A0A087Y1Q1_POEFO Loading...

Prostaglandin E synthase 3

AlphaFold DB , UniProt , Accession A0A087Y1Q1, Species POEFO (Poecilia formosa, Amazon molly), Gene n/a, Length 157 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
1M81.9Confident96Very high153 Ų15350.3 Ų50.375%0.75425%0.249SC*.  0126.50-90176.3-16300108.7I47 E49M1-I47 CarbonylContact C-O 3.51Å; M1-I47 WeakPolarHBondContact CA-O 3.15Å; M1-I47 HydrophobicContact CE-CG2 3.82Å; M1-I47 HydrophobicContact CG-CB 4.02Å; M1-I47 HydrophobicContact CG-CG2 3.57Å; M1-I47 HydrophobicContact SD-CG2 4.44Å; M1-E49 HydrophobicContact CG-CB 4.33Å; M1-E49 HydrophobicContact SD-CB 3.94Å
2L93.5Very high95.9Very high99 Ų9952.7 Ų52.752%0.51825%0.253SS..BIsolated β-bridgetrans-121.3149.1177.4-64.7170.4000109.1I47 F48 E49L2-I47 PolarHBondContact N-O 3.48Å; L2-F48 HydrophobicContact CB-CD1 4.38Å; L2-F48 HydrophobicContact CB-CE1 4.39Å; L2-F48 CarbonylContact O-C 3.57Å; L2-F48 WeakPolarHBondContact O-CA 3.49Å; L2-E49 PolarHBondContact O-N 3.13Å
3P97.3Very high95.9Very high56 Ų5651.9 Ų51.936%0.36425%0.252SS..PPolyproline II helixtrans-72.6135.2170.830.1-32.3000110E49 W97P3-E49 WeakPolarHBondContact CA-O 3.25Å; P3-W97 HydrophobicContact CB-CB 4.11Å; P3-W97 VanDerWaalsContact CB-CD1 3.43Å; P3-W97 HydrophobicContact CB-CD2 3.87Å; P3-W97 HydrophobicContact CB-CG 3.55Å; P3-W97 HydrophobicContact CG-CB 4.18Å; P3-W97 HydrophobicContact CG-CG 3.83Å
4A98Very high96Very high1 Ų151.6 Ų51.61%0.00825%0.249CC..PPolyproline II helixtrans-69.4143.4168.900000110T6 F19 V21 F38 F48 N50A4-T6 PolarHBondContact O-N 3.37Å; A4-T6 PolarHBondContact O-OG1 3.46Å; A4-F19 HydrophobicContact CB-CB 4.45Å; A4-F19 HydrophobicContact CB-CD1 4.49Å; A4-V21 HydrophobicContact CB-CG2 3.44Å; A4-V21 VanDerWaalsContact CB-CG2 3.44Å; A4-F38 HydrophobicContact CB-CE1 4.27Å; A4-F48 HydrophobicContact CB-CB 4.31Å; A4-F48 HydrophobicContact CB-CD1 4.01Å; A4-F48 HydrophobicContact CB-CG 4.38Å; A4-N50 WeakPolarHBondContact CB-OD1 3.16Å; A4-N50 PolarHBondContact N-ND2 2.85Å; A4-N50 PolarHBondContact N-OD1 3.24Å; A4-N50 PolarHBondContact O-ND2 3.39Å
5L98.3Very high96.1Very high90 Ų9048.2 Ų48.247%0.47123%0.232SC..PPolyproline II helixtrans-57.9129.1165.7-17869.5000108C20L5-C20 HydrophobicContact CB-CB 4.37Å; L5-C20 WeakPolarHBondContact O-CB 3.39Å; L5-C20 PolarHBondContact O-N 3.37Å
6T98.7Very high96.3Very high0 Ų045.2 Ų45.20%022%0.218CC..EExtended strand (participates in β ladder)trans-127.3131.9-172.5-53.90000109.4A4 V17 E18 F19 N50 W97 L98 C99A4-T6 PolarHBondContact O-N 3.37Å; A4-T6 PolarHBondContact O-OG1 3.46Å; T6-V17 HydrophobicContact CG2-CG1 3.4Å; T6-E18 CarbonylContact C-O 3.54Å; T6-E18 VanDerWaalsContact CA-O 3.25Å; T6-E18 WeakPolarHBondContact CA-O 3.08Å; T6-F19 HydrophobicContact CG2-CD1 3.94Å; T6-F19 HydrophobicContact CG2-CE1 3.85Å; T6-F19 WeakPolarHBondContact OG1-CD1 3.39Å; T6-N50 PolarHBondContact OG1-ND2 3.16Å; T6-W97 PolarHBondContact N-O 3.39Å; T6-L98 HydrophobicContact CG2-CD1 3.7Å; T6-L98 WeakPolarHBondContact O-CA 3.37Å; T6-C99 PolarHBondContact O-N 3.46Å
7K98.7Very high96.4Very high72 Ų7242.5 Ų42.531%0.31321%0.205SC..EExtended strand (participates in β ladder)trans-113.5149.8172.5-62.9-178.8-175.7172.90110.1V17 E18 C99 D101K7-V17 CarbonylContact O-C 3.58Å; K7-V17 WeakPolarHBondContact O-CA 3.48Å; K7-E18 PolarHBondContact N-O 3.13Å; K7-E18 PolarHBondContact O-N 3.44Å; K7-C99 CarbonylContact C-O 3.59Å; K7-C99 VanDerWaalsContact CA-O 3.26Å; K7-C99 WeakPolarHBondContact CA-O 3.16Å; K7-D101 HydrophobicContact CB-CB 4.06Å
8W98.6Very high96.6Very high12 Ų1242.9 Ų42.95%0.04521%0.206CC..EExtended strand (participates in β ladder)trans-147.5155.3177.177.8-77.8000112.3D10 V15 C16 V17 W85 R87 L88 L98 C99 V100 D101 W105W8-D10 HydrophobicContact CZ3-CB 4.31Å; W8-V15 HydrophobicContact CE3-CG1 3.8Å; W8-V15 HydrophobicContact CZ3-CG1 4.32Å; W8-C16 CarbonylContact C-O 3.56Å; W8-C16 WeakPolarHBondContact CA-O 3.44Å; W8-C16 VanDerWaalsContact CB-O 3.25Å; W8-C16 WeakPolarHBondContact CB-O 3.3Å; W8-V17 HydrophobicContact CB-CG2 4.21Å; W8-W85 WeakPolarHBondContact CH2-O 3.39Å; W8-W85 HydrophobicContact CZ3-CB 4.28Å; W8-R87 VanDerWaalsContact CH2-C 3.46Å; W8-L88 HydrophobicContact CB-CD2 3.97Å; W8-L88 HydrophobicContact CD2-CB 3.67Å; W8-L88 HydrophobicContact CD2-CD1 4.39Å; W8-L88 HydrophobicContact CD2-CD2 4.43Å; W8-L88 HydrophobicContact CD2-CG 4.39Å; W8-L88 HydrophobicContact CE3-CB 4.02Å; W8-L88 HydrophobicContact CE3-CD1 4.17Å; W8-L88 HydrophobicContact CG-CB 3.98Å; W8-L88 HydrophobicContact CG-CD2 3.93Å; W8-L88 HydrophobicContact CG-CG 4.39Å; W8-L88 HydrophobicContact CZ2-CB 4.26Å; W8-L88 HydrophobicContact CZ3-CB 4.43Å; W8-L98 HydrophobicContact CG-CD1 4.42Å; W8-C99 PolarHBondContact N-O 3.02Å; W8-V100 HydrophobicContact CZ2-CG2 4.26Å; W8-V100 WeakPolarHBondContact O-CA 3.48Å; W8-D101 PolarHBondContact O-N 3.12Å; W8-W105 HydrophobicContact CH2-CH2 4.06Å; W8-W105 AromaticContact CH2-CZ3 3.89Å; W8-W105 HydrophobicContact CH2-CZ3 3.89Å; W8-W105 HydrophobicContact CZ2-CZ3 4.29Å; W8-W105 HydrophobicContact CZ3-CH2 4.48Å; W8-W105 HydrophobicContact CZ3-CZ3 4.09Å
9Y98.3Very high96.7Very high25 Ų2540.7 Ų40.710%0.09820%0.195CC..EExtended strand (participates in β ladder)trans-150.5160.1172.662.2-92.1000110.8R11 C16 D101 N104Y9-R11 HydrophobicContact CD2-CG 4.34Å; Y9-R11 VanDerWaalsContact CD2-NH1 3.27Å; Y9-R11 HydrophobicContact CE2-CG 4.15Å; Y9-C16 HydrophobicContact CD1-CB 3.77Å; Y9-C16 HydrophobicContact CD2-CB 4.01Å; Y9-C16 HydrophobicContact CE1-CB 3.34Å; Y9-C16 HydrophobicContact CE2-CB 3.59Å; Y9-C16 HydrophobicContact CG-CB 4.12Å; Y9-C16 PolarHBondContact N-O 3.05Å; Y9-C16 PolarHBondContact O-N 3.45Å; Y9-C16 PolarHBondContact OH-SG 3.46Å; Y9-D101 HydrophobicContact CD1-CB 3.87Å; Y9-N104 HydrophobicContact CD1-CB 3.42Å; Y9-N104 VanDerWaalsContact CD1-CB 3.42Å; Y9-N104 HydrophobicContact CD2-CB 4.05Å; Y9-N104 HydrophobicContact CE1-CB 3.43Å; Y9-N104 VanDerWaalsContact CE1-CB 3.43Å; Y9-N104 HydrophobicContact CE2-CB 4.07Å; Y9-N104 HydrophobicContact CG-CB 3.71Å
10D96.7Very high96.7Very high0 Ų040.8 Ų40.80%020%0.2CC..EExtended strand (participates in β ladder)trans-102.3151.2-176.8-162.230.4000113.2W8 V15 K78 W85 W105 W108W8-D10 HydrophobicContact CZ3-CB 4.31Å; D10-V15 WeakPolarHBondContact OD1-CG2 3.43Å; D10-K78 WeakPolarHBondContact OD1-CE 3.45Å; D10-K78 IonicContact OD1-NZ 3.83Å; D10-K78 PolarHBondContact OD1-NZ 2.87Å; D10-K78 IonicContact OD2-NZ 3.69Å; D10-K78 PolarHBondContact OD2-NZ 3.05Å; D10-W85 PolarHBondContact OD2-N 3.11Å; D10-W105 HydrophobicContact CB-CH2 4.26Å; D10-W105 HydrophobicContact CB-CZ3 4.3Å; D10-W108 WeakPolarHBondContact OD2-CZ2 3.41Å; D10-W108 PolarHBondContact OD2-NE1 3.42Å; D10-W108 VanDerWaalsContact OD2-NE1 3.13Å
11R95.8Very high96.8Very high45 Ų4539.2 Ų39.217%0.1719%0.193CC..  trans-140.6168.4169.4-69.5-65.1-173.6-88.6-2.2109.8Y9 D13 F14 K78 N104 W108Y9-R11 HydrophobicContact CD2-CG 4.34Å; Y9-R11 VanDerWaalsContact CD2-NH1 3.27Å; Y9-R11 HydrophobicContact CE2-CG 4.15Å; R11-D13 VanDerWaalsContact C-N 3.3Å; R11-D13 PolarHBondContact O-N 3.14Å; R11-F14 CarbonylContact C-O 3.58Å; R11-F14 WeakPolarHBondContact CA-O 3.21Å; R11-F14 HydrophobicContact CB-CD1 4.29Å; R11-F14 HydrophobicContact CB-CD2 4.04Å; R11-F14 HydrophobicContact CB-CE1 4.09Å; R11-F14 HydrophobicContact CB-CE2 3.82Å; R11-F14 HydrophobicContact CB-CG 4.27Å; R11-F14 HydrophobicContact CB-CZ 3.87Å; R11-F14 WeakPolarHBondContact CB-O 3.47Å; R11-F14 HydrophobicContact CG-CD2 4.19Å; R11-F14 HydrophobicContact CG-CE1 4.33Å; R11-F14 HydrophobicContact CG-CE2 3.53Å; R11-F14 HydrophobicContact CG-CZ 3.63Å; R11-F14 PolarHBondContact N-O 3.02Å; R11-K78 VanDerWaalsContact O-CE 3.31Å; R11-K78 WeakPolarHBondContact O-CE 3.46Å; R11-K78 PolarHBondContact O-NZ 2.8Å; R11-N104 PolarHBondContact NH1-O 2.96Å; R11-N104 PolarHBondContact NH2-O 2.83Å; R11-W108 VanDerWaalsContact C-NE1 3.33Å; R11-W108 VanDerWaalsContact CA-CD1 3.49Å
12R94.8Very high97.5Very high79 Ų7934 Ų3430%0.29817%0.174SC..SBendtrans-51.8-47.2-178.6-172.3178.1-84.9-164.4-4.2113V81 G82 W108R12-V81 HydrophobicContact CG-CG1 4.28Å; R12-G82 PolarHBondContact O-N 3.32Å; R12-W108 VanDerWaalsContact CA-CE3 3.47Å; R12-W108 HydrophobicContact CB-CD2 3.96Å; R12-W108 HydrophobicContact CB-CE3 3.53Å; R12-W108 HydrophobicContact CB-CH2 4.5Å; R12-W108 HydrophobicContact CB-CZ3 3.87Å; R12-W108 HydrophobicContact CG-CE3 3.82Å; R12-W108 HydrophobicContact CG-CH2 4.47Å; R12-W108 HydrophobicContact CG-CZ3 3.73Å
13D96.2Very high97.7Very high43 Ų4333.5 Ų33.523%0.2317%0.172CC..SBendtrans-106.4-20.2-170-58.2-8000113.7R11 K78 V81R11-D13 VanDerWaalsContact C-N 3.3Å; R11-D13 PolarHBondContact O-N 3.14Å; D13-K78 WeakPolarHBondContact O-CB 3.35Å; D13-K78 PolarHBondContact O-N 3.32Å; D13-V81 HydrophobicContact CB-CG1 4.47Å; D13-V81 WeakPolarHBondContact OD1-CG1 3.43Å
14F97Very high97.7Very high48 Ų4831 Ų3121%0.21116%0.156CC..EExtended strand (participates in β ladder)trans-143.7160.2-173.760.9-94.6000112.6R11 C16 F75 L76R11-F14 CarbonylContact C-O 3.58Å; R11-F14 WeakPolarHBondContact CA-O 3.21Å; R11-F14 HydrophobicContact CB-CD1 4.29Å; R11-F14 HydrophobicContact CB-CD2 4.04Å; R11-F14 HydrophobicContact CB-CE1 4.09Å; R11-F14 HydrophobicContact CB-CE2 3.82Å; R11-F14 HydrophobicContact CB-CG 4.27Å; R11-F14 HydrophobicContact CB-CZ 3.87Å; R11-F14 WeakPolarHBondContact CB-O 3.47Å; R11-F14 HydrophobicContact CG-CD2 4.19Å; R11-F14 HydrophobicContact CG-CE1 4.33Å; R11-F14 HydrophobicContact CG-CE2 3.53Å; R11-F14 HydrophobicContact CG-CZ 3.63Å; R11-F14 PolarHBondContact N-O 3.02Å; F14-C16 VanDerWaalsContact CD2-SG 3.56Å; F14-C16 WeakPolarHBondContact CE2-SG 3.35Å; F14-F75 HydrophobicContact CD2-CD1 4.11Å; F14-F75 HydrophobicContact CE2-CD1 4.13Å; F14-F75 HydrophobicContact CE2-CE1 4.43Å; F14-L76 CarbonylContact C-O 3.58Å; F14-L76 WeakPolarHBondContact CA-O 3.33Å; F14-L76 VanDerWaalsContact CB-O 3.3Å; F14-L76 WeakPolarHBondContact CB-O 2.97Å
15V98.2Very high97.6Very high0 Ų036.4 Ų36.40%018%0.179CC..EExtended strand (participates in β ladder)trans-112.8131.4169-176.80000108.1W8 D10 V17 L76 K78 W85 L88W8-V15 HydrophobicContact CE3-CG1 3.8Å; W8-V15 HydrophobicContact CZ3-CG1 4.32Å; D10-V15 WeakPolarHBondContact OD1-CG2 3.43Å; V15-V17 HydrophobicContact CG1-CG2 4.42Å; V15-L76 HydrophobicContact CB-CB 4.29Å; V15-L76 HydrophobicContact CB-CD1 4.48Å; V15-L76 PolarHBondContact N-O 2.59Å; V15-L76 WeakPolarHBondContact O-CB 3.39Å; V15-L76 PolarHBondContact O-N 3.14Å; V15-K78 HydrophobicContact CG2-CD 4.47Å; V15-K78 VanDerWaalsContact CG2-CE 3.49Å; V15-K78 HydrophobicContact CG2-CG 4.15Å; V15-W85 HydrophobicContact CG2-CD2 3.67Å; V15-W85 HydrophobicContact CG2-CE3 3.83Å; V15-W85 HydrophobicContact CG2-CG 4.07Å; V15-W85 HydrophobicContact CG2-CH2 4.38Å; V15-W85 HydrophobicContact CG2-CZ2 4.26Å; V15-W85 HydrophobicContact CG2-CZ3 4.19Å; V15-L88 HydrophobicContact CG1-CD1 3.67Å
16C98.6Very high97.6Very high0 Ų038 Ų380%019%0.188CC..EExtended strand (participates in β ladder)trans-96.2135.1174.7-78.60000110.7W8 Y9 F14 L73 C74 F75W8-C16 CarbonylContact C-O 3.56Å; W8-C16 WeakPolarHBondContact CA-O 3.44Å; W8-C16 VanDerWaalsContact CB-O 3.25Å; W8-C16 WeakPolarHBondContact CB-O 3.3Å; Y9-C16 HydrophobicContact CD1-CB 3.77Å; Y9-C16 HydrophobicContact CD2-CB 4.01Å; Y9-C16 HydrophobicContact CE1-CB 3.34Å; Y9-C16 HydrophobicContact CE2-CB 3.59Å; Y9-C16 HydrophobicContact CG-CB 4.12Å; Y9-C16 PolarHBondContact N-O 3.05Å; Y9-C16 PolarHBondContact O-N 3.45Å; Y9-C16 PolarHBondContact OH-SG 3.46Å; F14-C16 VanDerWaalsContact CD2-SG 3.56Å; F14-C16 WeakPolarHBondContact CE2-SG 3.35Å; C16-L73 HydrophobicContact CB-CD1 4.38Å; C16-C74 CarbonylContact C-O 3.51Å; C16-C74 WeakPolarHBondContact CA-O 3.31Å; C16-F75 WeakPolarHBondContact SG-CD1 3.18Å; C16-F75 WeakPolarHBondContact SG-CE1 3.45Å
17V98.8Very high97.6Very high0 Ų039.6 Ų39.60%020%0.198CC..EExtended strand (participates in β ladder)trans-131.3118.8175.1-1750000108.9T6 K7 W8 V15 F19 L36 I52 C74 L76 L88T6-V17 HydrophobicContact CG2-CG1 3.4Å; K7-V17 CarbonylContact O-C 3.58Å; K7-V17 WeakPolarHBondContact O-CA 3.48Å; W8-V17 HydrophobicContact CB-CG2 4.21Å; V15-V17 HydrophobicContact CG1-CG2 4.42Å; V17-F19 HydrophobicContact CG1-CE1 4.38Å; V17-F19 HydrophobicContact CG1-CE2 4.16Å; V17-F19 HydrophobicContact CG1-CZ 3.94Å; V17-L36 HydrophobicContact CB-CD2 4.01Å; V17-L36 HydrophobicContact CG1-CD2 3.96Å; V17-L36 HydrophobicContact CG2-CD2 4.07Å; V17-I52 HydrophobicContact CG1-CD1 4.41Å; V17-C74 HydrophobicContact CB-CB 4.36Å; V17-C74 PolarHBondContact N-O 2.89Å; V17-C74 WeakPolarHBondContact O-CB 3.25Å; V17-C74 PolarHBondContact O-N 2.77Å; V17-L76 HydrophobicContact CG2-CD1 3.89Å; V17-L76 HydrophobicContact CG2-CG 4.36Å; V17-L88 HydrophobicContact CG1-CD2 4.34Å; V17-L88 HydrophobicContact CG2-CD1 3.81Å; V17-L88 HydrophobicContact CG2-CD2 3.85Å
18E98.8Very high97.6Very high49 Ų4943 Ų4323%0.22921%0.212CC..EExtended strand (participates in β ladder)trans-108.2121.3179.3-176-176.4-150.700110.2T6 K7 S71 V72 L73T6-E18 CarbonylContact C-O 3.54Å; T6-E18 VanDerWaalsContact CA-O 3.25Å; T6-E18 WeakPolarHBondContact CA-O 3.08Å; K7-E18 PolarHBondContact N-O 3.13Å; K7-E18 PolarHBondContact O-N 3.44Å; E18-S71 WeakPolarHBondContact OE1-CB 3.26Å; E18-S71 PolarHBondContact OE1-OG 2.98Å; E18-V72 WeakPolarHBondContact CA-O 3.47Å; E18-L73 HydrophobicContact CB-CD1 4Å
19F98.6Very high97.6Very high1 Ų143.8 Ų43.80%0.00422%0.218CC..EExtended strand (participates in β ladder)trans-91.3111169.1-58.8-77.7000109.2A4 T6 V17 V21 L36 F38 N50 I52 S71 V72A4-F19 HydrophobicContact CB-CB 4.45Å; A4-F19 HydrophobicContact CB-CD1 4.49Å; T6-F19 HydrophobicContact CG2-CD1 3.94Å; T6-F19 HydrophobicContact CG2-CE1 3.85Å; T6-F19 WeakPolarHBondContact OG1-CD1 3.39Å; V17-F19 HydrophobicContact CG1-CE1 4.38Å; V17-F19 HydrophobicContact CG1-CE2 4.16Å; V17-F19 HydrophobicContact CG1-CZ 3.94Å; F19-V21 VanDerWaalsContact C-N 3.28Å; F19-V21 PolarHBondContact O-N 3.03Å; F19-L36 HydrophobicContact CE2-CD2 4.13Å; F19-L36 HydrophobicContact CZ-CD2 3.85Å; F19-L36 HydrophobicContact CZ-CG 4.29Å; F19-F38 HydrophobicContact CB-CD1 4.03Å; F19-F38 HydrophobicContact CB-CD2 4.4Å; F19-F38 HydrophobicContact CB-CE1 3.67Å; F19-F38 HydrophobicContact CB-CE2 4.09Å; F19-F38 HydrophobicContact CB-CG 4.37Å; F19-F38 HydrophobicContact CB-CZ 3.7Å; F19-F38 HydrophobicContact CD1-CB 4.13Å; F19-F38 AromaticContact CD1-CD1 3.58Å; F19-F38 HydrophobicContact CD1-CD1 3.58Å; F19-F38 HydrophobicContact CD1-CE1 4.08Å; F19-F38 AromaticContact CD1-CG 3.83Å; F19-F38 HydrophobicContact CD1-CG 3.83Å; F19-F38 HydrophobicContact CD2-CB 3.98Å; F19-F38 HydrophobicContact CD2-CD1 4.02Å; F19-F38 AromaticContact CD2-CD2 3.48Å; F19-F38 HydrophobicContact CD2-CD2 3.48Å; F19-F38 VanDerWaalsContact CD2-CD2 3.48Å; F19-F38 HydrophobicContact CD2-CE1 4.39Å; F19-F38 AromaticContact CD2-CE2 3.91Å; F19-F38 HydrophobicContact CD2-CE2 3.91Å; F19-F38 AromaticContact CD2-CG 3.55Å; F19-F38 HydrophobicContact CD2-CG 3.55Å; F19-F38 HydrophobicContact CD2-CZ 4.33Å; F19-F38 HydrophobicContact CE1-CB 3.72Å; F19-F38 HydrophobicContact CE1-CD1 4.02Å; F19-F38 AromaticContact CE1-CG 3.95Å; F19-F38 HydrophobicContact CE1-CG 3.95Å; F19-F38 HydrophobicContact CE2-CB 3.53Å; F19-F38 HydrophobicContact CE2-CD1 4.41Å; F19-F38 AromaticContact CE2-CD2 3.82Å; F19-F38 HydrophobicContact CE2-CD2 3.82Å; F19-F38 AromaticContact CE2-CG 3.67Å; F19-F38 HydrophobicContact CE2-CG 3.67Å; F19-F38 HydrophobicContact CG-CB 4.26Å; F19-F38 AromaticContact CG-CD1 3.59Å; F19-F38 HydrophobicContact CG-CD1 3.59Å; F19-F38 AromaticContact CG-CD2 3.88Å; F19-F38 HydrophobicContact CG-CD2 3.88Å; F19-F38 AromaticContact CG-CE1 3.79Å; F19-F38 HydrophobicContact CG-CE1 3.79Å; F19-F38 HydrophobicContact CG-CE2 4.08Å; F19-F38 AromaticContact CG-CG 3.63Å; F19-F38 HydrophobicContact CG-CG 3.63Å; F19-F38 HydrophobicContact CG-CZ 4.03Å; F19-F38 HydrophobicContact CZ-CB 3.39Å; F19-F38 HydrophobicContact CZ-CD1 4.41Å; F19-F38 HydrophobicContact CZ-CD2 4.48Å; F19-F38 AromaticContact CZ-CG 3.88Å; F19-F38 HydrophobicContact CZ-CG 3.88Å; F19-N50 HydrophobicContact CD1-CB 4.25Å; F19-N50 HydrophobicContact CE1-CB 3.65Å; F19-I52 HydrophobicContact CE1-CD1 4.48Å; F19-I52 HydrophobicContact CZ-CD1 4.47Å; F19-S71 WeakPolarHBondContact O-CA 3.4Å; F19-S71 VanDerWaalsContact O-CB 3.31Å; F19-S71 WeakPolarHBondContact O-CB 3.44Å; F19-V72 HydrophobicContact CB-CB 4.47Å; F19-V72 PolarHBondContact N-O 2.9Å; F19-V72 PolarHBondContact O-N 2.87Å
20C98.1Very high97.6Very high43 Ų4347.5 Ų47.529%0.29124%0.24SC..  trans-82.767.6-172.7-54.70000111.7L5L5-C20 HydrophobicContact CB-CB 4.37Å; L5-C20 WeakPolarHBondContact O-CB 3.39Å; L5-C20 PolarHBondContact O-N 3.37Å
21V97.9Very high97.7Very high7 Ų748.9 Ų48.94%0.04225%0.246CC..  trans-120.6120.9171.9-170.50000107.9A4 F19 T24 F48 R70 S71A4-V21 HydrophobicContact CB-CG2 3.44Å; A4-V21 VanDerWaalsContact CB-CG2 3.44Å; F19-V21 VanDerWaalsContact C-N 3.28Å; F19-V21 PolarHBondContact O-N 3.03Å; V21-T24 HydrophobicContact CB-CG2 3.48Å; V21-T24 VanDerWaalsContact CB-CG2 3.48Å; V21-T24 HydrophobicContact CG1-CG2 3.47Å; V21-T24 VanDerWaalsContact CG1-CG2 3.47Å; V21-T24 VanDerWaalsContact O-CG2 3.28Å; V21-T24 WeakPolarHBondContact O-CG2 3.46Å; V21-F48 HydrophobicContact CG1-CD2 3.94Å; V21-F48 HydrophobicContact CG1-CE2 3.89Å; V21-F48 HydrophobicContact CG2-CD1 4.31Å; V21-F48 HydrophobicContact CG2-CD2 4.17Å; V21-F48 HydrophobicContact CG2-CE2 4.49Å; V21-F48 HydrophobicContact CG2-CG 4.07Å; V21-R70 CarbonylContact C-O 3.59Å; V21-R70 CarbonylContact O-C 3.56Å; V21-S71 WeakPolarHBondContact O-CA 3.45Å
22A97.4Very high97.8Very high43 Ų4349.5 Ų49.536%0.35525%0.253SS..SBendtrans-78.1157.5175.800000111.1T24 P43 D69A22-T24 PolarHBondContact O-N 3.4Å; A22-P43 WeakPolarHBondContact O-CD 3.31Å; A22-D69 CarbonylContact C-O 3.56Å; A22-D69 VanDerWaalsContact CA-O 3.25Å; A22-D69 WeakPolarHBondContact CA-O 3.48Å; A22-D69 WeakPolarHBondContact CB-O 3.43Å
23D96.6Very high98Very high89 Ų8950.9 Ų50.948%0.47626%0.261SS..SBendtrans49.137.5171.3-60-44.4000114.5P43 D69D23-P43 HydrophobicContact CB-CB 4.29Å; D23-D69 PolarHBondContact N-O 2.78Å
24T97.1Very high98.1Very high5 Ų551.7 Ų51.73%0.03127%0.267CS..  trans-65.6139.2-174.349.10000113.4V21 A22 V27 C40 V41 R67 V72V21-T24 HydrophobicContact CB-CG2 3.48Å; V21-T24 VanDerWaalsContact CB-CG2 3.48Å; V21-T24 HydrophobicContact CG1-CG2 3.47Å; V21-T24 VanDerWaalsContact CG1-CG2 3.47Å; V21-T24 VanDerWaalsContact O-CG2 3.28Å; V21-T24 WeakPolarHBondContact O-CG2 3.46Å; A22-T24 PolarHBondContact O-N 3.4Å; T24-V27 WeakPolarHBondContact OG1-CG2 3.41Å; T24-C40 HydrophobicContact CG2-CB 4.24Å; T24-V41 WeakPolarHBondContact CA-O 2.92Å; T24-R67 PolarHBondContact O-NH1 2.75Å; T24-R67 WeakPolarHBondContact OG1-CD 3.27Å; T24-R67 WeakPolarHBondContact OG1-CG 3.2Å; T24-R67 PolarHBondContact OG1-NH1 3.22Å; T24-V72 HydrophobicContact CG2-CG2 4.31Å
25K97.3Very high98.1Very high114 Ų11454 Ų5450%0.49628%0.278SS..EExtended strand (participates in β ladder)trans-116.9162170-59.7171.6-169160.40110V27 V41K25-V27 PolarHBondContact O-N 3.3Å; K25-V27 VanDerWaalsContact O-N 3.09Å; K25-V41 HydrophobicContact CB-CB 4.36Å; K25-V41 PolarHBondContact N-O 3.06Å; K25-V41 PolarHBondContact O-N 3.04Å
26D97.5Very high98.1Very high123 Ų12354.1 Ų54.166%0.65828%0.278SS*.EExtended strand (participates in β ladder)trans48.440176.7-61.9-26.2000114.3K28 V41D26-K28 PolarHBondContact O-N 3.1Å; D26-V41 HydrophobicContact CB-CG2 4.33Å
27V98.4Very high98.1Very high34 Ų3455 Ų5521%0.20629%0.287CS..EExtended strand (participates in β ladder)trans-62.9125179.9176.60000109.7T24 K25 V29 F38 C40 R67 V72T24-V27 WeakPolarHBondContact OG1-CG2 3.41Å; K25-V27 PolarHBondContact O-N 3.3Å; K25-V27 VanDerWaalsContact O-N 3.09Å; V27-V29 HydrophobicContact CG1-CG2 4.06Å; V27-F38 HydrophobicContact CG1-CE2 4.13Å; V27-C40 HydrophobicContact CG2-CB 4.03Å; V27-R67 HydrophobicContact CG2-CG 4.15Å; V27-V72 HydrophobicContact CG1-CG1 4.05Å; V27-V72 HydrophobicContact CG1-CG2 4.16Å; V27-V72 HydrophobicContact CG2-CG2 4.06Å
28K98.4Very high98.1Very high143 Ų14355.2 Ų55.262%0.62229%0.288SS*.EExtended strand (participates in β ladder)trans-127.8123.4172.6-62173.7-174.8173.60108.6D26 F38 S39D26-K28 PolarHBondContact O-N 3.1Å; K28-F38 WeakPolarHBondContact O-CA 3.46Å; K28-S39 PolarHBondContact N-O 2.98Å; K28-S39 PolarHBondContact O-N 3.25Å
29V98.6Very high98.1Very high28 Ų2854.4 Ų54.417%0.1729%0.288CS..EExtended strand (participates in β ladder)trans-120.2128.8173.9-170.60000107.7V27 F31 L36 G37 F38 H65 V72V27-V29 HydrophobicContact CG1-CG2 4.06Å; V29-F31 HydrophobicContact CB-CZ 4.47Å; V29-F31 HydrophobicContact CG1-CD1 4.31Å; V29-F31 HydrophobicContact CG1-CE1 3.66Å; V29-F31 HydrophobicContact CG1-CE2 4.04Å; V29-F31 HydrophobicContact CG1-CZ 3.51Å; V29-L36 HydrophobicContact CG1-CD1 3.82Å; V29-G37 WeakPolarHBondContact CA-O 3.49Å; V29-F38 HydrophobicContact CG2-CD2 4.12Å; V29-H65 HydrophobicContact CB-CB 4.45Å; V29-H65 HydrophobicContact CG1-CB 4.48Å; V29-H65 HydrophobicContact CG2-CB 3.99Å; V29-V72 HydrophobicContact CG2-CG1 4.39Å
30N98.5Very high98.1Very high103 Ų10354.5 Ų54.555%0.55129%0.288SS*.EExtended strand (participates in β ladder)trans-118.2116.7174.8-174.376.7000109.3G37N30-G37 PolarHBondContact N-O 2.85Å; N30-G37 PolarHBondContact O-N 3.02Å
31F98.6Very high98.1Very high29 Ų2953.7 Ų53.713%0.12728%0.282CS..EExtended strand (participates in β ladder)trans-91.6126.7169.8-55.3-64.2000108.4V29 L36 I58 E60 S63 K64 H65 C74 L76V29-F31 HydrophobicContact CB-CZ 4.47Å; V29-F31 HydrophobicContact CG1-CD1 4.31Å; V29-F31 HydrophobicContact CG1-CE1 3.66Å; V29-F31 HydrophobicContact CG1-CE2 4.04Å; V29-F31 HydrophobicContact CG1-CZ 3.51Å; F31-L36 HydrophobicContact CD1-CD1 3.61Å; F31-L36 HydrophobicContact CE1-CD1 3.55Å; F31-I58 HydrophobicContact CB-CD1 4.31Å; F31-I58 HydrophobicContact CD1-CD1 4.36Å; F31-E60 HydrophobicContact CB-CB 4.38Å; F31-S63 WeakPolarHBondContact CE2-O 3.4Å; F31-K64 WeakPolarHBondContact CZ-O 3.37Å; F31-H65 HydrophobicContact CZ-CB 4.23Å; F31-C74 HydrophobicContact CE1-CB 4.24Å; F31-C74 HydrophobicContact CZ-CB 4.44Å; F31-L76 HydrophobicContact CD1-CD2 3.63Å; F31-L76 HydrophobicContact CE1-CD2 3.39Å
32D98.3Very high98.1Very high59 Ų5953.3 Ų53.332%0.31628%0.28SS..EExtended strand (participates in β ladder)trans-127.2148.1169.8177.9-23.3000105.9T34 K35 I58 E60D32-T34 PolarHBondContact O-N 3.37Å; D32-T34 PolarHBondContact OD1-N 3.13Å; D32-K35 HydrophobicContact CB-CB 4.11Å; D32-K35 PolarHBondContact N-O 3.47Å; D32-K35 PolarHBondContact O-N 3.23Å; D32-I58 WeakPolarHBondContact O-CG1 3.28Å; D32-E60 VanDerWaalsContact C-CG 3.48Å
33K98.3Very high98Very high108 Ų10854.5 Ų54.547%0.4728%0.284SS..THydrogen-bonded Turntrans-41.3-37.3179.2-175.1170.3-175.8171.20113.3N57 I58 E60K33-N57 VanDerWaalsContact CE-ND2 3.35Å; K33-N57 WeakPolarHBondContact CE-ND2 3.5Å; K33-N57 HydrophobicContact CG-CB 3.93Å; K33-N57 CarbonylContact O-C 3.49Å; K33-N57 WeakPolarHBondContact O-CA 3.46Å; K33-I58 PolarHBondContact O-N 3.18Å; K33-E60 WeakPolarHBondContact CA-OE1 3.46Å; K33-E60 VanDerWaalsContact CB-OE1 3.29Å; K33-E60 WeakPolarHBondContact CB-OE1 3.3Å; K33-E60 PolarHBondContact N-OE1 3.02Å
34T98.2Very high97.9Very high59 Ų5956.5 Ų56.536%0.36230%0.295SS..THydrogen-bonded Turntrans-116.5-0.5-177.758.10000114.5D32 L54 N57D32-T34 PolarHBondContact O-N 3.37Å; D32-T34 PolarHBondContact OD1-N 3.13Å; T34-L54 PolarHBondContact O-N 3.19Å; T34-N57 VanDerWaalsContact CG2-OD1 3.3Å; T34-N57 WeakPolarHBondContact CG2-OD1 3.17Å
35K98.4Very high97.8Very high98 Ų9861.8 Ų61.843%0.42632%0.323SS..EExtended strand (participates in β ladder)trans-143.5146.6-171-52.1-173.7-177-169.20113.1D32 I52 D53D32-K35 HydrophobicContact CB-CB 4.11Å; D32-K35 PolarHBondContact N-O 3.47Å; D32-K35 PolarHBondContact O-N 3.23Å; K35-I52 CarbonylContact C-O 3.59Å; K35-I52 VanDerWaalsContact CA-O 3.26Å; K35-I52 WeakPolarHBondContact CA-O 3.45Å; K35-D53 WeakPolarHBondContact CD-OD1 3.44Å; K35-D53 WeakPolarHBondContact CE-OD1 3.18Å; K35-D53 WeakPolarHBondContact CG-OD1 3.35Å; K35-D53 IonicContact NZ-OD1 3.59Å
36L98.7Very high97.7Very high2 Ų260 Ų601%0.0132%0.319CS..EExtended strand (participates in β ladder)trans-115.2122.1166.6176.963.2000109.2V17 F19 V29 F31 I52 L54 L76V17-L36 HydrophobicContact CB-CD2 4.01Å; V17-L36 HydrophobicContact CG1-CD2 3.96Å; V17-L36 HydrophobicContact CG2-CD2 4.07Å; F19-L36 HydrophobicContact CE2-CD2 4.13Å; F19-L36 HydrophobicContact CZ-CD2 3.85Å; F19-L36 HydrophobicContact CZ-CG 4.29Å; V29-L36 HydrophobicContact CG1-CD1 3.82Å; F31-L36 HydrophobicContact CD1-CD1 3.61Å; F31-L36 HydrophobicContact CE1-CD1 3.55Å; L36-I52 HydrophobicContact CB-CB 4.37Å; L36-I52 HydrophobicContact CD2-CD1 4.35Å; L36-I52 PolarHBondContact N-O 2.94Å; L36-I52 PolarHBondContact O-N 2.95Å; L36-L54 HydrophobicContact CB-CD2 4.25Å; L36-L76 HydrophobicContact CD1-CD2 4.09Å; L36-L76 HydrophobicContact CD2-CD1 4.2Å; L36-L76 HydrophobicContact CD2-CD2 4.15Å
37G98.6Very high97.7Very high19 Ų1958.2 Ų58.220%0.19631%0.308CS..EExtended strand (participates in β ladder)trans-109.6135.3171.500000111V29 N30V29-G37 WeakPolarHBondContact CA-O 3.49Å; N30-G37 PolarHBondContact N-O 2.85Å; N30-G37 PolarHBondContact O-N 3.02Å
38F98.7Very high97.7Very high4 Ų458.2 Ų58.22%0.01831%0.306CS..EExtended strand (participates in β ladder)trans-134.6136.9175.1171.5-100.4000110.2A4 F19 V27 K28 V29 C40 E49 N50 V72A4-F38 HydrophobicContact CB-CE1 4.27Å; F19-F38 HydrophobicContact CB-CD1 4.03Å; F19-F38 HydrophobicContact CB-CD2 4.4Å; F19-F38 HydrophobicContact CB-CE1 3.67Å; F19-F38 HydrophobicContact CB-CE2 4.09Å; F19-F38 HydrophobicContact CB-CG 4.37Å; F19-F38 HydrophobicContact CB-CZ 3.7Å; F19-F38 HydrophobicContact CD1-CB 4.13Å; F19-F38 AromaticContact CD1-CD1 3.58Å; F19-F38 HydrophobicContact CD1-CD1 3.58Å; F19-F38 HydrophobicContact CD1-CE1 4.08Å; F19-F38 AromaticContact CD1-CG 3.83Å; F19-F38 HydrophobicContact CD1-CG 3.83Å; F19-F38 HydrophobicContact CD2-CB 3.98Å; F19-F38 HydrophobicContact CD2-CD1 4.02Å; F19-F38 AromaticContact CD2-CD2 3.48Å; F19-F38 HydrophobicContact CD2-CD2 3.48Å; F19-F38 VanDerWaalsContact CD2-CD2 3.48Å; F19-F38 HydrophobicContact CD2-CE1 4.39Å; F19-F38 AromaticContact CD2-CE2 3.91Å; F19-F38 HydrophobicContact CD2-CE2 3.91Å; F19-F38 AromaticContact CD2-CG 3.55Å; F19-F38 HydrophobicContact CD2-CG 3.55Å; F19-F38 HydrophobicContact CD2-CZ 4.33Å; F19-F38 HydrophobicContact CE1-CB 3.72Å; F19-F38 HydrophobicContact CE1-CD1 4.02Å; F19-F38 AromaticContact CE1-CG 3.95Å; F19-F38 HydrophobicContact CE1-CG 3.95Å; F19-F38 HydrophobicContact CE2-CB 3.53Å; F19-F38 HydrophobicContact CE2-CD1 4.41Å; F19-F38 AromaticContact CE2-CD2 3.82Å; F19-F38 HydrophobicContact CE2-CD2 3.82Å; F19-F38 AromaticContact CE2-CG 3.67Å; F19-F38 HydrophobicContact CE2-CG 3.67Å; F19-F38 HydrophobicContact CG-CB 4.26Å; F19-F38 AromaticContact CG-CD1 3.59Å; F19-F38 HydrophobicContact CG-CD1 3.59Å; F19-F38 AromaticContact CG-CD2 3.88Å; F19-F38 HydrophobicContact CG-CD2 3.88Å; F19-F38 AromaticContact CG-CE1 3.79Å; F19-F38 HydrophobicContact CG-CE1 3.79Å; F19-F38 HydrophobicContact CG-CE2 4.08Å; F19-F38 AromaticContact CG-CG 3.63Å; F19-F38 HydrophobicContact CG-CG 3.63Å; F19-F38 HydrophobicContact CG-CZ 4.03Å; F19-F38 HydrophobicContact CZ-CB 3.39Å; F19-F38 HydrophobicContact CZ-CD1 4.41Å; F19-F38 HydrophobicContact CZ-CD2 4.48Å; F19-F38 AromaticContact CZ-CG 3.88Å; F19-F38 HydrophobicContact CZ-CG 3.88Å; V27-F38 HydrophobicContact CG1-CE2 4.13Å; K28-F38 WeakPolarHBondContact O-CA 3.46Å; V29-F38 HydrophobicContact CG2-CD2 4.12Å; F38-C40 HydrophobicContact CE1-CB 4.39Å; F38-C40 HydrophobicContact CE2-CB 4.42Å; F38-C40 HydrophobicContact CZ-CB 3.86Å; F38-C40 WeakPolarHBondContact CZ-SG 3.13Å; F38-E49 CarbonylContact O-C 3.58Å; F38-E49 VanDerWaalsContact O-CA 3.32Å; F38-E49 WeakPolarHBondContact O-CA 3.39Å; F38-N50 HydrophobicContact CB-CB 4.39Å; F38-N50 PolarHBondContact N-O 2.91Å; F38-N50 PolarHBondContact O-N 3.46Å; F38-V72 HydrophobicContact CE2-CB 3.83Å; F38-V72 HydrophobicContact CE2-CG1 4.02Å; F38-V72 HydrophobicContact CE2-CG2 3.85Å; F38-V72 HydrophobicContact CZ-CB 4.34Å; F38-V72 HydrophobicContact CZ-CG2 4.12Å
39S98.4Very high97.7Very high31 Ų3154.8 Ų54.822%0.21729%0.292CS..EExtended strand (participates in β ladder)trans-146.7146.5166.566.60000111.3K28 F48K28-S39 PolarHBondContact N-O 2.98Å; K28-S39 PolarHBondContact O-N 3.25Å; S39-F48 WeakPolarHBondContact CA-O 3.2Å; S39-F48 WeakPolarHBondContact CB-O 3.15Å
40C98.3Very high97.7Very high3 Ų353.5 Ų53.52%0.0228%0.284CS..EExtended strand (participates in β ladder)trans-157175.3173.667.70000111.2T24 V27 F38 F48T24-C40 HydrophobicContact CG2-CB 4.24Å; V27-C40 HydrophobicContact CG2-CB 4.03Å; F38-C40 HydrophobicContact CE1-CB 4.39Å; F38-C40 HydrophobicContact CE2-CB 4.42Å; F38-C40 HydrophobicContact CZ-CB 3.86Å; F38-C40 WeakPolarHBondContact CZ-SG 3.13Å; C40-F48 PolarHBondContact N-O 2.71Å; C40-F48 VanDerWaalsContact N-O 3.11Å; C40-F48 PolarHBondContact O-N 2.73Å
41V98.3Very high97.7Very high26 Ų2655 Ų5516%0.15829%0.286CS..EExtended strand (participates in β ladder)trans-109.5128.8167.6-177.50000108.5T24 K25 D26 D45 D46T24-V41 WeakPolarHBondContact CA-O 2.92Å; K25-V41 HydrophobicContact CB-CB 4.36Å; K25-V41 PolarHBondContact N-O 3.06Å; K25-V41 PolarHBondContact O-N 3.04Å; D26-V41 HydrophobicContact CB-CG2 4.33Å; V41-D45 HydrophobicContact CG1-CB 4.46Å; V41-D46 CarbonylContact C-O 3.56Å; V41-D46 WeakPolarHBondContact CA-O 3.49Å
42G97Very high97.7Very high0 Ų053.8 Ų53.80%028%0.28CS..  trans-80.5-175.4176.600000113.6D44 D45 D46G42-D44 VanDerWaalsContact C-N 3.35Å; G42-D44 PolarHBondContact O-N 2.63Å; G42-D45 PolarHBondContact O-N 3.02Å; G42-D46 PolarHBondContact N-O 3.25Å
43P94.9Very high97.7Very high67 Ų6755 Ų5544%0.43529%0.287SS..THydrogen-bonded Turntrans-66.8-35.2-177.125.1-32.3000113A22 D23 D45A22-P43 WeakPolarHBondContact O-CD 3.31Å; D23-P43 HydrophobicContact CB-CB 4.29Å; P43-D45 PolarHBondContact O-N 2.76Å
44D95.2Very high97.7Very high132 Ų13250.1 Ų50.171%0.70627%0.266SS*.THydrogen-bonded Turntrans-89.923.1179.4-59.2-52.9000112.8G42 D46G42-D44 VanDerWaalsContact C-N 3.35Å; G42-D44 PolarHBondContact O-N 2.63Å; D44-D46 PolarHBondContact O-N 2.97Å; D44-D46 VanDerWaalsContact O-N 3.09Å
45D95.3Very high97.7Very high116 Ų11650.7 Ų50.762%0.6226%0.262SS*.SBendtrans58.715.8-173.8-62.1-40.9000114.7V41 G42 P43 I47V41-D45 HydrophobicContact CG1-CB 4.46Å; G42-D45 PolarHBondContact O-N 3.02Å; P43-D45 PolarHBondContact O-N 2.76Å; D45-I47 PolarHBondContact O-N 2.69Å
46D95.6Very high97.7Very high77 Ų7748.8 Ų48.841%0.41226%0.256SS..PPolyproline II helixtrans-65.1130.2172-82.5-37.3000111.3V41 G42 D44 F48V41-D46 CarbonylContact C-O 3.56Å; V41-D46 WeakPolarHBondContact CA-O 3.49Å; G42-D46 PolarHBondContact N-O 3.25Å; D44-D46 PolarHBondContact O-N 2.97Å; D44-D46 VanDerWaalsContact O-N 3.09Å; D46-F48 HydrophobicContact CB-CD2 4.41Å; D46-F48 HydrophobicContact CB-CE2 3.62Å; D46-F48 HydrophobicContact CB-CZ 3.99Å; D46-F48 WeakPolarHBondContact O-CD2 3.29Å
47I97.9Very high97.7Very high84 Ų8451.5 Ų51.543%0.43127%0.27SS..EExtended strand (participates in β ladder)trans-91.7119.9178.6-52.5177.6000109.6M1 L2 D45M1-I47 CarbonylContact C-O 3.51Å; M1-I47 WeakPolarHBondContact CA-O 3.15Å; M1-I47 HydrophobicContact CE-CG2 3.82Å; M1-I47 HydrophobicContact CG-CB 4.02Å; M1-I47 HydrophobicContact CG-CG2 3.57Å; M1-I47 HydrophobicContact SD-CG2 4.44Å; L2-I47 PolarHBondContact N-O 3.48Å; D45-I47 PolarHBondContact O-N 2.69Å
48F98.5Very high97.7Very high35 Ų3550.8 Ų50.815%0.15426%0.262CS..EExtended strand (participates in β ladder)trans-102.1139.8176.1-64.5-88.2000111.7L2 A4 V21 S39 C40 D46L2-F48 HydrophobicContact CB-CD1 4.38Å; L2-F48 HydrophobicContact CB-CE1 4.39Å; L2-F48 CarbonylContact O-C 3.57Å; L2-F48 WeakPolarHBondContact O-CA 3.49Å; A4-F48 HydrophobicContact CB-CB 4.31Å; A4-F48 HydrophobicContact CB-CD1 4.01Å; A4-F48 HydrophobicContact CB-CG 4.38Å; V21-F48 HydrophobicContact CG1-CD2 3.94Å; V21-F48 HydrophobicContact CG1-CE2 3.89Å; V21-F48 HydrophobicContact CG2-CD1 4.31Å; V21-F48 HydrophobicContact CG2-CD2 4.17Å; V21-F48 HydrophobicContact CG2-CE2 4.49Å; V21-F48 HydrophobicContact CG2-CG 4.07Å; S39-F48 WeakPolarHBondContact CA-O 3.2Å; S39-F48 WeakPolarHBondContact CB-O 3.15Å; C40-F48 PolarHBondContact N-O 2.71Å; C40-F48 VanDerWaalsContact N-O 3.11Å; C40-F48 PolarHBondContact O-N 2.73Å; D46-F48 HydrophobicContact CB-CD2 4.41Å; D46-F48 HydrophobicContact CB-CE2 3.62Å; D46-F48 HydrophobicContact CB-CZ 3.99Å; D46-F48 WeakPolarHBondContact O-CD2 3.29Å
49E98.4Very high97.7Very high70 Ų7053.8 Ų53.833%0.32728%0.278SS..EExtended strand (participates in β ladder)trans-144.6130.6172.5-167-172.8-140.600111M1 L2 P3 F38 K51M1-E49 HydrophobicContact CG-CB 4.33Å; M1-E49 HydrophobicContact SD-CB 3.94Å; L2-E49 PolarHBondContact O-N 3.13Å; P3-E49 WeakPolarHBondContact CA-O 3.25Å; F38-E49 CarbonylContact O-C 3.58Å; F38-E49 VanDerWaalsContact O-CA 3.32Å; F38-E49 WeakPolarHBondContact O-CA 3.39Å; E49-K51 VanDerWaalsContact OE1-CE 3.27Å; E49-K51 WeakPolarHBondContact OE1-CE 3.44Å; E49-K51 IonicContact OE1-NZ 2.72Å; E49-K51 PolarHBondContact OE1-NZ 2.93Å; E49-K51 IonicContact OE2-NZ 2.87Å; E49-K51 PolarHBondContact OE2-NZ 3.03Å
50N98.4Very high97.7Very high2 Ų256.3 Ų56.31%0.01129%0.287CS..EExtended strand (participates in β ladder)trans-129.1138.1173.6-62.374.1000109.6A4 T6 F19 F38 W97A4-N50 WeakPolarHBondContact CB-OD1 3.16Å; A4-N50 PolarHBondContact N-ND2 2.85Å; A4-N50 PolarHBondContact N-OD1 3.24Å; A4-N50 PolarHBondContact O-ND2 3.39Å; T6-N50 PolarHBondContact OG1-ND2 3.16Å; F19-N50 HydrophobicContact CD1-CB 4.25Å; F19-N50 HydrophobicContact CE1-CB 3.65Å; F38-N50 HydrophobicContact CB-CB 4.39Å; F38-N50 PolarHBondContact N-O 2.91Å; F38-N50 PolarHBondContact O-N 3.46Å; N50-W97 HydrophobicContact CB-CH2 4.07Å; N50-W97 HydrophobicContact CB-CZ3 4.21Å; N50-W97 WeakPolarHBondContact ND2-CZ3 3.48Å
51K98Very high97.6Very high135 Ų13563.4 Ų63.459%0.58733%0.325SS*.EExtended strand (participates in β ladder)trans-130.1125.6174.4-70.5172176.8132.40108.4E49E49-K51 VanDerWaalsContact OE1-CE 3.27Å; E49-K51 WeakPolarHBondContact OE1-CE 3.44Å; E49-K51 IonicContact OE1-NZ 2.72Å; E49-K51 PolarHBondContact OE1-NZ 2.93Å; E49-K51 IonicContact OE2-NZ 2.87Å; E49-K51 PolarHBondContact OE2-NZ 3.03Å
52I98.4Very high97.6Very high2 Ų264.4 Ų64.41%0.0133%0.329CS..EExtended strand (participates in β ladder)trans-127.5115.7-175.7-58.6169.7000107.9V17 F19 K35 L36 L54 L88 T89 W97V17-I52 HydrophobicContact CG1-CD1 4.41Å; F19-I52 HydrophobicContact CE1-CD1 4.48Å; F19-I52 HydrophobicContact CZ-CD1 4.47Å; K35-I52 CarbonylContact C-O 3.59Å; K35-I52 VanDerWaalsContact CA-O 3.26Å; K35-I52 WeakPolarHBondContact CA-O 3.45Å; L36-I52 HydrophobicContact CB-CB 4.37Å; L36-I52 HydrophobicContact CD2-CD1 4.35Å; L36-I52 PolarHBondContact N-O 2.94Å; L36-I52 PolarHBondContact O-N 2.95Å; I52-L54 HydrophobicContact CG2-CD2 3.96Å; I52-L88 HydrophobicContact CD1-CD2 3.91Å; I52-L88 HydrophobicContact CG2-CD2 4.13Å; I52-L88 HydrophobicContact CG2-CG 4.06Å; I52-T89 HydrophobicContact CG2-CG2 4.05Å; I52-W97 HydrophobicContact CD1-CH2 4.14Å; I52-W97 HydrophobicContact CD1-CZ3 4.1Å; I52-W97 HydrophobicContact CG1-CH2 3.67Å; I52-W97 HydrophobicContact CG1-CZ3 4.15Å
53D98.4Very high97.7Very high85 Ų8564.9 Ų64.946%0.45533%0.332SS..EExtended strand (participates in β ladder)trans-79115.9164.3-64.3-50.7000108.1K35 T89 K90K35-D53 WeakPolarHBondContact CD-OD1 3.44Å; K35-D53 WeakPolarHBondContact CE-OD1 3.18Å; K35-D53 WeakPolarHBondContact CG-OD1 3.35Å; K35-D53 IonicContact NZ-OD1 3.59Å; D53-T89 CarbonylContact O-C 3.56Å; D53-T89 VanDerWaalsContact O-CA 3.25Å; D53-T89 WeakPolarHBondContact O-CA 3.29Å; D53-K90 HydrophobicContact CB-CB 4.32Å; D53-K90 PolarHBondContact O-N 2.79Å
54L98.6Very high97.8Very high6 Ų667 Ų673%0.03133%0.334CS..BIsolated β-bridgetrans-76.8150.7-168.8-62.9171000112.4T34 L36 I52 L56 I58 L76 W85 L88 K90T34-L54 PolarHBondContact O-N 3.19Å; L36-L54 HydrophobicContact CB-CD2 4.25Å; I52-L54 HydrophobicContact CG2-CD2 3.96Å; L54-L56 WeakPolarHBondContact CB-O 3.43Å; L54-I58 HydrophobicContact CD1-CB 4.48Å; L54-I58 HydrophobicContact CD1-CD1 3.75Å; L54-I58 HydrophobicContact CD1-CG1 3.9Å; L54-I58 HydrophobicContact CD1-CG2 3.8Å; L54-L76 HydrophobicContact CD1-CD1 4.27Å; L54-L76 HydrophobicContact CD2-CD1 3.84Å; L54-W85 HydrophobicContact CB-CH2 4Å; L54-W85 HydrophobicContact CB-CZ3 4.11Å; L54-W85 HydrophobicContact CD2-CZ3 4.21Å; L54-L88 CarbonylContact C-O 3.45Å; L54-L88 WeakPolarHBondContact CA-O 3.07Å; L54-L88 HydrophobicContact CD2-CD1 4.04Å; L54-L88 HydrophobicContact CD2-CG 4.38Å; L54-K90 WeakPolarHBondContact O-CB 3.49Å
55Y98.4Very high98Very high71 Ų7164.8 Ų64.828%0.27832%0.32SS..SBendtrans-60.8-47.3179.7173.4-117.8000112.7W85 P86 R87 L88Y55-W85 HydrophobicContact CD1-CB 4.33Å; Y55-W85 HydrophobicContact CD1-CD2 4.05Å; Y55-W85 HydrophobicContact CD1-CE3 4.4Å; Y55-W85 AromaticContact CD1-CG 4Å; Y55-W85 HydrophobicContact CD1-CG 4Å; Y55-P86 VanDerWaalsContact CE1-CD 3.46Å; Y55-P86 HydrophobicContact CE1-CG 4.08Å; Y55-R87 VanDerWaalsContact CB-O 3.22Å; Y55-R87 WeakPolarHBondContact CB-O 3.44Å; Y55-R87 HydrophobicContact CD2-CG 4.13Å; Y55-R87 VanDerWaalsContact CD2-CZ 3.5Å; Y55-R87 VanDerWaalsContact CE2-CZ 3.5Å; Y55-R87 HydrophobicContact CG-CG 4.33Å; Y55-L88 PolarHBondContact N-O 3.29Å
56L98.4Very high98.1Very high57 Ų5764.4 Ų64.430%0.29831%0.313SS..SBendtrans-131.8174.6174.3-69.5174.1000110.2L54 I83 W85L54-L56 WeakPolarHBondContact CB-O 3.43Å; L56-I83 HydrophobicContact CD1-CG2 3.79Å; L56-W85 HydrophobicContact CB-CH2 4.39Å; L56-W85 HydrophobicContact CB-CZ2 3.66Å; L56-W85 WeakPolarHBondContact O-CH2 3.35Å; L56-W85 WeakPolarHBondContact O-CZ2 3.46Å
57N98.5Very high98.2Very high59 Ų5965.8 Ų65.832%0.31631%0.312SS..  trans-73.3150.5-177.3-62.8-22.6000112.1K33 T34 A79K33-N57 VanDerWaalsContact CE-ND2 3.35Å; K33-N57 WeakPolarHBondContact CE-ND2 3.5Å; K33-N57 HydrophobicContact CG-CB 3.93Å; K33-N57 CarbonylContact O-C 3.49Å; K33-N57 WeakPolarHBondContact O-CA 3.46Å; T34-N57 VanDerWaalsContact CG2-OD1 3.3Å; T34-N57 WeakPolarHBondContact CG2-OD1 3.17Å; N57-A79 HydrophobicContact CB-CB 3.84Å; N57-A79 VanDerWaalsContact O-CB 3.29Å; N57-A79 WeakPolarHBondContact O-CB 3.5Å; N57-A79 PolarHBondContact O-N 3.18Å
58I98.7Very high98.1Very high5 Ų564.2 Ų64.23%0.02631%0.306CS..EExtended strand (participates in β ladder)trans-116.3161.8171.963.2166.5000110.4F31 D32 K33 L54 L76 R77 W85F31-I58 HydrophobicContact CB-CD1 4.31Å; F31-I58 HydrophobicContact CD1-CD1 4.36Å; D32-I58 WeakPolarHBondContact O-CG1 3.28Å; K33-I58 PolarHBondContact O-N 3.18Å; L54-I58 HydrophobicContact CD1-CB 4.48Å; L54-I58 HydrophobicContact CD1-CD1 3.75Å; L54-I58 HydrophobicContact CD1-CG1 3.9Å; L54-I58 HydrophobicContact CD1-CG2 3.8Å; I58-L76 HydrophobicContact CD1-CB 4.42Å; I58-L76 HydrophobicContact CD1-CD2 4.24Å; I58-L76 HydrophobicContact CG2-CB 3.96Å; I58-R77 CarbonylContact C-O 3.56Å; I58-R77 WeakPolarHBondContact CA-O 3.25Å; I58-R77 WeakPolarHBondContact CB-O 3.25Å; I58-W85 HydrophobicContact CG2-CH2 4.01Å; I58-W85 HydrophobicContact CG2-CZ2 4.29Å
59D98.3Very high98Very high66 Ų6667.3 Ų67.335%0.35333%0.325SS..EExtended strand (participates in β ladder)trans-87.4112162.7-171-22.8000108.9N61 S63 R77D59-N61 VanDerWaalsContact C-N 3.27Å; D59-N61 PolarHBondContact O-N 2.82Å; D59-N61 PolarHBondContact OD1-N 2.83Å; D59-N61 PolarHBondContact OD1-ND2 2.8Å; D59-S63 WeakPolarHBondContact O-CB 3.11Å; D59-S63 PolarHBondContact O-N 3.49Å; D59-S63 PolarHBondContact O-OG 2.91Å; D59-R77 HydrophobicContact CB-CB 4.17Å; D59-R77 HydrophobicContact CB-CG 4Å; D59-R77 PolarHBondContact N-O 2.64Å
60E97.6Very high97.9Very high85 Ų8574.1 Ų74.140%0.39735%0.348SS..EExtended strand (participates in β ladder)trans-61.5-35.8-179.5-62.1170.3-137.500112.3F31 D32 K33F31-E60 HydrophobicContact CB-CB 4.38Å; D32-E60 VanDerWaalsContact C-CG 3.48Å; K33-E60 WeakPolarHBondContact CA-OE1 3.46Å; K33-E60 VanDerWaalsContact CB-OE1 3.29Å; K33-E60 WeakPolarHBondContact CB-OE1 3.3Å; K33-E60 PolarHBondContact N-OE1 3.02Å
61N97.5Very high97.9Very high152 Ų15274.4 Ų74.481%0.81335%0.349SS*.EExtended strand (participates in β ladder)trans-80.6-27.8-170.7-56.6-71.1000112.5D59D59-N61 VanDerWaalsContact C-N 3.27Å; D59-N61 PolarHBondContact O-N 2.82Å; D59-N61 PolarHBondContact OD1-N 2.83Å; D59-N61 PolarHBondContact OD1-ND2 2.8Å
62D97.6Very high98Very high47 Ų4768 Ų6825%0.25132%0.321SS..EExtended strand (participates in β ladder)trans-99.73.1175.2-165.436.8000112.5K64 R77D62-K64 WeakPolarHBondContact O-CE 3.43Å; D62-K64 WeakPolarHBondContact OD1-CE 3.26Å; D62-K64 IonicContact OD1-NZ 2.95Å; D62-K64 PolarHBondContact OD1-NZ 3.25Å; D62-R77 HydrophobicContact CB-CB 3.93Å; D62-R77 HydrophobicContact CB-CG 3.96Å; D62-R77 WeakPolarHBondContact OD2-CD 3.44Å; D62-R77 WeakPolarHBondContact OD2-CG 3.48Å; D62-R77 IonicContact OD2-CZ 2.63Å; D62-R77 IonicContact OD2-NE 2.85Å; D62-R77 IonicContact OD2-NH1 3.02Å; D62-R77 PolarHBondContact OD2-NH1 3.3Å
63S98.3Very high98Very high10 Ų1069.8 Ų69.87%0.0733%0.331CS..EExtended strand (participates in β ladder)trans-83.8139170.5-65.10000111.2F31 D59 F75 L76 R77F31-S63 WeakPolarHBondContact CE2-O 3.4Å; D59-S63 WeakPolarHBondContact O-CB 3.11Å; D59-S63 PolarHBondContact O-N 3.49Å; D59-S63 PolarHBondContact O-OG 2.91Å; S63-F75 CarbonylContact C-O 3.47Å; S63-F75 VanDerWaalsContact CA-O 3.28Å; S63-F75 WeakPolarHBondContact CA-O 3.25Å; S63-L76 WeakPolarHBondContact OG-CA 3.22Å; S63-R77 PolarHBondContact OG-N 3.02Å
64K98.2Very high98Very high110 Ų11065.7 Ų65.748%0.47831%0.309SS..EExtended strand (participates in β ladder)trans-141157.1-167.7-46.8178.3-169.9167.40110.1F31 D62 C74 F75F31-K64 WeakPolarHBondContact CZ-O 3.37Å; D62-K64 WeakPolarHBondContact O-CE 3.43Å; D62-K64 WeakPolarHBondContact OD1-CE 3.26Å; D62-K64 IonicContact OD1-NZ 2.95Å; D62-K64 PolarHBondContact OD1-NZ 3.25Å; K64-C74 CarbonylContact O-C 3.45Å; K64-C74 WeakPolarHBondContact O-CA 3.48Å; K64-F75 PolarHBondContact N-O 2.97Å; K64-F75 PolarHBondContact O-N 3.27Å
65H98.4Very high98Very high87 Ų8768.9 Ų68.940%0.40332%0.323SS..EExtended strand (participates in β ladder)trans-131.3153.7169.572.4-83000111.5V29 F31 V72 L73V29-H65 HydrophobicContact CB-CB 4.45Å; V29-H65 HydrophobicContact CG1-CB 4.48Å; V29-H65 HydrophobicContact CG2-CB 3.99Å; F31-H65 HydrophobicContact CZ-CB 4.23Å; H65-V72 HydrophobicContact CB-CG1 4.46Å; H65-L73 CarbonylContact C-O 3.57Å; H65-L73 WeakPolarHBondContact CA-O 3.5Å
66K97.8Very high98Very high107 Ų10765.5 Ų65.547%0.46531%0.31SS..EExtended strand (participates in β ladder)trans-128.7118.8175.1-177.3178.1-179-179.80108.5L73 M126K66-L73 PolarHBondContact N-O 2.75Å; K66-L73 PolarHBondContact O-N 2.95Å; K66-M126 HydrophobicContact CD-CE 4.32Å
67R97.8Very high98Very high106 Ų10666.1 Ų66.140%0.431%0.308SS..EExtended strand (participates in β ladder)trans-81135.2168.7-164.4-162.688.286.713.6109T24 V27 D69 V72T24-R67 PolarHBondContact O-NH1 2.75Å; T24-R67 WeakPolarHBondContact OG1-CD 3.27Å; T24-R67 WeakPolarHBondContact OG1-CG 3.2Å; T24-R67 PolarHBondContact OG1-NH1 3.22Å; V27-R67 HydrophobicContact CG2-CG 4.15Å; R67-D69 IonicContact CZ-OD1 3.84Å; R67-D69 IonicContact NH2-OD1 2.83Å; R67-D69 PolarHBondContact NH2-OD1 2.87Å; R67-V72 HydrophobicContact CG-CG2 4.09Å
68T96.4Very high98Very high51 Ų5163.5 Ų63.531%0.31329%0.294SS..  trans-123.9174.8164.470.20000108.5R70 S71T68-R70 PolarHBondContact O-N 3.28Å; T68-R70 PolarHBondContact OG1-N 3.16Å; T68-S71 PolarHBondContact N-O 3.27Å; T68-S71 PolarHBondContact OG1-N 2.93Å; T68-S71 VanDerWaalsContact OG1-N 3.14Å; T68-S71 PolarHBondContact OG1-O 3.43Å
69D96Very high97.9Very high101 Ų10165.9 Ų65.954%0.5431%0.314SS..SBendtrans-71-13.8175.5-58.8-30.2000112.7A22 D23 R67A22-D69 CarbonylContact C-O 3.56Å; A22-D69 VanDerWaalsContact CA-O 3.25Å; A22-D69 WeakPolarHBondContact CA-O 3.48Å; A22-D69 WeakPolarHBondContact CB-O 3.43Å; D23-D69 PolarHBondContact N-O 2.78Å; R67-D69 IonicContact CZ-OD1 3.84Å; R67-D69 IonicContact NH2-OD1 2.83Å; R67-D69 PolarHBondContact NH2-OD1 2.87Å
70R97.1Very high97.8Very high213 Ų21368.5 Ų68.580%0.80432%0.324SS*.SBendtrans-100.4-30.8-178.7-63.8-175.7179.8174.20.4114V21 T68V21-R70 CarbonylContact C-O 3.59Å; V21-R70 CarbonylContact O-C 3.56Å; T68-R70 PolarHBondContact O-N 3.28Å; T68-R70 PolarHBondContact OG1-N 3.16Å
71S98.3Very high97.6Very high7 Ų767.8 Ų67.85%0.04933%0.326CS..  trans-167.9169.8-172.461.90000112E18 F19 V21 T68E18-S71 WeakPolarHBondContact OE1-CB 3.26Å; E18-S71 PolarHBondContact OE1-OG 2.98Å; F19-S71 WeakPolarHBondContact O-CA 3.4Å; F19-S71 VanDerWaalsContact O-CB 3.31Å; F19-S71 WeakPolarHBondContact O-CB 3.44Å; V21-S71 WeakPolarHBondContact O-CA 3.45Å; T68-S71 PolarHBondContact N-O 3.27Å; T68-S71 PolarHBondContact OG1-N 2.93Å; T68-S71 VanDerWaalsContact OG1-N 3.14Å; T68-S71 PolarHBondContact OG1-O 3.43Å
72V98.6Very high97.3Very high0 Ų062.3 Ų62.30%031%0.305CS..EExtended strand (participates in β ladder)trans-111.2114.7169.3-173.50000109E18 F19 T24 V27 V29 F38 H65 R67E18-V72 WeakPolarHBondContact CA-O 3.47Å; F19-V72 HydrophobicContact CB-CB 4.47Å; F19-V72 PolarHBondContact N-O 2.9Å; F19-V72 PolarHBondContact O-N 2.87Å; T24-V72 HydrophobicContact CG2-CG2 4.31Å; V27-V72 HydrophobicContact CG1-CG1 4.05Å; V27-V72 HydrophobicContact CG1-CG2 4.16Å; V27-V72 HydrophobicContact CG2-CG2 4.06Å; V29-V72 HydrophobicContact CG2-CG1 4.39Å; F38-V72 HydrophobicContact CE2-CB 3.83Å; F38-V72 HydrophobicContact CE2-CG1 4.02Å; F38-V72 HydrophobicContact CE2-CG2 3.85Å; F38-V72 HydrophobicContact CZ-CB 4.34Å; F38-V72 HydrophobicContact CZ-CG2 4.12Å; H65-V72 HydrophobicContact CB-CG1 4.46Å; R67-V72 HydrophobicContact CG-CG2 4.09Å
73L98.5Very high97.1Very high40 Ų4062.9 Ų62.921%0.20931%0.307CS..EExtended strand (participates in β ladder)trans-97.9127.4179.4-176.862.6000110.3C16 E18 H65 K66 F75C16-L73 HydrophobicContact CB-CD1 4.38Å; E18-L73 HydrophobicContact CB-CD1 4Å; H65-L73 CarbonylContact C-O 3.57Å; H65-L73 WeakPolarHBondContact CA-O 3.5Å; K66-L73 PolarHBondContact N-O 2.75Å; K66-L73 PolarHBondContact O-N 2.95Å; L73-F75 HydrophobicContact CD2-CE1 4.2Å; L73-F75 HydrophobicContact CD2-CE2 3.62Å; L73-F75 HydrophobicContact CD2-CZ 3.34Å; L73-F75 HydrophobicContact CG-CD2 4.45Å; L73-F75 HydrophobicContact CG-CE2 3.82Å; L73-F75 HydrophobicContact CG-CZ 3.94Å
74C98.8Very high97Very high0 Ų065.1 Ų65.10%032%0.321CS..EExtended strand (participates in β ladder)trans-110.7133.5175.5-60.20000110.1C16 V17 F31 K64 L76C16-C74 CarbonylContact C-O 3.51Å; C16-C74 WeakPolarHBondContact CA-O 3.31Å; V17-C74 HydrophobicContact CB-CB 4.36Å; V17-C74 PolarHBondContact N-O 2.89Å; V17-C74 WeakPolarHBondContact O-CB 3.25Å; V17-C74 PolarHBondContact O-N 2.77Å; F31-C74 HydrophobicContact CE1-CB 4.24Å; F31-C74 HydrophobicContact CZ-CB 4.44Å; K64-C74 CarbonylContact O-C 3.45Å; K64-C74 WeakPolarHBondContact O-CA 3.48Å; C74-L76 HydrophobicContact CB-CD2 4.31Å
75F98.6Very high96.9Very high72 Ų7260 Ų6032%0.31630%0.298SS..EExtended strand (participates in β ladder)trans-108.2109.6171.7-62.3-89.6000107.8F14 C16 S63 K64 L73F14-F75 HydrophobicContact CD2-CD1 4.11Å; F14-F75 HydrophobicContact CE2-CD1 4.13Å; F14-F75 HydrophobicContact CE2-CE1 4.43Å; C16-F75 WeakPolarHBondContact SG-CD1 3.18Å; C16-F75 WeakPolarHBondContact SG-CE1 3.45Å; S63-F75 CarbonylContact C-O 3.47Å; S63-F75 VanDerWaalsContact CA-O 3.28Å; S63-F75 WeakPolarHBondContact CA-O 3.25Å; K64-F75 PolarHBondContact N-O 2.97Å; K64-F75 PolarHBondContact O-N 3.27Å; L73-F75 HydrophobicContact CD2-CE1 4.2Å; L73-F75 HydrophobicContact CD2-CE2 3.62Å; L73-F75 HydrophobicContact CD2-CZ 3.34Å; L73-F75 HydrophobicContact CG-CD2 4.45Å; L73-F75 HydrophobicContact CG-CE2 3.82Å; L73-F75 HydrophobicContact CG-CZ 3.94Å
76L98.7Very high96.7Very high0 Ų059.8 Ų59.80%031%0.305CS..EExtended strand (participates in β ladder)trans-94.4112.1179.1-47.4-176.5000108.8F14 V15 V17 F31 L36 L54 I58 S63 C74 K78F14-L76 CarbonylContact C-O 3.58Å; F14-L76 WeakPolarHBondContact CA-O 3.33Å; F14-L76 VanDerWaalsContact CB-O 3.3Å; F14-L76 WeakPolarHBondContact CB-O 2.97Å; V15-L76 HydrophobicContact CB-CB 4.29Å; V15-L76 HydrophobicContact CB-CD1 4.48Å; V15-L76 PolarHBondContact N-O 2.59Å; V15-L76 WeakPolarHBondContact O-CB 3.39Å; V15-L76 PolarHBondContact O-N 3.14Å; V17-L76 HydrophobicContact CG2-CD1 3.89Å; V17-L76 HydrophobicContact CG2-CG 4.36Å; F31-L76 HydrophobicContact CD1-CD2 3.63Å; F31-L76 HydrophobicContact CE1-CD2 3.39Å; L36-L76 HydrophobicContact CD1-CD2 4.09Å; L36-L76 HydrophobicContact CD2-CD1 4.2Å; L36-L76 HydrophobicContact CD2-CD2 4.15Å; L54-L76 HydrophobicContact CD1-CD1 4.27Å; L54-L76 HydrophobicContact CD2-CD1 3.84Å; I58-L76 HydrophobicContact CD1-CB 4.42Å; I58-L76 HydrophobicContact CD1-CD2 4.24Å; I58-L76 HydrophobicContact CG2-CB 3.96Å; S63-L76 WeakPolarHBondContact OG-CA 3.22Å; C74-L76 HydrophobicContact CB-CD2 4.31Å; L76-K78 PolarHBondContact O-N 3.07Å
77R98.4Very high96.7Very high70 Ų7057.8 Ų57.826%0.26429%0.294SS..EExtended strand (participates in β ladder)trans-69.2120.4174.8178.963.3179.5-121.317.8108.8I58 D59 D62 S63 A79I58-R77 CarbonylContact C-O 3.56Å; I58-R77 WeakPolarHBondContact CA-O 3.25Å; I58-R77 WeakPolarHBondContact CB-O 3.25Å; D59-R77 HydrophobicContact CB-CB 4.17Å; D59-R77 HydrophobicContact CB-CG 4Å; D59-R77 PolarHBondContact N-O 2.64Å; D62-R77 HydrophobicContact CB-CB 3.93Å; D62-R77 HydrophobicContact CB-CG 3.96Å; D62-R77 WeakPolarHBondContact OD2-CD 3.44Å; D62-R77 WeakPolarHBondContact OD2-CG 3.48Å; D62-R77 IonicContact OD2-CZ 2.63Å; D62-R77 IonicContact OD2-NE 2.85Å; D62-R77 IonicContact OD2-NH1 3.02Å; D62-R77 PolarHBondContact OD2-NH1 3.3Å; S63-R77 PolarHBondContact OG-N 3.02Å; R77-A79 PolarHBondContact O-N 2.78Å
78K98.3Very high96.7Very high4 Ų452.8 Ų52.82%0.01728%0.276CS..EExtended strand (participates in β ladder)trans-66.1137175.9-66.6177.2177.51790109.7D10 R11 D13 V15 L76 E80 I83 W85D10-K78 WeakPolarHBondContact OD1-CE 3.45Å; D10-K78 IonicContact OD1-NZ 3.83Å; D10-K78 PolarHBondContact OD1-NZ 2.87Å; D10-K78 IonicContact OD2-NZ 3.69Å; D10-K78 PolarHBondContact OD2-NZ 3.05Å; R11-K78 VanDerWaalsContact O-CE 3.31Å; R11-K78 WeakPolarHBondContact O-CE 3.46Å; R11-K78 PolarHBondContact O-NZ 2.8Å; D13-K78 WeakPolarHBondContact O-CB 3.35Å; D13-K78 PolarHBondContact O-N 3.32Å; V15-K78 HydrophobicContact CG2-CD 4.47Å; V15-K78 VanDerWaalsContact CG2-CE 3.49Å; V15-K78 HydrophobicContact CG2-CG 4.15Å; L76-K78 PolarHBondContact O-N 3.07Å; K78-E80 VanDerWaalsContact C-N 3.28Å; K78-E80 WeakPolarHBondContact CB-O 3.48Å; K78-I83 PolarHBondContact NZ-O 2.88Å; K78-W85 HydrophobicContact CG-CZ2 4.47Å
79A97.7Very high96.8Very high55 Ų5551.3 Ų51.346%0.45527%0.266SS..SBendtrans-68.6-33172.300000111.5N57 R77N57-A79 HydrophobicContact CB-CB 3.84Å; N57-A79 VanDerWaalsContact O-CB 3.29Å; N57-A79 WeakPolarHBondContact O-CB 3.5Å; N57-A79 PolarHBondContact O-N 3.18Å; R77-A79 PolarHBondContact O-N 2.78Å
80E95.4Very high96.8Very high121 Ų12152.4 Ų52.457%0.56527%0.266SS*.SBendtrans-116.5108173.9-68.1175.9-14900108.9K78 I83K78-E80 VanDerWaalsContact C-N 3.28Å; K78-E80 WeakPolarHBondContact CB-O 3.48Å; E80-I83 HydrophobicContact CB-CD1 3.6Å; E80-I83 HydrophobicContact CB-CG1 4.29Å; E80-I83 HydrophobicContact CG-CD1 4.43Å; E80-I83 WeakPolarHBondContact OE2-CD1 3.44Å
81V92.8Very high96.7Very high71 Ų7148 Ų4843%0.4326%0.255SS..THydrogen-bonded Turntrans-75.1148.6180172.10000110.4R12 D13 I83R12-V81 HydrophobicContact CG-CG1 4.28Å; D13-V81 HydrophobicContact CB-CG1 4.47Å; D13-V81 WeakPolarHBondContact OD1-CG1 3.43Å; V81-I83 VanDerWaalsContact C-N 3.29Å; V81-I83 PolarHBondContact O-N 2.97Å
82G92.1Very high96.5Very high36 Ų3656 Ų5637%0.37129%0.289SS..THydrogen-bonded Turntrans78.513.5176.700000113.9R12 W108R12-G82 PolarHBondContact O-N 3.32Å; G82-W108 VanDerWaalsContact C-CH2 3.45Å
83I93.4Very high96.3Very high59 Ų5960.9 Ų60.930%0.30332%0.319SS..  trans-105.4122.7171.8-58.4-174.7000110.2L56 K78 E80 V81L56-I83 HydrophobicContact CD1-CG2 3.79Å; K78-I83 PolarHBondContact NZ-O 2.88Å; E80-I83 HydrophobicContact CB-CD1 3.6Å; E80-I83 HydrophobicContact CB-CG1 4.29Å; E80-I83 HydrophobicContact CG-CD1 4.43Å; E80-I83 WeakPolarHBondContact OE2-CD1 3.44Å; V81-I83 VanDerWaalsContact C-N 3.29Å; V81-I83 PolarHBondContact O-N 2.97Å
84T95Very high95.9Very high57 Ų5767.9 Ų67.935%0.3535%0.348SS..  trans-67.8131.6174.7-58.10000111.7P86T84-P86 VanDerWaalsContact O-CD 3.25Å; T84-P86 WeakPolarHBondContact O-CD 3.28Å
85W95.9Very high95.8Very high2 Ų270.4 Ų70.41%0.00836%0.361CS..  trans-94.8105.2174-77.539.7000109.8W8 D10 V15 L54 Y55 L56 I58 K78 R87 L88W8-W85 WeakPolarHBondContact CH2-O 3.39Å; W8-W85 HydrophobicContact CZ3-CB 4.28Å; D10-W85 PolarHBondContact OD2-N 3.11Å; V15-W85 HydrophobicContact CG2-CD2 3.67Å; V15-W85 HydrophobicContact CG2-CE3 3.83Å; V15-W85 HydrophobicContact CG2-CG 4.07Å; V15-W85 HydrophobicContact CG2-CH2 4.38Å; V15-W85 HydrophobicContact CG2-CZ2 4.26Å; V15-W85 HydrophobicContact CG2-CZ3 4.19Å; L54-W85 HydrophobicContact CB-CH2 4Å; L54-W85 HydrophobicContact CB-CZ3 4.11Å; L54-W85 HydrophobicContact CD2-CZ3 4.21Å; Y55-W85 HydrophobicContact CD1-CB 4.33Å; Y55-W85 HydrophobicContact CD1-CD2 4.05Å; Y55-W85 HydrophobicContact CD1-CE3 4.4Å; Y55-W85 AromaticContact CD1-CG 4Å; Y55-W85 HydrophobicContact CD1-CG 4Å; L56-W85 HydrophobicContact CB-CH2 4.39Å; L56-W85 HydrophobicContact CB-CZ2 3.66Å; L56-W85 WeakPolarHBondContact O-CH2 3.35Å; L56-W85 WeakPolarHBondContact O-CZ2 3.46Å; I58-W85 HydrophobicContact CG2-CH2 4.01Å; I58-W85 HydrophobicContact CG2-CZ2 4.29Å; K78-W85 HydrophobicContact CG-CZ2 4.47Å; W85-R87 PolarHBondContact O-N 2.88Å; W85-L88 HydrophobicContact CE3-CD1 4.34Å; W85-L88 HydrophobicContact CZ3-CD1 4.13Å
86P95.4Very high95.7Very high84 Ų8472.6 Ų72.655%0.54538%0.384SS..SBendtrans-71.7-11.7178.330.7-36.4000112.9Y55 T84Y55-P86 VanDerWaalsContact CE1-CD 3.46Å; Y55-P86 HydrophobicContact CE1-CG 4.08Å; T84-P86 VanDerWaalsContact O-CD 3.25Å; T84-P86 WeakPolarHBondContact O-CD 3.28Å
87R96.6Very high95.7Very high64 Ų6474.4 Ų74.424%0.24239%0.391CS..  trans-159.9155.4176.557.7-177.7-173.8-730.3109.1W8 Y55 W85 T89 K90W8-R87 VanDerWaalsContact CH2-C 3.46Å; Y55-R87 VanDerWaalsContact CB-O 3.22Å; Y55-R87 WeakPolarHBondContact CB-O 3.44Å; Y55-R87 HydrophobicContact CD2-CG 4.13Å; Y55-R87 VanDerWaalsContact CD2-CZ 3.5Å; Y55-R87 VanDerWaalsContact CE2-CZ 3.5Å; Y55-R87 HydrophobicContact CG-CG 4.33Å; W85-R87 PolarHBondContact O-N 2.88Å; R87-T89 WeakPolarHBondContact CD-O 3.32Å; R87-T89 VanDerWaalsContact CG-O 3.27Å; R87-T89 WeakPolarHBondContact CG-O 3.18Å; R87-T89 PolarHBondContact NE-O 2.92Å; R87-K90 PolarHBondContact NE-O 2.95Å; R87-K90 PolarHBondContact NH2-O 2.83Å
88L98Very high95.7Very high2 Ų272 Ų721%0.0138%0.383CS..SBendtrans-74.3-33.9174.2-173.363.7000112.6W8 V15 V17 I52 L54 Y55 W85 L98W8-L88 HydrophobicContact CB-CD2 3.97Å; W8-L88 HydrophobicContact CD2-CB 3.67Å; W8-L88 HydrophobicContact CD2-CD1 4.39Å; W8-L88 HydrophobicContact CD2-CD2 4.43Å; W8-L88 HydrophobicContact CD2-CG 4.39Å; W8-L88 HydrophobicContact CE3-CB 4.02Å; W8-L88 HydrophobicContact CE3-CD1 4.17Å; W8-L88 HydrophobicContact CG-CB 3.98Å; W8-L88 HydrophobicContact CG-CD2 3.93Å; W8-L88 HydrophobicContact CG-CG 4.39Å; W8-L88 HydrophobicContact CZ2-CB 4.26Å; W8-L88 HydrophobicContact CZ3-CB 4.43Å; V15-L88 HydrophobicContact CG1-CD1 3.67Å; V17-L88 HydrophobicContact CG1-CD2 4.34Å; V17-L88 HydrophobicContact CG2-CD1 3.81Å; V17-L88 HydrophobicContact CG2-CD2 3.85Å; I52-L88 HydrophobicContact CD1-CD2 3.91Å; I52-L88 HydrophobicContact CG2-CD2 4.13Å; I52-L88 HydrophobicContact CG2-CG 4.06Å; L54-L88 CarbonylContact C-O 3.45Å; L54-L88 WeakPolarHBondContact CA-O 3.07Å; L54-L88 HydrophobicContact CD2-CD1 4.04Å; L54-L88 HydrophobicContact CD2-CG 4.38Å; Y55-L88 PolarHBondContact N-O 3.29Å; W85-L88 HydrophobicContact CE3-CD1 4.34Å; W85-L88 HydrophobicContact CZ3-CD1 4.13Å; L88-L98 HydrophobicContact CB-CD2 4.22Å; L88-L98 HydrophobicContact CD2-CD1 3.83Å; L88-L98 HydrophobicContact CD2-CD2 4.04Å
89T98.2Very high95.6Very high19 Ų1974.7 Ų74.712%0.11740%0.401CS..BIsolated β-bridgetrans-94.2147.6-170.353.30000113.1I52 D53 R87 E91 L95 L98I52-T89 HydrophobicContact CG2-CG2 4.05Å; D53-T89 CarbonylContact O-C 3.56Å; D53-T89 VanDerWaalsContact O-CA 3.25Å; D53-T89 WeakPolarHBondContact O-CA 3.29Å; R87-T89 WeakPolarHBondContact CD-O 3.32Å; R87-T89 VanDerWaalsContact CG-O 3.27Å; R87-T89 WeakPolarHBondContact CG-O 3.18Å; R87-T89 PolarHBondContact NE-O 2.92Å; T89-E91 WeakPolarHBondContact CB-O 3.33Å; T89-E91 PolarHBondContact OG1-O 3.47Å; T89-L95 HydrophobicContact CG2-CD1 3.82Å; T89-L98 HydrophobicContact CG2-CD2 3.95Å
90K97.5Very high95.7Very high124 Ų12474.3 Ų74.354%0.53939%0.393SS..SBendtrans-54.9-55.7171.5-172.5175.7178.6178.20111.6D53 L54 R87D53-K90 HydrophobicContact CB-CB 4.32Å; D53-K90 PolarHBondContact O-N 2.79Å; L54-K90 WeakPolarHBondContact O-CB 3.49Å; R87-K90 PolarHBondContact NE-O 2.95Å; R87-K90 PolarHBondContact NH2-O 2.83Å
91E95.6Very high95.8Very high120 Ų12069 Ų6956%0.56137%0.369SS*.SBendtrans-79.8153.1178.8-58.7-53.3143.800111.5T89 T93T89-E91 WeakPolarHBondContact CB-O 3.33Å; T89-E91 PolarHBondContact OG1-O 3.47Å; E91-T93 PolarHBondContact O-N 2.95Å
92K93.9Very high96Very high176 Ų17673.4 Ų73.477%0.76538%0.383SS*.  trans-80.8-2177.7-65.5-176179-177.40113.4K94K92-K94 PolarHBondContact O-N 2.91Å
93T93.1Very high96.2Very high102 Ų10278.7 Ų78.763%0.62640%0.402SS*.PPolyproline II helixtrans-62.1126179.6-55.90000110.3E91 L95E91-T93 PolarHBondContact O-N 2.95Å; T93-L95 PolarHBondContact O-N 2.91Å
94K91.3Very high96.2Very high188 Ų18879.1 Ų79.182%0.81741%0.405SS*.PPolyproline II helixtrans-74.9121.9178.3-170.2177.7-178.9-179.20110.1K92K92-K94 PolarHBondContact O-N 2.91Å
95L95.7Very high96.1Very high52 Ų5280.1 Ų80.127%0.27240%0.402SS..PPolyproline II helixtrans-86.3126.2170.7-59172000108.4T89 T93 W97 L98T89-L95 HydrophobicContact CG2-CD1 3.82Å; T93-L95 PolarHBondContact O-N 2.91Å; L95-W97 HydrophobicContact CB-CD2 4.31Å; L95-W97 HydrophobicContact CB-CZ2 4.3Å; L95-W97 HydrophobicContact CD1-CH2 3.79Å; L95-W97 HydrophobicContact CD1-CZ2 3.63Å; L95-W97 HydrophobicContact CD1-CZ3 4.48Å; L95-W97 HydrophobicContact CD2-CZ2 4.46Å; L95-W97 HydrophobicContact CG-CZ2 4.34Å; L95-W97 PolarHBondContact O-N 2.84Å; L95-W97 VanDerWaalsContact O-N 3.16Å; L95-L98 HydrophobicContact CB-CB 3.94Å; L95-L98 HydrophobicContact CD1-CD2 4.24Å; L95-L98 PolarHBondContact O-N 2.83Å
96C96.9Very high95.7Very high119 Ų11985.2 Ų85.280%0.80443%0.425SS*.THydrogen-bonded Turntrans-63.8-21.4-174.557.70000114
97W97.8Very high95.2Very high37 Ų3786.8 Ų86.814%0.1443%0.428CS..THydrogen-bonded Turntrans-99.2-1-178.751-100.1000113.6P3 T6 N50 I52 L95P3-W97 HydrophobicContact CB-CB 4.11Å; P3-W97 VanDerWaalsContact CB-CD1 3.43Å; P3-W97 HydrophobicContact CB-CD2 3.87Å; P3-W97 HydrophobicContact CB-CG 3.55Å; P3-W97 HydrophobicContact CG-CB 4.18Å; P3-W97 HydrophobicContact CG-CG 3.83Å; T6-W97 PolarHBondContact N-O 3.39Å; N50-W97 HydrophobicContact CB-CH2 4.07Å; N50-W97 HydrophobicContact CB-CZ3 4.21Å; N50-W97 WeakPolarHBondContact ND2-CZ3 3.48Å; I52-W97 HydrophobicContact CD1-CH2 4.14Å; I52-W97 HydrophobicContact CD1-CZ3 4.1Å; I52-W97 HydrophobicContact CG1-CH2 3.67Å; I52-W97 HydrophobicContact CG1-CZ3 4.15Å; L95-W97 HydrophobicContact CB-CD2 4.31Å; L95-W97 HydrophobicContact CB-CZ2 4.3Å; L95-W97 HydrophobicContact CD1-CH2 3.79Å; L95-W97 HydrophobicContact CD1-CZ2 3.63Å; L95-W97 HydrophobicContact CD1-CZ3 4.48Å; L95-W97 HydrophobicContact CD2-CZ2 4.46Å; L95-W97 HydrophobicContact CG-CZ2 4.34Å; L95-W97 PolarHBondContact O-N 2.84Å; L95-W97 VanDerWaalsContact O-N 3.16Å
98L98.4Very high94.7Very high21 Ų2184.6 Ų84.611%0.1142%0.42CS..EExtended strand (participates in β ladder)trans-110.1124.3-178.8-177.864.4000111T6 W8 L88 T89 L95T6-L98 HydrophobicContact CG2-CD1 3.7Å; T6-L98 WeakPolarHBondContact O-CA 3.37Å; W8-L98 HydrophobicContact CG-CD1 4.42Å; L88-L98 HydrophobicContact CB-CD2 4.22Å; L88-L98 HydrophobicContact CD2-CD1 3.83Å; L88-L98 HydrophobicContact CD2-CD2 4.04Å; T89-L98 HydrophobicContact CG2-CD2 3.95Å; L95-L98 HydrophobicContact CB-CB 3.94Å; L95-L98 HydrophobicContact CD1-CD2 4.24Å; L95-L98 PolarHBondContact O-N 2.83Å
99C97.9Very high93.9Very high59 Ų5989.8 Ų89.840%0.39945%0.448SS..EExtended strand (participates in β ladder)trans-130.3155.1-178.1-67.30000111.4T6 K7 W8T6-C99 PolarHBondContact O-N 3.46Å; K7-C99 CarbonylContact C-O 3.59Å; K7-C99 VanDerWaalsContact CA-O 3.26Å; K7-C99 WeakPolarHBondContact CA-O 3.16Å; W8-C99 PolarHBondContact N-O 3.02Å
100V97.9Very high92.6Very high47 Ų4795.8 Ų95.829%0.28548%0.48SS..EExtended strand (participates in β ladder)trans-74.9138.4169.21760000109.1W8 F102 W105W8-V100 HydrophobicContact CZ2-CG2 4.26Å; W8-V100 WeakPolarHBondContact O-CA 3.48Å; V100-F102 HydrophobicContact CB-CD2 4.48Å; V100-F102 HydrophobicContact CB-CE1 4.36Å; V100-F102 HydrophobicContact CB-CE2 4.09Å; V100-F102 HydrophobicContact CB-CZ 4.02Å; V100-F102 HydrophobicContact CG1-CD1 4.11Å; V100-F102 HydrophobicContact CG1-CE1 4Å; V100-F102 HydrophobicContact CG1-CE2 4.44Å; V100-F102 HydrophobicContact CG1-CG 4.38Å; V100-F102 HydrophobicContact CG1-CZ 4.17Å; V100-F102 PolarHBondContact O-N 2.87Å; V100-W105 HydrophobicContact CG1-CD2 4.16Å; V100-W105 HydrophobicContact CG1-CE3 3.52Å; V100-W105 HydrophobicContact CG1-CZ3 4.04Å
101D98Very high90.7Very high10 Ų1094.2 Ų94.25%0.05348%0.477CS..  trans-84.989169.4-170-4.5000110.5K7 W8 Y9 N103 N104 W105K7-D101 HydrophobicContact CB-CB 4.06Å; W8-D101 PolarHBondContact O-N 3.12Å; Y9-D101 HydrophobicContact CD1-CB 3.87Å; D101-N103 PolarHBondContact O-N 2.87Å; D101-N103 WeakPolarHBondContact OD1-CB 3.44Å; D101-N103 PolarHBondContact OD1-N 2.9Å; D101-N103 VanDerWaalsContact OD1-N 3.16Å; D101-N104 PolarHBondContact O-N 3.42Å; D101-N104 PolarHBondContact OD2-ND2 2.8Å; D101-W105 PolarHBondContact O-N 2.96Å
102F96.5Very high88.6Confident164 Ų16493.4 Ų93.472%0.71948%0.484SS*.THydrogen-bonded Turntrans-66.5-19.8179.5-68.5-71.9000113.9V100 N104V100-F102 HydrophobicContact CB-CD2 4.48Å; V100-F102 HydrophobicContact CB-CE1 4.36Å; V100-F102 HydrophobicContact CB-CE2 4.09Å; V100-F102 HydrophobicContact CB-CZ 4.02Å; V100-F102 HydrophobicContact CG1-CD1 4.11Å; V100-F102 HydrophobicContact CG1-CE1 4Å; V100-F102 HydrophobicContact CG1-CE2 4.44Å; V100-F102 HydrophobicContact CG1-CG 4.38Å; V100-F102 HydrophobicContact CG1-CZ 4.17Å; V100-F102 PolarHBondContact O-N 2.87Å; F102-N104 VanDerWaalsContact C-N 3.31Å
103N96.4Very high86.4Confident147 Ų14791.5 Ų91.579%0.78648%0.482SS*.THydrogen-bonded Turntrans-71-33.2177.6-67.6-16000111.4D101D101-N103 PolarHBondContact O-N 2.87Å; D101-N103 WeakPolarHBondContact OD1-CB 3.44Å; D101-N103 PolarHBondContact OD1-N 2.9Å; D101-N103 VanDerWaalsContact OD1-N 3.16Å
104N95.1Very high84.3Confident67 Ų6795.1 Ų95.136%0.35849%0.493SS..THydrogen-bonded Turntrans-103-8.3179.6-73-60.7000113Y9 R11 D101 F102 K106Y9-N104 HydrophobicContact CD1-CB 3.42Å; Y9-N104 VanDerWaalsContact CD1-CB 3.42Å; Y9-N104 HydrophobicContact CD2-CB 4.05Å; Y9-N104 HydrophobicContact CE1-CB 3.43Å; Y9-N104 VanDerWaalsContact CE1-CB 3.43Å; Y9-N104 HydrophobicContact CE2-CB 4.07Å; Y9-N104 HydrophobicContact CG-CB 3.71Å; R11-N104 PolarHBondContact NH1-O 2.96Å; R11-N104 PolarHBondContact NH2-O 2.83Å; D101-N104 PolarHBondContact O-N 3.42Å; D101-N104 PolarHBondContact OD2-ND2 2.8Å; F102-N104 VanDerWaalsContact C-N 3.31Å; N104-K106 PolarHBondContact O-N 3.27Å
105W91.4Very high82.3Confident78 Ų7891.8 Ų91.830%0.29548%0.48SS..  trans-62.1137.2-179.5-168.7-87000112W8 D10 V100 D101 D107W8-W105 HydrophobicContact CH2-CH2 4.06Å; W8-W105 AromaticContact CH2-CZ3 3.89Å; W8-W105 HydrophobicContact CH2-CZ3 3.89Å; W8-W105 HydrophobicContact CZ2-CZ3 4.29Å; W8-W105 HydrophobicContact CZ3-CH2 4.48Å; W8-W105 HydrophobicContact CZ3-CZ3 4.09Å; D10-W105 HydrophobicContact CB-CH2 4.26Å; D10-W105 HydrophobicContact CB-CZ3 4.3Å; V100-W105 HydrophobicContact CG1-CD2 4.16Å; V100-W105 HydrophobicContact CG1-CE3 3.52Å; V100-W105 HydrophobicContact CG1-CZ3 4.04Å; D101-W105 PolarHBondContact O-N 2.96Å; W105-D107 PolarHBondContact NE1-OD1 2.87Å
106K87.2Confident80Confident110 Ų11095.9 Ų95.948%0.47850%0.501SS..  trans-145.7140.4174.6-69.8-168.9173.5-167.40109.2N104 W108N104-K106 PolarHBondContact O-N 3.27Å; K106-W108 VanDerWaalsContact C-N 3.32Å; K106-W108 PolarHBondContact O-N 2.75Å; K106-W108 VanDerWaalsContact O-N 3.13Å
107D86.1Confident78Confident116 Ų11694.2 Ų94.262%0.6249%0.488SS*.  trans-85.975.6173.8-68.9-24.9000109.8W105 D109 D110W105-D107 PolarHBondContact NE1-OD1 2.87Å; D107-D109 PolarHBondContact O-N 3.35Å; D107-D110 PolarHBondContact O-N 3.09Å
108W86.3Confident76.2Confident19 Ų1995.6 Ų95.67%0.07250%0.498CS..THydrogen-bonded Turntrans-72.1-8.8-17158.4-95.7000115.1D10 R11 R12 G82 K106D10-W108 WeakPolarHBondContact OD2-CZ2 3.41Å; D10-W108 PolarHBondContact OD2-NE1 3.42Å; D10-W108 VanDerWaalsContact OD2-NE1 3.13Å; R11-W108 VanDerWaalsContact C-NE1 3.33Å; R11-W108 VanDerWaalsContact CA-CD1 3.49Å; R12-W108 VanDerWaalsContact CA-CE3 3.47Å; R12-W108 HydrophobicContact CB-CD2 3.96Å; R12-W108 HydrophobicContact CB-CE3 3.53Å; R12-W108 HydrophobicContact CB-CH2 4.5Å; R12-W108 HydrophobicContact CB-CZ3 3.87Å; R12-W108 HydrophobicContact CG-CE3 3.82Å; R12-W108 HydrophobicContact CG-CH2 4.47Å; R12-W108 HydrophobicContact CG-CZ3 3.73Å; G82-W108 VanDerWaalsContact C-CH2 3.45Å; K106-W108 VanDerWaalsContact C-N 3.32Å; K106-W108 PolarHBondContact O-N 2.75Å; K106-W108 VanDerWaalsContact O-N 3.13Å
109D81.8Confident74.3Confident110 Ų11099.5 Ų99.559%0.58851%0.514SS*.THydrogen-bonded Turntrans-86.1-20.2178.5-167.224.8000112.2D107D107-D109 PolarHBondContact O-N 3.35Å
110D70.3Confident72.5Confident146 Ų146102 Ų10278%0.78152%0.524SS*.SBendtrans-87.7-13.3175.2-155.724.3000111.9D107 S112D107-D110 PolarHBondContact O-N 3.09Å; D110-S112 PolarHBondContact O-N 3.29Å; D110-S112 VanDerWaalsContact O-N 3.11Å
111D56.8Low70.9Confident91 Ų91106 Ų10649%0.48754%0.539SS..SBendtrans-77.895.2173-75-30.1000109.8D113D111-D113 PolarHBondContact O-N 2.89Å
112S51.1Low69.1Low102 Ų102111.4 Ų111.471%0.71357%0.567SS**  trans-58.3116.9169.959.70000111.4D110 E114D110-S112 PolarHBondContact O-N 3.29Å; D110-S112 VanDerWaalsContact O-N 3.11Å; S112-E114 VanDerWaalsContact C-N 3.33Å; S112-E114 PolarHBondContact O-N 2.85Å
113D48.7Very low67.7Low136 Ų136105.7 Ų105.773%0.72755%0.548SS*.SBendtrans48.410.6150.7-80.2-9000122.6D111D111-D113 PolarHBondContact O-N 2.89Å
114E49.6Very low66.2Low179 Ų179103.3 Ų103.384%0.83654%0.535SS*.  trans-105.4-14.6-178.7-77.3-170.2166.700117.3S112S112-E114 VanDerWaalsContact C-N 3.33Å; S112-E114 PolarHBondContact O-N 2.85Å
115E48.9Very low64.6Low118 Ų118107 Ų10755%0.55155%0.552SS**  trans-10836.6-173.2-69-151.2166.100116.3T117 N118E115-T117 PolarHBondContact O-N 2.93Å; E115-T117 VanDerWaalsContact O-N 3.12Å; E115-N118 PolarHBondContact OE2-ND2 3.02Å; E115-N118 VanDerWaalsContact OE2-ND2 3.16Å
116L47.5Very low63.3Low138 Ų138109.3 Ų109.372%0.72357%0.567SS**THydrogen-bonded Turntrans-73.18.4173.3-73.9173.4000114.4
117T54.4Low62.2Low84 Ų84109 Ų10952%0.51557%0.571SS.*THydrogen-bonded Turntrans-97.1-10.5-172.850.40000115.1E115 Q121E115-T117 PolarHBondContact O-N 2.93Å; E115-T117 VanDerWaalsContact O-N 3.12Å; T117-Q121 PolarHBondContact O-OE1 2.83Å
118N60.5Low60.8Low66 Ų66108.1 Ų108.135%0.35357%0.566SS.*Hα-helixtrans-89.3-20.7-158.5-68.36.8000115.1E115 L122E115-N118 PolarHBondContact OE2-ND2 3.02Å; E115-N118 VanDerWaalsContact OE2-ND2 3.16Å; N118-L122 PolarHBondContact O-N 2.91Å
119F58.1Low59.4Low102 Ų102114.9 Ų114.945%0.44760%0.6SS.*Hα-helixtrans-76-44.2-180-172.6-102.2000112.3Q121 L122 S123F119-Q121 VanDerWaalsContact C-N 3.3Å; F119-Q121 PolarHBondContact O-N 3.11Å; F119-L122 PolarHBondContact O-N 2.87Å; F119-S123 PolarHBondContact O-N 2.86Å; F119-S123 VanDerWaalsContact O-N 3.1Å; F119-S123 PolarHBondContact O-OG 2.99Å
120D60.7Low58Low113 Ų113118.2 Ų118.260%0.60461%0.61SS**Hα-helixtrans-68.7-29.6176.4-74.5-16.8000112.2S123 N124D120-S123 WeakPolarHBondContact CA-OG 3.18Å; D120-S123 PolarHBondContact O-OG 3.18Å; D120-S123 VanDerWaalsContact O-OG 3.06Å; D120-N124 WeakPolarHBondContact O-CB 3.13Å; D120-N124 PolarHBondContact O-N 3.16Å; D120-N124 PolarHBondContact O-ND2 3.41Å; D120-N124 PolarHBondContact O-OD1 3.36Å
121Q62.6Low57.2Low129 Ų129121 Ų12160%0.60361%0.609SS**Hα-helixtrans-68.9-39.5173.3-105.1174-49.300112.5T117 F119 M125T117-Q121 PolarHBondContact O-OE1 2.83Å; F119-Q121 VanDerWaalsContact C-N 3.3Å; F119-Q121 PolarHBondContact O-N 3.11Å; Q121-M125 WeakPolarHBondContact O-CB 3.27Å; Q121-M125 PolarHBondContact O-N 3.32Å
122L60.9Low56.9Low124 Ų124124.9 Ų124.965%0.64962%0.624SS**Hα-helixtrans-71.6-36.8178.9-97.6161.6000112.7N118 F119 M126N118-L122 PolarHBondContact O-N 2.91Å; F119-L122 PolarHBondContact O-N 2.87Å; L122-M126 PolarHBondContact O-N 3.46Å
123S68.2Low56.8Low45 Ų45127.4 Ų127.432%0.31563%0.63SS.*Hα-helixtrans-68.7-44.6173.762.30000111.5F119 D120 M125 M126 D127F119-S123 PolarHBondContact O-N 2.86Å; F119-S123 VanDerWaalsContact O-N 3.1Å; F119-S123 PolarHBondContact O-OG 2.99Å; D120-S123 WeakPolarHBondContact CA-OG 3.18Å; D120-S123 PolarHBondContact O-OG 3.18Å; D120-S123 VanDerWaalsContact O-OG 3.06Å; S123-M125 VanDerWaalsContact C-N 3.32Å; S123-M125 PolarHBondContact O-N 3.39Å; S123-M126 PolarHBondContact O-N 2.81Å; S123-M126 VanDerWaalsContact O-N 3.13Å; S123-D127 PolarHBondContact O-N 2.92Å
124N63.7Low56.8Low96 Ų96128.9 Ų128.951%0.51364%0.638SS.*Hα-helixtrans-64.8-33.9179.2-72.7-1.4000112.8D120 M126 D127 N128D120-N124 WeakPolarHBondContact O-CB 3.13Å; D120-N124 PolarHBondContact O-N 3.16Å; D120-N124 PolarHBondContact O-ND2 3.41Å; D120-N124 PolarHBondContact O-OD1 3.36Å; N124-M126 VanDerWaalsContact C-N 3.28Å; N124-M126 PolarHBondContact O-N 2.98Å; N124-D127 PolarHBondContact O-N 3.03Å; N124-N128 WeakPolarHBondContact O-CB 3.44Å; N124-N128 PolarHBondContact O-N 2.72Å
125M61.9Low56.3Low146 Ų146123.4 Ų123.472%0.71963%0.629SS**Hα-helixtrans-70.2-27.1176.9-152.6174-165.200112.3Q121 S123Q121-M125 WeakPolarHBondContact O-CB 3.27Å; Q121-M125 PolarHBondContact O-N 3.32Å; S123-M125 VanDerWaalsContact C-N 3.32Å; S123-M125 PolarHBondContact O-N 3.39Å
126M63.4Low56.2Low125 Ų125125 Ų12562%0.61664%0.642SS**Hα-helixtrans-81.3-32.6176.1-134.3175.8-17300112.4K66 L122 S123 N124K66-M126 HydrophobicContact CD-CE 4.32Å; L122-M126 PolarHBondContact O-N 3.46Å; S123-M126 PolarHBondContact O-N 2.81Å; S123-M126 VanDerWaalsContact O-N 3.13Å; N124-M126 VanDerWaalsContact C-N 3.28Å; N124-M126 PolarHBondContact O-N 2.98Å
127D64.3Low55.7Low104 Ų104125.6 Ų125.656%0.55665%0.646SS**Hα-helixtrans-76.4-33.8176.1-86.1-15.8000113S123 N124 K130S123-D127 PolarHBondContact O-N 2.92Å; N124-D127 PolarHBondContact O-N 3.03Å; D127-K130 PolarHBondContact O-N 2.87Å
128N56.9Low55Low97 Ų97126.2 Ų126.252%0.51965%0.646SS.*Hα-helixtrans-68.3-34.5176-90.525.1000112.9N124 K130 R131N124-N128 WeakPolarHBondContact O-CB 3.44Å; N124-N128 PolarHBondContact O-N 2.72Å; N128-K130 PolarHBondContact O-N 3.48Å; N128-R131 PolarHBondContact O-N 3.09Å; N128-R131 VanDerWaalsContact O-N 3.14Å
129M56.3Low54Low161 Ų161132 Ų13279%0.79366%0.664SS**THydrogen-bonded Turntrans-69.3-13.7177.9-161.4177.4-80.700112.8
130K53.3Low53.1Low181 Ų181133.3 Ų133.379%0.78768%0.681SS**THydrogen-bonded Turntrans-92.9-2.4176.3-156.9175.4178.61780113.2D127 N128D127-K130 PolarHBondContact O-N 2.87Å; N128-K130 PolarHBondContact O-N 3.48Å
131R53Low52.4Low204 Ų204134.6 Ų134.677%0.7769%0.687SS**SBendtrans-104.9-7.6-177.3-79.5-176.9165.7178.4-2114.8N128N128-R131 PolarHBondContact O-N 3.09Å; N128-R131 VanDerWaalsContact O-N 3.14Å
132E51.2Low51.6Low172 Ų172136 Ų13680%0.80470%0.699SS**SBendtrans-101.220.4-173.2-64.8-174.7168.500114.5
133D49.1Very low50.9Low155 Ų155138 Ų13883%0.82971%0.705SS**SBendtrans-11523.3177.1-168.649000113.4
134D48.9Very low49.9Very low167 Ų167143.8 Ų143.889%0.89373%0.733SS**  trans-150.384.3175.4-123.9-21000110.1
135G39.5Very low49.2Very low64 Ų64145 Ų14566%0.6674%0.744SS**  trans-168.387.2-177.100000112.7D137G135-D137 VanDerWaalsContact O-OD1 3.1Å
136N45.7Very low48.4Very low151 Ų151147.1 Ų147.181%0.80775%0.749SS**  trans-53.5120.8166.716497.9000113.7
137D37.1Very low47.7Very low152 Ų152149.2 Ų149.281%0.81376%0.763SS**  trans-134.385.7172.8-61.132.2000109.6G135G135-D137 VanDerWaalsContact O-OD1 3.1Å
138D39.9Very low47.1Very low96 Ų96148.5 Ų148.551%0.51377%0.766SS.*  trans-69.3158.9161.2-174.915.3000110
139Y39.9Very low46.7Very low188 Ų188150.9 Ų150.974%0.73778%0.779SS**  trans78.7129177.8-44-65.8000115.3
140T39.2Very low46.6Very low129 Ų129149.6 Ų149.679%0.79178%0.775SS**  cis-164.7146.421.3160000110.3
141D45.7Very low46.8Very low140 Ų140149.1 Ų149.175%0.74978%0.781SS**  trans-46.9123.5156.6-174.839.9000112.4
142D45.5Very low47.1Very low159 Ų159147.7 Ų147.785%0.8578%0.783SS**  trans-160.3109.4147.4-100-39.1000108.2
143E46.6Very low48.1Very low166 Ų166147.8 Ų147.878%0.77679%0.786SS**  trans-60.6130.7168.1-61.6-171.4156.900110
144D47.7Very low49.3Very low166 Ų166146.2 Ų146.289%0.88878%0.784SS**  trans-145.2108.1147.4-99.3-34.5000109.8
145T49Very low49.8Very low122 Ų122146.3 Ų146.375%0.74878%0.784SS**  trans-61.4130.2170.949.50000111.5
146F43.6Very low50.8Low191 Ų191151.5 Ų151.584%0.83880%0.796SS**  trans-141.384.1151.8-140.2-91.6000109.6
147D49.3Very low51.6Low169 Ų169157.3 Ų157.390%0.90482%0.818SS**  trans-68.6120.4153.1-108.3-17.9000107
148S51.1Low52.3Low88 Ų88157.6 Ų157.662%0.61582%0.819SS**  trans-161.992.3157.3-167.20000110.7
149D49.5Very low53Low147 Ų147160.8 Ų160.879%0.78684%0.835SS**  trans37.7117.1134.5-73.5-22.1000120.6
150D53.3Low53.7Low135 Ų135159.3 Ų159.372%0.72284%0.84SS**  63.793.5111.5-146.821.8000117.8
151D58.8Low54.6Low170 Ų170161.1 Ų161.191%0.90984%0.843SS**  trans-117.299155.3-88.9-41.3000109.3
152E58.8Low55.1Low175 Ų175162.4 Ų162.482%0.81885%0.849SS**PPolyproline II helixtrans-55126.4177.6-156.4169.9-162.800112
153M72.5Confident55.8Low174 Ų174162.6 Ų162.686%0.85785%0.849SS**PPolyproline II helixtrans-68.4134174.7-72.3-173.3-71.600110.5
154P72.9Confident56.4Low121 Ų121162.4 Ų162.479%0.78685%0.854SS**PPolyproline II helixtrans-73.4138.817928.6-33.2000112.2
155D59.8Low57.1Low169 Ų169162.1 Ų162.190%0.90485%0.851SS**PPolyproline II helixtrans-67.2137.6172.7-86.2-28.7000111.7
156L60.7Low57.8Low173 Ų173165.4 Ų165.491%0.90686%0.86SS**PPolyproline II helixtrans-86.1122.5175.6-73.7159.9000110
157E63Low59.1Low273 Ų273163.1 Ų163.1100%1.27686%0.862SS**  trans-70.40162.3-80.8-170.7156.200112.5

Retrieved 157 of 157 residues in 176 ms (Link to these results)

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