X5J5M2_MOUSE Loading...

IgM heavy chain VDJ region

AlphaFold DB , UniProt , Accession X5J5M2, Species MOUSE (Mus musculus, Mouse), Gene n/a, Length 100 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
1S93Very high85.3Confident106 Ų10663.7 Ų63.774%0.74141%0.412SS*.  0162.1049.40000108.9A59 Y60S1-A59 CarbonylContact C-O 3.57Å; S1-A59 VanDerWaalsContact CA-O 3.28Å; S1-A59 WeakPolarHBondContact CA-O 3.41Å; S1-Y60 VanDerWaalsContact CB-CD1 3.5Å
2C91.1Very high85.3Confident10 Ų1067.5 Ų67.57%0.06841%0.413CS..EExtended strand (participates in β ladder)trans-140.9113.4-179.4-175.50000108.2W16 T58 A59 C76C2-W16 HydrophobicContact CB-CH2 3.6Å; C2-W16 HydrophobicContact CB-CZ2 3.76Å; C2-W16 HydrophobicContact CB-CZ3 4.5Å; C2-T58 CarbonylContact O-C 3.53Å; C2-T58 WeakPolarHBondContact O-CA 3.36Å; C2-T58 WeakPolarHBondContact O-CG2 3.27Å; C2-A59 HydrophobicContact CB-CB 4.46Å; C2-A59 PolarHBondContact N-O 3.2Å; C2-A59 PolarHBondContact O-N 3.35Å; C2-C76 HydrophobicContact CB-CB 3.47Å; C2-C76 VanDerWaalsContact CB-CB 3.47Å; C2-C76 WeakPolarHBondContact CB-SG 3.35Å; C2-C76 WeakPolarHBondContact SG-CB 3.35Å; C2-C76 CovalentContact SG-SG 2.02Å; C2-C76 PolarHBondContact SG-SG 2.98Å
3K90.8Very high85.7Confident148 Ų14866.7 Ų66.764%0.64340%0.398SS*.EExtended strand (participates in β ladder)trans-100.3126.9-179.2-172.9176.5-177.3179.40109.8T58K3-T58 HydrophobicContact CB-CG2 4.48Å
4A84.9Confident86.1Confident8 Ų862.1 Ų62.17%0.06637%0.37CS..  trans-83.1150.8175.900000111.8Y7 F9 S57A4-Y7 HydrophobicContact CB-CE1 3.6Å; A4-Y7 HydrophobicContact CB-CE2 4.15Å; A4-Y7 WeakPolarHBondContact CB-OH 3.31Å; A4-F9 HydrophobicContact CB-CB 4.23Å; A4-F9 HydrophobicContact CB-CD2 3.35Å; A4-F9 HydrophobicContact CB-CE2 4.02Å; A4-F9 HydrophobicContact CB-CG 4.13Å; A4-S57 PolarHBondContact N-O 2.97Å
5S82.5Confident86.5Confident86 Ų8658 Ų5860%0.60135%0.346SS*.  trans-155.3117.3175.665.70000113W90S5-W90 WeakPolarHBondContact O-CH2 3.22Å; S5-W90 WeakPolarHBondContact O-CZ3 3.34Å; S5-W90 WeakPolarHBondContact OG-CZ3 3.49Å
6G76.9Confident86.9Confident89 Ų8955.2 Ų55.292%0.91833%0.327SS*.SBendtrans108.38175.400000115.1
7Y72.5Confident87.3Confident48 Ų4852.8 Ų52.819%0.18831%0.313CS..SBendtrans-148.7167.8173.663.4-82.4000110.8A4 F9 Y12 M78 W90A4-Y7 HydrophobicContact CB-CE1 3.6Å; A4-Y7 HydrophobicContact CB-CE2 4.15Å; A4-Y7 WeakPolarHBondContact CB-OH 3.31Å; Y7-F9 PolarHBondContact O-N 3.01Å; Y7-Y12 AromaticContact CD2-CD2 3.54Å; Y7-Y12 HydrophobicContact CD2-CD2 3.54Å; Y7-Y12 HydrophobicContact CD2-CE2 4.04Å; Y7-Y12 HydrophobicContact CD2-CG 4.32Å; Y7-Y12 HydrophobicContact CE2-CD2 4.08Å; Y7-Y12 HydrophobicContact CE2-CG 4.48Å; Y7-Y12 HydrophobicContact CG-CD2 4.49Å; Y7-M78 HydrophobicContact CD1-SD 4.24Å; Y7-M78 HydrophobicContact CD2-SD 3.82Å; Y7-M78 HydrophobicContact CE1-SD 4.2Å; Y7-M78 HydrophobicContact CE2-CG 4.22Å; Y7-M78 HydrophobicContact CE2-SD 3.72Å; Y7-M78 HydrophobicContact CG-SD 4.04Å; Y7-W90 AromaticContact CD1-CH2 3.36Å; Y7-W90 HydrophobicContact CD1-CH2 3.36Å; Y7-W90 AromaticContact CD1-CZ2 3.31Å; Y7-W90 HydrophobicContact CD1-CZ2 3.31Å; Y7-W90 HydrophobicContact CD1-CZ3 4.18Å; Y7-W90 AromaticContact CE1-CD2 3.96Å; Y7-W90 HydrophobicContact CE1-CD2 3.96Å; Y7-W90 AromaticContact CE1-CE2 3.42Å; Y7-W90 VanDerWaalsContact CE1-CE2 3.42Å; Y7-W90 HydrophobicContact CE1-CE3 4Å; Y7-W90 AromaticContact CE1-CH2 3.19Å; Y7-W90 HydrophobicContact CE1-CH2 3.19Å; Y7-W90 AromaticContact CE1-CZ2 3.04Å; Y7-W90 HydrophobicContact CE1-CZ2 3.04Å; Y7-W90 AromaticContact CE1-CZ3 3.65Å; Y7-W90 HydrophobicContact CE1-CZ3 3.65Å
8T83.8Confident87.6Confident85 Ų8550.1 Ų50.152%0.52130%0.297SS..  trans-72.994.9174.5-51.80000109.7T10 S11 Y12T8-T10 WeakPolarHBondContact CG2-OG1 3.31Å; T8-T10 PolarHBondContact O-N 2.92Å; T8-S11 VanDerWaalsContact CG2-OG 3.29Å; T8-S11 WeakPolarHBondContact CG2-OG 3.27Å; T8-S11 WeakPolarHBondContact O-CB 3.47Å; T8-S11 PolarHBondContact O-N 2.8Å; T8-Y12 WeakPolarHBondContact O-CD2 3.4Å
9F85.3Confident87.9Confident6 Ų651.2 Ų51.23%0.02630%0.299CS..G310 helixtrans-49.7-35-176.8177.7-114.6000113.8A4 Y7 S11 I14 P33 V52 A59A4-F9 HydrophobicContact CB-CB 4.23Å; A4-F9 HydrophobicContact CB-CD2 3.35Å; A4-F9 HydrophobicContact CB-CE2 4.02Å; A4-F9 HydrophobicContact CB-CG 4.13Å; Y7-F9 PolarHBondContact O-N 3.01Å; F9-S11 VanDerWaalsContact C-N 3.26Å; F9-S11 PolarHBondContact O-N 2.8Å; F9-I14 HydrophobicContact CD2-CD1 4.13Å; F9-I14 HydrophobicContact CD2-CG1 4.46Å; F9-I14 HydrophobicContact CE2-CD1 3.82Å; F9-I14 HydrophobicContact CE2-CG1 3.77Å; F9-I14 HydrophobicContact CZ-CG1 4.41Å; F9-P33 HydrophobicContact CD1-CB 3.84Å; F9-P33 HydrophobicContact CD1-CG 4.17Å; F9-P33 HydrophobicContact CD2-CG 4.31Å; F9-P33 HydrophobicContact CE1-CB 3.55Å; F9-P33 HydrophobicContact CE1-CG 3.81Å; F9-P33 HydrophobicContact CE2-CG 3.98Å; F9-P33 HydrophobicContact CG-CG 4.43Å; F9-P33 HydrophobicContact CZ-CB 3.97Å; F9-P33 HydrophobicContact CZ-CG 3.7Å; F9-P33 WeakPolarHBondContact O-CG 3.48Å; F9-V52 HydrophobicContact CE1-CB 4.37Å; F9-V52 HydrophobicContact CE1-CG1 4.42Å; F9-V52 HydrophobicContact CZ-CB 4.48Å; F9-V52 HydrophobicContact CZ-CG1 4.13Å; F9-A59 HydrophobicContact CE2-CB 4.38Å; F9-A59 HydrophobicContact CZ-CB 4.1Å
10T89.4Confident88.2Confident56 Ų5651.5 Ų51.534%0.34429%0.294SS..G310 helixtrans-76.1-5.9-179.152.90000115T8 Y32 G34 T54T8-T10 WeakPolarHBondContact CG2-OG1 3.31Å; T8-T10 PolarHBondContact O-N 2.92Å; T10-Y32 PolarHBondContact O-OH 3.28Å; T10-G34 VanDerWaalsContact O-CA 3.25Å; T10-G34 WeakPolarHBondContact O-CA 3.42Å; T10-G34 PolarHBondContact O-N 2.9Å; T10-T54 HydrophobicContact CG2-CG2 3.87Å
11S87.9Confident88.2Confident59 Ų5954.8 Ų54.841%0.41332%0.318SS..G310 helixtrans-103-3.9-176.2-57.30000114.4T8 F9T8-S11 VanDerWaalsContact CG2-OG 3.29Å; T8-S11 WeakPolarHBondContact CG2-OG 3.27Å; T8-S11 WeakPolarHBondContact O-CB 3.47Å; T8-S11 PolarHBondContact O-N 2.8Å; F9-S11 VanDerWaalsContact C-N 3.26Å; F9-S11 PolarHBondContact O-N 2.8Å
12Y85.7Confident88.1Confident109 Ų10954.2 Ų54.243%0.42733%0.329SS..SBendtrans-131.4145.3-174.7-63.1-88.2000111.9Y7 T8 P33 M78Y7-Y12 AromaticContact CD2-CD2 3.54Å; Y7-Y12 HydrophobicContact CD2-CD2 3.54Å; Y7-Y12 HydrophobicContact CD2-CE2 4.04Å; Y7-Y12 HydrophobicContact CD2-CG 4.32Å; Y7-Y12 HydrophobicContact CE2-CD2 4.08Å; Y7-Y12 HydrophobicContact CE2-CG 4.48Å; Y7-Y12 HydrophobicContact CG-CD2 4.49Å; T8-Y12 WeakPolarHBondContact O-CD2 3.4Å; Y12-P33 WeakPolarHBondContact O-CD 3.46Å; Y12-M78 HydrophobicContact CD1-CG 4.16Å; Y12-M78 HydrophobicContact CD1-SD 3.96Å; Y12-M78 HydrophobicContact CD2-SD 4.16Å; Y12-M78 HydrophobicContact CE1-SD 4.42Å; Y12-M78 HydrophobicContact CG-CG 3.99Å; Y12-M78 HydrophobicContact CG-SD 3.8Å
13W90.6Very high88Confident57 Ų5758.1 Ų58.122%0.21635%0.346CS..  trans-67.6141.4170.3-70.887.7000110.6D30 I31 Y32 S37 N39 G79 H80W13-D30 HydrophobicContact CE3-CB 3.99Å; W13-D30 WeakPolarHBondContact CZ3-OD1 3.25Å; W13-I31 VanDerWaalsContact CE3-C 3.41Å; W13-Y32 AromaticContact CD1-CD2 3.72Å; W13-Y32 AromaticContact CD2-CD2 4Å; W13-Y32 HydrophobicContact CD2-CD2 4Å; W13-Y32 HydrophobicContact CD2-CG 4.28Å; W13-Y32 AromaticContact CE2-CD2 3.85Å; W13-Y32 VanDerWaalsContact CE3-N 3.3Å; W13-Y32 AromaticContact CG-CD2 3.95Å; W13-Y32 HydrophobicContact CG-CD2 3.95Å; W13-Y32 HydrophobicContact CZ2-CG 4.27Å; W13-Y32 AromaticContact NE1-CD2 3.66Å; W13-S37 WeakPolarHBondContact CZ3-O 3.44Å; W13-N39 WeakPolarHBondContact CH2-ND2 3.38Å; W13-N39 WeakPolarHBondContact CZ3-ND2 3.43Å; W13-G79 WeakPolarHBondContact CB-O 3.48Å; W13-G79 PolarHBondContact O-N 2.97Å; W13-H80 HydrophobicContact CB-CB 4.04Å; W13-H80 AromaticContact CD1-CD2 3.82Å; W13-H80 AromaticContact CD1-CG 3.97Å; W13-H80 AromaticContact CD2-CD2 3.46Å; W13-H80 VanDerWaalsContact CD2-CD2 3.46Å; W13-H80 AromaticContact CE2-CD2 3.53Å; W13-H80 AromaticContact CE3-CD2 3.95Å; W13-H80 HydrophobicContact CG-CB 3.81Å; W13-H80 AromaticContact CG-CD2 3.65Å; W13-H80 AromaticContact NE1-CD2 3.73Å
14I90.9Very high87.9Confident2 Ų253.7 Ų53.71%0.0134%0.342CS..EExtended strand (participates in β ladder)trans-108.4112.1171.3-50.9-60.2000107.7F9 D30 I31 P33 A59 C76 A77F9-I14 HydrophobicContact CD2-CD1 4.13Å; F9-I14 HydrophobicContact CD2-CG1 4.46Å; F9-I14 HydrophobicContact CE2-CD1 3.82Å; F9-I14 HydrophobicContact CE2-CG1 3.77Å; F9-I14 HydrophobicContact CZ-CG1 4.41Å; I14-D30 CarbonylContact O-C 3.5Å; I14-D30 WeakPolarHBondContact O-CA 3.5Å; I14-D30 WeakPolarHBondContact O-CB 2.91Å; I14-I31 HydrophobicContact CB-CG2 4.11Å; I14-I31 PolarHBondContact N-O 3.19Å; I14-I31 PolarHBondContact O-N 2.64Å; I14-P33 HydrophobicContact CG1-CG 3.87Å; I14-A59 HydrophobicContact CB-CB 4.17Å; I14-A59 HydrophobicContact CG1-CB 4.22Å; I14-A59 HydrophobicContact CG2-CB 3.77Å; I14-C76 HydrophobicContact CG2-CB 4.48Å; I14-A77 WeakPolarHBondContact CA-O 3.49Å
15T92Very high88.1Confident1 Ų158.6 Ų58.61%0.00637%0.367CS..EExtended strand (participates in β ladder)trans-97.1139.4-178.4-73.20000110.9V17 D30 C76 A77 G79 F87T15-V17 HydrophobicContact CG2-CG1 3.96Å; T15-D30 WeakPolarHBondContact OG1-CB 3.5Å; T15-C76 CarbonylContact O-C 3.55Å; T15-C76 VanDerWaalsContact O-CA 3.25Å; T15-C76 WeakPolarHBondContact O-CA 3.41Å; T15-A77 PolarHBondContact N-O 3.42Å; T15-A77 PolarHBondContact O-N 3.23Å; T15-G79 PolarHBondContact OG1-O 2.93Å; T15-F87 HydrophobicContact CG2-CE1 3.78Å; T15-F87 HydrophobicContact CG2-CZ 4.39Å
16W93.6Very high88.6Confident13 Ų1356.1 Ų56.15%0.04935%0.346CS..EExtended strand (participates in β ladder)trans-111134.1172.8-65.389.3000110.8C2 I28 G29 L50 A59 M61 Y75 C76C2-W16 HydrophobicContact CB-CH2 3.6Å; C2-W16 HydrophobicContact CB-CZ2 3.76Å; C2-W16 HydrophobicContact CB-CZ3 4.5Å; W16-I28 HydrophobicContact CB-CB 4.18Å; W16-I28 WeakPolarHBondContact O-CB 3.45Å; W16-I28 PolarHBondContact O-N 2.85Å; W16-G29 PolarHBondContact N-O 3.01Å; W16-L50 HydrophobicContact CG-CD2 4.15Å; W16-A59 HydrophobicContact CZ2-CB 4.32Å; W16-M61 HydrophobicContact CB-SD 3.82Å; W16-M61 HydrophobicContact CD2-CB 3.74Å; W16-M61 HydrophobicContact CD2-CE 4.19Å; W16-M61 HydrophobicContact CD2-CG 4.48Å; W16-M61 HydrophobicContact CD2-SD 3.98Å; W16-M61 HydrophobicContact CE3-CB 4.01Å; W16-M61 HydrophobicContact CE3-CE 3.65Å; W16-M61 HydrophobicContact CE3-SD 4.06Å; W16-M61 HydrophobicContact CG-CB 4.25Å; W16-M61 HydrophobicContact CG-SD 3.89Å; W16-M61 HydrophobicContact CH2-CB 4.19Å; W16-M61 HydrophobicContact CZ2-CB 3.95Å; W16-M61 HydrophobicContact CZ3-CB 4.22Å; W16-M61 HydrophobicContact CZ3-CE 4.2Å; W16-Y75 WeakPolarHBondContact CA-O 3.29Å; W16-C76 HydrophobicContact CD2-CB 4.13Å; W16-C76 HydrophobicContact CE3-CB 3.87Å; W16-C76 HydrophobicContact CH2-CB 3.94Å; W16-C76 HydrophobicContact CZ2-CB 4.18Å; W16-C76 HydrophobicContact CZ3-CB 3.78Å
17V93.1Very high89.4Confident15 Ų1553.8 Ų53.89%0.09131%0.309CS..EExtended strand (participates in β ladder)trans-135.1153176.1-56.20000110.1T15 L25 E26 Y75T15-V17 HydrophobicContact CG2-CG1 3.96Å; V17-L25 HydrophobicContact CG2-CD2 4.12Å; V17-E26 CarbonylContact C-O 3.53Å; V17-E26 VanDerWaalsContact CA-O 3.27Å; V17-E26 WeakPolarHBondContact CA-O 3.45Å; V17-Y75 HydrophobicContact CG2-CD2 4.17Å; V17-Y75 HydrophobicContact CG2-CG 4.41Å; V17-Y75 PolarHBondContact N-O 2.74Å; V17-Y75 PolarHBondContact O-N 2.95Å
18K93Very high90.4Very high3 Ų351.5 Ų51.51%0.01330%0.3CS..EExtended strand (participates in β ladder)trans-116.3153.7167.371.7176.3-155.1-171.70111.6R20 E26 I28 F44 D70 A72 V73 Y74K18-R20 VanDerWaalsContact NZ-NH2 3.13Å; K18-E26 VanDerWaalsContact CE-OE1 3.27Å; K18-E26 WeakPolarHBondContact CE-OE1 3.25Å; K18-E26 HydrophobicContact CG-CB 3.89Å; K18-E26 PolarHBondContact N-O 3Å; K18-E26 PolarHBondContact O-N 2.79Å; K18-I28 HydrophobicContact CB-CD1 4.08Å; K18-I28 HydrophobicContact CG-CD1 4.47Å; K18-F44 HydrophobicContact CD-CE1 3.68Å; K18-F44 HydrophobicContact CD-CZ 3.66Å; K18-F44 VanDerWaalsContact CE-CZ 3.5Å; K18-F44 HydrophobicContact CG-CZ 4.2Å; K18-D70 IonicContact NZ-OD1 3.38Å; K18-A72 HydrophobicContact CB-CB 4.05Å; K18-A72 HydrophobicContact CD-CB 4.32Å; K18-V73 CarbonylContact C-O 3.51Å; K18-V73 WeakPolarHBondContact CA-O 3.38Å; K18-Y74 HydrophobicContact CB-CD1 3.82Å; K18-Y74 HydrophobicContact CB-CE1 3.75Å; K18-Y74 HydrophobicContact CB-CG 4.35Å; K18-Y74 HydrophobicContact CD-CE1 4.23Å
19Q92.8Very high91Very high71 Ų7147.4 Ų47.433%0.33228%0.275SS..EExtended strand (participates in β ladder)trans-132.6120.9174.6-164.5-179.524.300109.8L25 A72 V73 Y75Q19-L25 HydrophobicContact CB-CD2 3.85Å; Q19-L25 HydrophobicContact CG-CD2 4.05Å; Q19-A72 WeakPolarHBondContact O-CB 3.41Å; Q19-V73 PolarHBondContact N-O 2.87Å; Q19-V73 PolarHBondContact O-N 3.21Å; Q19-Y75 HydrophobicContact CB-CE2 3.73Å; Q19-Y75 PolarHBondContact OE1-OH 3.02Å
20R93.6Very high91.4Very high57 Ų5747.2 Ų47.222%0.21527%0.274CS..  trans-87151.4168.6-61.1-165.6-172.9109.2-9.2110.2K18 G22 Q23 E26 E69 A72K18-R20 VanDerWaalsContact NZ-NH2 3.13Å; R20-G22 PolarHBondContact O-N 2.8Å; R20-Q23 HydrophobicContact CB-CB 4.03Å; R20-Q23 HydrophobicContact CB-CG 4.03Å; R20-Q23 PolarHBondContact O-N 3.11Å; R20-E26 IonicContact CZ-OE1 2.69Å; R20-E26 IonicContact NH1-OE1 3.85Å; R20-E26 PolarHBondContact NH1-OE1 2.93Å; R20-E69 PolarHBondContact NE-O 3Å; R20-E69 PolarHBondContact NH2-O 2.91Å; R20-A72 HydrophobicContact CG-CB 4.17Å
21P88.9Confident91.7Very high122 Ų12244.7 Ų44.779%0.79226%0.259SS*.THydrogen-bonded Turntrans-52.5125.3172.7-25.534.6000111.2Q23P21-Q23 VanDerWaalsContact C-N 3.26Å; P21-Q23 PolarHBondContact O-N 2.85Å
22G89.9Confident91.9Very high93 Ų9345.1 Ų45.196%0.95925%0.252SS*.THydrogen-bonded Turntrans74.26.1-179.100000115.8R20R20-G22 PolarHBondContact O-N 2.8Å
23Q90.4Very high92.3Very high93 Ų9340.2 Ų40.244%0.43523%0.234SC..SBendtrans-114.5159.9175.7-59.4-172.4-6.600111.7R20 P21R20-Q23 HydrophobicContact CB-CB 4.03Å; R20-Q23 HydrophobicContact CB-CG 4.03Å; R20-Q23 PolarHBondContact O-N 3.11Å; P21-Q23 VanDerWaalsContact C-N 3.26Å; P21-Q23 PolarHBondContact O-N 2.85Å
24G88.1Confident92.4Very high55 Ų5539.7 Ų39.757%0.56725%0.246SC*.  trans-68.7174.6172.300000113
25L89.9Confident92.6Very high110 Ų11043.1 Ų43.158%0.57627%0.27SS*.EExtended strand (participates in β ladder)trans-69129.3172.3-63.7175.7000110.1V17 Q19 Y75V17-L25 HydrophobicContact CG2-CD2 4.12Å; Q19-L25 HydrophobicContact CB-CD2 3.85Å; Q19-L25 HydrophobicContact CG-CD2 4.05Å; L25-Y75 HydrophobicContact CD2-CD2 4.47Å; L25-Y75 HydrophobicContact CD2-CE2 4.47Å
26E92.4Very high92.7Very high35 Ų3545 Ų4516%0.16429%0.289CS..EExtended strand (participates in β ladder)trans-105.5119.4171.4-67.3-171.4-10900109.3V17 K18 R20V17-E26 CarbonylContact C-O 3.53Å; V17-E26 VanDerWaalsContact CA-O 3.27Å; V17-E26 WeakPolarHBondContact CA-O 3.45Å; K18-E26 VanDerWaalsContact CE-OE1 3.27Å; K18-E26 WeakPolarHBondContact CE-OE1 3.25Å; K18-E26 HydrophobicContact CG-CB 3.89Å; K18-E26 PolarHBondContact N-O 3Å; K18-E26 PolarHBondContact O-N 2.79Å; R20-E26 IonicContact CZ-OE1 2.69Å; R20-E26 IonicContact NH1-OE1 3.85Å; R20-E26 PolarHBondContact NH1-OE1 2.93Å
27W92.9Very high92.7Very high39 Ų3947.2 Ų47.215%0.14831%0.307CS..EExtended strand (participates in β ladder)trans-71.2131.5175.8-179.876000111.5G29 D30 N39 Y40 N41 Y81W27-G29 PolarHBondContact NE1-O 2.96Å; W27-D30 HydrophobicContact CZ2-CB 4.46Å; W27-N39 HydrophobicContact CH2-CB 3.95Å; W27-N39 HydrophobicContact CZ2-CB 4.19Å; W27-Y40 VanDerWaalsContact CZ3-C 3.45Å; W27-N41 HydrophobicContact CE3-CB 3.62Å; W27-N41 HydrophobicContact CZ3-CB 3.77Å; W27-N41 VanDerWaalsContact O-CB 3.25Å; W27-N41 WeakPolarHBondContact O-CB 3.47Å; W27-N41 PolarHBondContact O-ND2 3.49Å; W27-Y81 HydrophobicContact CB-CD2 3.96Å; W27-Y81 HydrophobicContact CB-CE2 3.81Å; W27-Y81 AromaticContact CD1-CD2 3.61Å; W27-Y81 HydrophobicContact CD2-CD2 4.02Å; W27-Y81 HydrophobicContact CD2-CE2 4.47Å; W27-Y81 HydrophobicContact CD2-CG 4.15Å; W27-Y81 AromaticContact CG-CD2 3.59Å; W27-Y81 HydrophobicContact CG-CD2 3.59Å; W27-Y81 AromaticContact CG-CE2 3.94Å; W27-Y81 HydrophobicContact CG-CE2 3.94Å; W27-Y81 HydrophobicContact CG-CG 4.19Å
28I95.3Very high92.8Very high0 Ų049.1 Ų49.10%032%0.319CS..EExtended strand (participates in β ladder)trans-97.5-48-179.6-66.7169.8000110.5W16 K18 N41 F44 A48 M61 Y74W16-I28 HydrophobicContact CB-CB 4.18Å; W16-I28 WeakPolarHBondContact O-CB 3.45Å; W16-I28 PolarHBondContact O-N 2.85Å; K18-I28 HydrophobicContact CB-CD1 4.08Å; K18-I28 HydrophobicContact CG-CD1 4.47Å; I28-N41 WeakPolarHBondContact O-CB 3.05Å; I28-N41 PolarHBondContact O-N 2.69Å; I28-F44 HydrophobicContact CB-CD2 4.39Å; I28-F44 HydrophobicContact CB-CG 4.29Å; I28-F44 HydrophobicContact CG1-CD1 4.08Å; I28-F44 HydrophobicContact CG1-CD2 4.16Å; I28-F44 HydrophobicContact CG1-CE1 4.16Å; I28-F44 HydrophobicContact CG1-CE2 4.21Å; I28-F44 HydrophobicContact CG1-CG 4.08Å; I28-F44 HydrophobicContact CG1-CZ 4.21Å; I28-F44 HydrophobicContact CG2-CB 3.83Å; I28-F44 HydrophobicContact CG2-CD1 4.41Å; I28-F44 HydrophobicContact CG2-CG 4.03Å; I28-A48 HydrophobicContact CG2-CB 3.84Å; I28-M61 HydrophobicContact CD1-CE 4.06Å; I28-M61 HydrophobicContact CD1-SD 3.83Å; I28-M61 HydrophobicContact CG2-SD 3.89Å; I28-Y74 HydrophobicContact CD1-CD1 3.63Å; I28-Y74 HydrophobicContact CD1-CE1 3.68Å
29G94.9Very high92.9Very high0 Ų052.1 Ų52.10%034%0.335CS..EExtended strand (participates in β ladder)trans167.9172.6-171.500000111.4W16 W27 N39W16-G29 PolarHBondContact N-O 3.01Å; W27-G29 PolarHBondContact NE1-O 2.96Å; G29-N39 CarbonylContact C-O 3.44Å; G29-N39 WeakPolarHBondContact CA-O 3.04Å
30D94.1Very high93.1Very high1 Ų151.2 Ų51.21%0.00533%0.329CS..EExtended strand (participates in β ladder)trans-141.4159.2173.258.235.9000111.9W13 I14 T15 W27 T38 N39 H80W13-D30 HydrophobicContact CE3-CB 3.99Å; W13-D30 WeakPolarHBondContact CZ3-OD1 3.25Å; I14-D30 CarbonylContact O-C 3.5Å; I14-D30 WeakPolarHBondContact O-CA 3.5Å; I14-D30 WeakPolarHBondContact O-CB 2.91Å; T15-D30 WeakPolarHBondContact OG1-CB 3.5Å; W27-D30 HydrophobicContact CZ2-CB 4.46Å; D30-T38 VanDerWaalsContact O-CA 3.28Å; D30-T38 WeakPolarHBondContact O-CA 3.28Å; D30-N39 PolarHBondContact N-O 2.92Å; D30-N39 PolarHBondContact O-N 2.86Å; D30-N39 VanDerWaalsContact OD1-CB 3.28Å; D30-N39 WeakPolarHBondContact OD1-CB 3.16Å; D30-N39 PolarHBondContact OD1-ND2 3.02Å; D30-H80 IonicContact OD2-CD2 3Å; D30-H80 PolarHBondContact OD2-CD2 2.8Å; D30-H80 IonicContact OD2-NE2 3.67Å
31I94.8Very high93.1Very high4 Ų450.5 Ų50.52%0.02133%0.329CS..EExtended strand (participates in β ladder)trans-134.2133.8177.8-175.2158.6000109.9W13 I14 P33 S37 T38 L50 V52W13-I31 VanDerWaalsContact CE3-C 3.41Å; I14-I31 HydrophobicContact CB-CG2 4.11Å; I14-I31 PolarHBondContact N-O 3.19Å; I14-I31 PolarHBondContact O-N 2.64Å; I31-P33 WeakPolarHBondContact O-CD 3.4Å; I31-S37 CarbonylContact C-O 3.57Å; I31-S37 WeakPolarHBondContact CA-O 3.41Å; I31-T38 HydrophobicContact CB-CG2 3.94Å; I31-T38 HydrophobicContact CD1-CG2 3.62Å; I31-T38 HydrophobicContact CG1-CG2 3.72Å; I31-L50 HydrophobicContact CB-CB 4.17Å; I31-L50 HydrophobicContact CB-CD1 4.45Å; I31-L50 HydrophobicContact CD1-CB 4.23Å; I31-L50 HydrophobicContact CG2-CB 4.43Å; I31-V52 HydrophobicContact CD1-CB 4.43Å; I31-V52 HydrophobicContact CD1-CG1 3.73Å; I31-V52 HydrophobicContact CD1-CG2 4.16Å; I31-V52 HydrophobicContact CG1-CG1 3.87Å; I31-V52 HydrophobicContact CG2-CG1 3.82Å
32Y94.1Very high93.3Very high67 Ų6751 Ų5126%0.26332%0.321SS..EExtended strand (participates in β ladder)trans-95.1108.1173-171.1-110.6000109.7T10 W13 G34 S35 G36 S37T10-Y32 PolarHBondContact O-OH 3.28Å; W13-Y32 AromaticContact CD1-CD2 3.72Å; W13-Y32 AromaticContact CD2-CD2 4Å; W13-Y32 HydrophobicContact CD2-CD2 4Å; W13-Y32 HydrophobicContact CD2-CG 4.28Å; W13-Y32 AromaticContact CE2-CD2 3.85Å; W13-Y32 VanDerWaalsContact CE3-N 3.3Å; W13-Y32 AromaticContact CG-CD2 3.95Å; W13-Y32 HydrophobicContact CG-CD2 3.95Å; W13-Y32 HydrophobicContact CZ2-CG 4.27Å; W13-Y32 AromaticContact NE1-CD2 3.66Å; Y32-G34 PolarHBondContact O-N 3.13Å; Y32-G34 VanDerWaalsContact O-N 3.17Å; Y32-S35 WeakPolarHBondContact CD1-OG 3.2Å; Y32-S35 PolarHBondContact O-N 3.37Å; Y32-G36 WeakPolarHBondContact O-CA 3.46Å; Y32-G36 PolarHBondContact O-N 3.16Å; Y32-S37 PolarHBondContact N-O 3Å
33P93.6Very high93.4Very high7 Ų753.5 Ų53.55%0.04531%0.305CS..THydrogen-bonded Turntrans-66.9-22.6-171.8-1932.5000113.7F9 Y12 I14 I31 V52 T54F9-P33 HydrophobicContact CD1-CB 3.84Å; F9-P33 HydrophobicContact CD1-CG 4.17Å; F9-P33 HydrophobicContact CD2-CG 4.31Å; F9-P33 HydrophobicContact CE1-CB 3.55Å; F9-P33 HydrophobicContact CE1-CG 3.81Å; F9-P33 HydrophobicContact CE2-CG 3.98Å; F9-P33 HydrophobicContact CG-CG 4.43Å; F9-P33 HydrophobicContact CZ-CB 3.97Å; F9-P33 HydrophobicContact CZ-CG 3.7Å; F9-P33 WeakPolarHBondContact O-CG 3.48Å; Y12-P33 WeakPolarHBondContact O-CD 3.46Å; I14-P33 HydrophobicContact CG1-CG 3.87Å; I31-P33 WeakPolarHBondContact O-CD 3.4Å; P33-V52 HydrophobicContact CB-CB 4.22Å; P33-V52 HydrophobicContact CB-CG1 3.89Å; P33-V52 HydrophobicContact CB-CG2 4.33Å; P33-V52 HydrophobicContact CG-CG1 3.91Å; P33-T54 HydrophobicContact CB-CG2 4.4Å
34G93.2Very high93.6Very high46 Ų4649.4 Ų49.447%0.47429%0.286SS..THydrogen-bonded Turntrans-69.9-27178.600000114.8T10 Y32T10-G34 VanDerWaalsContact O-CA 3.25Å; T10-G34 WeakPolarHBondContact O-CA 3.42Å; T10-G34 PolarHBondContact O-N 2.9Å; Y32-G34 PolarHBondContact O-N 3.13Å; Y32-G34 VanDerWaalsContact O-N 3.17Å
35S94.1Very high93.8Very high74 Ų7452.2 Ų52.252%0.51728%0.283SS..THydrogen-bonded Turntrans-123.3-13.6179.2670000113.9Y32 S37Y32-S35 WeakPolarHBondContact CD1-OG 3.2Å; Y32-S35 PolarHBondContact O-N 3.37Å; S35-S37 PolarHBondContact O-N 3.48Å; S35-S37 VanDerWaalsContact OG-CB 3.28Å; S35-S37 WeakPolarHBondContact OG-CB 3.42Å; S35-S37 PolarHBondContact OG-N 3.02Å; S35-S37 VanDerWaalsContact OG-N 3.17Å; S35-S37 PolarHBondContact OG-OG 3.01Å
36G93.1Very high94Very high40 Ų4051.6 Ų51.641%0.41229%0.288SS..THydrogen-bonded Turntrans72.98.3-169.600000113.9Y32Y32-G36 WeakPolarHBondContact O-CA 3.46Å; Y32-G36 PolarHBondContact O-N 3.16Å
37S94.9Very high94.1Very high59 Ų5952 Ų5241%0.41329%0.289SS..EExtended strand (participates in β ladder)trans-62137.6176.4-630000110.4W13 I31 Y32 S35W13-S37 WeakPolarHBondContact CZ3-O 3.44Å; I31-S37 CarbonylContact C-O 3.57Å; I31-S37 WeakPolarHBondContact CA-O 3.41Å; Y32-S37 PolarHBondContact N-O 3Å; S35-S37 PolarHBondContact O-N 3.48Å; S35-S37 VanDerWaalsContact OG-CB 3.28Å; S35-S37 WeakPolarHBondContact OG-CB 3.42Å; S35-S37 PolarHBondContact OG-N 3.02Å; S35-S37 VanDerWaalsContact OG-N 3.17Å; S35-S37 PolarHBondContact OG-OG 3.01Å
38T95.6Very high94.3Very high56 Ų5650.2 Ų50.234%0.34428%0.283SS..EExtended strand (participates in β ladder)trans-128.1141.8-178.848.80000111.1D30 I31 Y40 L50D30-T38 VanDerWaalsContact O-CA 3.28Å; D30-T38 WeakPolarHBondContact O-CA 3.28Å; I31-T38 HydrophobicContact CB-CG2 3.94Å; I31-T38 HydrophobicContact CD1-CG2 3.62Å; I31-T38 HydrophobicContact CG1-CG2 3.72Å; T38-Y40 HydrophobicContact CG2-CE2 4.49Å; T38-L50 HydrophobicContact CG2-CB 4.11Å
39N95.1Very high94.4Very high65 Ų6553.4 Ų53.435%0.34830%0.302SS..EExtended strand (participates in β ladder)trans-119.6149.5165.6-54.1-64.4000109.5W13 W27 G29 D30W13-N39 WeakPolarHBondContact CH2-ND2 3.38Å; W13-N39 WeakPolarHBondContact CZ3-ND2 3.43Å; W27-N39 HydrophobicContact CH2-CB 3.95Å; W27-N39 HydrophobicContact CZ2-CB 4.19Å; G29-N39 CarbonylContact C-O 3.44Å; G29-N39 WeakPolarHBondContact CA-O 3.04Å; D30-N39 PolarHBondContact N-O 2.92Å; D30-N39 PolarHBondContact O-N 2.86Å; D30-N39 VanDerWaalsContact OD1-CB 3.28Å; D30-N39 WeakPolarHBondContact OD1-CB 3.16Å; D30-N39 PolarHBondContact OD1-ND2 3.02Å
40Y95.5Very high94.5Very high52 Ų5253.8 Ų53.820%0.20430%0.304CS..EExtended strand (participates in β ladder)trans-132.6146.7-179.4-68.2-87.2000110.8W27 T38 K45 A48 L50W27-Y40 VanDerWaalsContact CZ3-C 3.45Å; T38-Y40 HydrophobicContact CG2-CE2 4.49Å; Y40-K45 HydrophobicContact CG-CG 4.28Å; Y40-A48 HydrophobicContact CE1-CB 4.45Å; Y40-A48 WeakPolarHBondContact CE1-O 2.99Å; Y40-L50 HydrophobicContact CE1-CD1 4.12Å; Y40-L50 HydrophobicContact CE1-CG 3.75Å; Y40-L50 PolarHBondContact OH-N 3.4Å
41N94.4Very high94.7Very high42 Ų4257 Ų5723%0.22532%0.324CS..  trans-74.1130.9157.1-178.1-25.2000108.3W27 I28 K43 F44 K45W27-N41 HydrophobicContact CE3-CB 3.62Å; W27-N41 HydrophobicContact CZ3-CB 3.77Å; W27-N41 VanDerWaalsContact O-CB 3.25Å; W27-N41 WeakPolarHBondContact O-CB 3.47Å; W27-N41 PolarHBondContact O-ND2 3.49Å; I28-N41 WeakPolarHBondContact O-CB 3.05Å; I28-N41 PolarHBondContact O-N 2.69Å; N41-K43 PolarHBondContact O-N 2.92Å; N41-K43 PolarHBondContact OD1-N 3.5Å; N41-F44 HydrophobicContact CB-CD2 3.92Å; N41-F44 PolarHBondContact O-N 2.85Å; N41-K45 PolarHBondContact O-N 2.86Å; N41-K45 VanDerWaalsContact O-N 3.1Å
42E93.8Very high94.7Very high134 Ų13458.8 Ų58.863%0.62634%0.335SS*.THydrogen-bonded Turntrans-54.8-28.9-178.3-69.5-60.814600112.9F44 K45E42-F44 PolarHBondContact O-N 3.41Å; E42-K45 IonicContact OE1-NZ 3.02Å; E42-K45 PolarHBondContact OE1-NZ 3.29Å; E42-K45 WeakPolarHBondContact OE2-CD 2.89Å; E42-K45 IonicContact OE2-NZ 3.77Å
43K92Very high94.8Very high144 Ų14458.2 Ų58.263%0.62634%0.336SS*.THydrogen-bonded Turntrans-63-27.4174.5-67.5-175.6-1791800114.2N41N41-K43 PolarHBondContact O-N 2.92Å; N41-K43 PolarHBondContact OD1-N 3.5Å
44F93.6Very high94.7Very high7 Ų761.4 Ų61.43%0.03136%0.356CS..THydrogen-bonded Turntrans-113.4-10-172.3-63-82.1000113.4K18 I28 N41 E42 S46 K47 A48K18-F44 HydrophobicContact CD-CE1 3.68Å; K18-F44 HydrophobicContact CD-CZ 3.66Å; K18-F44 VanDerWaalsContact CE-CZ 3.5Å; K18-F44 HydrophobicContact CG-CZ 4.2Å; I28-F44 HydrophobicContact CB-CD2 4.39Å; I28-F44 HydrophobicContact CB-CG 4.29Å; I28-F44 HydrophobicContact CG1-CD1 4.08Å; I28-F44 HydrophobicContact CG1-CD2 4.16Å; I28-F44 HydrophobicContact CG1-CE1 4.16Å; I28-F44 HydrophobicContact CG1-CE2 4.21Å; I28-F44 HydrophobicContact CG1-CG 4.08Å; I28-F44 HydrophobicContact CG1-CZ 4.21Å; I28-F44 HydrophobicContact CG2-CB 3.83Å; I28-F44 HydrophobicContact CG2-CD1 4.41Å; I28-F44 HydrophobicContact CG2-CG 4.03Å; N41-F44 HydrophobicContact CB-CD2 3.92Å; N41-F44 PolarHBondContact O-N 2.85Å; E42-F44 PolarHBondContact O-N 3.41Å; F44-S46 PolarHBondContact O-N 3.06Å; F44-S46 VanDerWaalsContact O-N 3.1Å; F44-K47 CarbonylContact O-C 3.58Å; F44-K47 PolarHBondContact O-N 2.92Å; F44-A48 HydrophobicContact CB-CB 4.39Å; F44-A48 PolarHBondContact O-N 2.83Å
45K93Very high94.7Very high114 Ų11464.3 Ų64.350%0.49637%0.369SS..THydrogen-bonded Turntrans-56.1-29.4-176.6-165.5177-169.1172.80114.3Y40 N41 E42Y40-K45 HydrophobicContact CG-CG 4.28Å; N41-K45 PolarHBondContact O-N 2.86Å; N41-K45 VanDerWaalsContact O-N 3.1Å; E42-K45 IonicContact OE1-NZ 3.02Å; E42-K45 PolarHBondContact OE1-NZ 3.29Å; E42-K45 WeakPolarHBondContact OE2-CD 2.89Å; E42-K45 IonicContact OE2-NZ 3.77Å
46S93.9Very high94.6Very high97 Ų9762.6 Ų62.668%0.67836%0.357SS*.THydrogen-bonded Turntrans-89-12.6175.959.30000114.4F44F44-S46 PolarHBondContact O-N 3.06Å; F44-S46 VanDerWaalsContact O-N 3.1Å
47K94.9Very high94.6Very high43 Ų4362.6 Ų62.619%0.18735%0.351CS..THydrogen-bonded Turntrans-110.5-25.4-174.7-63.2-172.6178.7-170.80113.4F44 L63 S64 D70F44-K47 CarbonylContact O-C 3.58Å; F44-K47 PolarHBondContact O-N 2.92Å; K47-L63 CarbonylContact O-C 3.59Å; K47-L63 VanDerWaalsContact O-CA 3.28Å; K47-L63 WeakPolarHBondContact O-CA 3.37Å; K47-S64 PolarHBondContact O-N 3.1Å; K47-S64 PolarHBondContact O-OG 3.37Å; K47-D70 IonicContact NZ-OD1 3.52Å; K47-D70 PolarHBondContact NZ-OD1 2.75Å; K47-D70 IonicContact NZ-OD2 2.85Å; K47-D70 PolarHBondContact NZ-OD2 2.86Å
48A96.7Very high94.5Very high3 Ų360.3 Ų60.33%0.02533%0.334CS..EExtended strand (participates in β ladder)trans-117133.4-172.800000111.1I28 Y40 F44 M61 Q62 L63I28-A48 HydrophobicContact CG2-CB 3.84Å; Y40-A48 HydrophobicContact CE1-CB 4.45Å; Y40-A48 WeakPolarHBondContact CE1-O 2.99Å; F44-A48 HydrophobicContact CB-CB 4.39Å; F44-A48 PolarHBondContact O-N 2.83Å; A48-M61 HydrophobicContact CB-CG 4.45Å; A48-Q62 CarbonylContact C-O 3.52Å; A48-Q62 WeakPolarHBondContact CA-O 3.19Å; A48-L63 HydrophobicContact CB-CD2 4.08Å
49T97.6Very high94.5Very high66 Ų6657.6 Ų57.641%0.40532%0.318SS..EExtended strand (participates in β ladder)trans-119.4122.2168.8-57.70000108.6T51 M61 Q62T49-T51 HydrophobicContact CG2-CG2 4.26Å; T49-M61 WeakPolarHBondContact O-CA 3.41Å; T49-Q62 PolarHBondContact N-O 3.17Å; T49-Q62 PolarHBondContact O-N 2.87Å
50L97.3Very high94.5Very high9 Ų958.8 Ų58.85%0.04732%0.318CS..EExtended strand (participates in β ladder)trans-98.9131.6178.4-53.4-175.6000110.7W16 I31 T38 Y40 Y60 M61W16-L50 HydrophobicContact CG-CD2 4.15Å; I31-L50 HydrophobicContact CB-CB 4.17Å; I31-L50 HydrophobicContact CB-CD1 4.45Å; I31-L50 HydrophobicContact CD1-CB 4.23Å; I31-L50 HydrophobicContact CG2-CB 4.43Å; T38-L50 HydrophobicContact CG2-CB 4.11Å; Y40-L50 HydrophobicContact CE1-CD1 4.12Å; Y40-L50 HydrophobicContact CE1-CG 3.75Å; Y40-L50 PolarHBondContact OH-N 3.4Å; L50-Y60 WeakPolarHBondContact CA-O 3.34Å; L50-M61 HydrophobicContact CD2-CB 3.72Å; L50-M61 HydrophobicContact CD2-CG 3.68Å; L50-M61 HydrophobicContact CD2-SD 4.19Å
51T97.3Very high94.6Very high68 Ų6857.7 Ų57.742%0.41732%0.315SS..EExtended strand (participates in β ladder)trans-139.2164.8176.264.70000111.3T49 Y60T49-T51 HydrophobicContact CG2-CG2 4.26Å; T51-Y60 PolarHBondContact N-O 3.04Å; T51-Y60 PolarHBondContact O-N 3.1Å; T51-Y60 WeakPolarHBondContact OG1-CB 3.4Å
52V95.9Very high94.7Very high41 Ų4162 Ų6225%0.24833%0.334CS..EExtended strand (participates in β ladder)trans-135.8145178.9-71.50000110.7F9 I31 P33 A59F9-V52 HydrophobicContact CE1-CB 4.37Å; F9-V52 HydrophobicContact CE1-CG1 4.42Å; F9-V52 HydrophobicContact CZ-CB 4.48Å; F9-V52 HydrophobicContact CZ-CG1 4.13Å; I31-V52 HydrophobicContact CD1-CB 4.43Å; I31-V52 HydrophobicContact CD1-CG1 3.73Å; I31-V52 HydrophobicContact CD1-CG2 4.16Å; I31-V52 HydrophobicContact CG1-CG1 3.87Å; I31-V52 HydrophobicContact CG2-CG1 3.82Å; P33-V52 HydrophobicContact CB-CB 4.22Å; P33-V52 HydrophobicContact CB-CG1 3.89Å; P33-V52 HydrophobicContact CB-CG2 4.33Å; P33-V52 HydrophobicContact CG-CG1 3.91Å; V52-A59 HydrophobicContact CG1-CB 4.17Å
53D95Very high94.8Very high55 Ų5557.6 Ų57.629%0.29431%0.314SS..EExtended strand (participates in β ladder)trans-116.6104.1163.1174.29.9000107.9S55 S56 S57 T58 Y60D53-S55 VanDerWaalsContact C-N 3.28Å; D53-S55 PolarHBondContact O-N 2.02Å; D53-S55 WeakPolarHBondContact OD1-CB 3.38Å; D53-S55 PolarHBondContact OD1-N 2.85Å; D53-S55 PolarHBondContact OD1-OG 2.87Å; D53-S55 PolarHBondContact OD2-OG 3.36Å; D53-S56 PolarHBondContact OD1-N 2.83Å; D53-S56 VanDerWaalsContact OD2-CB 3.24Å; D53-S56 WeakPolarHBondContact OD2-CB 3.5Å; D53-S56 PolarHBondContact OD2-OG 2.89Å; D53-S57 WeakPolarHBondContact O-CA 3.28Å; D53-S57 PolarHBondContact O-N 2.65Å; D53-T58 PolarHBondContact N-O 2.81Å; D53-T58 PolarHBondContact O-N 3.2Å; D53-Y60 HydrophobicContact CB-CE2 3.97Å
54T92.7Very high94.9Very high75 Ų7553.1 Ų53.146%0.4630%0.301SS..THydrogen-bonded Turntrans-71.5-24.9-178.854.30000112.3T10 P33 S57T10-T54 HydrophobicContact CG2-CG2 3.87Å; P33-T54 HydrophobicContact CB-CG2 4.4Å; T54-S57 PolarHBondContact O-N 2.84Å
55S92.1Very high94.8Very high107 Ų10757.7 Ų57.775%0.74833%0.334SS*.THydrogen-bonded Turntrans-69.1-35.8178.976.20000112D53D53-S55 VanDerWaalsContact C-N 3.28Å; D53-S55 PolarHBondContact O-N 2.02Å; D53-S55 WeakPolarHBondContact OD1-CB 3.38Å; D53-S55 PolarHBondContact OD1-N 2.85Å; D53-S55 PolarHBondContact OD1-OG 2.87Å; D53-S55 PolarHBondContact OD2-OG 3.36Å
56S93.1Very high94.8Very high37 Ų3754.8 Ų54.826%0.25932%0.323SS..THydrogen-bonded Turntrans-98.3-1.5176.669.40000114.1D53 T58D53-S56 PolarHBondContact OD1-N 2.83Å; D53-S56 VanDerWaalsContact OD2-CB 3.24Å; D53-S56 WeakPolarHBondContact OD2-CB 3.5Å; D53-S56 PolarHBondContact OD2-OG 2.89Å; S56-T58 VanDerWaalsContact C-N 3.27Å; S56-T58 PolarHBondContact O-N 3.38Å; S56-T58 PolarHBondContact O-OG1 2.88Å; S56-T58 WeakPolarHBondContact OG-CB 3.43Å; S56-T58 PolarHBondContact OG-OG1 2.94Å
57S91.8Very high94.7Very high41 Ų4153.1 Ų53.129%0.28731%0.309SS..THydrogen-bonded Turntrans53.543.1-172.7-60.30000112.8A4 D53 T54A4-S57 PolarHBondContact N-O 2.97Å; D53-S57 WeakPolarHBondContact O-CA 3.28Å; D53-S57 PolarHBondContact O-N 2.65Å; T54-S57 PolarHBondContact O-N 2.84Å
58T93.8Very high94.7Very high10 Ų1054.7 Ų54.76%0.06133%0.326CS..EExtended strand (participates in β ladder)trans-120.7128.1-175.5-50.10000111C2 K3 D53 S56 Y60C2-T58 CarbonylContact O-C 3.53Å; C2-T58 WeakPolarHBondContact O-CA 3.36Å; C2-T58 WeakPolarHBondContact O-CG2 3.27Å; K3-T58 HydrophobicContact CB-CG2 4.48Å; D53-T58 PolarHBondContact N-O 2.81Å; D53-T58 PolarHBondContact O-N 3.2Å; S56-T58 VanDerWaalsContact C-N 3.27Å; S56-T58 PolarHBondContact O-N 3.38Å; S56-T58 PolarHBondContact O-OG1 2.88Å; S56-T58 WeakPolarHBondContact OG-CB 3.43Å; S56-T58 PolarHBondContact OG-OG1 2.94Å; T58-Y60 HydrophobicContact CG2-CD2 4.28Å; T58-Y60 HydrophobicContact CG2-CE1 3.9Å; T58-Y60 HydrophobicContact CG2-CE2 3.61Å; T58-Y60 WeakPolarHBondContact CG2-OH 2.95Å; T58-Y60 WeakPolarHBondContact O-CE2 3.45Å
59A94.3Very high94.4Very high0 Ų060.9 Ų60.90%035%0.354CS..EExtended strand (participates in β ladder)trans-96149.9167.500000110.6S1 C2 F9 I14 W16 V52S1-A59 CarbonylContact C-O 3.57Å; S1-A59 VanDerWaalsContact CA-O 3.28Å; S1-A59 WeakPolarHBondContact CA-O 3.41Å; C2-A59 HydrophobicContact CB-CB 4.46Å; C2-A59 PolarHBondContact N-O 3.2Å; C2-A59 PolarHBondContact O-N 3.35Å; F9-A59 HydrophobicContact CE2-CB 4.38Å; F9-A59 HydrophobicContact CZ-CB 4.1Å; I14-A59 HydrophobicContact CB-CB 4.17Å; I14-A59 HydrophobicContact CG1-CB 4.22Å; I14-A59 HydrophobicContact CG2-CB 3.77Å; W16-A59 HydrophobicContact CZ2-CB 4.32Å; V52-A59 HydrophobicContact CG1-CB 4.17Å
60Y96.2Very high94.1Very high90 Ų9058 Ų5835%0.35334%0.336SS..EExtended strand (participates in β ladder)trans-130.3144.9179.8-57.3-96.9000109.9S1 L50 T51 D53 T58S1-Y60 VanDerWaalsContact CB-CD1 3.5Å; L50-Y60 WeakPolarHBondContact CA-O 3.34Å; T51-Y60 PolarHBondContact N-O 3.04Å; T51-Y60 PolarHBondContact O-N 3.1Å; T51-Y60 WeakPolarHBondContact OG1-CB 3.4Å; D53-Y60 HydrophobicContact CB-CE2 3.97Å; T58-Y60 HydrophobicContact CG2-CD2 4.28Å; T58-Y60 HydrophobicContact CG2-CE1 3.9Å; T58-Y60 HydrophobicContact CG2-CE2 3.61Å; T58-Y60 WeakPolarHBondContact CG2-OH 2.95Å; T58-Y60 WeakPolarHBondContact O-CE2 3.45Å
61M96.5Very high94.1Very high29 Ų2959.1 Ų59.114%0.14335%0.345CS..EExtended strand (participates in β ladder)trans-124117.3166.2175.7174.271.100106.3W16 I28 A48 T49 L50 L63 Y74W16-M61 HydrophobicContact CB-SD 3.82Å; W16-M61 HydrophobicContact CD2-CB 3.74Å; W16-M61 HydrophobicContact CD2-CE 4.19Å; W16-M61 HydrophobicContact CD2-CG 4.48Å; W16-M61 HydrophobicContact CD2-SD 3.98Å; W16-M61 HydrophobicContact CE3-CB 4.01Å; W16-M61 HydrophobicContact CE3-CE 3.65Å; W16-M61 HydrophobicContact CE3-SD 4.06Å; W16-M61 HydrophobicContact CG-CB 4.25Å; W16-M61 HydrophobicContact CG-SD 3.89Å; W16-M61 HydrophobicContact CH2-CB 4.19Å; W16-M61 HydrophobicContact CZ2-CB 3.95Å; W16-M61 HydrophobicContact CZ3-CB 4.22Å; W16-M61 HydrophobicContact CZ3-CE 4.2Å; I28-M61 HydrophobicContact CD1-CE 4.06Å; I28-M61 HydrophobicContact CD1-SD 3.83Å; I28-M61 HydrophobicContact CG2-SD 3.89Å; A48-M61 HydrophobicContact CB-CG 4.45Å; T49-M61 WeakPolarHBondContact O-CA 3.41Å; L50-M61 HydrophobicContact CD2-CB 3.72Å; L50-M61 HydrophobicContact CD2-CG 3.68Å; L50-M61 HydrophobicContact CD2-SD 4.19Å; M61-L63 HydrophobicContact CE-CD1 4.2Å; M61-L63 HydrophobicContact CE-CD2 4.36Å; M61-L63 HydrophobicContact CE-CG 4.3Å; M61-L63 HydrophobicContact CG-CD2 4.27Å; M61-L63 HydrophobicContact CG-CG 4.35Å; M61-L63 HydrophobicContact SD-CD2 4.22Å; M61-Y74 HydrophobicContact CE-CD1 3.49Å; M61-Y74 VanDerWaalsContact CE-CD1 3.49Å; M61-Y74 HydrophobicContact CE-CE1 4.18Å; M61-Y74 HydrophobicContact CE-CG 4.22Å
62Q96.9Very high94Very high132 Ų13256.1 Ų56.162%0.61733%0.327SS*.EExtended strand (participates in β ladder)trans-95.1126.4170.5-176.7176.67.700108A48 T49A48-Q62 CarbonylContact C-O 3.52Å; A48-Q62 WeakPolarHBondContact CA-O 3.19Å; T49-Q62 PolarHBondContact N-O 3.17Å; T49-Q62 PolarHBondContact O-N 2.87Å
63L95.4Very high93.9Very high42 Ų4255.8 Ų55.822%0.2233%0.325CS..EExtended strand (participates in β ladder)trans-103.8135.9175-68.6172.2000109.8K47 A48 M61 L66 Y74K47-L63 CarbonylContact O-C 3.59Å; K47-L63 VanDerWaalsContact O-CA 3.28Å; K47-L63 WeakPolarHBondContact O-CA 3.37Å; A48-L63 HydrophobicContact CB-CD2 4.08Å; M61-L63 HydrophobicContact CE-CD1 4.2Å; M61-L63 HydrophobicContact CE-CD2 4.36Å; M61-L63 HydrophobicContact CE-CG 4.3Å; M61-L63 HydrophobicContact CG-CD2 4.27Å; M61-L63 HydrophobicContact CG-CG 4.35Å; M61-L63 HydrophobicContact SD-CD2 4.22Å; L63-L66 HydrophobicContact CB-CD1 3.87Å; L63-L66 HydrophobicContact CB-CD2 3.9Å; L63-L66 HydrophobicContact CB-CG 4.05Å; L63-L66 HydrophobicContact CD1-CD1 4.16Å; L63-L66 HydrophobicContact CD1-CD2 4.31Å; L63-L66 HydrophobicContact CD2-CD2 4.38Å; L63-L66 HydrophobicContact CG-CD2 4.43Å; L63-Y74 HydrophobicContact CD1-CD1 4.23Å; L63-Y74 HydrophobicContact CD1-CE1 3.73Å; L63-Y74 HydrophobicContact CD1-CE2 4.44Å
64S94.6Very high93.9Very high50 Ų5053.7 Ų53.735%0.3531%0.313SS..  trans-133.3158.4177.363.30000110.7K47 L66K47-S64 PolarHBondContact O-N 3.1Å; K47-S64 PolarHBondContact O-OG 3.37Å; S64-L66 PolarHBondContact O-N 2.82Å
65S91.9Very high93.9Very high103 Ų10352.3 Ų52.372%0.7230%0.3SS*.SBendtrans53.640.3177.1-54.40000113.6
66L92Very high93.9Very high52 Ų5247.8 Ų47.827%0.27227%0.268SS..  trans-72.3143.1-178.7-65.4-177.2000111.8L63 S64 D70 V96 V98L63-L66 HydrophobicContact CB-CD1 3.87Å; L63-L66 HydrophobicContact CB-CD2 3.9Å; L63-L66 HydrophobicContact CB-CG 4.05Å; L63-L66 HydrophobicContact CD1-CD1 4.16Å; L63-L66 HydrophobicContact CD1-CD2 4.31Å; L63-L66 HydrophobicContact CD2-CD2 4.38Å; L63-L66 HydrophobicContact CG-CD2 4.43Å; S64-L66 PolarHBondContact O-N 2.82Å; L66-D70 WeakPolarHBondContact CA-OD2 3.42Å; L66-D70 HydrophobicContact CB-CB 4.4Å; L66-D70 HydrophobicContact CD2-CB 3.76Å; L66-V96 HydrophobicContact CD1-CG1 4.34Å; L66-V98 HydrophobicContact CB-CG1 4.32Å; L66-V98 HydrophobicContact CB-CG2 3.95Å; L66-V98 HydrophobicContact CD1-CG2 4Å
67T93.6Very high93.6Very high62 Ų6246.3 Ų46.338%0.3826%0.258SS..  trans-113.6171.6171.367.40000110.6E69 D70 V98T67-E69 PolarHBondContact O-N 2.85Å; T67-E69 VanDerWaalsContact O-N 3.13Å; T67-D70 PolarHBondContact N-OD2 2.86Å; T67-D70 WeakPolarHBondContact O-CB 3.28Å; T67-D70 PolarHBondContact O-N 2.93Å; T67-V98 WeakPolarHBondContact O-CB 3.28Å
68S93.1Very high93.2Very high76 Ų7645.8 Ų45.853%0.53125%0.251SS..G310 helixtrans-55.5-30.1176.154.30000113.1D70 S71 V98S68-D70 PolarHBondContact O-N 2.8Å; S68-S71 VanDerWaalsContact O-CB 3.31Å; S68-S71 WeakPolarHBondContact O-CB 3.21Å; S68-S71 PolarHBondContact O-N 2.97Å; S68-S71 VanDerWaalsContact O-N 3.16Å; S68-S71 PolarHBondContact O-OG 2.96Å; S68-V98 WeakPolarHBondContact CA-O 3.37Å
69E90.3Very high92.3Very high134 Ų13446.1 Ų46.163%0.62626%0.257SS*.G310 helixtrans-67.3-16.7175.4-60-176.2173.200113.9R20 T67 S71R20-E69 PolarHBondContact NE-O 3Å; R20-E69 PolarHBondContact NH2-O 2.91Å; T67-E69 PolarHBondContact O-N 2.85Å; T67-E69 VanDerWaalsContact O-N 3.13Å; E69-S71 VanDerWaalsContact C-N 3.28Å
70D93.1Very high91Very high5 Ų548.5 Ų48.53%0.02727%0.268CS..G310 helixtrans-86.5-1176.2-61-50.1000112.5K18 K47 L66 T67 S68 A72 Y74K18-D70 IonicContact NZ-OD1 3.38Å; K47-D70 IonicContact NZ-OD1 3.52Å; K47-D70 PolarHBondContact NZ-OD1 2.75Å; K47-D70 IonicContact NZ-OD2 2.85Å; K47-D70 PolarHBondContact NZ-OD2 2.86Å; L66-D70 WeakPolarHBondContact CA-OD2 3.42Å; L66-D70 HydrophobicContact CB-CB 4.4Å; L66-D70 HydrophobicContact CD2-CB 3.76Å; T67-D70 PolarHBondContact N-OD2 2.86Å; T67-D70 WeakPolarHBondContact O-CB 3.28Å; T67-D70 PolarHBondContact O-N 2.93Å; S68-D70 PolarHBondContact O-N 2.8Å; D70-A72 PolarHBondContact O-N 3Å; D70-Y74 WeakPolarHBondContact O-CE2 3.49Å; D70-Y74 PolarHBondContact O-OH 3.46Å
71S95.4Very high89.4Confident33 Ų3349.5 Ų49.523%0.23127%0.272CS..  trans-63117173-60.60000110.7S68 E69 V96 V98S68-S71 VanDerWaalsContact O-CB 3.31Å; S68-S71 WeakPolarHBondContact O-CB 3.21Å; S68-S71 PolarHBondContact O-N 2.97Å; S68-S71 VanDerWaalsContact O-N 3.16Å; S68-S71 PolarHBondContact O-OG 2.96Å; E69-S71 VanDerWaalsContact C-N 3.28Å; S71-V96 VanDerWaalsContact CA-O 3.31Å; S71-V96 WeakPolarHBondContact CA-O 3.24Å; S71-V98 PolarHBondContact OG-N 2.62Å; S71-V98 PolarHBondContact OG-O 2.85Å
72A95.6Very high87.6Confident5 Ų551.5 Ų51.54%0.04129%0.289CS..EExtended strand (participates in β ladder)trans-165.7170.7-172.400000110.7K18 Q19 R20 D70 Y74 V96K18-A72 HydrophobicContact CB-CB 4.05Å; K18-A72 HydrophobicContact CD-CB 4.32Å; Q19-A72 WeakPolarHBondContact O-CB 3.41Å; R20-A72 HydrophobicContact CG-CB 4.17Å; D70-A72 PolarHBondContact O-N 3Å; A72-Y74 HydrophobicContact CB-CD2 4.33Å; A72-Y74 HydrophobicContact CB-CE2 3.81Å; A72-Y74 WeakPolarHBondContact O-CD2 3.49Å; A72-V96 PolarHBondContact N-O 3.47Å; A72-V96 VanDerWaalsContact N-O 3.11Å; A72-V96 PolarHBondContact O-N 3.42Å
73V95.1Very high85.6Confident33 Ų3350.2 Ų50.220%0.229%0.286CS..EExtended strand (participates in β ladder)trans-88.9128.9161.5-1700000108.3K18 Q19 Y75 T94K18-V73 CarbonylContact C-O 3.51Å; K18-V73 WeakPolarHBondContact CA-O 3.38Å; Q19-V73 PolarHBondContact N-O 2.87Å; Q19-V73 PolarHBondContact O-N 3.21Å; V73-Y75 HydrophobicContact CB-CE2 3.76Å; V73-Y75 HydrophobicContact CG1-CD2 4.32Å; V73-Y75 HydrophobicContact CG1-CE1 3.83Å; V73-Y75 HydrophobicContact CG1-CE2 3.61Å; V73-Y75 WeakPolarHBondContact CG1-OH 3.48Å; V73-T94 WeakPolarHBondContact CA-O 3.47Å
74Y94.8Very high83.6Confident12 Ų1257 Ų575%0.04731%0.31CS..EExtended strand (participates in β ladder)trans-106.6133.5179.6-70-98.9000109.8K18 I28 M61 L63 D70 A72 G93 T94 V96K18-Y74 HydrophobicContact CB-CD1 3.82Å; K18-Y74 HydrophobicContact CB-CE1 3.75Å; K18-Y74 HydrophobicContact CB-CG 4.35Å; K18-Y74 HydrophobicContact CD-CE1 4.23Å; I28-Y74 HydrophobicContact CD1-CD1 3.63Å; I28-Y74 HydrophobicContact CD1-CE1 3.68Å; M61-Y74 HydrophobicContact CE-CD1 3.49Å; M61-Y74 VanDerWaalsContact CE-CD1 3.49Å; M61-Y74 HydrophobicContact CE-CE1 4.18Å; M61-Y74 HydrophobicContact CE-CG 4.22Å; L63-Y74 HydrophobicContact CD1-CD1 4.23Å; L63-Y74 HydrophobicContact CD1-CE1 3.73Å; L63-Y74 HydrophobicContact CD1-CE2 4.44Å; D70-Y74 WeakPolarHBondContact O-CE2 3.49Å; D70-Y74 PolarHBondContact O-OH 3.46Å; A72-Y74 HydrophobicContact CB-CD2 4.33Å; A72-Y74 HydrophobicContact CB-CE2 3.81Å; A72-Y74 WeakPolarHBondContact O-CD2 3.49Å; Y74-G93 CarbonylContact O-C 3.48Å; Y74-G93 VanDerWaalsContact O-CA 3.22Å; Y74-G93 WeakPolarHBondContact O-CA 3.28Å; Y74-T94 PolarHBondContact N-O 2.82Å; Y74-T94 PolarHBondContact O-N 3.42Å; Y74-V96 HydrophobicContact CD2-CB 3.84Å; Y74-V96 HydrophobicContact CD2-CG2 3.65Å; Y74-V96 HydrophobicContact CE2-CB 3.72Å; Y74-V96 HydrophobicContact CE2-CG1 4.45Å; Y74-V96 HydrophobicContact CE2-CG2 3.98Å
75Y92.4Very high81.2Confident45 Ų4560 Ų6018%0.17633%0.326CS..EExtended strand (participates in β ladder)trans-124151-178.6-53.3-94.4000110.2W16 V17 Q19 L25 V73 V89 G93W16-Y75 WeakPolarHBondContact CA-O 3.29Å; V17-Y75 HydrophobicContact CG2-CD2 4.17Å; V17-Y75 HydrophobicContact CG2-CG 4.41Å; V17-Y75 PolarHBondContact N-O 2.74Å; V17-Y75 PolarHBondContact O-N 2.95Å; Q19-Y75 HydrophobicContact CB-CE2 3.73Å; Q19-Y75 PolarHBondContact OE1-OH 3.02Å; L25-Y75 HydrophobicContact CD2-CD2 4.47Å; L25-Y75 HydrophobicContact CD2-CE2 4.47Å; V73-Y75 HydrophobicContact CB-CE2 3.76Å; V73-Y75 HydrophobicContact CG1-CD2 4.32Å; V73-Y75 HydrophobicContact CG1-CE1 3.83Å; V73-Y75 HydrophobicContact CG1-CE2 3.61Å; V73-Y75 WeakPolarHBondContact CG1-OH 3.48Å; Y75-V89 HydrophobicContact CD1-CG1 4.42Å; Y75-G93 VanDerWaalsContact CE1-CA 3.5Å
76C91.2Very high79.1Confident12 Ų1261.4 Ų61.48%0.08133%0.325CS..EExtended strand (participates in β ladder)trans-115.2150.3162.362.80000109.3C2 I14 T15 W16 W90C2-C76 HydrophobicContact CB-CB 3.47Å; C2-C76 VanDerWaalsContact CB-CB 3.47Å; C2-C76 WeakPolarHBondContact CB-SG 3.35Å; C2-C76 WeakPolarHBondContact SG-CB 3.35Å; C2-C76 CovalentContact SG-SG 2.02Å; C2-C76 PolarHBondContact SG-SG 2.98Å; I14-C76 HydrophobicContact CG2-CB 4.48Å; T15-C76 CarbonylContact O-C 3.55Å; T15-C76 VanDerWaalsContact O-CA 3.25Å; T15-C76 WeakPolarHBondContact O-CA 3.41Å; W16-C76 HydrophobicContact CD2-CB 4.13Å; W16-C76 HydrophobicContact CE3-CB 3.87Å; W16-C76 HydrophobicContact CH2-CB 3.94Å; W16-C76 HydrophobicContact CZ2-CB 4.18Å; W16-C76 HydrophobicContact CZ3-CB 3.78Å; C76-W90 PolarHBondContact O-N 3.41Å; C76-W90 PolarHBondContact SG-O 3.04Å; C76-W90 VanDerWaalsContact SG-O 3.4Å
77A86.8Confident77.3Confident6 Ų663.1 Ų63.15%0.0533%0.331CS..EExtended strand (participates in β ladder)trans-148.5157.9176.200000110.3I14 T15 F87 D88I14-A77 WeakPolarHBondContact CA-O 3.49Å; T15-A77 PolarHBondContact N-O 3.42Å; T15-A77 PolarHBondContact O-N 3.23Å; A77-F87 HydrophobicContact CB-CB 4.34Å; A77-F87 HydrophobicContact CB-CD1 3.59Å; A77-F87 HydrophobicContact CB-CE1 4.41Å; A77-F87 HydrophobicContact CB-CG 4.43Å; A77-D88 WeakPolarHBondContact CB-O 3.38Å
78M83.9Confident75.5Confident30 Ų3064.7 Ų64.715%0.14834%0.337CS..EExtended strand (participates in β ladder)trans-83.1136.2171.2-177.7-174.873.300108.6Y7 Y12 D88Y7-M78 HydrophobicContact CD1-SD 4.24Å; Y7-M78 HydrophobicContact CD2-SD 3.82Å; Y7-M78 HydrophobicContact CE1-SD 4.2Å; Y7-M78 HydrophobicContact CE2-CG 4.22Å; Y7-M78 HydrophobicContact CE2-SD 3.72Å; Y7-M78 HydrophobicContact CG-SD 4.04Å; Y12-M78 HydrophobicContact CD1-CG 4.16Å; Y12-M78 HydrophobicContact CD1-SD 3.96Å; Y12-M78 HydrophobicContact CD2-SD 4.16Å; Y12-M78 HydrophobicContact CE1-SD 4.42Å; Y12-M78 HydrophobicContact CG-CG 3.99Å; Y12-M78 HydrophobicContact CG-SD 3.8Å; M78-D88 HydrophobicContact CE-CB 4.42Å; M78-D88 PolarHBondContact N-O 3.27Å
79G75.1Confident73.8Confident18 Ų1865.4 Ų65.419%0.18634%0.338CS..SBendtrans132.7155.2178.800000112.7W13 T15W13-G79 WeakPolarHBondContact CB-O 3.48Å; W13-G79 PolarHBondContact O-N 2.97Å; T15-G79 PolarHBondContact OG1-O 2.93Å
80H66.4Low72.4Confident50 Ų5062.2 Ų62.223%0.23132%0.32CS..  trans-98.5138.4174.6-173.7-111.8000109.4W13 D30 S82 N83W13-H80 HydrophobicContact CB-CB 4.04Å; W13-H80 AromaticContact CD1-CD2 3.82Å; W13-H80 AromaticContact CD1-CG 3.97Å; W13-H80 AromaticContact CD2-CD2 3.46Å; W13-H80 VanDerWaalsContact CD2-CD2 3.46Å; W13-H80 AromaticContact CE2-CD2 3.53Å; W13-H80 AromaticContact CE3-CD2 3.95Å; W13-H80 HydrophobicContact CG-CB 3.81Å; W13-H80 AromaticContact CG-CD2 3.65Å; W13-H80 AromaticContact NE1-CD2 3.73Å; D30-H80 IonicContact OD2-CD2 3Å; D30-H80 PolarHBondContact OD2-CD2 2.8Å; D30-H80 IonicContact OD2-NE2 3.67Å; H80-S82 PolarHBondContact CE1-OG 3.25Å; H80-S82 WeakPolarHBondContact ND1-CB 3.25Å; H80-S82 PolarHBondContact ND1-N 2.79Å; H80-S82 PolarHBondContact ND1-OG 3.39Å; H80-S82 PolarHBondContact O-N 3.04Å; H80-N83 PolarHBondContact O-N 3.33Å
81Y62.2Low71Confident110 Ų11064.2 Ų64.243%0.43134%0.342SS..THydrogen-bonded Turntrans-56.1-26.2-176.2-177.7-98.8000114.1W27W27-Y81 HydrophobicContact CB-CD2 3.96Å; W27-Y81 HydrophobicContact CB-CE2 3.81Å; W27-Y81 AromaticContact CD1-CD2 3.61Å; W27-Y81 HydrophobicContact CD2-CD2 4.02Å; W27-Y81 HydrophobicContact CD2-CE2 4.47Å; W27-Y81 HydrophobicContact CD2-CG 4.15Å; W27-Y81 AromaticContact CG-CD2 3.59Å; W27-Y81 HydrophobicContact CG-CD2 3.59Å; W27-Y81 AromaticContact CG-CE2 3.94Å; W27-Y81 HydrophobicContact CG-CE2 3.94Å; W27-Y81 HydrophobicContact CG-CG 4.19Å
82S60Low70.2Confident72 Ų7269.3 Ų69.350%0.50337%0.372SS..THydrogen-bonded Turntrans-74-23.5178.879.30000114.8H80H80-S82 PolarHBondContact CE1-OG 3.25Å; H80-S82 WeakPolarHBondContact ND1-CB 3.25Å; H80-S82 PolarHBondContact ND1-N 2.79Å; H80-S82 PolarHBondContact ND1-OG 3.39Å; H80-S82 PolarHBondContact O-N 3.04Å
83N53.8Low69.8Low104 Ų10470 Ų7056%0.55638%0.38SS*.  trans-113.890.9-173.9-64.8-13.7000107.1H80 V85H80-N83 PolarHBondContact O-N 3.33Å; N83-V85 HydrophobicContact CB-CG2 4Å; N83-V85 PolarHBondContact O-N 3.17Å
84Y54.1Low69.7Low186 Ų18672.9 Ų72.973%0.72940%0.397SS*.  trans-61.942.2175-80.6-92.9000113.6
85V44.6Very low69.7Low113 Ų11377 Ų7769%0.68542%0.424SS*.SBendtrans-122.299.3179.4-103.80000106.9N83N83-V85 HydrophobicContact CB-CG2 4Å; N83-V85 PolarHBondContact O-N 3.17Å
86D47.2Very low69.8Low131 Ų13176.9 Ų76.970%0.70143%0.428SS*.  trans61.786.1169.7-61.2-30.6000116.3D88D86-D88 PolarHBondContact O-N 2.81Å
87F54Low70Confident88 Ų8881.9 Ų81.939%0.38646%0.458SS..  trans-64.686.6149.9-74.9-71.5000107.9T15 A77 V89T15-F87 HydrophobicContact CG2-CE1 3.78Å; T15-F87 HydrophobicContact CG2-CZ 4.39Å; A77-F87 HydrophobicContact CB-CB 4.34Å; A77-F87 HydrophobicContact CB-CD1 3.59Å; A77-F87 HydrophobicContact CB-CE1 4.41Å; A77-F87 HydrophobicContact CB-CG 4.43Å; F87-V89 VanDerWaalsContact C-N 3.34Å; F87-V89 PolarHBondContact O-N 3.17Å
88D56.3Low70.3Confident96 Ų9683.1 Ų83.151%0.51347%0.465SS..EExtended strand (participates in β ladder)trans-62.8106.7156.1-99.2-27.3000105.4A77 M78 D86 W90A77-D88 WeakPolarHBondContact CB-O 3.38Å; M78-D88 HydrophobicContact CE-CB 4.42Å; M78-D88 PolarHBondContact N-O 3.27Å; D86-D88 PolarHBondContact O-N 2.81Å; D88-W90 PolarHBondContact O-N 2.76Å
89V57.3Low70.5Confident90 Ų9086.8 Ų86.855%0.54549%0.494SS..EExtended strand (participates in β ladder)trans-75.4107.6-179.3-1780000107.1Y75 F87 G91Y75-V89 HydrophobicContact CD1-CG1 4.42Å; F87-V89 VanDerWaalsContact C-N 3.34Å; F87-V89 PolarHBondContact O-N 3.17Å; V89-G91 WeakPolarHBondContact CG1-O 3.38Å; V89-G91 PolarHBondContact O-N 3.42Å
90W60.9Low70.7Confident68 Ų6894.5 Ų94.526%0.25854%0.544SS..  trans-80.573.3175.8-69.370.8000108.9S5 Y7 C76 D88S5-W90 WeakPolarHBondContact O-CH2 3.22Å; S5-W90 WeakPolarHBondContact O-CZ3 3.34Å; S5-W90 WeakPolarHBondContact OG-CZ3 3.49Å; Y7-W90 AromaticContact CD1-CH2 3.36Å; Y7-W90 HydrophobicContact CD1-CH2 3.36Å; Y7-W90 AromaticContact CD1-CZ2 3.31Å; Y7-W90 HydrophobicContact CD1-CZ2 3.31Å; Y7-W90 HydrophobicContact CD1-CZ3 4.18Å; Y7-W90 AromaticContact CE1-CD2 3.96Å; Y7-W90 HydrophobicContact CE1-CD2 3.96Å; Y7-W90 AromaticContact CE1-CE2 3.42Å; Y7-W90 VanDerWaalsContact CE1-CE2 3.42Å; Y7-W90 HydrophobicContact CE1-CE3 4Å; Y7-W90 AromaticContact CE1-CH2 3.19Å; Y7-W90 HydrophobicContact CE1-CH2 3.19Å; Y7-W90 AromaticContact CE1-CZ2 3.04Å; Y7-W90 HydrophobicContact CE1-CZ2 3.04Å; Y7-W90 AromaticContact CE1-CZ3 3.65Å; Y7-W90 HydrophobicContact CE1-CZ3 3.65Å; C76-W90 PolarHBondContact O-N 3.41Å; C76-W90 PolarHBondContact SG-O 3.04Å; C76-W90 VanDerWaalsContact SG-O 3.4Å; D88-W90 PolarHBondContact O-N 2.76Å
91G63.6Low70.9Confident47 Ų4796.7 Ų96.749%0.48556%0.56SS.*SBendtrans124.4174.5163.600000116.3V89 G93V89-G91 WeakPolarHBondContact CG1-O 3.38Å; V89-G91 PolarHBondContact O-N 3.42Å; G91-G93 PolarHBondContact O-N 2.61Å
92T79.3Confident71.4Confident139 Ų13996 Ų9685%0.85357%0.567SS**SBendtrans-76.40.8-176.4540000114.1
93G87.3Confident72Confident20 Ų2097.3 Ų97.321%0.20657%0.57CS.*  trans71165.9-167.100000113.1Y74 Y75 G91Y74-G93 CarbonylContact O-C 3.48Å; Y74-G93 VanDerWaalsContact O-CA 3.22Å; Y74-G93 WeakPolarHBondContact O-CA 3.28Å; Y75-G93 VanDerWaalsContact CE1-CA 3.5Å; G91-G93 PolarHBondContact O-N 2.61Å
94T93Very high73Confident94 Ų9496.9 Ų96.958%0.57757%0.571SS**EExtended strand (participates in β ladder)trans-123124.3177.3-61.80000109.3V73 Y74 V96V73-T94 WeakPolarHBondContact CA-O 3.47Å; Y74-T94 PolarHBondContact N-O 2.82Å; Y74-T94 PolarHBondContact O-N 3.42Å; T94-V96 PolarHBondContact O-N 2.96Å
95T95.2Very high74.2Confident99 Ų9991.4 Ų91.461%0.60756%0.561SS**EExtended strand (participates in β ladder)trans-75.6126174.2-59.50000109.5
96V94.3Very high76.2Confident42 Ų4289.9 Ų89.926%0.25555%0.553SS.*EExtended strand (participates in β ladder)trans-115.2125.2170178.90000107.6L66 S71 A72 Y74 T94 V98L66-V96 HydrophobicContact CD1-CG1 4.34Å; S71-V96 VanDerWaalsContact CA-O 3.31Å; S71-V96 WeakPolarHBondContact CA-O 3.24Å; A72-V96 PolarHBondContact N-O 3.47Å; A72-V96 VanDerWaalsContact N-O 3.11Å; A72-V96 PolarHBondContact O-N 3.42Å; Y74-V96 HydrophobicContact CD2-CB 3.84Å; Y74-V96 HydrophobicContact CD2-CG2 3.65Å; Y74-V96 HydrophobicContact CE2-CB 3.72Å; Y74-V96 HydrophobicContact CE2-CG1 4.45Å; Y74-V96 HydrophobicContact CE2-CG2 3.98Å; T94-V96 PolarHBondContact O-N 2.96Å; V96-V98 HydrophobicContact CG1-CG2 4.25Å
97T94.9Very high78.3Confident116 Ų11687 Ų8771%0.71254%0.543SS*.  trans-117.3128.9177.3-54.10000109
98V92.6Very high80.2Confident33 Ų3386.9 Ų86.920%0.256%0.555CS.*  trans-120.6116.2179.6-174.40000107.5L66 T67 S68 S71 V96L66-V98 HydrophobicContact CB-CG1 4.32Å; L66-V98 HydrophobicContact CB-CG2 3.95Å; L66-V98 HydrophobicContact CD1-CG2 4Å; T67-V98 WeakPolarHBondContact O-CB 3.28Å; S68-V98 WeakPolarHBondContact CA-O 3.37Å; S71-V98 PolarHBondContact OG-N 2.62Å; S71-V98 PolarHBondContact OG-O 2.85Å; V96-V98 HydrophobicContact CG1-CG2 4.25Å
99S89.3Confident82.1Confident107 Ų10786.2 Ų86.275%0.74856%0.558SS**  trans-101.6147.7173.855.30000110.3
100S78.1Confident84.4Confident179 Ų17985.8 Ų85.8100%1.25256%0.559SS**  trans-70.3017156.60000112.7

Retrieved 100 of 100 residues in 22.5 ms (Link to these results)

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