.03Å; F33-I50 PolarHBondContact N-O 2.99Å; F33-I50 PolarHBondContact O-N 3.31Å; F33-I50 VanDerWaalsContact O-N 3.11Å; I50-K57 HydrophobicContact CB-CB 4.17Å; I50-K57 HydrophobicContact CD1-CB 3.83Å; I50-K57 HydrophobicContact CG1-CB 3.97Å; I50-I64 HydrophobicContact CB-CB 4.46Å; I50-I64 HydrophobicContact CB-CD1 3.99Å; I50-I64 HydrophobicContact CB-CG2 4.26Å; I50-I64 HydrophobicContact CD1-CG2 4.46Å; I50-I64 HydrophobicContact CG2-CB 4.37Å; I50-I64 HydrophobicContact CG2-CD1 4.05Å; I50-I64 HydrophobicContact CG2-CG2 3.65Å; I50-F66 HydrophobicContact CD1-CB 3.89Å; I50-F66 HydrophobicContact CG2-CB 4.2Å; I50-F66 HydrophobicContact CG2-CD2 4.37Å; I50-F66 HydrophobicContact CG2-CG 4.45Å
51R96.4Very high96.8Very high149 Ų14982.4 Ų82.456%0.56244%0.44SS*.  trans-106.3149169.1-66.7-167.4174.981.12.3109.7D31 Y32 V53 S54D31-R51 WeakPolarHBondContact O-CG 3.01Å; Y32-R51 HydrophobicContact CD2-CG 4.2Å; R51-V53 HydrophobicContact CB-CG2 4.04Å; R51-V53 PolarHBondContact O-N 2.92Å; R51-S54 PolarHBondContact O-N 3.1Å
52P92Very high97Very high33 Ų3371.5 Ų71.521%0.21440%0.4CS..THydrogen-bonded Turntrans-71.518.2-175.230.2-34.7000114.8D31 F33 F66 K68D31-P52 VanDerWaalsContact C-CD 3.48Å; D31-P52 HydrophobicContact CB-CG 4.39Å; D31-P52 WeakPolarHBondContact O-CD 3.47Å; F33-P52 HydrophobicContact CE2-CB 4.26Å; F33-P52 HydrophobicContact CE2-CG 4.14Å; P52-F66 HydrophobicContact CB-CD1 4.4Å; P52-F66 HydrophobicContact CB-CE1 3.43Å; P52-F66 VanDerWaalsContact CB-CE1 3.43Å; P52-F66 HydrophobicContact CB-CZ 3.67Å; P52-K68 HydrophobicContact CB-CD 4.39Å
53V93.4Very high97.1Very high140 Ų14066.8 Ų66.885%0.84838%0.378SS*.THydrogen-bonded Turntrans-88.3-15.8165.6-60.50000112.1R51R51-V53 HydrophobicContact CB-CG2 4.04Å; R51-V53 PolarHBondContact O-N 2.92Å
54S95.3Very high97.2Very high47 Ų4762 Ų6233%0.32935%0.345SS..  trans-122.1150.2173.7-171.30000110.5R51 K56R51-S54 PolarHBondContact O-N 3.1Å; S54-K56 PolarHBondContact OG-N 3.37Å; S54-K56 PolarHBondContact OG-O 3.32Å
55N97Very high97.3Very high116 Ų11662.5 Ų62.562%0.6234%0.34SS*.SBendtrans-96.5-7.7171.964.6-21.5000112.8F66N55-F66 WeakPolarHBondContact CA-O 3.33Å; N55-F66 PolarHBondContact O-N 3.43Å
56K97.9Very high97.3Very high81 Ų8161 Ų6135%0.35233%0.326SS..EExtended strand (participates in β ladder)trans-148.7140.6-177.5-171-178.7178.8-162.60111.2S54 E58 T63 I64 F65S54-K56 PolarHBondContact OG-N 3.37Å; S54-K56 PolarHBondContact OG-O 3.32Å; K56-E58 WeakPolarHBondContact CE-OE1 2.99Å; K56-E58 HydrophobicContact CG-CG 4.49Å; K56-E58 VanDerWaalsContact NZ-CD 3.29Å; K56-E58 IonicContact NZ-OE1 2.78Å; K56-E58 PolarHBondContact NZ-OE1 2.81Å; K56-E58 IonicContact NZ-OE2 3.58Å; K56-T63 HydrophobicContact CG-CG2 4.08Å; K56-I64 CarbonylContact C-O 3.57Å; K56-I64 VanDerWaalsContact CA-O 3.29Å; K56-I64 WeakPolarHBondContact CA-O 3.49Å; K56-F65 HydrophobicContact CD-CE1 3.96Å; K56-F65 HydrophobicContact CG-CD1 4.28Å; K56-F65 HydrophobicContact CG-CE1 4.13Å
57K98.3Very high97.2Very high102 Ų10259.3 Ų59.344%0.44332%0.317SS..EExtended strand (participates in β ladder)trans-141.3129170.7177.463.2-178.1165.90109I48 I50 T63 I64I48-K57 HydrophobicContact CD1-CG 4Å; I48-K57 HydrophobicContact CG1-CG 4.12Å; I50-K57 HydrophobicContact CB-CB 4.17Å; I50-K57 HydrophobicContact CD1-CB 3.83Å; I50-K57 HydrophobicContact CG1-CB 3.97Å; K57-T63 CarbonylContact O-C 3.6Å; K57-T63 WeakPolarHBondContact O-CA 3.44Å; K57-I64 PolarHBondContact N-O 2.79Å; K57-I64 PolarHBondContact O-N 2.58Å
58E98.2Very high96.9Very high110 Ų11064.3 Ų64.351%0.51434%0.338SS..EExtended strand (participates in β ladder)trans-115.3142.9178.8-66.7176.5146.200109.9K56 F62 T63K56-E58 WeakPolarHBondContact CE-OE1 2.99Å; K56-E58 HydrophobicContact CG-CG 4.49Å; K56-E58 VanDerWaalsContact NZ-CD 3.29Å; K56-E58 IonicContact NZ-OE1 2.78Å; K56-E58 PolarHBondContact NZ-OE1 2.81Å; K56-E58 IonicContact NZ-OE2 3.58Å; E58-F62 WeakPolarHBondContact CA-O 3.49Å; E58-T63 HydrophobicContact CG-CG2 3.79Å
59D97.4Very high96.6Very high99 Ų9975.4 Ų75.453%0.52938%0.379SS..EExtended strand (participates in β ladder)trans-147.7100.6168.3-168.74.2000109.3I48 R61 F62I48-D59 HydrophobicContact CD1-CB 3.73Å; I48-D59 HydrophobicContact CG1-CB 4.41Å; D59-R61 PolarHBondContact O-N 2.84Å; D59-R61 VanDerWaalsContact O-N 3.16Å; D59-F62 PolarHBondContact N-O 2.91Å; D59-F62 WeakPolarHBondContact O-CB 2.99Å; D59-F62 PolarHBondContact O-N 2.96Å
60G97.1Very high96.5Very high78 Ų7879.5 Ų79.580%0.80439%0.394SS*.THydrogen-bonded Turntrans56.7-118.7-173.600000112.3F62G60-F62 VanDerWaalsContact C-N 3.33Å
61R97.9Very high96.4Very high46 Ų4682.5 Ų82.517%0.17441%0.407CS..THydrogen-bonded Turntrans-81.2-10.6178.7-63.9-171-59.8103.6-1.9113.7D59 I77 T78 D79 D84D59-R61 PolarHBondContact O-N 2.84Å; D59-R61 VanDerWaalsContact O-N 3.16Å; R61-I77 WeakPolarHBondContact O-CA 3.12Å; R61-T78 WeakPolarHBondContact CB-O 3.47Å; R61-T78 WeakPolarHBondContact CD-O 3.4Å; R61-T78 PolarHBondContact NH1-O 2.8Å; R61-T78 PolarHBondContact O-N 2.96Å; R61-T78 PolarHBondContact O-OG1 2.72Å; R61-D79 PolarHBondContact NH1-O 2.76Å; R61-D84 IonicContact CZ-OD1 2.74Å; R61-D84 IonicContact CZ-OD2 3.75Å; R61-D84 VanDerWaalsContact CZ-OD2 3.32Å; R61-D84 IonicContact NH1-OD1 2.58Å; R61-D84 IonicContact NH1-OD2 3.81Å; R61-D84 PolarHBondContact NH1-OD2 2.83Å; R61-D84 VanDerWaalsContact NH2-CG 3.3Å; R61-D84 IonicContact NH2-OD1 3.67Å; R61-D84 PolarHBondContact NH2-OD1 3.35Å; R61-D84 IonicContact NH2-OD2 2.78Å; R61-D84 PolarHBondContact NH2-OD2 2.79Å
62F98.4Very high96.4Very high26 Ų2680.4 Ų80.411%0.11440%0.402CS..EExtended strand (participates in β ladder)trans-96.1128.2-176.4-54.8-76.4000110.8W37 L47 I48 E58 D59 G60 L75 H76 I77W37-F62 AromaticContact CZ3-CZ 3.95Å; W37-F62 HydrophobicContact CZ3-CZ 3.95Å; L47-F62 HydrophobicContact CD1-CD1 3.97Å; L47-F62 HydrophobicContact CD1-CD2 4.01Å; L47-F62 HydrophobicContact CD1-CE1 3.83Å; L47-F62 HydrophobicContact CD1-CE2 3.87Å; L47-F62 HydrophobicContact CD1-CG 4.07Å; L47-F62 HydrophobicContact CD1-CZ 3.78Å; L47-F62 HydrophobicContact CD2-CD1 3.78Å; L47-F62 HydrophobicContact CD2-CE1 4.04Å; L47-F62 HydrophobicContact CD2-CG 4.35Å; L47-F62 HydrophobicContact CG-CD1 4.2Å; L47-F62 HydrophobicContact CG-CE1 4.45Å; L47-F62 HydrophobicContact CG-CG 4.33Å; I48-F62 HydrophobicContact CD1-CB 4.32Å; I48-F62 HydrophobicContact CG2-CB 4.42Å; E58-F62 WeakPolarHBondContact CA-O 3.49Å; D59-F62 PolarHBondContact N-O 2.91Å; D59-F62 WeakPolarHBondContact O-CB 2.99Å; D59-F62 PolarHBondContact O-N 2.96Å; G60-F62 VanDerWaalsContact C-N 3.33Å; F62-L75 HydrophobicContact CB-CD1 4.37Å; F62-H76 CarbonylContact C-O 3.53Å; F62-H76 WeakPolarHBondContact CA-O 3.49Å; F62-I77 HydrophobicContact CD1-CB 4.39Å; F62-I77 HydrophobicContact CD1-CD1 4.33Å; F62-I77 HydrophobicContact CD1-CG1 3.91Å; F62-I77 HydrophobicContact CD1-CG2 4Å; F62-I77 HydrophobicContact CE1-CB 4.44Å; F62-I77 HydrophobicContact CE1-CD1 4.08Å; F62-I77 HydrophobicContact CE1-CG1 4.08Å; F62-I77 HydrophobicContact CE1-CG2 3.68Å
63T98.7Very high96.6Very high11 Ų1179 Ų797%0.06739%0.393CS..EExtended strand (participates in β ladder)trans-130.5125.7175.8-54.70000110.6K56 K57 E58 F65 L75 H76K56-T63 HydrophobicContact CG-CG2 4.08Å; K57-T63 CarbonylContact O-C 3.6Å; K57-T63 WeakPolarHBondContact O-CA 3.44Å; E58-T63 HydrophobicContact CG-CG2 3.79Å; T63-F65 HydrophobicContact CG2-CD2 3.97Å; T63-F65 HydrophobicContact CG2-CE1 4.31Å; T63-F65 HydrophobicContact CG2-CE2 3.45Å; T63-F65 VanDerWaalsContact CG2-CE2 3.45Å; T63-F65 HydrophobicContact CG2-CZ 3.66Å; T63-L75 CarbonylContact O-C 3.44Å; T63-L75 WeakPolarHBondContact O-CA 3.36Å; T63-H76 PolarHBondContact N-O 2.83Å; T63-H76 PolarHBondContact O-N 2.79Å
64I98.5Very high96.8Very high0 Ų073.1 Ų73.10%036%0.358CS..EExtended strand (participates in β ladder)trans-92.5128.6164.7-55.9171.2000108.9I48 I50 K56 K57 L73 S74 L75I48-I64 HydrophobicContact CB-CD1 4.24Å; I48-I64 HydrophobicContact CD1-CD1 4.46Å; I48-I64 HydrophobicContact CD1-CG1 4.27Å; I48-I64 HydrophobicContact CG1-CD1 3.91Å; I48-I64 HydrophobicContact CG1-CG1 4.22Å; I48-I64 HydrophobicContact CG2-CD1 3.76Å; I48-I64 HydrophobicContact CG2-CG1 3.71Å; I50-I64 HydrophobicContact CB-CB 4.46Å; I50-I64 HydrophobicContact CB-CD1 3.99Å; I50-I64 HydrophobicContact CB-CG2 4.26Å; I50-I64 HydrophobicContact CD1-CG2 4.46Å; I50-I64 HydrophobicContact CG2-CB 4.37Å; I50-I64 HydrophobicContact CG2-CD1 4.05Å; I50-I64 HydrophobicContact CG2-CG2 3.65Å; K56-I64 CarbonylContact C-O 3.57Å; K56-I64 VanDerWaalsContact CA-O 3.29Å; K56-I64 WeakPolarHBondContact CA-O 3.49Å; K57-I64 PolarHBondContact N-O 2.79Å; K57-I64 PolarHBondContact O-N 2.58Å; I64-L73 HydrophobicContact CG2-CB 4.27Å; I64-L73 HydrophobicContact CG2-CD1 3.97Å; I64-S74 CarbonylContact C-O 3.42Å; I64-S74 VanDerWaalsContact CA-O 3.27Å; I64-S74 WeakPolarHBondContact CA-O 3.43Å; I64-L75 HydrophobicContact CG1-CD1 4.44Å
65F98.3Very high97Very high81 Ų8170.9 Ų70.936%0.35534%0.342SS..EExtended strand (participates in β ladder)trans-103.5133.3160.9-63.9-87.8000109.5K56 T63 L73 S74 H76K56-F65 HydrophobicContact CD-CE1 3.96Å; K56-F65 HydrophobicContact CG-CD1 4.28Å; K56-F65 HydrophobicContact CG-CE1 4.13Å; T63-F65 HydrophobicContact CG2-CD2 3.97Å; T63-F65 HydrophobicContact CG2-CE1 4.31Å; T63-F65 HydrophobicContact CG2-CE2 3.45Å; T63-F65 VanDerWaalsContact CG2-CE2 3.45Å; T63-F65 HydrophobicContact CG2-CZ 3.66Å; F65-L73 CarbonylContact O-C 3.49Å; F65-L73 WeakPolarHBondContact O-CA 3.38Å; F65-L73 WeakPolarHBondContact O-CB 3.44Å; F65-S74 PolarHBondContact N-O 3.06Å; F65-S74 PolarHBondContact O-N 3.46Å; F65-H76 AromaticContact CD2-CD2 3.5Å; F65-H76 AromaticContact CD2-CE1 3.89Å; F65-H76 AromaticContact CD2-CG 3.86Å; F65-H76 AromaticContact CD2-NE2 3.54Å; F65-H76 HydrophobicContact CE2-CB 4.22Å; F65-H76 AromaticContact CE2-CD2 3.82Å; F65-H76 AromaticContact CE2-CE1 3.81Å; F65-H76 AromaticContact CE2-CG 3.67Å; F65-H76 AromaticContact CE2-ND1 3.66Å; F65-H76 AromaticContact CE2-NE2 3.92Å
66F97.6Very high97Very high13 Ų1367.3 Ų67.36%0.05732%0.321CS..EExtended strand (participates in β ladder)trans-125126.3-177-179.5-100.9000110.8Y25 F33 I50 P52 N55 K68 L73Y25-F66 AromaticContact CE1-CE2 3.71Å; Y25-F66 HydrophobicContact CE1-CE2 3.71Å; Y25-F66 HydrophobicContact CE1-CZ 4.2Å; Y25-F66 VanDerWaalsContact OH-CZ 3.31Å; Y25-F66 WeakPolarHBondContact OH-CZ 3.29Å; F33-F66 HydrophobicContact CD1-CE2 4.16Å; F33-F66 HydrophobicContact CD2-CD2 4.3Å; F33-F66 AromaticContact CD2-CE2 3.67Å; F33-F66 HydrophobicContact CD2-CE2 3.67Å; F33-F66 HydrophobicContact CD2-CZ 4.16Å; F33-F66 HydrophobicContact CE1-CE2 4.03Å; F33-F66 AromaticContact CE2-CE2 3.55Å; F33-F66 HydrophobicContact CE2-CE2 3.55Å; F33-F66 AromaticContact CE2-CZ 3.67Å; F33-F66 HydrophobicContact CE2-CZ 3.67Å; F33-F66 HydrophobicContact CG-CD2 4.44Å; F33-F66 AromaticContact CG-CE2 3.99Å; F33-F66 HydrophobicContact CG-CE2 3.99Å; F33-F66 AromaticContact CZ-CE2 3.74Å; F33-F66 HydrophobicContact CZ-CE2 3.74Å; F33-F66 AromaticContact CZ-CZ 3.94Å; F33-F66 HydrophobicContact CZ-CZ 3.94Å; I50-F66 HydrophobicContact CD1-CB 3.89Å; I50-F66 HydrophobicContact CG2-CB 4.2Å; I50-F66 HydrophobicContact CG2-CD2 4.37Å; I50-F66 HydrophobicContact CG2-CG 4.45Å; P52-F66 HydrophobicContact CB-CD1 4.4Å; P52-F66 HydrophobicContact CB-CE1 3.43Å; P52-F66 VanDerWaalsContact CB-CE1 3.43Å; P52-F66 HydrophobicContact CB-CZ 3.67Å; N55-F66 WeakPolarHBondContact CA-O 3.33Å; N55-F66 PolarHBondContact O-N 3.43Å; F66-K68 HydrophobicContact CD1-CB 4.46Å; F66-K68 HydrophobicContact CE1-CB 3.63Å; F66-K68 HydrophobicContact CE1-CG 4.2Å; F66-K68 HydrophobicContact CZ-CB 4.16Å; F66-K68 HydrophobicContact CZ-CG 4.42Å; F66-L73 HydrophobicContact CD2-CB 4.07Å
67N95.9Very high97.1Very high55 Ų5563.6 Ų63.629%0.29431%0.305SS..EExtended strand (participates in β ladder)trans-121.997.7175.3-174-25.1000109.6R69 E70 K71 K72N67-R69 VanDerWaalsContact C-N 3.28Å; N67-R69 PolarHBondContact O-N 2.91Å; N67-R69 PolarHBondContact OD1-N 2.8Å; N67-E70 HydrophobicContact CB-CB 4.33Å; N67-E70 WeakPolarHBondContact ND2-CG 3.46Å; N67-E70 PolarHBondContact ND2-OE1 2.8Å; N67-E70 PolarHBondContact O-N 3.11Å; N67-E70 PolarHBondContact OD1-N 3.03Å; N67-K71 WeakPolarHBondContact O-CA 3.44Å; N67-K71 PolarHBondContact O-N 2.9Å; N67-K72 PolarHBondContact N-O 2.83Å; N67-K72 PolarHBondContact O-N 2.89Å
68K92.6Very high97.1Very high125 Ų12561.5 Ų61.554%0.54330%0.301SS..THydrogen-bonded Turntrans-60-36.2178.1-166.4172.3-179.4171.60113.2P52 F66 K71P52-K68 HydrophobicContact CB-CD 4.39Å; F66-K68 HydrophobicContact CD1-CB 4.46Å; F66-K68 HydrophobicContact CE1-CB 3.63Å; F66-K68 HydrophobicContact CE1-CG 4.2Å; F66-K68 HydrophobicContact CZ-CB 4.16Å; F66-K68 HydrophobicContact CZ-CG 4.42Å; K68-K71 PolarHBondContact O-N 2.04Å
69R92.8Very high97.1Very high243 Ų24360.3 Ų60.392%0.91730%0.299SS*.THydrogen-bonded Turntrans-70.2-42.2-175.7-67.8-174.4180-163.90.5111.1N67 K71N67-R69 VanDerWaalsContact C-N 3.28Å; N67-R69 PolarHBondContact O-N 2.91Å; N67-R69 PolarHBondContact OD1-N 2.8Å; R69-K71 VanDerWaalsContact C-N 3.3Å
70E95.1Very high97.1Very high108 Ų10856.1 Ų56.151%0.50528%0.277SS..THydrogen-bonded Turntrans-85.7-5178.2-67.7-178.2-144.800113.4N67 K72N67-E70 HydrophobicContact CB-CB 4.33Å; N67-E70 WeakPolarHBondContact ND2-CG 3.46Å; N67-E70 PolarHBondContact ND2-OE1 2.8Å; N67-E70 PolarHBondContact O-N 3.11Å; N67-E70 PolarHBondContact OD1-N 3.03Å; E70-K72 VanDerWaalsContact C-N 3.27Å; E70-K72 HydrophobicContact CB-CB 4.38Å; E70-K72 HydrophobicContact CB-CD 4.02Å; E70-K72 HydrophobicContact CB-CG 4.11Å; E70-K72 PolarHBondContact O-N 3.22Å; E70-K72 WeakPolarHBondContact OE2-CD 3.03Å; E70-K72 IonicContact OE2-NZ 3.01Å; E70-K72 PolarHBondContact OE2-NZ 2.91Å
71K95.1Very high97.1Very high70 Ų7056.5 Ų56.530%0.30426%0.258SS..THydrogen-bonded Turntrans5147.8-171.7-55.2-177.2177.3-172.70112.4S24 Y25 E26 S28 N67 K68 R69S24-K71 VanDerWaalsContact CA-O 3.28Å; S24-K71 WeakPolarHBondContact CA-O 3.38Å; Y25-K71 HydrophobicContact CD1-CB 4.13Å; Y25-K71 VanDerWaalsContact CD1-O 3.27Å; Y25-K71 WeakPolarHBondContact CD1-O 3.34Å; Y25-K71 HydrophobicContact CD2-CB 4.17Å; Y25-K71 HydrophobicContact CE1-CB 3.87Å; Y25-K71 HydrophobicContact CE2-CB 3.92Å; Y25-K71 HydrophobicContact CE2-CD 4.4Å; Y25-K71 HydrophobicContact CE2-CG 4.04Å; Y25-K71 HydrophobicContact CG-CB 4.27Å; Y25-K71 PolarHBondContact N-O 2.97Å; Y25-K71 VanDerWaalsContact O-CB 3.23Å; Y25-K71 WeakPolarHBondContact O-CB 3.37Å; Y25-K71 WeakPolarHBondContact O-CD 3.4Å; E26-K71 PolarHBondContact O-NZ 2.77Å; S28-K71 WeakPolarHBondContact OG-CE 3.33Å; S28-K71 PolarHBondContact OG-NZ 2.83Å; N67-K71 WeakPolarHBondContact O-CA 3.44Å; N67-K71 PolarHBondContact O-N 2.9Å; K68-K71 PolarHBondContact O-N 2.04Å; R69-K71 VanDerWaalsContact C-N 3.3Å
72K96.2Very high97.1Very high104 Ų10458.6 Ų58.645%0.45228%0.277SS..EExtended strand (participates in β ladder)trans-124.7146.7-179.4-70.8176.8-168.2161.60110.9C23 N67 E70C23-K72 CarbonylContact O-C 3.55Å; C23-K72 WeakPolarHBondContact O-CA 2.87Å; N67-K72 PolarHBondContact N-O 2.83Å; N67-K72 PolarHBondContact O-N 2.89Å; E70-K72 VanDerWaalsContact C-N 3.27Å; E70-K72 HydrophobicContact CB-CB 4.38Å; E70-K72 HydrophobicContact CB-CD 4.02Å; E70-K72 HydrophobicContact CB-CG 4.11Å; E70-K72 PolarHBondContact O-N 3.22Å; E70-K72 WeakPolarHBondContact OE2-CD 3.03Å; E70-K72 IonicContact OE2-NZ 3.01Å; E70-K72 PolarHBondContact OE2-NZ 2.91Å
73L96.3Very high97Very high4 Ų459.8 Ų59.82%0.02130%0.297CS..EExtended strand (participates in β ladder)trans-133.5152.2157.574.8157.7000111.3C23 Y25 F33 W35 I64 F65 F66 C90C23-L73 HydrophobicContact CB-CD2 3.57Å; C23-L73 HydrophobicContact CB-CG 3.94Å; C23-L73 PolarHBondContact N-O 3.27Å; C23-L73 PolarHBondContact O-N 2.95Å; Y25-L73 HydrophobicContact CD1-CD2 4.45Å; F33-L73 HydrophobicContact CB-CD1 4Å; F33-L73 HydrophobicContact CD1-CD2 4.3Å; W35-L73 HydrophobicContact CZ2-CG 4.49Å; I64-L73 HydrophobicContact CG2-CB 4.27Å; I64-L73 HydrophobicContact CG2-CD1 3.97Å; F65-L73 CarbonylContact O-C 3.49Å; F65-L73 WeakPolarHBondContact O-CA 3.38Å; F65-L73 WeakPolarHBondContact O-CB 3.44Å; F66-L73 HydrophobicContact CD2-CB 4.07Å; L73-C90 VanDerWaalsContact CD2-SG 3.56Å
74S98.2Very high96.9Very high16 Ų1660 Ų6011%0.11230%0.298CS..EExtended strand (participates in β ladder)trans-127.4143.7171.160.30000110.6L21 I64 F65 H76L21-S74 CarbonylContact O-C 3.58Å; L21-S74 WeakPolarHBondContact O-CA 3.22Å; L21-S74 WeakPolarHBondContact O-CB 3.2Å; I64-S74 CarbonylContact C-O 3.42Å; I64-S74 VanDerWaalsContact CA-O 3.27Å; I64-S74 WeakPolarHBondContact CA-O 3.43Å; F65-S74 PolarHBondContact N-O 3.06Å; F65-S74 PolarHBondContact O-N 3.46Å; S74-H76 PolarHBondContact OG-CD2 2.91Å; S74-H76 VanDerWaalsContact OG-CD2 3.27Å; S74-H76 PolarHBondContact OG-NE2 3.3Å
75L98.7Very high96.8Very high0 Ų064.3 Ų64.30%033%0.327CS..EExtended strand (participates in β ladder)trans-101.4123.9167.1175.767.5000108.1I20 L21 W35 L47 I48 F62 T63 I64 I77 Y88I20-L75 WeakPolarHBondContact CA-O 3.16Å; L21-L75 HydrophobicContact CB-CB 4.38Å; L21-L75 HydrophobicContact CD1-CD2 4.23Å; L21-L75 PolarHBondContact N-O 2.93Å; L21-L75 PolarHBondContact O-N 3.42Å; W35-L75 HydrophobicContact CB-CD2 4.25Å; W35-L75 HydrophobicContact CD2-CB 3.71Å; W35-L75 HydrophobicContact CD2-CD2 3.88Å; W35-L75 HydrophobicContact CD2-CG 4.36Å; W35-L75 HydrophobicContact CE3-CB 4.18Å; W35-L75 HydrophobicContact CE3-CD2 3.84Å; W35-L75 HydrophobicContact CG-CB 4.09Å; W35-L75 HydrophobicContact CG-CD2 4.06Å; W35-L75 HydrophobicContact CG-CG 4.46Å; W35-L75 HydrophobicContact CH2-CB 4.3Å; W35-L75 HydrophobicContact CZ2-CB 3.86Å; W35-L75 HydrophobicContact CZ3-CB 4.45Å; W35-L75 HydrophobicContact CZ3-CD2 4.48Å; L47-L75 HydrophobicContact CD2-CD1 4.24Å; L47-L75 HydrophobicContact CD2-CD2 3.64Å; I48-L75 HydrophobicContact CG2-CD1 3.8Å; F62-L75 HydrophobicContact CB-CD1 4.37Å; T63-L75 CarbonylContact O-C 3.44Å; T63-L75 WeakPolarHBondContact O-CA 3.36Å; I64-L75 HydrophobicContact CG1-CD1 4.44Å; L75-I77 HydrophobicContact CD2-CD1 4.35Å; L75-I77 HydrophobicContact CD2-CG1 4.37Å; L75-I77 HydrophobicContact CG-CG1 4.2Å; L75-Y88 HydrophobicContact CD2-CD1 3.81Å; L75-Y88 HydrophobicContact CD2-CE1 4.21Å
76H98.6Very high96.8Very high41 Ų4161.8 Ų61.819%0.1932%0.322CS..EExtended strand (participates in β ladder)trans-110.2127.4174.7-68.8-138.1000107.8T18 A19 F62 T63 F65 S74T18-H76 HydrophobicContact CG2-CB 4.5Å; A19-H76 WeakPolarHBondContact O-CA 3.46Å; F62-H76 CarbonylContact C-O 3.53Å; F62-H76 WeakPolarHBondContact CA-O 3.49Å; T63-H76 PolarHBondContact N-O 2.83Å; T63-H76 PolarHBondContact O-N 2.79Å; F65-H76 AromaticContact CD2-CD2 3.5Å; F65-H76 AromaticContact CD2-CE1 3.89Å; F65-H76 AromaticContact CD2-CG 3.86Å; F65-H76 AromaticContact CD2-NE2 3.54Å; F65-H76 HydrophobicContact CE2-CB 4.22Å; F65-H76 AromaticContact CE2-CD2 3.82Å; F65-H76 AromaticContact CE2-CE1 3.81Å; F65-H76 AromaticContact CE2-CG 3.67Å; F65-H76 AromaticContact CE2-ND1 3.66Å; F65-H76 AromaticContact CE2-NE2 3.92Å; S74-H76 PolarHBondContact OG-CD2 2.91Å; S74-H76 VanDerWaalsContact OG-CD2 3.27Å; S74-H76 PolarHBondContact OG-NE2 3.3Å
77I98.5Very high96.8Very high3 Ų364.9 Ų64.92%0.01534%0.342CS..EExtended strand (participates in β ladder)trans-114.7104.9175.2-45.4179.7000105.8T18 A19 R61 F62 L75 Y88T18-I77 CarbonylContact C-O 3.44Å; T18-I77 VanDerWaalsContact CA-O 3.28Å; T18-I77 WeakPolarHBondContact CA-O 3.43Å; A19-I77 HydrophobicContact CB-CB 4.16Å; A19-I77 HydrophobicContact CB-CG1 4.46Å; A19-I77 PolarHBondContact N-O 2.82Å; A19-I77 PolarHBondContact O-N 2.81Å; R61-I77 WeakPolarHBondContact O-CA 3.12Å; F62-I77 HydrophobicContact CD1-CB 4.39Å; F62-I77 HydrophobicContact CD1-CD1 4.33Å; F62-I77 HydrophobicContact CD1-CG1 3.91Å; F62-I77 HydrophobicContact CD1-CG2 4Å; F62-I77 HydrophobicContact CE1-CB 4.44Å; F62-I77 HydrophobicContact CE1-CD1 4.08Å; F62-I77 HydrophobicContact CE1-CG1 4.08Å; F62-I77 HydrophobicContact CE1-CG2 3.68Å; L75-I77 HydrophobicContact CD2-CD1 4.35Å; L75-I77 HydrophobicContact CD2-CG1 4.37Å; L75-I77 HydrophobicContact CG-CG1 4.2Å; I77-Y88 HydrophobicContact CD1-CD1 4.46Å; I77-Y88 HydrophobicContact CD1-CE1 3.64Å; I77-Y88 HydrophobicContact CD1-CE2 4.33Å; I77-Y88 WeakPolarHBondContact CD1-OH 3.28Å
78T98.4Very high96.9Very high58 Ų5863.7 Ų63.736%0.35633%0.334SS..  trans-83.3159.2176.957.20000110.4T18 R61 S80T18-T78 HydrophobicContact CG2-CG2 4.31Å; R61-T78 WeakPolarHBondContact CB-O 3.47Å; R61-T78 WeakPolarHBondContact CD-O 3.4Å; R61-T78 PolarHBondContact NH1-O 2.8Å; R61-T78 PolarHBondContact O-N 2.96Å; R61-T78 PolarHBondContact O-OG1 2.72Å; T78-S80 VanDerWaalsContact C-N 3.32Å; T78-S80 PolarHBondContact O-N 3.04Å
79D98Very high97.1Very high86 Ų8661.2 Ų61.246%0.4632%0.323SS..SBendtrans49.454.9177.7-179.251000111R61 Q81R61-D79 PolarHBondContact NH1-O 2.76Å; D79-Q81 WeakPolarHBondContact O-CG 3.37Å; D79-Q81 PolarHBondContact O-N 3.46Å
80S98Very high97.3Very high10 Ų1050 Ų507%0.0728%0.282CS..  trans-57.8137-172.4-62.10000111.1E15 G16 E17 T78E15-S80 CarbonylContact C-O 3.54Å; E15-S80 VanDerWaalsContact CA-O 3.28Å; E15-S80 WeakPolarHBondContact CA-O 3.36Å; E15-S80 WeakPolarHBondContact CG-O 3.24Å; G16-S80 PolarHBondContact N-O 2.94Å; E17-S80 VanDerWaalsContact O-CB 3.27Å; E17-S80 WeakPolarHBondContact O-CB 3.27Å; E17-S80 PolarHBondContact O-N 3.25Å; E17-S80 PolarHBondContact O-OG 3.14Å; T78-S80 VanDerWaalsContact C-N 3.32Å; T78-S80 PolarHBondContact O-N 3.04Å
81Q97.9Very high97.3Very high87 Ų8746.5 Ų46.541%0.40727%0.271SS..  trans-119.8156.5-177.2-57.1-179.60.300110.1D79 G83 D84D79-Q81 WeakPolarHBondContact O-CG 3.37Å; D79-Q81 PolarHBondContact O-N 3.46Å; Q81-G83 PolarHBondContact O-N 3.05Å; Q81-G83 VanDerWaalsContact O-N 3.08Å; Q81-D84 PolarHBondContact N-OD2 3.02Å; Q81-D84 WeakPolarHBondContact O-CB 3.31Å; Q81-D84 PolarHBondContact O-N 3Å
82P96.7Very high97Very high89 Ų8944.7 Ų44.758%0.57827%0.269SS*.G310 helixtrans-53.4-33.7175.5-28.535.9000113.4D84 S85P82-D84 PolarHBondContact O-N 3.44Å; P82-S85 WeakPolarHBondContact O-CB 3.12Å; P82-S85 PolarHBondContact O-N 3.43Å; P82-S85 PolarHBondContact O-OG 3.41Å; P82-S85 VanDerWaalsContact O-OG 3.05Å
83G96.1Very high97.1Very high51 Ų5141.8 Ų41.853%0.52626%0.26SS..G310 helixtrans-67.1-10.6175.600000115.3F39 Q81 S85F39-G83 WeakPolarHBondContact CE1-O 3.44Å; F39-G83 WeakPolarHBondContact CZ-O 3.35Å; Q81-G83 PolarHBondContact O-N 3.05Å; Q81-G83 VanDerWaalsContact O-N 3.08Å; G83-S85 VanDerWaalsContact C-N 3.26Å
84D97Very high97.1Very high16 Ų1643.7 Ų43.79%0.08627%0.273CS..G310 helixtrans-84.5-2.4174.8-59.8-33000112.2R61 Q81 P82 A86 Y88R61-D84 IonicContact CZ-OD1 2.74Å; R61-D84 IonicContact CZ-OD2 3.75Å; R61-D84 VanDerWaalsContact CZ-OD2 3.32Å; R61-D84 IonicContact NH1-OD1 2.58Å; R61-D84 IonicContact NH1-OD2 3.81Å; R61-D84 PolarHBondContact NH1-OD2 2.83Å; R61-D84 VanDerWaalsContact NH2-CG 3.3Å; R61-D84 IonicContact NH2-OD1 3.67Å; R61-D84 PolarHBondContact NH2-OD1 3.35Å; R61-D84 IonicContact NH2-OD2 2.78Å; R61-D84 PolarHBondContact NH2-OD2 2.79Å; Q81-D84 PolarHBondContact N-OD2 3.02Å; Q81-D84 WeakPolarHBondContact O-CB 3.31Å; Q81-D84 PolarHBondContact O-N 3Å; P82-D84 PolarHBondContact O-N 3.44Å; D84-A86 PolarHBondContact O-N 3.05Å; D84-Y88 WeakPolarHBondContact O-CE2 3.45Å; D84-Y88 PolarHBondContact O-OH 2.98Å
85S97.3Very high97.1Very high90 Ų9045.3 Ų45.363%0.62928%0.282SS*.  trans-70.195.8179.7-63.30000111.1P82 G83P82-S85 WeakPolarHBondContact O-CB 3.12Å; P82-S85 PolarHBondContact O-N 3.43Å; P82-S85 PolarHBondContact O-OG 3.41Å; P82-S85 VanDerWaalsContact O-OG 3.05Å; G83-S85 VanDerWaalsContact C-N 3.26Å
86A97.5Very high97Very high29 Ų2947.9 Ų47.924%0.2430%0.298CS..SBendtrans-150171.2-176.100000111.6W37 F39 D84 Y88W37-A86 HydrophobicContact CB-CB 4.35Å; F39-A86 HydrophobicContact CD1-CB 3.85Å; F39-A86 HydrophobicContact CE1-CB 3.79Å; F39-A86 HydrophobicContact CZ-CB 4.44Å; D84-A86 PolarHBondContact O-N 3.05Å; A86-Y88 HydrophobicContact CB-CD2 4.49Å; A86-Y88 HydrophobicContact CB-CE2 3.94Å; A86-Y88 WeakPolarHBondContact O-CD2 3.33Å; A86-Y88 WeakPolarHBondContact O-CE2 3.34Å
87T98.1Very high96.9Very high78 Ų7848.4 Ų48.448%0.47931%0.305SS..EExtended strand (participates in β ladder)trans-87.1131.4165-55.60000109.3W37 Q38 F89W37-T87 CarbonylContact C-O 3.55Å; W37-T87 WeakPolarHBondContact CA-O 3.24Å; Q38-T87 PolarHBondContact N-O 2.96Å; Q38-T87 PolarHBondContact O-N 2.78Å; T87-F89 HydrophobicContact CG2-CD2 4.45Å; T87-F89 HydrophobicContact CG2-CE1 3.83Å; T87-F89 HydrophobicContact CG2-CE2 3.68Å; T87-F89 HydrophobicContact CG2-CZ 3.33Å
88Y97.9Very high96.7Very high30 Ų3051.4 Ų51.412%0.11832%0.324CS..EExtended strand (participates in β ladder)trans-112.6128.7-177.5-69.2-96.3000111.2Q6 L21 Y36 W37 L47 L75 I77 D84 A86Q6-Y88 PolarHBondContact NE2-O 3.03Å; L21-Y88 VanDerWaalsContact CD1-CB 3.44Å; L21-Y88 HydrophobicContact CD1-CD1 4.02Å; L21-Y88 HydrophobicContact CD1-CD2 3.81Å; L21-Y88 HydrophobicContact CD1-CG 3.48Å; L21-Y88 VanDerWaalsContact CD1-CG 3.48Å; Y36-Y88 CarbonylContact O-C 3.56Å; Y36-Y88 VanDerWaalsContact O-CA 3.32Å; Y36-Y88 WeakPolarHBondContact O-CA 3.41Å; W37-Y88 HydrophobicContact CB-CD1 4.11Å; W37-Y88 HydrophobicContact CB-CE1 3.97Å; L47-Y88 HydrophobicContact CD2-CD1 4.18Å; L47-Y88 HydrophobicContact CD2-CE1 3.92Å; L75-Y88 HydrophobicContact CD2-CD1 3.81Å; L75-Y88 HydrophobicContact CD2-CE1 4.21Å; I77-Y88 HydrophobicContact CD1-CD1 4.46Å; I77-Y88 HydrophobicContact CD1-CE1 3.64Å; I77-Y88 HydrophobicContact CD1-CE2 4.33Å; I77-Y88 WeakPolarHBondContact CD1-OH 3.28Å; D84-Y88 WeakPolarHBondContact O-CE2 3.45Å; D84-Y88 PolarHBondContact O-OH 2.98Å; A86-Y88 HydrophobicContact CB-CD2 4.49Å; A86-Y88 HydrophobicContact CB-CE2 3.94Å; A86-Y88 WeakPolarHBondContact O-CD2 3.33Å; A86-Y88 WeakPolarHBondContact O-CE2 3.34Å
89F97.1Very high96.6Very high73 Ų7350.9 Ų50.932%0.3232%0.322SS..EExtended strand (participates in β ladder)trans-116.1133.4-179.5-54.9-83.2000110.8W35 Y36 Q38 P44 T87W35-F89 CarbonylContact C-O 3.6Å; W35-F89 WeakPolarHBondContact CA-O 3.27Å; Y36-F89 PolarHBondContact N-O 2.78Å; Y36-F89 PolarHBondContact O-N 2.9Å; Q38-F89 HydrophobicContact CB-CD2 4.44Å; Q38-F89 HydrophobicContact CB-CE2 3.72Å; Q38-F89 VanDerWaalsContact OE1-CE2 3.23Å; P44-F89 HydrophobicContact CG-CE2 4.45Å; T87-F89 HydrophobicContact CG2-CD2 4.45Å; T87-F89 HydrophobicContact CG2-CE1 3.83Å; T87-F89 HydrophobicContact CG2-CE2 3.68Å; T87-F89 HydrophobicContact CG2-CZ 3.33Å
90C96.6Very high96.5Very high8 Ų848.2 Ų48.25%0.05431%0.312CS..EExtended strand (participates in β ladder)trans-98.2143.4167.7171.40000108.9Q6 C23 W35 L73Q6-C90 VanDerWaalsContact CD-N 3.26Å; Q6-C90 HydrophobicContact CG-CB 3.72Å; C23-C90 HydrophobicContact CB-CB 3.52Å; C23-C90 WeakPolarHBondContact CB-SG 3.44Å; C23-C90 WeakPolarHBondContact SG-CB 3.15Å; C23-C90 CovalentContact SG-SG 2.04Å; C23-C90 PolarHBondContact SG-SG 3.27Å; W35-C90 HydrophobicContact CD2-CB 4.27Å; W35-C90 HydrophobicContact CE3-CB 4.21Å; W35-C90 HydrophobicContact CH2-CB 3.89Å; W35-C90 HydrophobicContact CZ2-CB 3.93Å; W35-C90 HydrophobicContact CZ3-CB 4.03Å; L73-C90 VanDerWaalsContact CD2-SG 3.56Å
91A94.9Very high96.4Very high34 Ų3451.4 Ų51.428%0.28133%0.332SS..  trans-130.9158165.600000111.1P34 Y36P34-A91 WeakPolarHBondContact CD-O 3.23Å; P34-A91 HydrophobicContact CG-CB 4.04Å; P34-A91 PolarHBondContact O-N 2.72Å; Y36-A91 HydrophobicContact CE2-CB 4.27Å
92A89.6Confident96.3Very high32 Ų3248.2 Ų48.226%0.26433%0.325SS..  trans-137.30173.100000107.2V4 Y25 F30 F33V4-A92 HydrophobicContact CG1-CB 3.57Å; Y25-A92 HydrophobicContact CG-CB 4.28Å; F30-A92 HydrophobicContact CB-CB 4.27Å; F30-A92 WeakPolarHBondContact CB-OXT 3.48Å; F30-A92 VanDerWaalsContact CD1-C 3.44Å; F30-A92 WeakPolarHBondContact CD1-OXT 3.47Å; F30-A92 HydrophobicContact CD2-CB 3.39Å; F30-A92 WeakPolarHBondContact CE1-O 3.48Å; F30-A92 WeakPolarHBondContact CE1-OXT 3.15Å; F30-A92 HydrophobicContact CE2-CB 3.75Å; F30-A92 VanDerWaalsContact CG-C 3.45Å; F30-A92 HydrophobicContact CG-CB 3.94Å; F30-A92 WeakPolarHBondContact CG-OXT 3.49Å; F30-A92 WeakPolarHBondContact CZ-O 3.28Å; F33-A92 HydrophobicContact CD1-CB 3.7Å; F33-A92 HydrophobicContact CE1-CB 3.57Å

Retrieved 92 of 92 residues in 119.9 ms (Link to these results)

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