X5J4F4_MOUSE Loading...

IgM heavy chain VDJ region

AlphaFold DB , UniProt , Accession X5J4F4, Species MOUSE (Mus musculus, Mouse), Gene n/a, Length 105 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
1S96.4Very high92.6Very high107 Ų10767.5 Ų67.575%0.74843%0.433SS*.  0164.5052.20000109A59 Y60S1-A59 CarbonylContact C-O 3.47Å; S1-A59 WeakPolarHBondContact CA-O 3.44Å; S1-Y60 VanDerWaalsContact CB-CD1 3.42Å; S1-Y60 VanDerWaalsContact CB-CE1 3.44Å
2C96.4Very high92.3Very high16 Ų1666.5 Ų66.511%0.10842%0.416CS..EExtended strand (participates in β ladder)trans-141.8111.4177.8-178.90000109.1W16 T58 A59 C76C2-W16 HydrophobicContact CB-CH2 3.81Å; C2-W16 HydrophobicContact CB-CZ2 4.04Å; C2-T58 WeakPolarHBondContact O-CA 3.27Å; C2-A59 PolarHBondContact N-O 3.22Å; C2-A59 PolarHBondContact O-N 3.28Å; C2-C76 HydrophobicContact CB-CB 3.39Å; C2-C76 WeakPolarHBondContact CB-SG 3.44Å; C2-C76 WeakPolarHBondContact SG-CB 3.48Å; C2-C76 CovalentContact SG-SG 2.03Å; C2-C76 PolarHBondContact SG-SG 3Å
3K95.8Very high92.4Very high156 Ų15664.6 Ų64.668%0.67840%0.396SS*.EExtended strand (participates in β ladder)trans-93.8125.1-179.1-175.4175-177.8179.30109.8T58K3-T58 HydrophobicContact CB-CG2 4.46Å
4A92.9Very high92.5Very high11 Ų1160.3 Ų60.39%0.09137%0.369CS..  trans-76.2147.8175.600000111.4Y7 F9 S57A4-Y7 HydrophobicContact CB-CE1 3.94Å; A4-Y7 HydrophobicContact CB-CE2 4Å; A4-Y7 VanDerWaalsContact CB-CZ 3.47Å; A4-Y7 VanDerWaalsContact CB-OH 3.27Å; A4-Y7 WeakPolarHBondContact CB-OH 3.47Å; A4-F9 HydrophobicContact CB-CB 3.97Å; A4-F9 HydrophobicContact CB-CD2 3.42Å; A4-F9 VanDerWaalsContact CB-CD2 3.42Å; A4-F9 HydrophobicContact CB-CE2 4.18Å; A4-F9 HydrophobicContact CB-CG 3.95Å; A4-S57 PolarHBondContact N-O 2.86Å
5S90.7Very high92.8Very high103 Ų10357.2 Ų57.272%0.7235%0.349SS*.  trans-149146.6172.964.30000110Y7S5-Y7 WeakPolarHBondContact O-CD1 3.33Å; S5-Y7 WeakPolarHBondContact O-CE1 3.23Å; S5-Y7 PolarHBondContact O-N 3.01Å
6G89.3Confident93.1Very high90 Ų9054.4 Ų54.493%0.92833%0.33SS*.SBendtrans78.210.1175.800000116.2
7Y87.2Confident93.3Very high59 Ų5951.5 Ų51.523%0.23131%0.312CS..SBendtrans-156.8166175.263.3-87.9000112.3A4 S5 F9 Y12 M14 R78A4-Y7 HydrophobicContact CB-CE1 3.94Å; A4-Y7 HydrophobicContact CB-CE2 4Å; A4-Y7 VanDerWaalsContact CB-CZ 3.47Å; A4-Y7 VanDerWaalsContact CB-OH 3.27Å; A4-Y7 WeakPolarHBondContact CB-OH 3.47Å; S5-Y7 WeakPolarHBondContact O-CD1 3.33Å; S5-Y7 WeakPolarHBondContact O-CE1 3.23Å; S5-Y7 PolarHBondContact O-N 3.01Å; Y7-F9 HydrophobicContact CE2-CD2 4.49Å; Y7-F9 PolarHBondContact O-N 3.03Å; Y7-Y12 AromaticContact CD2-CD2 3.49Å; Y7-Y12 HydrophobicContact CD2-CD2 3.49Å; Y7-Y12 VanDerWaalsContact CD2-CD2 3.49Å; Y7-Y12 AromaticContact CD2-CE2 3.78Å; Y7-Y12 HydrophobicContact CD2-CE2 3.78Å; Y7-Y12 HydrophobicContact CD2-CG 4.48Å; Y7-Y12 AromaticContact CE2-CD2 3.91Å; Y7-Y12 HydrophobicContact CE2-CD2 3.91Å; Y7-Y12 HydrophobicContact CG-CD2 4.44Å; Y7-Y12 HydrophobicContact CG-CE2 4.37Å; Y7-M14 VanDerWaalsContact OH-CE 3.31Å; Y7-M14 WeakPolarHBondContact OH-CE 3.34Å; Y7-R78 HydrophobicContact CE2-CG 4.21Å
8T92.1Very high93.5Very high87 Ų8748.7 Ų48.753%0.53430%0.295SS..  trans-70.797.8173.7-53.80000110.1T10 S11 Y12T8-T10 PolarHBondContact O-N 2.78Å; T8-T10 VanDerWaalsContact O-N 3.1Å; T8-S11 WeakPolarHBondContact CG2-OG 3.27Å; T8-S11 WeakPolarHBondContact O-CB 3.44Å; T8-S11 PolarHBondContact O-N 2.93Å; T8-Y12 WeakPolarHBondContact O-CD2 3.04Å
9F92.9Very high93.7Very high8 Ų849.8 Ų49.84%0.03530%0.297CS..G310 helixtrans-52.6-35.5-174.6175.3-123.3000114.1A4 Y7 S11 M14 P33 V52 S57 A59A4-F9 HydrophobicContact CB-CB 3.97Å; A4-F9 HydrophobicContact CB-CD2 3.42Å; A4-F9 VanDerWaalsContact CB-CD2 3.42Å; A4-F9 HydrophobicContact CB-CE2 4.18Å; A4-F9 HydrophobicContact CB-CG 3.95Å; Y7-F9 HydrophobicContact CE2-CD2 4.49Å; Y7-F9 PolarHBondContact O-N 3.03Å; F9-S11 PolarHBondContact O-N 2.81Å; F9-M14 HydrophobicContact CE2-CE 4.2Å; F9-P33 HydrophobicContact CD1-CB 3.83Å; F9-P33 HydrophobicContact CD1-CG 4.32Å; F9-P33 HydrophobicContact CD2-CB 4.45Å; F9-P33 HydrophobicContact CD2-CG 4.06Å; F9-P33 HydrophobicContact CE1-CB 3.48Å; F9-P33 VanDerWaalsContact CE1-CB 3.48Å; F9-P33 HydrophobicContact CE1-CG 3.93Å; F9-P33 HydrophobicContact CE2-CB 4.13Å; F9-P33 HydrophobicContact CE2-CG 3.62Å; F9-P33 HydrophobicContact CG-CB 4.33Å; F9-P33 HydrophobicContact CG-CG 4.41Å; F9-P33 HydrophobicContact CZ-CB 3.64Å; F9-P33 HydrophobicContact CZ-CG 3.55Å; F9-P33 WeakPolarHBondContact O-CG 3.49Å; F9-V52 HydrophobicContact CE1-CB 4.47Å; F9-V52 HydrophobicContact CZ-CG1 4.17Å; F9-S57 VanDerWaalsContact CD1-CA 3.45Å; F9-A59 HydrophobicContact CE2-CB 4.33Å; F9-A59 HydrophobicContact CZ-CB 4.04Å
10T94Very high93.8Very high48 Ų4850 Ų5029%0.29429%0.292SS..G310 helixtrans-74.6-8-178.650.50000114.6T8 N34T8-T10 PolarHBondContact O-N 2.78Å; T8-T10 VanDerWaalsContact O-N 3.1Å; T10-N34 VanDerWaalsContact O-CB 3.31Å; T10-N34 WeakPolarHBondContact O-CB 3.17Å
11S91.1Very high93.7Very high57 Ų5753.3 Ų53.340%0.39932%0.315SS..G310 helixtrans-91.9-6-176.9-60.70000114.5T8 F9T8-S11 WeakPolarHBondContact CG2-OG 3.27Å; T8-S11 WeakPolarHBondContact O-CB 3.44Å; T8-S11 PolarHBondContact O-N 2.93Å; F9-S11 PolarHBondContact O-N 2.81Å
12Y89.3Confident93.6Very high56 Ų5652.7 Ų52.722%0.2233%0.326CS..SBendtrans-134.6149.1-170.2-58.8-83.8000112.3Y7 T8 P33 R78 D79 D80Y7-Y12 AromaticContact CD2-CD2 3.49Å; Y7-Y12 HydrophobicContact CD2-CD2 3.49Å; Y7-Y12 VanDerWaalsContact CD2-CD2 3.49Å; Y7-Y12 AromaticContact CD2-CE2 3.78Å; Y7-Y12 HydrophobicContact CD2-CE2 3.78Å; Y7-Y12 HydrophobicContact CD2-CG 4.48Å; Y7-Y12 AromaticContact CE2-CD2 3.91Å; Y7-Y12 HydrophobicContact CE2-CD2 3.91Å; Y7-Y12 HydrophobicContact CG-CD2 4.44Å; Y7-Y12 HydrophobicContact CG-CE2 4.37Å; T8-Y12 WeakPolarHBondContact O-CD2 3.04Å; Y12-P33 WeakPolarHBondContact O-CD 3.3Å; Y12-R78 HydrophobicContact CD1-CG 4.42Å; Y12-R78 HydrophobicContact CG-CG 4.01Å; Y12-D79 WeakPolarHBondContact CD1-O 3.44Å; Y12-D80 WeakPolarHBondContact CE1-OD1 3.49Å
13W92.6Very high93.5Very high42 Ų4256.9 Ų56.916%0.15934%0.344CS..  trans-71.3140.5169.6-70.993.5000111.1H15 M30 H32 S37 D79 Y81W13-H15 WeakPolarHBondContact CB-NE2 3.45Å; W13-M30 HydrophobicContact CD2-CE 3.49Å; W13-M30 VanDerWaalsContact CD2-CE 3.49Å; W13-M30 HydrophobicContact CD2-CG 4.44Å; W13-M30 HydrophobicContact CE3-CB 4.08Å; W13-M30 HydrophobicContact CE3-CE 3.4Å; W13-M30 HydrophobicContact CE3-CG 3.58Å; W13-M30 HydrophobicContact CE3-SD 4.16Å; W13-M30 HydrophobicContact CG-CE 4.11Å; W13-M30 HydrophobicContact CH2-CE 3.79Å; W13-M30 HydrophobicContact CZ2-CE 3.88Å; W13-M30 HydrophobicContact CZ3-CE 3.55Å; W13-M30 HydrophobicContact CZ3-CG 3.82Å; W13-H32 AromaticContact CD1-CD2 3.97Å; W13-H32 HydrophobicContact CD2-CB 3.68Å; W13-H32 AromaticContact CD2-CD2 3.95Å; W13-H32 AromaticContact CE2-CD2 3.8Å; W13-H32 HydrophobicContact CE3-CB 3.56Å; W13-H32 HydrophobicContact CH2-CB 3.6Å; W13-H32 HydrophobicContact CZ2-CB 3.7Å; W13-H32 HydrophobicContact CZ3-CB 3.54Å; W13-H32 VanDerWaalsContact CZ3-N 3.26Å; W13-H32 AromaticContact NE1-CD2 3.76Å; W13-S37 VanDerWaalsContact CZ3-O 3.22Å; W13-S37 WeakPolarHBondContact CZ3-O 3.15Å; W13-D79 HydrophobicContact CB-CB 4.39Å; W13-D79 PolarHBondContact O-N 3.16Å; W13-Y81 AromaticContact CD1-CE2 3.8Å; W13-Y81 AromaticContact NE1-CE2 3.83Å
14M94.9Very high93.4Very high4 Ų452 Ų522%0.0234%0.338CS..EExtended strand (participates in β ladder)trans-107.2116.2171.5-17358.96000109.4Y7 F9 M30 I31 A59 C76 A77Y7-M14 VanDerWaalsContact OH-CE 3.31Å; Y7-M14 WeakPolarHBondContact OH-CE 3.34Å; F9-M14 HydrophobicContact CE2-CE 4.2Å; M14-M30 CarbonylContact O-C 3.53Å; M14-M30 WeakPolarHBondContact O-CA 3.14Å; M14-I31 HydrophobicContact CB-CG2 4.22Å; M14-I31 PolarHBondContact N-O 2.62Å; M14-I31 PolarHBondContact O-N 2.96Å; M14-A59 HydrophobicContact CB-CB 4.14Å; M14-A59 HydrophobicContact CG-CB 3.63Å; M14-C76 HydrophobicContact SD-CB 3.82Å; M14-A77 VanDerWaalsContact SD-O 3.36Å
15H96.1Very high93.5Very high14 Ų1456.1 Ų56.17%0.06536%0.358CS..EExtended strand (participates in β ladder)trans-96.6149.4-179.6-64.3-106.8000110.6W13 W27 G29 M30 C76 A77 M88W13-H15 WeakPolarHBondContact CB-NE2 3.45Å; H15-W27 AromaticContact CG-NE1 3.97Å; H15-W27 AromaticContact ND1-CD1 3.96Å; H15-W27 AromaticContact ND1-NE1 3.2Å; H15-W27 PolarHBondContact ND1-NE1 3.05Å; H15-W27 VanDerWaalsContact ND1-NE1 3.2Å; H15-G29 WeakPolarHBondContact CA-O 3.23Å; H15-M30 PolarHBondContact CE1-SD 3.15Å; H15-C76 CarbonylContact O-C 3.52Å; H15-C76 WeakPolarHBondContact O-CA 3.35Å; H15-A77 HydrophobicContact CB-CB 4.46Å; H15-A77 PolarHBondContact N-O 2.81Å; H15-A77 PolarHBondContact O-N 3.31Å; H15-M88 HydrophobicContact CB-CE 3.96Å; H15-M88 HydrophobicContact CB-SD 4.1Å; H15-M88 WeakPolarHBondContact ND1-CE 3.31Å
16W97.6Very high93.7Very high13 Ų1352.9 Ų52.95%0.04933%0.331CS..EExtended strand (participates in β ladder)trans-118.8133.7170.4-67.591.6000109.5C2 I28 G29 L50 A59 M61 Y75 C76C2-W16 HydrophobicContact CB-CH2 3.81Å; C2-W16 HydrophobicContact CB-CZ2 4.04Å; W16-I28 HydrophobicContact CB-CB 4.12Å; W16-I28 HydrophobicContact CB-CD1 4.4Å; W16-I28 WeakPolarHBondContact O-CB 3.48Å; W16-I28 PolarHBondContact O-N 2.94Å; W16-G29 PolarHBondContact N-O 3.18Å; W16-L50 VanDerWaalsContact CD1-CD2 3.44Å; W16-L50 HydrophobicContact CG-CD2 4.11Å; W16-A59 HydrophobicContact CZ2-CB 4.42Å; W16-M61 HydrophobicContact CB-SD 3.75Å; W16-M61 HydrophobicContact CD2-CB 3.6Å; W16-M61 HydrophobicContact CD2-CE 4.23Å; W16-M61 HydrophobicContact CD2-CG 4.38Å; W16-M61 HydrophobicContact CD2-SD 3.97Å; W16-M61 HydrophobicContact CE3-CB 3.94Å; W16-M61 HydrophobicContact CE3-CE 3.76Å; W16-M61 HydrophobicContact CE3-SD 4.12Å; W16-M61 HydrophobicContact CG-CB 4.08Å; W16-M61 HydrophobicContact CG-CG 4.49Å; W16-M61 HydrophobicContact CG-SD 3.82Å; W16-M61 HydrophobicContact CH2-CB 4.14Å; W16-M61 HydrophobicContact CZ2-CB 3.83Å; W16-M61 HydrophobicContact CZ3-CB 4.2Å; W16-M61 HydrophobicContact CZ3-CE 4.34Å; W16-Y75 WeakPolarHBondContact CA-O 3.38Å; W16-C76 HydrophobicContact CE3-CB 4.24Å; W16-C76 HydrophobicContact CH2-CB 4.3Å; W16-C76 HydrophobicContact CZ3-CB 4.14Å
17V97.1Very high94Very high4 Ų451.9 Ų51.92%0.02430%0.3CS..EExtended strand (participates in β ladder)trans-138.2141.1-175.5-177.60000108.4L25 E26 Y74 Y75 M88 W91V17-L25 HydrophobicContact CG1-CB 3.82Å; V17-L25 HydrophobicContact CG1-CD2 3.9Å; V17-L25 HydrophobicContact CG1-CG 4.34Å; V17-E26 CarbonylContact C-O 3.43Å; V17-E26 WeakPolarHBondContact CA-O 3.44Å; V17-E26 WeakPolarHBondContact CG1-O 3.38Å; V17-Y74 CarbonylContact O-C 3.6Å; V17-Y74 WeakPolarHBondContact O-CA 3.24Å; V17-Y75 PolarHBondContact N-O 2.62Å; V17-Y75 PolarHBondContact O-N 2.86Å; V17-M88 HydrophobicContact CG2-CE 4.43Å; V17-M88 HydrophobicContact CG2-SD 4.03Å; V17-W91 HydrophobicContact CB-CH2 3.94Å; V17-W91 HydrophobicContact CB-CZ3 3.79Å; V17-W91 HydrophobicContact CG1-CH2 3.93Å; V17-W91 HydrophobicContact CG1-CZ3 4Å; V17-W91 HydrophobicContact CG2-CH2 3.71Å; V17-W91 HydrophobicContact CG2-CZ3 3.97Å
18K96.5Very high94.5Very high1 Ų149.1 Ų49.10%0.00429%0.289CS..EExtended strand (participates in β ladder)trans-115.1152.3169.572.5179.4-1451740112.2E26 I28 F44 D70 A72 V73 Y74K18-E26 VanDerWaalsContact CE-OE1 3.23Å; K18-E26 WeakPolarHBondContact CE-OE1 3.34Å; K18-E26 HydrophobicContact CG-CB 3.92Å; K18-E26 PolarHBondContact N-O 2.83Å; K18-E26 PolarHBondContact O-N 2.92Å; K18-I28 HydrophobicContact CB-CD1 4.09Å; K18-I28 HydrophobicContact CG-CD1 4.4Å; K18-I28 HydrophobicContact CG-CG1 4.46Å; K18-F44 HydrophobicContact CD-CE1 3.63Å; K18-F44 HydrophobicContact CD-CZ 3.7Å; K18-F44 HydrophobicContact CG-CZ 4.18Å; K18-D70 IonicContact NZ-OD1 3.92Å; K18-D70 PolarHBondContact NZ-OD1 2.85Å; K18-A72 HydrophobicContact CB-CB 4.12Å; K18-A72 HydrophobicContact CD-CB 4.47Å; K18-V73 CarbonylContact C-O 3.53Å; K18-V73 WeakPolarHBondContact CA-O 3.27Å; K18-Y74 HydrophobicContact CB-CD1 3.75Å; K18-Y74 HydrophobicContact CB-CE1 3.67Å; K18-Y74 HydrophobicContact CB-CG 4.32Å; K18-Y74 HydrophobicContact CD-CE1 3.96Å; K18-Y74 HydrophobicContact CG-CE1 4.44Å
19Q97.2Very high94.7Very high70 Ų7045 Ų4533%0.32726%0.263SS..EExtended strand (participates in β ladder)trans-134.3119.3176-166.7-178.825.800109.8L25 A72 V73 Y75Q19-L25 HydrophobicContact CB-CD2 3.91Å; Q19-L25 HydrophobicContact CG-CD2 4.04Å; Q19-A72 WeakPolarHBondContact O-CA 3.49Å; Q19-A72 WeakPolarHBondContact O-CB 3.39Å; Q19-V73 PolarHBondContact N-O 3.13Å; Q19-V73 PolarHBondContact O-N 3.07Å; Q19-Y75 HydrophobicContact CB-CE2 3.77Å; Q19-Y75 PolarHBondContact OE1-OH 3.1Å
20R95.8Very high94.9Very high53 Ų5346.2 Ų46.220%0.227%0.269CS..  trans-84.4151.8170.3-61.3-166.8-171.285.81.4110.4G22 Q23 E26 E69 A72R20-G22 PolarHBondContact O-N 3.38Å; R20-Q23 HydrophobicContact CB-CB 4.02Å; R20-Q23 HydrophobicContact CB-CG 4.02Å; R20-Q23 PolarHBondContact O-N 3.23Å; R20-E26 IonicContact CZ-OE1 3.82Å; R20-E26 IonicContact NH1-OE1 3.19Å; R20-E26 PolarHBondContact NH1-OE1 2.96Å; R20-E26 IonicContact NH1-OE2 2.7Å; R20-E26 IonicContact NH2-OE1 2.82Å; R20-E69 PolarHBondContact NE-O 2.99Å; R20-E69 PolarHBondContact NH2-O 3.04Å; R20-A72 HydrophobicContact CG-CB 4.19Å
21P92.4Very high95.1Very high121 Ų12144.1 Ų44.179%0.78626%0.256SS*.THydrogen-bonded Turntrans-52.3125.9172.1-25.734.8000111.4Q23P21-Q23 PolarHBondContact O-N 2.94Å
22G93.4Very high95.3Very high94 Ų9442.8 Ų42.897%0.96924%0.244SC*.THydrogen-bonded Turntrans72.26.1-18000000115.8R20R20-G22 PolarHBondContact O-N 3.38Å
23Q94.4Very high95.6Very high103 Ų10340.1 Ų40.148%0.48123%0.233SC..SBendtrans-114.2163.2176.5-58.7-173.23.400112R20 P21R20-Q23 HydrophobicContact CB-CB 4.02Å; R20-Q23 HydrophobicContact CB-CG 4.02Å; R20-Q23 PolarHBondContact O-N 3.23Å; P21-Q23 PolarHBondContact O-N 2.94Å
24G93.4Very high95.7Very high54 Ų5442.5 Ų42.556%0.55725%0.249SC*.  trans-68.6174.2172.900000113.3
25L94.8Very high95.8Very high97 Ų9745.8 Ų45.851%0.50827%0.273SS..EExtended strand (participates in β ladder)trans-71.6133.7173.8-65.2173000110.6V17 Q19 W91V17-L25 HydrophobicContact CG1-CB 3.82Å; V17-L25 HydrophobicContact CG1-CD2 3.9Å; V17-L25 HydrophobicContact CG1-CG 4.34Å; Q19-L25 HydrophobicContact CB-CD2 3.91Å; Q19-L25 HydrophobicContact CG-CD2 4.04Å; L25-W91 HydrophobicContact CD1-CH2 3.88Å; L25-W91 HydrophobicContact CD1-CZ2 4.38Å; L25-W91 HydrophobicContact CD2-CZ3 4.5Å
26E96Very high95.7Very high36 Ų3646.9 Ų46.917%0.16829%0.288CS..EExtended strand (participates in β ladder)trans-114.6114.6173.6-69.5-173.8-83.100110.1V17 K18 R20 F44V17-E26 CarbonylContact C-O 3.43Å; V17-E26 WeakPolarHBondContact CA-O 3.44Å; V17-E26 WeakPolarHBondContact CG1-O 3.38Å; K18-E26 VanDerWaalsContact CE-OE1 3.23Å; K18-E26 WeakPolarHBondContact CE-OE1 3.34Å; K18-E26 HydrophobicContact CG-CB 3.92Å; K18-E26 PolarHBondContact N-O 2.83Å; K18-E26 PolarHBondContact O-N 2.92Å; R20-E26 IonicContact CZ-OE1 3.82Å; R20-E26 IonicContact NH1-OE1 3.19Å; R20-E26 PolarHBondContact NH1-OE1 2.96Å; R20-E26 IonicContact NH1-OE2 2.7Å; R20-E26 IonicContact NH2-OE1 2.82Å; E26-F44 HydrophobicContact CB-CE2 4.48Å; E26-F44 HydrophobicContact CB-CZ 4.42Å
27W96Very high95.7Very high69 Ų6949 Ų4926%0.26131%0.305SS..EExtended strand (participates in β ladder)trans-71.7129.6175-178.772.4000110.9H15 G29 M30 N39 N41H15-W27 AromaticContact CG-NE1 3.97Å; H15-W27 AromaticContact ND1-CD1 3.96Å; H15-W27 AromaticContact ND1-NE1 3.2Å; H15-W27 PolarHBondContact ND1-NE1 3.05Å; H15-W27 VanDerWaalsContact ND1-NE1 3.2Å; W27-G29 VanDerWaalsContact CE2-C 3.5Å; W27-G29 PolarHBondContact NE1-O 2.82Å; W27-G29 VanDerWaalsContact NE1-O 3.1Å; W27-M30 HydrophobicContact CZ2-CB 3.97Å; W27-M30 HydrophobicContact CZ2-CG 3.83Å; W27-M30 HydrophobicContact CZ2-SD 3.87Å; W27-N39 HydrophobicContact CH2-CB 4.23Å; W27-N41 HydrophobicContact CE3-CB 3.8Å; W27-N41 HydrophobicContact CZ3-CB 3.99Å; W27-N41 VanDerWaalsContact CZ3-N 3.34Å; W27-N41 VanDerWaalsContact O-CB 3.23Å; W27-N41 WeakPolarHBondContact O-CB 3.4Å; W27-N41 PolarHBondContact O-ND2 3.41Å
28I97.4Very high95.7Very high0 Ų051.9 Ų51.90%032%0.322CS..EExtended strand (participates in β ladder)trans-94.1-50.1-178.3-62.3175.1000110.3W16 K18 N41 F44 A48 M61 Y74W16-I28 HydrophobicContact CB-CB 4.12Å; W16-I28 HydrophobicContact CB-CD1 4.4Å; W16-I28 WeakPolarHBondContact O-CB 3.48Å; W16-I28 PolarHBondContact O-N 2.94Å; K18-I28 HydrophobicContact CB-CD1 4.09Å; K18-I28 HydrophobicContact CG-CD1 4.4Å; K18-I28 HydrophobicContact CG-CG1 4.46Å; I28-N41 PolarHBondContact O-N 3.13Å; I28-F44 HydrophobicContact CB-CD2 4.31Å; I28-F44 HydrophobicContact CB-CG 4.27Å; I28-F44 HydrophobicContact CG1-CD1 4.22Å; I28-F44 HydrophobicContact CG1-CD2 4.19Å; I28-F44 HydrophobicContact CG1-CE1 4.29Å; I28-F44 HydrophobicContact CG1-CE2 4.23Å; I28-F44 HydrophobicContact CG1-CG 4.17Å; I28-F44 HydrophobicContact CG1-CZ 4.29Å; I28-F44 HydrophobicContact CG2-CB 3.73Å; I28-F44 HydrophobicContact CG2-CD1 4.34Å; I28-F44 HydrophobicContact CG2-CD2 4.41Å; I28-F44 HydrophobicContact CG2-CG 3.92Å; I28-A48 HydrophobicContact CG2-CB 3.81Å; I28-M61 HydrophobicContact CD1-CE 3.97Å; I28-M61 HydrophobicContact CD1-SD 3.77Å; I28-M61 HydrophobicContact CG2-SD 3.88Å; I28-Y74 HydrophobicContact CD1-CD1 3.72Å; I28-Y74 HydrophobicContact CD1-CE1 3.72Å
29G96.8Very high95.7Very high0 Ų056 Ų560%035%0.345CS..EExtended strand (participates in β ladder)trans173.5178-172.200000112.3H15 W16 W27 N39H15-G29 WeakPolarHBondContact CA-O 3.23Å; W16-G29 PolarHBondContact N-O 3.18Å; W27-G29 VanDerWaalsContact CE2-C 3.5Å; W27-G29 PolarHBondContact NE1-O 2.82Å; W27-G29 VanDerWaalsContact NE1-O 3.1Å; G29-N39 CarbonylContact C-O 3.43Å; G29-N39 WeakPolarHBondContact CA-O 3.44Å
30M96.5Very high95.7Very high34 Ų3454.7 Ų54.717%0.16734%0.337CS..EExtended strand (participates in β ladder)trans-145.3153.5176.469.2-161.9-133.600111.4W13 M14 H15 W27 T38 N39W13-M30 HydrophobicContact CD2-CE 3.49Å; W13-M30 VanDerWaalsContact CD2-CE 3.49Å; W13-M30 HydrophobicContact CD2-CG 4.44Å; W13-M30 HydrophobicContact CE3-CB 4.08Å; W13-M30 HydrophobicContact CE3-CE 3.4Å; W13-M30 HydrophobicContact CE3-CG 3.58Å; W13-M30 HydrophobicContact CE3-SD 4.16Å; W13-M30 HydrophobicContact CG-CE 4.11Å; W13-M30 HydrophobicContact CH2-CE 3.79Å; W13-M30 HydrophobicContact CZ2-CE 3.88Å; W13-M30 HydrophobicContact CZ3-CE 3.55Å; W13-M30 HydrophobicContact CZ3-CG 3.82Å; M14-M30 CarbonylContact O-C 3.53Å; M14-M30 WeakPolarHBondContact O-CA 3.14Å; H15-M30 PolarHBondContact CE1-SD 3.15Å; W27-M30 HydrophobicContact CZ2-CB 3.97Å; W27-M30 HydrophobicContact CZ2-CG 3.83Å; W27-M30 HydrophobicContact CZ2-SD 3.87Å; M30-T38 VanDerWaalsContact O-CA 3.27Å; M30-T38 WeakPolarHBondContact O-CA 3.18Å; M30-N39 HydrophobicContact CG-CB 4.07Å; M30-N39 PolarHBondContact N-O 2.86Å; M30-N39 PolarHBondContact O-N 3.19Å; M30-N39 HydrophobicContact SD-CB 4.49Å
31I96.9Very high95.7Very high4 Ų454.4 Ų54.42%0.02134%0.339CS..EExtended strand (participates in β ladder)trans-133.1134.9174.7-174.7159.2000110.3M14 P33 S37 T38 L50 V52M14-I31 HydrophobicContact CB-CG2 4.22Å; M14-I31 PolarHBondContact N-O 2.62Å; M14-I31 PolarHBondContact O-N 2.96Å; I31-P33 WeakPolarHBondContact O-CD 3.2Å; I31-S37 CarbonylContact C-O 3.6Å; I31-S37 WeakPolarHBondContact CA-O 2.99Å; I31-T38 HydrophobicContact CB-CG2 3.97Å; I31-T38 HydrophobicContact CD1-CG2 3.7Å; I31-T38 HydrophobicContact CG1-CG2 3.79Å; I31-L50 HydrophobicContact CB-CB 4.09Å; I31-L50 HydrophobicContact CB-CD1 4.33Å; I31-L50 HydrophobicContact CD1-CB 4.16Å; I31-L50 HydrophobicContact CG2-CB 4.32Å; I31-V52 HydrophobicContact CD1-CG1 3.81Å; I31-V52 HydrophobicContact CD1-CG2 4.37Å; I31-V52 HydrophobicContact CG1-CG1 3.96Å; I31-V52 HydrophobicContact CG2-CG1 3.86Å
32H95.6Very high95.9Very high29 Ų2955 Ų5513%0.13433%0.331CS..  trans-90.3112.6173.2-170.4-113.9000109.2W13 N34 S35 G36 S37W13-H32 AromaticContact CD1-CD2 3.97Å; W13-H32 HydrophobicContact CD2-CB 3.68Å; W13-H32 AromaticContact CD2-CD2 3.95Å; W13-H32 AromaticContact CE2-CD2 3.8Å; W13-H32 HydrophobicContact CE3-CB 3.56Å; W13-H32 HydrophobicContact CH2-CB 3.6Å; W13-H32 HydrophobicContact CZ2-CB 3.7Å; W13-H32 HydrophobicContact CZ3-CB 3.54Å; W13-H32 VanDerWaalsContact CZ3-N 3.26Å; W13-H32 AromaticContact NE1-CD2 3.76Å; H32-N34 PolarHBondContact O-N 3.37Å; H32-N34 VanDerWaalsContact O-N 3.16Å; H32-S35 WeakPolarHBondContact CB-OG 3.44Å; H32-S35 PolarHBondContact ND1-N 3.49Å; H32-S35 PolarHBondContact ND1-OG 2.88Å; H32-S35 PolarHBondContact O-N 3.25Å; H32-G36 WeakPolarHBondContact O-CA 3.45Å; H32-G36 PolarHBondContact O-N 2.92Å; H32-S37 PolarHBondContact N-O 3.11Å
33P95.7Very high95.9Very high0 Ų057.5 Ų57.50%032%0.316CS..THydrogen-bonded Turntrans-66.2-23-170.6-22.234.8000114.3F9 Y12 I31 V52 K54F9-P33 HydrophobicContact CD1-CB 3.83Å; F9-P33 HydrophobicContact CD1-CG 4.32Å; F9-P33 HydrophobicContact CD2-CB 4.45Å; F9-P33 HydrophobicContact CD2-CG 4.06Å; F9-P33 HydrophobicContact CE1-CB 3.48Å; F9-P33 VanDerWaalsContact CE1-CB 3.48Å; F9-P33 HydrophobicContact CE1-CG 3.93Å; F9-P33 HydrophobicContact CE2-CB 4.13Å; F9-P33 HydrophobicContact CE2-CG 3.62Å; F9-P33 HydrophobicContact CG-CB 4.33Å; F9-P33 HydrophobicContact CG-CG 4.41Å; F9-P33 HydrophobicContact CZ-CB 3.64Å; F9-P33 HydrophobicContact CZ-CG 3.55Å; F9-P33 WeakPolarHBondContact O-CG 3.49Å; Y12-P33 WeakPolarHBondContact O-CD 3.3Å; I31-P33 WeakPolarHBondContact O-CD 3.2Å; P33-V52 HydrophobicContact CB-CB 4.46Å; P33-V52 HydrophobicContact CB-CG1 4.05Å; P33-V52 HydrophobicContact CG-CG1 4.26Å; P33-K54 WeakPolarHBondContact O-CE 3.49Å
34N95.4Very high95.9Very high93 Ų9353 Ų5350%0.49730%0.295SS..THydrogen-bonded Turntrans-74.3-51.5175.2-170.431.4000112.6T10 H32 K54T10-N34 VanDerWaalsContact O-CB 3.31Å; T10-N34 WeakPolarHBondContact O-CB 3.17Å; H32-N34 PolarHBondContact O-N 3.37Å; H32-N34 VanDerWaalsContact O-N 3.16Å; N34-K54 PolarHBondContact O-NZ 2.89Å
35S95.9Very high96Very high72 Ų7256 Ų5650%0.50329%0.292SS..THydrogen-bonded Turntrans-91.6-16.7-172.957.50000113.7H32 S37H32-S35 WeakPolarHBondContact CB-OG 3.44Å; H32-S35 PolarHBondContact ND1-N 3.49Å; H32-S35 PolarHBondContact ND1-OG 2.88Å; H32-S35 PolarHBondContact O-N 3.25Å; S35-S37 WeakPolarHBondContact CB-OG 3.22Å; S35-S37 PolarHBondContact O-N 2.7Å; S35-S37 WeakPolarHBondContact OG-CB 3.49Å; S35-S37 PolarHBondContact OG-N 2.96Å; S35-S37 PolarHBondContact OG-OG 3.31Å
36G95.9Very high96Very high37 Ų3756.1 Ų56.138%0.38130%0.301SS..  trans70.86-171.100000113.6H32 T38H32-G36 WeakPolarHBondContact O-CA 3.45Å; H32-G36 PolarHBondContact O-N 2.92Å; G36-T38 PolarHBondContact O-N 3.01Å
37S96.5Very high95.9Very high58 Ų5856.5 Ų56.541%0.40630%0.302SS..  trans-61.1135.5177.4-55.40000109.8W13 I31 H32 S35W13-S37 VanDerWaalsContact CZ3-O 3.22Å; W13-S37 WeakPolarHBondContact CZ3-O 3.15Å; I31-S37 CarbonylContact C-O 3.6Å; I31-S37 WeakPolarHBondContact CA-O 2.99Å; H32-S37 PolarHBondContact N-O 3.11Å; S35-S37 WeakPolarHBondContact CB-OG 3.22Å; S35-S37 PolarHBondContact O-N 2.7Å; S35-S37 WeakPolarHBondContact OG-CB 3.49Å; S35-S37 PolarHBondContact OG-N 2.96Å; S35-S37 PolarHBondContact OG-OG 3.31Å
38T97.3Very high96Very high64 Ų6453.4 Ų53.439%0.39329%0.291SS..EExtended strand (participates in β ladder)trans-124.2149.7-179.8520000111.2M30 I31 G36 Y40 L50M30-T38 VanDerWaalsContact O-CA 3.27Å; M30-T38 WeakPolarHBondContact O-CA 3.18Å; I31-T38 HydrophobicContact CB-CG2 3.97Å; I31-T38 HydrophobicContact CD1-CG2 3.7Å; I31-T38 HydrophobicContact CG1-CG2 3.79Å; G36-T38 PolarHBondContact O-N 3.01Å; T38-Y40 HydrophobicContact CG2-CE2 4.43Å; T38-L50 HydrophobicContact CG2-CB 4.12Å
39N96.4Very high96Very high89 Ų8956.6 Ų56.648%0.47631%0.311SS..EExtended strand (participates in β ladder)trans-136.2146166.7-164.4-6.3000108.7W27 G29 M30W27-N39 HydrophobicContact CH2-CB 4.23Å; G29-N39 CarbonylContact C-O 3.43Å; G29-N39 WeakPolarHBondContact CA-O 3.44Å; M30-N39 HydrophobicContact CG-CB 4.07Å; M30-N39 PolarHBondContact N-O 2.86Å; M30-N39 PolarHBondContact O-N 3.19Å; M30-N39 HydrophobicContact SD-CB 4.49Å
40Y97.4Very high96.1Very high42 Ų4257.1 Ų57.117%0.16531%0.314CS..EExtended strand (participates in β ladder)trans-131.4149.3-174.2-66.2-90.2000110.3T38 K45 A48 L50T38-Y40 HydrophobicContact CG2-CE2 4.43Å; Y40-K45 HydrophobicContact CG-CG 4.41Å; Y40-A48 HydrophobicContact CE1-CB 4.31Å; Y40-A48 VanDerWaalsContact CE1-O 3.24Å; Y40-A48 WeakPolarHBondContact CE1-O 3.4Å; Y40-L50 HydrophobicContact CE1-CD1 4.02Å; Y40-L50 HydrophobicContact CE1-CG 3.68Å; Y40-L50 PolarHBondContact OH-N 3.04Å
41N96.3Very high96.2Very high47 Ų4758.9 Ų58.925%0.25133%0.326SS..  trans-73.4131.6156.9179.3-22.6000108.4W27 I28 K43 F44 K45W27-N41 HydrophobicContact CE3-CB 3.8Å; W27-N41 HydrophobicContact CZ3-CB 3.99Å; W27-N41 VanDerWaalsContact CZ3-N 3.34Å; W27-N41 VanDerWaalsContact O-CB 3.23Å; W27-N41 WeakPolarHBondContact O-CB 3.4Å; W27-N41 PolarHBondContact O-ND2 3.41Å; I28-N41 PolarHBondContact O-N 3.13Å; N41-K43 PolarHBondContact O-N 3.04Å; N41-K43 PolarHBondContact OD1-N 2.88Å; N41-K43 VanDerWaalsContact OD1-N 3.13Å; N41-F44 HydrophobicContact CB-CD2 4Å; N41-F44 PolarHBondContact O-N 3.01Å; N41-K45 PolarHBondContact O-N 3.22Å
42E95.8Very high96.3Very high133 Ų13360.5 Ų60.562%0.62134%0.336SS*.THydrogen-bonded Turntrans-54.6-29.8-176.4-70.1-61.3150.200112.9F44 K45E42-F44 PolarHBondContact O-N 2.82Å; E42-K45 IonicContact OE1-NZ 3.77Å; E42-K45 PolarHBondContact OE1-NZ 2.03Å; E42-K45 VanDerWaalsContact OE2-CD 3.25Å; E42-K45 WeakPolarHBondContact OE2-CD 3.05Å; E42-K45 IonicContact OE2-NZ 3.31Å; E42-K45 PolarHBondContact OE2-NZ 2.85Å
43K93.2Very high96.3Very high146 Ų14661.7 Ų61.764%0.63534%0.344SS*.THydrogen-bonded Turntrans-60.7-27.2174.8-68-176.8178.9-179.50114.3N41N41-K43 PolarHBondContact O-N 3.04Å; N41-K43 PolarHBondContact OD1-N 2.88Å; N41-K43 VanDerWaalsContact OD1-N 3.13Å
44F95.2Very high96.3Very high10 Ų1066.9 Ų66.94%0.04437%0.366CS..THydrogen-bonded Turntrans-112.8-8.5-172.9-62.4-78.7000113.6K18 E26 I28 N41 E42 S46 K47 A48K18-F44 HydrophobicContact CD-CE1 3.63Å; K18-F44 HydrophobicContact CD-CZ 3.7Å; K18-F44 HydrophobicContact CG-CZ 4.18Å; E26-F44 HydrophobicContact CB-CE2 4.48Å; E26-F44 HydrophobicContact CB-CZ 4.42Å; I28-F44 HydrophobicContact CB-CD2 4.31Å; I28-F44 HydrophobicContact CB-CG 4.27Å; I28-F44 HydrophobicContact CG1-CD1 4.22Å; I28-F44 HydrophobicContact CG1-CD2 4.19Å; I28-F44 HydrophobicContact CG1-CE1 4.29Å; I28-F44 HydrophobicContact CG1-CE2 4.23Å; I28-F44 HydrophobicContact CG1-CG 4.17Å; I28-F44 HydrophobicContact CG1-CZ 4.29Å; I28-F44 HydrophobicContact CG2-CB 3.73Å; I28-F44 HydrophobicContact CG2-CD1 4.34Å; I28-F44 HydrophobicContact CG2-CD2 4.41Å; I28-F44 HydrophobicContact CG2-CG 3.92Å; N41-F44 HydrophobicContact CB-CD2 4Å; N41-F44 PolarHBondContact O-N 3.01Å; E42-F44 PolarHBondContact O-N 2.82Å; F44-S46 PolarHBondContact O-N 2.79Å; F44-S46 VanDerWaalsContact O-N 3.13Å; F44-K47 PolarHBondContact O-N 2.84Å; F44-A48 HydrophobicContact CB-CB 4.43Å; F44-A48 PolarHBondContact O-N 2.86Å
45K94.1Very high96.3Very high115 Ų11567.7 Ų67.750%0.538%0.379SS..THydrogen-bonded Turntrans-57.7-30-174.8-165.6177.1-169.8172.90114Y40 N41 E42Y40-K45 HydrophobicContact CG-CG 4.41Å; N41-K45 PolarHBondContact O-N 3.22Å; E42-K45 IonicContact OE1-NZ 3.77Å; E42-K45 PolarHBondContact OE1-NZ 2.03Å; E42-K45 VanDerWaalsContact OE2-CD 3.25Å; E42-K45 WeakPolarHBondContact OE2-CD 3.05Å; E42-K45 IonicContact OE2-NZ 3.31Å; E42-K45 PolarHBondContact OE2-NZ 2.85Å
46S94.8Very high96.4Very high100 Ų10066 Ų6670%0.69937%0.367SS*.THydrogen-bonded Turntrans-87.9-13.2175.859.30000114.3F44F44-S46 PolarHBondContact O-N 2.79Å; F44-S46 VanDerWaalsContact O-N 3.13Å
47K95.4Very high96.4Very high45 Ų4566.1 Ų66.120%0.19636%0.363CS..THydrogen-bonded Turntrans-108.1-27.2-175.1-65.8-171.5176.3-171.70113.5F44 L63 S64 D70F44-K47 PolarHBondContact O-N 2.84Å; K47-L63 CarbonylContact O-C 3.53Å; K47-L63 VanDerWaalsContact O-CA 3.3Å; K47-L63 WeakPolarHBondContact O-CA 3.34Å; K47-S64 PolarHBondContact O-N 2.76Å; K47-S64 PolarHBondContact O-OG 2.94Å; K47-D70 VanDerWaalsContact NZ-CG 3.33Å; K47-D70 IonicContact NZ-OD1 3.43Å; K47-D70 PolarHBondContact NZ-OD1 3.4Å; K47-D70 IonicContact NZ-OD2 2.84Å; K47-D70 PolarHBondContact NZ-OD2 2.87Å
48A97.6Very high96.5Very high3 Ų363.8 Ų63.83%0.02535%0.346CS..EExtended strand (participates in β ladder)trans-114.4132.2-17200000111.6I28 Y40 F44 M61 Q62 L63I28-A48 HydrophobicContact CG2-CB 3.81Å; Y40-A48 HydrophobicContact CE1-CB 4.31Å; Y40-A48 VanDerWaalsContact CE1-O 3.24Å; Y40-A48 WeakPolarHBondContact CE1-O 3.4Å; F44-A48 HydrophobicContact CB-CB 4.43Å; F44-A48 PolarHBondContact O-N 2.86Å; A48-M61 HydrophobicContact CB-CG 4.4Å; A48-M61 HydrophobicContact CB-SD 4.45Å; A48-Q62 WeakPolarHBondContact CA-O 2.87Å; A48-L63 HydrophobicContact CB-CD2 4.02Å
49T98.3Very high96.5Very high68 Ų6860.7 Ų60.742%0.41733%0.327SS..EExtended strand (participates in β ladder)trans-118.2122.9169-59.10000108.9T51 M61 Q62T49-T51 HydrophobicContact CG2-CG2 4.28Å; T49-M61 WeakPolarHBondContact O-CA 3.39Å; T49-Q62 PolarHBondContact N-O 3.46Å; T49-Q62 PolarHBondContact O-N 3.43Å
50L98.4Very high96.6Very high10 Ų1060.7 Ų60.75%0.05232%0.321CS..EExtended strand (participates in β ladder)trans-100.3131.9178.5-52.9-175.2000111W16 I31 T38 Y40 Y60 M61W16-L50 VanDerWaalsContact CD1-CD2 3.44Å; W16-L50 HydrophobicContact CG-CD2 4.11Å; I31-L50 HydrophobicContact CB-CB 4.09Å; I31-L50 HydrophobicContact CB-CD1 4.33Å; I31-L50 HydrophobicContact CD1-CB 4.16Å; I31-L50 HydrophobicContact CG2-CB 4.32Å; T38-L50 HydrophobicContact CG2-CB 4.12Å; Y40-L50 HydrophobicContact CE1-CD1 4.02Å; Y40-L50 HydrophobicContact CE1-CG 3.68Å; Y40-L50 PolarHBondContact OH-N 3.04Å; L50-Y60 WeakPolarHBondContact CA-O 3.43Å; L50-M61 HydrophobicContact CD2-CB 3.7Å; L50-M61 HydrophobicContact CD2-CG 3.64Å; L50-M61 HydrophobicContact CD2-SD 4.22Å
51T98.4Very high96.6Very high71 Ų7160.1 Ų60.144%0.43632%0.32SS..EExtended strand (participates in β ladder)trans-138.8166.617664.90000111.2T49 Y60T49-T51 HydrophobicContact CG2-CG2 4.28Å; T51-Y60 PolarHBondContact N-O 2.84Å; T51-Y60 PolarHBondContact O-N 2.9Å; T51-Y60 WeakPolarHBondContact OG1-CB 3.42Å
52V97.9Very high96.7Very high38 Ų3864.3 Ų64.323%0.2334%0.338CS..EExtended strand (participates in β ladder)trans-136.8144178.3-68.30000111F9 I31 P33 T58 A59F9-V52 HydrophobicContact CE1-CB 4.47Å; F9-V52 HydrophobicContact CZ-CG1 4.17Å; I31-V52 HydrophobicContact CD1-CG1 3.81Å; I31-V52 HydrophobicContact CD1-CG2 4.37Å; I31-V52 HydrophobicContact CG1-CG1 3.96Å; I31-V52 HydrophobicContact CG2-CG1 3.86Å; P33-V52 HydrophobicContact CB-CB 4.46Å; P33-V52 HydrophobicContact CB-CG1 4.05Å; P33-V52 HydrophobicContact CG-CG1 4.26Å; V52-T58 WeakPolarHBondContact CA-O 2.99Å; V52-A59 HydrophobicContact CG1-CB 4.22Å
53D97.6Very high96.7Very high54 Ų5460 Ų6029%0.28932%0.319SS..EExtended strand (participates in β ladder)trans-113.9108163.7174.410.2000108.4S55 S56 S57 T58 Y60D53-S55 VanDerWaalsContact C-N 3.3Å; D53-S55 PolarHBondContact O-N 2.82Å; D53-S55 WeakPolarHBondContact OD1-CB 3.25Å; D53-S55 PolarHBondContact OD1-N 2.9Å; D53-S55 PolarHBondContact OD1-OG 3.33Å; D53-S55 PolarHBondContact OD2-OG 2.76Å; D53-S56 PolarHBondContact OD1-N 3.36Å; D53-S56 VanDerWaalsContact OD2-CB 3.26Å; D53-S56 WeakPolarHBondContact OD2-CB 3.16Å; D53-S56 PolarHBondContact OD2-OG 3.2Å; D53-S57 PolarHBondContact O-N 2.84Å; D53-S57 VanDerWaalsContact O-N 3.13Å; D53-T58 PolarHBondContact N-O 2.91Å; D53-T58 PolarHBondContact O-N 3.22Å; D53-Y60 HydrophobicContact CB-CE2 3.86Å
54K95.6Very high96.8Very high110 Ų11055.6 Ų55.648%0.47831%0.307SS..THydrogen-bonded Turntrans-67.6-32.8-179.1-56.9-175.7-170-167.60111.6P33 N34 S57P33-K54 WeakPolarHBondContact O-CE 3.49Å; N34-K54 PolarHBondContact O-NZ 2.89Å; K54-S57 PolarHBondContact O-N 3.1Å
55S95.4Very high96.7Very high109 Ų10960 Ų6076%0.76234%0.339SS*.THydrogen-bonded Turntrans-67.7-39.3-175.372.80000111.7D53D53-S55 VanDerWaalsContact C-N 3.3Å; D53-S55 PolarHBondContact O-N 2.82Å; D53-S55 WeakPolarHBondContact OD1-CB 3.25Å; D53-S55 PolarHBondContact OD1-N 2.9Å; D53-S55 PolarHBondContact OD1-OG 3.33Å; D53-S55 PolarHBondContact OD2-OG 2.76Å
56S96.9Very high96.6Very high36 Ų3657.2 Ų57.225%0.25233%0.329SS..THydrogen-bonded Turntrans-93.3-0.1176.366.50000113.9D53 T58D53-S56 PolarHBondContact OD1-N 3.36Å; D53-S56 VanDerWaalsContact OD2-CB 3.26Å; D53-S56 WeakPolarHBondContact OD2-CB 3.16Å; D53-S56 PolarHBondContact OD2-OG 3.2Å; S56-T58 VanDerWaalsContact C-N 3.27Å; S56-T58 PolarHBondContact O-N 3.21Å; S56-T58 PolarHBondContact O-OG1 3.13Å; S56-T58 VanDerWaalsContact O-OG1 3.13Å; S56-T58 WeakPolarHBondContact OG-CB 3.31Å; S56-T58 PolarHBondContact OG-OG1 2.85Å; S56-T58 VanDerWaalsContact OG-OG1 3.06Å
57S96.6Very high96.5Very high41 Ų4155.4 Ų55.429%0.28731%0.314SS..THydrogen-bonded Turntrans51.944.3-172.5-63.10000112.9A4 F9 D53 K54A4-S57 PolarHBondContact N-O 2.86Å; F9-S57 VanDerWaalsContact CD1-CA 3.45Å; D53-S57 PolarHBondContact O-N 2.84Å; D53-S57 VanDerWaalsContact O-N 3.13Å; K54-S57 PolarHBondContact O-N 3.1Å
58T97.8Very high96.4Very high8 Ų856.8 Ų56.85%0.04933%0.329CS..EExtended strand (participates in β ladder)trans-121.5130.4-174-53.40000111.2C2 K3 V52 D53 S56 Y60C2-T58 WeakPolarHBondContact O-CA 3.27Å; K3-T58 HydrophobicContact CB-CG2 4.46Å; V52-T58 WeakPolarHBondContact CA-O 2.99Å; D53-T58 PolarHBondContact N-O 2.91Å; D53-T58 PolarHBondContact O-N 3.22Å; S56-T58 VanDerWaalsContact C-N 3.27Å; S56-T58 PolarHBondContact O-N 3.21Å; S56-T58 PolarHBondContact O-OG1 3.13Å; S56-T58 VanDerWaalsContact O-OG1 3.13Å; S56-T58 WeakPolarHBondContact OG-CB 3.31Å; S56-T58 PolarHBondContact OG-OG1 2.85Å; S56-T58 VanDerWaalsContact OG-OG1 3.06Å; T58-Y60 HydrophobicContact CG2-CD1 4.47Å; T58-Y60 HydrophobicContact CG2-CD2 4.23Å; T58-Y60 HydrophobicContact CG2-CE1 3.86Å; T58-Y60 HydrophobicContact CG2-CE2 3.59Å; T58-Y60 WeakPolarHBondContact CG2-OH 3.35Å
59A97.6Very high96.1Very high0 Ų063.2 Ų63.20%036%0.359CS..EExtended strand (participates in β ladder)trans-95.9148.816700000110.6S1 C2 F9 M14 W16 V52S1-A59 CarbonylContact C-O 3.47Å; S1-A59 WeakPolarHBondContact CA-O 3.44Å; C2-A59 PolarHBondContact N-O 3.22Å; C2-A59 PolarHBondContact O-N 3.28Å; F9-A59 HydrophobicContact CE2-CB 4.33Å; F9-A59 HydrophobicContact CZ-CB 4.04Å; M14-A59 HydrophobicContact CB-CB 4.14Å; M14-A59 HydrophobicContact CG-CB 3.63Å; W16-A59 HydrophobicContact CZ2-CB 4.42Å; V52-A59 HydrophobicContact CG1-CB 4.22Å
60Y98.4Very high95.9Very high89 Ų8960.2 Ų60.235%0.34934%0.34SS..EExtended strand (participates in β ladder)trans-128.9145.5179.8-58.7-95.3000110.2S1 L50 T51 D53 T58S1-Y60 VanDerWaalsContact CB-CD1 3.42Å; S1-Y60 VanDerWaalsContact CB-CE1 3.44Å; L50-Y60 WeakPolarHBondContact CA-O 3.43Å; T51-Y60 PolarHBondContact N-O 2.84Å; T51-Y60 PolarHBondContact O-N 2.9Å; T51-Y60 WeakPolarHBondContact OG1-CB 3.42Å; D53-Y60 HydrophobicContact CB-CE2 3.86Å; T58-Y60 HydrophobicContact CG2-CD1 4.47Å; T58-Y60 HydrophobicContact CG2-CD2 4.23Å; T58-Y60 HydrophobicContact CG2-CE1 3.86Å; T58-Y60 HydrophobicContact CG2-CE2 3.59Å; T58-Y60 WeakPolarHBondContact CG2-OH 3.35Å
61M98.1Very high95.8Very high29 Ų2961.2 Ų61.214%0.14335%0.348CS..EExtended strand (participates in β ladder)trans-124.6120.5165177.5176.571.800106.8W16 I28 A48 T49 L50 L63 Y74W16-M61 HydrophobicContact CB-SD 3.75Å; W16-M61 HydrophobicContact CD2-CB 3.6Å; W16-M61 HydrophobicContact CD2-CE 4.23Å; W16-M61 HydrophobicContact CD2-CG 4.38Å; W16-M61 HydrophobicContact CD2-SD 3.97Å; W16-M61 HydrophobicContact CE3-CB 3.94Å; W16-M61 HydrophobicContact CE3-CE 3.76Å; W16-M61 HydrophobicContact CE3-SD 4.12Å; W16-M61 HydrophobicContact CG-CB 4.08Å; W16-M61 HydrophobicContact CG-CG 4.49Å; W16-M61 HydrophobicContact CG-SD 3.82Å; W16-M61 HydrophobicContact CH2-CB 4.14Å; W16-M61 HydrophobicContact CZ2-CB 3.83Å; W16-M61 HydrophobicContact CZ3-CB 4.2Å; W16-M61 HydrophobicContact CZ3-CE 4.34Å; I28-M61 HydrophobicContact CD1-CE 3.97Å; I28-M61 HydrophobicContact CD1-SD 3.77Å; I28-M61 HydrophobicContact CG2-SD 3.88Å; A48-M61 HydrophobicContact CB-CG 4.4Å; A48-M61 HydrophobicContact CB-SD 4.45Å; T49-M61 WeakPolarHBondContact O-CA 3.39Å; L50-M61 HydrophobicContact CD2-CB 3.7Å; L50-M61 HydrophobicContact CD2-CG 3.64Å; L50-M61 HydrophobicContact CD2-SD 4.22Å; M61-L63 HydrophobicContact CE-CD1 3.87Å; M61-L63 HydrophobicContact CE-CD2 4.06Å; M61-L63 HydrophobicContact CE-CG 3.98Å; M61-L63 HydrophobicContact CG-CD2 4.2Å; M61-L63 HydrophobicContact CG-CG 4.31Å; M61-L63 HydrophobicContact SD-CD2 4.02Å; M61-L63 HydrophobicContact SD-CG 4.44Å; M61-Y74 HydrophobicContact CE-CD1 3.57Å; M61-Y74 HydrophobicContact CE-CE1 4.13Å; M61-Y74 HydrophobicContact CE-CG 4.37Å
62Q98Very high95.8Very high135 Ų13558.1 Ų58.163%0.63133%0.33SS*.EExtended strand (participates in β ladder)trans-97128.6168.8-175.1176.121.600108A48 T49A48-Q62 WeakPolarHBondContact CA-O 2.87Å; T49-Q62 PolarHBondContact N-O 3.46Å; T49-Q62 PolarHBondContact O-N 3.43Å
63L96.3Very high95.8Very high43 Ų4358.4 Ų58.423%0.22533%0.331CS..EExtended strand (participates in β ladder)trans-106.7136.1174.6-66.8171000109.4K47 A48 M61 L66 Y74K47-L63 CarbonylContact O-C 3.53Å; K47-L63 VanDerWaalsContact O-CA 3.3Å; K47-L63 WeakPolarHBondContact O-CA 3.34Å; A48-L63 HydrophobicContact CB-CD2 4.02Å; M61-L63 HydrophobicContact CE-CD1 3.87Å; M61-L63 HydrophobicContact CE-CD2 4.06Å; M61-L63 HydrophobicContact CE-CG 3.98Å; M61-L63 HydrophobicContact CG-CD2 4.2Å; M61-L63 HydrophobicContact CG-CG 4.31Å; M61-L63 HydrophobicContact SD-CD2 4.02Å; M61-L63 HydrophobicContact SD-CG 4.44Å; L63-L66 HydrophobicContact CB-CD1 3.97Å; L63-L66 HydrophobicContact CB-CD2 3.79Å; L63-L66 HydrophobicContact CB-CG 4.1Å; L63-L66 HydrophobicContact CD1-CD1 4.43Å; L63-L66 HydrophobicContact CD1-CD2 4.29Å; L63-L66 HydrophobicContact CG-CD2 4.44Å; L63-Y74 HydrophobicContact CD1-CD1 4.19Å; L63-Y74 HydrophobicContact CD1-CE1 3.65Å
64S95Very high95.8Very high54 Ų5456.5 Ų56.538%0.37832%0.32SS..  trans-129.6159.9177.560.90000111.1K47 L66K47-S64 PolarHBondContact O-N 2.76Å; K47-S64 PolarHBondContact O-OG 2.94Å; S64-L66 VanDerWaalsContact C-N 3.26Å; S64-L66 PolarHBondContact O-N 2.91Å
65S91.8Very high95.9Very high103 Ų10353.4 Ų53.472%0.7231%0.306SS*.SBendtrans52.742.5176.9-54.80000113.5
66L92.6Very high95.9Very high55 Ų5548.9 Ų48.929%0.28827%0.274SS..  trans-72.7142.4-177.6-65.1-178.9000111.5L63 S64 D70 V99L63-L66 HydrophobicContact CB-CD1 3.97Å; L63-L66 HydrophobicContact CB-CD2 3.79Å; L63-L66 HydrophobicContact CB-CG 4.1Å; L63-L66 HydrophobicContact CD1-CD1 4.43Å; L63-L66 HydrophobicContact CD1-CD2 4.29Å; L63-L66 HydrophobicContact CG-CD2 4.44Å; S64-L66 VanDerWaalsContact C-N 3.26Å; S64-L66 PolarHBondContact O-N 2.91Å; L66-D70 HydrophobicContact CB-CB 4.43Å; L66-D70 HydrophobicContact CD2-CB 3.79Å; L66-V99 HydrophobicContact CB-CG1 4.23Å; L66-V99 HydrophobicContact CB-CG2 3.95Å; L66-V99 HydrophobicContact CD1-CG2 3.99Å
67T93.4Very high95.8Very high62 Ų6247.2 Ų47.238%0.3826%0.263SS..  trans-114.2172.7170.667.80000110.6E69 D70 V99T67-E69 PolarHBondContact O-N 2.92Å; T67-E69 VanDerWaalsContact O-N 3.15Å; T67-D70 PolarHBondContact N-OD2 3.02Å; T67-D70 WeakPolarHBondContact O-CB 3.4Å; T67-D70 PolarHBondContact O-N 2.89Å; T67-V99 WeakPolarHBondContact O-CB 3.4Å
68S93.5Very high95.5Very high75 Ų7546.3 Ų46.352%0.52425%0.253SS..G310 helixtrans-56.2-30.3176.153.10000113.1D70 S71 V99S68-D70 PolarHBondContact O-N 2.87Å; S68-S71 VanDerWaalsContact O-CB 3.3Å; S68-S71 WeakPolarHBondContact O-CB 3.38Å; S68-S71 PolarHBondContact O-N 3.48Å; S68-S71 VanDerWaalsContact O-N 3.11Å; S68-S71 PolarHBondContact O-OG 3.05Å; S68-V99 WeakPolarHBondContact CA-O 3.12Å
69E90.9Very high94.8Very high138 Ų13847 Ų4765%0.64526%0.256SS*.G310 helixtrans-67.7-13175.2-59.4-177.517200114.1R20 T67 S71R20-E69 PolarHBondContact NE-O 2.99Å; R20-E69 PolarHBondContact NH2-O 3.04Å; T67-E69 PolarHBondContact O-N 2.92Å; T67-E69 VanDerWaalsContact O-N 3.15Å; E69-S71 VanDerWaalsContact C-N 3.32Å
70D94Very high93.4Very high5 Ų549.9 Ų49.93%0.02727%0.272CS..G310 helixtrans-87.8-2.3174.2-64.3-50.9000112.6K18 K47 L66 T67 S68 A72 Y74K18-D70 IonicContact NZ-OD1 3.92Å; K18-D70 PolarHBondContact NZ-OD1 2.85Å; K47-D70 VanDerWaalsContact NZ-CG 3.33Å; K47-D70 IonicContact NZ-OD1 3.43Å; K47-D70 PolarHBondContact NZ-OD1 3.4Å; K47-D70 IonicContact NZ-OD2 2.84Å; K47-D70 PolarHBondContact NZ-OD2 2.87Å; L66-D70 HydrophobicContact CB-CB 4.43Å; L66-D70 HydrophobicContact CD2-CB 3.79Å; T67-D70 PolarHBondContact N-OD2 3.02Å; T67-D70 WeakPolarHBondContact O-CB 3.4Å; T67-D70 PolarHBondContact O-N 2.89Å; S68-D70 PolarHBondContact O-N 2.87Å; D70-A72 PolarHBondContact O-N 3.06Å; D70-Y74 WeakPolarHBondContact O-CE2 3.48Å; D70-Y74 PolarHBondContact O-OH 2.97Å
71S96.1Very high91.6Very high31 Ų3153.4 Ų53.422%0.21729%0.286CS..  trans-63.1119.6173.5-58.80000111S68 E69 V97 V99S68-S71 VanDerWaalsContact O-CB 3.3Å; S68-S71 WeakPolarHBondContact O-CB 3.38Å; S68-S71 PolarHBondContact O-N 3.48Å; S68-S71 VanDerWaalsContact O-N 3.11Å; S68-S71 PolarHBondContact O-OG 3.05Å; E69-S71 VanDerWaalsContact C-N 3.32Å; S71-V97 VanDerWaalsContact CA-O 3.27Å; S71-V97 WeakPolarHBondContact CA-O 3.26Å; S71-V99 PolarHBondContact OG-N 3.48Å; S71-V99 PolarHBondContact OG-O 2.88Å
72A97.4Very high89.5Confident6 Ų653.4 Ų53.45%0.0529%0.293CS..EExtended strand (participates in β ladder)trans-167.1170.5-172.200000111K18 Q19 R20 D70 Y74 V97K18-A72 HydrophobicContact CB-CB 4.12Å; K18-A72 HydrophobicContact CD-CB 4.47Å; Q19-A72 WeakPolarHBondContact O-CA 3.49Å; Q19-A72 WeakPolarHBondContact O-CB 3.39Å; R20-A72 HydrophobicContact CG-CB 4.19Å; D70-A72 PolarHBondContact O-N 3.06Å; A72-Y74 HydrophobicContact CB-CD2 4.28Å; A72-Y74 HydrophobicContact CB-CE2 3.75Å; A72-Y74 WeakPolarHBondContact O-CD2 3.3Å; A72-V97 PolarHBondContact N-O 2.92Å; A72-V97 PolarHBondContact O-N 3.49Å
73V98.2Very high87.1Confident44 Ų4452.6 Ų52.627%0.26730%0.299SS..EExtended strand (participates in β ladder)trans-88129.2160.3-172.40000108.5K18 Q19 Y75 T95K18-V73 CarbonylContact C-O 3.53Å; K18-V73 WeakPolarHBondContact CA-O 3.27Å; Q19-V73 PolarHBondContact N-O 3.13Å; Q19-V73 PolarHBondContact O-N 3.07Å; V73-Y75 HydrophobicContact CB-CE2 3.85Å; V73-Y75 HydrophobicContact CG1-CD1 4.46Å; V73-Y75 HydrophobicContact CG1-CD2 4.33Å; V73-Y75 HydrophobicContact CG1-CE1 3.77Å; V73-Y75 HydrophobicContact CG1-CE2 3.65Å; V73-Y75 WeakPolarHBondContact CG1-OH 3.41Å; V73-T95 WeakPolarHBondContact CA-O 3.22Å
74Y98.1Very high85.1Confident14 Ų1459.7 Ų59.76%0.05532%0.324CS..EExtended strand (participates in β ladder)trans-107.8129.7179.5-70.5-97.7000109.9V17 K18 I28 M61 L63 D70 A72 G94 T95 V97V17-Y74 CarbonylContact O-C 3.6Å; V17-Y74 WeakPolarHBondContact O-CA 3.24Å; K18-Y74 HydrophobicContact CB-CD1 3.75Å; K18-Y74 HydrophobicContact CB-CE1 3.67Å; K18-Y74 HydrophobicContact CB-CG 4.32Å; K18-Y74 HydrophobicContact CD-CE1 3.96Å; K18-Y74 HydrophobicContact CG-CE1 4.44Å; I28-Y74 HydrophobicContact CD1-CD1 3.72Å; I28-Y74 HydrophobicContact CD1-CE1 3.72Å; M61-Y74 HydrophobicContact CE-CD1 3.57Å; M61-Y74 HydrophobicContact CE-CE1 4.13Å; M61-Y74 HydrophobicContact CE-CG 4.37Å; L63-Y74 HydrophobicContact CD1-CD1 4.19Å; L63-Y74 HydrophobicContact CD1-CE1 3.65Å; D70-Y74 WeakPolarHBondContact O-CE2 3.48Å; D70-Y74 PolarHBondContact O-OH 2.97Å; A72-Y74 HydrophobicContact CB-CD2 4.28Å; A72-Y74 HydrophobicContact CB-CE2 3.75Å; A72-Y74 WeakPolarHBondContact O-CD2 3.3Å; Y74-G94 CarbonylContact O-C 3.47Å; Y74-G94 WeakPolarHBondContact O-CA 3.45Å; Y74-T95 PolarHBondContact N-O 3.39Å; Y74-T95 PolarHBondContact O-N 2.58Å; Y74-V97 HydrophobicContact CD2-CB 3.82Å; Y74-V97 HydrophobicContact CD2-CG2 3.64Å; Y74-V97 HydrophobicContact CE2-CB 3.72Å; Y74-V97 HydrophobicContact CE2-CG1 4.46Å; Y74-V97 HydrophobicContact CE2-CG2 3.99Å; Y74-V97 HydrophobicContact CG-CG2 4.48Å
75Y97.5Very high83.1Confident44 Ų4465.3 Ų65.317%0.17334%0.338CS..EExtended strand (participates in β ladder)trans-118.1147.9-179-54.3-90.4000110W16 V17 Q19 V73 W91W16-Y75 WeakPolarHBondContact CA-O 3.38Å; V17-Y75 PolarHBondContact N-O 2.62Å; V17-Y75 PolarHBondContact O-N 2.86Å; Q19-Y75 HydrophobicContact CB-CE2 3.77Å; Q19-Y75 PolarHBondContact OE1-OH 3.1Å; V73-Y75 HydrophobicContact CB-CE2 3.85Å; V73-Y75 HydrophobicContact CG1-CD1 4.46Å; V73-Y75 HydrophobicContact CG1-CD2 4.33Å; V73-Y75 HydrophobicContact CG1-CE1 3.77Å; V73-Y75 HydrophobicContact CG1-CE2 3.65Å; V73-Y75 WeakPolarHBondContact CG1-OH 3.41Å; Y75-W91 HydrophobicContact CD1-CE3 4.37Å; Y75-W91 HydrophobicContact CD2-CZ3 4.38Å; Y75-W91 AromaticContact CG-CE3 3.98Å; Y75-W91 HydrophobicContact CG-CE3 3.98Å; Y75-W91 HydrophobicContact CG-CZ3 4.13Å
76C95.9Very high81.5Confident15 Ų1571.1 Ų71.110%0.10135%0.346CS..EExtended strand (participates in β ladder)trans-101.3146.6157.459.80000109.1C2 M14 H15 W16 G92C2-C76 HydrophobicContact CB-CB 3.39Å; C2-C76 WeakPolarHBondContact CB-SG 3.44Å; C2-C76 WeakPolarHBondContact SG-CB 3.48Å; C2-C76 CovalentContact SG-SG 2.03Å; C2-C76 PolarHBondContact SG-SG 3Å; M14-C76 HydrophobicContact SD-CB 3.82Å; H15-C76 CarbonylContact O-C 3.52Å; H15-C76 WeakPolarHBondContact O-CA 3.35Å; W16-C76 HydrophobicContact CE3-CB 4.24Å; W16-C76 HydrophobicContact CH2-CB 4.3Å; W16-C76 HydrophobicContact CZ3-CB 4.14Å; C76-G92 PolarHBondContact O-N 3.27Å
77A94.1Very high80.2Confident1 Ų170.4 Ų70.41%0.00835%0.348CS..EExtended strand (participates in β ladder)trans-139.3147.117500000111.4M14 H15 M88 Y90 W91M14-A77 VanDerWaalsContact SD-O 3.36Å; H15-A77 HydrophobicContact CB-CB 4.46Å; H15-A77 PolarHBondContact N-O 2.81Å; H15-A77 PolarHBondContact O-N 3.31Å; A77-M88 HydrophobicContact CB-CB 3.96Å; A77-M88 HydrophobicContact CB-CG 4.18Å; A77-M88 HydrophobicContact CB-SD 3.91Å; A77-Y90 CarbonylContact C-O 3.58Å; A77-Y90 WeakPolarHBondContact CA-O 3.48Å; A77-W91 HydrophobicContact CB-CD2 3.74Å; A77-W91 HydrophobicContact CB-CE3 4.03Å; A77-W91 HydrophobicContact CB-CG 4.14Å; A77-W91 HydrophobicContact CB-CH2 4.39Å; A77-W91 HydrophobicContact CB-CZ2 4.12Å; A77-W91 HydrophobicContact CB-CZ3 4.35Å
78R90.4Very high79.4Confident22 Ų2270.1 Ų70.18%0.08334%0.343CS..EExtended strand (participates in β ladder)trans-97.7134.9173.8-166.9-164.481.7-166.711108.9Y7 Y12 D80 M88 D89 Y90Y7-R78 HydrophobicContact CE2-CG 4.21Å; Y12-R78 HydrophobicContact CD1-CG 4.42Å; Y12-R78 HydrophobicContact CG-CG 4.01Å; R78-D80 IonicContact CZ-OD1 2.62Å; R78-D80 IonicContact NH2-OD1 3.39Å; R78-D80 PolarHBondContact NH2-OD1 2.81Å; R78-M88 CarbonylContact O-C 3.58Å; R78-M88 WeakPolarHBondContact O-CA 3.48Å; R78-D89 PolarHBondContact O-N 2.83Å; R78-Y90 VanDerWaalsContact CZ-CE2 3.46Å; R78-Y90 PolarHBondContact N-O 3.41Å; R78-Y90 VanDerWaalsContact NH2-CD2 3.28Å
79D83.9Confident78.4Confident23 Ų2370.3 Ų70.312%0.12334%0.338CS..EExtended strand (participates in β ladder)trans-85.5141.2165.8-170.119.2000109.6Y12 W13Y12-D79 WeakPolarHBondContact CD1-O 3.44Å; W13-D79 HydrophobicContact CB-CB 4.39Å; W13-D79 PolarHBondContact O-N 3.16Å
80D67.8Low77.9Confident59 Ų5970.4 Ų70.432%0.31633%0.334SS..PPolyproline II helixtrans-93.6122.7174.7-154.546.4000110.2Y12 R78 G82 D89Y12-D80 WeakPolarHBondContact CE1-OD1 3.49Å; R78-D80 IonicContact CZ-OD1 2.62Å; R78-D80 IonicContact NH2-OD1 3.39Å; R78-D80 PolarHBondContact NH2-OD1 2.81Å; D80-G82 PolarHBondContact O-N 2.8Å; D80-D89 HydrophobicContact CB-CB 4.33Å; D80-D89 WeakPolarHBondContact CB-OD2 3.42Å
81Y59.5Low77.8Confident164 Ų16474.9 Ų74.964%0.64335%0.35SS*.  trans-78.385.1-175.1-133.4-84.4000110.1W13W13-Y81 AromaticContact CD1-CE2 3.8Å; W13-Y81 AromaticContact NE1-CE2 3.83Å
82G54.7Low77.6Confident29 Ų2974.9 Ų74.930%0.29936%0.355SS..BIsolated β-bridgetrans-120.2145.9168.800000111.2D80 Y84 Y85D80-G82 PolarHBondContact O-N 2.8Å; G82-Y84 PolarHBondContact O-N 3.35Å; G82-Y85 PolarHBondContact O-N 3.04Å
83P47.3Very low77.4Confident118 Ų11883.7 Ų83.777%0.76640%0.395SS*.THydrogen-bonded Turntrans-63.73.1-17621.8-29.9000115.6
84Y54.8Low77.3Confident191 Ų19182.7 Ų82.775%0.74939%0.394SS*.THydrogen-bonded Turntrans-139.21-171.4-62-70.5000115.6G82G82-Y84 PolarHBondContact O-N 3.35Å
85Y53.5Low77.3Confident172 Ų17286.6 Ų86.668%0.67542%0.419SS*.BIsolated β-bridgetrans-138.1128.4-174.6-62.9-74.1000112.6G82 A87G82-Y85 PolarHBondContact O-N 3.04Å; Y85-A87 VanDerWaalsContact C-N 3.32Å
86Y58.7Low77.3Confident226 Ų22688.5 Ų88.589%0.88644%0.439SS*.  trans-99.735.8171.4-62.2-77.7000110.6
87A64.8Low77.3Confident39 Ų3989.9 Ų89.932%0.32245%0.447SS..  trans-92.5123.7-169.500000110.1Y85 D89Y85-A87 VanDerWaalsContact C-N 3.32Å; A87-D89 VanDerWaalsContact C-N 3.29Å; A87-D89 WeakPolarHBondContact CB-OD1 3.37Å; A87-D89 PolarHBondContact O-N 3.41Å
88M77Confident77.4Confident56 Ų5695.3 Ų95.328%0.27648%0.48SS..EExtended strand (participates in β ladder)trans-73.788.3170.2-67.2-177.9-163.200108.4H15 V17 A77 R78 W91H15-M88 HydrophobicContact CB-CE 3.96Å; H15-M88 HydrophobicContact CB-SD 4.1Å; H15-M88 WeakPolarHBondContact ND1-CE 3.31Å; V17-M88 HydrophobicContact CG2-CE 4.43Å; V17-M88 HydrophobicContact CG2-SD 4.03Å; A77-M88 HydrophobicContact CB-CB 3.96Å; A77-M88 HydrophobicContact CB-CG 4.18Å; A77-M88 HydrophobicContact CB-SD 3.91Å; R78-M88 CarbonylContact O-C 3.58Å; R78-M88 WeakPolarHBondContact O-CA 3.48Å; M88-W91 HydrophobicContact CB-CZ2 3.77Å; M88-W91 HydrophobicContact CG-CZ2 4.32Å; M88-W91 PolarHBondContact O-NE1 3.29Å; M88-W91 HydrophobicContact SD-CH2 3.93Å; M88-W91 HydrophobicContact SD-CZ2 3.6Å
89D72.1Confident77.5Confident80 Ų8095.8 Ų95.843%0.42849%0.485SS..EExtended strand (participates in β ladder)trans-79.6-23.5-168.6-71.3-17.7000113.5R78 D80 A87R78-D89 PolarHBondContact O-N 2.83Å; D80-D89 HydrophobicContact CB-CB 4.33Å; D80-D89 WeakPolarHBondContact CB-OD2 3.42Å; A87-D89 VanDerWaalsContact C-N 3.29Å; A87-D89 WeakPolarHBondContact CB-OD1 3.37Å; A87-D89 PolarHBondContact O-N 3.41Å
90Y81Confident77.8Confident140 Ų14099.5 Ų99.555%0.54951%0.513SS..EExtended strand (participates in β ladder)trans-129.9123.9-178.6-65.2-89.2000111.6A77 R78A77-Y90 CarbonylContact C-O 3.58Å; A77-Y90 WeakPolarHBondContact CA-O 3.48Å; R78-Y90 VanDerWaalsContact CZ-CE2 3.46Å; R78-Y90 PolarHBondContact N-O 3.41Å; R78-Y90 VanDerWaalsContact NH2-CD2 3.28Å
91W90.7Very high78.6Confident99 Ų99101.7 Ų101.738%0.37553%0.533SS..EExtended strand (participates in β ladder)trans-114.1138.5-179.6-69.171.7000110.9V17 L25 Y75 A77 M88V17-W91 HydrophobicContact CB-CH2 3.94Å; V17-W91 HydrophobicContact CB-CZ3 3.79Å; V17-W91 HydrophobicContact CG1-CH2 3.93Å; V17-W91 HydrophobicContact CG1-CZ3 4Å; V17-W91 HydrophobicContact CG2-CH2 3.71Å; V17-W91 HydrophobicContact CG2-CZ3 3.97Å; L25-W91 HydrophobicContact CD1-CH2 3.88Å; L25-W91 HydrophobicContact CD1-CZ2 4.38Å; L25-W91 HydrophobicContact CD2-CZ3 4.5Å; Y75-W91 HydrophobicContact CD1-CE3 4.37Å; Y75-W91 HydrophobicContact CD2-CZ3 4.38Å; Y75-W91 AromaticContact CG-CE3 3.98Å; Y75-W91 HydrophobicContact CG-CE3 3.98Å; Y75-W91 HydrophobicContact CG-CZ3 4.13Å; A77-W91 HydrophobicContact CB-CD2 3.74Å; A77-W91 HydrophobicContact CB-CE3 4.03Å; A77-W91 HydrophobicContact CB-CG 4.14Å; A77-W91 HydrophobicContact CB-CH2 4.39Å; A77-W91 HydrophobicContact CB-CZ2 4.12Å; A77-W91 HydrophobicContact CB-CZ3 4.35Å; M88-W91 HydrophobicContact CB-CZ2 3.77Å; M88-W91 HydrophobicContact CG-CZ2 4.32Å; M88-W91 PolarHBondContact O-NE1 3.29Å; M88-W91 HydrophobicContact SD-CH2 3.93Å; M88-W91 HydrophobicContact SD-CZ2 3.6Å
92G91.8Very high79.3Confident30 Ų30102.5 Ų102.531%0.30954%0.543SS..  trans-66.9162.616300000111.1C76 G94C76-G92 PolarHBondContact O-N 3.27Å; G92-G94 PolarHBondContact O-N 3.13Å
93Q94.3Very high79.9Confident191 Ų191106.2 Ų106.289%0.89356%0.564SS**  trans-62.7-11.9179.8-65.2-61.2-47.700114.4
94G95.8Very high80.2Confident23 Ų23110 Ų11024%0.23757%0.571CS.*  trans81.9163.9-174.100000112.9Y74 G92Y74-G94 CarbonylContact O-C 3.47Å; Y74-G94 WeakPolarHBondContact O-CA 3.45Å; G92-G94 PolarHBondContact O-N 3.13Å
95T97.3Very high80.1Confident96 Ų96109.5 Ų109.559%0.58960%0.596SS**EExtended strand (participates in β ladder)trans-143126.6175.9-66.30000109.1V73 Y74V73-T95 WeakPolarHBondContact CA-O 3.22Å; Y74-T95 PolarHBondContact N-O 3.39Å; Y74-T95 PolarHBondContact O-N 2.58Å
96S97.4Very high81.5Confident84 Ų84106.4 Ų106.459%0.58759%0.592SS**EExtended strand (participates in β ladder)trans-73.2128.7175.2-173.10000109.9
97V96.3Very high82.7Confident45 Ų45100.1 Ų100.127%0.27358%0.577SS.*EExtended strand (participates in β ladder)trans-118.8125.3168.9179.40000107.4S71 A72 Y74 V99S71-V97 VanDerWaalsContact CA-O 3.27Å; S71-V97 WeakPolarHBondContact CA-O 3.26Å; A72-V97 PolarHBondContact N-O 2.92Å; A72-V97 PolarHBondContact O-N 3.49Å; Y74-V97 HydrophobicContact CD2-CB 3.82Å; Y74-V97 HydrophobicContact CD2-CG2 3.64Å; Y74-V97 HydrophobicContact CE2-CB 3.72Å; Y74-V97 HydrophobicContact CE2-CG1 4.46Å; Y74-V97 HydrophobicContact CE2-CG2 3.99Å; Y74-V97 HydrophobicContact CG-CG2 4.48Å; V97-V99 HydrophobicContact CG1-CG2 4.28Å
98T95.9Very high83.7Confident114 Ų114103.5 Ų103.570%0.69959%0.591SS**  trans-118128.2177.9-56.20000108.9
99V93.4Very high84.1Confident32 Ų32106.3 Ų106.319%0.19461%0.609CS.*  trans-119.4115.5179.8-174.90000107.3L66 T67 S68 S71 V97L66-V99 HydrophobicContact CB-CG1 4.23Å; L66-V99 HydrophobicContact CB-CG2 3.95Å; L66-V99 HydrophobicContact CD1-CG2 3.99Å; T67-V99 WeakPolarHBondContact O-CB 3.4Å; S68-V99 WeakPolarHBondContact CA-O 3.12Å; S71-V99 PolarHBondContact OG-N 3.48Å; S71-V99 PolarHBondContact OG-O 2.88Å; V97-V99 HydrophobicContact CG1-CG2 4.28Å
100S90.9Very high84.8Confident101 Ų101107.9 Ų107.971%0.70662%0.621SS**  trans-107.7142.3175.850.70000110
101S84.1Confident85.1Confident105 Ų105105.8 Ų105.873%0.73463%0.625SS**  trans-69.4128.9164.250.20000109S103S101-S103 PolarHBondContact O-N 3.33Å
102E74.3Confident84.7Confident182 Ų182106.3 Ų106.385%0.8564%0.643SS**  trans-69.2124162.9-89.7178.3160.500108.9Q104E102-Q104 PolarHBondContact O-N 2.64Å
103S66Low84.1Confident106 Ų106112.2 Ų112.274%0.74167%0.669SS**  trans-72.5113.5158.750.70000107.2S101 S105S101-S103 PolarHBondContact O-N 3.33Å; S103-S105 PolarHBondContact O-N 2.75Å
104Q54.8Low83.3Confident198 Ų198105.6 Ų105.693%0.92565%0.65SS**  trans-67.4103.4162.5-70.1-178.517.800106.9E102E102-Q104 PolarHBondContact O-N 2.64Å
105S53Low82.1Confident181 Ų181113.1 Ų113.1100%1.26669%0.688SS**  trans-860164.860.60000110.1S103S103-S105 PolarHBondContact O-N 2.75Å

Retrieved 105 of 105 residues in 167.9 ms (Link to these results)

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