X5J4F0_MOUSE Loading...

IgM heavy chain VDJ region

AlphaFold DB , UniProt , Accession X5J4F0, Species MOUSE (Mus musculus, Mouse), Gene n/a, Length 100 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1T96.7Very high94.3Very high117 Ų11762.7 Ų62.772%0.71841%0.411SS*.  0146.20-56.20000109.3H58 F60T1-H58 HydrophobicContact CG2-CB 4.2Å; T1-F60 HydrophobicContact CG2-CB 4.49Å
2C97.4Very high93.7Very high16 Ų1660.8 Ų60.811%0.10841%0.41CS..EExtended strand (participates in β ladder)trans-126125.9172.4-176.10000109W17 H58 F59 C76C2-W17 HydrophobicContact CB-CH2 3.97Å; C2-W17 HydrophobicContact CB-CZ2 3.9Å; C2-H58 WeakPolarHBondContact O-CA 3.47Å; C2-F59 HydrophobicContact CB-CD1 4.17Å; C2-F59 HydrophobicContact CB-CD2 4.42Å; C2-F59 HydrophobicContact CB-CE1 3.72Å; C2-F59 HydrophobicContact CB-CE2 3.99Å; C2-F59 HydrophobicContact CB-CZ 3.66Å; C2-F59 PolarHBondContact N-O 3.3Å; C2-F59 PolarHBondContact O-N 3.21Å; C2-F59 VanDerWaalsContact SG-CE1 3.59Å; C2-F59 VanDerWaalsContact SG-CZ 3.54Å; C2-C76 HydrophobicContact CB-CB 3.37Å; C2-C76 WeakPolarHBondContact CB-SG 3.45Å; C2-C76 WeakPolarHBondContact SG-CB 3.38Å; C2-C76 CovalentContact SG-SG 2.04Å; C2-C76 PolarHBondContact SG-SG 3.33Å
3T97Very high93.5Very high78 Ų7861.1 Ų61.148%0.47940%0.398SS..EExtended strand (participates in β ladder)trans-97.5129.5177.5-61.50000108.9T5 H58T3-T5 HydrophobicContact CG2-CG2 4.26Å; T3-H58 VanDerWaalsContact CG2-NE2 3.33Å; T3-H58 WeakPolarHBondContact CG2-NE2 3.35Å; T3-H58 PolarHBondContact OG1-CD2 3.3Å; T3-H58 PolarHBondContact OG1-CE1 2.86Å; T3-H58 PolarHBondContact OG1-NE2 3.02Å
4V95.7Very high93.5Very high20 Ų2056.8 Ų56.812%0.12137%0.37CS..  trans-98.7131.4174.9-177.30000108.9Y7 I9 W15 N57 F59V4-Y7 VanDerWaalsContact CG1-O 3.3Å; V4-Y7 WeakPolarHBondContact CG1-O 3.38Å; V4-I9 HydrophobicContact CB-CG2 3.81Å; V4-I9 HydrophobicContact CG1-CG2 4.46Å; V4-I9 HydrophobicContact CG2-CG2 3.5Å; V4-W15 HydrophobicContact CB-CH2 4.44Å; V4-W15 HydrophobicContact CG1-CH2 3.76Å; V4-W15 HydrophobicContact CG1-CZ3 4.14Å; V4-W15 HydrophobicContact CG2-CE3 4Å; V4-W15 HydrophobicContact CG2-CH2 3.88Å; V4-W15 HydrophobicContact CG2-CZ3 3.6Å; V4-N57 PolarHBondContact N-O 3.11Å; V4-N57 VanDerWaalsContact N-O 3.13Å; V4-N57 PolarHBondContact O-ND2 2.92Å; V4-F59 HydrophobicContact CG2-CD1 4.11Å; V4-F59 HydrophobicContact CG2-CE1 3.73Å
5T94.1Very high93.6Very high122 Ų12253.7 Ų53.775%0.74835%0.348SS*.  trans-120.9139.6178.854.80000109.7T3 Y7T3-T5 HydrophobicContact CG2-CG2 4.26Å; T5-Y7 PolarHBondContact O-N 3.39Å
6G92.1Very high93.7Very high92 Ų9251.4 Ų51.495%0.94833%0.331SS*.SBendtrans74.75.6179.200000115.2
7Y91.2Very high94Very high85 Ų8549.2 Ų49.233%0.33332%0.315SS..SBendtrans-154.5148.9178-163.5-95.9000111V4 T5 S11 Y13 W15 N57V4-Y7 VanDerWaalsContact CG1-O 3.3Å; V4-Y7 WeakPolarHBondContact CG1-O 3.38Å; T5-Y7 PolarHBondContact O-N 3.39Å; Y7-S11 WeakPolarHBondContact CE1-O 3.36Å; Y7-S11 VanDerWaalsContact OH-CB 3.24Å; Y7-S11 WeakPolarHBondContact OH-CB 3.41Å; Y7-S11 PolarHBondContact OH-O 3.17Å; Y7-Y13 HydrophobicContact CD1-CD2 4.48Å; Y7-Y13 AromaticContact CE1-CD2 3.5Å; Y7-Y13 HydrophobicContact CE1-CD2 3.5Å; Y7-Y13 AromaticContact CE1-CE2 3.97Å; Y7-Y13 HydrophobicContact CE1-CE2 3.97Å; Y7-Y13 HydrophobicContact CE2-CE2 4.16Å; Y7-Y13 AromaticContact CZ-CD2 3.52Å; Y7-Y13 AromaticContact CZ-CE2 3.51Å; Y7-Y13 VanDerWaalsContact OH-CD2 3.28Å; Y7-Y13 WeakPolarHBondContact OH-CD2 3.46Å; Y7-Y13 WeakPolarHBondContact OH-CE2 3.37Å; Y7-W15 AromaticContact CD1-CH2 3.99Å; Y7-W15 HydrophobicContact CD1-CH2 3.99Å; Y7-W15 HydrophobicContact CD1-CZ2 4.02Å; Y7-W15 HydrophobicContact CE1-CZ2 4.33Å; Y7-N57 PolarHBondContact O-ND2 3.11Å
8S94.3Very high94.2Very high44 Ų4446.8 Ų46.831%0.30830%0.299SS..  trans-89.7133.7177.3177.70000112.3T10 S11 N57S8-T10 PolarHBondContact O-N 2.87Å; S8-T10 VanDerWaalsContact O-N 3.12Å; S8-T10 PolarHBondContact OG-N 3.24Å; S8-T10 PolarHBondContact OG-OG1 3.45Å; S8-S11 WeakPolarHBondContact CB-OG 3.28Å; S8-S11 PolarHBondContact O-N 3.09Å; S8-S11 VanDerWaalsContact O-N 3.15Å; S8-N57 WeakPolarHBondContact CA-OD1 3.41Å
9I94.6Very high94.3Very high0 Ų045.1 Ų45.10%029%0.286CS..THydrogen-bonded Turntrans-64.8-14.5176.264.6175000114.1V4 W15 Y34 H52 T54 N57 H58 F59V4-I9 HydrophobicContact CB-CG2 3.81Å; V4-I9 HydrophobicContact CG1-CG2 4.46Å; V4-I9 HydrophobicContact CG2-CG2 3.5Å; I9-W15 HydrophobicContact CB-CZ2 4.16Å; I9-W15 HydrophobicContact CG2-CD2 4.33Å; I9-W15 HydrophobicContact CG2-CZ2 3.99Å; I9-W15 PolarHBondContact O-NE1 3.14Å; I9-Y34 WeakPolarHBondContact O-CA 3.35Å; I9-H52 HydrophobicContact CD1-CB 3.76Å; I9-T54 HydrophobicContact CD1-CG2 4.27Å; I9-T54 HydrophobicContact CG1-CG2 4.42Å; I9-N57 WeakPolarHBondContact CG2-OD1 3.17Å; I9-N57 PolarHBondContact N-OD1 2.8Å; I9-H58 WeakPolarHBondContact CD1-O 3.03Å; I9-F59 HydrophobicContact CG2-CD1 4.37Å
10T94.1Very high94.5Very high65 Ų6545.2 Ų45.240%0.39928%0.282SS..THydrogen-bonded Turntrans-96.18.6178.357.90000113.5S8 T54S8-T10 PolarHBondContact O-N 2.87Å; S8-T10 VanDerWaalsContact O-N 3.12Å; S8-T10 PolarHBondContact OG-N 3.24Å; S8-T10 PolarHBondContact OG-OG1 3.45Å; T10-T54 HydrophobicContact CG2-CG2 3.42Å; T10-T54 VanDerWaalsContact CG2-CG2 3.42Å
11S90.1Very high94.6Very high51 Ų5144.6 Ų44.636%0.35728%0.276SS..SBendtrans-105.179-175.8-62.20000112.7Y7 S8 Y13Y7-S11 WeakPolarHBondContact CE1-O 3.36Å; Y7-S11 VanDerWaalsContact OH-CB 3.24Å; Y7-S11 WeakPolarHBondContact OH-CB 3.41Å; Y7-S11 PolarHBondContact OH-O 3.17Å; S8-S11 WeakPolarHBondContact CB-OG 3.28Å; S8-S11 PolarHBondContact O-N 3.09Å; S8-S11 VanDerWaalsContact O-N 3.15Å; S11-Y13 VanDerWaalsContact C-N 3.3Å; S11-Y13 VanDerWaalsContact O-CD2 3.32Å; S11-Y13 WeakPolarHBondContact O-CD2 3.41Å; S11-Y13 PolarHBondContact O-N 2.88Å; S11-Y13 VanDerWaalsContact O-N 3.07Å
12G87.1Confident94.3Very high39 Ų3944.1 Ų44.140%0.40228%0.275SS..SBendtrans70.46158.400000118.7Y34G12-Y34 VanDerWaalsContact CA-CD1 3.49Å; G12-Y34 VanDerWaalsContact N-CG 3.34Å
13Y91.3Very high94.1Very high65 Ų6546.9 Ų46.926%0.25531%0.306SS..EExtended strand (participates in β ladder)trans-121.3163.2178.9-69.4-70.9000112.6Y7 S11 Y34 R78 G79Y7-Y13 HydrophobicContact CD1-CD2 4.48Å; Y7-Y13 AromaticContact CE1-CD2 3.5Å; Y7-Y13 HydrophobicContact CE1-CD2 3.5Å; Y7-Y13 AromaticContact CE1-CE2 3.97Å; Y7-Y13 HydrophobicContact CE1-CE2 3.97Å; Y7-Y13 HydrophobicContact CE2-CE2 4.16Å; Y7-Y13 AromaticContact CZ-CD2 3.52Å; Y7-Y13 AromaticContact CZ-CE2 3.51Å; Y7-Y13 VanDerWaalsContact OH-CD2 3.28Å; Y7-Y13 WeakPolarHBondContact OH-CD2 3.46Å; Y7-Y13 WeakPolarHBondContact OH-CE2 3.37Å; S11-Y13 VanDerWaalsContact C-N 3.3Å; S11-Y13 VanDerWaalsContact O-CD2 3.32Å; S11-Y13 WeakPolarHBondContact O-CD2 3.41Å; S11-Y13 PolarHBondContact O-N 2.88Å; S11-Y13 VanDerWaalsContact O-N 3.07Å; Y13-Y34 WeakPolarHBondContact O-CB 3.43Å; Y13-Y34 PolarHBondContact O-N 3.12Å; Y13-R78 HydrophobicContact CD1-CG 4.24Å; Y13-R78 HydrophobicContact CD2-CG 4.39Å; Y13-R78 HydrophobicContact CG-CG 3.89Å; Y13-G79 WeakPolarHBondContact CD1-O 3.19Å
14D92.9Very high93.6Very high1 Ų149.8 Ų49.81%0.00532%0.319CS..EExtended strand (participates in β ladder)trans-100.9144.1172.4-66.1-18.3000110.6H16 Y31 S33 R78 G79 Y81D14-H16 WeakPolarHBondContact CB-NE2 3.46Å; D14-H16 PolarHBondContact O-CD2 2.75Å; D14-Y31 HydrophobicContact CB-CD2 4.07Å; D14-Y31 HydrophobicContact CB-CG 4.3Å; D14-S33 WeakPolarHBondContact OD1-CA 3.13Å; D14-S33 WeakPolarHBondContact OD1-CB 3.36Å; D14-R78 WeakPolarHBondContact O-CA 3.24Å; D14-G79 PolarHBondContact N-O 2.81Å; D14-G79 PolarHBondContact O-N 3.45Å; D14-Y81 WeakPolarHBondContact OD1-CD2 2.92Å
15W95.4Very high93.5Very high11 Ų1154.9 Ų54.94%0.04234%0.339CS..EExtended strand (participates in β ladder)trans-113.8108-176.6-57.5101.2000109.4V4 Y7 I9 Y31 I32 F59 R78V4-W15 HydrophobicContact CB-CH2 4.44Å; V4-W15 HydrophobicContact CG1-CH2 3.76Å; V4-W15 HydrophobicContact CG1-CZ3 4.14Å; V4-W15 HydrophobicContact CG2-CE3 4Å; V4-W15 HydrophobicContact CG2-CH2 3.88Å; V4-W15 HydrophobicContact CG2-CZ3 3.6Å; Y7-W15 AromaticContact CD1-CH2 3.99Å; Y7-W15 HydrophobicContact CD1-CH2 3.99Å; Y7-W15 HydrophobicContact CD1-CZ2 4.02Å; Y7-W15 HydrophobicContact CE1-CZ2 4.33Å; I9-W15 HydrophobicContact CB-CZ2 4.16Å; I9-W15 HydrophobicContact CG2-CD2 4.33Å; I9-W15 HydrophobicContact CG2-CZ2 3.99Å; I9-W15 PolarHBondContact O-NE1 3.14Å; W15-Y31 CarbonylContact O-C 3.49Å; W15-Y31 WeakPolarHBondContact O-CA 3.48Å; W15-Y31 WeakPolarHBondContact O-CB 3.39Å; W15-I32 HydrophobicContact CB-CG2 4.05Å; W15-I32 PolarHBondContact N-O 2.87Å; W15-I32 PolarHBondContact O-N 2.8Å; W15-F59 HydrophobicContact CB-CD1 3.94Å; W15-F59 HydrophobicContact CB-CD2 3.72Å; W15-F59 HydrophobicContact CB-CE1 3.89Å; W15-F59 HydrophobicContact CB-CE2 3.67Å; W15-F59 HydrophobicContact CB-CG 3.84Å; W15-F59 HydrophobicContact CB-CZ 3.72Å; W15-F59 HydrophobicContact CD2-CD1 4.18Å; W15-F59 AromaticContact CD2-CE1 3.88Å; W15-F59 HydrophobicContact CD2-CE1 3.88Å; W15-F59 HydrophobicContact CD2-CZ 4.35Å; W15-F59 HydrophobicContact CE3-CD1 4.26Å; W15-F59 AromaticContact CE3-CE1 3.51Å; W15-F59 HydrophobicContact CE3-CE1 3.51Å; W15-F59 AromaticContact CE3-CZ 3.89Å; W15-F59 HydrophobicContact CE3-CZ 3.89Å; W15-F59 HydrophobicContact CG-CD1 4.04Å; W15-F59 HydrophobicContact CG-CE1 4.04Å; W15-F59 HydrophobicContact CG-CG 4.32Å; W15-F59 HydrophobicContact CG-CZ 4.32Å; W15-F59 HydrophobicContact CZ3-CE1 4.37Å; W15-R78 HydrophobicContact CE3-CB 4.16Å; W15-R78 HydrophobicContact CE3-CG 4.19Å; W15-R78 HydrophobicContact CH2-CB 4.4Å; W15-R78 HydrophobicContact CH2-CG 3.86Å; W15-R78 HydrophobicContact CZ2-CG 4.46Å; W15-R78 HydrophobicContact CZ3-CB 3.76Å; W15-R78 HydrophobicContact CZ3-CG 3.7Å
16H96.1Very high93.5Very high16 Ų1654.1 Ų54.17%0.07433%0.33CS..EExtended strand (participates in β ladder)trans-99.6151.2-169.4-61.4-106.8000111.6D14 I18 W28 G30 Y31 C76 A77 M89D14-H16 WeakPolarHBondContact CB-NE2 3.46Å; D14-H16 PolarHBondContact O-CD2 2.75Å; H16-I18 HydrophobicContact CB-CD1 3.83Å; H16-W28 AromaticContact ND1-CD1 3.94Å; H16-W28 AromaticContact ND1-NE1 3.3Å; H16-W28 PolarHBondContact ND1-NE1 2.82Å; H16-G30 WeakPolarHBondContact CA-O 3.44Å; H16-Y31 AromaticContact CE1-CD1 3.76Å; H16-Y31 AromaticContact CE1-CG 3.99Å; H16-C76 CarbonylContact O-C 3.44Å; H16-C76 VanDerWaalsContact O-CA 3.32Å; H16-C76 WeakPolarHBondContact O-CA 3.28Å; H16-A77 HydrophobicContact CB-CB 4.49Å; H16-A77 PolarHBondContact N-O 2.78Å; H16-A77 PolarHBondContact O-N 2.93Å; H16-M89 HydrophobicContact CB-CE 3.84Å; H16-M89 HydrophobicContact CB-SD 4.36Å
17W97.8Very high93.7Very high15 Ų1551.3 Ų51.36%0.05729%0.292CS..EExtended strand (participates in β ladder)trans-114.8133165.3-75.195.3000110.1C2 M29 G30 F59 L61 Y75 C76C2-W17 HydrophobicContact CB-CH2 3.97Å; C2-W17 HydrophobicContact CB-CZ2 3.9Å; W17-M29 HydrophobicContact CB-CB 4.16Å; W17-M29 WeakPolarHBondContact O-CB 3.38Å; W17-M29 PolarHBondContact O-N 2.88Å; W17-G30 PolarHBondContact N-O 2.77Å; W17-F59 AromaticContact CE2-CD2 3.98Å; W17-F59 AromaticContact CE2-CE2 3.9Å; W17-F59 HydrophobicContact CZ2-CD2 4.22Å; W17-F59 HydrophobicContact CZ2-CE2 4.17Å; W17-F59 AromaticContact NE1-CD2 3.4Å; W17-F59 AromaticContact NE1-CE2 3.6Å; W17-L61 HydrophobicContact CB-CD2 4.27Å; W17-L61 HydrophobicContact CD2-CB 3.57Å; W17-L61 HydrophobicContact CD2-CD2 4.1Å; W17-L61 HydrophobicContact CD2-CG 4.4Å; W17-L61 HydrophobicContact CE3-CB 4.14Å; W17-L61 HydrophobicContact CE3-CD2 4.12Å; W17-L61 HydrophobicContact CG-CB 3.81Å; W17-L61 HydrophobicContact CG-CD1 4.41Å; W17-L61 HydrophobicContact CG-CD2 4.16Å; W17-L61 HydrophobicContact CG-CG 4.36Å; W17-L61 HydrophobicContact CZ2-CB 4.07Å; W17-Y75 WeakPolarHBondContact CA-O 3.16Å; W17-C76 HydrophobicContact CE3-CB 4.38Å; W17-C76 HydrophobicContact CH2-CB 4.14Å; W17-C76 HydrophobicContact CZ2-CB 4.33Å; W17-C76 HydrophobicContact CZ3-CB 4.17Å
18I97.2Very high93.9Very high5 Ų551.2 Ų51.23%0.02629%0.291CS..EExtended strand (participates in β ladder)trans-134139.2-179.6-54.691.3000107H16 L26 E27 Y75 A77 M89 W92H16-I18 HydrophobicContact CB-CD1 3.83Å; I18-L26 HydrophobicContact CG2-CB 4.4Å; I18-L26 HydrophobicContact CG2-CD2 3.96Å; I18-E27 WeakPolarHBondContact CA-O 3.5Å; I18-E27 WeakPolarHBondContact CG2-O 3.49Å; I18-Y75 PolarHBondContact N-O 3.07Å; I18-Y75 PolarHBondContact O-N 2.57Å; I18-A77 HydrophobicContact CD1-CB 3.65Å; I18-M89 HydrophobicContact CD1-CE 3.99Å; I18-M89 HydrophobicContact CD1-SD 3.56Å; I18-M89 VanDerWaalsContact CD1-SD 3.56Å; I18-M89 HydrophobicContact CG1-CE 4.21Å; I18-M89 HydrophobicContact CG1-SD 4.12Å; I18-W92 HydrophobicContact CB-CH2 4.09Å; I18-W92 HydrophobicContact CB-CZ3 3.93Å; I18-W92 HydrophobicContact CD1-CH2 3.82Å; I18-W92 HydrophobicContact CD1-CZ3 3.88Å; I18-W92 HydrophobicContact CG1-CH2 3.83Å; I18-W92 HydrophobicContact CG1-CZ3 4.06Å; I18-W92 HydrophobicContact CG2-CH2 4.08Å; I18-W92 HydrophobicContact CG2-CZ3 4.14Å
19R97.1Very high94Very high14 Ų1449.1 Ų49.15%0.05328%0.277CS..EExtended strand (participates in β ladder)trans-115.7144.1169.564.8-179.5177.1170.26.6111.1F21 L26 E27 M29 D70 A72 T73 Y74R19-F21 HydrophobicContact CG-CE2 4.07Å; R19-F21 HydrophobicContact CG-CZ 4.09Å; R19-F21 VanDerWaalsContact CZ-CZ 3.48Å; R19-F21 VanDerWaalsContact NE-CZ 3.29Å; R19-L26 CarbonylContact O-C 3.53Å; R19-L26 WeakPolarHBondContact O-CA 3.41Å; R19-E27 HydrophobicContact CG-CB 4.06Å; R19-E27 IonicContact CZ-OE2 3.8Å; R19-E27 PolarHBondContact N-O 2.69Å; R19-E27 IonicContact NE-OE2 3.77Å; R19-E27 PolarHBondContact NE-OE2 2.8Å; R19-E27 IonicContact NH2-OE2 2.77Å; R19-E27 PolarHBondContact NH2-OE2 2.68Å; R19-E27 PolarHBondContact O-N 3.34Å; R19-M29 HydrophobicContact CB-SD 3.97Å; R19-M29 HydrophobicContact CG-CG 4.1Å; R19-M29 HydrophobicContact CG-SD 4Å; R19-D70 IonicContact CZ-OD1 3.34Å; R19-D70 IonicContact NH1-OD1 2.8Å; R19-D70 PolarHBondContact NH1-OD1 2.72Å; R19-A72 HydrophobicContact CB-CB 3.96Å; R19-T73 CarbonylContact C-O 3.6Å; R19-T73 WeakPolarHBondContact CA-O 3.15Å; R19-Y74 HydrophobicContact CB-CD1 3.99Å; R19-Y74 HydrophobicContact CB-CE1 3.96Å; R19-Y74 HydrophobicContact CB-CE2 4.49Å; R19-Y74 HydrophobicContact CB-CG 4.32Å
20H97.3Very high94.1Very high47 Ų4749.1 Ų49.122%0.21828%0.277CS..EExtended strand (participates in β ladder)trans-120.2112.9-177.3-176.4-170.9000108.8N24 K25 L26 A72 T73 Y75H20-N24 WeakPolarHBondContact NE2-CA 3.01Å; H20-N24 PolarHBondContact NE2-OD1 2.75Å; H20-K25 WeakPolarHBondContact CA-O 3.48Å; H20-L26 HydrophobicContact CB-CD2 3.58Å; H20-A72 WeakPolarHBondContact O-CA 3.36Å; H20-A72 WeakPolarHBondContact O-CB 3.33Å; H20-T73 PolarHBondContact N-O 3.12Å; H20-T73 PolarHBondContact O-N 3.15Å; H20-Y75 HydrophobicContact CB-CD2 4.14Å; H20-Y75 HydrophobicContact CB-CE2 3.6Å; H20-Y75 AromaticContact ND1-CE2 3.98Å
21F97Very high94.2Very high34 Ų3447.7 Ų47.715%0.14926%0.264CS..EExtended strand (participates in β ladder)trans-80.9154.4180-63.7-78.9000112R19 G23 N24 K25 E27 E69 A72R19-F21 HydrophobicContact CG-CE2 4.07Å; R19-F21 HydrophobicContact CG-CZ 4.09Å; R19-F21 VanDerWaalsContact CZ-CZ 3.48Å; R19-F21 VanDerWaalsContact NE-CZ 3.29Å; F21-G23 PolarHBondContact O-N 2.92Å; F21-N24 PolarHBondContact O-N 2.93Å; F21-K25 HydrophobicContact CB-CB 4.35Å; F21-K25 HydrophobicContact CD2-CB 4.22Å; F21-K25 HydrophobicContact CD2-CD 4.19Å; F21-K25 HydrophobicContact CD2-CG 4.21Å; F21-K25 PolarHBondContact N-O 2.9Å; F21-E27 HydrophobicContact CE2-CB 3.93Å; F21-E69 VanDerWaalsContact CE1-O 3.28Å; F21-E69 WeakPolarHBondContact CE1-O 3.4Å; F21-A72 HydrophobicContact CD1-CB 3.98Å; F21-A72 HydrophobicContact CE1-CB 4.17Å
22P91.5Very high94.5Very high107 Ų10745.5 Ų45.570%0.69525%0.249SC*.THydrogen-bonded Turntrans-48.8130.3159.6-22.833.6000109.9
23G91.5Very high94.8Very high74 Ų7443.7 Ų43.776%0.76323%0.229SC*.THydrogen-bonded Turntrans94.216.5-174.200000115.5F21 K25F21-G23 PolarHBondContact O-N 2.92Å; G23-K25 VanDerWaalsContact C-N 3.34Å; G23-K25 PolarHBondContact O-N 3.04Å
24N87.3Confident94.8Very high138 Ų13844.4 Ų44.474%0.73823%0.232SC*.THydrogen-bonded Turntrans67.423.7168.5-62.7-35.7000116.6H20 F21H20-N24 WeakPolarHBondContact NE2-CA 3.01Å; H20-N24 PolarHBondContact NE2-OD1 2.75Å; F21-N24 PolarHBondContact O-N 2.93Å
25K93.6Very high94.9Very high128 Ų12847.8 Ų47.856%0.55726%0.256SS*.EExtended strand (participates in β ladder)trans-88.4122.7169.7-176.3-177176-171.10110.3H20 F21 G23H20-K25 WeakPolarHBondContact CA-O 3.48Å; F21-K25 HydrophobicContact CB-CB 4.35Å; F21-K25 HydrophobicContact CD2-CB 4.22Å; F21-K25 HydrophobicContact CD2-CD 4.19Å; F21-K25 HydrophobicContact CD2-CG 4.21Å; F21-K25 PolarHBondContact N-O 2.9Å; G23-K25 VanDerWaalsContact C-N 3.34Å; G23-K25 PolarHBondContact O-N 3.04Å
26L94Very high94.8Very high105 Ų10548.7 Ų48.755%0.5527%0.268SS..EExtended strand (participates in β ladder)trans-96.1139.5168.7-70.7168.3000110.3I18 R19 H20I18-L26 HydrophobicContact CG2-CB 4.4Å; I18-L26 HydrophobicContact CG2-CD2 3.96Å; R19-L26 CarbonylContact O-C 3.53Å; R19-L26 WeakPolarHBondContact O-CA 3.41Å; H20-L26 HydrophobicContact CB-CD2 3.58Å
27E95.9Very high94.7Very high34 Ų3450.4 Ų50.416%0.15928%0.282CS..EExtended strand (participates in β ladder)trans-132118.6173.8-177173.4-126.400110.1I18 R19 F21I18-E27 WeakPolarHBondContact CA-O 3.5Å; I18-E27 WeakPolarHBondContact CG2-O 3.49Å; R19-E27 HydrophobicContact CG-CB 4.06Å; R19-E27 IonicContact CZ-OE2 3.8Å; R19-E27 PolarHBondContact N-O 2.69Å; R19-E27 IonicContact NE-OE2 3.77Å; R19-E27 PolarHBondContact NE-OE2 2.8Å; R19-E27 IonicContact NH2-OE2 2.77Å; R19-E27 PolarHBondContact NH2-OE2 2.68Å; R19-E27 PolarHBondContact O-N 3.34Å; F21-E27 HydrophobicContact CE2-CB 3.93Å
28W95.8Very high94.6Very high82 Ų8252.5 Ų52.531%0.31130%0.297SS..EExtended strand (participates in β ladder)trans-69.6131.1169.4175.172.6000109.5H16 G30 Y31 N39 N41H16-W28 AromaticContact ND1-CD1 3.94Å; H16-W28 AromaticContact ND1-NE1 3.3Å; H16-W28 PolarHBondContact ND1-NE1 2.82Å; W28-G30 VanDerWaalsContact CE2-CA 3.42Å; W28-G30 VanDerWaalsContact CZ2-C 3.42Å; W28-G30 VanDerWaalsContact NE1-C 3.34Å; W28-G30 PolarHBondContact NE1-O 2.04Å; W28-Y31 AromaticContact CZ2-CD1 3.65Å; W28-Y31 HydrophobicContact CZ2-CD1 3.65Å; W28-Y31 HydrophobicContact CZ2-CE1 4.34Å; W28-Y31 HydrophobicContact CZ2-CG 4.48Å; W28-N39 HydrophobicContact CH2-CB 4.29Å; W28-N41 HydrophobicContact CE3-CB 4.03Å; W28-N41 HydrophobicContact CZ3-CB 4.11Å; W28-N41 WeakPolarHBondContact O-CB 3.24Å; W28-N41 PolarHBondContact O-ND2 3.3Å
29M96.9Very high94.5Very high0 Ų055.9 Ų55.90%032%0.315CS..EExtended strand (participates in β ladder)trans-99.7-41.2-176.9-56.7-174.273.200111.8W17 R19 N41 L44 I48 L61 Y74W17-M29 HydrophobicContact CB-CB 4.16Å; W17-M29 WeakPolarHBondContact O-CB 3.38Å; W17-M29 PolarHBondContact O-N 2.88Å; R19-M29 HydrophobicContact CB-SD 3.97Å; R19-M29 HydrophobicContact CG-CG 4.1Å; R19-M29 HydrophobicContact CG-SD 4Å; M29-N41 WeakPolarHBondContact O-CB 3.37Å; M29-N41 PolarHBondContact O-N 2.68Å; M29-L44 HydrophobicContact CB-CD1 4.12Å; M29-L44 HydrophobicContact CE-CD1 4.05Å; M29-L44 HydrophobicContact CG-CD1 3.97Å; M29-I48 HydrophobicContact CB-CD1 4.16Å; M29-I48 HydrophobicContact CE-CG2 3.96Å; M29-I48 WeakPolarHBondContact O-CD1 3.5Å; M29-L61 HydrophobicContact CE-CD1 4.46Å; M29-L61 HydrophobicContact CE-CD2 3.75Å; M29-L61 HydrophobicContact SD-CD2 3.66Å; M29-Y74 HydrophobicContact CE-CE1 3.82Å; M29-Y74 HydrophobicContact SD-CD1 3.76Å; M29-Y74 HydrophobicContact SD-CE1 3.58Å; M29-Y74 VanDerWaalsContact SD-CE1 3.58Å
30G96.1Very high94.5Very high0 Ų057.2 Ų57.20%032%0.32CS..EExtended strand (participates in β ladder)trans168.8178.1-174.500000112H16 W17 W28 N39 I50H16-G30 WeakPolarHBondContact CA-O 3.44Å; W17-G30 PolarHBondContact N-O 2.77Å; W28-G30 VanDerWaalsContact CE2-CA 3.42Å; W28-G30 VanDerWaalsContact CZ2-C 3.42Å; W28-G30 VanDerWaalsContact NE1-C 3.34Å; W28-G30 PolarHBondContact NE1-O 2.04Å; G30-N39 CarbonylContact C-O 3.54Å; G30-N39 WeakPolarHBondContact CA-O 3.32Å; G30-I50 VanDerWaalsContact CA-CD1 3.49Å
31Y95.9Very high94.4Very high35 Ų3556.1 Ų56.114%0.13732%0.316CS..EExtended strand (participates in β ladder)trans-143162.616872.4-108000112D14 W15 H16 W28 T38 N39D14-Y31 HydrophobicContact CB-CD2 4.07Å; D14-Y31 HydrophobicContact CB-CG 4.3Å; W15-Y31 CarbonylContact O-C 3.49Å; W15-Y31 WeakPolarHBondContact O-CA 3.48Å; W15-Y31 WeakPolarHBondContact O-CB 3.39Å; H16-Y31 AromaticContact CE1-CD1 3.76Å; H16-Y31 AromaticContact CE1-CG 3.99Å; W28-Y31 AromaticContact CZ2-CD1 3.65Å; W28-Y31 HydrophobicContact CZ2-CD1 3.65Å; W28-Y31 HydrophobicContact CZ2-CE1 4.34Å; W28-Y31 HydrophobicContact CZ2-CG 4.48Å; Y31-T38 VanDerWaalsContact O-CA 3.31Å; Y31-T38 WeakPolarHBondContact O-CA 3.33Å; Y31-N39 HydrophobicContact CD1-CB 3.94Å; Y31-N39 HydrophobicContact CE1-CB 3.4Å; Y31-N39 HydrophobicContact CE2-CB 4.14Å; Y31-N39 PolarHBondContact N-O 3.46Å; Y31-N39 PolarHBondContact O-N 2.96Å; Y31-N39 VanDerWaalsContact O-N 3.1Å
32I96.2Very high94.3Very high6 Ų659.8 Ų59.83%0.03134%0.343CS..EExtended strand (participates in β ladder)trans-121.8129.2160.6-173.6164.1000109.2W15 S37 T38 I50 H52 F59W15-I32 HydrophobicContact CB-CG2 4.05Å; W15-I32 PolarHBondContact N-O 2.87Å; W15-I32 PolarHBondContact O-N 2.8Å; I32-S37 CarbonylContact C-O 3.54Å; I32-S37 WeakPolarHBondContact CA-O 3.32Å; I32-T38 HydrophobicContact CB-CG2 4.12Å; I32-T38 HydrophobicContact CD1-CG2 4.1Å; I32-T38 HydrophobicContact CG1-CG2 3.96Å; I32-I50 HydrophobicContact CB-CG2 3.76Å; I32-I50 HydrophobicContact CG2-CG2 3.63Å; I32-H52 HydrophobicContact CD1-CB 4.19Å; I32-F59 HydrophobicContact CG2-CB 4.19Å
33S94.1Very high94.5Very high0 Ų059.1 Ų59.10%034%0.341CS..EExtended strand (participates in β ladder)trans-77.4165.4178.274.40000111.6D14 S35 G36 S37D14-S33 WeakPolarHBondContact OD1-CA 3.13Å; D14-S33 WeakPolarHBondContact OD1-CB 3.36Å; S33-S35 PolarHBondContact O-N 3.5Å; S33-S35 VanDerWaalsContact O-N 3.11Å; S33-S35 PolarHBondContact OG-N 3.26Å; S33-S35 PolarHBondContact OG-OG 2.88Å; S33-G36 PolarHBondContact O-N 2.94Å; S33-G36 PolarHBondContact OG-N 3.11Å; S33-S37 WeakPolarHBondContact CB-OG 3.46Å; S33-S37 PolarHBondContact N-O 2.94Å; S33-S37 PolarHBondContact OG-N 3.1Å; S33-S37 VanDerWaalsContact OG-N 3.11Å; S33-S37 PolarHBondContact OG-O 3.3Å; S33-S37 PolarHBondContact OG-OG 2.88Å
34Y92.3Very high94.7Very high81 Ų8155.8 Ų55.832%0.31831%0.306SS..THydrogen-bonded Turntrans-54.1-28.4171.474.6-87.6000113.3I9 G12 Y13 G36 Y81I9-Y34 WeakPolarHBondContact O-CA 3.35Å; G12-Y34 VanDerWaalsContact CA-CD1 3.49Å; G12-Y34 VanDerWaalsContact N-CG 3.34Å; Y13-Y34 WeakPolarHBondContact O-CB 3.43Å; Y13-Y34 PolarHBondContact O-N 3.12Å; Y34-G36 VanDerWaalsContact C-N 3.33Å; Y34-Y81 HydrophobicContact CD1-CD2 4.08Å; Y34-Y81 HydrophobicContact CD1-CG 4.37Å; Y34-Y81 HydrophobicContact CE1-CD1 4.07Å; Y34-Y81 AromaticContact CE1-CD2 3.66Å; Y34-Y81 HydrophobicContact CE1-CD2 3.66Å; Y34-Y81 HydrophobicContact CE1-CE1 4.27Å; Y34-Y81 AromaticContact CE1-CE2 3.87Å; Y34-Y81 HydrophobicContact CE1-CE2 3.87Å; Y34-Y81 AromaticContact CE1-CG 3.75Å; Y34-Y81 HydrophobicContact CE1-CG 3.75Å
35S93Very high95Very high72 Ų7255.8 Ų55.850%0.50330%0.299SS..THydrogen-bonded Turntrans-84.2-4.6177.170.70000114S33S33-S35 PolarHBondContact O-N 3.5Å; S33-S35 VanDerWaalsContact O-N 3.11Å; S33-S35 PolarHBondContact OG-N 3.26Å; S33-S35 PolarHBondContact OG-OG 2.88Å
36G94Very high95.1Very high29 Ų2955 Ų5530%0.29931%0.31SS..SBendtrans87.60.3-177.100000114.6S33 Y34S33-G36 PolarHBondContact O-N 2.94Å; S33-G36 PolarHBondContact OG-N 3.11Å; Y34-G36 VanDerWaalsContact C-N 3.33Å
37S94.2Very high95.2Very high52 Ų5252.3 Ų52.336%0.36429%0.292SS..  trans-68.8138.8173.669.20000111I32 S33I32-S37 CarbonylContact C-O 3.54Å; I32-S37 WeakPolarHBondContact CA-O 3.32Å; S33-S37 WeakPolarHBondContact CB-OG 3.46Å; S33-S37 PolarHBondContact N-O 2.94Å; S33-S37 PolarHBondContact OG-N 3.1Å; S33-S37 VanDerWaalsContact OG-N 3.11Å; S33-S37 PolarHBondContact OG-O 3.3Å; S33-S37 PolarHBondContact OG-OG 2.88Å
38T95.9Very high95.3Very high59 Ų5951.1 Ų51.136%0.36229%0.287SS..EExtended strand (participates in β ladder)trans-117.6143.6-176.759.10000112Y31 I32 Y40Y31-T38 VanDerWaalsContact O-CA 3.31Å; Y31-T38 WeakPolarHBondContact O-CA 3.33Å; I32-T38 HydrophobicContact CB-CG2 4.12Å; I32-T38 HydrophobicContact CD1-CG2 4.1Å; I32-T38 HydrophobicContact CG1-CG2 3.96Å; T38-Y40 WeakPolarHBondContact OG1-CE2 3.05Å; T38-Y40 PolarHBondContact OG1-OH 2.9Å
39N95.1Very high95.4Very high76 Ų7649.4 Ų49.441%0.40629%0.287SS..EExtended strand (participates in β ladder)trans-129.7148.8166.3-158.5-43.2000109.6W28 G30 Y31W28-N39 HydrophobicContact CH2-CB 4.29Å; G30-N39 CarbonylContact C-O 3.54Å; G30-N39 WeakPolarHBondContact CA-O 3.32Å; Y31-N39 HydrophobicContact CD1-CB 3.94Å; Y31-N39 HydrophobicContact CE1-CB 3.4Å; Y31-N39 HydrophobicContact CE2-CB 4.14Å; Y31-N39 PolarHBondContact N-O 3.46Å; Y31-N39 PolarHBondContact O-N 2.96Å; Y31-N39 VanDerWaalsContact O-N 3.1Å
40Y96.3Very high95.4Very high42 Ų4249.5 Ų49.517%0.16529%0.288CS..EExtended strand (participates in β ladder)trans-133.2147.9-172.5-58.1-76.5000110.2T38 P42 K45 I48 I50T38-Y40 WeakPolarHBondContact OG1-CE2 3.05Å; T38-Y40 PolarHBondContact OG1-OH 2.9Å; Y40-P42 WeakPolarHBondContact O-CD 3.4Å; Y40-K45 HydrophobicContact CD2-CG 4.18Å; Y40-K45 HydrophobicContact CG-CG 4.31Å; Y40-I48 HydrophobicContact CD1-CD1 3.62Å; Y40-I48 HydrophobicContact CD1-CG1 3.61Å; Y40-I48 HydrophobicContact CE1-CD1 4.41Å; Y40-I48 HydrophobicContact CE1-CG1 4.1Å; Y40-I48 HydrophobicContact CG-CD1 4.46Å; Y40-I48 HydrophobicContact CG-CG1 4.47Å; Y40-I50 HydrophobicContact CD1-CD1 4.21Å; Y40-I50 HydrophobicContact CE1-CB 4.17Å; Y40-I50 HydrophobicContact CE1-CD1 4.06Å; Y40-I50 HydrophobicContact CE1-CG1 3.96Å; Y40-I50 PolarHBondContact OH-N 2.74Å
41N95.8Very high95.5Very high24 Ų2451.8 Ų51.813%0.12830%0.302CS..  trans-60.6123.6163.4-177.2-29.2000108.8W28 M29 S43 L44 K45W28-N41 HydrophobicContact CE3-CB 4.03Å; W28-N41 HydrophobicContact CZ3-CB 4.11Å; W28-N41 WeakPolarHBondContact O-CB 3.24Å; W28-N41 PolarHBondContact O-ND2 3.3Å; M29-N41 WeakPolarHBondContact O-CB 3.37Å; M29-N41 PolarHBondContact O-N 2.68Å; N41-S43 PolarHBondContact O-N 2.91Å; N41-S43 VanDerWaalsContact O-N 3.11Å; N41-S43 PolarHBondContact OD1-N 3.11Å; N41-S43 VanDerWaalsContact OD1-N 3.11Å; N41-L44 HydrophobicContact CB-CB 4.4Å; N41-L44 HydrophobicContact CB-CD1 4.32Å; N41-L44 HydrophobicContact CB-CG 4.48Å; N41-L44 PolarHBondContact O-N 3.11Å; N41-K45 PolarHBondContact O-N 3.45Å
42P95.9Very high95.5Very high111 Ų11152.7 Ų52.772%0.72131%0.307SS*.THydrogen-bonded Turntrans-51.7-37.3-177.2-29.536000113.8Y40 L44Y40-P42 WeakPolarHBondContact O-CD 3.4Å; P42-L44 PolarHBondContact O-N 2.97Å
43S94.1Very high95.5Very high93 Ų9354.4 Ų54.465%0.6532%0.317SS*.THydrogen-bonded Turntrans-68.5-20.1-179.8-52.10000113.7N41N41-S43 PolarHBondContact O-N 2.91Å; N41-S43 VanDerWaalsContact O-N 3.11Å; N41-S43 PolarHBondContact OD1-N 3.11Å; N41-S43 VanDerWaalsContact OD1-N 3.11Å
44L95.3Very high95.5Very high4 Ų458.2 Ų58.22%0.02134%0.34CS..THydrogen-bonded Turntrans-112.1-12.6-176.5-62.3175.5000113.1M29 N41 P42 S46 R47 I48M29-L44 HydrophobicContact CB-CD1 4.12Å; M29-L44 HydrophobicContact CE-CD1 4.05Å; M29-L44 HydrophobicContact CG-CD1 3.97Å; N41-L44 HydrophobicContact CB-CB 4.4Å; N41-L44 HydrophobicContact CB-CD1 4.32Å; N41-L44 HydrophobicContact CB-CG 4.48Å; N41-L44 PolarHBondContact O-N 3.11Å; P42-L44 PolarHBondContact O-N 2.97Å; L44-S46 PolarHBondContact O-N 2.82Å; L44-R47 PolarHBondContact O-N 3.32Å; L44-I48 HydrophobicContact CB-CD1 3.84Å; L44-I48 HydrophobicContact CB-CG1 4.24Å; L44-I48 HydrophobicContact CB-CG2 4.19Å; L44-I48 WeakPolarHBondContact O-CG1 3.36Å; L44-I48 PolarHBondContact O-N 3.33Å
45K94.6Very high95.7Very high138 Ų13859.2 Ų59.260%0.636%0.358SS*.THydrogen-bonded Turntrans-52.6-31.9-171.1-173.4175.4-178.9-179.80114.5Y40 N41Y40-K45 HydrophobicContact CD2-CG 4.18Å; Y40-K45 HydrophobicContact CG-CG 4.31Å; N41-K45 PolarHBondContact O-N 3.45Å
46S96.1Very high95.8Very high111 Ų11161.6 Ų61.678%0.77636%0.36SS*.THydrogen-bonded Turntrans-77.9-19.917858.50000113.9L44L44-S46 PolarHBondContact O-N 2.82Å
47R96.3Very high96Very high50 Ų5061.8 Ų61.819%0.18935%0.354CS..THydrogen-bonded Turntrans-107.3-20.8-173.9-58.2-160.9-61.1138.81.7113.4L44 L63 N64 S65 D70L44-R47 PolarHBondContact O-N 3.32Å; R47-L63 HydrophobicContact CB-CD1 4.18Å; R47-N64 PolarHBondContact O-N 3.49Å; R47-N64 PolarHBondContact O-ND2 3.19Å; R47-S65 PolarHBondContact NH1-O 2.91Å; R47-S65 VanDerWaalsContact NH1-O 3.1Å; R47-D70 IonicContact CZ-OD1 3.7Å; R47-D70 IonicContact CZ-OD2 2.68Å; R47-D70 IonicContact NH1-OD1 2.75Å; R47-D70 PolarHBondContact NH1-OD1 2.82Å; R47-D70 IonicContact NH1-OD2 3.08Å; R47-D70 PolarHBondContact NH1-OD2 3Å; R47-D70 IonicContact NH2-OD1 3.72Å; R47-D70 PolarHBondContact NH2-OD1 3.36Å; R47-D70 IonicContact NH2-OD2 2.68Å
48I97.3Very high96.1Very high9 Ų961.5 Ų61.55%0.04635%0.347CS..EExtended strand (participates in β ladder)trans-110.7149.2-175.170.3179.1000113.4M29 Y40 L44 L61 K62 L63M29-I48 HydrophobicContact CB-CD1 4.16Å; M29-I48 HydrophobicContact CE-CG2 3.96Å; M29-I48 WeakPolarHBondContact O-CD1 3.5Å; Y40-I48 HydrophobicContact CD1-CD1 3.62Å; Y40-I48 HydrophobicContact CD1-CG1 3.61Å; Y40-I48 HydrophobicContact CE1-CD1 4.41Å; Y40-I48 HydrophobicContact CE1-CG1 4.1Å; Y40-I48 HydrophobicContact CG-CD1 4.46Å; Y40-I48 HydrophobicContact CG-CG1 4.47Å; L44-I48 HydrophobicContact CB-CD1 3.84Å; L44-I48 HydrophobicContact CB-CG1 4.24Å; L44-I48 HydrophobicContact CB-CG2 4.19Å; L44-I48 WeakPolarHBondContact O-CG1 3.36Å; L44-I48 PolarHBondContact O-N 3.33Å; I48-L61 HydrophobicContact CB-CD1 3.9Å; I48-L61 HydrophobicContact CG2-CD1 4.16Å; I48-K62 CarbonylContact C-O 3.6Å; I48-K62 VanDerWaalsContact CA-O 3.28Å; I48-K62 WeakPolarHBondContact CA-O 3.43Å; I48-L63 HydrophobicContact CG2-CD1 3.52Å
49S97.8Very high96.1Very high45 Ų4558.8 Ų58.832%0.31533%0.33SS..EExtended strand (participates in β ladder)trans-135.8132.3168.1175.40000108.6L61 K62S49-L61 WeakPolarHBondContact O-CA 3.3Å; S49-K62 PolarHBondContact N-O 3.03Å; S49-K62 PolarHBondContact O-N 2.83Å
50I98.1Very high96.2Very high2 Ų258.8 Ų58.81%0.0133%0.326CS..EExtended strand (participates in β ladder)trans-118.2128.6177.8-58.2168.1000107.9G30 I32 Y40 F60 L61G30-I50 VanDerWaalsContact CA-CD1 3.49Å; I32-I50 HydrophobicContact CB-CG2 3.76Å; I32-I50 HydrophobicContact CG2-CG2 3.63Å; Y40-I50 HydrophobicContact CD1-CD1 4.21Å; Y40-I50 HydrophobicContact CE1-CB 4.17Å; Y40-I50 HydrophobicContact CE1-CD1 4.06Å; Y40-I50 HydrophobicContact CE1-CG1 3.96Å; Y40-I50 PolarHBondContact OH-N 2.74Å; I50-F60 WeakPolarHBondContact CA-O 3.37Å; I50-L61 HydrophobicContact CD1-CD1 4.35Å; I50-L61 HydrophobicContact CG1-CD1 3.72Å
51T97.2Very high96.3Very high49 Ų4958.1 Ų58.130%0.30133%0.326SS..EExtended strand (participates in β ladder)trans-145.3164.6-175.541.10000110.2F59 F60T51-F59 CarbonylContact O-C 3.56Å; T51-F59 WeakPolarHBondContact O-CA 3.42Å; T51-F60 PolarHBondContact N-O 2.99Å; T51-F60 WeakPolarHBondContact O-CD1 3.44Å; T51-F60 PolarHBondContact O-N 2.87Å; T51-F60 WeakPolarHBondContact OG1-CD2 3.38Å; T51-F60 WeakPolarHBondContact OG1-CE2 3.29Å; T51-F60 WeakPolarHBondContact OG1-CZ 3.5Å
52H96.1Very high96.4Very high54 Ų5462.9 Ų62.925%0.2535%0.345CS..EExtended strand (participates in β ladder)trans-128.7154.4177.359.5-161.9000113.2I9 I32 H58 F59I9-H52 HydrophobicContact CD1-CB 3.76Å; I32-H52 HydrophobicContact CD1-CB 4.19Å; H52-H58 CarbonylContact C-O 3.55Å; H52-H58 VanDerWaalsContact CA-O 3.31Å; H52-H58 WeakPolarHBondContact CA-O 3.08Å; H52-H58 WeakPolarHBondContact CB-O 3.42Å; H52-F59 HydrophobicContact CB-CB 4.01Å
53D95.8Very high96.4Very high42 Ų4259.2 Ų59.223%0.22532%0.32CS..EExtended strand (participates in β ladder)trans-120.396.7169.6-178.7-11.7000107S55 K56 N57 H58 F60D53-S55 PolarHBondContact O-N 3.13Å; D53-S55 WeakPolarHBondContact OD1-CB 3.28Å; D53-S55 PolarHBondContact OD1-N 3.05Å; D53-S55 VanDerWaalsContact OD1-N 3.15Å; D53-S55 PolarHBondContact OD1-OG 2.79Å; D53-K56 PolarHBondContact O-N 2.83Å; D53-K56 PolarHBondContact OD1-N 2.81Å; D53-K56 VanDerWaalsContact OD2-CD 3.29Å; D53-K56 WeakPolarHBondContact OD2-CD 3.41Å; D53-K56 WeakPolarHBondContact OD2-CE 3.4Å; D53-K56 WeakPolarHBondContact OD2-CG 3.48Å; D53-K56 IonicContact OD2-NZ 3.54Å; D53-K56 PolarHBondContact OD2-NZ 3.06Å; D53-N57 PolarHBondContact O-N 3.5Å; D53-H58 PolarHBondContact N-O 2.86Å; D53-H58 PolarHBondContact O-N 3.4Å; D53-F60 HydrophobicContact CB-CE1 4.46Å
54T94.6Very high96.5Very high80 Ų8058 Ų5849%0.49131%0.306SS..THydrogen-bonded Turntrans-67.7-26.1-176.357.40000112.3I9 T10 K56 N57I9-T54 HydrophobicContact CD1-CG2 4.27Å; I9-T54 HydrophobicContact CG1-CG2 4.42Å; T10-T54 HydrophobicContact CG2-CG2 3.42Å; T10-T54 VanDerWaalsContact CG2-CG2 3.42Å; T54-K56 PolarHBondContact O-N 3.06Å; T54-N57 PolarHBondContact O-N 2.92Å
55S95.3Very high96.4Very high101 Ų10162.5 Ų62.571%0.70634%0.338SS*.THydrogen-bonded Turntrans-67.1-28.4176.476.70000112.4D53D53-S55 PolarHBondContact O-N 3.13Å; D53-S55 WeakPolarHBondContact OD1-CB 3.28Å; D53-S55 PolarHBondContact OD1-N 3.05Å; D53-S55 VanDerWaalsContact OD1-N 3.15Å; D53-S55 PolarHBondContact OD1-OG 2.79Å
56K96.6Very high96.5Very high123 Ų12359.2 Ų59.254%0.53533%0.329SS..THydrogen-bonded Turntrans-105.8-2.7178.7-62-175.7-166.8121.30113.4D53 T54 H58D53-K56 PolarHBondContact O-N 2.83Å; D53-K56 PolarHBondContact OD1-N 2.81Å; D53-K56 VanDerWaalsContact OD2-CD 3.29Å; D53-K56 WeakPolarHBondContact OD2-CD 3.41Å; D53-K56 WeakPolarHBondContact OD2-CE 3.4Å; D53-K56 WeakPolarHBondContact OD2-CG 3.48Å; D53-K56 IonicContact OD2-NZ 3.54Å; D53-K56 PolarHBondContact OD2-NZ 3.06Å; T54-K56 PolarHBondContact O-N 3.06Å; K56-H58 HydrophobicContact CB-CB 4.4Å; K56-H58 PolarHBondContact O-CD2 2.88Å; K56-H58 PolarHBondContact O-N 2.82Å; K56-H58 PolarHBondContact O-NE2 2.97Å
57N96.6Very high96.4Very high32 Ų3256.7 Ų56.717%0.17131%0.309CS..THydrogen-bonded Turntrans57.139.2-174.4-156.142.3000112.9V4 Y7 S8 I9 D53 T54V4-N57 PolarHBondContact N-O 3.11Å; V4-N57 VanDerWaalsContact N-O 3.13Å; V4-N57 PolarHBondContact O-ND2 2.92Å; Y7-N57 PolarHBondContact O-ND2 3.11Å; S8-N57 WeakPolarHBondContact CA-OD1 3.41Å; I9-N57 WeakPolarHBondContact CG2-OD1 3.17Å; I9-N57 PolarHBondContact N-OD1 2.8Å; D53-N57 PolarHBondContact O-N 3.5Å; T54-N57 PolarHBondContact O-N 2.92Å
58H96.9Very high96.4Very high47 Ų4759.3 Ų59.322%0.21833%0.33CS..EExtended strand (participates in β ladder)trans-115.1150.5-178.4-67177.4000111.6T1 C2 T3 I9 H52 D53 K56T1-H58 HydrophobicContact CG2-CB 4.2Å; C2-H58 WeakPolarHBondContact O-CA 3.47Å; T3-H58 VanDerWaalsContact CG2-NE2 3.33Å; T3-H58 WeakPolarHBondContact CG2-NE2 3.35Å; T3-H58 PolarHBondContact OG1-CD2 3.3Å; T3-H58 PolarHBondContact OG1-CE1 2.86Å; T3-H58 PolarHBondContact OG1-NE2 3.02Å; I9-H58 WeakPolarHBondContact CD1-O 3.03Å; H52-H58 CarbonylContact C-O 3.55Å; H52-H58 VanDerWaalsContact CA-O 3.31Å; H52-H58 WeakPolarHBondContact CA-O 3.08Å; H52-H58 WeakPolarHBondContact CB-O 3.42Å; D53-H58 PolarHBondContact N-O 2.86Å; D53-H58 PolarHBondContact O-N 3.4Å; K56-H58 HydrophobicContact CB-CB 4.4Å; K56-H58 PolarHBondContact O-CD2 2.88Å; K56-H58 PolarHBondContact O-N 2.82Å; K56-H58 PolarHBondContact O-NE2 2.97Å
59F97.1Very high96.3Very high1 Ų166 Ų660%0.00436%0.362CS..EExtended strand (participates in β ladder)trans-131153.4161.166.2-78.8000110.2C2 V4 I9 W15 W17 I32 T51 H52 C76C2-F59 HydrophobicContact CB-CD1 4.17Å; C2-F59 HydrophobicContact CB-CD2 4.42Å; C2-F59 HydrophobicContact CB-CE1 3.72Å; C2-F59 HydrophobicContact CB-CE2 3.99Å; C2-F59 HydrophobicContact CB-CZ 3.66Å; C2-F59 PolarHBondContact N-O 3.3Å; C2-F59 PolarHBondContact O-N 3.21Å; C2-F59 VanDerWaalsContact SG-CE1 3.59Å; C2-F59 VanDerWaalsContact SG-CZ 3.54Å; V4-F59 HydrophobicContact CG2-CD1 4.11Å; V4-F59 HydrophobicContact CG2-CE1 3.73Å; I9-F59 HydrophobicContact CG2-CD1 4.37Å; W15-F59 HydrophobicContact CB-CD1 3.94Å; W15-F59 HydrophobicContact CB-CD2 3.72Å; W15-F59 HydrophobicContact CB-CE1 3.89Å; W15-F59 HydrophobicContact CB-CE2 3.67Å; W15-F59 HydrophobicContact CB-CG 3.84Å; W15-F59 HydrophobicContact CB-CZ 3.72Å; W15-F59 HydrophobicContact CD2-CD1 4.18Å; W15-F59 AromaticContact CD2-CE1 3.88Å; W15-F59 HydrophobicContact CD2-CE1 3.88Å; W15-F59 HydrophobicContact CD2-CZ 4.35Å; W15-F59 HydrophobicContact CE3-CD1 4.26Å; W15-F59 AromaticContact CE3-CE1 3.51Å; W15-F59 HydrophobicContact CE3-CE1 3.51Å; W15-F59 AromaticContact CE3-CZ 3.89Å; W15-F59 HydrophobicContact CE3-CZ 3.89Å; W15-F59 HydrophobicContact CG-CD1 4.04Å; W15-F59 HydrophobicContact CG-CE1 4.04Å; W15-F59 HydrophobicContact CG-CG 4.32Å; W15-F59 HydrophobicContact CG-CZ 4.32Å; W15-F59 HydrophobicContact CZ3-CE1 4.37Å; W17-F59 AromaticContact CE2-CD2 3.98Å; W17-F59 AromaticContact CE2-CE2 3.9Å; W17-F59 HydrophobicContact CZ2-CD2 4.22Å; W17-F59 HydrophobicContact CZ2-CE2 4.17Å; W17-F59 AromaticContact NE1-CD2 3.4Å; W17-F59 AromaticContact NE1-CE2 3.6Å; I32-F59 HydrophobicContact CG2-CB 4.19Å; T51-F59 CarbonylContact O-C 3.56Å; T51-F59 WeakPolarHBondContact O-CA 3.42Å; H52-F59 HydrophobicContact CB-CB 4.01Å; F59-C76 HydrophobicContact CE2-CB 3.78Å; F59-C76 HydrophobicContact CZ-CB 3.55Å
60F97.2Very high96.2Very high76 Ų7664 Ų6433%0.33335%0.347SS..EExtended strand (participates in β ladder)trans-143.7146.5-17052.5-81.1000111.9T1 I50 T51 D53T1-F60 HydrophobicContact CG2-CB 4.49Å; I50-F60 WeakPolarHBondContact CA-O 3.37Å; T51-F60 PolarHBondContact N-O 2.99Å; T51-F60 WeakPolarHBondContact O-CD1 3.44Å; T51-F60 PolarHBondContact O-N 2.87Å; T51-F60 WeakPolarHBondContact OG1-CD2 3.38Å; T51-F60 WeakPolarHBondContact OG1-CE2 3.29Å; T51-F60 WeakPolarHBondContact OG1-CZ 3.5Å; D53-F60 HydrophobicContact CB-CE1 4.46Å
61L98.1Very high96.1Very high29 Ų2965.5 Ų65.515%0.15236%0.357CS..EExtended strand (participates in β ladder)trans-104.9125.1171.6174.772.1000107.7W17 M29 I48 S49 I50 Y74W17-L61 HydrophobicContact CB-CD2 4.27Å; W17-L61 HydrophobicContact CD2-CB 3.57Å; W17-L61 HydrophobicContact CD2-CD2 4.1Å; W17-L61 HydrophobicContact CD2-CG 4.4Å; W17-L61 HydrophobicContact CE3-CB 4.14Å; W17-L61 HydrophobicContact CE3-CD2 4.12Å; W17-L61 HydrophobicContact CG-CB 3.81Å; W17-L61 HydrophobicContact CG-CD1 4.41Å; W17-L61 HydrophobicContact CG-CD2 4.16Å; W17-L61 HydrophobicContact CG-CG 4.36Å; W17-L61 HydrophobicContact CZ2-CB 4.07Å; M29-L61 HydrophobicContact CE-CD1 4.46Å; M29-L61 HydrophobicContact CE-CD2 3.75Å; M29-L61 HydrophobicContact SD-CD2 3.66Å; I48-L61 HydrophobicContact CB-CD1 3.9Å; I48-L61 HydrophobicContact CG2-CD1 4.16Å; S49-L61 WeakPolarHBondContact O-CA 3.3Å; I50-L61 HydrophobicContact CD1-CD1 4.35Å; I50-L61 HydrophobicContact CG1-CD1 3.72Å; L61-Y74 HydrophobicContact CD2-CD1 4Å; L61-Y74 HydrophobicContact CD2-CE1 4.18Å
62K97.9Very high96.2Very high124 Ų12463.3 Ų63.354%0.53934%0.344SS..EExtended strand (participates in β ladder)trans-102.3121.3164.3-176.5177.4-177.8-179.30107.9I48 S49 N64I48-K62 CarbonylContact C-O 3.6Å; I48-K62 VanDerWaalsContact CA-O 3.28Å; I48-K62 WeakPolarHBondContact CA-O 3.43Å; S49-K62 PolarHBondContact N-O 3.03Å; S49-K62 PolarHBondContact O-N 2.83Å; K62-N64 VanDerWaalsContact CE-OD1 3.24Å; K62-N64 WeakPolarHBondContact CE-OD1 3.43Å
63L96.6Very high96.3Very high34 Ų3462.5 Ų62.518%0.17834%0.342CS..EExtended strand (participates in β ladder)trans-111123.5174177.164.3000108.3R47 I48 V66 D70 Y74R47-L63 HydrophobicContact CB-CD1 4.18Å; I48-L63 HydrophobicContact CG2-CD1 3.52Å; L63-V66 HydrophobicContact CD2-CG1 4.34Å; L63-V66 HydrophobicContact CD2-CG2 4.41Å; L63-V66 HydrophobicContact CG-CG2 4.2Å; L63-D70 HydrophobicContact CD2-CB 4.09Å; L63-Y74 HydrophobicContact CD2-CE1 4.39Å; L63-Y74 WeakPolarHBondContact CD2-OH 3.44Å
64N96Very high96.4Very high67 Ų6761.3 Ų61.336%0.35834%0.335SS..  trans-103.9159178.9-57.6-49.8000110.7R47 K62 V66R47-N64 PolarHBondContact O-N 3.49Å; R47-N64 PolarHBondContact O-ND2 3.19Å; K62-N64 VanDerWaalsContact CE-OD1 3.24Å; K62-N64 WeakPolarHBondContact CE-OD1 3.43Å; N64-V66 PolarHBondContact O-N 3.21Å
65S93.1Very high96.5Very high99 Ų9959.9 Ų59.969%0.69232%0.321SS*.SBendtrans5255.4177.9-53.40000111.6R47R47-S65 PolarHBondContact NH1-O 2.91Å; R47-S65 VanDerWaalsContact NH1-O 3.1Å
66V95.1Very high96.6Very high68 Ų6855.8 Ų55.841%0.41229%0.292SS..  trans-71.6131.1-175.7-163.70000109.7L63 N64 D70 V100L63-V66 HydrophobicContact CD2-CG1 4.34Å; L63-V66 HydrophobicContact CD2-CG2 4.41Å; L63-V66 HydrophobicContact CG-CG2 4.2Å; N64-V66 PolarHBondContact O-N 3.21Å; V66-D70 WeakPolarHBondContact CA-OD2 3.22Å; V66-D70 HydrophobicContact CG1-CB 3.77Å; V66-V100 HydrophobicContact CG1-CG1 4.48Å; V66-V100 HydrophobicContact CG1-CG2 3.41Å; V66-V100 VanDerWaalsContact CG1-CG2 3.41Å
67T95.8Very high96.6Very high58 Ų5850.1 Ų50.136%0.35627%0.268SS..  trans-122.2173.7177.668.70000111E69 D70T67-E69 PolarHBondContact O-N 3.36Å; T67-E69 PolarHBondContact OG1-N 2.94Å; T67-D70 PolarHBondContact N-OD2 2.8Å; T67-D70 WeakPolarHBondContact O-CB 3.31Å; T67-D70 PolarHBondContact O-N 2.77Å
68T96.3Very high96.4Very high105 Ų10550.1 Ų50.164%0.64427%0.266SS*.G310 helixtrans-57.5-28.7175.450.70000112.8D70 T71T68-D70 PolarHBondContact O-N 2.83Å; T68-T71 WeakPolarHBondContact O-CB 2.92Å; T68-T71 PolarHBondContact O-N 3.04Å; T68-T71 VanDerWaalsContact O-N 3.14Å; T68-T71 PolarHBondContact O-OG1 3.39Å; T68-T71 VanDerWaalsContact O-OG1 3.11Å
69E93.7Very high96Very high151 Ų15147.9 Ų47.971%0.70626%0.256SS*.G310 helixtrans-66.5-14.3174.5-60.4-179.917400113.4F21 T67 T71F21-E69 VanDerWaalsContact CE1-O 3.28Å; F21-E69 WeakPolarHBondContact CE1-O 3.4Å; T67-E69 PolarHBondContact O-N 3.36Å; T67-E69 PolarHBondContact OG1-N 2.94Å; E69-T71 VanDerWaalsContact C-N 3.32Å
70D95.9Very high95.1Very high1 Ų149.8 Ų49.81%0.00527%0.268CS..G310 helixtrans-89.21.7175.6-60.8-50.8000112.5R19 R47 L63 V66 T67 T68 A72 Y74R19-D70 IonicContact CZ-OD1 3.34Å; R19-D70 IonicContact NH1-OD1 2.8Å; R19-D70 PolarHBondContact NH1-OD1 2.72Å; R47-D70 IonicContact CZ-OD1 3.7Å; R47-D70 IonicContact CZ-OD2 2.68Å; R47-D70 IonicContact NH1-OD1 2.75Å; R47-D70 PolarHBondContact NH1-OD1 2.82Å; R47-D70 IonicContact NH1-OD2 3.08Å; R47-D70 PolarHBondContact NH1-OD2 3Å; R47-D70 IonicContact NH2-OD1 3.72Å; R47-D70 PolarHBondContact NH2-OD1 3.36Å; R47-D70 IonicContact NH2-OD2 2.68Å; L63-D70 HydrophobicContact CD2-CB 4.09Å; V66-D70 WeakPolarHBondContact CA-OD2 3.22Å; V66-D70 HydrophobicContact CG1-CB 3.77Å; T67-D70 PolarHBondContact N-OD2 2.8Å; T67-D70 WeakPolarHBondContact O-CB 3.31Å; T67-D70 PolarHBondContact O-N 2.77Å; T68-D70 PolarHBondContact O-N 2.83Å; D70-A72 PolarHBondContact O-N 2.81Å; D70-A72 VanDerWaalsContact O-N 3.09Å; D70-Y74 WeakPolarHBondContact O-CE2 3.35Å; D70-Y74 PolarHBondContact O-OH 3.49Å
71T97.3Very high93.7Very high35 Ų3551 Ų5122%0.21527%0.271CS..  trans-64.1111.3174.4-65.20000110.7T68 E69 V98 T99 V100T68-T71 WeakPolarHBondContact O-CB 2.92Å; T68-T71 PolarHBondContact O-N 3.04Å; T68-T71 VanDerWaalsContact O-N 3.14Å; T68-T71 PolarHBondContact O-OG1 3.39Å; T68-T71 VanDerWaalsContact O-OG1 3.11Å; E69-T71 VanDerWaalsContact C-N 3.32Å; T71-V98 WeakPolarHBondContact CA-O 3.47Å; T71-T99 HydrophobicContact CG2-CG2 4.1Å; T71-V100 PolarHBondContact OG1-N 3.11Å
72A97.8Very high91.9Very high3 Ų358.5 Ų58.53%0.02530%0.299CS..EExtended strand (participates in β ladder)trans-164.2167.9-175.400000111.2R19 H20 F21 D70 Y74 V98R19-A72 HydrophobicContact CB-CB 3.96Å; H20-A72 WeakPolarHBondContact O-CA 3.36Å; H20-A72 WeakPolarHBondContact O-CB 3.33Å; F21-A72 HydrophobicContact CD1-CB 3.98Å; F21-A72 HydrophobicContact CE1-CB 4.17Å; D70-A72 PolarHBondContact O-N 2.81Å; D70-A72 VanDerWaalsContact O-N 3.09Å; A72-Y74 HydrophobicContact CB-CD2 4.32Å; A72-Y74 HydrophobicContact CB-CE2 3.84Å; A72-Y74 WeakPolarHBondContact O-CD2 2.7Å; A72-V98 PolarHBondContact N-O 2.65Å; A72-V98 VanDerWaalsContact N-O 3.11Å; A72-V98 PolarHBondContact O-N 3.11Å
73T98.3Very high89.6Confident37 Ų3762.2 Ų62.223%0.22731%0.311CS..EExtended strand (participates in β ladder)trans-89.5124.5162.9-54.70000109.4R19 H20 Y75 T96R19-T73 CarbonylContact C-O 3.6Å; R19-T73 WeakPolarHBondContact CA-O 3.15Å; H20-T73 PolarHBondContact N-O 3.12Å; H20-T73 PolarHBondContact O-N 3.15Å; T73-Y75 HydrophobicContact CG2-CD2 4.28Å; T73-Y75 HydrophobicContact CG2-CE1 4.12Å; T73-Y75 HydrophobicContact CG2-CE2 3.51Å; T73-Y75 VanDerWaalsContact CG2-CZ 3.42Å; T73-Y75 WeakPolarHBondContact CG2-OH 3.32Å; T73-T96 CarbonylContact C-O 3.45Å; T73-T96 WeakPolarHBondContact CA-O 3.44Å
74Y98.2Very high87.4Confident16 Ų1664.7 Ų64.76%0.06335%0.345CS..EExtended strand (participates in β ladder)trans-100.6124.1-177-72.5-105.5000110.3R19 M29 L61 L63 D70 A72 G95 T96 V98R19-Y74 HydrophobicContact CB-CD1 3.99Å; R19-Y74 HydrophobicContact CB-CE1 3.96Å; R19-Y74 HydrophobicContact CB-CE2 4.49Å; R19-Y74 HydrophobicContact CB-CG 4.32Å; M29-Y74 HydrophobicContact CE-CE1 3.82Å; M29-Y74 HydrophobicContact SD-CD1 3.76Å; M29-Y74 HydrophobicContact SD-CE1 3.58Å; M29-Y74 VanDerWaalsContact SD-CE1 3.58Å; L61-Y74 HydrophobicContact CD2-CD1 4Å; L61-Y74 HydrophobicContact CD2-CE1 4.18Å; L63-Y74 HydrophobicContact CD2-CE1 4.39Å; L63-Y74 WeakPolarHBondContact CD2-OH 3.44Å; D70-Y74 WeakPolarHBondContact O-CE2 3.35Å; D70-Y74 PolarHBondContact O-OH 3.49Å; A72-Y74 HydrophobicContact CB-CD2 4.32Å; A72-Y74 HydrophobicContact CB-CE2 3.84Å; A72-Y74 WeakPolarHBondContact O-CD2 2.7Å; Y74-G95 CarbonylContact O-C 3.53Å; Y74-G95 WeakPolarHBondContact O-CA 3.45Å; Y74-T96 PolarHBondContact N-O 3.27Å; Y74-T96 PolarHBondContact O-N 2.75Å; Y74-V98 HydrophobicContact CD2-CB 3.86Å; Y74-V98 HydrophobicContact CD2-CG2 3.63Å; Y74-V98 HydrophobicContact CE2-CB 3.73Å; Y74-V98 HydrophobicContact CE2-CG1 4.45Å; Y74-V98 HydrophobicContact CE2-CG2 3.94Å; Y74-V98 HydrophobicContact CG-CG2 4.42Å
75Y97.9Very high85.1Confident50 Ų5064.8 Ų64.820%0.19635%0.351CS..EExtended strand (participates in β ladder)trans-112.9141.9179.8-62.3-86.5000110.4W17 I18 H20 T73 W92 G93 Q94 G95W17-Y75 WeakPolarHBondContact CA-O 3.16Å; I18-Y75 PolarHBondContact N-O 3.07Å; I18-Y75 PolarHBondContact O-N 2.57Å; H20-Y75 HydrophobicContact CB-CD2 4.14Å; H20-Y75 HydrophobicContact CB-CE2 3.6Å; H20-Y75 AromaticContact ND1-CE2 3.98Å; T73-Y75 HydrophobicContact CG2-CD2 4.28Å; T73-Y75 HydrophobicContact CG2-CE1 4.12Å; T73-Y75 HydrophobicContact CG2-CE2 3.51Å; T73-Y75 VanDerWaalsContact CG2-CZ 3.42Å; T73-Y75 WeakPolarHBondContact CG2-OH 3.32Å; Y75-W92 HydrophobicContact CD1-CE3 4.28Å; Y75-W92 HydrophobicContact CG-CE3 4Å; Y75-W92 HydrophobicContact CG-CZ3 4.16Å; Y75-G93 WeakPolarHBondContact CD1-O 3.39Å; Y75-Q94 WeakPolarHBondContact CE1-O 3.32Å; Y75-G95 VanDerWaalsContact CE1-CA 3.48Å
76C97Very high83.2Confident16 Ų1666.3 Ų66.311%0.10836%0.361CS..EExtended strand (participates in β ladder)trans-100.4144.8161.959.70000109.4C2 H16 W17 F59 G93C2-C76 HydrophobicContact CB-CB 3.37Å; C2-C76 WeakPolarHBondContact CB-SG 3.45Å; C2-C76 WeakPolarHBondContact SG-CB 3.38Å; C2-C76 CovalentContact SG-SG 2.04Å; C2-C76 PolarHBondContact SG-SG 3.33Å; H16-C76 CarbonylContact O-C 3.44Å; H16-C76 VanDerWaalsContact O-CA 3.32Å; H16-C76 WeakPolarHBondContact O-CA 3.28Å; W17-C76 HydrophobicContact CE3-CB 4.38Å; W17-C76 HydrophobicContact CH2-CB 4.14Å; W17-C76 HydrophobicContact CZ2-CB 4.33Å; W17-C76 HydrophobicContact CZ3-CB 4.17Å; F59-C76 HydrophobicContact CE2-CB 3.78Å; F59-C76 HydrophobicContact CZ-CB 3.55Å; C76-G93 PolarHBondContact O-N 3.45Å
77A95.5Very high81.6Confident4 Ų471.6 Ų71.63%0.03337%0.374CS..EExtended strand (participates in β ladder)trans-144.9157.4-179.600000112.2H16 I18 M89 Y91 W92H16-A77 HydrophobicContact CB-CB 4.49Å; H16-A77 PolarHBondContact N-O 2.78Å; H16-A77 PolarHBondContact O-N 2.93Å; I18-A77 HydrophobicContact CD1-CB 3.65Å; A77-M89 HydrophobicContact CB-CB 4.12Å; A77-M89 HydrophobicContact CB-CG 4.27Å; A77-M89 HydrophobicContact CB-SD 3.67Å; A77-Y91 CarbonylContact C-O 3.59Å; A77-Y91 WeakPolarHBondContact CA-O 3.36Å; A77-Y91 WeakPolarHBondContact CB-O 3.09Å; A77-W92 HydrophobicContact CB-CD2 3.91Å; A77-W92 HydrophobicContact CB-CE3 4.23Å; A77-W92 HydrophobicContact CB-CG 4.22Å; A77-W92 HydrophobicContact CB-CZ2 4.43Å
78R93.3Very high80.4Confident31 Ų3172.3 Ų72.312%0.11739%0.386CS..EExtended strand (participates in β ladder)trans-102.9132.4173.9-168.3-173.175.8174.311.6109.8Y13 D14 W15 M89 D90 Y91Y13-R78 HydrophobicContact CD1-CG 4.24Å; Y13-R78 HydrophobicContact CD2-CG 4.39Å; Y13-R78 HydrophobicContact CG-CG 3.89Å; D14-R78 WeakPolarHBondContact O-CA 3.24Å; W15-R78 HydrophobicContact CE3-CB 4.16Å; W15-R78 HydrophobicContact CE3-CG 4.19Å; W15-R78 HydrophobicContact CH2-CB 4.4Å; W15-R78 HydrophobicContact CH2-CG 3.86Å; W15-R78 HydrophobicContact CZ2-CG 4.46Å; W15-R78 HydrophobicContact CZ3-CB 3.76Å; W15-R78 HydrophobicContact CZ3-CG 3.7Å; R78-M89 WeakPolarHBondContact O-CA 3.39Å; R78-D90 IonicContact NH2-OD2 2.69Å; R78-D90 PolarHBondContact O-N 2.88Å; R78-Y91 PolarHBondContact N-O 2.92Å; R78-Y91 VanDerWaalsContact NH2-CD2 3.29Å
79G88.4Confident79.7Confident1 Ų169.8 Ų69.81%0.0137%0.367CS..EExtended strand (participates in β ladder)trans-133159.4175.300000112.3Y13 D14Y13-G79 WeakPolarHBondContact CD1-O 3.19Å; D14-G79 PolarHBondContact N-O 2.81Å; D14-G79 PolarHBondContact O-N 3.45Å
80P78.7Confident79.2Confident41 Ų4166.9 Ų66.927%0.26636%0.356SS..EExtended strand (participates in β ladder)trans-66.8146.4175.831.7-38.9000112.1Y82 W87P80-Y82 PolarHBondContact O-N 3.1Å; P80-W87 HydrophobicContact CG-CB 4.16Å
81Y66.1Low78.9Confident100 Ų10073.9 Ų73.939%0.39238%0.384SS..PPolyproline II helixtrans-70.1123168.7-174.9-107.4000109.9D14 Y34 Y83D14-Y81 WeakPolarHBondContact OD1-CD2 2.92Å; Y34-Y81 HydrophobicContact CD1-CD2 4.08Å; Y34-Y81 HydrophobicContact CD1-CG 4.37Å; Y34-Y81 HydrophobicContact CE1-CD1 4.07Å; Y34-Y81 AromaticContact CE1-CD2 3.66Å; Y34-Y81 HydrophobicContact CE1-CD2 3.66Å; Y34-Y81 HydrophobicContact CE1-CE1 4.27Å; Y34-Y81 AromaticContact CE1-CE2 3.87Å; Y34-Y81 HydrophobicContact CE1-CE2 3.87Å; Y34-Y81 AromaticContact CE1-CG 3.75Å; Y34-Y81 HydrophobicContact CE1-CG 3.75Å; Y81-Y83 PolarHBondContact O-N 3.43Å
82Y60.7Low78.8Confident187 Ų18777.5 Ų77.573%0.73339%0.394SS*.PPolyproline II helixtrans-54.3118.8-165.7-108.1-97.1000116P80P80-Y82 PolarHBondContact O-N 3.1Å
83Y50.5Low78.7Confident203 Ų20378.7 Ų78.780%0.79641%0.406SS*.SBendtrans-142.187.9148.4-82.3-82.7000109.2Y81 S85Y81-Y83 PolarHBondContact O-N 3.43Å; Y83-S85 PolarHBondContact O-N 3.32Å; Y83-S85 PolarHBondContact O-OG 3.41Å
84G49.7Very low78.6Confident86 Ų8685.8 Ų85.889%0.88744%0.437SS*.SBendtrans61.44.8156.800000119.8
85S48.6Very low78.6Confident69 Ų6986.1 Ų86.148%0.48345%0.445SS..  trans-130.5121.9-179.446.50000111.1Y83 W87Y83-S85 PolarHBondContact O-N 3.32Å; Y83-S85 PolarHBondContact O-OG 3.41Å; S85-W87 VanDerWaalsContact C-N 3.33Å; S85-W87 VanDerWaalsContact CB-NE1 3.27Å; S85-W87 VanDerWaalsContact O-CD1 3.23Å; S85-W87 PolarHBondContact O-N 3.23Å; S85-W87 PolarHBondContact OG-NE1 3.37Å
86S53.4Low78.5Confident130 Ų13088.3 Ų88.391%0.90946%0.464SS*.  trans-70.480-180168.90000110.7
87W60.4Low78.6Confident180 Ų18091.6 Ų91.668%0.68249%0.487SS*.  trans-92.2138.3165.9-5087.1000109.2P80 S85P80-W87 HydrophobicContact CG-CB 4.16Å; S85-W87 VanDerWaalsContact C-N 3.33Å; S85-W87 VanDerWaalsContact CB-NE1 3.27Å; S85-W87 VanDerWaalsContact O-CD1 3.23Å; S85-W87 PolarHBondContact O-N 3.23Å; S85-W87 PolarHBondContact OG-NE1 3.37Å
88A70.2Confident78.6Confident73 Ų7394 Ų9460%0.60350%0.502SS*.  trans-62.1163-179.600000111.1D90A88-D90 PolarHBondContact O-N 2.59Å; A88-D90 VanDerWaalsContact O-N 3.11Å
89M82.7Confident78.7Confident51 Ų5197.7 Ų97.725%0.25153%0.527SS..  trans-69.2108.1167.4-69.2174.2-175.200108.6H16 I18 A77 R78 Y91 W92H16-M89 HydrophobicContact CB-CE 3.84Å; H16-M89 HydrophobicContact CB-SD 4.36Å; I18-M89 HydrophobicContact CD1-CE 3.99Å; I18-M89 HydrophobicContact CD1-SD 3.56Å; I18-M89 VanDerWaalsContact CD1-SD 3.56Å; I18-M89 HydrophobicContact CG1-CE 4.21Å; I18-M89 HydrophobicContact CG1-SD 4.12Å; A77-M89 HydrophobicContact CB-CB 4.12Å; A77-M89 HydrophobicContact CB-CG 4.27Å; A77-M89 HydrophobicContact CB-SD 3.67Å; R78-M89 WeakPolarHBondContact O-CA 3.39Å; M89-Y91 PolarHBondContact O-N 3.15Å; M89-W92 HydrophobicContact CB-CZ2 3.95Å; M89-W92 HydrophobicContact CG-CZ2 4.34Å; M89-W92 PolarHBondContact O-NE1 3.29Å; M89-W92 HydrophobicContact SD-CH2 3.96Å; M89-W92 HydrophobicContact SD-CZ2 3.5Å; M89-W92 WeakPolarHBondContact SD-CZ2 3.31Å
90D82.9Confident78.9Confident90 Ų90102.5 Ų102.548%0.48156%0.556SS.*  trans-73.3-27.6-169.6-59.9-38.1000113.5R78 A88R78-D90 IonicContact NH2-OD2 2.69Å; R78-D90 PolarHBondContact O-N 2.88Å; A88-D90 PolarHBondContact O-N 2.59Å; A88-D90 VanDerWaalsContact O-N 3.11Å
91Y90.3Very high78.9Confident149 Ų149105.6 Ų105.658%0.58457%0.571SS**EExtended strand (participates in β ladder)trans-133.5132.8-176.5-68.1-94.6000110.8A77 R78 M89A77-Y91 CarbonylContact C-O 3.59Å; A77-Y91 WeakPolarHBondContact CA-O 3.36Å; A77-Y91 WeakPolarHBondContact CB-O 3.09Å; R78-Y91 PolarHBondContact N-O 2.92Å; R78-Y91 VanDerWaalsContact NH2-CD2 3.29Å; M89-Y91 PolarHBondContact O-N 3.15Å
92W94.8Very high79.6Confident110 Ų110105.8 Ų105.842%0.41758%0.58SS.*EExtended strand (participates in β ladder)trans-124.5139.3179.1-70.370.8000110.2I18 Y75 A77 M89I18-W92 HydrophobicContact CB-CH2 4.09Å; I18-W92 HydrophobicContact CB-CZ3 3.93Å; I18-W92 HydrophobicContact CD1-CH2 3.82Å; I18-W92 HydrophobicContact CD1-CZ3 3.88Å; I18-W92 HydrophobicContact CG1-CH2 3.83Å; I18-W92 HydrophobicContact CG1-CZ3 4.06Å; I18-W92 HydrophobicContact CG2-CH2 4.08Å; I18-W92 HydrophobicContact CG2-CZ3 4.14Å; Y75-W92 HydrophobicContact CD1-CE3 4.28Å; Y75-W92 HydrophobicContact CG-CE3 4Å; Y75-W92 HydrophobicContact CG-CZ3 4.16Å; A77-W92 HydrophobicContact CB-CD2 3.91Å; A77-W92 HydrophobicContact CB-CE3 4.23Å; A77-W92 HydrophobicContact CB-CG 4.22Å; A77-W92 HydrophobicContact CB-CZ2 4.43Å; M89-W92 HydrophobicContact CB-CZ2 3.95Å; M89-W92 HydrophobicContact CG-CZ2 4.34Å; M89-W92 PolarHBondContact O-NE1 3.29Å; M89-W92 HydrophobicContact SD-CH2 3.96Å; M89-W92 HydrophobicContact SD-CZ2 3.5Å; M89-W92 WeakPolarHBondContact SD-CZ2 3.31Å
93G95.8Very high80.7Confident28 Ų28101.3 Ų101.329%0.28957%0.572SS.*  trans-68.3164.316500000111.1Y75 C76 G95Y75-G93 WeakPolarHBondContact CD1-O 3.39Å; C76-G93 PolarHBondContact O-N 3.45Å; G93-G95 PolarHBondContact O-N 2.88Å; G93-G95 VanDerWaalsContact O-N 3.12Å
94Q96.3Very high82.4Confident186 Ų18695.4 Ų95.487%0.86956%0.558SS**  trans-64.1-16.8179-65.1-60.2-47.700113.7Y75Y75-Q94 WeakPolarHBondContact CE1-O 3.32Å
95G96.6Very high84.5Confident24 Ų2495.9 Ų95.925%0.24754%0.538CS..  trans86.6161.2-175.900000112.8Y74 Y75 G93Y74-G95 CarbonylContact O-C 3.53Å; Y74-G95 WeakPolarHBondContact O-CA 3.45Å; Y75-G95 VanDerWaalsContact CE1-CA 3.48Å; G93-G95 PolarHBondContact O-N 2.88Å; G93-G95 VanDerWaalsContact O-N 3.12Å
96T97.6Very high86.9Confident96 Ų9697.7 Ų97.759%0.58954%0.542SS*.EExtended strand (participates in β ladder)trans-137.4123.3174.4-65.40000108.9T73 Y74T73-T96 CarbonylContact C-O 3.45Å; T73-T96 WeakPolarHBondContact CA-O 3.44Å; Y74-T96 PolarHBondContact N-O 3.27Å; Y74-T96 PolarHBondContact O-N 2.75Å
97S97.4Very high89.3Confident85 Ų8595.4 Ų95.459%0.59452%0.515SS*.EExtended strand (participates in β ladder)trans-73.5128.7174.8-169.40000109.6
98V96.4Very high91.5Very high55 Ų5588.9 Ų88.933%0.33350%0.503SS..EExtended strand (participates in β ladder)trans-120.1127.1172.6-179.80000107.1T71 A72 Y74T71-V98 WeakPolarHBondContact CA-O 3.47Å; A72-V98 PolarHBondContact N-O 2.65Å; A72-V98 VanDerWaalsContact N-O 3.11Å; A72-V98 PolarHBondContact O-N 3.11Å; Y74-V98 HydrophobicContact CD2-CB 3.86Å; Y74-V98 HydrophobicContact CD2-CG2 3.63Å; Y74-V98 HydrophobicContact CE2-CB 3.73Å; Y74-V98 HydrophobicContact CE2-CG1 4.45Å; Y74-V98 HydrophobicContact CE2-CG2 3.94Å; Y74-V98 HydrophobicContact CG-CG2 4.42Å
99T95.5Very high93.3Very high107 Ų10790.3 Ų90.366%0.65649%0.494SS*.  trans-127.3138.8176.6-52.50000108.1T71T71-T99 HydrophobicContact CG2-CG2 4.1Å
100V93.1Very high94.2Very high102 Ų10293.8 Ų93.862%0.61852%0.516SS*.  trans-117.40-174.3-178.20000109.4V66 T71V66-V100 HydrophobicContact CG1-CG1 4.48Å; V66-V100 HydrophobicContact CG1-CG2 3.41Å; V66-V100 VanDerWaalsContact CG1-CG2 3.41Å; T71-V100 PolarHBondContact OG1-N 3.11Å

Retrieved 100 of 100 residues in 171.6 ms (Link to these results)

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