X5J512_MOUSE Loading...

IgM heavy chain VDJ region

AlphaFold DB , UniProt , Accession X5J512, 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
1V93Very high90.6Very high47 Ų4760.9 Ų60.929%0.28539%0.388SS..  0130.90-1680000108W17 Y61 M62 T94V1-W17 HydrophobicContact CB-CH2 4.1Å; V1-W17 HydrophobicContact CB-CZ3 3.81Å; V1-W17 HydrophobicContact CG1-CH2 3.97Å; V1-W17 HydrophobicContact CG1-CZ3 3.51Å; V1-Y61 CarbonylContact O-C 3.57Å; V1-Y61 WeakPolarHBondContact O-CA 3.29Å; V1-M62 HydrophobicContact CB-CE 4.2Å; V1-M62 HydrophobicContact CG2-CE 3.82Å; V1-M62 PolarHBondContact N-O 2.78Å; V1-M62 PolarHBondContact O-N 2.84Å; V1-T94 HydrophobicContact CG1-CG2 4.5Å
2S94.1Very high90.7Very high78 Ų7860.8 Ų60.855%0.54539%0.391SS..EExtended strand (participates in β ladder)trans-109.8149.4177.255.40000110.3A60S2-A60 CarbonylContact C-O 3.53Å; S2-A60 WeakPolarHBondContact CA-O 3.31Å
3C93Very high90.5Very high5 Ų560.9 Ų60.93%0.03438%0.379CS..EExtended strand (participates in β ladder)trans-140103.6-178.9-178.20000109.1W17 T59 A60 C77C3-W17 HydrophobicContact CB-CH2 3.54Å; C3-W17 HydrophobicContact CB-CZ2 3.81Å; C3-W17 HydrophobicContact CB-CZ3 4.38Å; C3-T59 CarbonylContact O-C 3.54Å; C3-T59 WeakPolarHBondContact O-CA 3.33Å; C3-A60 HydrophobicContact CB-CB 4.42Å; C3-A60 PolarHBondContact N-O 3.22Å; C3-A60 PolarHBondContact O-N 3.3Å; C3-C77 HydrophobicContact CB-CB 3.49Å; C3-C77 VanDerWaalsContact CB-CB 3.49Å; C3-C77 WeakPolarHBondContact CB-SG 3.31Å; C3-C77 WeakPolarHBondContact SG-CB 3.41Å; C3-C77 CovalentContact SG-SG 2.01Å; C3-C77 PolarHBondContact SG-SG 3.28Å
4K92.9Very high90.7Very high150 Ų15061.8 Ų61.865%0.65237%0.372SS*.EExtended strand (participates in β ladder)trans-90.4125.1-179.9-172.7172.3-177.6177.30110.2T59K4-T59 HydrophobicContact CB-CG2 4.44Å
5A89.9Confident90.8Very high8 Ų857.7 Ų57.77%0.06635%0.347CS..  trans-74.9149.1174.800000112.4Y8 F10 S58 W90A5-Y8 HydrophobicContact CB-CE1 4.12Å; A5-Y8 WeakPolarHBondContact CB-OH 3.44Å; A5-F10 HydrophobicContact CB-CB 4.1Å; A5-F10 HydrophobicContact CB-CD2 3.36Å; A5-F10 HydrophobicContact CB-CE2 4.01Å; A5-F10 HydrophobicContact CB-CG 3.99Å; A5-S58 VanDerWaalsContact CB-O 3.31Å; A5-S58 WeakPolarHBondContact CB-O 3.45Å; A5-S58 PolarHBondContact N-O 2.8Å; A5-W90 HydrophobicContact CB-CE3 4.34Å; A5-W90 HydrophobicContact CB-CZ3 4.11Å
6S87.8Confident91Very high101 Ų10154.1 Ų54.171%0.70633%0.325SS*.  trans-150.4150.6168.163.90000110.7Y8S6-Y8 VanDerWaalsContact O-CD1 3.22Å; S6-Y8 WeakPolarHBondContact O-CD1 3.27Å; S6-Y8 WeakPolarHBondContact O-CE1 3.49Å
7G86.7Confident91.2Very high88 Ų8850.9 Ų50.991%0.90731%0.307SS*.SBendtrans82.47.4171.500000116.8
8Y84.8Confident91.3Very high46 Ų4649 Ų4918%0.1830%0.295CS..SBendtrans-160170.817567.1-82.9000111.3A5 S6 F10 Y13 W90A5-Y8 HydrophobicContact CB-CE1 4.12Å; A5-Y8 WeakPolarHBondContact CB-OH 3.44Å; S6-Y8 VanDerWaalsContact O-CD1 3.22Å; S6-Y8 WeakPolarHBondContact O-CD1 3.27Å; S6-Y8 WeakPolarHBondContact O-CE1 3.49Å; Y8-F10 PolarHBondContact O-N 3Å; Y8-F10 VanDerWaalsContact O-N 3.1Å; Y8-Y13 AromaticContact CD2-CD2 3.36Å; Y8-Y13 HydrophobicContact CD2-CD2 3.36Å; Y8-Y13 AromaticContact CD2-CE2 3.7Å; Y8-Y13 HydrophobicContact CD2-CE2 3.7Å; Y8-Y13 HydrophobicContact CD2-CG 4.26Å; Y8-Y13 AromaticContact CE2-CD2 3.78Å; Y8-Y13 HydrophobicContact CE2-CD2 3.78Å; Y8-Y13 HydrophobicContact CE2-CG 4.35Å; Y8-Y13 HydrophobicContact CG-CD2 4.41Å; Y8-Y13 HydrophobicContact CG-CE2 4.42Å; Y8-W90 HydrophobicContact CE1-CD2 4.36Å; Y8-W90 AromaticContact CE1-CE2 3.63Å; Y8-W90 HydrophobicContact CE1-CH2 4.06Å; Y8-W90 AromaticContact CE1-CZ2 3.4Å; Y8-W90 HydrophobicContact CE1-CZ2 3.4Å; Y8-W90 VanDerWaalsContact CE1-CZ2 3.4Å; Y8-W90 HydrophobicContact CE2-CH2 4.16Å; Y8-W90 AromaticContact CE2-CZ2 3.97Å; Y8-W90 HydrophobicContact CE2-CZ2 3.97Å; Y8-W90 AromaticContact CZ-CE2 3.82Å; Y8-W90 AromaticContact CZ-CH2 3.37Å; Y8-W90 AromaticContact CZ-CZ2 3.11Å; Y8-W90 WeakPolarHBondContact OH-CH2 3.27Å; Y8-W90 WeakPolarHBondContact OH-CZ2 3.36Å; Y8-W90 WeakPolarHBondContact OH-CZ3 3.31Å
9T90.6Very high91.5Very high86 Ų8646.4 Ų46.453%0.52828%0.279SS..  trans-71.999.7176.7-51.40000110.9T11 S12 Y13T9-T11 PolarHBondContact O-N 2.79Å; T9-T11 VanDerWaalsContact O-N 3.11Å; T9-S12 VanDerWaalsContact CG2-OG 3.31Å; T9-S12 WeakPolarHBondContact CG2-OG 3.45Å; T9-S12 WeakPolarHBondContact O-CB 3.3Å; T9-S12 PolarHBondContact O-N 2.93Å; T9-Y13 WeakPolarHBondContact O-CD2 3.26Å
10F91Very high91.6Very high6 Ų647.5 Ų47.53%0.02628%0.281CS..G310 helixtrans-51.4-37.1-176178.7-120.1000114.1A5 Y8 S12 I15 P34 V53 A60 W90A5-F10 HydrophobicContact CB-CB 4.1Å; A5-F10 HydrophobicContact CB-CD2 3.36Å; A5-F10 HydrophobicContact CB-CE2 4.01Å; A5-F10 HydrophobicContact CB-CG 3.99Å; Y8-F10 PolarHBondContact O-N 3Å; Y8-F10 VanDerWaalsContact O-N 3.1Å; F10-S12 PolarHBondContact O-N 2.96Å; F10-I15 HydrophobicContact CD2-CD1 3.83Å; F10-I15 HydrophobicContact CE2-CD1 3.44Å; F10-I15 VanDerWaalsContact CE2-CD1 3.44Å; F10-I15 HydrophobicContact CE2-CG1 3.83Å; F10-I15 HydrophobicContact CZ-CD1 4.35Å; F10-I15 HydrophobicContact CZ-CG1 4.32Å; F10-P34 HydrophobicContact CD1-CB 3.82Å; F10-P34 HydrophobicContact CD1-CG 4.13Å; F10-P34 HydrophobicContact CD2-CG 4.17Å; F10-P34 HydrophobicContact CE1-CB 3.53Å; F10-P34 HydrophobicContact CE1-CG 3.77Å; F10-P34 HydrophobicContact CE2-CG 3.84Å; F10-P34 HydrophobicContact CG-CB 4.44Å; F10-P34 HydrophobicContact CG-CG 4.34Å; F10-P34 HydrophobicContact CZ-CB 3.92Å; F10-P34 HydrophobicContact CZ-CG 3.62Å; F10-P34 WeakPolarHBondContact O-CG 3.32Å; F10-V53 HydrophobicContact CE1-CB 4.34Å; F10-V53 HydrophobicContact CE1-CG1 4.41Å; F10-V53 HydrophobicContact CZ-CB 4.45Å; F10-V53 HydrophobicContact CZ-CG1 4.1Å; F10-A60 HydrophobicContact CE2-CB 4.33Å; F10-A60 HydrophobicContact CZ-CB 4.03Å; F10-W90 HydrophobicContact CE2-CZ3 4.44Å
11T93.3Very high91.6Very high55 Ų5548 Ų4834%0.33728%0.278SS..G310 helixtrans-76.6-2.9-177.851.90000114.9T9 Y33 G35 T55T9-T11 PolarHBondContact O-N 2.79Å; T9-T11 VanDerWaalsContact O-N 3.11Å; T11-Y33 PolarHBondContact O-OH 2.91Å; T11-G35 WeakPolarHBondContact O-CA 3.44Å; T11-G35 PolarHBondContact O-N 2.81Å; T11-T55 HydrophobicContact CG2-CG2 3.84Å
12S90.9Very high91.4Very high60 Ų6051.5 Ų51.542%0.4230%0.302SS..G310 helixtrans-102.8-2.3-176.7-56.60000114.4T9 F10T9-S12 VanDerWaalsContact CG2-OG 3.31Å; T9-S12 WeakPolarHBondContact CG2-OG 3.45Å; T9-S12 WeakPolarHBondContact O-CB 3.3Å; T9-S12 PolarHBondContact O-N 2.93Å; F10-S12 PolarHBondContact O-N 2.96Å
13Y88.9Confident91.1Very high62 Ų6252.2 Ų52.224%0.24332%0.322CS..SBendtrans-134149.2-174.5-64.1-89.4000112.1Y8 T9 P34 R79Y8-Y13 AromaticContact CD2-CD2 3.36Å; Y8-Y13 HydrophobicContact CD2-CD2 3.36Å; Y8-Y13 AromaticContact CD2-CE2 3.7Å; Y8-Y13 HydrophobicContact CD2-CE2 3.7Å; Y8-Y13 HydrophobicContact CD2-CG 4.26Å; Y8-Y13 AromaticContact CE2-CD2 3.78Å; Y8-Y13 HydrophobicContact CE2-CD2 3.78Å; Y8-Y13 HydrophobicContact CE2-CG 4.35Å; Y8-Y13 HydrophobicContact CG-CD2 4.41Å; Y8-Y13 HydrophobicContact CG-CE2 4.42Å; T9-Y13 WeakPolarHBondContact O-CD2 3.26Å; Y13-P34 WeakPolarHBondContact O-CD 3.47Å; Y13-R79 HydrophobicContact CD1-CG 3.95Å; Y13-R79 HydrophobicContact CG-CG 3.92Å
14W92.2Very high91Very high73 Ų7356.7 Ų56.728%0.27734%0.342SS..  trans-71.2139.1169.8-71.988.2000110.7D31 I32 Y33 S38 N40 N80W14-D31 HydrophobicContact CE3-CB 3.93Å; W14-D31 WeakPolarHBondContact CZ3-OD1 3.25Å; W14-I32 VanDerWaalsContact CE3-C 3.43Å; W14-Y33 AromaticContact CD1-CD2 3.75Å; W14-Y33 HydrophobicContact CD2-CD2 4.03Å; W14-Y33 HydrophobicContact CD2-CG 4.31Å; W14-Y33 AromaticContact CE2-CD2 3.88Å; W14-Y33 VanDerWaalsContact CE3-N 3.32Å; W14-Y33 AromaticContact CG-CD2 3.96Å; W14-Y33 HydrophobicContact CG-CD2 3.96Å; W14-Y33 HydrophobicContact CZ2-CG 4.29Å; W14-Y33 AromaticContact NE1-CD2 3.67Å; W14-S38 WeakPolarHBondContact CZ3-O 3.15Å; W14-N40 WeakPolarHBondContact CH2-ND2 2.88Å; W14-N40 WeakPolarHBondContact CZ3-ND2 2.96Å; W14-N80 HydrophobicContact CB-CB 3.83Å; W14-N80 PolarHBondContact O-N 3.29Å
15I93Very high90.8Very high0 Ų052.2 Ų52.20%034%0.339CS..EExtended strand (participates in β ladder)trans-104.3112.2173.6-34.7-60000107.6F10 D31 I32 P34 A60 W90F10-I15 HydrophobicContact CD2-CD1 3.83Å; F10-I15 HydrophobicContact CE2-CD1 3.44Å; F10-I15 VanDerWaalsContact CE2-CD1 3.44Å; F10-I15 HydrophobicContact CE2-CG1 3.83Å; F10-I15 HydrophobicContact CZ-CD1 4.35Å; F10-I15 HydrophobicContact CZ-CG1 4.32Å; I15-D31 CarbonylContact O-C 3.6Å; I15-D31 WeakPolarHBondContact O-CA 2.94Å; I15-D31 VanDerWaalsContact O-CB 3.29Å; I15-D31 WeakPolarHBondContact O-CB 3.19Å; I15-I32 HydrophobicContact CB-CG2 3.97Å; I15-I32 HydrophobicContact CG1-CG2 4.2Å; I15-I32 PolarHBondContact N-O 3.2Å; I15-I32 PolarHBondContact O-N 3.12Å; I15-P34 HydrophobicContact CD1-CG 3.76Å; I15-P34 HydrophobicContact CG1-CG 3.51Å; I15-A60 HydrophobicContact CB-CB 4.17Å; I15-A60 HydrophobicContact CG1-CB 4.11Å; I15-A60 HydrophobicContact CG2-CB 3.77Å; I15-W90 HydrophobicContact CD1-CH2 3.3Å; I15-W90 HydrophobicContact CD1-CZ3 3.68Å; I15-W90 HydrophobicContact CG2-CH2 4.25Å; I15-W90 HydrophobicContact CG2-CZ3 3.94Å
16T93.6Very high90.8Very high0 Ų057 Ų570%036%0.363CS..EExtended strand (participates in β ladder)trans-99.2136.9-177.1-63.60000110.6V18 C77 A78 F87T16-V18 HydrophobicContact CG2-CG1 4.03Å; T16-C77 CarbonylContact O-C 3.55Å; T16-C77 VanDerWaalsContact O-CA 3.25Å; T16-C77 WeakPolarHBondContact O-CA 3.38Å; T16-A78 PolarHBondContact N-O 2.79Å; T16-A78 PolarHBondContact O-N 3.01Å; T16-F87 HydrophobicContact CG2-CD1 4.33Å; T16-F87 HydrophobicContact CG2-CE1 3.69Å; T16-F87 HydrophobicContact CG2-CZ 4.16Å
17W94.7Very high91.1Very high1 Ų154 Ų540%0.00434%0.337CS..EExtended strand (participates in β ladder)trans-109.5132.6174.6-66.291.3000110.5V1 C3 I29 G30 L51 A60 M62 Y76 C77V1-W17 HydrophobicContact CB-CH2 4.1Å; V1-W17 HydrophobicContact CB-CZ3 3.81Å; V1-W17 HydrophobicContact CG1-CH2 3.97Å; V1-W17 HydrophobicContact CG1-CZ3 3.51Å; C3-W17 HydrophobicContact CB-CH2 3.54Å; C3-W17 HydrophobicContact CB-CZ2 3.81Å; C3-W17 HydrophobicContact CB-CZ3 4.38Å; W17-I29 HydrophobicContact CB-CB 4.18Å; W17-I29 HydrophobicContact CB-CD1 4.44Å; W17-I29 WeakPolarHBondContact O-CB 3.46Å; W17-I29 PolarHBondContact O-N 3.02Å; W17-G30 PolarHBondContact N-O 2.95Å; W17-L51 HydrophobicContact CG-CD2 4.09Å; W17-A60 HydrophobicContact CZ2-CB 4.16Å; W17-M62 HydrophobicContact CB-SD 4Å; W17-M62 HydrophobicContact CD2-CB 3.73Å; W17-M62 HydrophobicContact CD2-CE 4.49Å; W17-M62 HydrophobicContact CD2-SD 4.16Å; W17-M62 HydrophobicContact CE3-CB 3.97Å; W17-M62 HydrophobicContact CE3-CE 3.96Å; W17-M62 HydrophobicContact CE3-SD 4.21Å; W17-M62 HydrophobicContact CG-CB 4.25Å; W17-M62 HydrophobicContact CG-SD 4.1Å; W17-M62 HydrophobicContact CH2-CB 4.14Å; W17-M62 HydrophobicContact CZ2-CB 3.93Å; W17-M62 HydrophobicContact CZ3-CB 4.18Å; W17-M62 HydrophobicContact CZ3-CE 4.43Å; W17-Y76 WeakPolarHBondContact CA-O 3.46Å; W17-C77 HydrophobicContact CD2-CB 4.19Å; W17-C77 HydrophobicContact CE3-CB 3.87Å; W17-C77 HydrophobicContact CH2-CB 4Å; W17-C77 HydrophobicContact CZ2-CB 4.28Å; W17-C77 HydrophobicContact CZ3-CB 3.76Å
18V93.9Very high91.4Very high16 Ų1653.7 Ų53.710%0.09731%0.309CS..EExtended strand (participates in β ladder)trans-134.2148.9178.1-57.50000110.8T16 L26 E27 Y75 Y76T16-V18 HydrophobicContact CG2-CG1 4.03Å; V18-L26 HydrophobicContact CG2-CD2 4.17Å; V18-E27 CarbonylContact C-O 3.51Å; V18-E27 VanDerWaalsContact CA-O 3.31Å; V18-E27 WeakPolarHBondContact CA-O 3.44Å; V18-Y75 WeakPolarHBondContact O-CA 3.31Å; V18-Y76 HydrophobicContact CG2-CD2 4.2Å; V18-Y76 HydrophobicContact CG2-CG 4.41Å; V18-Y76 PolarHBondContact N-O 3.01Å; V18-Y76 PolarHBondContact O-N 3.11Å
19K93.6Very high91.9Very high0 Ų051.5 Ų51.50%030%0.3CS..EExtended strand (participates in β ladder)trans-111.6140.6175.2-178.4-175.3174.7-167.60109.6E27 I29 F45 E70 D71 A73 V74 Y75K19-E27 HydrophobicContact CB-CB 4.45Å; K19-E27 PolarHBondContact N-O 2.85Å; K19-E27 PolarHBondContact O-N 3.18Å; K19-I29 HydrophobicContact CB-CD1 3.98Å; K19-I29 HydrophobicContact CB-CG1 4.31Å; K19-F45 HydrophobicContact CD-CE1 4.11Å; K19-F45 HydrophobicContact CD-CZ 4.22Å; K19-E70 PolarHBondContact NZ-O 3.01Å; K19-D71 VanDerWaalsContact CE-O 3.3Å; K19-D71 WeakPolarHBondContact CE-O 3.23Å; K19-D71 VanDerWaalsContact NZ-CA 3.34Å; K19-D71 IonicContact NZ-OD1 3.66Å; K19-D71 PolarHBondContact NZ-OD1 2.96Å; K19-A73 HydrophobicContact CD-CB 3.88Å; K19-A73 HydrophobicContact CG-CB 3.31Å; K19-V74 CarbonylContact C-O 3.59Å; K19-Y75 HydrophobicContact CB-CD1 4.12Å; K19-Y75 HydrophobicContact CB-CE1 4.02Å; K19-Y75 HydrophobicContact CD-CE1 4.02Å; K19-Y75 HydrophobicContact CG-CD1 4.27Å; K19-Y75 HydrophobicContact CG-CE1 3.9Å; K19-Y75 HydrophobicContact CG-CE2 4.39Å
20Q93.7Very high92.1Very high68 Ų6847.4 Ų47.432%0.31828%0.275SS..EExtended strand (participates in β ladder)trans-127.4117.3173-165.3-179.228.200110.1L26 A73 V74 Y76Q20-L26 HydrophobicContact CB-CD2 3.85Å; Q20-L26 HydrophobicContact CG-CD2 4.01Å; Q20-A73 VanDerWaalsContact O-CB 3.29Å; Q20-A73 WeakPolarHBondContact O-CB 3.44Å; Q20-V74 PolarHBondContact N-O 2.95Å; Q20-V74 PolarHBondContact O-N 3.12Å; Q20-Y76 HydrophobicContact CB-CD2 4.42Å; Q20-Y76 HydrophobicContact CB-CE2 3.73Å; Q20-Y76 PolarHBondContact OE1-OH 3.23Å
21R93Very high92.3Very high57 Ų5747.8 Ų47.822%0.21528%0.278CS..  trans-86.3150.3168.9-64.1-167.7-174.9113.5-8.1110.4G23 Q24 E27 E70 A73R21-G23 PolarHBondContact O-N 2.85Å; R21-Q24 HydrophobicContact CB-CB 4.01Å; R21-Q24 HydrophobicContact CB-CG 4.02Å; R21-Q24 VanDerWaalsContact NH1-OE1 3.16Å; R21-Q24 PolarHBondContact O-N 2.8Å; R21-E27 IonicContact CZ-OE1 3.43Å; R21-E27 IonicContact NH1-OE1 2.72Å; R21-E27 PolarHBondContact NH1-OE1 2.89Å; R21-E70 VanDerWaalsContact CZ-O 3.25Å; R21-E70 PolarHBondContact NE-O 3.02Å; R21-E70 PolarHBondContact NH2-O 2.84Å; R21-A73 HydrophobicContact CG-CB 4.17Å
22P87.8Confident92.4Very high122 Ų12245.4 Ų45.479%0.79226%0.263SS*.THydrogen-bonded Turntrans-53125.9172.6-25.134.4000111.3Q24P22-Q24 PolarHBondContact O-N 3.42Å
23G88.9Confident92.6Very high93 Ų9345.6 Ų45.696%0.95926%0.255SS*.THydrogen-bonded Turntrans735.8-179.500000115.7R21R21-G23 PolarHBondContact O-N 2.85Å
24Q89.5Confident92.9Very high98 Ų9843 Ų4346%0.45825%0.245SC..SBendtrans-114.6162.1175.2-57.8-171.7-3.200111.6R21 P22R21-Q24 HydrophobicContact CB-CB 4.01Å; R21-Q24 HydrophobicContact CB-CG 4.02Å; R21-Q24 VanDerWaalsContact NH1-OE1 3.16Å; R21-Q24 PolarHBondContact O-N 2.8Å; P22-Q24 PolarHBondContact O-N 3.42Å
25G88.3Confident93Very high56 Ų5641.8 Ų41.858%0.57726%0.256SS*.  trans-68175.8172.900000113.1
26L90.6Very high93.1Very high110 Ų11045.4 Ų45.458%0.57628%0.281SS*.EExtended strand (participates in β ladder)trans-72.1127.9172-64.4172.8000110V18 Q20V18-L26 HydrophobicContact CG2-CD2 4.17Å; Q20-L26 HydrophobicContact CB-CD2 3.85Å; Q20-L26 HydrophobicContact CG-CD2 4.01Å
27E93.2Very high93.1Very high37 Ų3747.3 Ų47.317%0.17330%0.301CS..EExtended strand (participates in β ladder)trans-104117.9172.7-64.8-170.4-100.700109.4V18 K19 R21 F45V18-E27 CarbonylContact C-O 3.51Å; V18-E27 VanDerWaalsContact CA-O 3.31Å; V18-E27 WeakPolarHBondContact CA-O 3.44Å; K19-E27 HydrophobicContact CB-CB 4.45Å; K19-E27 PolarHBondContact N-O 2.85Å; K19-E27 PolarHBondContact O-N 3.18Å; R21-E27 IonicContact CZ-OE1 3.43Å; R21-E27 IonicContact NH1-OE1 2.72Å; R21-E27 PolarHBondContact NH1-OE1 2.89Å; E27-F45 HydrophobicContact CB-CE2 4.43Å; E27-F45 HydrophobicContact CB-CZ 4.4Å
28W93.3Very high93.1Very high81 Ų8150.1 Ų50.131%0.30732%0.32SS..EExtended strand (participates in β ladder)trans-71.1128.6175.6-179.379000111.1D31 N40 Y41 N42W28-D31 HydrophobicContact CZ2-CB 4.46Å; W28-N40 HydrophobicContact CH2-CB 3.98Å; W28-N40 HydrophobicContact CZ2-CB 4.27Å; W28-Y41 VanDerWaalsContact CZ3-C 3.46Å; W28-N42 HydrophobicContact CE3-CB 3.65Å; W28-N42 HydrophobicContact CZ3-CB 3.79Å; W28-N42 VanDerWaalsContact O-CB 3.26Å; W28-N42 WeakPolarHBondContact O-CB 3.23Å; W28-N42 PolarHBondContact O-ND2 3.19Å
29I95.4Very high93.2Very high0 Ų051.9 Ų51.90%033%0.331CS..EExtended strand (participates in β ladder)trans-93.5-47.2179.4-68.5166.4000110.6W17 K19 N42 F45 A49 M62 Y75W17-I29 HydrophobicContact CB-CB 4.18Å; W17-I29 HydrophobicContact CB-CD1 4.44Å; W17-I29 WeakPolarHBondContact O-CB 3.46Å; W17-I29 PolarHBondContact O-N 3.02Å; K19-I29 HydrophobicContact CB-CD1 3.98Å; K19-I29 HydrophobicContact CB-CG1 4.31Å; I29-N42 WeakPolarHBondContact O-CB 2.58Å; I29-N42 PolarHBondContact O-N 2.72Å; I29-F45 HydrophobicContact CB-CB 4.48Å; I29-F45 HydrophobicContact CB-CD2 4.39Å; I29-F45 HydrophobicContact CB-CG 4.32Å; I29-F45 HydrophobicContact CG1-CD1 4.09Å; I29-F45 HydrophobicContact CG1-CD2 4.1Å; I29-F45 HydrophobicContact CG1-CE1 4.22Å; I29-F45 HydrophobicContact CG1-CE2 4.22Å; I29-F45 HydrophobicContact CG1-CG 4.03Å; I29-F45 HydrophobicContact CG1-CZ 4.28Å; I29-F45 HydrophobicContact CG2-CB 3.85Å; I29-F45 HydrophobicContact CG2-CG 4.14Å; I29-A49 HydrophobicContact CG2-CB 3.79Å; I29-M62 HydrophobicContact CD1-CE 4.16Å; I29-M62 HydrophobicContact CD1-SD 3.7Å; I29-M62 HydrophobicContact CG2-SD 3.96Å; I29-Y75 HydrophobicContact CD1-CD1 3.61Å; I29-Y75 HydrophobicContact CD1-CE1 3.68Å
30G95.3Very high93.3Very high0 Ų055.7 Ų55.70%035%0.351CS..EExtended strand (participates in β ladder)trans166.3175.1-169.900000111.5W17 N40W17-G30 PolarHBondContact N-O 2.95Å; G30-N40 CarbonylContact C-O 3.6Å; G30-N40 WeakPolarHBondContact CA-O 3.37Å
31D95Very high93.4Very high15 Ų1554.9 Ų54.98%0.0835%0.346CS..EExtended strand (participates in β ladder)trans-142.2160.217256.136.8000112.2W14 I15 W28 T39 N40 L51W14-D31 HydrophobicContact CE3-CB 3.93Å; W14-D31 WeakPolarHBondContact CZ3-OD1 3.25Å; I15-D31 CarbonylContact O-C 3.6Å; I15-D31 WeakPolarHBondContact O-CA 2.94Å; I15-D31 VanDerWaalsContact O-CB 3.29Å; I15-D31 WeakPolarHBondContact O-CB 3.19Å; W28-D31 HydrophobicContact CZ2-CB 4.46Å; D31-T39 CarbonylContact O-C 3.57Å; D31-T39 VanDerWaalsContact O-CA 3.26Å; D31-T39 WeakPolarHBondContact O-CA 3.26Å; D31-N40 PolarHBondContact N-O 2.86Å; D31-N40 PolarHBondContact O-N 2.93Å; D31-N40 VanDerWaalsContact OD1-CB 3.26Å; D31-N40 WeakPolarHBondContact OD1-CB 3.42Å; D31-N40 PolarHBondContact OD1-ND2 3.43Å; D31-L51 WeakPolarHBondContact O-CD1 3.22Å
32I95.7Very high93.5Very high4 Ų454.2 Ų54.22%0.02135%0.347CS..EExtended strand (participates in β ladder)trans-133.9134.6176.8-175.3158.2000109.7W14 I15 P34 S38 T39 L51 V53W14-I32 VanDerWaalsContact CE3-C 3.43Å; I15-I32 HydrophobicContact CB-CG2 3.97Å; I15-I32 HydrophobicContact CG1-CG2 4.2Å; I15-I32 PolarHBondContact N-O 3.2Å; I15-I32 PolarHBondContact O-N 3.12Å; I32-P34 WeakPolarHBondContact O-CD 3.12Å; I32-S38 CarbonylContact C-O 3.51Å; I32-S38 WeakPolarHBondContact CA-O 3.29Å; I32-T39 HydrophobicContact CB-CG2 3.9Å; I32-T39 HydrophobicContact CD1-CG2 3.61Å; I32-T39 HydrophobicContact CG1-CG2 3.7Å; I32-L51 HydrophobicContact CB-CB 4.13Å; I32-L51 HydrophobicContact CB-CD1 4.43Å; I32-L51 HydrophobicContact CD1-CB 4.2Å; I32-L51 HydrophobicContact CG2-CB 4.38Å; I32-V53 HydrophobicContact CB-CG1 4.48Å; I32-V53 HydrophobicContact CD1-CB 4.45Å; I32-V53 HydrophobicContact CD1-CG1 3.74Å; I32-V53 HydrophobicContact CD1-CG2 4.19Å; I32-V53 HydrophobicContact CG1-CG1 3.86Å; I32-V53 HydrophobicContact CG2-CG1 3.8Å
33Y95.2Very high93.7Very high65 Ų6554.8 Ų54.826%0.25534%0.339SS..EExtended strand (participates in β ladder)trans-95.3108.9172.9-171.1-108.8000109.6T11 W14 G35 S36 G37 S38T11-Y33 PolarHBondContact O-OH 2.91Å; W14-Y33 AromaticContact CD1-CD2 3.75Å; W14-Y33 HydrophobicContact CD2-CD2 4.03Å; W14-Y33 HydrophobicContact CD2-CG 4.31Å; W14-Y33 AromaticContact CE2-CD2 3.88Å; W14-Y33 VanDerWaalsContact CE3-N 3.32Å; W14-Y33 AromaticContact CG-CD2 3.96Å; W14-Y33 HydrophobicContact CG-CD2 3.96Å; W14-Y33 HydrophobicContact CZ2-CG 4.29Å; W14-Y33 AromaticContact NE1-CD2 3.67Å; Y33-G35 PolarHBondContact O-N 3.35Å; Y33-S36 WeakPolarHBondContact CD1-OG 3.38Å; Y33-S36 PolarHBondContact O-N 2.97Å; Y33-G37 WeakPolarHBondContact O-CA 3.47Å; Y33-G37 PolarHBondContact O-N 2.82Å; Y33-S38 PolarHBondContact N-O 3.11Å
34P94.9Very high93.9Very high7 Ų757.3 Ų57.35%0.04532%0.323CS..THydrogen-bonded Turntrans-67.3-22.6-171.7-18.832000113.9F10 Y13 I15 I32 S36 V53 T55F10-P34 HydrophobicContact CD1-CB 3.82Å; F10-P34 HydrophobicContact CD1-CG 4.13Å; F10-P34 HydrophobicContact CD2-CG 4.17Å; F10-P34 HydrophobicContact CE1-CB 3.53Å; F10-P34 HydrophobicContact CE1-CG 3.77Å; F10-P34 HydrophobicContact CE2-CG 3.84Å; F10-P34 HydrophobicContact CG-CB 4.44Å; F10-P34 HydrophobicContact CG-CG 4.34Å; F10-P34 HydrophobicContact CZ-CB 3.92Å; F10-P34 HydrophobicContact CZ-CG 3.62Å; F10-P34 WeakPolarHBondContact O-CG 3.32Å; Y13-P34 WeakPolarHBondContact O-CD 3.47Å; I15-P34 HydrophobicContact CD1-CG 3.76Å; I15-P34 HydrophobicContact CG1-CG 3.51Å; I32-P34 WeakPolarHBondContact O-CD 3.12Å; P34-S36 VanDerWaalsContact C-N 3.35Å; P34-V53 HydrophobicContact CB-CB 4.22Å; P34-V53 HydrophobicContact CB-CG1 3.91Å; P34-V53 HydrophobicContact CB-CG2 4.33Å; P34-V53 HydrophobicContact CG-CG1 3.94Å; P34-T55 HydrophobicContact CB-CG2 4.41Å
35G94.3Very high94Very high48 Ų4853.1 Ų53.150%0.49530%0.303SS..THydrogen-bonded Turntrans-69.5-27178.600000114.6T11 Y33T11-G35 WeakPolarHBondContact O-CA 3.44Å; T11-G35 PolarHBondContact O-N 2.81Å; Y33-G35 PolarHBondContact O-N 3.35Å
36S94.6Very high94.2Very high76 Ų7655.8 Ų55.853%0.53130%0.299SS..THydrogen-bonded Turntrans-123.5-13.8179.766.80000113.9Y33 P34 S38Y33-S36 WeakPolarHBondContact CD1-OG 3.38Å; Y33-S36 PolarHBondContact O-N 2.97Å; P34-S36 VanDerWaalsContact C-N 3.35Å; S36-S38 PolarHBondContact O-N 3.02Å; S36-S38 VanDerWaalsContact OG-CB 3.27Å; S36-S38 WeakPolarHBondContact OG-CB 3.4Å; S36-S38 PolarHBondContact OG-N 2.68Å; S36-S38 VanDerWaalsContact OG-N 3.16Å; S36-S38 PolarHBondContact OG-OG 2.85Å
37G93.8Very high94.3Very high40 Ų4055.2 Ų55.241%0.41230%0.304SS..THydrogen-bonded Turntrans72.67.7-169.500000113.9Y33Y33-G37 WeakPolarHBondContact O-CA 3.47Å; Y33-G37 PolarHBondContact O-N 2.82Å
38S95.5Very high94.3Very high59 Ų5955.7 Ų55.741%0.41331%0.306SS..EExtended strand (participates in β ladder)trans-62.3138.6176.8-620000110.5W14 I32 Y33 S36W14-S38 WeakPolarHBondContact CZ3-O 3.15Å; I32-S38 CarbonylContact C-O 3.51Å; I32-S38 WeakPolarHBondContact CA-O 3.29Å; Y33-S38 PolarHBondContact N-O 3.11Å; S36-S38 PolarHBondContact O-N 3.02Å; S36-S38 VanDerWaalsContact OG-CB 3.27Å; S36-S38 WeakPolarHBondContact OG-CB 3.4Å; S36-S38 PolarHBondContact OG-N 2.68Å; S36-S38 VanDerWaalsContact OG-N 3.16Å; S36-S38 PolarHBondContact OG-OG 2.85Å
39T96.2Very high94.4Very high54 Ų5452 Ų5233%0.33129%0.292SS..EExtended strand (participates in β ladder)trans-129141.8-177.948.50000111.3D31 I32 Y41 L51D31-T39 CarbonylContact O-C 3.57Å; D31-T39 VanDerWaalsContact O-CA 3.26Å; D31-T39 WeakPolarHBondContact O-CA 3.26Å; I32-T39 HydrophobicContact CB-CG2 3.9Å; I32-T39 HydrophobicContact CD1-CG2 3.61Å; I32-T39 HydrophobicContact CG1-CG2 3.7Å; T39-Y41 HydrophobicContact CG2-CE2 4.45Å; T39-Y41 WeakPolarHBondContact OG1-CE2 3.03Å; T39-L51 HydrophobicContact CG2-CB 4.1Å
40N95.6Very high94.5Very high79 Ų7955.1 Ų55.142%0.42231%0.312SS..EExtended strand (participates in β ladder)trans-119.1148.6165-52.6-65.8000109.5W14 W28 G30 D31W14-N40 WeakPolarHBondContact CH2-ND2 2.88Å; W14-N40 WeakPolarHBondContact CZ3-ND2 2.96Å; W28-N40 HydrophobicContact CH2-CB 3.98Å; W28-N40 HydrophobicContact CZ2-CB 4.27Å; G30-N40 CarbonylContact C-O 3.6Å; G30-N40 WeakPolarHBondContact CA-O 3.37Å; D31-N40 PolarHBondContact N-O 2.86Å; D31-N40 PolarHBondContact O-N 2.93Å; D31-N40 VanDerWaalsContact OD1-CB 3.26Å; D31-N40 WeakPolarHBondContact OD1-CB 3.42Å; D31-N40 PolarHBondContact OD1-ND2 3.43Å
41Y95.6Very high94.6Very high52 Ų5255.5 Ų55.520%0.20431%0.314CS..EExtended strand (participates in β ladder)trans-131.6147.1-179.2-68.8-86.5000110.7W28 T39 K46 A49 L51W28-Y41 VanDerWaalsContact CZ3-C 3.46Å; T39-Y41 HydrophobicContact CG2-CE2 4.45Å; T39-Y41 WeakPolarHBondContact OG1-CE2 3.03Å; Y41-K46 HydrophobicContact CD2-CG 4.48Å; Y41-K46 HydrophobicContact CG-CB 4.47Å; Y41-K46 HydrophobicContact CG-CG 4.22Å; Y41-A49 WeakPolarHBondContact CE1-O 2.85Å; Y41-L51 HydrophobicContact CE1-CD1 4.07Å; Y41-L51 HydrophobicContact CE1-CG 3.71Å; Y41-L51 PolarHBondContact OH-N 2.01Å
42N94.4Very high94.7Very high43 Ų4358 Ų5823%0.2333%0.329CS..  trans-73.7130.3156.5-175.5-27.4000108.2W28 I29 K44 F45 K46W28-N42 HydrophobicContact CE3-CB 3.65Å; W28-N42 HydrophobicContact CZ3-CB 3.79Å; W28-N42 VanDerWaalsContact O-CB 3.26Å; W28-N42 WeakPolarHBondContact O-CB 3.23Å; W28-N42 PolarHBondContact O-ND2 3.19Å; I29-N42 WeakPolarHBondContact O-CB 2.58Å; I29-N42 PolarHBondContact O-N 2.72Å; N42-K44 PolarHBondContact O-N 2.97Å; N42-K44 PolarHBondContact OD1-N 3.1Å; N42-K44 VanDerWaalsContact OD1-N 3.1Å; N42-F45 HydrophobicContact CB-CD2 3.97Å; N42-F45 PolarHBondContact O-N 2.86Å; N42-K46 PolarHBondContact O-N 3.24Å; N42-K46 VanDerWaalsContact O-N 3.08Å
43E93.4Very high94.8Very high134 Ų13459.7 Ų59.763%0.62634%0.34SS*.THydrogen-bonded Turntrans-54.7-29.3-178.5-69.5-61.4147.100112.8F45 K46E43-F45 VanDerWaalsContact C-N 3.25Å; E43-F45 PolarHBondContact O-N 3.16Å; E43-K46 IonicContact OE1-NZ 2.84Å; E43-K46 PolarHBondContact OE1-NZ 3.3Å; E43-K46 WeakPolarHBondContact OE2-CD 3.42Å; E43-K46 IonicContact OE2-NZ 3.51Å
44K91.3Very high94.8Very high145 Ų14559.2 Ų59.263%0.6334%0.342SS*.THydrogen-bonded Turntrans-62.1-29.3174.4-68.5-176.9178.5-179.80114.2N42N42-K44 PolarHBondContact O-N 2.97Å; N42-K44 PolarHBondContact OD1-N 3.1Å; N42-K44 VanDerWaalsContact OD1-N 3.1Å
45F92.6Very high94.8Very high10 Ų1062.5 Ų62.54%0.04436%0.362CS..THydrogen-bonded Turntrans-112.3-9.7-172.1-63.6-80.6000113.4K19 E27 I29 N42 E43 S47 K48 A49K19-F45 HydrophobicContact CD-CE1 4.11Å; K19-F45 HydrophobicContact CD-CZ 4.22Å; E27-F45 HydrophobicContact CB-CE2 4.43Å; E27-F45 HydrophobicContact CB-CZ 4.4Å; I29-F45 HydrophobicContact CB-CB 4.48Å; I29-F45 HydrophobicContact CB-CD2 4.39Å; I29-F45 HydrophobicContact CB-CG 4.32Å; I29-F45 HydrophobicContact CG1-CD1 4.09Å; I29-F45 HydrophobicContact CG1-CD2 4.1Å; I29-F45 HydrophobicContact CG1-CE1 4.22Å; I29-F45 HydrophobicContact CG1-CE2 4.22Å; I29-F45 HydrophobicContact CG1-CG 4.03Å; I29-F45 HydrophobicContact CG1-CZ 4.28Å; I29-F45 HydrophobicContact CG2-CB 3.85Å; I29-F45 HydrophobicContact CG2-CG 4.14Å; N42-F45 HydrophobicContact CB-CD2 3.97Å; N42-F45 PolarHBondContact O-N 2.86Å; E43-F45 VanDerWaalsContact C-N 3.25Å; E43-F45 PolarHBondContact O-N 3.16Å; F45-S47 PolarHBondContact O-N 3.06Å; F45-S47 VanDerWaalsContact O-N 3.13Å; F45-K48 CarbonylContact O-C 3.56Å; F45-K48 PolarHBondContact O-N 3.23Å; F45-A49 HydrophobicContact CB-CB 4.44Å; F45-A49 PolarHBondContact O-N 2.64Å
46K91.8Very high94.7Very high113 Ų11365.2 Ų65.249%0.49137%0.373SS..THydrogen-bonded Turntrans-55.8-31.2-176.8-165.7178.1-168172.10114.3Y41 N42 E43Y41-K46 HydrophobicContact CD2-CG 4.48Å; Y41-K46 HydrophobicContact CG-CB 4.47Å; Y41-K46 HydrophobicContact CG-CG 4.22Å; N42-K46 PolarHBondContact O-N 3.24Å; N42-K46 VanDerWaalsContact O-N 3.08Å; E43-K46 IonicContact OE1-NZ 2.84Å; E43-K46 PolarHBondContact OE1-NZ 3.3Å; E43-K46 WeakPolarHBondContact OE2-CD 3.42Å; E43-K46 IonicContact OE2-NZ 3.51Å
47S92.9Very high94.8Very high97 Ų9763.4 Ų63.468%0.67836%0.361SS*.THydrogen-bonded Turntrans-88.5-12.4176.459.10000114.2F45F45-S47 PolarHBondContact O-N 3.06Å; F45-S47 VanDerWaalsContact O-N 3.13Å
48K93.8Very high94.8Very high47 Ų4763.4 Ų63.420%0.20436%0.355CS..THydrogen-bonded Turntrans-109.9-23.2-174.8-65.1-172.7175.5-169.80113.5F45 L64 S65 D71F45-K48 CarbonylContact O-C 3.56Å; F45-K48 PolarHBondContact O-N 3.23Å; K48-L64 CarbonylContact O-C 3.45Å; K48-L64 VanDerWaalsContact O-CA 3.28Å; K48-L64 WeakPolarHBondContact O-CA 3.28Å; K48-S65 PolarHBondContact O-N 3.46Å; K48-S65 PolarHBondContact O-OG 3.28Å; K48-D71 IonicContact NZ-OD1 2.64Å; K48-D71 PolarHBondContact NZ-OD1 3.43Å; K48-D71 IonicContact NZ-OD2 3.24Å; K48-D71 PolarHBondContact NZ-OD2 2.83Å
49A96.1Very high94.8Very high3 Ų361.1 Ų61.13%0.02534%0.338CS..EExtended strand (participates in β ladder)trans-120.1132.8-173.300000110.9I29 Y41 F45 M62 Q63 L64I29-A49 HydrophobicContact CG2-CB 3.79Å; Y41-A49 WeakPolarHBondContact CE1-O 2.85Å; F45-A49 HydrophobicContact CB-CB 4.44Å; F45-A49 PolarHBondContact O-N 2.64Å; A49-M62 HydrophobicContact CB-CG 4.37Å; A49-M62 HydrophobicContact CB-SD 4.49Å; A49-Q63 CarbonylContact C-O 3.48Å; A49-Q63 WeakPolarHBondContact CA-O 3.42Å; A49-L64 HydrophobicContact CB-CD2 4.07Å
50T97.4Very high94.8Very high66 Ų6658.6 Ų58.641%0.40532%0.322SS..EExtended strand (participates in β ladder)trans-118.2121.6169.2-56.50000108.4T52 M62 Q63T50-T52 HydrophobicContact CG2-CG2 4.24Å; T50-M62 WeakPolarHBondContact O-CA 3.33Å; T50-Q63 PolarHBondContact N-O 2.87Å; T50-Q63 PolarHBondContact O-N 2.87Å
51L97.2Very high94.8Very high9 Ų958.9 Ų58.95%0.04732%0.318CS..EExtended strand (participates in β ladder)trans-97.7130.6178.1-52.6-175.7000110.3W17 D31 I32 T39 Y41 Y61 M62W17-L51 HydrophobicContact CG-CD2 4.09Å; D31-L51 WeakPolarHBondContact O-CD1 3.22Å; I32-L51 HydrophobicContact CB-CB 4.13Å; I32-L51 HydrophobicContact CB-CD1 4.43Å; I32-L51 HydrophobicContact CD1-CB 4.2Å; I32-L51 HydrophobicContact CG2-CB 4.38Å; T39-L51 HydrophobicContact CG2-CB 4.1Å; Y41-L51 HydrophobicContact CE1-CD1 4.07Å; Y41-L51 HydrophobicContact CE1-CG 3.71Å; Y41-L51 PolarHBondContact OH-N 2.01Å; L51-Y61 WeakPolarHBondContact CA-O 3.46Å; L51-M62 HydrophobicContact CD2-CB 3.75Å; L51-M62 HydrophobicContact CD2-CG 3.63Å; L51-M62 HydrophobicContact CD2-SD 4.28Å
52T97.3Very high94.8Very high66 Ų6656.5 Ų56.541%0.40531%0.309SS..EExtended strand (participates in β ladder)trans-137.8165176.263.20000111T50 Y61T50-T52 HydrophobicContact CG2-CG2 4.24Å; T52-Y61 PolarHBondContact N-O 2.83Å; T52-Y61 PolarHBondContact O-N 3.13Å
53V96.6Very high94.9Very high41 Ų4160.6 Ų60.625%0.24833%0.327CS..EExtended strand (participates in β ladder)trans-136.8145.6178.8-70.50000110.3F10 I32 P34 A60F10-V53 HydrophobicContact CE1-CB 4.34Å; F10-V53 HydrophobicContact CE1-CG1 4.41Å; F10-V53 HydrophobicContact CZ-CB 4.45Å; F10-V53 HydrophobicContact CZ-CG1 4.1Å; I32-V53 HydrophobicContact CB-CG1 4.48Å; I32-V53 HydrophobicContact CD1-CB 4.45Å; I32-V53 HydrophobicContact CD1-CG1 3.74Å; I32-V53 HydrophobicContact CD1-CG2 4.19Å; I32-V53 HydrophobicContact CG1-CG1 3.86Å; I32-V53 HydrophobicContact CG2-CG1 3.8Å; P34-V53 HydrophobicContact CB-CB 4.22Å; P34-V53 HydrophobicContact CB-CG1 3.91Å; P34-V53 HydrophobicContact CB-CG2 4.33Å; P34-V53 HydrophobicContact CG-CG1 3.94Å; V53-A60 HydrophobicContact CG1-CB 4.16Å
54D95.9Very high95Very high55 Ų5556 Ų5629%0.29431%0.306SS..EExtended strand (participates in β ladder)trans-117.7104.3164174.18.9000107.9S56 S57 S58 T59 Y61D54-S56 VanDerWaalsContact C-N 3.28Å; D54-S56 PolarHBondContact O-N 3.47Å; D54-S56 WeakPolarHBondContact OD1-CB 2.95Å; D54-S56 PolarHBondContact OD1-N 2.95Å; D54-S56 PolarHBondContact OD1-OG 2.79Å; D54-S56 PolarHBondContact OD2-OG 2.84Å; D54-S57 PolarHBondContact OD1-N 2.83Å; D54-S57 VanDerWaalsContact OD2-CB 3.28Å; D54-S57 WeakPolarHBondContact OD2-CB 3.47Å; D54-S57 PolarHBondContact OD2-OG 2.87Å; D54-S58 WeakPolarHBondContact O-CA 3.49Å; D54-S58 PolarHBondContact O-N 2.86Å; D54-T59 PolarHBondContact N-O 3.08Å; D54-T59 PolarHBondContact O-N 2.91Å; D54-Y61 HydrophobicContact CB-CE2 3.87Å
55T94.3Very high95.1Very high76 Ų7651.3 Ų51.347%0.46629%0.292SS..THydrogen-bonded Turntrans-71.5-24.8-178.4540000112.3T11 P34 S58T11-T55 HydrophobicContact CG2-CG2 3.84Å; P34-T55 HydrophobicContact CB-CG2 4.41Å; T55-S58 PolarHBondContact O-N 3.19Å
56S93.7Very high95Very high105 Ų10555.7 Ų55.773%0.73432%0.323SS*.THydrogen-bonded Turntrans-68.9-37.6179.175.70000111.9D54D54-S56 VanDerWaalsContact C-N 3.28Å; D54-S56 PolarHBondContact O-N 3.47Å; D54-S56 WeakPolarHBondContact OD1-CB 2.95Å; D54-S56 PolarHBondContact OD1-N 2.95Å; D54-S56 PolarHBondContact OD1-OG 2.79Å; D54-S56 PolarHBondContact OD2-OG 2.84Å
57S94.9Very high95Very high37 Ų3752.7 Ų52.726%0.25931%0.313SS..THydrogen-bonded Turntrans-96.8-1.2176.468.20000113.7D54 T59D54-S57 PolarHBondContact OD1-N 2.83Å; D54-S57 VanDerWaalsContact OD2-CB 3.28Å; D54-S57 WeakPolarHBondContact OD2-CB 3.47Å; D54-S57 PolarHBondContact OD2-OG 2.87Å; S57-T59 VanDerWaalsContact C-N 3.27Å; S57-T59 PolarHBondContact O-N 3.04Å; S57-T59 PolarHBondContact O-OG1 2.88Å; S57-T59 WeakPolarHBondContact OG-CB 2.95Å; S57-T59 PolarHBondContact OG-OG1 2.89Å; S57-T59 VanDerWaalsContact OG-OG1 3.06Å
58S94.3Very high95Very high41 Ų4151 Ų5129%0.28730%0.299SS..THydrogen-bonded Turntrans52.444.8-172.7-59.90000112.6A5 D54 T55A5-S58 VanDerWaalsContact CB-O 3.31Å; A5-S58 WeakPolarHBondContact CB-O 3.45Å; A5-S58 PolarHBondContact N-O 2.8Å; D54-S58 WeakPolarHBondContact O-CA 3.49Å; D54-S58 PolarHBondContact O-N 2.86Å; T55-S58 PolarHBondContact O-N 3.19Å
59T95.4Very high94.9Very high11 Ų1152.2 Ų52.27%0.06731%0.313CS..EExtended strand (participates in β ladder)trans-122.4128-175.5-51.10000110.6C3 K4 D54 S57 Y61C3-T59 CarbonylContact O-C 3.54Å; C3-T59 WeakPolarHBondContact O-CA 3.33Å; K4-T59 HydrophobicContact CB-CG2 4.44Å; D54-T59 PolarHBondContact N-O 3.08Å; D54-T59 PolarHBondContact O-N 2.91Å; S57-T59 VanDerWaalsContact C-N 3.27Å; S57-T59 PolarHBondContact O-N 3.04Å; S57-T59 PolarHBondContact O-OG1 2.88Å; S57-T59 WeakPolarHBondContact OG-CB 2.95Å; S57-T59 PolarHBondContact OG-OG1 2.89Å; S57-T59 VanDerWaalsContact OG-OG1 3.06Å; T59-Y61 HydrophobicContact CG2-CD1 4.33Å; T59-Y61 HydrophobicContact CG2-CD2 4.39Å; T59-Y61 HydrophobicContact CG2-CE1 3.69Å; T59-Y61 HydrophobicContact CG2-CE2 3.76Å; T59-Y61 WeakPolarHBondContact CG2-OH 3.43Å
60A95.6Very high94.5Very high0 Ų058.4 Ų58.40%034%0.341CS..EExtended strand (participates in β ladder)trans-94.4149.6167.700000110.2S2 C3 F10 I15 W17 V53S2-A60 CarbonylContact C-O 3.53Å; S2-A60 WeakPolarHBondContact CA-O 3.31Å; C3-A60 HydrophobicContact CB-CB 4.42Å; C3-A60 PolarHBondContact N-O 3.22Å; C3-A60 PolarHBondContact O-N 3.3Å; F10-A60 HydrophobicContact CE2-CB 4.33Å; F10-A60 HydrophobicContact CZ-CB 4.03Å; I15-A60 HydrophobicContact CB-CB 4.17Å; I15-A60 HydrophobicContact CG1-CB 4.11Å; I15-A60 HydrophobicContact CG2-CB 3.77Å; W17-A60 HydrophobicContact CZ2-CB 4.16Å; V53-A60 HydrophobicContact CG1-CB 4.16Å
61Y96.4Very high94.3Very high85 Ų8555.5 Ų55.533%0.33332%0.323SS..EExtended strand (participates in β ladder)trans-130.5143.5178.3-55.6-90.2000110.4V1 L51 T52 D54 T59V1-Y61 CarbonylContact O-C 3.57Å; V1-Y61 WeakPolarHBondContact O-CA 3.29Å; L51-Y61 WeakPolarHBondContact CA-O 3.46Å; T52-Y61 PolarHBondContact N-O 2.83Å; T52-Y61 PolarHBondContact O-N 3.13Å; D54-Y61 HydrophobicContact CB-CE2 3.87Å; T59-Y61 HydrophobicContact CG2-CD1 4.33Å; T59-Y61 HydrophobicContact CG2-CD2 4.39Å; T59-Y61 HydrophobicContact CG2-CE1 3.69Å; T59-Y61 HydrophobicContact CG2-CE2 3.76Å; T59-Y61 WeakPolarHBondContact CG2-OH 3.43Å
62M96.6Very high94.1Very high2 Ų256.7 Ų56.71%0.0133%0.332CS..EExtended strand (participates in β ladder)trans-120.4114.7165.5178-178.167.400108.1V1 W17 I29 A49 T50 L51 L64 Y75V1-M62 HydrophobicContact CB-CE 4.2Å; V1-M62 HydrophobicContact CG2-CE 3.82Å; V1-M62 PolarHBondContact N-O 2.78Å; V1-M62 PolarHBondContact O-N 2.84Å; W17-M62 HydrophobicContact CB-SD 4Å; W17-M62 HydrophobicContact CD2-CB 3.73Å; W17-M62 HydrophobicContact CD2-CE 4.49Å; W17-M62 HydrophobicContact CD2-SD 4.16Å; W17-M62 HydrophobicContact CE3-CB 3.97Å; W17-M62 HydrophobicContact CE3-CE 3.96Å; W17-M62 HydrophobicContact CE3-SD 4.21Å; W17-M62 HydrophobicContact CG-CB 4.25Å; W17-M62 HydrophobicContact CG-SD 4.1Å; W17-M62 HydrophobicContact CH2-CB 4.14Å; W17-M62 HydrophobicContact CZ2-CB 3.93Å; W17-M62 HydrophobicContact CZ3-CB 4.18Å; W17-M62 HydrophobicContact CZ3-CE 4.43Å; I29-M62 HydrophobicContact CD1-CE 4.16Å; I29-M62 HydrophobicContact CD1-SD 3.7Å; I29-M62 HydrophobicContact CG2-SD 3.96Å; A49-M62 HydrophobicContact CB-CG 4.37Å; A49-M62 HydrophobicContact CB-SD 4.49Å; T50-M62 WeakPolarHBondContact O-CA 3.33Å; L51-M62 HydrophobicContact CD2-CB 3.75Å; L51-M62 HydrophobicContact CD2-CG 3.63Å; L51-M62 HydrophobicContact CD2-SD 4.28Å; M62-L64 HydrophobicContact CE-CD1 3.93Å; M62-L64 HydrophobicContact CE-CD2 4.08Å; M62-L64 HydrophobicContact CE-CG 4Å; M62-L64 HydrophobicContact CG-CD2 4.24Å; M62-L64 HydrophobicContact CG-CG 4.37Å; M62-L64 HydrophobicContact SD-CD2 4.03Å; M62-L64 HydrophobicContact SD-CG 4.46Å; M62-Y75 HydrophobicContact CE-CD1 3.48Å; M62-Y75 VanDerWaalsContact CE-CD1 3.48Å; M62-Y75 HydrophobicContact CE-CE1 4.06Å; M62-Y75 HydrophobicContact CE-CG 4.12Å
63Q96.5Very high94.1Very high130 Ų13053.8 Ų53.861%0.60732%0.315SS*.EExtended strand (participates in β ladder)trans-89.7131.3169.2-175.3175.36.700108.6A49 T50A49-Q63 CarbonylContact C-O 3.48Å; A49-Q63 WeakPolarHBondContact CA-O 3.42Å; T50-Q63 PolarHBondContact N-O 2.87Å; T50-Q63 PolarHBondContact O-N 2.87Å
64L94.8Very high94Very high36 Ų3653.5 Ų53.519%0.18831%0.313CS..EExtended strand (participates in β ladder)trans-110.4135176.8-70.1172.9000109.2K48 A49 M62 L67 Y75K48-L64 CarbonylContact O-C 3.45Å; K48-L64 VanDerWaalsContact O-CA 3.28Å; K48-L64 WeakPolarHBondContact O-CA 3.28Å; A49-L64 HydrophobicContact CB-CD2 4.07Å; M62-L64 HydrophobicContact CE-CD1 3.93Å; M62-L64 HydrophobicContact CE-CD2 4.08Å; M62-L64 HydrophobicContact CE-CG 4Å; M62-L64 HydrophobicContact CG-CD2 4.24Å; M62-L64 HydrophobicContact CG-CG 4.37Å; M62-L64 HydrophobicContact SD-CD2 4.03Å; M62-L64 HydrophobicContact SD-CG 4.46Å; L64-L67 HydrophobicContact CB-CD1 3.84Å; L64-L67 HydrophobicContact CB-CD2 3.96Å; L64-L67 HydrophobicContact CB-CG 4.09Å; L64-L67 HydrophobicContact CD1-CD1 4.3Å; L64-L67 HydrophobicContact CD1-CD2 4.27Å; L64-L67 HydrophobicContact CD2-CD2 4.44Å; L64-L67 HydrophobicContact CG-CD2 4.45Å; L64-Y75 HydrophobicContact CD1-CD1 4.24Å; L64-Y75 HydrophobicContact CD1-CE1 3.7Å; L64-Y75 HydrophobicContact CD1-CE2 4.24Å; L64-Y75 HydrophobicContact CD2-CE1 4.37Å
65S93.7Very high94Very high47 Ų4751 Ų5133%0.32930%0.3SS..  trans-131.8158.317959.80000110.8K48 L67K48-S65 PolarHBondContact O-N 3.46Å; K48-S65 PolarHBondContact O-OG 3.28Å; S65-L67 PolarHBondContact O-N 2.74Å
66S90.8Very high94Very high102 Ų10249.6 Ų49.671%0.71329%0.286SS*.SBendtrans52.741.1176.4-54.90000113.6
67L90.9Very high93.9Very high51 Ų5145.4 Ų45.427%0.26726%0.256SS..  trans-73.6143.3-177.7-65.5172.4000111.7L64 S65 D71 V96 V98L64-L67 HydrophobicContact CB-CD1 3.84Å; L64-L67 HydrophobicContact CB-CD2 3.96Å; L64-L67 HydrophobicContact CB-CG 4.09Å; L64-L67 HydrophobicContact CD1-CD1 4.3Å; L64-L67 HydrophobicContact CD1-CD2 4.27Å; L64-L67 HydrophobicContact CD2-CD2 4.44Å; L64-L67 HydrophobicContact CG-CD2 4.45Å; S65-L67 PolarHBondContact O-N 2.74Å; L67-D71 WeakPolarHBondContact CA-OD2 3.22Å; L67-D71 HydrophobicContact CB-CB 4.22Å; L67-D71 HydrophobicContact CD2-CB 3.53Å; L67-D71 HydrophobicContact CG-CB 4.46Å; L67-V96 HydrophobicContact CD1-CG1 4.32Å; L67-V98 HydrophobicContact CB-CG1 4.42Å; L67-V98 HydrophobicContact CB-CG2 3.91Å; L67-V98 HydrophobicContact CD1-CG2 4.11Å
68T92.4Very high93.7Very high62 Ų6243.8 Ų43.838%0.3825%0.245SC..  trans-113.2173172.167.20000110.8E70 D71 V98T68-E70 PolarHBondContact O-N 2.9Å; T68-D71 PolarHBondContact N-OD2 2.96Å; T68-D71 WeakPolarHBondContact O-CA 3.26Å; T68-D71 WeakPolarHBondContact O-CB 3.33Å; T68-D71 PolarHBondContact O-N 2.86Å; T68-V98 WeakPolarHBondContact O-CB 3.35Å
69S91.6Very high93.5Very high71 Ų7144.5 Ų44.550%0.49724%0.242SC..G310 helixtrans-56.4-31.9176.354.50000113D71 S72 V98S69-D71 PolarHBondContact O-N 2.85Å; S69-S72 VanDerWaalsContact O-CB 3.31Å; S69-S72 WeakPolarHBondContact O-CB 3.5Å; S69-S72 PolarHBondContact O-N 2.85Å; S69-S72 VanDerWaalsContact O-N 3.12Å; S69-S72 PolarHBondContact O-OG 2.95Å; S69-V98 WeakPolarHBondContact CA-O 3.37Å
70E89Confident92.7Very high134 Ų13444.9 Ų44.963%0.62624%0.243SC*.G310 helixtrans-66.1-15.1173.8-59.5-177.6175.200113.6K19 R21 T68 S72K19-E70 PolarHBondContact NZ-O 3.01Å; R21-E70 VanDerWaalsContact CZ-O 3.25Å; R21-E70 PolarHBondContact NE-O 3.02Å; R21-E70 PolarHBondContact NH2-O 2.84Å; T68-E70 PolarHBondContact O-N 2.9Å; E70-S72 VanDerWaalsContact C-N 3.29Å
71D92.1Very high91.2Very high4 Ų445.8 Ų45.82%0.02125%0.252CS..G310 helixtrans-81.8-9.1175-63.9-49000113.5K19 K48 L67 T68 S69 A73 Y75K19-D71 VanDerWaalsContact CE-O 3.3Å; K19-D71 WeakPolarHBondContact CE-O 3.23Å; K19-D71 VanDerWaalsContact NZ-CA 3.34Å; K19-D71 IonicContact NZ-OD1 3.66Å; K19-D71 PolarHBondContact NZ-OD1 2.96Å; K48-D71 IonicContact NZ-OD1 2.64Å; K48-D71 PolarHBondContact NZ-OD1 3.43Å; K48-D71 IonicContact NZ-OD2 3.24Å; K48-D71 PolarHBondContact NZ-OD2 2.83Å; L67-D71 WeakPolarHBondContact CA-OD2 3.22Å; L67-D71 HydrophobicContact CB-CB 4.22Å; L67-D71 HydrophobicContact CD2-CB 3.53Å; L67-D71 HydrophobicContact CG-CB 4.46Å; T68-D71 PolarHBondContact N-OD2 2.96Å; T68-D71 WeakPolarHBondContact O-CA 3.26Å; T68-D71 WeakPolarHBondContact O-CB 3.33Å; T68-D71 PolarHBondContact O-N 2.86Å; S69-D71 PolarHBondContact O-N 2.85Å; D71-A73 PolarHBondContact O-N 2.86Å; D71-Y75 PolarHBondContact O-OH 2.84Å
72S94.5Very high89.2Confident34 Ų3448.9 Ų48.924%0.23828%0.275CS..  trans-60.3119.4175.7-57.50000111.8S69 E70 V96 V98S69-S72 VanDerWaalsContact O-CB 3.31Å; S69-S72 WeakPolarHBondContact O-CB 3.5Å; S69-S72 PolarHBondContact O-N 2.85Å; S69-S72 VanDerWaalsContact O-N 3.12Å; S69-S72 PolarHBondContact O-OG 2.95Å; E70-S72 VanDerWaalsContact C-N 3.29Å; S72-V96 VanDerWaalsContact CA-O 3.27Å; S72-V96 WeakPolarHBondContact CA-O 3.28Å; S72-V98 PolarHBondContact OG-N 2.61Å; S72-V98 PolarHBondContact OG-O 3.1Å
73A95.3Very high87.3Confident6 Ų652.6 Ų52.65%0.0530%0.301CS..EExtended strand (participates in β ladder)trans-170.9173-172.800000111.9K19 Q20 R21 D71 Y75 V96K19-A73 HydrophobicContact CD-CB 3.88Å; K19-A73 HydrophobicContact CG-CB 3.31Å; Q20-A73 VanDerWaalsContact O-CB 3.29Å; Q20-A73 WeakPolarHBondContact O-CB 3.44Å; R21-A73 HydrophobicContact CG-CB 4.17Å; D71-A73 PolarHBondContact O-N 2.86Å; A73-Y75 HydrophobicContact CB-CD2 4.39Å; A73-Y75 HydrophobicContact CB-CE2 3.93Å; A73-V96 PolarHBondContact N-O 3.06Å; A73-V96 PolarHBondContact O-N 3.18Å
74V95.4Very high85.3Confident34 Ų3455 Ų5521%0.20631%0.306CS..EExtended strand (participates in β ladder)trans-92.3129.7163.5-169.50000108.9K19 Q20 Y76K19-V74 CarbonylContact C-O 3.59Å; Q20-V74 PolarHBondContact N-O 2.95Å; Q20-V74 PolarHBondContact O-N 3.12Å; V74-Y76 HydrophobicContact CB-CE2 3.82Å; V74-Y76 HydrophobicContact CG1-CD2 4.31Å; V74-Y76 HydrophobicContact CG1-CE1 3.89Å; V74-Y76 HydrophobicContact CG1-CE2 3.62Å; V74-Y76 WeakPolarHBondContact CG1-OH 3.41Å
75Y95.3Very high83.4Confident3 Ų364.6 Ų64.61%0.01234%0.339CS..EExtended strand (participates in β ladder)trans-107.8130.6179.6-69.7-97.5000109.9V18 K19 I29 M62 L64 D71 A73 G93 T94 V96V18-Y75 WeakPolarHBondContact O-CA 3.31Å; K19-Y75 HydrophobicContact CB-CD1 4.12Å; K19-Y75 HydrophobicContact CB-CE1 4.02Å; K19-Y75 HydrophobicContact CD-CE1 4.02Å; K19-Y75 HydrophobicContact CG-CD1 4.27Å; K19-Y75 HydrophobicContact CG-CE1 3.9Å; K19-Y75 HydrophobicContact CG-CE2 4.39Å; I29-Y75 HydrophobicContact CD1-CD1 3.61Å; I29-Y75 HydrophobicContact CD1-CE1 3.68Å; M62-Y75 HydrophobicContact CE-CD1 3.48Å; M62-Y75 VanDerWaalsContact CE-CD1 3.48Å; M62-Y75 HydrophobicContact CE-CE1 4.06Å; M62-Y75 HydrophobicContact CE-CG 4.12Å; L64-Y75 HydrophobicContact CD1-CD1 4.24Å; L64-Y75 HydrophobicContact CD1-CE1 3.7Å; L64-Y75 HydrophobicContact CD1-CE2 4.24Å; L64-Y75 HydrophobicContact CD2-CE1 4.37Å; D71-Y75 PolarHBondContact O-OH 2.84Å; A73-Y75 HydrophobicContact CB-CD2 4.39Å; A73-Y75 HydrophobicContact CB-CE2 3.93Å; Y75-G93 CarbonylContact O-C 3.58Å; Y75-G93 WeakPolarHBondContact O-CA 3.47Å; Y75-T94 PolarHBondContact N-O 3.41Å; Y75-T94 PolarHBondContact O-N 3.47Å; Y75-V96 HydrophobicContact CD2-CB 3.9Å; Y75-V96 HydrophobicContact CD2-CG2 3.61Å; Y75-V96 HydrophobicContact CE2-CB 3.72Å; Y75-V96 HydrophobicContact CE2-CG2 3.87Å
76Y94Very high81.7Confident47 Ų4769.8 Ų69.818%0.18435%0.353CS..EExtended strand (participates in β ladder)trans-120.2152.6-179.4-54-94.2000110.5W17 V18 Q20 V74 V89 T92W17-Y76 WeakPolarHBondContact CA-O 3.46Å; V18-Y76 HydrophobicContact CG2-CD2 4.2Å; V18-Y76 HydrophobicContact CG2-CG 4.41Å; V18-Y76 PolarHBondContact N-O 3.01Å; V18-Y76 PolarHBondContact O-N 3.11Å; Q20-Y76 HydrophobicContact CB-CD2 4.42Å; Q20-Y76 HydrophobicContact CB-CE2 3.73Å; Q20-Y76 PolarHBondContact OE1-OH 3.23Å; V74-Y76 HydrophobicContact CB-CE2 3.82Å; V74-Y76 HydrophobicContact CG1-CD2 4.31Å; V74-Y76 HydrophobicContact CG1-CE1 3.89Å; V74-Y76 HydrophobicContact CG1-CE2 3.62Å; V74-Y76 WeakPolarHBondContact CG1-OH 3.41Å; Y76-V89 HydrophobicContact CD1-CG1 4.23Å; Y76-T92 WeakPolarHBondContact CE1-O 3.27Å
77C93.3Very high80.5Confident16 Ų1668.9 Ų68.911%0.10834%0.336CS..EExtended strand (participates in β ladder)trans-115.3148.1163.763.50000109.8C3 T16 W17 W90C3-C77 HydrophobicContact CB-CB 3.49Å; C3-C77 VanDerWaalsContact CB-CB 3.49Å; C3-C77 WeakPolarHBondContact CB-SG 3.31Å; C3-C77 WeakPolarHBondContact SG-CB 3.41Å; C3-C77 CovalentContact SG-SG 2.01Å; C3-C77 PolarHBondContact SG-SG 3.28Å; T16-C77 CarbonylContact O-C 3.55Å; T16-C77 VanDerWaalsContact O-CA 3.25Å; T16-C77 WeakPolarHBondContact O-CA 3.38Å; W17-C77 HydrophobicContact CD2-CB 4.19Å; W17-C77 HydrophobicContact CE3-CB 3.87Å; W17-C77 HydrophobicContact CH2-CB 4Å; W17-C77 HydrophobicContact CZ2-CB 4.28Å; W17-C77 HydrophobicContact CZ3-CB 3.76Å; C77-W90 PolarHBondContact O-N 3.04Å
78A90.5Very high79.5Confident3 Ų368.6 Ų68.63%0.02534%0.335CS..EExtended strand (participates in β ladder)trans-144.7155.517700000111.7T16 F87 D88 V89T16-A78 PolarHBondContact N-O 2.79Å; T16-A78 PolarHBondContact O-N 3.01Å; A78-F87 HydrophobicContact CB-CB 3.82Å; A78-F87 HydrophobicContact CB-CD1 4.17Å; A78-F87 HydrophobicContact CB-CG 4.33Å; A78-D88 CarbonylContact C-O 3.54Å; A78-D88 VanDerWaalsContact CA-O 3.23Å; A78-D88 WeakPolarHBondContact CA-O 3.48Å; A78-D88 WeakPolarHBondContact CB-O 3.34Å; A78-V89 HydrophobicContact CB-CG2 4.28Å
79R88.6Confident78.6Confident57 Ų5769.6 Ų69.622%0.21534%0.341CS..EExtended strand (participates in β ladder)trans-69.7137.7160.8-156.3163.856172.73.5109.3Y13 F87 D88 W90Y13-R79 HydrophobicContact CD1-CG 3.95Å; Y13-R79 HydrophobicContact CG-CG 3.92Å; R79-F87 WeakPolarHBondContact O-CA 3.39Å; R79-D88 HydrophobicContact CB-CB 3.92Å; R79-D88 IonicContact CZ-OD2 3.24Å; R79-D88 VanDerWaalsContact CZ-OD2 3.24Å; R79-D88 PolarHBondContact N-O 2.75Å; R79-D88 IonicContact NE-OD2 3.06Å; R79-D88 PolarHBondContact NE-OD2 3.38Å; R79-D88 IonicContact NH2-OD2 3.02Å; R79-D88 PolarHBondContact NH2-OD2 2.8Å; R79-D88 PolarHBondContact O-N 3.39Å; R79-D88 VanDerWaalsContact O-N 3.12Å; R79-W90 VanDerWaalsContact CA-CZ2 3.43Å; R79-W90 HydrophobicContact CB-CH2 4.18Å; R79-W90 HydrophobicContact CB-CZ2 3.2Å; R79-W90 HydrophobicContact CG-CH2 4.38Å; R79-W90 HydrophobicContact CG-CZ2 3.54Å
80N78.8Confident77.6Confident19 Ų1969.1 Ų69.110%0.10233%0.328CS..EExtended strand (participates in β ladder)trans-85.6120.1157.5-140.4-12.2000108.9W14W14-N80 HydrophobicContact CB-CB 3.83Å; W14-N80 PolarHBondContact O-N 3.29Å
81G64.8Low76.8Confident18 Ų1864.8 Ų64.819%0.18632%0.319CS..  trans-78.3175.9177.200000113.4S83 Y86G81-S83 CarbonylContact O-C 3.46Å; G81-S83 PolarHBondContact O-N 3.36Å; G81-Y86 PolarHBondContact N-O 3.26Å
82D54.5Low76.3Confident150 Ų15071.1 Ų71.180%0.80236%0.358SS*.SBendtrans-61.2-12.8179.9-67.5-42.1000114.2
83S57.5Low76Confident80 Ų8070.6 Ų70.656%0.55936%0.358SS*.SBendtrans-113.5119.9164.3-72.30000108.1G81 W85 Y86G81-S83 CarbonylContact O-C 3.46Å; G81-S83 PolarHBondContact O-N 3.36Å; S83-W85 PolarHBondContact O-N 3.18Å; S83-Y86 PolarHBondContact O-N 2.8Å; S83-Y86 VanDerWaalsContact O-N 3.11Å
84Y54Low75.9Confident182 Ų18273.5 Ų73.571%0.71438%0.376SS*.THydrogen-bonded Turntrans-51.54.3179.2-69-84.7000116.5
85W55.2Low75.9Confident236 Ų23676.8 Ų76.889%0.89440%0.396SS*.THydrogen-bonded Turntrans-113.9-3.9-175.2-56.3107.6000113.7S83S83-W85 PolarHBondContact O-N 3.18Å
86Y56.6Low75.8Confident157 Ų15778.2 Ų78.262%0.61641%0.405SS*.  trans-122.3120.4179.9-161.1-99.8000111.9G81 S83 D88G81-Y86 PolarHBondContact N-O 3.26Å; S83-Y86 PolarHBondContact O-N 2.8Å; S83-Y86 VanDerWaalsContact O-N 3.11Å; Y86-D88 VanDerWaalsContact CE1-OD1 3.27Å; Y86-D88 WeakPolarHBondContact CE1-OD1 3.37Å
87F66.3Low75.8Confident83 Ų8381.4 Ų81.436%0.36443%0.43SS..EExtended strand (participates in β ladder)trans-105.3121177.6-68.3-63.3000110.3T16 A78 R79 V89T16-F87 HydrophobicContact CG2-CD1 4.33Å; T16-F87 HydrophobicContact CG2-CE1 3.69Å; T16-F87 HydrophobicContact CG2-CZ 4.16Å; A78-F87 HydrophobicContact CB-CB 3.82Å; A78-F87 HydrophobicContact CB-CD1 4.17Å; A78-F87 HydrophobicContact CB-CG 4.33Å; R79-F87 WeakPolarHBondContact O-CA 3.39Å; F87-V89 PolarHBondContact O-N 3.16Å
88D70.1Confident75.7Confident45 Ų4582.2 Ų82.224%0.24143%0.434CS..EExtended strand (participates in β ladder)trans-88.1101.2167.6-65-61.7000108.9A78 R79 Y86 W90A78-D88 CarbonylContact C-O 3.54Å; A78-D88 VanDerWaalsContact CA-O 3.23Å; A78-D88 WeakPolarHBondContact CA-O 3.48Å; A78-D88 WeakPolarHBondContact CB-O 3.34Å; R79-D88 HydrophobicContact CB-CB 3.92Å; R79-D88 IonicContact CZ-OD2 3.24Å; R79-D88 VanDerWaalsContact CZ-OD2 3.24Å; R79-D88 PolarHBondContact N-O 2.75Å; R79-D88 IonicContact NE-OD2 3.06Å; R79-D88 PolarHBondContact NE-OD2 3.38Å; R79-D88 IonicContact NH2-OD2 3.02Å; R79-D88 PolarHBondContact NH2-OD2 2.8Å; R79-D88 PolarHBondContact O-N 3.39Å; R79-D88 VanDerWaalsContact O-N 3.12Å; Y86-D88 VanDerWaalsContact CE1-OD1 3.27Å; Y86-D88 WeakPolarHBondContact CE1-OD1 3.37Å; D88-W90 PolarHBondContact O-N 3.41Å; D88-W90 PolarHBondContact O-NE1 2.6Å
89V73.4Confident75.5Confident83 Ų8387.3 Ų87.350%0.50347%0.47SS..EExtended strand (participates in β ladder)trans-71.7126.3179.4-175.30000109.6Y76 A78 F87 G91Y76-V89 HydrophobicContact CD1-CG1 4.23Å; A78-V89 HydrophobicContact CB-CG2 4.28Å; F87-V89 PolarHBondContact O-N 3.16Å; V89-G91 VanDerWaalsContact CG1-O 3.23Å; V89-G91 WeakPolarHBondContact CG1-O 3.39Å
90W69.6Low74.8Confident60 Ų6093 Ų9323%0.22752%0.518CS..  trans-94.79.7-174.4-63.3-14.8000115.1A5 Y8 F10 I15 C77 R79 D88A5-W90 HydrophobicContact CB-CE3 4.34Å; A5-W90 HydrophobicContact CB-CZ3 4.11Å; Y8-W90 HydrophobicContact CE1-CD2 4.36Å; Y8-W90 AromaticContact CE1-CE2 3.63Å; Y8-W90 HydrophobicContact CE1-CH2 4.06Å; Y8-W90 AromaticContact CE1-CZ2 3.4Å; Y8-W90 HydrophobicContact CE1-CZ2 3.4Å; Y8-W90 VanDerWaalsContact CE1-CZ2 3.4Å; Y8-W90 HydrophobicContact CE2-CH2 4.16Å; Y8-W90 AromaticContact CE2-CZ2 3.97Å; Y8-W90 HydrophobicContact CE2-CZ2 3.97Å; Y8-W90 AromaticContact CZ-CE2 3.82Å; Y8-W90 AromaticContact CZ-CH2 3.37Å; Y8-W90 AromaticContact CZ-CZ2 3.11Å; Y8-W90 WeakPolarHBondContact OH-CH2 3.27Å; Y8-W90 WeakPolarHBondContact OH-CZ2 3.36Å; Y8-W90 WeakPolarHBondContact OH-CZ3 3.31Å; F10-W90 HydrophobicContact CE2-CZ3 4.44Å; I15-W90 HydrophobicContact CD1-CH2 3.3Å; I15-W90 HydrophobicContact CD1-CZ3 3.68Å; I15-W90 HydrophobicContact CG2-CH2 4.25Å; I15-W90 HydrophobicContact CG2-CZ3 3.94Å; C77-W90 PolarHBondContact O-N 3.04Å; R79-W90 VanDerWaalsContact CA-CZ2 3.43Å; R79-W90 HydrophobicContact CB-CH2 4.18Å; R79-W90 HydrophobicContact CB-CZ2 3.2Å; R79-W90 HydrophobicContact CG-CH2 4.38Å; R79-W90 HydrophobicContact CG-CZ2 3.54Å; D88-W90 PolarHBondContact O-N 3.41Å; D88-W90 PolarHBondContact O-NE1 2.6Å
91G73.1Confident74.6Confident43 Ų4396.7 Ų96.744%0.44354%0.539SS..SBendtrans-174.4178.4177.900000113.6V89 G93V89-G91 VanDerWaalsContact CG1-O 3.23Å; V89-G91 WeakPolarHBondContact CG1-O 3.39Å; G91-G93 PolarHBondContact O-N 2.98Å; G91-G93 VanDerWaalsContact O-N 3.16Å
92T82.7Confident75.1Confident137 Ų137100.8 Ų100.884%0.8456%0.557SS**SBendtrans-75.23.2-179.454.90000113.8Y76Y76-T92 WeakPolarHBondContact CE1-O 3.27Å
93G88.1Confident76.3Confident23 Ų2398.1 Ų98.124%0.23754%0.544CS..  trans76.9171.2-170.800000113.2Y75 G91Y75-G93 CarbonylContact O-C 3.58Å; Y75-G93 WeakPolarHBondContact O-CA 3.47Å; G91-G93 PolarHBondContact O-N 2.98Å; G91-G93 VanDerWaalsContact O-N 3.16Å
94T93.1Very high77.4Confident68 Ų6899.2 Ų99.242%0.41754%0.543SS..EExtended strand (participates in β ladder)trans-125.1119.2177.4-60.60000109.3V1 Y75 V96V1-T94 HydrophobicContact CG1-CG2 4.5Å; Y75-T94 PolarHBondContact N-O 3.41Å; Y75-T94 PolarHBondContact O-N 3.47Å; T94-V96 PolarHBondContact O-N 3.45Å
95T94.7Very high78.9Confident103 Ų10394 Ų9463%0.63253%0.532SS*.EExtended strand (participates in β ladder)trans-74124.4173.6-53.60000109.8
96V92.8Very high80.4Confident32 Ų3284.5 Ų84.519%0.19451%0.508CS..EExtended strand (participates in β ladder)trans-114.7123.8170.3-178.70000107.1L67 S72 A73 Y75 T94 V98L67-V96 HydrophobicContact CD1-CG1 4.32Å; S72-V96 VanDerWaalsContact CA-O 3.27Å; S72-V96 WeakPolarHBondContact CA-O 3.28Å; A73-V96 PolarHBondContact N-O 3.06Å; A73-V96 PolarHBondContact O-N 3.18Å; Y75-V96 HydrophobicContact CD2-CB 3.9Å; Y75-V96 HydrophobicContact CD2-CG2 3.61Å; Y75-V96 HydrophobicContact CE2-CB 3.72Å; Y75-V96 HydrophobicContact CE2-CG2 3.87Å; T94-V96 PolarHBondContact O-N 3.45Å; V96-V98 HydrophobicContact CG1-CG2 4.29Å
97T93.3Very high82.1Confident115 Ų11579.4 Ų79.471%0.70650%0.5SS*.  trans-116.7128.4176.7-530000108.7
98V91.1Very high83.4Confident33 Ų3379.1 Ų79.120%0.251%0.511CS..  trans-119114.9179.1-175.90000107.7L67 T68 S69 S72 V96L67-V98 HydrophobicContact CB-CG1 4.42Å; L67-V98 HydrophobicContact CB-CG2 3.91Å; L67-V98 HydrophobicContact CD1-CG2 4.11Å; T68-V98 WeakPolarHBondContact O-CB 3.35Å; S69-V98 WeakPolarHBondContact CA-O 3.37Å; S72-V98 PolarHBondContact OG-N 2.61Å; S72-V98 PolarHBondContact OG-O 3.1Å; V96-V98 HydrophobicContact CG1-CG2 4.29Å
99S87.2Confident84.5Confident110 Ų11081.9 Ų81.977%0.76953%0.533SS*.  trans-93.5145.7174.154.60000110.6
100S74.6Confident85.5Confident176 Ų17681.8 Ų81.8100%1.23154%0.536SS*.  trans-71.7017057.20000112.6

Retrieved 100 of 100 residues in 22.8 ms (Link to these results)

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