X5J5B1_MOUSE Loading...

IgM heavy chain VDJ region

AlphaFold DB , UniProt , Accession X5J5B1, Species MOUSE (Mus musculus, Mouse), Gene n/a, Length 98 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
1S97.2Very high95.2Very high107 Ų10768.6 Ų68.675%0.74844%0.438SS*.  0169051.50000109.3L59S1-L59 CarbonylContact C-O 3.59Å; S1-L59 WeakPolarHBondContact CA-O 3.2Å
2C97.8Very high95.2Very high21 Ų2170.7 Ų70.714%0.14243%0.432CS..EExtended strand (participates in β ladder)trans-143.9116.9175.9163.90000109.6W16 T58 L59 C76C2-W16 HydrophobicContact CB-CH2 3.73Å; C2-W16 HydrophobicContact CB-CZ2 3.95Å; C2-T58 CarbonylContact O-C 3.54Å; C2-T58 WeakPolarHBondContact O-CA 3.4Å; C2-L59 HydrophobicContact CB-CB 4.49Å; C2-L59 PolarHBondContact N-O 3.27Å; C2-L59 PolarHBondContact O-N 3.15Å; C2-C76 HydrophobicContact CB-CB 3.35Å; C2-C76 WeakPolarHBondContact CB-SG 3.31Å; C2-C76 WeakPolarHBondContact SG-CB 3.48Å; C2-C76 CovalentContact SG-SG 2.01Å; C2-C76 PolarHBondContact SG-SG 3.38Å
3A97.6Very high95.2Very high78 Ų7871.9 Ų71.965%0.64542%0.424SS*.EExtended strand (participates in β ladder)trans-87.9127.217400000109.7
4A95.6Very high95.3Very high18 Ų1867.1 Ų67.115%0.14940%0.396CS..  trans-92.3146.3178.200000111.3F7 F9 N57A4-F7 HydrophobicContact CB-CE1 4.09Å; A4-F7 HydrophobicContact CB-CE2 4.39Å; A4-F7 HydrophobicContact CB-CZ 3.73Å; A4-F9 HydrophobicContact CB-CB 4.27Å; A4-F9 HydrophobicContact CB-CD2 3.47Å; A4-F9 VanDerWaalsContact CB-CD2 3.47Å; A4-F9 HydrophobicContact CB-CE2 4.16Å; A4-F9 HydrophobicContact CB-CG 4.22Å; A4-N57 PolarHBondContact N-O 3.29Å
5S94.5Very high95.4Very high103 Ų10362.7 Ų62.772%0.7237%0.369SS*.  trans-145.7160.1173.460.90000110F7S5-F7 WeakPolarHBondContact O-CD1 3.33Å; S5-F7 PolarHBondContact O-N 2.98Å
6G92.7Very high95.6Very high78 Ų7859.5 Ų59.580%0.80435%0.349SS*.SBendtrans84.20.1178.600000115.7
7F92Very high95.7Very high38 Ų3856.2 Ų56.217%0.16733%0.33CS..SBendtrans-154.7165172.662.5-86000111.5A4 S5 F9 Y12 M14 R78 Y87A4-F7 HydrophobicContact CB-CE1 4.09Å; A4-F7 HydrophobicContact CB-CE2 4.39Å; A4-F7 HydrophobicContact CB-CZ 3.73Å; S5-F7 WeakPolarHBondContact O-CD1 3.33Å; S5-F7 PolarHBondContact O-N 2.98Å; F7-F9 HydrophobicContact CE2-CB 4.38Å; F7-F9 HydrophobicContact CE2-CD2 4.44Å; F7-F9 PolarHBondContact O-N 2.91Å; F7-Y12 HydrophobicContact CB-CE2 4.47Å; F7-Y12 AromaticContact CD2-CD2 3.66Å; F7-Y12 HydrophobicContact CD2-CD2 3.66Å; F7-Y12 HydrophobicContact CD2-CE2 4.08Å; F7-Y12 HydrophobicContact CD2-CG 4.49Å; F7-Y12 HydrophobicContact CE2-CD2 4.2Å; F7-M14 HydrophobicContact CE2-SD 3.99Å; F7-M14 HydrophobicContact CZ-CE 4.22Å; F7-M14 HydrophobicContact CZ-SD 4.01Å; F7-R78 HydrophobicContact CE2-CG 4.37Å; F7-R78 HydrophobicContact CZ-CB 4.41Å; F7-R78 HydrophobicContact CZ-CG 4.49Å; F7-Y87 HydrophobicContact CD1-CD1 4.48Å; F7-Y87 HydrophobicContact CE1-CG 4.44Å
8D94.4Very high95.7Very high79 Ų7954.4 Ų54.442%0.42232%0.316SS..  trans-75.788.5175.1-176.8-4.9000110.7S10 R11 Y12D8-S10 PolarHBondContact O-N 3.03Å; D8-S10 VanDerWaalsContact O-N 3.09Å; D8-S10 WeakPolarHBondContact OD1-CB 3.4Å; D8-S10 PolarHBondContact OD1-N 2.97Å; D8-S10 PolarHBondContact OD1-OG 3.48Å; D8-R11 HydrophobicContact CB-CG 4.36Å; D8-R11 PolarHBondContact O-N 3.26Å; D8-R11 WeakPolarHBondContact OD2-CD 3.37Å; D8-R11 VanDerWaalsContact OD2-CG 3.22Å; D8-R11 WeakPolarHBondContact OD2-CG 3.35Å; D8-Y12 WeakPolarHBondContact O-CD2 3.41Å
9F95.3Very high95.8Very high1 Ų154.9 Ų54.90%0.00432%0.316CS..G310 helixtrans-48.7-37.4-178.9177.1-97.9000113.1A4 F7 R11 Y12 M14 R52 N54 N57 L59A4-F9 HydrophobicContact CB-CB 4.27Å; A4-F9 HydrophobicContact CB-CD2 3.47Å; A4-F9 VanDerWaalsContact CB-CD2 3.47Å; A4-F9 HydrophobicContact CB-CE2 4.16Å; A4-F9 HydrophobicContact CB-CG 4.22Å; F7-F9 HydrophobicContact CE2-CB 4.38Å; F7-F9 HydrophobicContact CE2-CD2 4.44Å; F7-F9 PolarHBondContact O-N 2.91Å; F9-R11 PolarHBondContact O-N 3.07Å; F9-R11 VanDerWaalsContact O-N 3.14Å; F9-Y12 PolarHBondContact O-N 3.28Å; F9-M14 HydrophobicContact CD2-CE 4.33Å; F9-M14 HydrophobicContact CD2-CG 3.94Å; F9-M14 HydrophobicContact CD2-SD 3.98Å; F9-M14 HydrophobicContact CE2-CB 4.43Å; F9-M14 HydrophobicContact CE2-CE 4.07Å; F9-M14 HydrophobicContact CE2-CG 3.5Å; F9-M14 VanDerWaalsContact CE2-CG 3.5Å; F9-M14 HydrophobicContact CE2-SD 4Å; F9-M14 HydrophobicContact CZ-CG 4.1Å; F9-R52 VanDerWaalsContact CD1-NH2 3.3Å; F9-R52 HydrophobicContact CE1-CB 4.21Å; F9-R52 VanDerWaalsContact CE1-NH2 3.26Å; F9-R52 HydrophobicContact CZ-CB 4.14Å; F9-R52 PolarHBondContact O-NH2 2.83Å; F9-N54 WeakPolarHBondContact CE1-OD1 3.45Å; F9-N57 HydrophobicContact CB-CB 3.91Å; F9-N57 WeakPolarHBondContact CB-OD1 3.19Å; F9-N57 HydrophobicContact CD1-CB 4.37Å; F9-N57 HydrophobicContact CG-CB 4.15Å; F9-L59 HydrophobicContact CE2-CB 4.22Å; F9-L59 HydrophobicContact CZ-CB 4.15Å
10S95.6Very high95.8Very high44 Ų4453.5 Ų53.531%0.30831%0.311SS..G310 helixtrans-65-17.6-176.1770000113.8D8 P33D8-S10 PolarHBondContact O-N 3.03Å; D8-S10 VanDerWaalsContact O-N 3.09Å; D8-S10 WeakPolarHBondContact OD1-CB 3.4Å; D8-S10 PolarHBondContact OD1-N 2.97Å; D8-S10 PolarHBondContact OD1-OG 3.48Å; S10-P33 VanDerWaalsContact O-CB 3.28Å; S10-P33 WeakPolarHBondContact O-CB 3.33Å
11R94.6Very high95.8Very high188 Ų18855.9 Ų55.971%0.70933%0.328SS*.G310 helixtrans-97.7-8.1-177.4-64.3-172.774.5175.85.5114.6D8 F9D8-R11 HydrophobicContact CB-CG 4.36Å; D8-R11 PolarHBondContact O-N 3.26Å; D8-R11 WeakPolarHBondContact OD2-CD 3.37Å; D8-R11 VanDerWaalsContact OD2-CG 3.22Å; D8-R11 WeakPolarHBondContact OD2-CG 3.35Å; F9-R11 PolarHBondContact O-N 3.07Å; F9-R11 VanDerWaalsContact O-N 3.14Å
12Y94.7Very high95.7Very high93 Ų9355 Ų5537%0.36534%0.336SS..SBendtrans-114.6149.1-174.9-62.6-83.2000112.3F7 D8 F9 R52 R78F7-Y12 HydrophobicContact CB-CE2 4.47Å; F7-Y12 AromaticContact CD2-CD2 3.66Å; F7-Y12 HydrophobicContact CD2-CD2 3.66Å; F7-Y12 HydrophobicContact CD2-CE2 4.08Å; F7-Y12 HydrophobicContact CD2-CG 4.49Å; F7-Y12 HydrophobicContact CE2-CD2 4.2Å; D8-Y12 WeakPolarHBondContact O-CD2 3.41Å; F9-Y12 PolarHBondContact O-N 3.28Å; Y12-R52 PolarHBondContact O-NH1 2.76Å; Y12-R78 HydrophobicContact CD1-CG 4.41Å; Y12-R78 HydrophobicContact CG-CG 4.23Å
13W95.9Very high95.6Very high87 Ų8761.1 Ų61.133%0.3336%0.36SS..  trans-63.2152.8159-72.167.2000109.3E30 I31 N32 T37 P79W13-E30 HydrophobicContact CE3-CB 4.22Å; W13-E30 VanDerWaalsContact CE3-CD 3.45Å; W13-E30 HydrophobicContact CE3-CG 3.49Å; W13-E30 VanDerWaalsContact CE3-CG 3.49Å; W13-E30 HydrophobicContact CZ3-CG 3.64Å; W13-I31 WeakPolarHBondContact CA-O 3.38Å; W13-N32 HydrophobicContact CD2-CB 3.67Å; W13-N32 HydrophobicContact CE3-CB 3.9Å; W13-N32 HydrophobicContact CG-CB 4.39Å; W13-N32 HydrophobicContact CH2-CB 3.68Å; W13-N32 HydrophobicContact CZ2-CB 3.39Å; W13-N32 HydrophobicContact CZ3-CB 3.91Å; W13-T37 HydrophobicContact CH2-CG2 3.89Å; W13-T37 HydrophobicContact CZ3-CG2 4.49Å; W13-P79 HydrophobicContact CB-CG 4.12Å; W13-P79 WeakPolarHBondContact O-CD 3.44Å
14M97.1Very high95.4Very high5 Ų560 Ų603%0.02536%0.356CS..EExtended strand (participates in β ladder)trans-138.8137179.7-65.8-61.4-53.900109F7 F9 E30 I31 L59 A77 R78F7-M14 HydrophobicContact CE2-SD 3.99Å; F7-M14 HydrophobicContact CZ-CE 4.22Å; F7-M14 HydrophobicContact CZ-SD 4.01Å; F9-M14 HydrophobicContact CD2-CE 4.33Å; F9-M14 HydrophobicContact CD2-CG 3.94Å; F9-M14 HydrophobicContact CD2-SD 3.98Å; F9-M14 HydrophobicContact CE2-CB 4.43Å; F9-M14 HydrophobicContact CE2-CE 4.07Å; F9-M14 HydrophobicContact CE2-CG 3.5Å; F9-M14 VanDerWaalsContact CE2-CG 3.5Å; F9-M14 HydrophobicContact CE2-SD 4Å; F9-M14 HydrophobicContact CZ-CG 4.1Å; M14-E30 CarbonylContact O-C 3.51Å; M14-E30 WeakPolarHBondContact O-CA 3.36Å; M14-E30 WeakPolarHBondContact O-CB 3.01Å; M14-I31 HydrophobicContact CB-CG2 4.44Å; M14-I31 PolarHBondContact N-O 3.04Å; M14-I31 VanDerWaalsContact N-O 3.07Å; M14-I31 PolarHBondContact O-N 3.44Å; M14-L59 HydrophobicContact CB-CD1 3.8Å; M14-L59 HydrophobicContact CB-CD2 3.9Å; M14-L59 HydrophobicContact CB-CG 4.37Å; M14-A77 WeakPolarHBondContact CE-O 3.34Å; M14-R78 HydrophobicContact CE-CB 4.48Å; M14-R78 HydrophobicContact SD-CB 4.16Å; M14-R78 HydrophobicContact SD-CG 4.14Å
15S96.8Very high95.4Very high0 Ų064 Ų640%038%0.375CS..EExtended strand (participates in β ladder)trans-119.8156.5-174.9-49.40000112.3G29 E30 C76 A77 P79 M85S15-G29 CarbonylContact C-O 3.4Å; S15-G29 VanDerWaalsContact CA-O 3.22Å; S15-G29 WeakPolarHBondContact CA-O 3.25Å; S15-G29 WeakPolarHBondContact CB-O 3.34Å; S15-E30 WeakPolarHBondContact OG-CB 3.42Å; S15-C76 CarbonylContact O-C 3.59Å; S15-C76 WeakPolarHBondContact O-CA 3.43Å; S15-A77 PolarHBondContact N-O 3.31Å; S15-A77 PolarHBondContact O-N 3.09Å; S15-P79 VanDerWaalsContact OG-CG 3.31Å; S15-P79 WeakPolarHBondContact OG-CG 3.16Å; S15-M85 VanDerWaalsContact CB-CE 3.5Å
16W97.7Very high95.4Very high12 Ų1262.1 Ų62.15%0.04536%0.355CS..EExtended strand (participates in β ladder)trans-111139.9163.7-77.5102.6000110.3C2 I28 G29 L59 Y60 L61 Y75 C76C2-W16 HydrophobicContact CB-CH2 3.73Å; C2-W16 HydrophobicContact CB-CZ2 3.95Å; W16-I28 HydrophobicContact CB-CB 4.04Å; W16-I28 HydrophobicContact CB-CD1 3.99Å; W16-I28 WeakPolarHBondContact O-CB 3.39Å; W16-I28 PolarHBondContact O-N 3.29Å; W16-G29 PolarHBondContact N-O 3.17Å; W16-G29 PolarHBondContact O-N 2.78Å; W16-L59 HydrophobicContact CD2-CD2 4.24Å; W16-L59 HydrophobicContact CG-CD2 4.23Å; W16-L59 HydrophobicContact CZ2-CD2 4.14Å; W16-L59 HydrophobicContact CZ2-CG 4.26Å; W16-L59 VanDerWaalsContact NE1-CG 3.3Å; W16-Y60 PolarHBondContact NE1-O 3.05Å; W16-Y60 VanDerWaalsContact NE1-O 3.1Å; W16-L61 HydrophobicContact CB-CD1 4.2Å; W16-L61 HydrophobicContact CB-CD2 4.37Å; W16-L61 HydrophobicContact CD2-CB 3.84Å; W16-L61 HydrophobicContact CD2-CD1 4.46Å; W16-L61 HydrophobicContact CD2-CD2 3.99Å; W16-L61 HydrophobicContact CD2-CG 4.34Å; W16-L61 HydrophobicContact CE3-CB 4.45Å; W16-L61 HydrophobicContact CE3-CD2 4.12Å; W16-L61 HydrophobicContact CG-CB 4.12Å; W16-L61 HydrophobicContact CG-CD1 3.9Å; W16-L61 HydrophobicContact CG-CD2 4.1Å; W16-L61 HydrophobicContact CG-CG 4.28Å; W16-L61 HydrophobicContact CZ2-CB 3.96Å; W16-Y75 WeakPolarHBondContact CA-O 3.41Å; W16-Y75 VanDerWaalsContact CE3-C 3.44Å; W16-C76 HydrophobicContact CE3-CB 4.3Å; W16-C76 HydrophobicContact CH2-CB 4.06Å; W16-C76 HydrophobicContact CZ2-CB 4.29Å; W16-C76 HydrophobicContact CZ3-CB 4.07Å
17V96.9Very high95.5Very high4 Ų462.5 Ų62.52%0.02433%0.332CS..EExtended strand (participates in β ladder)trans-134.4141.2177.3-177.10000107.4L25 E26 Y75 M85 W88V17-L25 HydrophobicContact CG1-CB 3.91Å; V17-L25 HydrophobicContact CG1-CD2 4.07Å; V17-L25 HydrophobicContact CG1-CG 4.45Å; V17-E26 CarbonylContact C-O 3.56Å; V17-E26 WeakPolarHBondContact CA-O 3.35Å; V17-E26 WeakPolarHBondContact CG1-O 3.37Å; V17-Y75 PolarHBondContact N-O 3.27Å; V17-Y75 PolarHBondContact O-N 3.19Å; V17-M85 HydrophobicContact CG2-CE 3.73Å; V17-M85 HydrophobicContact CG2-SD 3.91Å; V17-W88 HydrophobicContact CB-CH2 4.15Å; V17-W88 HydrophobicContact CB-CZ3 3.86Å; V17-W88 HydrophobicContact CG1-CH2 4.05Å; V17-W88 HydrophobicContact CG1-CZ3 4.01Å; V17-W88 HydrophobicContact CG2-CH2 3.85Å; V17-W88 HydrophobicContact CG2-CZ3 3.92Å
18R96.6Very high95.7Very high23 Ų2360.7 Ų60.79%0.08732%0.324CS..EExtended strand (participates in β ladder)trans-120.5160171.469177.9-170.9-179.31.5112.2E26 I28 D70 A72 L73 Y74R18-E26 HydrophobicContact CG-CB 4.19Å; R18-E26 IonicContact CZ-OE2 3.33Å; R18-E26 PolarHBondContact N-O 3.45Å; R18-E26 IonicContact NE-OE2 2.81Å; R18-E26 PolarHBondContact NE-OE2 2.94Å; R18-E26 IonicContact NH2-OE1 2.87Å; R18-E26 IonicContact NH2-OE2 3.53Å; R18-E26 PolarHBondContact NH2-OE2 3.12Å; R18-E26 PolarHBondContact O-N 2.87Å; R18-I28 HydrophobicContact CB-CD1 3.9Å; R18-I28 HydrophobicContact CB-CG1 4.38Å; R18-I28 HydrophobicContact CG-CD1 4.1Å; R18-I28 HydrophobicContact CG-CG1 4.08Å; R18-D70 IonicContact NH1-OD1 2.96Å; R18-D70 PolarHBondContact NH1-OD1 3.09Å; R18-A72 HydrophobicContact CB-CB 4.08Å; R18-L73 CarbonylContact C-O 3.57Å; R18-L73 WeakPolarHBondContact CA-O 3.5Å; R18-Y74 HydrophobicContact CB-CD1 3.88Å; R18-Y74 HydrophobicContact CB-CE1 3.84Å; R18-Y74 HydrophobicContact CB-CG 4.32Å
19Q97.3Very high95.8Very high65 Ų6556.9 Ų56.930%0.30430%0.304SS..EExtended strand (participates in β ladder)trans-138.8104.6174.4-170.6179.521.800109.7K23 L25 A72 L73 Y75Q19-K23 WeakPolarHBondContact CG-O 3.14Å; Q19-K23 PolarHBondContact NE2-O 2.77Å; Q19-L25 HydrophobicContact CB-CD2 3.98Å; Q19-L25 HydrophobicContact CG-CD2 4.32Å; Q19-A72 WeakPolarHBondContact O-CA 3.16Å; Q19-A72 WeakPolarHBondContact O-CB 3.3Å; Q19-L73 HydrophobicContact CB-CB 4.47Å; Q19-L73 PolarHBondContact N-O 3.09Å; Q19-L73 PolarHBondContact O-N 3.08Å; Q19-Y75 HydrophobicContact CB-CE2 4.06Å; Q19-Y75 PolarHBondContact OE1-OH 3.44Å
20A96.1Very high95.8Very high26 Ų2658.7 Ų58.722%0.21531%0.312CS..  trans-71.1153172.700000110.8G22 K23 A72A20-G22 PolarHBondContact O-N 2.82Å; A20-K23 HydrophobicContact CB-CB 4.12Å; A20-K23 HydrophobicContact CB-CG 3.95Å; A20-K23 WeakPolarHBondContact O-CB 3.32Å; A20-K23 PolarHBondContact O-N 2.78Å; A20-A72 HydrophobicContact CB-CB 4.49Å
21P95.4Very high95.9Very high103 Ų10356.8 Ų56.867%0.66930%0.298SS*.THydrogen-bonded Turntrans-52.5127.3176.5-26.934.5000112.2K23 T71P21-K23 PolarHBondContact O-N 2.98Å; P21-T71 WeakPolarHBondContact CD-O 3.34Å; P21-T71 HydrophobicContact CG-CG2 4.44Å
22G95.4Very high96Very high90 Ų9048.5 Ų48.593%0.92827%0.268SS*.THydrogen-bonded Turntrans71.110-179.100000115.3A20A20-G22 PolarHBondContact O-N 2.82Å
23K94.9Very high96.1Very high148 Ų14845.7 Ų45.764%0.64326%0.261SS*.  trans-113161.5176.3-58.9-64.4-175176.50111.7Q19 A20 P21Q19-K23 WeakPolarHBondContact CG-O 3.14Å; Q19-K23 PolarHBondContact NE2-O 2.77Å; A20-K23 HydrophobicContact CB-CB 4.12Å; A20-K23 HydrophobicContact CB-CG 3.95Å; A20-K23 WeakPolarHBondContact O-CB 3.32Å; A20-K23 PolarHBondContact O-N 2.78Å; P21-K23 PolarHBondContact O-N 2.98Å
24G94.6Very high96.1Very high55 Ų5546.8 Ų46.857%0.56727%0.274SS*.  trans-71.6176.1169.900000112.2E26G24-E26 PolarHBondContact O-N 2.95Å
25L94.6Very high96.1Very high101 Ų10149 Ų4953%0.52929%0.29SS..  trans-64.7128.9170.9-65.8176.8000109.9V17 Q19 Y75 W88V17-L25 HydrophobicContact CG1-CB 3.91Å; V17-L25 HydrophobicContact CG1-CD2 4.07Å; V17-L25 HydrophobicContact CG1-CG 4.45Å; Q19-L25 HydrophobicContact CB-CD2 3.98Å; Q19-L25 HydrophobicContact CG-CD2 4.32Å; L25-Y75 HydrophobicContact CD2-CD2 4.46Å; L25-Y75 HydrophobicContact CD2-CE2 4.21Å; L25-W88 HydrophobicContact CD1-CH2 3.83Å; L25-W88 HydrophobicContact CD1-CZ2 4.39Å; L25-W88 HydrophobicContact CD1-CZ3 4.37Å
26E95.3Very high96.2Very high65 Ų6553.1 Ų53.130%0.30432%0.318SS..EExtended strand (participates in β ladder)trans-115.1119.7175.1-174.6-179.2-158.100108.9V17 R18 G24 L44V17-E26 CarbonylContact C-O 3.56Å; V17-E26 WeakPolarHBondContact CA-O 3.35Å; V17-E26 WeakPolarHBondContact CG1-O 3.37Å; R18-E26 HydrophobicContact CG-CB 4.19Å; R18-E26 IonicContact CZ-OE2 3.33Å; R18-E26 PolarHBondContact N-O 3.45Å; R18-E26 IonicContact NE-OE2 2.81Å; R18-E26 PolarHBondContact NE-OE2 2.94Å; R18-E26 IonicContact NH2-OE1 2.87Å; R18-E26 IonicContact NH2-OE2 3.53Å; R18-E26 PolarHBondContact NH2-OE2 3.12Å; R18-E26 PolarHBondContact O-N 2.87Å; G24-E26 PolarHBondContact O-N 2.95Å; E26-L44 HydrophobicContact CG-CD1 4.1Å
27W95.2Very high96.1Very high85 Ų8555.3 Ų55.332%0.32233%0.333SS..EExtended strand (participates in β ladder)trans-73.9128.9176.7179.380.9000110.3G29 E30 N39 Y40 S41W27-G29 VanDerWaalsContact CZ2-C 3.45Å; W27-G29 VanDerWaalsContact CZ2-CA 3.43Å; W27-G29 PolarHBondContact NE1-O 2.81Å; W27-E30 HydrophobicContact CH2-CG 4.48Å; W27-E30 HydrophobicContact CZ2-CB 3.92Å; W27-E30 HydrophobicContact CZ2-CG 3.67Å; W27-N39 HydrophobicContact CH2-CB 3.8Å; W27-N39 HydrophobicContact CZ2-CB 4.39Å; W27-Y40 VanDerWaalsContact CZ3-C 3.42Å; W27-S41 VanDerWaalsContact CZ3-N 3.32Å; W27-S41 WeakPolarHBondContact O-CB 2.97Å
28I96.1Very high96.1Very high0 Ų058.1 Ų58.10%035%0.347CS..EExtended strand (participates in β ladder)trans-88-46.9179.4-64.4163.7000110.4W16 R18 Y40 S41 L44 F48 L61 Y74W16-I28 HydrophobicContact CB-CB 4.04Å; W16-I28 HydrophobicContact CB-CD1 3.99Å; W16-I28 WeakPolarHBondContact O-CB 3.39Å; W16-I28 PolarHBondContact O-N 3.29Å; R18-I28 HydrophobicContact CB-CD1 3.9Å; R18-I28 HydrophobicContact CB-CG1 4.38Å; R18-I28 HydrophobicContact CG-CD1 4.1Å; R18-I28 HydrophobicContact CG-CG1 4.08Å; I28-Y40 WeakPolarHBondContact O-CA 3.01Å; I28-S41 PolarHBondContact O-N 2.87Å; I28-L44 HydrophobicContact CB-CD1 4.36Å; I28-L44 HydrophobicContact CG1-CD1 3.89Å; I28-F48 HydrophobicContact CG2-CB 3.89Å; I28-F48 HydrophobicContact CG2-CD2 3.96Å; I28-F48 HydrophobicContact CG2-CG 3.87Å; I28-L61 HydrophobicContact CD1-CD2 3.9Å; I28-L61 HydrophobicContact CG2-CD1 4.21Å; I28-Y74 HydrophobicContact CD1-CD1 3.75Å; I28-Y74 HydrophobicContact CD1-CE1 3.77Å
29G95.9Very high96.1Very high0 Ų060.1 Ų60.10%036%0.36CS..EExtended strand (participates in β ladder)trans166.5177.2-173.700000112.3S15 W16 W27 N39 I50S15-G29 CarbonylContact C-O 3.4Å; S15-G29 VanDerWaalsContact CA-O 3.22Å; S15-G29 WeakPolarHBondContact CA-O 3.25Å; S15-G29 WeakPolarHBondContact CB-O 3.34Å; W16-G29 PolarHBondContact N-O 3.17Å; W16-G29 PolarHBondContact O-N 2.78Å; W27-G29 VanDerWaalsContact CZ2-C 3.45Å; W27-G29 VanDerWaalsContact CZ2-CA 3.43Å; W27-G29 PolarHBondContact NE1-O 2.81Å; G29-N39 CarbonylContact C-O 3.39Å; G29-N39 WeakPolarHBondContact CA-O 3.33Å; G29-I50 VanDerWaalsContact C-CD1 3.41Å
30E96.2Very high96Very high39 Ų3959.2 Ų59.218%0.18235%0.354CS..EExtended strand (participates in β ladder)trans-147.4156.5177.371.1-175167.500112W13 M14 S15 W27 I38 N39W13-E30 HydrophobicContact CE3-CB 4.22Å; W13-E30 VanDerWaalsContact CE3-CD 3.45Å; W13-E30 HydrophobicContact CE3-CG 3.49Å; W13-E30 VanDerWaalsContact CE3-CG 3.49Å; W13-E30 HydrophobicContact CZ3-CG 3.64Å; M14-E30 CarbonylContact O-C 3.51Å; M14-E30 WeakPolarHBondContact O-CA 3.36Å; M14-E30 WeakPolarHBondContact O-CB 3.01Å; S15-E30 WeakPolarHBondContact OG-CB 3.42Å; W27-E30 HydrophobicContact CH2-CG 4.48Å; W27-E30 HydrophobicContact CZ2-CB 3.92Å; W27-E30 HydrophobicContact CZ2-CG 3.67Å; E30-I38 CarbonylContact O-C 3.56Å; E30-I38 VanDerWaalsContact O-CA 3.31Å; E30-I38 WeakPolarHBondContact O-CA 3.14Å; E30-I38 VanDerWaalsContact O-CG2 3.3Å; E30-I38 WeakPolarHBondContact O-CG2 3.48Å; E30-N39 HydrophobicContact CG-CB 4.09Å; E30-N39 PolarHBondContact N-O 2.96Å; E30-N39 PolarHBondContact O-N 2.81Å; E30-N39 PolarHBondContact OE1-ND2 2.74Å; E30-N39 VanDerWaalsContact OE1-ND2 3.15Å
31I97.6Very high96Very high3 Ų358.8 Ų58.82%0.01535%0.35CS..EExtended strand (participates in β ladder)trans-127.9136.6179.9-175.4161.2000110.1W13 M14 I38 I50 R52 L59W13-I31 WeakPolarHBondContact CA-O 3.38Å; M14-I31 HydrophobicContact CB-CG2 4.44Å; M14-I31 PolarHBondContact N-O 3.04Å; M14-I31 VanDerWaalsContact N-O 3.07Å; M14-I31 PolarHBondContact O-N 3.44Å; I31-I38 HydrophobicContact CB-CG1 4.38Å; I31-I38 HydrophobicContact CD1-CD1 3.92Å; I31-I38 HydrophobicContact CD1-CG1 3.95Å; I31-I38 HydrophobicContact CG1-CD1 4.49Å; I31-I38 HydrophobicContact CG1-CG1 3.96Å; I31-I50 HydrophobicContact CB-CG2 3.86Å; I31-I50 HydrophobicContact CD1-CG2 4.48Å; I31-I50 HydrophobicContact CG2-CG2 3.65Å; I31-R52 HydrophobicContact CD1-CG 3.95Å; I31-R52 HydrophobicContact CG1-CG 4.38Å; I31-R52 HydrophobicContact CG2-CB 4.47Å; I31-L59 HydrophobicContact CG2-CD1 3.48Å; I31-L59 VanDerWaalsContact CG2-CD1 3.48Å
32N96.4Very high95.8Very high14 Ų1460 Ų608%0.07536%0.357CS..  trans-77.7166.1179.778.3-26.6000112.1W13 D34 S35 S36 T37 R52W13-N32 HydrophobicContact CD2-CB 3.67Å; W13-N32 HydrophobicContact CE3-CB 3.9Å; W13-N32 HydrophobicContact CG-CB 4.39Å; W13-N32 HydrophobicContact CH2-CB 3.68Å; W13-N32 HydrophobicContact CZ2-CB 3.39Å; W13-N32 HydrophobicContact CZ3-CB 3.91Å; N32-D34 VanDerWaalsContact C-N 3.34Å; N32-D34 PolarHBondContact ND2-OD1 2.01Å; N32-D34 PolarHBondContact O-N 2.93Å; N32-D34 PolarHBondContact OD1-OD1 2.9Å; N32-D34 VanDerWaalsContact OD1-OD1 3.13Å; N32-S35 PolarHBondContact O-N 2.8Å; N32-S35 VanDerWaalsContact OD1-C 3.3Å; N32-S35 VanDerWaalsContact OD1-CA 3.23Å; N32-S35 WeakPolarHBondContact OD1-CA 3.27Å; N32-S35 PolarHBondContact OD1-N 2.9Å; N32-S36 PolarHBondContact ND2-OG 3.16Å; N32-S36 PolarHBondContact OD1-N 2.87Å; N32-T37 PolarHBondContact N-O 3.06Å; N32-T37 VanDerWaalsContact N-O 3.08Å; N32-T37 PolarHBondContact OD1-N 2.83Å; N32-T37 PolarHBondContact OD1-O 3.08Å; N32-T37 VanDerWaalsContact OD1-O 3.09Å; N32-R52 VanDerWaalsContact O-CD 3.31Å; N32-R52 WeakPolarHBondContact O-CD 3.43Å; N32-R52 PolarHBondContact O-NH1 3.49Å
33P96.9Very high95.5Very high35 Ų3559.2 Ų59.223%0.22734%0.338CS..THydrogen-bonded Turntrans-44.6-46.8179.5-41.144.1000117.1S10 R52 N54S10-P33 VanDerWaalsContact O-CB 3.28Å; S10-P33 WeakPolarHBondContact O-CB 3.33Å; P33-R52 VanDerWaalsContact CA-NH1 3.3Å; P33-N54 PolarHBondContact O-ND2 2.78Å
34D96.3Very high95.2Very high109 Ų10952.4 Ų52.458%0.58331%0.308SS*.THydrogen-bonded Turntrans-95.93.7-174.165.610.5000113.3N32 S36N32-D34 VanDerWaalsContact C-N 3.34Å; N32-D34 PolarHBondContact ND2-OD1 2.01Å; N32-D34 PolarHBondContact O-N 2.93Å; N32-D34 PolarHBondContact OD1-OD1 2.9Å; N32-D34 VanDerWaalsContact OD1-OD1 3.13Å; D34-S36 VanDerWaalsContact CG-OG 3.32Å; D34-S36 PolarHBondContact O-N 2.89Å; D34-S36 VanDerWaalsContact OD1-CB 3.25Å; D34-S36 WeakPolarHBondContact OD1-CB 3.4Å; D34-S36 PolarHBondContact OD1-N 3.39Å; D34-S36 PolarHBondContact OD1-OG 2.9Å; D34-S36 PolarHBondContact OD2-OG 2.84Å
35S97.1Very high94.8Very high53 Ų5356.4 Ų56.437%0.37131%0.31SS..SBendtrans62.311.4-177.7-45.40000115.3N32 T37 R52N32-S35 PolarHBondContact O-N 2.8Å; N32-S35 VanDerWaalsContact OD1-C 3.3Å; N32-S35 VanDerWaalsContact OD1-CA 3.23Å; N32-S35 WeakPolarHBondContact OD1-CA 3.27Å; N32-S35 PolarHBondContact OD1-N 2.9Å; S35-T37 VanDerWaalsContact C-N 3.29Å; S35-R52 WeakPolarHBondContact OG-CD 3.46Å; S35-R52 VanDerWaalsContact OG-CG 3.22Å; S35-R52 WeakPolarHBondContact OG-CG 3.28Å
36S97.3Very high94.6Very high85 Ų8559.1 Ų59.159%0.59432%0.32SS*.SBendtrans-73.2-22.4176.963.80000113.2N32 D34N32-S36 PolarHBondContact ND2-OG 3.16Å; N32-S36 PolarHBondContact OD1-N 2.87Å; D34-S36 VanDerWaalsContact CG-OG 3.32Å; D34-S36 PolarHBondContact O-N 2.89Å; D34-S36 VanDerWaalsContact OD1-CB 3.25Å; D34-S36 WeakPolarHBondContact OD1-CB 3.4Å; D34-S36 PolarHBondContact OD1-N 3.39Å; D34-S36 PolarHBondContact OD1-OG 2.9Å; D34-S36 PolarHBondContact OD2-OG 2.84Å
37T97.3Very high94.5Very high58 Ų5857.6 Ų57.636%0.35631%0.313SS..  trans-129.6130.2-178.6-54.70000110.7W13 N32 S35W13-T37 HydrophobicContact CH2-CG2 3.89Å; W13-T37 HydrophobicContact CZ3-CG2 4.49Å; N32-T37 PolarHBondContact N-O 3.06Å; N32-T37 VanDerWaalsContact N-O 3.08Å; N32-T37 PolarHBondContact OD1-N 2.83Å; N32-T37 PolarHBondContact OD1-O 3.08Å; N32-T37 VanDerWaalsContact OD1-O 3.09Å; S35-T37 VanDerWaalsContact C-N 3.29Å
38I96.9Very high94.4Very high63 Ų6353.7 Ų53.732%0.32330%0.298SS..EExtended strand (participates in β ladder)trans-131.2121.4172.8-47.2177.4000108.3E30 I31 Y40 I50E30-I38 CarbonylContact O-C 3.56Å; E30-I38 VanDerWaalsContact O-CA 3.31Å; E30-I38 WeakPolarHBondContact O-CA 3.14Å; E30-I38 VanDerWaalsContact O-CG2 3.3Å; E30-I38 WeakPolarHBondContact O-CG2 3.48Å; I31-I38 HydrophobicContact CB-CG1 4.38Å; I31-I38 HydrophobicContact CD1-CD1 3.92Å; I31-I38 HydrophobicContact CD1-CG1 3.95Å; I31-I38 HydrophobicContact CG1-CD1 4.49Å; I31-I38 HydrophobicContact CG1-CG1 3.96Å; I38-Y40 HydrophobicContact CB-CE2 3.94Å; I38-Y40 HydrophobicContact CG2-CD2 3.97Å; I38-Y40 HydrophobicContact CG2-CE1 4.33Å; I38-Y40 HydrophobicContact CG2-CE2 3.3Å; I38-I50 HydrophobicContact CG2-CB 4.24Å
39N95.6Very high94.5Very high65 Ų6557.3 Ų57.335%0.34832%0.317SS..EExtended strand (participates in β ladder)trans-100.8140.2173.4-58.8-40.1000108.8W27 G29 E30W27-N39 HydrophobicContact CH2-CB 3.8Å; W27-N39 HydrophobicContact CZ2-CB 4.39Å; G29-N39 CarbonylContact C-O 3.39Å; G29-N39 WeakPolarHBondContact CA-O 3.33Å; E30-N39 HydrophobicContact CG-CB 4.09Å; E30-N39 PolarHBondContact N-O 2.96Å; E30-N39 PolarHBondContact O-N 2.81Å; E30-N39 PolarHBondContact OE1-ND2 2.74Å; E30-N39 VanDerWaalsContact OE1-ND2 3.15Å
40Y95.9Very high94.5Very high46 Ų4657.5 Ų57.518%0.1832%0.318CS..EExtended strand (participates in β ladder)trans-125.4152.5178-71.3-86.2000110.3W27 I28 I38 K45 F48 I50W27-Y40 VanDerWaalsContact CZ3-C 3.42Å; I28-Y40 WeakPolarHBondContact O-CA 3.01Å; I38-Y40 HydrophobicContact CB-CE2 3.94Å; I38-Y40 HydrophobicContact CG2-CD2 3.97Å; I38-Y40 HydrophobicContact CG2-CE1 4.33Å; I38-Y40 HydrophobicContact CG2-CE2 3.3Å; Y40-K45 HydrophobicContact CD2-CG 3.95Å; Y40-K45 HydrophobicContact CG-CB 4.15Å; Y40-K45 HydrophobicContact CG-CG 3.96Å; Y40-F48 VanDerWaalsContact CE1-O 3.26Å; Y40-F48 WeakPolarHBondContact CE1-O 3.45Å; Y40-I50 HydrophobicContact CD1-CD1 4.33Å; Y40-I50 HydrophobicContact CE1-CB 4.47Å; Y40-I50 HydrophobicContact CE1-CD1 3.9Å; Y40-I50 HydrophobicContact CE1-CG1 3.86Å; Y40-I50 PolarHBondContact OH-N 3.13Å
41S94.3Very high94.6Very high18 Ų1858 Ų5813%0.12633%0.326CS..  trans-61.8132.8160.71760000109.2W27 I28 S43 L44 K45W27-S41 VanDerWaalsContact CZ3-N 3.32Å; W27-S41 WeakPolarHBondContact O-CB 2.97Å; I28-S41 PolarHBondContact O-N 2.87Å; S41-S43 PolarHBondContact O-N 3.48Å; S41-S43 VanDerWaalsContact O-N 3.13Å; S41-S43 PolarHBondContact OG-OG 3.49Å; S41-L44 PolarHBondContact O-N 2.87Å; S41-K45 PolarHBondContact O-N 3.07Å; S41-K45 VanDerWaalsContact O-N 3.14Å
42P91.4Very high94.7Very high127 Ų12759.1 Ų59.183%0.82533%0.33SS*.THydrogen-bonded Turntrans-53.8-34.5-178.3-28.235000114L44P42-L44 VanDerWaalsContact C-N 3.34Å
43S89Confident94.8Very high75 Ų7560.5 Ų60.552%0.52434%0.337SS..THydrogen-bonded Turntrans-74-21.3179.749.10000114S41S41-S43 PolarHBondContact O-N 3.48Å; S41-S43 VanDerWaalsContact O-N 3.13Å; S41-S43 PolarHBondContact OG-OG 3.49Å
44L88.8Confident94.8Very high4 Ų461.6 Ų61.62%0.02134%0.341CS..THydrogen-bonded Turntrans-116.9-5.5-167.4-56.9-176.6000114E26 I28 S41 P42 E46 E47 F48E26-L44 HydrophobicContact CG-CD1 4.1Å; I28-L44 HydrophobicContact CB-CD1 4.36Å; I28-L44 HydrophobicContact CG1-CD1 3.89Å; S41-L44 PolarHBondContact O-N 2.87Å; P42-L44 VanDerWaalsContact C-N 3.34Å; L44-E46 PolarHBondContact O-N 2.85Å; L44-E46 VanDerWaalsContact O-N 3.12Å; L44-E47 PolarHBondContact O-N 3.14Å; L44-F48 HydrophobicContact CB-CD2 3.95Å; L44-F48 HydrophobicContact CB-CE2 4.22Å; L44-F48 HydrophobicContact CD2-CE2 4.21Å; L44-F48 PolarHBondContact O-N 3.44Å
45K87.8Confident94.8Very high140 Ų14061 Ų6161%0.60935%0.352SS*.THydrogen-bonded Turntrans-55.6-32.1-174.9-176.7177177.7-176.60114.3Y40 S41Y40-K45 HydrophobicContact CD2-CG 3.95Å; Y40-K45 HydrophobicContact CG-CB 4.15Å; Y40-K45 HydrophobicContact CG-CG 3.96Å; S41-K45 PolarHBondContact O-N 3.07Å; S41-K45 VanDerWaalsContact O-N 3.14Å
46E89.9Confident94.8Very high158 Ų15864.8 Ų64.874%0.73836%0.361SS*.THydrogen-bonded Turntrans-90.1-9.3-177.7-61.5-166.6174.900113.9L44 T64L44-E46 PolarHBondContact O-N 2.85Å; L44-E46 VanDerWaalsContact O-N 3.12Å; E46-T64 PolarHBondContact O-OG1 3.29Å
47E92.2Very high94.9Very high33 Ų3363.8 Ų63.815%0.15435%0.349CS..THydrogen-bonded Turntrans-102.5-21.6-172.2-59.9-173.6164.500112.4L44 T64 R67L44-E47 PolarHBondContact O-N 3.14Å; E47-T64 WeakPolarHBondContact CA-OG1 3.36Å; E47-T64 PolarHBondContact O-N 2.97Å; E47-T64 PolarHBondContact O-OG1 3.12Å; E47-T64 VanDerWaalsContact O-OG1 3.06Å; E47-R67 IonicContact OE1-CZ 3.41Å; E47-R67 IonicContact OE1-NH1 3.31Å; E47-R67 IonicContact OE1-NH2 3.62Å; E47-R67 PolarHBondContact OE1-NH2 2.98Å
48F94.8Very high94.9Very high3 Ų361.8 Ų61.81%0.01334%0.337CS..EExtended strand (participates in β ladder)trans-130.5140.2-174.9-59.5-85.2000111.7I28 Y40 L44 L61 Q62 M63 Y74I28-F48 HydrophobicContact CG2-CB 3.89Å; I28-F48 HydrophobicContact CG2-CD2 3.96Å; I28-F48 HydrophobicContact CG2-CG 3.87Å; Y40-F48 VanDerWaalsContact CE1-O 3.26Å; Y40-F48 WeakPolarHBondContact CE1-O 3.45Å; L44-F48 HydrophobicContact CB-CD2 3.95Å; L44-F48 HydrophobicContact CB-CE2 4.22Å; L44-F48 HydrophobicContact CD2-CE2 4.21Å; L44-F48 PolarHBondContact O-N 3.44Å; F48-L61 HydrophobicContact CB-CD1 3.81Å; F48-L61 HydrophobicContact CD1-CD1 3.9Å; F48-L61 HydrophobicContact CD1-CD2 3.86Å; F48-L61 HydrophobicContact CD1-CG 3.86Å; F48-L61 HydrophobicContact CE1-CD2 4.24Å; F48-L61 HydrophobicContact CG-CD1 4.18Å; F48-Q62 CarbonylContact C-O 3.56Å; F48-Q62 WeakPolarHBondContact CA-O 3.46Å; F48-M63 HydrophobicContact CD1-CG 3.9Å; F48-M63 HydrophobicContact CE1-CB 4.45Å; F48-M63 HydrophobicContact CE1-CE 3.9Å; F48-M63 HydrophobicContact CE1-CG 3.69Å; F48-M63 HydrophobicContact CE1-SD 4.34Å; F48-M63 HydrophobicContact CZ-CE 4.37Å; F48-Y74 AromaticContact CE1-CE1 3.71Å; F48-Y74 HydrophobicContact CE1-CE1 3.71Å; F48-Y74 HydrophobicContact CZ-CE1 4.12Å
49I96.4Very high95Very high76 Ų7658.8 Ų58.839%0.3932%0.321SS..EExtended strand (participates in β ladder)trans-115.5121.3168.8-60.6170.4000107.7Q62 T64I49-Q62 HydrophobicContact CB-CB 4.23Å; I49-Q62 PolarHBondContact N-O 3.02Å; I49-Q62 PolarHBondContact O-N 2.78Å; I49-T64 HydrophobicContact CD1-CG2 3.53Å; I49-T64 HydrophobicContact CG1-CG2 3.74Å
50I97.8Very high95.1Very high3 Ų359.2 Ų59.22%0.01532%0.319CS..EExtended strand (participates in β ladder)trans-95.1134.9174.6-59.6173.4000108.8G29 I31 I38 Y40 L59 L61G29-I50 VanDerWaalsContact C-CD1 3.41Å; I31-I50 HydrophobicContact CB-CG2 3.86Å; I31-I50 HydrophobicContact CD1-CG2 4.48Å; I31-I50 HydrophobicContact CG2-CG2 3.65Å; I38-I50 HydrophobicContact CG2-CB 4.24Å; Y40-I50 HydrophobicContact CD1-CD1 4.33Å; Y40-I50 HydrophobicContact CE1-CB 4.47Å; Y40-I50 HydrophobicContact CE1-CD1 3.9Å; Y40-I50 HydrophobicContact CE1-CG1 3.86Å; Y40-I50 PolarHBondContact OH-N 3.13Å; I50-L59 HydrophobicContact CG2-CD1 4.08Å; I50-L61 HydrophobicContact CG1-CD1 3.77Å
51S98.1Very high95.2Very high51 Ų5158.5 Ų58.536%0.35732%0.318SS..EExtended strand (participates in β ladder)trans-146.3166.1171.864.10000110.8Y60S51-Y60 PolarHBondContact N-O 3.1Å; S51-Y60 PolarHBondContact O-N 3.39Å; S51-Y60 WeakPolarHBondContact OG-CB 3.36Å
52R98.3Very high95.3Very high25 Ų2563.2 Ų63.29%0.09434%0.338CS..EExtended strand (participates in β ladder)trans-142.4153-177.664.2-175.9-66.8158.92.9111.8F9 Y12 I31 N32 P33 S35 N54 T58 L59F9-R52 VanDerWaalsContact CD1-NH2 3.3Å; F9-R52 HydrophobicContact CE1-CB 4.21Å; F9-R52 VanDerWaalsContact CE1-NH2 3.26Å; F9-R52 HydrophobicContact CZ-CB 4.14Å; F9-R52 PolarHBondContact O-NH2 2.83Å; Y12-R52 PolarHBondContact O-NH1 2.76Å; I31-R52 HydrophobicContact CD1-CG 3.95Å; I31-R52 HydrophobicContact CG1-CG 4.38Å; I31-R52 HydrophobicContact CG2-CB 4.47Å; N32-R52 VanDerWaalsContact O-CD 3.31Å; N32-R52 WeakPolarHBondContact O-CD 3.43Å; N32-R52 PolarHBondContact O-NH1 3.49Å; P33-R52 VanDerWaalsContact CA-NH1 3.3Å; S35-R52 WeakPolarHBondContact OG-CD 3.46Å; S35-R52 VanDerWaalsContact OG-CG 3.22Å; S35-R52 WeakPolarHBondContact OG-CG 3.28Å; R52-N54 PolarHBondContact NE-OD1 2.85Å; R52-N54 PolarHBondContact NH2-OD1 3.19Å; R52-T58 CarbonylContact C-O 3.58Å; R52-T58 WeakPolarHBondContact CA-O 3.44Å; R52-L59 HydrophobicContact CB-CD1 4.15Å
53D98.1Very high95.4Very high43 Ų4359.4 Ų59.423%0.2331%0.31CS..EExtended strand (participates in β ladder)trans-126.2106.6171.6-177.1-22.7000108.3A55 K56 N57 T58 Y60D53-A55 VanDerWaalsContact C-N 3.34Å; D53-A55 WeakPolarHBondContact OD1-CB 3.33Å; D53-A55 PolarHBondContact OD1-N 3.1Å; D53-K56 HydrophobicContact CB-CB 4.23Å; D53-K56 PolarHBondContact O-N 2.82Å; D53-K56 PolarHBondContact OD1-N 2.66Å; D53-K56 VanDerWaalsContact OD1-N 3.09Å; D53-K56 WeakPolarHBondContact OD2-CD 2.98Å; D53-K56 VanDerWaalsContact OD2-CE 3.22Å; D53-K56 WeakPolarHBondContact OD2-CE 3.47Å; D53-K56 WeakPolarHBondContact OD2-CG 3.31Å; D53-K56 IonicContact OD2-NZ 3.53Å; D53-K56 PolarHBondContact OD2-NZ 2.83Å; D53-N57 PolarHBondContact O-N 2.99Å; D53-T58 PolarHBondContact N-O 2.85Å; D53-T58 PolarHBondContact O-N 2.94Å; D53-Y60 HydrophobicContact CB-CE2 3.83Å
54N97.7Very high95.5Very high59 Ų5958.9 Ų58.932%0.31630%0.303SS..THydrogen-bonded Turntrans-71.5-28.6-178.5-72.3-16.9000112.4F9 P33 R52 K56 N57F9-N54 WeakPolarHBondContact CE1-OD1 3.45Å; P33-N54 PolarHBondContact O-ND2 2.78Å; R52-N54 PolarHBondContact NE-OD1 2.85Å; R52-N54 PolarHBondContact NH2-OD1 3.19Å; N54-K56 VanDerWaalsContact C-N 3.26Å; N54-K56 PolarHBondContact O-N 3.44Å; N54-N57 PolarHBondContact O-N 3.04Å; N54-N57 PolarHBondContact O-OD1 3.07Å
55A96.8Very high95.3Very high97 Ų9763.9 Ų63.980%0.80233%0.325SS*.THydrogen-bonded Turntrans-69.8-28.9176.800000111.5D53D53-A55 VanDerWaalsContact C-N 3.34Å; D53-A55 WeakPolarHBondContact OD1-CB 3.33Å; D53-A55 PolarHBondContact OD1-N 3.1Å
56K97.6Very high95.4Very high131 Ų13161.4 Ų61.457%0.5732%0.321SS*.THydrogen-bonded Turntrans-99.62.5177.3-61.9-178.5-167.4152.80114D53 N54 T58D53-K56 HydrophobicContact CB-CB 4.23Å; D53-K56 PolarHBondContact O-N 2.82Å; D53-K56 PolarHBondContact OD1-N 2.66Å; D53-K56 VanDerWaalsContact OD1-N 3.09Å; D53-K56 WeakPolarHBondContact OD2-CD 2.98Å; D53-K56 VanDerWaalsContact OD2-CE 3.22Å; D53-K56 WeakPolarHBondContact OD2-CE 3.47Å; D53-K56 WeakPolarHBondContact OD2-CG 3.31Å; D53-K56 IonicContact OD2-NZ 3.53Å; D53-K56 PolarHBondContact OD2-NZ 2.83Å; N54-K56 VanDerWaalsContact C-N 3.26Å; N54-K56 PolarHBondContact O-N 3.44Å; K56-T58 PolarHBondContact O-N 2.87Å; K56-T58 VanDerWaalsContact O-N 3.1Å; K56-T58 PolarHBondContact O-OG1 2.91Å
57N97.5Very high95.4Very high65 Ų6559 Ų5935%0.34831%0.305SS..THydrogen-bonded Turntrans47.338.4-171.6-61.5-39.5000113A4 F9 D53 N54A4-N57 PolarHBondContact N-O 3.29Å; F9-N57 HydrophobicContact CB-CB 3.91Å; F9-N57 WeakPolarHBondContact CB-OD1 3.19Å; F9-N57 HydrophobicContact CD1-CB 4.37Å; F9-N57 HydrophobicContact CG-CB 4.15Å; D53-N57 PolarHBondContact O-N 2.99Å; N54-N57 PolarHBondContact O-N 3.04Å; N54-N57 PolarHBondContact O-OD1 3.07Å
58T98.3Very high95.4Very high15 Ų1560.4 Ų60.49%0.09232%0.319CS..EExtended strand (participates in β ladder)trans-121.9130.7-168.9-59.80000111.7C2 R52 D53 K56 Y60C2-T58 CarbonylContact O-C 3.54Å; C2-T58 WeakPolarHBondContact O-CA 3.4Å; R52-T58 CarbonylContact C-O 3.58Å; R52-T58 WeakPolarHBondContact CA-O 3.44Å; D53-T58 PolarHBondContact N-O 2.85Å; D53-T58 PolarHBondContact O-N 2.94Å; K56-T58 PolarHBondContact O-N 2.87Å; K56-T58 VanDerWaalsContact O-N 3.1Å; K56-T58 PolarHBondContact O-OG1 2.91Å; T58-Y60 HydrophobicContact CG2-CD1 4.36Å; T58-Y60 HydrophobicContact CG2-CD2 4.31Å; T58-Y60 HydrophobicContact CG2-CE1 3.74Å; T58-Y60 HydrophobicContact CG2-CE2 3.68Å; T58-Y60 WeakPolarHBondContact CG2-OH 3.48Å
59L98.5Very high95.2Very high0 Ų066.3 Ų66.30%035%0.347CS..EExtended strand (participates in β ladder)trans-97.3141.4170.9-170.671.5000110.4S1 C2 F9 M14 W16 I31 I50 R52 C76S1-L59 CarbonylContact C-O 3.59Å; S1-L59 WeakPolarHBondContact CA-O 3.2Å; C2-L59 HydrophobicContact CB-CB 4.49Å; C2-L59 PolarHBondContact N-O 3.27Å; C2-L59 PolarHBondContact O-N 3.15Å; F9-L59 HydrophobicContact CE2-CB 4.22Å; F9-L59 HydrophobicContact CZ-CB 4.15Å; M14-L59 HydrophobicContact CB-CD1 3.8Å; M14-L59 HydrophobicContact CB-CD2 3.9Å; M14-L59 HydrophobicContact CB-CG 4.37Å; W16-L59 HydrophobicContact CD2-CD2 4.24Å; W16-L59 HydrophobicContact CG-CD2 4.23Å; W16-L59 HydrophobicContact CZ2-CD2 4.14Å; W16-L59 HydrophobicContact CZ2-CG 4.26Å; W16-L59 VanDerWaalsContact NE1-CG 3.3Å; I31-L59 HydrophobicContact CG2-CD1 3.48Å; I31-L59 VanDerWaalsContact CG2-CD1 3.48Å; I50-L59 HydrophobicContact CG2-CD1 4.08Å; R52-L59 HydrophobicContact CB-CD1 4.15Å; L59-C76 HydrophobicContact CD2-CB 4.08Å
60Y98.4Very high95Very high75 Ų7562.8 Ų62.829%0.29433%0.329SS..EExtended strand (participates in β ladder)trans-122.3147.7178.9-58.1-88.2000110.7W16 S51 D53 T58W16-Y60 PolarHBondContact NE1-O 3.05Å; W16-Y60 VanDerWaalsContact NE1-O 3.1Å; S51-Y60 PolarHBondContact N-O 3.1Å; S51-Y60 PolarHBondContact O-N 3.39Å; S51-Y60 WeakPolarHBondContact OG-CB 3.36Å; D53-Y60 HydrophobicContact CB-CE2 3.83Å; T58-Y60 HydrophobicContact CG2-CD1 4.36Å; T58-Y60 HydrophobicContact CG2-CD2 4.31Å; T58-Y60 HydrophobicContact CG2-CE1 3.74Å; T58-Y60 HydrophobicContact CG2-CE2 3.68Å; T58-Y60 WeakPolarHBondContact CG2-OH 3.48Å
61L97.8Very high94.9Very high31 Ų3164.2 Ų64.216%0.16234%0.338CS..EExtended strand (participates in β ladder)trans-130.9114.4170.4-172.468.5000106W16 I28 F48 I50 Y74W16-L61 HydrophobicContact CB-CD1 4.2Å; W16-L61 HydrophobicContact CB-CD2 4.37Å; W16-L61 HydrophobicContact CD2-CB 3.84Å; W16-L61 HydrophobicContact CD2-CD1 4.46Å; W16-L61 HydrophobicContact CD2-CD2 3.99Å; W16-L61 HydrophobicContact CD2-CG 4.34Å; W16-L61 HydrophobicContact CE3-CB 4.45Å; W16-L61 HydrophobicContact CE3-CD2 4.12Å; W16-L61 HydrophobicContact CG-CB 4.12Å; W16-L61 HydrophobicContact CG-CD1 3.9Å; W16-L61 HydrophobicContact CG-CD2 4.1Å; W16-L61 HydrophobicContact CG-CG 4.28Å; W16-L61 HydrophobicContact CZ2-CB 3.96Å; I28-L61 HydrophobicContact CD1-CD2 3.9Å; I28-L61 HydrophobicContact CG2-CD1 4.21Å; F48-L61 HydrophobicContact CB-CD1 3.81Å; F48-L61 HydrophobicContact CD1-CD1 3.9Å; F48-L61 HydrophobicContact CD1-CD2 3.86Å; F48-L61 HydrophobicContact CD1-CG 3.86Å; F48-L61 HydrophobicContact CE1-CD2 4.24Å; F48-L61 HydrophobicContact CG-CD1 4.18Å; I50-L61 HydrophobicContact CG1-CD1 3.77Å; L61-Y74 HydrophobicContact CD2-CD1 3.61Å; L61-Y74 HydrophobicContact CD2-CE1 3.93Å
62Q96.8Very high94.9Very high116 Ų11662 Ų6254%0.54232%0.322SS..EExtended strand (participates in β ladder)trans-100.9124.6173.6174.6177.8-1100108.3F48 I49F48-Q62 CarbonylContact C-O 3.56Å; F48-Q62 WeakPolarHBondContact CA-O 3.46Å; I49-Q62 HydrophobicContact CB-CB 4.23Å; I49-Q62 PolarHBondContact N-O 3.02Å; I49-Q62 PolarHBondContact O-N 2.78Å
63M94.1Very high94.9Very high48 Ų4863.9 Ų63.924%0.23633%0.334CS..EExtended strand (participates in β ladder)trans-90.1119.2175.8-55.8176.268.900107.7F48 V66 D70 Y74 V94F48-M63 HydrophobicContact CD1-CG 3.9Å; F48-M63 HydrophobicContact CE1-CB 4.45Å; F48-M63 HydrophobicContact CE1-CE 3.9Å; F48-M63 HydrophobicContact CE1-CG 3.69Å; F48-M63 HydrophobicContact CE1-SD 4.34Å; F48-M63 HydrophobicContact CZ-CE 4.37Å; M63-V66 HydrophobicContact CB-CG2 4.06Å; M63-D70 HydrophobicContact CE-CB 3.58Å; M63-Y74 WeakPolarHBondContact CE-OH 3.22Å; M63-V94 HydrophobicContact SD-CG1 4.49Å
64T90.2Very high94.9Very high63 Ų6362.2 Ų62.239%0.38732%0.324SS..SBendtrans-88-37.4-173.958.10000112.1E46 E47 I49E46-T64 PolarHBondContact O-OG1 3.29Å; E47-T64 WeakPolarHBondContact CA-OG1 3.36Å; E47-T64 PolarHBondContact O-N 2.97Å; E47-T64 PolarHBondContact O-OG1 3.12Å; E47-T64 VanDerWaalsContact O-OG1 3.06Å; I49-T64 HydrophobicContact CD1-CG2 3.53Å; I49-T64 HydrophobicContact CG1-CG2 3.74Å
65K85.3Confident94.9Very high110 Ų11061.1 Ų61.148%0.47832%0.316SS..SBendtrans-126.4117.3175-64.9175.7-176.4169.90106.6
66V88.3Confident94.9Very high87 Ų8757 Ų5753%0.52728%0.281SS..  trans-100.1119-179.8-176.80000107.9M63 V96M63-V66 HydrophobicContact CB-CG2 4.06Å; V66-V96 HydrophobicContact CG1-CB 4.21Å; V66-V96 HydrophobicContact CG1-CG1 3.71Å; V66-V96 HydrophobicContact CG1-CG2 3.4Å; V66-V96 VanDerWaalsContact CG1-CG2 3.4Å
67R91.4Very high94.8Very high107 Ų10750.9 Ų50.940%0.40426%0.255SS..  trans-129.2166.6178.5-46.6-176.4-154.2148.425.3110.8E47 E69 D70 V96E47-R67 IonicContact OE1-CZ 3.41Å; E47-R67 IonicContact OE1-NH1 3.31Å; E47-R67 IonicContact OE1-NH2 3.62Å; E47-R67 PolarHBondContact OE1-NH2 2.98Å; R67-E69 WeakPolarHBondContact CB-OE2 3.4Å; R67-E69 PolarHBondContact O-N 3.3Å; R67-E69 VanDerWaalsContact O-N 3.12Å; R67-D70 PolarHBondContact N-OD2 2.83Å; R67-D70 WeakPolarHBondContact O-CB 3.18Å; R67-D70 PolarHBondContact O-N 3.09Å; R67-V96 WeakPolarHBondContact O-CB 3.25Å; R67-V96 WeakPolarHBondContact O-CG1 3.23Å
68S91.6Very high94.7Very high63 Ų6348.8 Ų48.844%0.44124%0.242SC..G310 helixtrans-56-31.5-179.262.80000113D70 T71S68-D70 PolarHBondContact O-N 3.05Å; S68-T71 WeakPolarHBondContact O-CB 3.26Å; S68-T71 PolarHBondContact O-N 2.8Å; S68-T71 PolarHBondContact O-OG1 3.04Å
69E90.3Very high94.1Very high128 Ų12849.1 Ų49.160%0.59825%0.245SC*.G310 helixtrans-67.3-17.6178.2-59.783.7172.800113.3R67 T71R67-E69 WeakPolarHBondContact CB-OE2 3.4Å; R67-E69 PolarHBondContact O-N 3.3Å; R67-E69 VanDerWaalsContact O-N 3.12Å; E69-T71 PolarHBondContact O-N 2.85Å
70D92.7Very high93.3Very high2 Ų257.7 Ų57.71%0.01128%0.277CS..G310 helixtrans-83.12.1175.6-62.6-50.8000113R18 M63 R67 S68 A72 Y74 V96R18-D70 IonicContact NH1-OD1 2.96Å; R18-D70 PolarHBondContact NH1-OD1 3.09Å; M63-D70 HydrophobicContact CE-CB 3.58Å; R67-D70 PolarHBondContact N-OD2 2.83Å; R67-D70 WeakPolarHBondContact O-CB 3.18Å; R67-D70 PolarHBondContact O-N 3.09Å; S68-D70 PolarHBondContact O-N 3.05Å; D70-A72 PolarHBondContact O-N 2.81Å; D70-Y74 WeakPolarHBondContact O-CE2 3.39Å; D70-Y74 PolarHBondContact O-OH 2.75Å; D70-V96 HydrophobicContact CB-CG2 4.43Å
71T96Very high92.1Very high33 Ų3357 Ų5720%0.20229%0.293CS..  trans-64.6107.6171.5-64.40000109.9P21 S68 E69 V94 T95 V96P21-T71 WeakPolarHBondContact CD-O 3.34Å; P21-T71 HydrophobicContact CG-CG2 4.44Å; S68-T71 WeakPolarHBondContact O-CB 3.26Å; S68-T71 PolarHBondContact O-N 2.8Å; S68-T71 PolarHBondContact O-OG1 3.04Å; E69-T71 PolarHBondContact O-N 2.85Å; T71-V94 WeakPolarHBondContact CA-O 3.28Å; T71-T95 HydrophobicContact CG2-CG2 4.35Å; T71-V96 PolarHBondContact OG1-N 3.01Å; T71-V96 PolarHBondContact OG1-O 3.14Å
72A97Very high90.7Very high4 Ų462.1 Ų62.13%0.03332%0.32CS..EExtended strand (participates in β ladder)trans-161.7166.5-174.900000112.3R18 Q19 A20 D70 Y74 V94R18-A72 HydrophobicContact CB-CB 4.08Å; Q19-A72 WeakPolarHBondContact O-CA 3.16Å; Q19-A72 WeakPolarHBondContact O-CB 3.3Å; A20-A72 HydrophobicContact CB-CB 4.49Å; D70-A72 PolarHBondContact O-N 2.81Å; A72-Y74 HydrophobicContact CB-CD2 4.23Å; A72-Y74 HydrophobicContact CB-CE2 3.71Å; A72-Y74 WeakPolarHBondContact O-CD2 3.31Å; A72-V94 PolarHBondContact N-O 2.96Å; A72-V94 PolarHBondContact O-N 2.59Å
73L98Very high89.2Confident64 Ų6467.3 Ų67.334%0.33534%0.337SS..EExtended strand (participates in β ladder)trans-84129.3159.4-75.7163.8000109.3R18 Q19 Y75 T92R18-L73 CarbonylContact C-O 3.57Å; R18-L73 WeakPolarHBondContact CA-O 3.5Å; Q19-L73 HydrophobicContact CB-CB 4.47Å; Q19-L73 PolarHBondContact N-O 3.09Å; Q19-L73 PolarHBondContact O-N 3.08Å; L73-Y75 HydrophobicContact CB-CE2 3.63Å; L73-Y75 WeakPolarHBondContact CD1-OH 3.16Å; L73-T92 CarbonylContact C-O 3.49Å; L73-T92 WeakPolarHBondContact CA-O 3.49Å
74Y98.1Very high88.4Confident8 Ų867.6 Ų67.63%0.03135%0.346CS..EExtended strand (participates in β ladder)trans-111.5127.3179.8-71.9-100.2000110.7R18 I28 F48 L61 M63 D70 A72 G91 T92 V94R18-Y74 HydrophobicContact CB-CD1 3.88Å; R18-Y74 HydrophobicContact CB-CE1 3.84Å; R18-Y74 HydrophobicContact CB-CG 4.32Å; I28-Y74 HydrophobicContact CD1-CD1 3.75Å; I28-Y74 HydrophobicContact CD1-CE1 3.77Å; F48-Y74 AromaticContact CE1-CE1 3.71Å; F48-Y74 HydrophobicContact CE1-CE1 3.71Å; F48-Y74 HydrophobicContact CZ-CE1 4.12Å; L61-Y74 HydrophobicContact CD2-CD1 3.61Å; L61-Y74 HydrophobicContact CD2-CE1 3.93Å; M63-Y74 WeakPolarHBondContact CE-OH 3.22Å; D70-Y74 WeakPolarHBondContact O-CE2 3.39Å; D70-Y74 PolarHBondContact O-OH 2.75Å; A72-Y74 HydrophobicContact CB-CD2 4.23Å; A72-Y74 HydrophobicContact CB-CE2 3.71Å; A72-Y74 WeakPolarHBondContact O-CD2 3.31Å; Y74-G91 CarbonylContact O-C 3.54Å; Y74-G91 VanDerWaalsContact O-CA 3.25Å; Y74-G91 WeakPolarHBondContact O-CA 3.22Å; Y74-T92 PolarHBondContact N-O 2.73Å; Y74-T92 PolarHBondContact O-N 3.13Å; Y74-V94 HydrophobicContact CD2-CB 3.97Å; Y74-V94 HydrophobicContact CD2-CG2 3.7Å; Y74-V94 HydrophobicContact CE2-CB 3.81Å; Y74-V94 HydrophobicContact CE2-CG2 3.97Å
75Y98.1Very high88.2Confident36 Ų3667 Ų6714%0.14134%0.34CS..EExtended strand (participates in β ladder)trans-120.9135-177.2-52.1-91.1000110W16 V17 Q19 L25 L73 W88 G91W16-Y75 WeakPolarHBondContact CA-O 3.41Å; W16-Y75 VanDerWaalsContact CE3-C 3.44Å; V17-Y75 PolarHBondContact N-O 3.27Å; V17-Y75 PolarHBondContact O-N 3.19Å; Q19-Y75 HydrophobicContact CB-CE2 4.06Å; Q19-Y75 PolarHBondContact OE1-OH 3.44Å; L25-Y75 HydrophobicContact CD2-CD2 4.46Å; L25-Y75 HydrophobicContact CD2-CE2 4.21Å; L73-Y75 HydrophobicContact CB-CE2 3.63Å; L73-Y75 WeakPolarHBondContact CD1-OH 3.16Å; Y75-W88 HydrophobicContact CG-CE3 4.2Å; Y75-W88 HydrophobicContact CG-CZ3 4.31Å; Y75-G91 VanDerWaalsContact CE1-CA 3.48Å
76C97.3Very high88.4Confident10 Ų1064.3 Ų64.37%0.06833%0.331CS..EExtended strand (participates in β ladder)trans-87.4147.6158.855.80000109C2 S15 W16 L59 G89C2-C76 HydrophobicContact CB-CB 3.35Å; C2-C76 WeakPolarHBondContact CB-SG 3.31Å; C2-C76 WeakPolarHBondContact SG-CB 3.48Å; C2-C76 CovalentContact SG-SG 2.01Å; C2-C76 PolarHBondContact SG-SG 3.38Å; S15-C76 CarbonylContact O-C 3.59Å; S15-C76 WeakPolarHBondContact O-CA 3.43Å; W16-C76 HydrophobicContact CE3-CB 4.3Å; W16-C76 HydrophobicContact CH2-CB 4.06Å; W16-C76 HydrophobicContact CZ2-CB 4.29Å; W16-C76 HydrophobicContact CZ3-CB 4.07Å; L59-C76 HydrophobicContact CD2-CB 4.08Å; C76-G89 PolarHBondContact O-N 3.04Å
77A96.1Very high88.5Confident3 Ų365.5 Ų65.53%0.02533%0.327CS..EExtended strand (participates in β ladder)trans-148.8157.5178.400000112.2M14 S15 M85 Y87 W88M14-A77 WeakPolarHBondContact CE-O 3.34Å; S15-A77 PolarHBondContact N-O 3.31Å; S15-A77 PolarHBondContact O-N 3.09Å; A77-M85 HydrophobicContact CB-CB 4.26Å; A77-M85 HydrophobicContact CB-CE 4.2Å; A77-M85 HydrophobicContact CB-CG 4.12Å; A77-M85 HydrophobicContact CB-SD 3.27Å; A77-M85 WeakPolarHBondContact CB-SD 3.22Å; A77-Y87 CarbonylContact C-O 3.39Å; A77-Y87 WeakPolarHBondContact CA-O 3.34Å; A77-Y87 WeakPolarHBondContact CB-O 3.46Å; A77-W88 HydrophobicContact CB-CD2 4Å; A77-W88 HydrophobicContact CB-CE3 4.02Å; A77-W88 HydrophobicContact CB-CG 4.46Å; A77-W88 HydrophobicContact CB-CZ3 4.32Å
78R94.6Very high88.7Confident21 Ų2165.6 Ų65.68%0.07933%0.327CS..EExtended strand (participates in β ladder)trans-103123.5172.9-169.3-176.979.5173.515.3109.8F7 Y12 M14 M85 D86 Y87F7-R78 HydrophobicContact CE2-CG 4.37Å; F7-R78 HydrophobicContact CZ-CB 4.41Å; F7-R78 HydrophobicContact CZ-CG 4.49Å; Y12-R78 HydrophobicContact CD1-CG 4.41Å; Y12-R78 HydrophobicContact CG-CG 4.23Å; M14-R78 HydrophobicContact CE-CB 4.48Å; M14-R78 HydrophobicContact SD-CB 4.16Å; M14-R78 HydrophobicContact SD-CG 4.14Å; R78-M85 VanDerWaalsContact O-CA 3.28Å; R78-M85 WeakPolarHBondContact O-CA 3.22Å; R78-D86 IonicContact CZ-OD1 2.8Å; R78-D86 IonicContact CZ-OD2 3.59Å; R78-D86 IonicContact NE-OD1 2.66Å; R78-D86 PolarHBondContact NE-OD1 2.96Å; R78-D86 IonicContact NE-OD2 3.44Å; R78-D86 VanDerWaalsContact NH2-CG 3.34Å; R78-D86 IonicContact NH2-OD1 3.97Å; R78-D86 PolarHBondContact NH2-OD1 2.62Å; R78-D86 IonicContact NH2-OD2 2.93Å; R78-D86 PolarHBondContact NH2-OD2 3.22Å; R78-D86 PolarHBondContact O-N 3.19Å; R78-D86 VanDerWaalsContact O-N 3.08Å; R78-Y87 HydrophobicContact CB-CD2 4.48Å; R78-Y87 PolarHBondContact N-O 3.01Å; R78-Y87 VanDerWaalsContact NE-CD2 3.34Å
79P86.2Confident88.9Confident22 Ų2263.8 Ų63.814%0.14332%0.318CS..EExtended strand (participates in β ladder)trans-68.3144.1170.7-20.434.4000112.4W13 S15W13-P79 HydrophobicContact CB-CG 4.12Å; W13-P79 WeakPolarHBondContact O-CD 3.44Å; S15-P79 VanDerWaalsContact OG-CG 3.31Å; S15-P79 WeakPolarHBondContact OG-CG 3.16Å
80R80.8Confident89.2Confident181 Ų18166.8 Ų66.868%0.68333%0.332SS*.EExtended strand (participates in β ladder)trans-119.385.5168.3-169.6-179.3173.5-172.4-1109A84 D86R80-A84 PolarHBondContact N-O 2.95Å; R80-D86 HydrophobicContact CB-CB 3.83Å; R80-D86 WeakPolarHBondContact CD-OD2 3.12Å; R80-D86 HydrophobicContact CG-CB 4.33Å
81G74.1Confident89.3Confident60 Ų6068.1 Ų68.162%0.61935%0.346SS*.THydrogen-bonded Turntrans71.3-154.3-174.500000112.4Y83G81-Y83 PolarHBondContact O-N 2.97Å
82N69Low89.4Confident139 Ų13970.7 Ų70.774%0.74336%0.362SS*.THydrogen-bonded Turntrans-77.6-18.2-162.9-68.7-8.6000116.1
83Y64.8Low89.4Confident225 Ų22574.4 Ų74.488%0.88239%0.388SS*.THydrogen-bonded Turntrans-144.91.5-169.6-55.4-69.3000116.2G81G81-Y83 PolarHBondContact O-N 2.97Å
84A77.8Confident89.3Confident54 Ų5473.3 Ų73.345%0.44638%0.384SS..EExtended strand (participates in β ladder)trans-125147.4-17700000110.6R80R80-A84 PolarHBondContact N-O 2.95Å
85M85.9Confident89.2Confident50 Ų5078.1 Ų78.125%0.24641%0.414CS..EExtended strand (participates in β ladder)trans-112.8127169.8-69.3180172.900108.3S15 V17 A77 R78 W88S15-M85 VanDerWaalsContact CB-CE 3.5Å; V17-M85 HydrophobicContact CG2-CE 3.73Å; V17-M85 HydrophobicContact CG2-SD 3.91Å; A77-M85 HydrophobicContact CB-CB 4.26Å; A77-M85 HydrophobicContact CB-CE 4.2Å; A77-M85 HydrophobicContact CB-CG 4.12Å; A77-M85 HydrophobicContact CB-SD 3.27Å; A77-M85 WeakPolarHBondContact CB-SD 3.22Å; R78-M85 VanDerWaalsContact O-CA 3.28Å; R78-M85 WeakPolarHBondContact O-CA 3.22Å; M85-W88 HydrophobicContact CB-CZ2 3.75Å; M85-W88 HydrophobicContact CG-CZ2 4.09Å; M85-W88 HydrophobicContact SD-CH2 3.52Å; M85-W88 VanDerWaalsContact SD-CH2 3.52Å; M85-W88 HydrophobicContact SD-CZ2 3.32Å; M85-W88 WeakPolarHBondContact SD-CZ2 3.04Å; M85-W88 HydrophobicContact SD-CZ3 4.28Å
86D87.9Confident89Confident54 Ų5477.7 Ų77.729%0.28942%0.415SS..EExtended strand (participates in β ladder)trans-103.2-15.7-175.662.9-11.7000114R78 R80R78-D86 IonicContact CZ-OD1 2.8Å; R78-D86 IonicContact CZ-OD2 3.59Å; R78-D86 IonicContact NE-OD1 2.66Å; R78-D86 PolarHBondContact NE-OD1 2.96Å; R78-D86 IonicContact NE-OD2 3.44Å; R78-D86 VanDerWaalsContact NH2-CG 3.34Å; R78-D86 IonicContact NH2-OD1 3.97Å; R78-D86 PolarHBondContact NH2-OD1 2.62Å; R78-D86 IonicContact NH2-OD2 2.93Å; R78-D86 PolarHBondContact NH2-OD2 3.22Å; R78-D86 PolarHBondContact O-N 3.19Å; R78-D86 VanDerWaalsContact O-N 3.08Å; R80-D86 HydrophobicContact CB-CB 3.83Å; R80-D86 WeakPolarHBondContact CD-OD2 3.12Å; R80-D86 HydrophobicContact CG-CB 4.33Å
87Y91.5Very high88.6Confident112 Ų11282.4 Ų82.444%0.43945%0.449SS..EExtended strand (participates in β ladder)trans-129.4135.4170.7-69.3-101.3000110.4F7 A77 R78F7-Y87 HydrophobicContact CD1-CD1 4.48Å; F7-Y87 HydrophobicContact CE1-CG 4.44Å; A77-Y87 CarbonylContact C-O 3.39Å; A77-Y87 WeakPolarHBondContact CA-O 3.34Å; A77-Y87 WeakPolarHBondContact CB-O 3.46Å; R78-Y87 HydrophobicContact CB-CD2 4.48Å; R78-Y87 PolarHBondContact N-O 3.01Å; R78-Y87 VanDerWaalsContact NE-CD2 3.34Å
88W95.5Very high87.8Confident109 Ų10990.8 Ų90.841%0.41351%0.507SS..EExtended strand (participates in β ladder)trans-127.2136.6177-71.281.8000110.1V17 L25 Y75 A77 M85V17-W88 HydrophobicContact CB-CH2 4.15Å; V17-W88 HydrophobicContact CB-CZ3 3.86Å; V17-W88 HydrophobicContact CG1-CH2 4.05Å; V17-W88 HydrophobicContact CG1-CZ3 4.01Å; V17-W88 HydrophobicContact CG2-CH2 3.85Å; V17-W88 HydrophobicContact CG2-CZ3 3.92Å; L25-W88 HydrophobicContact CD1-CH2 3.83Å; L25-W88 HydrophobicContact CD1-CZ2 4.39Å; L25-W88 HydrophobicContact CD1-CZ3 4.37Å; Y75-W88 HydrophobicContact CG-CE3 4.2Å; Y75-W88 HydrophobicContact CG-CZ3 4.31Å; A77-W88 HydrophobicContact CB-CD2 4Å; A77-W88 HydrophobicContact CB-CE3 4.02Å; A77-W88 HydrophobicContact CB-CG 4.46Å; A77-W88 HydrophobicContact CB-CZ3 4.32Å; M85-W88 HydrophobicContact CB-CZ2 3.75Å; M85-W88 HydrophobicContact CG-CZ2 4.09Å; M85-W88 HydrophobicContact SD-CH2 3.52Å; M85-W88 VanDerWaalsContact SD-CH2 3.52Å; M85-W88 HydrophobicContact SD-CZ2 3.32Å; M85-W88 WeakPolarHBondContact SD-CZ2 3.04Å; M85-W88 HydrophobicContact SD-CZ3 4.28Å
89G95.8Very high87.4Confident25 Ų2594.3 Ų94.326%0.25853%0.528SS..  trans-67.6161.5163.700000110.9C76 G91C76-G89 PolarHBondContact O-N 3.04Å; G89-G91 PolarHBondContact O-N 3.4Å; G89-G91 VanDerWaalsContact O-N 3.09Å
90Q95.5Very high87.5Confident190 Ų19098.1 Ų98.189%0.88855%0.548SS*.  trans-64-14.6178.9-64.4-62.1-47.800113.7
91G96.3Very high87.9Confident30 Ų3093.4 Ų93.431%0.30954%0.541SS..  trans86.5153-174.300000112.2Y74 Y75 G89Y74-G91 CarbonylContact O-C 3.54Å; Y74-G91 VanDerWaalsContact O-CA 3.25Å; Y74-G91 WeakPolarHBondContact O-CA 3.22Å; Y75-G91 VanDerWaalsContact CE1-CA 3.48Å; G89-G91 PolarHBondContact O-N 3.4Å; G89-G91 VanDerWaalsContact O-N 3.09Å
92T97.7Very high88.7Confident88 Ų8895.4 Ų95.454%0.5454%0.536SS..EExtended strand (participates in β ladder)trans-129.9135169.9-142.80000109.5L73 Y74 V94L73-T92 CarbonylContact C-O 3.49Å; L73-T92 WeakPolarHBondContact CA-O 3.49Å; Y74-T92 PolarHBondContact N-O 2.73Å; Y74-T92 PolarHBondContact O-N 3.13Å; T92-V94 HydrophobicContact CG2-CG2 4.14Å
93S97.1Very high89.9Confident82 Ų8292.7 Ų92.757%0.57352%0.523SS*.EExtended strand (participates in β ladder)trans-82.2128.4175.8-176.10000109.6
94V96.1Very high91.6Very high40 Ų4083.9 Ų83.924%0.24250%0.499CS..EExtended strand (participates in β ladder)trans-115.1126168.1-179.80000106.7M63 T71 A72 Y74 T92 V96M63-V94 HydrophobicContact SD-CG1 4.49Å; T71-V94 WeakPolarHBondContact CA-O 3.28Å; A72-V94 PolarHBondContact N-O 2.96Å; A72-V94 PolarHBondContact O-N 2.59Å; Y74-V94 HydrophobicContact CD2-CB 3.97Å; Y74-V94 HydrophobicContact CD2-CG2 3.7Å; Y74-V94 HydrophobicContact CE2-CB 3.81Å; Y74-V94 HydrophobicContact CE2-CG2 3.97Å; T92-V94 HydrophobicContact CG2-CG2 4.14Å; V94-V96 HydrophobicContact CG1-CG2 4.25Å
95T95.8Very high92.6Very high109 Ų10986 Ų8667%0.66950%0.503SS*.  trans-118.3128.3176-58.10000108.6T71T71-T95 HydrophobicContact CG2-CG2 4.35Å
96V93Very high93.1Very high28 Ų2888.8 Ų88.817%0.1752%0.523CS..  trans-120.4118.4178.5-175.40000108.1V66 R67 D70 T71 V94V66-V96 HydrophobicContact CG1-CB 4.21Å; V66-V96 HydrophobicContact CG1-CG1 3.71Å; V66-V96 HydrophobicContact CG1-CG2 3.4Å; V66-V96 VanDerWaalsContact CG1-CG2 3.4Å; R67-V96 WeakPolarHBondContact O-CB 3.25Å; R67-V96 WeakPolarHBondContact O-CG1 3.23Å; D70-V96 HydrophobicContact CB-CG2 4.43Å; T71-V96 PolarHBondContact OG1-N 3.01Å; T71-V96 PolarHBondContact OG1-O 3.14Å; V94-V96 HydrophobicContact CG1-CG2 4.25Å
97S88.5Confident93.5Very high109 Ų10991.7 Ų91.776%0.76254%0.542SS*.  trans-100.6148.3171.856.90000110.5
98S79.4Confident93.7Very high178 Ų17889.8 Ų89.8100%1.24555%0.552SS**  trans-69.90171.858.50000113

Retrieved 98 of 98 residues in 24.5 ms (Link to these results)

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