X5J4P7_MOUSE Loading...

IgM heavy chain VDJ region

AlphaFold DB , UniProt , Accession X5J4P7, Species MOUSE (Mus musculus, Mouse), Gene n/a, Length 101 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
1S97.1Very high94.2Very high110 Ų11069.5 Ų69.577%0.76945%0.446SS*.  0167.4049.20000109L59S1-L59 CarbonylContact C-O 3.43Å; S1-L59 WeakPolarHBondContact CA-O 3.29Å
2C97.5Very high94.1Very high23 Ų2371.1 Ų71.116%0.15544%0.438CS..EExtended strand (participates in β ladder)trans-141114.5174.41660000109.3W16 T58 L59 C76C2-W16 HydrophobicContact CB-CH2 3.85Å; C2-W16 HydrophobicContact CB-CZ2 4.02Å; C2-T58 CarbonylContact O-C 3.56Å; C2-T58 WeakPolarHBondContact O-CA 3.23Å; C2-L59 HydrophobicContact CB-CB 4.49Å; C2-L59 PolarHBondContact N-O 3.13Å; C2-L59 PolarHBondContact O-N 3.26Å; C2-C76 HydrophobicContact CB-CB 3.37Å; C2-C76 WeakPolarHBondContact CB-SG 3.29Å; C2-C76 WeakPolarHBondContact SG-CB 3.35Å; C2-C76 CovalentContact SG-SG 2.01Å; C2-C76 PolarHBondContact SG-SG 3.27Å
3A97.3Very high94.2Very high77 Ų7770.8 Ų70.864%0.63642%0.424SS*.EExtended strand (participates in β ladder)trans-86.1127.9173.800000109.4
4A95Very high94.4Very high21 Ų2166.2 Ų66.217%0.17440%0.396CS..  trans-92.8145.6177.800000111.2F7 F9 N57A4-F7 HydrophobicContact CB-CE1 4.01Å; A4-F7 HydrophobicContact CB-CE2 4.46Å; A4-F7 HydrophobicContact CB-CZ 3.72Å; A4-F9 HydrophobicContact CB-CB 4.29Å; A4-F9 HydrophobicContact CB-CD2 3.4Å; A4-F9 VanDerWaalsContact CB-CD2 3.4Å; A4-F9 HydrophobicContact CB-CE2 4.05Å; A4-F9 HydrophobicContact CB-CG 4.2Å; A4-N57 PolarHBondContact N-O 2.97Å
5S93.5Very high94.6Very high105 Ų10561.8 Ų61.873%0.73437%0.369SS*.  trans-144.1160.3173.2610000110F7S5-F7 WeakPolarHBondContact O-CD1 3.37Å; S5-F7 PolarHBondContact O-N 3.13Å
6G90.9Very high94.8Very high81 Ų8158.5 Ų58.584%0.83535%0.348SS*.SBendtrans83.21.7177.800000115.8
7F89.9Confident95Very high44 Ų4455.3 Ų55.319%0.19333%0.329CS..SBendtrans-155.8164.8172.663.5-84.7000111.6A4 S5 F9 Y12 I14 R78A4-F7 HydrophobicContact CB-CE1 4.01Å; A4-F7 HydrophobicContact CB-CE2 4.46Å; A4-F7 HydrophobicContact CB-CZ 3.72Å; S5-F7 WeakPolarHBondContact O-CD1 3.37Å; S5-F7 PolarHBondContact O-N 3.13Å; F7-F9 HydrophobicContact CE2-CB 4.36Å; F7-F9 HydrophobicContact CE2-CD2 4.38Å; F7-F9 PolarHBondContact O-N 3.1Å; F7-Y12 AromaticContact CD2-CD2 3.67Å; F7-Y12 HydrophobicContact CD2-CD2 3.67Å; F7-Y12 HydrophobicContact CD2-CE2 4.12Å; F7-Y12 HydrophobicContact CE2-CD2 4.17Å; F7-I14 HydrophobicContact CE2-CD1 3.8Å; F7-I14 HydrophobicContact CZ-CD1 3.93Å; F7-R78 HydrophobicContact CE2-CG 4.27Å; F7-R78 HydrophobicContact CZ-CB 4.31Å; F7-R78 HydrophobicContact CZ-CG 4.34Å
8D93Very high95.1Very high77 Ų7753.3 Ų53.341%0.41232%0.315SS..  trans-73.691.2173.4-176.8-5.1000110.6S10 R11 Y12D8-S10 PolarHBondContact O-N 2.93Å; D8-S10 VanDerWaalsContact O-N 3.12Å; D8-S10 WeakPolarHBondContact OD1-CB 3.32Å; D8-S10 PolarHBondContact OD1-N 3.2Å; D8-S10 VanDerWaalsContact OD1-N 3.15Å; D8-S10 PolarHBondContact OD1-OG 3.03Å; D8-R11 HydrophobicContact CB-CG 4.37Å; D8-R11 PolarHBondContact O-N 2.93Å; D8-R11 VanDerWaalsContact O-N 3.15Å; D8-R11 WeakPolarHBondContact OD2-CD 3.31Å; D8-R11 WeakPolarHBondContact OD2-CG 3.33Å; D8-Y12 WeakPolarHBondContact O-CD2 3.31Å
9F94.1Very high95.3Very high1 Ų154.2 Ų54.20%0.00432%0.316CS..G310 helixtrans-51.3-36.4-179178.4-99.1000112.7A4 F7 R11 Y12 I14 R52 N54 N57 L59A4-F9 HydrophobicContact CB-CB 4.29Å; A4-F9 HydrophobicContact CB-CD2 3.4Å; A4-F9 VanDerWaalsContact CB-CD2 3.4Å; A4-F9 HydrophobicContact CB-CE2 4.05Å; A4-F9 HydrophobicContact CB-CG 4.2Å; F7-F9 HydrophobicContact CE2-CB 4.36Å; F7-F9 HydrophobicContact CE2-CD2 4.38Å; F7-F9 PolarHBondContact O-N 3.1Å; F9-R11 PolarHBondContact O-N 3.13Å; F9-R11 VanDerWaalsContact O-N 3.13Å; F9-Y12 PolarHBondContact O-N 3.19Å; F9-I14 HydrophobicContact CD2-CD1 3.95Å; F9-I14 HydrophobicContact CD2-CG1 3.95Å; F9-I14 HydrophobicContact CE2-CB 4.41Å; F9-I14 HydrophobicContact CE2-CD1 4.04Å; F9-I14 HydrophobicContact CE2-CG1 3.57Å; F9-I14 HydrophobicContact CZ-CG1 4.2Å; F9-R52 HydrophobicContact CE1-CB 4.18Å; F9-R52 HydrophobicContact CZ-CB 4.17Å; F9-R52 PolarHBondContact O-NH2 3.48Å; F9-N54 WeakPolarHBondContact CE1-OD1 3.5Å; F9-N57 HydrophobicContact CB-CB 3.91Å; F9-N57 WeakPolarHBondContact CB-OD1 3.38Å; F9-N57 HydrophobicContact CD1-CB 4.38Å; F9-N57 HydrophobicContact CG-CB 4.15Å; F9-L59 HydrophobicContact CE2-CB 4.3Å; F9-L59 HydrophobicContact CZ-CB 4.16Å
10S94.4Very high95.3Very high44 Ų4452.2 Ų52.231%0.30831%0.306SS..G310 helixtrans-66.4-15.4-174.877.50000113.9D8 P33D8-S10 PolarHBondContact O-N 2.93Å; D8-S10 VanDerWaalsContact O-N 3.12Å; D8-S10 WeakPolarHBondContact OD1-CB 3.32Å; D8-S10 PolarHBondContact OD1-N 3.2Å; D8-S10 VanDerWaalsContact OD1-N 3.15Å; D8-S10 PolarHBondContact OD1-OG 3.03Å; S10-P33 VanDerWaalsContact O-CB 3.27Å; S10-P33 WeakPolarHBondContact O-CB 3.5Å
11R93.4Very high95.4Very high182 Ų18254.6 Ų54.669%0.68732%0.323SS*.G310 helixtrans-99.5-8.4-176.7-64.1-174.377.3176.26.7114.7D8 F9D8-R11 HydrophobicContact CB-CG 4.37Å; D8-R11 PolarHBondContact O-N 2.93Å; D8-R11 VanDerWaalsContact O-N 3.15Å; D8-R11 WeakPolarHBondContact OD2-CD 3.31Å; D8-R11 WeakPolarHBondContact OD2-CG 3.33Å; F9-R11 PolarHBondContact O-N 3.13Å; F9-R11 VanDerWaalsContact O-N 3.13Å
12Y93.5Very high95.3Very high88 Ų8853.9 Ų53.935%0.34533%0.333SS..SBendtrans-117.2150.1-174.1-60.9-80.6000112.5F7 D8 F9 R52 R78F7-Y12 AromaticContact CD2-CD2 3.67Å; F7-Y12 HydrophobicContact CD2-CD2 3.67Å; F7-Y12 HydrophobicContact CD2-CE2 4.12Å; F7-Y12 HydrophobicContact CE2-CD2 4.17Å; D8-Y12 WeakPolarHBondContact O-CD2 3.31Å; F9-Y12 PolarHBondContact O-N 3.19Å; Y12-R52 PolarHBondContact O-NH1 3.22Å; Y12-R78 HydrophobicContact CG-CG 4.38Å
13W95.3Very high95.2Very high68 Ų6859.6 Ų59.626%0.25836%0.355SS..  trans-65148158.4-68.175.6000109E30 I31 N32 T37 P79 Y81W13-E30 HydrophobicContact CE3-CB 4.27Å; W13-E30 HydrophobicContact CE3-CG 3.54Å; W13-E30 HydrophobicContact CZ3-CG 3.77Å; W13-I31 WeakPolarHBondContact CA-O 3.35Å; W13-I31 VanDerWaalsContact CE3-C 3.43Å; W13-N32 HydrophobicContact CD2-CB 3.64Å; W13-N32 VanDerWaalsContact CE2-CB 3.41Å; W13-N32 HydrophobicContact CE3-CB 3.71Å; W13-N32 VanDerWaalsContact CE3-N 3.35Å; W13-N32 HydrophobicContact CG-CB 4.46Å; W13-N32 HydrophobicContact CH2-CB 3.54Å; W13-N32 HydrophobicContact CZ2-CB 3.38Å; W13-N32 HydrophobicContact CZ3-CB 3.68Å; W13-T37 HydrophobicContact CH2-CG2 3.91Å; W13-P79 HydrophobicContact CB-CG 4Å; W13-P79 WeakPolarHBondContact O-CD 3.34Å; W13-Y81 HydrophobicContact CB-CE2 4.05Å; W13-Y81 HydrophobicContact CG-CE2 4.11Å
14I96.6Very high95.1Very high6 Ų658.5 Ų58.53%0.03135%0.351CS..EExtended strand (participates in β ladder)trans-137.8135.2175.4-41.7-76.1000107.6F7 F9 E30 I31 L59 A77 R78F7-I14 HydrophobicContact CE2-CD1 3.8Å; F7-I14 HydrophobicContact CZ-CD1 3.93Å; F9-I14 HydrophobicContact CD2-CD1 3.95Å; F9-I14 HydrophobicContact CD2-CG1 3.95Å; F9-I14 HydrophobicContact CE2-CB 4.41Å; F9-I14 HydrophobicContact CE2-CD1 4.04Å; F9-I14 HydrophobicContact CE2-CG1 3.57Å; F9-I14 HydrophobicContact CZ-CG1 4.2Å; I14-E30 WeakPolarHBondContact O-CA 3.5Å; I14-I31 PolarHBondContact N-O 2.84Å; I14-I31 PolarHBondContact O-N 3.13Å; I14-I31 VanDerWaalsContact O-N 3.11Å; I14-L59 HydrophobicContact CB-CD1 4.29Å; I14-L59 HydrophobicContact CB-CD2 4.02Å; I14-L59 HydrophobicContact CG2-CD2 3.6Å; I14-A77 WeakPolarHBondContact CG2-O 3.45Å; I14-R78 HydrophobicContact CD1-CB 4.25Å; I14-R78 HydrophobicContact CD1-CG 3.99Å
15S97.1Very high95.2Very high0 Ų062.2 Ų62.20%037%0.368CS..EExtended strand (participates in β ladder)trans-111.4155.6-173.2-42.40000111.3G29 E30 C76 A77 F88S15-G29 CarbonylContact C-O 3.58Å; S15-G29 VanDerWaalsContact CA-O 3.24Å; S15-G29 WeakPolarHBondContact CA-O 3.25Å; S15-G29 WeakPolarHBondContact CB-O 3.41Å; S15-E30 WeakPolarHBondContact OG-CB 3.22Å; S15-E30 PolarHBondContact OG-OE2 3.5Å; S15-E30 VanDerWaalsContact OG-OE2 3.08Å; S15-C76 CarbonylContact O-C 3.59Å; S15-C76 VanDerWaalsContact O-CA 3.32Å; S15-C76 WeakPolarHBondContact O-CA 3.16Å; S15-A77 PolarHBondContact N-O 3.1Å; S15-A77 PolarHBondContact O-N 3.39Å; S15-F88 WeakPolarHBondContact OG-CE1 3.13Å
16W98.1Very high95.3Very high9 Ų960.1 Ų60.13%0.03435%0.347CS..EExtended strand (participates in β ladder)trans-105.4138.5161.7-78.2101.5000109.8C2 I28 G29 L59 Y60 L61 Y75 C76C2-W16 HydrophobicContact CB-CH2 3.85Å; C2-W16 HydrophobicContact CB-CZ2 4.02Å; W16-I28 HydrophobicContact CB-CB 4.06Å; W16-I28 HydrophobicContact CB-CD1 4.05Å; W16-I28 WeakPolarHBondContact O-CB 3.48Å; W16-I28 PolarHBondContact O-N 3.13Å; W16-G29 PolarHBondContact N-O 2.78Å; W16-G29 PolarHBondContact O-N 2.9Å; W16-L59 VanDerWaalsContact CD1-CD2 3.48Å; W16-L59 HydrophobicContact CD2-CD2 4.27Å; W16-L59 HydrophobicContact CG-CD2 4.18Å; W16-L59 HydrophobicContact CZ2-CD2 4.22Å; W16-L59 HydrophobicContact CZ2-CG 4.36Å; W16-L59 VanDerWaalsContact NE1-CG 3.32Å; W16-Y60 PolarHBondContact NE1-O 2.94Å; W16-Y60 VanDerWaalsContact NE1-O 3.16Å; W16-L61 HydrophobicContact CB-CD1 4.31Å; W16-L61 HydrophobicContact CB-CD2 4.3Å; W16-L61 HydrophobicContact CD2-CB 3.86Å; W16-L61 HydrophobicContact CD2-CD1 4.48Å; W16-L61 HydrophobicContact CD2-CD2 3.86Å; W16-L61 HydrophobicContact CD2-CG 4.31Å; W16-L61 HydrophobicContact CE3-CB 4.46Å; W16-L61 HydrophobicContact CE3-CD2 4Å; W16-L61 HydrophobicContact CG-CB 4.17Å; W16-L61 HydrophobicContact CG-CD1 3.95Å; W16-L61 HydrophobicContact CG-CD2 3.98Å; W16-L61 HydrophobicContact CG-CG 4.28Å; W16-L61 HydrophobicContact CZ2-CB 3.9Å; W16-Y75 CarbonylContact C-O 3.56Å; W16-Y75 WeakPolarHBondContact CA-O 3.42Å; W16-Y75 VanDerWaalsContact CE3-C 3.49Å; W16-C76 HydrophobicContact CE3-CB 4.45Å; W16-C76 HydrophobicContact CH2-CB 4.3Å; W16-C76 HydrophobicContact CZ2-CB 4.49Å; W16-C76 HydrophobicContact CZ3-CB 4.28Å
17V97.7Very high95.5Very high4 Ų459.8 Ų59.82%0.02432%0.32CS..EExtended strand (participates in β ladder)trans-133.2146.5177.3-177.40000107.5L25 E26 Y75 F88 W91V17-L25 HydrophobicContact CG1-CB 3.91Å; V17-L25 HydrophobicContact CG1-CD2 3.82Å; V17-L25 HydrophobicContact CG1-CG 4.41Å; V17-E26 CarbonylContact C-O 3.4Å; V17-E26 WeakPolarHBondContact CA-O 3.11Å; V17-E26 WeakPolarHBondContact CG1-O 3.43Å; V17-Y75 PolarHBondContact N-O 3.07Å; V17-Y75 PolarHBondContact O-N 3.25Å; V17-F88 HydrophobicContact CG2-CZ 4.41Å; V17-W91 HydrophobicContact CB-CH2 4.03Å; V17-W91 HydrophobicContact CB-CZ3 3.79Å; V17-W91 HydrophobicContact CG1-CH2 3.91Å; V17-W91 HydrophobicContact CG1-CZ3 3.94Å; V17-W91 HydrophobicContact CG2-CH2 3.83Å; V17-W91 HydrophobicContact CG2-CZ3 3.96Å
18R97.5Very high95.9Very high19 Ų1957.7 Ų57.77%0.07231%0.311CS..EExtended strand (participates in β ladder)trans-126.9158.517267.4179-169.81745112.6E26 I28 L44 D70 A72 L73 Y74R18-E26 HydrophobicContact CG-CB 4.16Å; R18-E26 IonicContact CZ-OE2 3.97Å; R18-E26 PolarHBondContact N-O 2.73Å; R18-E26 IonicContact NE-OE2 2.73Å; R18-E26 PolarHBondContact NE-OE2 2.81Å; R18-E26 IonicContact NH2-OE1 3.73Å; R18-E26 IonicContact NH2-OE2 3.9Å; R18-E26 PolarHBondContact NH2-OE2 3.46Å; R18-E26 PolarHBondContact O-N 3.36Å; R18-I28 HydrophobicContact CB-CD1 3.9Å; R18-I28 HydrophobicContact CB-CG1 4.39Å; R18-I28 HydrophobicContact CG-CD1 4.05Å; R18-I28 HydrophobicContact CG-CG1 4.04Å; R18-L44 VanDerWaalsContact NH2-CD2 3.3Å; R18-D70 IonicContact CZ-OD1 3.65Å; R18-D70 IonicContact NH1-OD1 2.75Å; R18-D70 PolarHBondContact NH1-OD1 2.86Å; R18-D70 IonicContact NH2-OD1 2.79Å; R18-A72 HydrophobicContact CB-CB 3.97Å; R18-A72 HydrophobicContact CG-CB 4.46Å; R18-L73 CarbonylContact C-O 3.56Å; R18-L73 WeakPolarHBondContact CA-O 3.18Å; R18-L73 WeakPolarHBondContact CB-O 3.39Å; R18-Y74 HydrophobicContact CB-CD1 3.9Å; R18-Y74 HydrophobicContact CB-CE1 3.89Å; R18-Y74 HydrophobicContact CB-CG 4.29Å
19Q97.9Very high96.1Very high70 Ų7054 Ų5433%0.32729%0.291SS..EExtended strand (participates in β ladder)trans-133.8105.7173.3-169.1176.122.200109.6K23 L25 A72 L73 Y75Q19-K23 VanDerWaalsContact CG-O 3.29Å; Q19-K23 WeakPolarHBondContact CG-O 3.39Å; Q19-K23 PolarHBondContact NE2-O 2.96Å; Q19-K23 VanDerWaalsContact NE2-O 3.13Å; Q19-L25 HydrophobicContact CB-CD2 4.13Å; Q19-A72 WeakPolarHBondContact O-CA 3.28Å; Q19-A72 VanDerWaalsContact O-CB 3.31Å; Q19-A72 WeakPolarHBondContact O-CB 3.27Å; Q19-L73 PolarHBondContact N-O 3.15Å; Q19-L73 PolarHBondContact O-N 3.2Å; Q19-Y75 HydrophobicContact CB-CE2 4.01Å
20A97Very high96.2Very high14 Ų1454.9 Ų54.912%0.11630%0.295CS..  trans-73.2154.3173.300000110.5G22 K23 A72A20-G22 PolarHBondContact O-N 2.76Å; A20-K23 HydrophobicContact CB-CB 4.21Å; A20-K23 HydrophobicContact CB-CD 4.07Å; A20-K23 HydrophobicContact CB-CG 4.19Å; A20-K23 PolarHBondContact O-N 2.8Å; A20-A72 HydrophobicContact CB-CB 4.39Å
21P95.9Very high96.4Very high103 Ų10352.9 Ų52.967%0.66928%0.281SS*.THydrogen-bonded Turntrans-52.1128176.4-26.634.5000112.1K23 T71P21-K23 PolarHBondContact O-N 2.62Å; P21-T71 VanDerWaalsContact CD-O 3.29Å; P21-T71 WeakPolarHBondContact CD-O 3.49Å
22G95.7Very high96.5Very high95 Ų9544.8 Ų44.898%0.97925%0.252SS*.THydrogen-bonded Turntrans71.56.8-179.400000115.5A20A20-G22 PolarHBondContact O-N 2.76Å
23K95.8Very high96.6Very high143 Ų14342.3 Ų42.362%0.62225%0.246SC*.  trans-112.3162.2177.1-59.8-163.4-177.4177.40112.2Q19 A20 P21Q19-K23 VanDerWaalsContact CG-O 3.29Å; Q19-K23 WeakPolarHBondContact CG-O 3.39Å; Q19-K23 PolarHBondContact NE2-O 2.96Å; Q19-K23 VanDerWaalsContact NE2-O 3.13Å; A20-K23 HydrophobicContact CB-CB 4.21Å; A20-K23 HydrophobicContact CB-CD 4.07Å; A20-K23 HydrophobicContact CB-CG 4.19Å; A20-K23 PolarHBondContact O-N 2.8Å; P21-K23 PolarHBondContact O-N 2.62Å
24G95.5Very high96.6Very high54 Ų5444.2 Ų44.256%0.55726%0.262SS*.  trans-72.6179.6169.100000112.7E26G24-E26 PolarHBondContact O-N 2.81Å
25L95.6Very high96.6Very high100 Ų10046.5 Ų46.552%0.52428%0.278SS..EExtended strand (participates in β ladder)trans-67.4129173-68.2166.9000110.3V17 Q19 Y75 W91V17-L25 HydrophobicContact CG1-CB 3.91Å; V17-L25 HydrophobicContact CG1-CD2 3.82Å; V17-L25 HydrophobicContact CG1-CG 4.41Å; Q19-L25 HydrophobicContact CB-CD2 4.13Å; L25-Y75 HydrophobicContact CD2-CD2 4.36Å; L25-Y75 HydrophobicContact CD2-CE2 4.26Å; L25-W91 HydrophobicContact CD1-CH2 3.87Å; L25-W91 HydrophobicContact CD1-CZ2 4.33Å; L25-W91 HydrophobicContact CD1-CZ3 4.46Å; L25-W91 HydrophobicContact CD2-CH2 4.31Å; L25-W91 HydrophobicContact CD2-CZ3 4.22Å
26E96.1Very high96.6Very high61 Ų6150.5 Ų50.529%0.28531%0.306SS..EExtended strand (participates in β ladder)trans-116.8117.8176.2-176.3-177.6-162.600108.8V17 R18 G24 L44V17-E26 CarbonylContact C-O 3.4Å; V17-E26 WeakPolarHBondContact CA-O 3.11Å; V17-E26 WeakPolarHBondContact CG1-O 3.43Å; R18-E26 HydrophobicContact CG-CB 4.16Å; R18-E26 IonicContact CZ-OE2 3.97Å; R18-E26 PolarHBondContact N-O 2.73Å; R18-E26 IonicContact NE-OE2 2.73Å; R18-E26 PolarHBondContact NE-OE2 2.81Å; R18-E26 IonicContact NH2-OE1 3.73Å; R18-E26 IonicContact NH2-OE2 3.9Å; R18-E26 PolarHBondContact NH2-OE2 3.46Å; R18-E26 PolarHBondContact O-N 3.36Å; G24-E26 PolarHBondContact O-N 2.81Å; E26-L44 HydrophobicContact CG-CD1 4.29Å
27W96.3Very high96.6Very high74 Ų7452.8 Ų52.828%0.2832%0.321SS..EExtended strand (participates in β ladder)trans-70.8131.1176.3-179.684.8000110.3G29 E30 N39 Y40 T41 F88W27-G29 VanDerWaalsContact CZ2-CA 3.48Å; W27-E30 HydrophobicContact CH2-CG 4.47Å; W27-E30 HydrophobicContact CZ2-CB 3.96Å; W27-E30 HydrophobicContact CZ2-CG 3.6Å; W27-N39 HydrophobicContact CH2-CB 3.7Å; W27-N39 HydrophobicContact CZ2-CB 4.28Å; W27-Y40 VanDerWaalsContact CZ3-C 3.47Å; W27-T41 VanDerWaalsContact CE3-OG1 3.3Å; W27-T41 WeakPolarHBondContact O-CB 3.42Å; W27-T41 PolarHBondContact O-OG1 3.04Å; W27-F88 AromaticContact CD1-CZ 3.94Å
28I97.1Very high96.6Very high0 Ų055.5 Ų55.50%034%0.335CS..EExtended strand (participates in β ladder)trans-90.2-46.5179.3-65.9164.2000110.1W16 R18 Y40 T41 L44 F48 L61 Y74W16-I28 HydrophobicContact CB-CB 4.06Å; W16-I28 HydrophobicContact CB-CD1 4.05Å; W16-I28 WeakPolarHBondContact O-CB 3.48Å; W16-I28 PolarHBondContact O-N 3.13Å; R18-I28 HydrophobicContact CB-CD1 3.9Å; R18-I28 HydrophobicContact CB-CG1 4.39Å; R18-I28 HydrophobicContact CG-CD1 4.05Å; R18-I28 HydrophobicContact CG-CG1 4.04Å; I28-Y40 WeakPolarHBondContact O-CA 3.41Å; I28-T41 PolarHBondContact O-N 2.78Å; I28-L44 HydrophobicContact CB-CD1 4.45Å; I28-L44 HydrophobicContact CG1-CD1 4.03Å; I28-F48 HydrophobicContact CG2-CB 4.09Å; I28-F48 HydrophobicContact CG2-CD2 3.76Å; I28-F48 HydrophobicContact CG2-CG 4.12Å; I28-L61 HydrophobicContact CD1-CD2 4.02Å; I28-L61 HydrophobicContact CG2-CD1 4.36Å; I28-Y74 HydrophobicContact CD1-CD1 3.64Å; I28-Y74 HydrophobicContact CD1-CE1 3.67Å
29G96.9Very high96.6Very high0 Ų057.8 Ų57.80%035%0.348CS..EExtended strand (participates in β ladder)trans164.8177.2-173.100000112S15 W16 W27 N39S15-G29 CarbonylContact C-O 3.58Å; S15-G29 VanDerWaalsContact CA-O 3.24Å; S15-G29 WeakPolarHBondContact CA-O 3.25Å; S15-G29 WeakPolarHBondContact CB-O 3.41Å; W16-G29 PolarHBondContact N-O 2.78Å; W16-G29 PolarHBondContact O-N 2.9Å; W27-G29 VanDerWaalsContact CZ2-CA 3.48Å; G29-N39 CarbonylContact C-O 3.6Å; G29-N39 WeakPolarHBondContact CA-O 3.46Å
30E96.8Very high96.5Very high18 Ų1856.4 Ų56.48%0.08434%0.341CS..EExtended strand (participates in β ladder)trans-151.8156179.169.5-168.7-179.200112W13 I14 S15 W27 I38 N39 Y81W13-E30 HydrophobicContact CE3-CB 4.27Å; W13-E30 HydrophobicContact CE3-CG 3.54Å; W13-E30 HydrophobicContact CZ3-CG 3.77Å; I14-E30 WeakPolarHBondContact O-CA 3.5Å; S15-E30 WeakPolarHBondContact OG-CB 3.22Å; S15-E30 PolarHBondContact OG-OE2 3.5Å; S15-E30 VanDerWaalsContact OG-OE2 3.08Å; W27-E30 HydrophobicContact CH2-CG 4.47Å; W27-E30 HydrophobicContact CZ2-CB 3.96Å; W27-E30 HydrophobicContact CZ2-CG 3.6Å; E30-I38 CarbonylContact O-C 3.54Å; E30-I38 VanDerWaalsContact O-CA 3.28Å; E30-I38 WeakPolarHBondContact O-CA 3.43Å; E30-I38 VanDerWaalsContact O-CG2 3.27Å; E30-I38 WeakPolarHBondContact O-CG2 3.44Å; E30-N39 HydrophobicContact CG-CB 4.17Å; E30-N39 PolarHBondContact N-O 2.79Å; E30-N39 PolarHBondContact O-N 2.75Å; E30-N39 PolarHBondContact OE1-ND2 2.81Å; E30-Y81 PolarHBondContact OE1-OH 3.44Å; E30-Y81 PolarHBondContact OE2-OH 3.44Å
31I97.8Very high96.5Very high2 Ų257.2 Ų57.21%0.0134%0.344CS..EExtended strand (participates in β ladder)trans-124.6137.3-178.5-175.1161.5000110.4W13 I14 I38 I50 R52 L59W13-I31 WeakPolarHBondContact CA-O 3.35Å; W13-I31 VanDerWaalsContact CE3-C 3.43Å; I14-I31 PolarHBondContact N-O 2.84Å; I14-I31 PolarHBondContact O-N 3.13Å; I14-I31 VanDerWaalsContact O-N 3.11Å; I31-I38 HydrophobicContact CB-CG1 4.37Å; I31-I38 HydrophobicContact CB-CG2 4.46Å; I31-I38 HydrophobicContact CD1-CD1 3.96Å; I31-I38 HydrophobicContact CD1-CG1 3.95Å; I31-I38 HydrophobicContact CG1-CG1 3.96Å; I31-I50 HydrophobicContact CB-CG2 3.86Å; I31-I50 HydrophobicContact CG2-CG2 3.67Å; I31-R52 HydrophobicContact CD1-CG 3.94Å; I31-R52 HydrophobicContact CG1-CG 4.38Å; I31-R52 HydrophobicContact CG2-CB 4.39Å; I31-R52 HydrophobicContact CG2-CG 4.46Å; I31-L59 HydrophobicContact CG2-CD1 3.39Å
32N96.1Very high96.4Very high13 Ų1357.8 Ų57.87%0.0735%0.348CS..  trans-76.5165.3-179.377.7-22.5000112.2W13 N34 S35 S36 T37 R52W13-N32 HydrophobicContact CD2-CB 3.64Å; W13-N32 VanDerWaalsContact CE2-CB 3.41Å; W13-N32 HydrophobicContact CE3-CB 3.71Å; W13-N32 VanDerWaalsContact CE3-N 3.35Å; W13-N32 HydrophobicContact CG-CB 4.46Å; W13-N32 HydrophobicContact CH2-CB 3.54Å; W13-N32 HydrophobicContact CZ2-CB 3.38Å; W13-N32 HydrophobicContact CZ3-CB 3.68Å; N32-N34 VanDerWaalsContact C-N 3.31Å; N32-N34 PolarHBondContact ND2-OD1 2.85Å; N32-N34 PolarHBondContact O-N 2.77Å; N32-N34 PolarHBondContact OD1-OD1 2.86Å; N32-N34 VanDerWaalsContact OD1-OD1 3.08Å; N32-S35 PolarHBondContact O-N 2.61Å; N32-S35 VanDerWaalsContact O-N 3.15Å; N32-S35 VanDerWaalsContact OD1-C 3.27Å; N32-S35 VanDerWaalsContact OD1-CA 3.26Å; N32-S35 WeakPolarHBondContact OD1-CA 3.32Å; N32-S35 PolarHBondContact OD1-N 2.85Å; N32-S36 PolarHBondContact ND2-OG 3.14Å; N32-S36 PolarHBondContact OD1-N 3.07Å; N32-T37 PolarHBondContact N-O 3Å; N32-T37 PolarHBondContact OD1-N 2.85Å; N32-T37 PolarHBondContact OD1-O 2.67Å; N32-R52 WeakPolarHBondContact O-CD 3.35Å; N32-R52 PolarHBondContact O-NH1 3.11Å
33P96.4Very high96.3Very high35 Ų3557.2 Ų57.223%0.22733%0.329CS..THydrogen-bonded Turntrans-44.2-44.8179.6-41.344.5000117.1S10 R52 N54S10-P33 VanDerWaalsContact O-CB 3.27Å; S10-P33 WeakPolarHBondContact O-CB 3.5Å; P33-R52 VanDerWaalsContact CA-NH1 3.31Å; P33-N54 PolarHBondContact O-ND2 2.01Å
34N95.5Very high96.2Very high109 Ų10950.6 Ų50.658%0.58330%0.3SS*.THydrogen-bonded Turntrans-100.39.4-17466.61.8000113.1N32 S36N32-N34 VanDerWaalsContact C-N 3.31Å; N32-N34 PolarHBondContact ND2-OD1 2.85Å; N32-N34 PolarHBondContact O-N 2.77Å; N32-N34 PolarHBondContact OD1-OD1 2.86Å; N32-N34 VanDerWaalsContact OD1-OD1 3.08Å; N34-S36 PolarHBondContact O-N 3.48Å; N34-S36 VanDerWaalsContact O-N 3.09Å; N34-S36 WeakPolarHBondContact OD1-CB 3.17Å; N34-S36 PolarHBondContact OD1-N 2.86Å; N34-S36 VanDerWaalsContact OD1-N 3.11Å; N34-S36 PolarHBondContact OD1-OG 2.89Å
35S96.8Very high96Very high54 Ų5453.9 Ų53.938%0.37830%0.299SS..SBendtrans6110.5-178.9-50.30000115.6N32 T37 R52N32-S35 PolarHBondContact O-N 2.61Å; N32-S35 VanDerWaalsContact O-N 3.15Å; N32-S35 VanDerWaalsContact OD1-C 3.27Å; N32-S35 VanDerWaalsContact OD1-CA 3.26Å; N32-S35 WeakPolarHBondContact OD1-CA 3.32Å; N32-S35 PolarHBondContact OD1-N 2.85Å; S35-T37 VanDerWaalsContact C-N 3.27Å; S35-T37 PolarHBondContact O-N 3.27Å; S35-R52 WeakPolarHBondContact OG-CD 2.96Å; S35-R52 WeakPolarHBondContact OG-CG 3.48Å
36S97Very high95.9Very high84 Ų8455 Ų5559%0.58731%0.306SS*.SBendtrans-74.2-19.3179.773.60000113.2N32 N34N32-S36 PolarHBondContact ND2-OG 3.14Å; N32-S36 PolarHBondContact OD1-N 3.07Å; N34-S36 PolarHBondContact O-N 3.48Å; N34-S36 VanDerWaalsContact O-N 3.09Å; N34-S36 WeakPolarHBondContact OD1-CB 3.17Å; N34-S36 PolarHBondContact OD1-N 2.86Å; N34-S36 VanDerWaalsContact OD1-N 3.11Å; N34-S36 PolarHBondContact OD1-OG 2.89Å
37T97.3Very high95.9Very high57 Ų5753 Ų5335%0.3530%0.296SS..  trans-138131-174.5-53.50000110.1W13 N32 S35W13-T37 HydrophobicContact CH2-CG2 3.91Å; N32-T37 PolarHBondContact N-O 3Å; N32-T37 PolarHBondContact OD1-N 2.85Å; N32-T37 PolarHBondContact OD1-O 2.67Å; S35-T37 VanDerWaalsContact C-N 3.27Å; S35-T37 PolarHBondContact O-N 3.27Å
38I97.5Very high95.9Very high60 Ų6049.5 Ų49.531%0.30828%0.283SS..EExtended strand (participates in β ladder)trans-132120.4175.1-44.4176.6000108.2E30 I31 Y40 I50E30-I38 CarbonylContact O-C 3.54Å; E30-I38 VanDerWaalsContact O-CA 3.28Å; E30-I38 WeakPolarHBondContact O-CA 3.43Å; E30-I38 VanDerWaalsContact O-CG2 3.27Å; E30-I38 WeakPolarHBondContact O-CG2 3.44Å; I31-I38 HydrophobicContact CB-CG1 4.37Å; I31-I38 HydrophobicContact CB-CG2 4.46Å; I31-I38 HydrophobicContact CD1-CD1 3.96Å; I31-I38 HydrophobicContact CD1-CG1 3.95Å; I31-I38 HydrophobicContact CG1-CG1 3.96Å; I38-Y40 HydrophobicContact CB-CD2 4.44Å; I38-Y40 HydrophobicContact CB-CE2 3.75Å; I38-Y40 HydrophobicContact CG2-CD2 3.93Å; I38-Y40 HydrophobicContact CG2-CE1 4.31Å; I38-Y40 HydrophobicContact CG2-CE2 3.21Å; I38-Y40 VanDerWaalsContact CG2-CZ 3.44Å; I38-I50 WeakPolarHBondContact CD1-O 3.35Å; I38-I50 HydrophobicContact CG2-CB 4.09Å; I38-I50 HydrophobicContact CG2-CD1 4.31Å
39N96.6Very high95.8Very high67 Ų6753.4 Ų53.436%0.35830%0.303SS..EExtended strand (participates in β ladder)trans-97.6146.7174-58.7-38.8000109.1W27 G29 E30W27-N39 HydrophobicContact CH2-CB 3.7Å; W27-N39 HydrophobicContact CZ2-CB 4.28Å; G29-N39 CarbonylContact C-O 3.6Å; G29-N39 WeakPolarHBondContact CA-O 3.46Å; E30-N39 HydrophobicContact CG-CB 4.17Å; E30-N39 PolarHBondContact N-O 2.79Å; E30-N39 PolarHBondContact O-N 2.75Å; E30-N39 PolarHBondContact OE1-ND2 2.81Å
40Y96.8Very high95.9Very high42 Ų4253.6 Ų53.617%0.16530%0.304CS..EExtended strand (participates in β ladder)trans-138.9152.8-178.5-71.9-87.3000111W27 I28 I38 P42 K45 F48 I50W27-Y40 VanDerWaalsContact CZ3-C 3.47Å; I28-Y40 WeakPolarHBondContact O-CA 3.41Å; I38-Y40 HydrophobicContact CB-CD2 4.44Å; I38-Y40 HydrophobicContact CB-CE2 3.75Å; I38-Y40 HydrophobicContact CG2-CD2 3.93Å; I38-Y40 HydrophobicContact CG2-CE1 4.31Å; I38-Y40 HydrophobicContact CG2-CE2 3.21Å; I38-Y40 VanDerWaalsContact CG2-CZ 3.44Å; Y40-P42 WeakPolarHBondContact O-CD 3.44Å; Y40-K45 HydrophobicContact CD2-CD 4.36Å; Y40-K45 HydrophobicContact CD2-CG 3.94Å; Y40-K45 HydrophobicContact CE2-CG 4.47Å; Y40-K45 HydrophobicContact CG-CB 4.12Å; Y40-K45 HydrophobicContact CG-CG 3.96Å; Y40-F48 WeakPolarHBondContact CE1-O 3.46Å; Y40-I50 HydrophobicContact CD1-CD1 4.3Å; Y40-I50 HydrophobicContact CE1-CB 4.5Å; Y40-I50 HydrophobicContact CE1-CD1 3.79Å; Y40-I50 HydrophobicContact CE1-CG1 3.81Å; Y40-I50 PolarHBondContact OH-N 2.72Å
41T96.1Very high96Very high30 Ų3055.1 Ų55.118%0.18432%0.316CS..  trans-65.9123.6157.2-69.20000108.5W27 I28 S43 L44 K45W27-T41 VanDerWaalsContact CE3-OG1 3.3Å; W27-T41 WeakPolarHBondContact O-CB 3.42Å; W27-T41 PolarHBondContact O-OG1 3.04Å; I28-T41 PolarHBondContact O-N 2.78Å; T41-S43 VanDerWaalsContact C-N 3.28Å; T41-S43 WeakPolarHBondContact CG2-OG 3.38Å; T41-S43 PolarHBondContact O-N 3.08Å; T41-S43 VanDerWaalsContact O-N 3.14Å; T41-L44 HydrophobicContact CG2-CD1 4.28Å; T41-L44 HydrophobicContact CG2-CG 4.11Å; T41-L44 PolarHBondContact O-N 2.92Å; T41-K45 PolarHBondContact O-N 3.25Å
42P95Very high96Very high116 Ų11656.1 Ų56.175%0.75332%0.32SS*.THydrogen-bonded Turntrans-53.6-39.8-171.3-30.836.1000114.6Y40 L44Y40-P42 WeakPolarHBondContact O-CD 3.44Å; P42-L44 PolarHBondContact O-N 3.24Å
43S92.5Very high96.1Very high83 Ų8357.6 Ų57.658%0.5833%0.328SS*.THydrogen-bonded Turntrans-68.7-15.9179.756.40000114.4T41T41-S43 VanDerWaalsContact C-N 3.28Å; T41-S43 WeakPolarHBondContact CG2-OG 3.38Å; T41-S43 PolarHBondContact O-N 3.08Å; T41-S43 VanDerWaalsContact O-N 3.14Å
44L93.8Very high96.1Very high4 Ų458.7 Ų58.72%0.02133%0.332CS..THydrogen-bonded Turntrans-109.2-14.5-173.6-58.8-173000113.5R18 E26 I28 T41 P42 D46 K47 F48R18-L44 VanDerWaalsContact NH2-CD2 3.3Å; E26-L44 HydrophobicContact CG-CD1 4.29Å; I28-L44 HydrophobicContact CB-CD1 4.45Å; I28-L44 HydrophobicContact CG1-CD1 4.03Å; T41-L44 HydrophobicContact CG2-CD1 4.28Å; T41-L44 HydrophobicContact CG2-CG 4.11Å; T41-L44 PolarHBondContact O-N 2.92Å; P42-L44 PolarHBondContact O-N 3.24Å; L44-D46 VanDerWaalsContact C-N 3.27Å; L44-D46 PolarHBondContact O-N 3.05Å; L44-K47 PolarHBondContact O-N 3.21Å; L44-F48 HydrophobicContact CB-CD2 3.97Å; L44-F48 HydrophobicContact CB-CE2 4.24Å; L44-F48 HydrophobicContact CD2-CE2 4.26Å; L44-F48 WeakPolarHBondContact O-CD2 3.49Å; L44-F48 PolarHBondContact O-N 3.46Å
45K92.3Very high96.1Very high123 Ų12358.2 Ų58.254%0.53534%0.343SS..THydrogen-bonded Turntrans-56.3-35.6-175.8-174.5179.5178.3-1770113.9Y40 T41 K47Y40-K45 HydrophobicContact CD2-CD 4.36Å; Y40-K45 HydrophobicContact CD2-CG 3.94Å; Y40-K45 HydrophobicContact CE2-CG 4.47Å; Y40-K45 HydrophobicContact CG-CB 4.12Å; Y40-K45 HydrophobicContact CG-CG 3.96Å; T41-K45 PolarHBondContact O-N 3.25Å; K45-K47 VanDerWaalsContact C-N 3.29Å; K45-K47 PolarHBondContact O-N 2.92Å
46D93.3Very high96.2Very high123 Ų12361.9 Ų61.966%0.65835%0.352SS*.THydrogen-bonded Turntrans-80.9-11.5-178-66-27000113.7L44L44-D46 VanDerWaalsContact C-N 3.27Å; L44-D46 PolarHBondContact O-N 3.05Å
47K95.4Very high96.2Very high19 Ų1961 Ų618%0.08334%0.341CS..THydrogen-bonded Turntrans-98-33-177.5-59.4-172.8-179.9-168.50112.5L44 K45 S64 D70L44-K47 PolarHBondContact O-N 3.21Å; K45-K47 VanDerWaalsContact C-N 3.29Å; K45-K47 PolarHBondContact O-N 2.92Å; K47-S64 PolarHBondContact O-N 2.98Å; K47-D70 WeakPolarHBondContact CD-OD2 3.24Å; K47-D70 IonicContact NZ-OD1 2.77Å; K47-D70 PolarHBondContact NZ-OD1 3.36Å; K47-D70 IonicContact NZ-OD2 3.45Å; K47-D70 PolarHBondContact NZ-OD2 2.73Å
48F96.2Very high96.2Very high1 Ų159 Ų590%0.00433%0.328CS..EExtended strand (participates in β ladder)trans-124.7136.9-169.2-57.6-62.5000112I28 Y40 L44 L61 Q62 M63 V66 Y74I28-F48 HydrophobicContact CG2-CB 4.09Å; I28-F48 HydrophobicContact CG2-CD2 3.76Å; I28-F48 HydrophobicContact CG2-CG 4.12Å; Y40-F48 WeakPolarHBondContact CE1-O 3.46Å; L44-F48 HydrophobicContact CB-CD2 3.97Å; L44-F48 HydrophobicContact CB-CE2 4.24Å; L44-F48 HydrophobicContact CD2-CE2 4.26Å; L44-F48 WeakPolarHBondContact O-CD2 3.49Å; L44-F48 PolarHBondContact O-N 3.46Å; F48-L61 HydrophobicContact CB-CD1 3.79Å; F48-L61 HydrophobicContact CD1-CD1 4.38Å; F48-L61 HydrophobicContact CD1-CD2 4.34Å; F48-L61 HydrophobicContact CD1-CG 4.25Å; F48-L61 HydrophobicContact CG-CD1 4.28Å; F48-Q62 CarbonylContact C-O 3.59Å; F48-Q62 WeakPolarHBondContact CA-O 3.43Å; F48-M63 HydrophobicContact CD1-CB 4.21Å; F48-M63 HydrophobicContact CD1-CG 3.77Å; F48-M63 HydrophobicContact CE1-CB 4.21Å; F48-M63 HydrophobicContact CE1-CE 4.28Å; F48-M63 HydrophobicContact CE1-CG 3.77Å; F48-M63 HydrophobicContact CE1-SD 4.1Å; F48-V66 HydrophobicContact CE1-CG1 3.77Å; F48-V66 HydrophobicContact CZ-CG1 4.24Å; F48-Y74 HydrophobicContact CE1-CE1 4.04Å; F48-Y74 AromaticContact CZ-CE1 3.96Å; F48-Y74 HydrophobicContact CZ-CE1 3.96Å; F48-Y74 WeakPolarHBondContact CZ-OH 3.46Å
49I96.6Very high96.2Very high82 Ų8256.1 Ų56.142%0.42131%0.313SS..EExtended strand (participates in β ladder)trans-118.5120173.3-56.7170.9000107.8Q62I49-Q62 HydrophobicContact CB-CB 4.22Å; I49-Q62 PolarHBondContact N-O 3.1Å; I49-Q62 PolarHBondContact O-N 2.79Å
50I98Very high96.3Very high3 Ų356.4 Ų56.42%0.01531%0.31CS..EExtended strand (participates in β ladder)trans-92135176.1-57.8173000108.8I31 I38 Y40 L59 L61I31-I50 HydrophobicContact CB-CG2 3.86Å; I31-I50 HydrophobicContact CG2-CG2 3.67Å; I38-I50 WeakPolarHBondContact CD1-O 3.35Å; I38-I50 HydrophobicContact CG2-CB 4.09Å; I38-I50 HydrophobicContact CG2-CD1 4.31Å; Y40-I50 HydrophobicContact CD1-CD1 4.3Å; Y40-I50 HydrophobicContact CE1-CB 4.5Å; Y40-I50 HydrophobicContact CE1-CD1 3.79Å; Y40-I50 HydrophobicContact CE1-CG1 3.81Å; Y40-I50 PolarHBondContact OH-N 2.72Å; I50-L59 HydrophobicContact CG2-CD1 3.95Å; I50-L61 HydrophobicContact CG1-CD1 3.75Å
51S98.1Very high96.4Very high50 Ų5055.5 Ų55.535%0.3531%0.308SS..EExtended strand (participates in β ladder)trans-146165.817163.90000110.5L59 Y60S51-L59 WeakPolarHBondContact O-CD1 3.47Å; S51-Y60 PolarHBondContact N-O 2.91Å; S51-Y60 PolarHBondContact O-N 3.49Å; S51-Y60 WeakPolarHBondContact OG-CB 3.21Å
52R98.1Very high96.5Very high24 Ų2459.4 Ų59.49%0.09132%0.324CS..EExtended strand (participates in β ladder)trans-142.4151.7-177.865-175.8-66.9157.92.4111.5F9 Y12 I31 N32 P33 S35 N54 T58 L59F9-R52 HydrophobicContact CE1-CB 4.18Å; F9-R52 HydrophobicContact CZ-CB 4.17Å; F9-R52 PolarHBondContact O-NH2 3.48Å; Y12-R52 PolarHBondContact O-NH1 3.22Å; I31-R52 HydrophobicContact CD1-CG 3.94Å; I31-R52 HydrophobicContact CG1-CG 4.38Å; I31-R52 HydrophobicContact CG2-CB 4.39Å; I31-R52 HydrophobicContact CG2-CG 4.46Å; N32-R52 WeakPolarHBondContact O-CD 3.35Å; N32-R52 PolarHBondContact O-NH1 3.11Å; P33-R52 VanDerWaalsContact CA-NH1 3.31Å; S35-R52 WeakPolarHBondContact OG-CD 2.96Å; S35-R52 WeakPolarHBondContact OG-CG 3.48Å; R52-N54 PolarHBondContact NE-OD1 2.83Å; R52-N54 PolarHBondContact NH2-OD1 2.77Å; R52-T58 CarbonylContact C-O 3.5Å; R52-T58 WeakPolarHBondContact CA-O 2.98Å; R52-L59 HydrophobicContact CB-CD1 4.1Å
53D97.9Very high96.5Very high44 Ų4456.8 Ų56.824%0.23530%0.302CS..EExtended strand (participates in β ladder)trans-123.5109.2170.5-176.3-24.5000108.4A55 K56 N57 T58 Y60D53-A55 WeakPolarHBondContact OD1-CB 3.41Å; D53-A55 PolarHBondContact OD1-N 2.84Å; D53-K56 HydrophobicContact CB-CB 4.19Å; D53-K56 PolarHBondContact O-N 3.16Å; D53-K56 PolarHBondContact OD1-N 3.17Å; D53-K56 VanDerWaalsContact OD1-N 3.1Å; D53-K56 WeakPolarHBondContact OD2-CD 3.41Å; D53-K56 WeakPolarHBondContact OD2-CE 3Å; D53-K56 WeakPolarHBondContact OD2-CG 3.48Å; D53-K56 IonicContact OD2-NZ 2.78Å; D53-K56 PolarHBondContact OD2-NZ 2.82Å; D53-N57 PolarHBondContact O-N 2.82Å; D53-N57 VanDerWaalsContact O-N 3.07Å; D53-T58 PolarHBondContact N-O 2.72Å; D53-T58 PolarHBondContact O-N 2.88Å; D53-Y60 HydrophobicContact CB-CE2 3.88Å
54N97.2Very high96.5Very high58 Ų5856 Ų5631%0.3130%0.297SS..THydrogen-bonded Turntrans-72.9-29.1-178.7-73.2-15.9000112.5F9 P33 R52 K56 N57F9-N54 WeakPolarHBondContact CE1-OD1 3.5Å; P33-N54 PolarHBondContact O-ND2 2.01Å; R52-N54 PolarHBondContact NE-OD1 2.83Å; R52-N54 PolarHBondContact NH2-OD1 2.77Å; N54-K56 VanDerWaalsContact C-N 3.25Å; N54-K56 PolarHBondContact O-N 2.78Å; N54-N57 PolarHBondContact O-N 3.27Å; N54-N57 PolarHBondContact O-OD1 3.11Å
55A96.3Very high96.3Very high98 Ų9862.6 Ų62.681%0.8133%0.326SS*.THydrogen-bonded Turntrans-69.5-29.4176.700000111.3D53D53-A55 WeakPolarHBondContact OD1-CB 3.41Å; D53-A55 PolarHBondContact OD1-N 2.84Å
56K97.3Very high96.4Very high132 Ų13259.1 Ų59.157%0.57431%0.314SS*.THydrogen-bonded Turntrans-98.41.9177.6-61.2-179.1-167.11620114.1D53 N54 T58D53-K56 HydrophobicContact CB-CB 4.19Å; D53-K56 PolarHBondContact O-N 3.16Å; D53-K56 PolarHBondContact OD1-N 3.17Å; D53-K56 VanDerWaalsContact OD1-N 3.1Å; D53-K56 WeakPolarHBondContact OD2-CD 3.41Å; D53-K56 WeakPolarHBondContact OD2-CE 3Å; D53-K56 WeakPolarHBondContact OD2-CG 3.48Å; D53-K56 IonicContact OD2-NZ 2.78Å; D53-K56 PolarHBondContact OD2-NZ 2.82Å; N54-K56 VanDerWaalsContact C-N 3.25Å; N54-K56 PolarHBondContact O-N 2.78Å; K56-T58 PolarHBondContact O-N 2.93Å; K56-T58 VanDerWaalsContact O-N 3.1Å; K56-T58 PolarHBondContact O-OG1 2.96Å
57N97.2Very high96.5Very high65 Ų6559.8 Ų59.835%0.34831%0.308SS..THydrogen-bonded Turntrans4738.6-171.7-62.7-38.3000113.1A4 F9 D53 N54A4-N57 PolarHBondContact N-O 2.97Å; F9-N57 HydrophobicContact CB-CB 3.91Å; F9-N57 WeakPolarHBondContact CB-OD1 3.38Å; F9-N57 HydrophobicContact CD1-CB 4.38Å; F9-N57 HydrophobicContact CG-CB 4.15Å; D53-N57 PolarHBondContact O-N 2.82Å; D53-N57 VanDerWaalsContact O-N 3.07Å; N54-N57 PolarHBondContact O-N 3.27Å; N54-N57 PolarHBondContact O-OD1 3.11Å
58T98.2Very high96.5Very high14 Ų1462 Ų629%0.08633%0.325CS..EExtended strand (participates in β ladder)trans-122.9131.9-169-61.30000111.9C2 R52 D53 K56 Y60C2-T58 CarbonylContact O-C 3.56Å; C2-T58 WeakPolarHBondContact O-CA 3.23Å; R52-T58 CarbonylContact C-O 3.5Å; R52-T58 WeakPolarHBondContact CA-O 2.98Å; D53-T58 PolarHBondContact N-O 2.72Å; D53-T58 PolarHBondContact O-N 2.88Å; K56-T58 PolarHBondContact O-N 2.93Å; K56-T58 VanDerWaalsContact O-N 3.1Å; K56-T58 PolarHBondContact O-OG1 2.96Å; T58-Y60 HydrophobicContact CG2-CD1 4.34Å; T58-Y60 HydrophobicContact CG2-CD2 4.29Å; T58-Y60 HydrophobicContact CG2-CE1 3.73Å; T58-Y60 HydrophobicContact CG2-CE2 3.69Å
59L98.4Very high96.4Very high0 Ų068.1 Ų68.10%035%0.354CS..EExtended strand (participates in β ladder)trans-97.1142.3170.1-170.173.6000110.7S1 C2 F9 I14 W16 I31 I50 S51 R52 C76S1-L59 CarbonylContact C-O 3.43Å; S1-L59 WeakPolarHBondContact CA-O 3.29Å; C2-L59 HydrophobicContact CB-CB 4.49Å; C2-L59 PolarHBondContact N-O 3.13Å; C2-L59 PolarHBondContact O-N 3.26Å; F9-L59 HydrophobicContact CE2-CB 4.3Å; F9-L59 HydrophobicContact CZ-CB 4.16Å; I14-L59 HydrophobicContact CB-CD1 4.29Å; I14-L59 HydrophobicContact CB-CD2 4.02Å; I14-L59 HydrophobicContact CG2-CD2 3.6Å; W16-L59 VanDerWaalsContact CD1-CD2 3.48Å; W16-L59 HydrophobicContact CD2-CD2 4.27Å; W16-L59 HydrophobicContact CG-CD2 4.18Å; W16-L59 HydrophobicContact CZ2-CD2 4.22Å; W16-L59 HydrophobicContact CZ2-CG 4.36Å; W16-L59 VanDerWaalsContact NE1-CG 3.32Å; I31-L59 HydrophobicContact CG2-CD1 3.39Å; I50-L59 HydrophobicContact CG2-CD1 3.95Å; S51-L59 WeakPolarHBondContact O-CD1 3.47Å; R52-L59 HydrophobicContact CB-CD1 4.1Å; L59-C76 HydrophobicContact CD2-CB 4.31Å
60Y98.5Very high96.4Very high74 Ų7464.3 Ų64.329%0.2934%0.335SS..EExtended strand (participates in β ladder)trans-122.7147.5178.8-59-85.8000110.8W16 S51 D53 T58W16-Y60 PolarHBondContact NE1-O 2.94Å; W16-Y60 VanDerWaalsContact NE1-O 3.16Å; S51-Y60 PolarHBondContact N-O 2.91Å; S51-Y60 PolarHBondContact O-N 3.49Å; S51-Y60 WeakPolarHBondContact OG-CB 3.21Å; D53-Y60 HydrophobicContact CB-CE2 3.88Å; T58-Y60 HydrophobicContact CG2-CD1 4.34Å; T58-Y60 HydrophobicContact CG2-CD2 4.29Å; T58-Y60 HydrophobicContact CG2-CE1 3.73Å; T58-Y60 HydrophobicContact CG2-CE2 3.69Å
61L98.3Very high96.3Very high23 Ų2365.6 Ų65.612%0.1234%0.343CS..EExtended strand (participates in β ladder)trans-129.9104.9170.5-170.865.2000106.3W16 I28 F48 I50 M63 Y74W16-L61 HydrophobicContact CB-CD1 4.31Å; W16-L61 HydrophobicContact CB-CD2 4.3Å; W16-L61 HydrophobicContact CD2-CB 3.86Å; W16-L61 HydrophobicContact CD2-CD1 4.48Å; W16-L61 HydrophobicContact CD2-CD2 3.86Å; W16-L61 HydrophobicContact CD2-CG 4.31Å; W16-L61 HydrophobicContact CE3-CB 4.46Å; W16-L61 HydrophobicContact CE3-CD2 4Å; W16-L61 HydrophobicContact CG-CB 4.17Å; W16-L61 HydrophobicContact CG-CD1 3.95Å; W16-L61 HydrophobicContact CG-CD2 3.98Å; W16-L61 HydrophobicContact CG-CG 4.28Å; W16-L61 HydrophobicContact CZ2-CB 3.9Å; I28-L61 HydrophobicContact CD1-CD2 4.02Å; I28-L61 HydrophobicContact CG2-CD1 4.36Å; F48-L61 HydrophobicContact CB-CD1 3.79Å; F48-L61 HydrophobicContact CD1-CD1 4.38Å; F48-L61 HydrophobicContact CD1-CD2 4.34Å; F48-L61 HydrophobicContact CD1-CG 4.25Å; F48-L61 HydrophobicContact CG-CD1 4.28Å; I50-L61 HydrophobicContact CG1-CD1 3.75Å; L61-M63 HydrophobicContact CD2-CE 3.57Å; L61-M63 HydrophobicContact CG-CE 4.23Å; L61-M63 HydrophobicContact CG-CG 4.45Å; L61-Y74 HydrophobicContact CD2-CD1 3.72Å; L61-Y74 HydrophobicContact CD2-CE1 4.14Å
62Q97.9Very high96.3Very high111 Ų11163.2 Ų63.252%0.51933%0.326SS..EExtended strand (participates in β ladder)trans-85.7128.5171.9177.1177.3-11.300108.5F48 I49F48-Q62 CarbonylContact C-O 3.59Å; F48-Q62 WeakPolarHBondContact CA-O 3.43Å; I49-Q62 HydrophobicContact CB-CB 4.22Å; I49-Q62 PolarHBondContact N-O 3.1Å; I49-Q62 PolarHBondContact O-N 2.79Å
63M95.8Very high96.4Very high61 Ų6165 Ų6530%0.334%0.338SS..EExtended strand (participates in β ladder)trans-111.4115.3-177-55.8-171.7173.600108.3F48 L61 V66 Y74 V97F48-M63 HydrophobicContact CD1-CB 4.21Å; F48-M63 HydrophobicContact CD1-CG 3.77Å; F48-M63 HydrophobicContact CE1-CB 4.21Å; F48-M63 HydrophobicContact CE1-CE 4.28Å; F48-M63 HydrophobicContact CE1-CG 3.77Å; F48-M63 HydrophobicContact CE1-SD 4.1Å; L61-M63 HydrophobicContact CD2-CE 3.57Å; L61-M63 HydrophobicContact CG-CE 4.23Å; L61-M63 HydrophobicContact CG-CG 4.45Å; M63-V66 HydrophobicContact CB-CG1 3.77Å; M63-V66 HydrophobicContact CG-CG1 4.46Å; M63-V66 HydrophobicContact SD-CG1 4.44Å; M63-Y74 HydrophobicContact CE-CD1 3.49Å; M63-Y74 VanDerWaalsContact CE-CD1 3.49Å; M63-Y74 HydrophobicContact CE-CD2 4.08Å; M63-Y74 HydrophobicContact CE-CE1 3.48Å; M63-Y74 VanDerWaalsContact CE-CE1 3.48Å; M63-Y74 HydrophobicContact CE-CE2 4.1Å; M63-Y74 HydrophobicContact CE-CG 3.8Å; M63-V97 HydrophobicContact CE-CG2 4.18Å; M63-V97 HydrophobicContact SD-CG1 4.2Å; M63-V97 HydrophobicContact SD-CG2 4.5Å
64S91.1Very high96.4Very high68 Ų6863.1 Ų63.148%0.47633%0.327SS..  trans-115.5-44.1-171.3-56.90000113.6K47K47-S64 PolarHBondContact O-N 2.98Å
65K90.9Very high96.4Very high142 Ų14261.9 Ų61.962%0.61732%0.318SS*.SBendtrans-11642.9-175.3-60-178.4-1751710111.8
66V94.5Very high96.5Very high49 Ų4957.8 Ų57.830%0.29728%0.283SS..  trans-74.4146-179.2-68.70000111.4F48 M63 D70 V99F48-V66 HydrophobicContact CE1-CG1 3.77Å; F48-V66 HydrophobicContact CZ-CG1 4.24Å; M63-V66 HydrophobicContact CB-CG1 3.77Å; M63-V66 HydrophobicContact CG-CG1 4.46Å; M63-V66 HydrophobicContact SD-CG1 4.44Å; V66-D70 WeakPolarHBondContact CA-OD2 3.35Å; V66-D70 HydrophobicContact CB-CB 4.22Å; V66-D70 HydrophobicContact CG1-CB 4.27Å; V66-V99 HydrophobicContact CB-CG2 4.26Å; V66-V99 HydrophobicContact CG2-CG1 4.37Å; V66-V99 HydrophobicContact CG2-CG2 4.1Å
67R95.1Very high96.4Very high137 Ų13751.7 Ų51.752%0.51726%0.258SS..  trans-124.1172.1176.3-69.7179.1-95.6169.3-10.8109.4E69 D70 V99R67-E69 IonicContact NH1-OE1 3.2Å; R67-E69 PolarHBondContact O-N 3Å; R67-E69 VanDerWaalsContact O-N 3.13Å; R67-D70 PolarHBondContact N-OD2 2.87Å; R67-D70 WeakPolarHBondContact O-CB 3.35Å; R67-D70 PolarHBondContact O-N 3.15Å; R67-V99 WeakPolarHBondContact O-CB 3.37Å; R67-V99 WeakPolarHBondContact O-CG1 3.33Å
68S95.5Very high96.2Very high65 Ų6549.8 Ų49.846%0.45525%0.245SC..G310 helixtrans-53.8-34.9178.1540000113.2D70 T71 V99S68-D70 PolarHBondContact O-N 3.12Å; S68-T71 WeakPolarHBondContact O-CB 3.41Å; S68-T71 PolarHBondContact O-N 3.05Å; S68-T71 VanDerWaalsContact O-N 3.1Å; S68-T71 PolarHBondContact O-OG1 3.13Å; S68-V99 VanDerWaalsContact CA-O 3.31Å; S68-V99 WeakPolarHBondContact CA-O 3.34Å
69E93.8Very high95.6Very high131 Ų13149.3 Ų49.361%0.61224%0.243SC*.G310 helixtrans-59.7-21.1173.8-60.5163.7-130.300114.4R67 T71R67-E69 IonicContact NH1-OE1 3.2Å; R67-E69 PolarHBondContact O-N 3Å; R67-E69 VanDerWaalsContact O-N 3.13Å; E69-T71 VanDerWaalsContact C-N 3.28Å
70D95.9Very high94.8Very high1 Ų152.8 Ų52.81%0.00526%0.261CS..G310 helixtrans-88.35179.2-57.8-57.9000112.2R18 K47 V66 R67 S68 A72 Y74R18-D70 IonicContact CZ-OD1 3.65Å; R18-D70 IonicContact NH1-OD1 2.75Å; R18-D70 PolarHBondContact NH1-OD1 2.86Å; R18-D70 IonicContact NH2-OD1 2.79Å; K47-D70 WeakPolarHBondContact CD-OD2 3.24Å; K47-D70 IonicContact NZ-OD1 2.77Å; K47-D70 PolarHBondContact NZ-OD1 3.36Å; K47-D70 IonicContact NZ-OD2 3.45Å; K47-D70 PolarHBondContact NZ-OD2 2.73Å; V66-D70 WeakPolarHBondContact CA-OD2 3.35Å; V66-D70 HydrophobicContact CB-CB 4.22Å; V66-D70 HydrophobicContact CG1-CB 4.27Å; R67-D70 PolarHBondContact N-OD2 2.87Å; R67-D70 WeakPolarHBondContact O-CB 3.35Å; R67-D70 PolarHBondContact O-N 3.15Å; S68-D70 PolarHBondContact O-N 3.12Å; D70-A72 PolarHBondContact O-N 3.06Å; D70-Y74 PolarHBondContact O-OH 3.21Å
71T97.6Very high93.7Very high30 Ų3054.4 Ų54.418%0.18427%0.267CS..  trans-61.1116.8169.2-67.10000110.2P21 S68 E69 V97 T98 V99P21-T71 VanDerWaalsContact CD-O 3.29Å; P21-T71 WeakPolarHBondContact CD-O 3.49Å; S68-T71 WeakPolarHBondContact O-CB 3.41Å; S68-T71 PolarHBondContact O-N 3.05Å; S68-T71 VanDerWaalsContact O-N 3.1Å; S68-T71 PolarHBondContact O-OG1 3.13Å; E69-T71 VanDerWaalsContact C-N 3.28Å; T71-V97 WeakPolarHBondContact CA-O 3.26Å; T71-T98 HydrophobicContact CG2-CG2 4.35Å; T71-V99 PolarHBondContact OG1-N 2.89Å; T71-V99 PolarHBondContact OG1-O 2.93Å; T71-V99 VanDerWaalsContact OG1-O 3.13Å
72A98.1Very high92.4Very high1 Ų159.3 Ų59.31%0.00829%0.293CS..EExtended strand (participates in β ladder)trans-163.6164.4-174.800000111.6R18 Q19 A20 D70 Y74 V97R18-A72 HydrophobicContact CB-CB 3.97Å; R18-A72 HydrophobicContact CG-CB 4.46Å; Q19-A72 WeakPolarHBondContact O-CA 3.28Å; Q19-A72 VanDerWaalsContact O-CB 3.31Å; Q19-A72 WeakPolarHBondContact O-CB 3.27Å; A20-A72 HydrophobicContact CB-CB 4.39Å; D70-A72 PolarHBondContact O-N 3.06Å; A72-Y74 HydrophobicContact CB-CD2 4.23Å; A72-Y74 HydrophobicContact CB-CE2 3.7Å; A72-Y74 VanDerWaalsContact O-CD2 3.22Å; A72-Y74 WeakPolarHBondContact O-CD2 3.48Å; A72-Y74 WeakPolarHBondContact O-CE2 3.36Å; A72-V97 PolarHBondContact N-O 2.77Å; A72-V97 VanDerWaalsContact N-O 3.13Å; A72-V97 PolarHBondContact O-N 3.08Å
73L98.4Very high91Very high62 Ų6257.6 Ų57.633%0.32531%0.306SS..EExtended strand (participates in β ladder)trans-76.6131.9157.8-75.5161.6000108.9R18 Q19 Y75 T95 L96R18-L73 CarbonylContact C-O 3.56Å; R18-L73 WeakPolarHBondContact CA-O 3.18Å; R18-L73 WeakPolarHBondContact CB-O 3.39Å; Q19-L73 PolarHBondContact N-O 3.15Å; Q19-L73 PolarHBondContact O-N 3.2Å; L73-Y75 HydrophobicContact CB-CD2 4.47Å; L73-Y75 HydrophobicContact CB-CE2 3.5Å; L73-Y75 WeakPolarHBondContact CB-OH 3.32Å; L73-Y75 VanDerWaalsContact CD1-OH 3.23Å; L73-Y75 WeakPolarHBondContact CD1-OH 3.48Å; L73-T95 CarbonylContact C-O 3.51Å; L73-T95 WeakPolarHBondContact CA-O 3.27Å; L73-L96 HydrophobicContact CD2-CB 3.88Å; L73-L96 HydrophobicContact CG-CD1 4.45Å
74Y98.5Very high89.4Confident3 Ų365.2 Ų65.21%0.01233%0.333CS..EExtended strand (participates in β ladder)trans-113.7126.7179.3-72.2-100.7000110.2R18 I28 F48 L61 M63 D70 A72 G94 T95 V97R18-Y74 HydrophobicContact CB-CD1 3.9Å; R18-Y74 HydrophobicContact CB-CE1 3.89Å; R18-Y74 HydrophobicContact CB-CG 4.29Å; I28-Y74 HydrophobicContact CD1-CD1 3.64Å; I28-Y74 HydrophobicContact CD1-CE1 3.67Å; F48-Y74 HydrophobicContact CE1-CE1 4.04Å; F48-Y74 AromaticContact CZ-CE1 3.96Å; F48-Y74 HydrophobicContact CZ-CE1 3.96Å; F48-Y74 WeakPolarHBondContact CZ-OH 3.46Å; L61-Y74 HydrophobicContact CD2-CD1 3.72Å; L61-Y74 HydrophobicContact CD2-CE1 4.14Å; M63-Y74 HydrophobicContact CE-CD1 3.49Å; M63-Y74 VanDerWaalsContact CE-CD1 3.49Å; M63-Y74 HydrophobicContact CE-CD2 4.08Å; M63-Y74 HydrophobicContact CE-CE1 3.48Å; M63-Y74 VanDerWaalsContact CE-CE1 3.48Å; M63-Y74 HydrophobicContact CE-CE2 4.1Å; M63-Y74 HydrophobicContact CE-CG 3.8Å; D70-Y74 PolarHBondContact O-OH 3.21Å; A72-Y74 HydrophobicContact CB-CD2 4.23Å; A72-Y74 HydrophobicContact CB-CE2 3.7Å; A72-Y74 VanDerWaalsContact O-CD2 3.22Å; A72-Y74 WeakPolarHBondContact O-CD2 3.48Å; A72-Y74 WeakPolarHBondContact O-CE2 3.36Å; Y74-G94 CarbonylContact O-C 3.59Å; Y74-G94 VanDerWaalsContact O-CA 3.25Å; Y74-G94 WeakPolarHBondContact O-CA 3.42Å; Y74-T95 PolarHBondContact N-O 2.91Å; Y74-T95 PolarHBondContact O-N 3.09Å; Y74-V97 HydrophobicContact CD2-CB 3.8Å; Y74-V97 HydrophobicContact CD2-CG2 3.69Å; Y74-V97 HydrophobicContact CE2-CB 3.74Å; Y74-V97 HydrophobicContact CE2-CG2 4.1Å; Y74-V97 HydrophobicContact CG-CG2 4.44Å
75Y98.3Very high88Confident33 Ų3369.3 Ų69.313%0.12934%0.339CS..EExtended strand (participates in β ladder)trans-120.8139.4-175.9-53-93.5000109.9W16 V17 Q19 L25 L73 W91 G92 G94W16-Y75 CarbonylContact C-O 3.56Å; W16-Y75 WeakPolarHBondContact CA-O 3.42Å; W16-Y75 VanDerWaalsContact CE3-C 3.49Å; V17-Y75 PolarHBondContact N-O 3.07Å; V17-Y75 PolarHBondContact O-N 3.25Å; Q19-Y75 HydrophobicContact CB-CE2 4.01Å; L25-Y75 HydrophobicContact CD2-CD2 4.36Å; L25-Y75 HydrophobicContact CD2-CE2 4.26Å; L73-Y75 HydrophobicContact CB-CD2 4.47Å; L73-Y75 HydrophobicContact CB-CE2 3.5Å; L73-Y75 WeakPolarHBondContact CB-OH 3.32Å; L73-Y75 VanDerWaalsContact CD1-OH 3.23Å; L73-Y75 WeakPolarHBondContact CD1-OH 3.48Å; Y75-W91 HydrophobicContact CD1-CE3 4.38Å; Y75-W91 HydrophobicContact CG-CE3 4.12Å; Y75-W91 HydrophobicContact CG-CZ3 4.2Å; Y75-G92 WeakPolarHBondContact CD1-O 3.21Å; Y75-G94 VanDerWaalsContact CE1-CA 3.45Å
76C97.2Very high87Confident11 Ų1166.3 Ų66.37%0.07433%0.333CS..EExtended strand (participates in β ladder)trans-89.7145.7158.254.30000109.1C2 S15 W16 L59 G92C2-C76 HydrophobicContact CB-CB 3.37Å; C2-C76 WeakPolarHBondContact CB-SG 3.29Å; C2-C76 WeakPolarHBondContact SG-CB 3.35Å; C2-C76 CovalentContact SG-SG 2.01Å; C2-C76 PolarHBondContact SG-SG 3.27Å; S15-C76 CarbonylContact O-C 3.59Å; S15-C76 VanDerWaalsContact O-CA 3.32Å; S15-C76 WeakPolarHBondContact O-CA 3.16Å; W16-C76 HydrophobicContact CE3-CB 4.45Å; W16-C76 HydrophobicContact CH2-CB 4.3Å; W16-C76 HydrophobicContact CZ2-CB 4.49Å; W16-C76 HydrophobicContact CZ3-CB 4.28Å; L59-C76 HydrophobicContact CD2-CB 4.31Å; C76-G92 PolarHBondContact O-N 3.45Å
77A96.1Very high86.2Confident4 Ų472 Ų723%0.03335%0.349CS..EExtended strand (participates in β ladder)trans-144.7146177.900000111.7I14 S15 P79 F88 Y90 W91I14-A77 WeakPolarHBondContact CG2-O 3.45Å; S15-A77 PolarHBondContact N-O 3.1Å; S15-A77 PolarHBondContact O-N 3.39Å; A77-P79 WeakPolarHBondContact O-CD 3.45Å; A77-F88 HydrophobicContact CB-CB 4.15Å; A77-F88 HydrophobicContact CB-CD1 3.36Å; A77-F88 HydrophobicContact CB-CE1 3.94Å; A77-F88 HydrophobicContact CB-CG 3.88Å; A77-Y90 CarbonylContact C-O 3.4Å; A77-Y90 WeakPolarHBondContact CA-O 3.02Å; A77-W91 HydrophobicContact CB-CD2 3.89Å; A77-W91 HydrophobicContact CB-CE3 3.93Å; A77-W91 HydrophobicContact CB-CG 4.41Å; A77-W91 HydrophobicContact CB-CH2 4.36Å; A77-W91 HydrophobicContact CB-CZ2 4.35Å; A77-W91 HydrophobicContact CB-CZ3 4.17Å
78R93.4Very high85.4Confident25 Ų2568.1 Ų68.19%0.09434%0.336CS..EExtended strand (participates in β ladder)trans-96109.3171.7-170-170.891.3170.85109.5F7 Y12 I14 A89 Y90F7-R78 HydrophobicContact CE2-CG 4.27Å; F7-R78 HydrophobicContact CZ-CB 4.31Å; F7-R78 HydrophobicContact CZ-CG 4.34Å; Y12-R78 HydrophobicContact CG-CG 4.38Å; I14-R78 HydrophobicContact CD1-CB 4.25Å; I14-R78 HydrophobicContact CD1-CG 3.99Å; R78-A89 PolarHBondContact O-N 2.99Å; R78-Y90 HydrophobicContact CB-CD2 4.32Å; R78-Y90 VanDerWaalsContact CZ-CE2 3.47Å; R78-Y90 PolarHBondContact N-O 2.99Å
79P85.6Confident84.7Confident4 Ų467.2 Ų67.23%0.02633%0.332CS..EExtended strand (participates in β ladder)trans-66.8149.1171.727.4-34000111.3W13 A77 Y81 V86 W87 F88W13-P79 HydrophobicContact CB-CG 4Å; W13-P79 WeakPolarHBondContact O-CD 3.34Å; A77-P79 WeakPolarHBondContact O-CD 3.45Å; P79-Y81 HydrophobicContact CB-CD2 4.48Å; P79-Y81 HydrophobicContact CB-CE1 4.42Å; P79-Y81 HydrophobicContact CB-CE2 3.83Å; P79-Y81 HydrophobicContact CG-CE2 3.69Å; P79-Y81 WeakPolarHBondContact CG-OH 3.43Å; P79-V86 HydrophobicContact CB-CG1 3.97Å; P79-W87 CarbonylContact C-O 3.48Å; P79-W87 WeakPolarHBondContact CA-O 3.17Å; P79-F88 HydrophobicContact CB-CD1 4.01Å; P79-F88 HydrophobicContact CB-CE1 3.77Å; P79-F88 HydrophobicContact CG-CE1 4.27Å
80L80.7Confident84.4Confident73 Ų7366.7 Ų66.738%0.38233%0.325SS..EExtended strand (participates in β ladder)trans-112.3125.3160.5-73-177.2000106.5V86 W87 A89L80-V86 WeakPolarHBondContact O-CA 3.36Å; L80-W87 PolarHBondContact N-O 2.8Å; L80-W87 PolarHBondContact O-N 3.15Å; L80-A89 HydrophobicContact CD1-CB 3.5Å; L80-A89 VanDerWaalsContact CD1-CB 3.5Å; L80-A89 HydrophobicContact CD2-CB 4.39Å; L80-A89 HydrophobicContact CG-CB 3.6Å
81Y76Confident84.4Confident108 Ų10871.3 Ų71.342%0.42434%0.343SS..EExtended strand (participates in β ladder)trans-102.5113.7172.8-54.8-88.8000107.3W13 E30 P79 V86W13-Y81 HydrophobicContact CB-CE2 4.05Å; W13-Y81 HydrophobicContact CG-CE2 4.11Å; E30-Y81 PolarHBondContact OE1-OH 3.44Å; E30-Y81 PolarHBondContact OE2-OH 3.44Å; P79-Y81 HydrophobicContact CB-CD2 4.48Å; P79-Y81 HydrophobicContact CB-CE1 4.42Å; P79-Y81 HydrophobicContact CB-CE2 3.83Å; P79-Y81 HydrophobicContact CG-CE2 3.69Å; P79-Y81 WeakPolarHBondContact CG-OH 3.43Å; Y81-V86 HydrophobicContact CD1-CG1 4.42Å; Y81-V86 HydrophobicContact CD1-CG2 3.77Å; Y81-V86 HydrophobicContact CE1-CG1 4.17Å; Y81-V86 HydrophobicContact CE1-CG2 3.91Å
82D69.3Low84.3Confident126 Ų12671.1 Ų71.167%0.67435%0.346SS*.EExtended strand (participates in β ladder)trans-116.684.8172.1-176.320.5000109.1Y84 Y85D82-Y84 VanDerWaalsContact C-N 3.3Å; D82-Y84 PolarHBondContact O-N 3.45Å; D82-Y85 PolarHBondContact N-O 2.92Å; D82-Y85 VanDerWaalsContact N-O 3.11Å; D82-Y85 PolarHBondContact O-N 2.62Å
83G70Confident84.2Confident76 Ų7680 Ų8078%0.78439%0.388SS*.THydrogen-bonded Turntrans61.3-79.8179.500000114.4
84Y61.8Low84.1Confident221 Ų22178.4 Ų78.487%0.86739%0.386SS*.THydrogen-bonded Turntrans-106.7-13.7-173.8-64.5-78.6000114.5D82D82-Y84 VanDerWaalsContact C-N 3.3Å; D82-Y84 PolarHBondContact O-N 3.45Å
85Y60.8Low84.1Confident154 Ų15482.1 Ų82.160%0.60441%0.409SS*.EExtended strand (participates in β ladder)trans-121.7141.7-173.6-60.9-78.1000112.7D82 W87D82-Y85 PolarHBondContact N-O 2.92Å; D82-Y85 VanDerWaalsContact N-O 3.11Å; D82-Y85 PolarHBondContact O-N 2.62Å; Y85-W87 VanDerWaalsContact CB-NE1 3.33Å
86V71.4Confident84.1Confident79 Ų7985.5 Ų85.548%0.47943%0.429SS..EExtended strand (participates in β ladder)trans-108115.6173.5-174.10000108.5P79 L80 Y81P79-V86 HydrophobicContact CB-CG1 3.97Å; L80-V86 WeakPolarHBondContact O-CA 3.36Å; Y81-V86 HydrophobicContact CD1-CG1 4.42Å; Y81-V86 HydrophobicContact CD1-CG2 3.77Å; Y81-V86 HydrophobicContact CE1-CG1 4.17Å; Y81-V86 HydrophobicContact CE1-CG2 3.91Å
87W77.7Confident84.1Confident168 Ų16886.8 Ų86.864%0.63644%0.437SS*.EExtended strand (participates in β ladder)trans-119.3143.3173.8-54.195.8000109.2P79 L80 Y85P79-W87 CarbonylContact C-O 3.48Å; P79-W87 WeakPolarHBondContact CA-O 3.17Å; L80-W87 PolarHBondContact N-O 2.8Å; L80-W87 PolarHBondContact O-N 3.15Å; Y85-W87 VanDerWaalsContact CB-NE1 3.33Å
88F77.6Confident84.2Confident56 Ų5691.4 Ų91.425%0.24646%0.464CS..EExtended strand (participates in β ladder)trans-95.9107.1175.7-69.2-75.2000110S15 V17 W27 A77 P79 W91S15-F88 WeakPolarHBondContact OG-CE1 3.13Å; V17-F88 HydrophobicContact CG2-CZ 4.41Å; W27-F88 AromaticContact CD1-CZ 3.94Å; A77-F88 HydrophobicContact CB-CB 4.15Å; A77-F88 HydrophobicContact CB-CD1 3.36Å; A77-F88 HydrophobicContact CB-CE1 3.94Å; A77-F88 HydrophobicContact CB-CG 3.88Å; P79-F88 HydrophobicContact CB-CD1 4.01Å; P79-F88 HydrophobicContact CB-CE1 3.77Å; P79-F88 HydrophobicContact CG-CE1 4.27Å; F88-W91 HydrophobicContact CB-CD2 4.47Å; F88-W91 VanDerWaalsContact CB-CE2 3.43Å; F88-W91 HydrophobicContact CB-CZ2 3.56Å; F88-W91 HydrophobicContact CD2-CH2 4.17Å; F88-W91 AromaticContact CD2-CZ2 3.53Å; F88-W91 HydrophobicContact CD2-CZ2 3.53Å; F88-W91 HydrophobicContact CE2-CZ2 4.41Å; F88-W91 HydrophobicContact CG-CH2 4.44Å; F88-W91 AromaticContact CG-CZ2 3.66Å; F88-W91 HydrophobicContact CG-CZ2 3.66Å; F88-W91 PolarHBondContact O-NE1 2.81Å
89A79.9Confident84.3Confident45 Ų4591.6 Ų91.637%0.37247%0.469SS..EExtended strand (participates in β ladder)trans-74.2-32.8-178.500000113.5R78 L80R78-A89 PolarHBondContact O-N 2.99Å; L80-A89 HydrophobicContact CD1-CB 3.5Å; L80-A89 VanDerWaalsContact CD1-CB 3.5Å; L80-A89 HydrophobicContact CD2-CB 4.39Å; L80-A89 HydrophobicContact CG-CB 3.6Å
90Y89.1Confident84.6Confident121 Ų12196.3 Ų96.348%0.47550%0.501SS..EExtended strand (participates in β ladder)trans-129.9134.2-178.2-63.5-82.6000109.7A77 R78A77-Y90 CarbonylContact C-O 3.4Å; A77-Y90 WeakPolarHBondContact CA-O 3.02Å; R78-Y90 HydrophobicContact CB-CD2 4.32Å; R78-Y90 VanDerWaalsContact CZ-CE2 3.47Å; R78-Y90 PolarHBondContact N-O 2.99Å
91W95.1Very high84.6Confident98 Ų98100.4 Ų100.437%0.37155%0.546SS..EExtended strand (participates in β ladder)trans-124.1139.8176.2-71.982000109.9V17 L25 Y75 A77 F88V17-W91 HydrophobicContact CB-CH2 4.03Å; V17-W91 HydrophobicContact CB-CZ3 3.79Å; V17-W91 HydrophobicContact CG1-CH2 3.91Å; V17-W91 HydrophobicContact CG1-CZ3 3.94Å; V17-W91 HydrophobicContact CG2-CH2 3.83Å; V17-W91 HydrophobicContact CG2-CZ3 3.96Å; L25-W91 HydrophobicContact CD1-CH2 3.87Å; L25-W91 HydrophobicContact CD1-CZ2 4.33Å; L25-W91 HydrophobicContact CD1-CZ3 4.46Å; L25-W91 HydrophobicContact CD2-CH2 4.31Å; L25-W91 HydrophobicContact CD2-CZ3 4.22Å; Y75-W91 HydrophobicContact CD1-CE3 4.38Å; Y75-W91 HydrophobicContact CG-CE3 4.12Å; Y75-W91 HydrophobicContact CG-CZ3 4.2Å; A77-W91 HydrophobicContact CB-CD2 3.89Å; A77-W91 HydrophobicContact CB-CE3 3.93Å; A77-W91 HydrophobicContact CB-CG 4.41Å; A77-W91 HydrophobicContact CB-CH2 4.36Å; A77-W91 HydrophobicContact CB-CZ2 4.35Å; A77-W91 HydrophobicContact CB-CZ3 4.17Å; F88-W91 HydrophobicContact CB-CD2 4.47Å; F88-W91 VanDerWaalsContact CB-CE2 3.43Å; F88-W91 HydrophobicContact CB-CZ2 3.56Å; F88-W91 HydrophobicContact CD2-CH2 4.17Å; F88-W91 AromaticContact CD2-CZ2 3.53Å; F88-W91 HydrophobicContact CD2-CZ2 3.53Å; F88-W91 HydrophobicContact CE2-CZ2 4.41Å; F88-W91 HydrophobicContact CG-CH2 4.44Å; F88-W91 AromaticContact CG-CZ2 3.66Å; F88-W91 HydrophobicContact CG-CZ2 3.66Å; F88-W91 PolarHBondContact O-NE1 2.81Å
92G95.6Very high85Confident25 Ų25100.1 Ų100.126%0.25855%0.552SS.*  trans-68.5160.7160.300000110.7Y75 C76 G94Y75-G92 WeakPolarHBondContact CD1-O 3.21Å; C76-G92 PolarHBondContact O-N 3.45Å; G92-G94 PolarHBondContact O-N 3.11Å; G92-G94 VanDerWaalsContact O-N 3.13Å
93Q95.8Very high85.8Confident188 Ų18898.7 Ų98.788%0.87955%0.546SS*.  trans-65.1-15.3178.5-65.4-61.9-50.500113.6
94G96.8Very high86.7Confident29 Ų2999.9 Ų99.930%0.29953%0.533SS..  trans87.5154.9-175.500000112.4Y74 Y75 G92Y74-G94 CarbonylContact O-C 3.59Å; Y74-G94 VanDerWaalsContact O-CA 3.25Å; Y74-G94 WeakPolarHBondContact O-CA 3.42Å; Y75-G94 VanDerWaalsContact CE1-CA 3.45Å; G92-G94 PolarHBondContact O-N 3.11Å; G92-G94 VanDerWaalsContact O-N 3.13Å
95T98.1Very high88.2Confident80 Ų8092.8 Ų92.849%0.49151%0.513SS..EExtended strand (participates in β ladder)trans-133.8132.9171.9-170.80000109.9L73 Y74 V97L73-T95 CarbonylContact C-O 3.51Å; L73-T95 WeakPolarHBondContact CA-O 3.27Å; Y74-T95 PolarHBondContact N-O 2.91Å; Y74-T95 PolarHBondContact O-N 3.09Å; T95-V97 HydrophobicContact CG2-CG2 4.37Å; T95-V97 PolarHBondContact O-N 3.04Å
96L97.9Very high89.9Confident105 Ų10589 Ų8955%0.5551%0.507SS..EExtended strand (participates in β ladder)trans-78.2122.5177.1178.462.6000108.4L73L73-L96 HydrophobicContact CD2-CB 3.88Å; L73-L96 HydrophobicContact CG-CD1 4.45Å
97V97.8Very high91.1Very high38 Ų3889.7 Ų89.723%0.2351%0.509CS..EExtended strand (participates in β ladder)trans-110.9118.8168.2-178.70000107.3M63 T71 A72 Y74 T95 V99M63-V97 HydrophobicContact CE-CG2 4.18Å; M63-V97 HydrophobicContact SD-CG1 4.2Å; M63-V97 HydrophobicContact SD-CG2 4.5Å; T71-V97 WeakPolarHBondContact CA-O 3.26Å; A72-V97 PolarHBondContact N-O 2.77Å; A72-V97 VanDerWaalsContact N-O 3.13Å; A72-V97 PolarHBondContact O-N 3.08Å; Y74-V97 HydrophobicContact CD2-CB 3.8Å; Y74-V97 HydrophobicContact CD2-CG2 3.69Å; Y74-V97 HydrophobicContact CE2-CB 3.74Å; Y74-V97 HydrophobicContact CE2-CG2 4.1Å; Y74-V97 HydrophobicContact CG-CG2 4.44Å; T95-V97 HydrophobicContact CG2-CG2 4.37Å; T95-V97 PolarHBondContact O-N 3.04Å; V97-V99 HydrophobicContact CG1-CG2 4.3Å
98T97.4Very high92.1Very high100 Ų10084.1 Ų84.161%0.61350%0.5SS*.  trans-105.2127.3176-57.10000109.2T71T71-T98 HydrophobicContact CG2-CG2 4.35Å
99V95.3Very high93.2Very high30 Ų3086.2 Ų86.218%0.18252%0.52CS..  trans-118.8117.4175.5-174.40000107.1V66 R67 S68 T71 V97V66-V99 HydrophobicContact CB-CG2 4.26Å; V66-V99 HydrophobicContact CG2-CG1 4.37Å; V66-V99 HydrophobicContact CG2-CG2 4.1Å; R67-V99 WeakPolarHBondContact O-CB 3.37Å; R67-V99 WeakPolarHBondContact O-CG1 3.33Å; S68-V99 VanDerWaalsContact CA-O 3.31Å; S68-V99 WeakPolarHBondContact CA-O 3.34Å; T71-V99 PolarHBondContact OG1-N 2.89Å; T71-V99 PolarHBondContact OG1-O 2.93Å; T71-V99 VanDerWaalsContact OG1-O 3.13Å; V97-V99 HydrophobicContact CG1-CG2 4.3Å
100S91.8Very high94.3Very high102 Ų10289.7 Ų89.771%0.71353%0.532SS*.  trans-98.3161.817258.60000110.5
101A80.7Confident94.7Very high160 Ų16086.8 Ų86.8100%1.32254%0.537SS*.  trans-69.20172.600000112

Retrieved 101 of 101 residues in 24.8 ms (Link to these results)

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