A0A077ZDQ3_TRITR Loading...

Peptidyl-prolyl cis-trans isomerase

PPIases accelerate the folding of proteins. It prefers amino acid residues with hydrophobic side chains like leucine and phenylalanine in the P1 position of the peptides substrates.

AlphaFold DB , UniProt , Accession A0A077ZDQ3, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 93 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
1M52.5Low81.9Confident236 Ų23643.8 Ų43.8100%1.16324%0.237SC*.  0128.70-68.1175.7-179.100107.2K3M1-K3 PolarHBondContact O-N 2.73Å
2A60Low82.5Confident71 Ų7140.5 Ų40.559%0.58722%0.219SC*.  trans-69.1119.7178.300000108.1T4A2-T4 PolarHBondContact O-N 3.39Å
3K80.3Confident82.8Confident102 Ų10250.4 Ų50.444%0.44326%0.259SS..  trans-69.9125.3177.7-63.4-178175.4178.40108.6M1 Q55 F67 N93M1-K3 PolarHBondContact O-N 2.73Å; K3-Q55 PolarHBondContact O-N 3.18Å; K3-F67 HydrophobicContact CB-CD1 3.96Å; K3-F67 HydrophobicContact CB-CE1 3.4Å; K3-F67 VanDerWaalsContact CB-CE1 3.4Å; K3-F67 HydrophobicContact CB-CZ 4.17Å; K3-F67 HydrophobicContact CD-CD1 4.21Å; K3-F67 HydrophobicContact CD-CE1 4.49Å; K3-F67 WeakPolarHBondContact O-CZ 3.32Å; K3-N93 CarbonylContact C-O 3.52Å; K3-N93 WeakPolarHBondContact CA-O 3.18Å
4T88.3Confident83.3Confident17 Ų1755.5 Ų55.510%0.10428%0.281CS..EExtended strand (participates in β ladder)trans-104.2149.2174.258.10000109.3A2 E52 F53 R54 R92 N93A2-T4 PolarHBondContact O-N 3.39Å; T4-E52 WeakPolarHBondContact CB-OE1 3.42Å; T4-E52 HydrophobicContact CG2-CG 4.36Å; T4-E52 PolarHBondContact OG1-OE1 2.85Å; T4-F53 WeakPolarHBondContact CA-O 3.36Å; T4-R54 HydrophobicContact CG2-CG 3.77Å; T4-R92 CarbonylContact O-C 3.44Å; T4-R92 WeakPolarHBondContact O-CA 3.17Å; T4-N93 PolarHBondContact N-O 2.94Å; T4-N93 PolarHBondContact O-N 3.05Å; T4-N93 VanDerWaalsContact O-O 3.13Å
5A88.9Confident83.6Confident0 Ų058.2 Ų58.20%029%0.292CS..EExtended strand (participates in β ladder)trans-144.2144.3173.500000109F53 V66 F67 Y91 R92A5-F53 HydrophobicContact CB-CE2 4.23Å; A5-F53 HydrophobicContact CB-CZ 4.29Å; A5-F53 PolarHBondContact N-O 2.92Å; A5-F53 WeakPolarHBondContact O-CD1 3.4Å; A5-F53 WeakPolarHBondContact O-CE1 3.34Å; A5-F53 PolarHBondContact O-N 2.98Å; A5-V66 HydrophobicContact CB-CG1 3.4Å; A5-F67 HydrophobicContact CB-CE1 4.02Å; A5-F67 HydrophobicContact CB-CE2 4.49Å; A5-F67 HydrophobicContact CB-CZ 3.81Å; A5-Y91 VanDerWaalsContact CA-O 3.3Å; A5-Y91 WeakPolarHBondContact CA-O 3.42Å; A5-R92 HydrophobicContact CB-CG 4.4Å
6A88.6Confident84.1Confident7 Ų765.4 Ų65.46%0.05832%0.321CS..EExtended strand (participates in β ladder)trans-105.2131.8163.400000108.6G51 L90 Y91A6-G51 WeakPolarHBondContact CA-O 3.49Å; A6-L90 HydrophobicContact CB-CB 4.45Å; A6-L90 PolarHBondContact O-N 3.04Å; A6-Y91 HydrophobicContact CB-CD1 3.48Å; A6-Y91 VanDerWaalsContact CB-CD1 3.48Å; A6-Y91 HydrophobicContact CB-CE1 3.25Å; A6-Y91 HydrophobicContact CB-CG 4.5Å; A6-Y91 PolarHBondContact N-O 3.24Å; A6-Y91 PolarHBondContact O-N 3.11Å
7A88.8Confident84.4Confident0 Ų064.6 Ų64.60%032%0.318CS..EExtended strand (participates in β ladder)trans-140.6148177.400000110.7L50 F53 F62 V66 I87 K88 V89A7-L50 WeakPolarHBondContact O-CB 3.39Å; A7-L50 PolarHBondContact O-N 2.95Å; A7-F53 HydrophobicContact CB-CE1 3.75Å; A7-F53 HydrophobicContact CB-CZ 3.66Å; A7-F62 HydrophobicContact CB-CZ 4.35Å; A7-V66 HydrophobicContact CB-CG2 4.1Å; A7-I87 HydrophobicContact CB-CG2 4.2Å; A7-K88 CarbonylContact C-O 3.44Å; A7-K88 VanDerWaalsContact CA-O 3.29Å; A7-K88 WeakPolarHBondContact CA-O 3.29Å; A7-V89 HydrophobicContact CB-CG2 4.5Å
8L88.6Confident84.7Confident21 Ų2161 Ų6111%0.1130%0.3CS..EExtended strand (participates in β ladder)trans-91.8144166.2-52.6176.5000108.2F31 G48 D49 I87 K88 L90L8-F31 HydrophobicContact CB-CD1 3.65Å; L8-F31 HydrophobicContact CB-CE1 3.44Å; L8-F31 VanDerWaalsContact CB-CE1 3.44Å; L8-F31 HydrophobicContact CB-CZ 4.38Å; L8-F31 HydrophobicContact CD1-CB 4.46Å; L8-F31 HydrophobicContact CD1-CD1 3.8Å; L8-F31 HydrophobicContact CD1-CE1 4.46Å; L8-F31 HydrophobicContact CD1-CG 4.38Å; L8-F31 HydrophobicContact CG-CD1 4.39Å; L8-G48 CarbonylContact C-O 3.59Å; L8-G48 WeakPolarHBondContact CA-O 3.43Å; L8-D49 HydrophobicContact CD2-CB 3.53Å; L8-I87 CarbonylContact O-C 3.59Å; L8-I87 WeakPolarHBondContact O-CA 3Å; L8-K88 HydrophobicContact CB-CB 4.44Å; L8-K88 PolarHBondContact N-O 2.83Å; L8-K88 PolarHBondContact O-N 3.05Å; L8-L90 HydrophobicContact CD1-CD1 4.34Å; L8-L90 HydrophobicContact CD1-CD2 4.05Å; L8-L90 HydrophobicContact CD1-CG 4.39Å; L8-L90 HydrophobicContact CD2-CD1 3.84Å; L8-L90 HydrophobicContact CG-CD1 3.85Å; L8-L90 HydrophobicContact CG-CD2 4.23Å; L8-L90 HydrophobicContact CG-CG 4.01Å
9H88.3Confident84.9Confident9 Ų961.9 Ų61.94%0.04231%0.306CS..EExtended strand (participates in β ladder)trans-133.3150.4168.789.3145.5000113.3S43 G48 L50 F62 H85 I86H9-S43 PolarHBondContact CD2-OG 3.12Å; H9-S43 PolarHBondContact NE2-OG 2.87Å; H9-G48 PolarHBondContact N-O 2.79Å; H9-G48 WeakPolarHBondContact O-CA 3.05Å; H9-L50 HydrophobicContact CB-CD1 3.79Å; H9-F62 HydrophobicContact CB-CE2 3.68Å; H9-F62 HydrophobicContact CB-CZ 4.12Å; H9-H85 AromaticContact ND1-ND1 3.65Å; H9-I86 CarbonylContact C-O 3.51Å; H9-I86 WeakPolarHBondContact CA-O 3.31Å
10I88.8Confident85.3Confident0 Ų062.9 Ų62.90%031%0.312CS..EExtended strand (participates in β ladder)trans-122.8114.6172.3-57.8175000107.2V12 L21 I25 F31 L34 A35 H85 I86I10-V12 HydrophobicContact CG2-CG1 3.93Å; I10-L21 HydrophobicContact CG2-CD1 3.85Å; I10-I25 HydrophobicContact CD1-CD1 4.5Å; I10-F31 HydrophobicContact CB-CZ 4.43Å; I10-F31 HydrophobicContact CD1-CD1 3.86Å; I10-F31 HydrophobicContact CD1-CD2 4.2Å; I10-F31 HydrophobicContact CD1-CE1 3.61Å; I10-F31 HydrophobicContact CD1-CE2 3.94Å; I10-F31 HydrophobicContact CD1-CG 4.16Å; I10-F31 HydrophobicContact CD1-CZ 3.64Å; I10-F31 HydrophobicContact CG1-CD1 4.07Å; I10-F31 HydrophobicContact CG1-CE1 3.41Å; I10-F31 VanDerWaalsContact CG1-CE1 3.41Å; I10-F31 HydrophobicContact CG1-CE2 4.37Å; I10-F31 HydrophobicContact CG1-CZ 3.58Å; I10-L34 HydrophobicContact CD1-CB 4.09Å; I10-A35 HydrophobicContact CD1-CB 3.88Å; I10-A35 HydrophobicContact CG1-CB 3.54Å; I10-H85 CarbonylContact O-C 3.58Å; I10-H85 VanDerWaalsContact O-CA 3.29Å; I10-H85 WeakPolarHBondContact O-CA 3.48Å; I10-I86 HydrophobicContact CB-CB 4.29Å; I10-I86 PolarHBondContact N-O 3.45Å; I10-I86 PolarHBondContact O-N 3.25Å
11L88Confident85.5Confident19 Ų1959.9 Ų59.910%0.09930%0.298CS..EExtended strand (participates in β ladder)trans-91.2124.2169.9178.680.8000108.5S39 I40 C41 F82 Y84 H85L11-S39 VanDerWaalsContact O-CA 3.31Å; L11-S39 WeakPolarHBondContact O-CA 3.44Å; L11-I40 HydrophobicContact CB-CG1 4.18Å; L11-I40 HydrophobicContact CD2-CB 4.41Å; L11-I40 HydrophobicContact CD2-CD1 3.67Å; L11-I40 HydrophobicContact CD2-CG1 3.69Å; L11-I40 HydrophobicContact CG-CD1 3.75Å; L11-I40 HydrophobicContact CG-CG1 3.74Å; L11-I40 WeakPolarHBondContact O-CG1 3.49Å; L11-I40 PolarHBondContact O-N 2.86Å; L11-C41 HydrophobicContact CB-CB 4.17Å; L11-C41 HydrophobicContact CD2-CB 4.28Å; L11-F82 HydrophobicContact CD1-CB 3.78Å; L11-F82 HydrophobicContact CD2-CB 4.44Å; L11-Y84 WeakPolarHBondContact CA-O 3.39Å; L11-H85 WeakPolarHBondContact CD1-CE1 3.3Å; L11-H85 WeakPolarHBondContact CD1-NE2 3.42Å
12V89.1Confident87.2Confident4 Ų449.4 Ų49.42%0.02425%0.246CC..EExtended strand (participates in β ladder)trans-130.5148.1171.3-71.40000110.1I10 L17 A18 L21 H38 Y84I10-V12 HydrophobicContact CG2-CG1 3.93Å; V12-L17 HydrophobicContact CB-CD2 4.22Å; V12-L17 HydrophobicContact CG1-CD2 3.61Å; V12-A18 HydrophobicContact CG2-CB 3.41Å; V12-A18 VanDerWaalsContact CG2-CB 3.41Å; V12-L21 HydrophobicContact CG1-CD1 3.9Å; V12-H38 HydrophobicContact CG1-CB 3.97Å; V12-Y84 PolarHBondContact N-O 3.31Å; V12-Y84 PolarHBondContact O-N 3Å
13K86.8Confident88.7Confident169 Ų16951.9 Ų51.974%0.73525%0.246SC*.SBendtrans-73.6-35.7178.1-97176.1-178.2-1730112.5I40K13-I40 HydrophobicContact CB-CD1 4.32Å; K13-I40 HydrophobicContact CG-CD1 3.78Å
14E88.8Confident89.1Confident122 Ų12250.1 Ų50.157%0.5724%0.239SC*.  trans-97.4130.4-174-69.1-176.9-168.600111.8K16 L17 A18E14-K16 VanDerWaalsContact C-N 3.27Å; E14-K16 PolarHBondContact O-N 3.3Å; E14-L17 HydrophobicContact CB-CB 3.9Å; E14-L17 PolarHBondContact O-N 3.02Å; E14-A18 PolarHBondContact O-N 2.86Å
15E88.6Confident89.1Confident96 Ų9650 Ų5045%0.44924%0.237SC..Hα-helixtrans-56.6-44.9172.5-171.3167.7172.900111.8L17 A18 L19 Y84E15-L17 PolarHBondContact O-N 3.4Å; E15-A18 CarbonylContact O-C 3.55Å; E15-A18 WeakPolarHBondContact O-CA 3.19Å; E15-A18 VanDerWaalsContact O-CB 3.3Å; E15-A18 WeakPolarHBondContact O-CB 3.48Å; E15-A18 PolarHBondContact O-N 3.26Å; E15-L19 HydrophobicContact CG-CD1 4.15Å; E15-L19 PolarHBondContact O-N 2.79Å; E15-Y84 HydrophobicContact CB-CD1 4.19Å; E15-Y84 HydrophobicContact CB-CD2 4Å; E15-Y84 HydrophobicContact CB-CE1 3.68Å; E15-Y84 HydrophobicContact CB-CE2 3.52Å; E15-Y84 HydrophobicContact CB-CG 4.32Å; E15-Y84 HydrophobicContact CG-CD1 3.99Å; E15-Y84 HydrophobicContact CG-CE1 3.41Å; E15-Y84 VanDerWaalsContact CG-CE1 3.41Å; E15-Y84 HydrophobicContact CG-CE2 4.24Å; E15-Y84 PolarHBondContact OE2-OH 3.41Å
16K90.5Very high88.9Confident173 Ų17357.1 Ų57.175%0.75227%0.269SS*.Hα-helixtrans-60.2-40.5-176.5-148.4177-171.6178.60110.9E14 L19 D20E14-K16 VanDerWaalsContact C-N 3.27Å; E14-K16 PolarHBondContact O-N 3.3Å; K16-L19 PolarHBondContact O-N 2.87Å; K16-D20 WeakPolarHBondContact O-CB 3.45Å; K16-D20 PolarHBondContact O-N 3.21Å
17L89Confident88.9Confident52 Ų5263.7 Ų63.727%0.27230%0.303SS..Hα-helixtrans-69.5-38.3176-152.1147.8000110.6V12 E14 E15 D20 L21 H38V12-L17 HydrophobicContact CB-CD2 4.22Å; V12-L17 HydrophobicContact CG1-CD2 3.61Å; E14-L17 HydrophobicContact CB-CB 3.9Å; E14-L17 PolarHBondContact O-N 3.02Å; E15-L17 PolarHBondContact O-N 3.4Å; L17-D20 PolarHBondContact O-N 3.27Å; L17-L21 HydrophobicContact CD2-CD1 3.75Å; L17-L21 HydrophobicContact CD2-CG 4Å; L17-L21 WeakPolarHBondContact O-CB 3.19Å; L17-L21 WeakPolarHBondContact O-CG 3.18Å; L17-L21 PolarHBondContact O-N 2.72Å; L17-H38 HydrophobicContact CD2-CB 3.91Å; L17-H38 WeakPolarHBondContact CD2-ND1 2.88Å
18A90Very high88.8Confident0 Ų066.9 Ų66.90%034%0.336CS..Hα-helixtrans-63.1-42.2174.800000112.6V12 E14 E15 L22 P77 Y84 I86V12-A18 HydrophobicContact CG2-CB 3.41Å; V12-A18 VanDerWaalsContact CG2-CB 3.41Å; E14-A18 PolarHBondContact O-N 2.86Å; E15-A18 CarbonylContact O-C 3.55Å; E15-A18 WeakPolarHBondContact O-CA 3.19Å; E15-A18 VanDerWaalsContact O-CB 3.3Å; E15-A18 WeakPolarHBondContact O-CB 3.48Å; E15-A18 PolarHBondContact O-N 3.26Å; A18-L22 WeakPolarHBondContact O-CB 3.3Å; A18-L22 PolarHBondContact O-N 3.03Å; A18-P77 HydrophobicContact CB-CB 3.5Å; A18-P77 VanDerWaalsContact CB-CB 3.5Å; A18-P77 HydrophobicContact CB-CG 4.13Å; A18-Y84 HydrophobicContact CB-CG 4.28Å; A18-I86 HydrophobicContact CB-CD1 4.43Å; A18-I86 HydrophobicContact CB-CG1 4.42Å; A18-I86 WeakPolarHBondContact O-CD1 3.18Å
19L89.8Confident88.7Confident79 Ų7967.7 Ų67.741%0.41435%0.345SS..Hα-helixtrans-64.2-47.1175.9-77.4170.1000111.7E15 K16 L21 L22 E23 P77E15-L19 HydrophobicContact CG-CD1 4.15Å; E15-L19 PolarHBondContact O-N 2.79Å; K16-L19 PolarHBondContact O-N 2.87Å; L19-L21 VanDerWaalsContact C-N 3.32Å; L19-L21 PolarHBondContact O-N 2.8Å; L19-L22 WeakPolarHBondContact O-CB 3.37Å; L19-L22 PolarHBondContact O-N 3.5Å; L19-L22 VanDerWaalsContact O-N 3.08Å; L19-E23 PolarHBondContact O-N 3.33Å; L19-P77 HydrophobicContact CD2-CG 4.12Å; L19-P77 HydrophobicContact CG-CG 4.29Å
20D91.6Very high88.6Confident80 Ų8071.6 Ų71.643%0.42837%0.367SS..Hα-helixtrans-60.7-42.7178.3-172.957.2000111.4K16 L17 L22 E23 Q24K16-D20 WeakPolarHBondContact O-CB 3.45Å; K16-D20 PolarHBondContact O-N 3.21Å; L17-D20 PolarHBondContact O-N 3.27Å; D20-L22 VanDerWaalsContact C-N 3.35Å; D20-L22 PolarHBondContact O-N 3.24Å; D20-E23 PolarHBondContact O-N 2.77Å; D20-Q24 VanDerWaalsContact O-CG 3.31Å; D20-Q24 WeakPolarHBondContact O-CG 3.37Å; D20-Q24 PolarHBondContact O-N 2.94Å; D20-Q24 PolarHBondContact OD2-NE2 2.67Å
21L89.9Confident88.5Confident0 Ų071.9 Ų71.90%037%0.368CS..Hα-helixtrans-60.9-43.6172.7-72.2-178000112.2I10 V12 L17 L19 E23 Q24 I25 L34 H38 I86I10-L21 HydrophobicContact CG2-CD1 3.85Å; V12-L21 HydrophobicContact CG1-CD1 3.9Å; L17-L21 HydrophobicContact CD2-CD1 3.75Å; L17-L21 HydrophobicContact CD2-CG 4Å; L17-L21 WeakPolarHBondContact O-CB 3.19Å; L17-L21 WeakPolarHBondContact O-CG 3.18Å; L17-L21 PolarHBondContact O-N 2.72Å; L19-L21 VanDerWaalsContact C-N 3.32Å; L19-L21 PolarHBondContact O-N 2.8Å; L21-E23 VanDerWaalsContact C-N 3.32Å; L21-E23 PolarHBondContact O-N 3.47Å; L21-Q24 PolarHBondContact O-N 3.47Å; L21-I25 VanDerWaalsContact O-CD1 3.25Å; L21-I25 WeakPolarHBondContact O-CD1 3.48Å; L21-I25 WeakPolarHBondContact O-CG1 3.47Å; L21-I25 PolarHBondContact O-N 3.17Å; L21-L34 HydrophobicContact CD2-CB 3.83Å; L21-L34 HydrophobicContact CD2-CD1 3.94Å; L21-L34 HydrophobicContact CD2-CD2 3.58Å; L21-L34 HydrophobicContact CD2-CG 3.95Å; L21-H38 HydrophobicContact CD1-CB 3.86Å; L21-I86 HydrophobicContact CB-CD1 3.53Å; L21-I86 HydrophobicContact CD1-CD1 4.16Å
22L88.4Confident88.4Confident16 Ų1671.8 Ų71.88%0.08437%0.371CS..Hα-helixtrans-60.6-43.5178.2-157.894.7000111.2A18 L19 D20 I25 K26 G76 I86A18-L22 WeakPolarHBondContact O-CB 3.3Å; A18-L22 PolarHBondContact O-N 3.03Å; L19-L22 WeakPolarHBondContact O-CB 3.37Å; L19-L22 PolarHBondContact O-N 3.5Å; L19-L22 VanDerWaalsContact O-N 3.08Å; D20-L22 VanDerWaalsContact C-N 3.35Å; D20-L22 PolarHBondContact O-N 3.24Å; L22-I25 PolarHBondContact O-N 2.97Å; L22-K26 WeakPolarHBondContact O-CG 3.25Å; L22-K26 PolarHBondContact O-N 2.92Å; L22-G76 WeakPolarHBondContact CD1-O 3.18Å; L22-G76 WeakPolarHBondContact CD2-O 3.34Å; L22-I86 HydrophobicContact CD1-CG2 3.7Å
23E90.5Very high88.3Confident124 Ų12478.8 Ų78.858%0.57940%0.402SS*.Hα-helixtrans-63.2-45.5174.8-76.5-169.4160.100111.9L19 D20 L21 I25 K26 N27L19-E23 PolarHBondContact O-N 3.33Å; D20-E23 PolarHBondContact O-N 2.77Å; L21-E23 VanDerWaalsContact C-N 3.32Å; L21-E23 PolarHBondContact O-N 3.47Å; E23-I25 VanDerWaalsContact C-N 3.32Å; E23-I25 PolarHBondContact O-N 2.8Å; E23-K26 WeakPolarHBondContact O-CB 3.47Å; E23-K26 PolarHBondContact O-N 3.32Å; E23-N27 WeakPolarHBondContact O-CB 3.29Å; E23-N27 PolarHBondContact O-N 2.81Å; E23-N27 PolarHBondContact O-ND2 2.89Å
24Q90Very high88.3Confident64 Ų6471.4 Ų71.430%0.29937%0.37SS..Hα-helixtrans-58.9-44.7175.9-72.9-178.149.200111.3D20 L21 K26 N27 G28 A29 L34D20-Q24 VanDerWaalsContact O-CG 3.31Å; D20-Q24 WeakPolarHBondContact O-CG 3.37Å; D20-Q24 PolarHBondContact O-N 2.94Å; D20-Q24 PolarHBondContact OD2-NE2 2.67Å; L21-Q24 PolarHBondContact O-N 3.47Å; Q24-K26 VanDerWaalsContact C-N 3.33Å; Q24-K26 PolarHBondContact O-N 3.4Å; Q24-N27 CarbonylContact O-C 3.52Å; Q24-N27 WeakPolarHBondContact O-CA 3.12Å; Q24-N27 WeakPolarHBondContact O-CB 3.41Å; Q24-N27 PolarHBondContact O-N 2.87Å; Q24-N27 VanDerWaalsContact O-N 3.12Å; Q24-G28 PolarHBondContact O-N 3.46Å; Q24-A29 VanDerWaalsContact C-CB 3.44Å; Q24-A29 HydrophobicContact CB-CB 3.82Å; Q24-A29 WeakPolarHBondContact O-CB 3.31Å; Q24-A29 PolarHBondContact O-N 3.42Å; Q24-L34 HydrophobicContact CB-CD1 4.04Å
25I88.3Confident88.2Confident14 Ų1465.6 Ų65.67%0.07234%0.343CS..Hα-helixtrans-63-41.8177.6-62.4154.5000110.3I10 L21 L22 E23 N27 G28 F31 L34 P74 I86I10-I25 HydrophobicContact CD1-CD1 4.5Å; L21-I25 VanDerWaalsContact O-CD1 3.25Å; L21-I25 WeakPolarHBondContact O-CD1 3.48Å; L21-I25 WeakPolarHBondContact O-CG1 3.47Å; L21-I25 PolarHBondContact O-N 3.17Å; L22-I25 PolarHBondContact O-N 2.97Å; E23-I25 VanDerWaalsContact C-N 3.32Å; E23-I25 PolarHBondContact O-N 2.8Å; I25-N27 VanDerWaalsContact C-N 3.25Å; I25-N27 PolarHBondContact O-N 3.29Å; I25-G28 PolarHBondContact O-N 3.47Å; I25-F31 HydrophobicContact CD1-CD2 3.26Å; I25-F31 HydrophobicContact CD1-CE2 3.47Å; I25-F31 VanDerWaalsContact CD1-CE2 3.47Å; I25-F31 HydrophobicContact CD1-CG 4.3Å; I25-F31 HydrophobicContact CG1-CD2 3.84Å; I25-F31 HydrophobicContact CG2-CD2 4.12Å; I25-L34 HydrophobicContact CD1-CD1 4.34Å; I25-L34 HydrophobicContact CG1-CD1 3.62Å; I25-P74 HydrophobicContact CG2-CB 3.88Å; I25-P74 HydrophobicContact CG2-CG 3.69Å; I25-I86 HydrophobicContact CD1-CD1 4.49Å; I25-I86 HydrophobicContact CD1-CG2 4.26Å
26K84.7Confident88.1Confident151 Ų15167.6 Ų67.666%0.65735%0.35SS*.Hα-helixtrans-61.9-34174.4-77-179.8178.4-1770112.4L22 E23 Q24 G28L22-K26 WeakPolarHBondContact O-CG 3.25Å; L22-K26 PolarHBondContact O-N 2.92Å; E23-K26 WeakPolarHBondContact O-CB 3.47Å; E23-K26 PolarHBondContact O-N 3.32Å; Q24-K26 VanDerWaalsContact C-N 3.33Å; Q24-K26 PolarHBondContact O-N 3.4Å; K26-G28 PolarHBondContact O-N 3.4Å
27N88.6Confident87.8Confident144 Ų14467.5 Ų67.577%0.7735%0.35SS*.THydrogen-bonded Turntrans-76.21.5174.3-72.1-26.1000113.8E23 Q24 I25E23-N27 WeakPolarHBondContact O-CB 3.29Å; E23-N27 PolarHBondContact O-N 2.81Å; E23-N27 PolarHBondContact O-ND2 2.89Å; Q24-N27 CarbonylContact O-C 3.52Å; Q24-N27 WeakPolarHBondContact O-CA 3.12Å; Q24-N27 WeakPolarHBondContact O-CB 3.41Å; Q24-N27 PolarHBondContact O-N 2.87Å; Q24-N27 VanDerWaalsContact O-N 3.12Å; I25-N27 VanDerWaalsContact C-N 3.25Å; I25-N27 PolarHBondContact O-N 3.29Å
28G85.8Confident87.6Confident68 Ų6867.6 Ų67.670%0.70135%0.349SS*.THydrogen-bonded Turntrans95.613.1178.500000114.7Q24 I25 K26Q24-G28 PolarHBondContact O-N 3.46Å; I25-G28 PolarHBondContact O-N 3.47Å; K26-G28 PolarHBondContact O-N 3.4Å
29A87.5Confident87.2Confident37 Ų3768.4 Ų68.431%0.30635%0.354SS..  trans-67.3150.1172.800000111.9Q24 F31 L34Q24-A29 VanDerWaalsContact C-CB 3.44Å; Q24-A29 HydrophobicContact CB-CB 3.82Å; Q24-A29 WeakPolarHBondContact O-CB 3.31Å; Q24-A29 PolarHBondContact O-N 3.42Å; A29-F31 PolarHBondContact O-N 2.88Å; A29-L34 HydrophobicContact CB-CD1 3.85Å
30D86.6Confident86.7Confident92 Ų9269 Ų6949%0.49236%0.357SS..  trans-78.1110.9-177.6-165.6-33.8000110.9G32 K33 L34D30-G32 PolarHBondContact O-N 3.36Å; D30-G32 PolarHBondContact OD1-N 3.02Å; D30-K33 HydrophobicContact CB-CB 4.17Å; D30-K33 HydrophobicContact CB-CD 4.07Å; D30-K33 HydrophobicContact CB-CG 3.99Å; D30-K33 PolarHBondContact O-N 3.45Å; D30-L34 PolarHBondContact O-N 3.04Å; D30-L34 VanDerWaalsContact O-N 3.08Å
31F86.5Confident85.7Confident5 Ų566.9 Ų66.92%0.02235%0.348CS..Hα-helixtrans-52.9-40179-162.3-82.6000111.9L8 I10 I25 A29 K33 L34 A35 I86 K88L8-F31 HydrophobicContact CB-CD1 3.65Å; L8-F31 HydrophobicContact CB-CE1 3.44Å; L8-F31 VanDerWaalsContact CB-CE1 3.44Å; L8-F31 HydrophobicContact CB-CZ 4.38Å; L8-F31 HydrophobicContact CD1-CB 4.46Å; L8-F31 HydrophobicContact CD1-CD1 3.8Å; L8-F31 HydrophobicContact CD1-CE1 4.46Å; L8-F31 HydrophobicContact CD1-CG 4.38Å; L8-F31 HydrophobicContact CG-CD1 4.39Å; I10-F31 HydrophobicContact CB-CZ 4.43Å; I10-F31 HydrophobicContact CD1-CD1 3.86Å; I10-F31 HydrophobicContact CD1-CD2 4.2Å; I10-F31 HydrophobicContact CD1-CE1 3.61Å; I10-F31 HydrophobicContact CD1-CE2 3.94Å; I10-F31 HydrophobicContact CD1-CG 4.16Å; I10-F31 HydrophobicContact CD1-CZ 3.64Å; I10-F31 HydrophobicContact CG1-CD1 4.07Å; I10-F31 HydrophobicContact CG1-CE1 3.41Å; I10-F31 VanDerWaalsContact CG1-CE1 3.41Å; I10-F31 HydrophobicContact CG1-CE2 4.37Å; I10-F31 HydrophobicContact CG1-CZ 3.58Å; I25-F31 HydrophobicContact CD1-CD2 3.26Å; I25-F31 HydrophobicContact CD1-CE2 3.47Å; I25-F31 VanDerWaalsContact CD1-CE2 3.47Å; I25-F31 HydrophobicContact CD1-CG 4.3Å; I25-F31 HydrophobicContact CG1-CD2 3.84Å; I25-F31 HydrophobicContact CG2-CD2 4.12Å; A29-F31 PolarHBondContact O-N 2.88Å; F31-K33 VanDerWaalsContact C-N 3.34Å; F31-K33 PolarHBondContact O-N 3.07Å; F31-L34 PolarHBondContact O-N 3.31Å; F31-A35 WeakPolarHBondContact O-CB 3.18Å; F31-A35 PolarHBondContact O-N 3.21Å; F31-I86 HydrophobicContact CE2-CB 4.33Å; F31-I86 HydrophobicContact CE2-CG2 3.65Å; F31-I86 HydrophobicContact CZ-CB 4.27Å; F31-I86 HydrophobicContact CZ-CG2 4.03Å; F31-K88 HydrophobicContact CB-CD 4.31Å; F31-K88 HydrophobicContact CD2-CB 4.01Å; F31-K88 HydrophobicContact CD2-CD 4.04Å; F31-K88 HydrophobicContact CE1-CB 4.37Å; F31-K88 HydrophobicContact CE2-CB 3.78Å; F31-K88 HydrophobicContact CG-CB 4.43Å; F31-K88 HydrophobicContact CG-CD 4.21Å; F31-K88 HydrophobicContact CZ-CB 3.97Å
32G84.4Confident84.5Confident17 Ų1772.4 Ų72.418%0.17538%0.384CS..Hα-helixtrans-67-35.8-178.800000112.5D30 K36 G47D30-G32 PolarHBondContact O-N 3.36Å; D30-G32 PolarHBondContact OD1-N 3.02Å; G32-K36 WeakPolarHBondContact O-CG 3.28Å; G32-K36 PolarHBondContact O-N 3.08Å; G32-G47 VanDerWaalsContact O-CA 3.28Å; G32-G47 WeakPolarHBondContact O-CA 3.21Å
33K87.2Confident83.3Confident151 Ų15172.6 Ų72.666%0.65739%0.387SS*.Hα-helixtrans-69.1-44.9175-69.5-174.2-177175.10111.4D30 F31 K36 K37D30-K33 HydrophobicContact CB-CB 4.17Å; D30-K33 HydrophobicContact CB-CD 4.07Å; D30-K33 HydrophobicContact CB-CG 3.99Å; D30-K33 PolarHBondContact O-N 3.45Å; F31-K33 VanDerWaalsContact C-N 3.34Å; F31-K33 PolarHBondContact O-N 3.07Å; K33-K36 PolarHBondContact O-N 2.89Å; K33-K37 WeakPolarHBondContact O-CB 3.46Å; K33-K37 PolarHBondContact O-N 2.82Å
34L87.3Confident82Confident14 Ų1466.8 Ų66.87%0.07336%0.36CS..Hα-helixtrans-63.7-43.2178.5-68.2175.2000111.4I10 L21 Q24 I25 A29 D30 F31 K36 K37 H38I10-L34 HydrophobicContact CD1-CB 4.09Å; L21-L34 HydrophobicContact CD2-CB 3.83Å; L21-L34 HydrophobicContact CD2-CD1 3.94Å; L21-L34 HydrophobicContact CD2-CD2 3.58Å; L21-L34 HydrophobicContact CD2-CG 3.95Å; Q24-L34 HydrophobicContact CB-CD1 4.04Å; I25-L34 HydrophobicContact CD1-CD1 4.34Å; I25-L34 HydrophobicContact CG1-CD1 3.62Å; A29-L34 HydrophobicContact CB-CD1 3.85Å; D30-L34 PolarHBondContact O-N 3.04Å; D30-L34 VanDerWaalsContact O-N 3.08Å; F31-L34 PolarHBondContact O-N 3.31Å; L34-K36 PolarHBondContact O-N 3.34Å; L34-K37 PolarHBondContact O-N 2.86Å; L34-K37 VanDerWaalsContact O-N 3.16Å; L34-H38 WeakPolarHBondContact O-CB 3.2Å; L34-H38 PolarHBondContact O-CD2 2.83Å; L34-H38 PolarHBondContact O-N 3.28Å
35A87.1Confident81Confident0 Ų072.4 Ų72.40%038%0.384CS..Hα-helixtrans-59.2-46.3173.300000111.9I10 F31 K37 S39 G47I10-A35 HydrophobicContact CD1-CB 3.88Å; I10-A35 HydrophobicContact CG1-CB 3.54Å; F31-A35 WeakPolarHBondContact O-CB 3.18Å; F31-A35 PolarHBondContact O-N 3.21Å; A35-K37 PolarHBondContact O-N 3.38Å; A35-S39 WeakPolarHBondContact O-CA 3.25Å; A35-S39 WeakPolarHBondContact O-CB 3.19Å; A35-S39 PolarHBondContact O-N 3.06Å; A35-G47 WeakPolarHBondContact CB-O 3.49Å
36K85.4Confident80.4Confident139 Ų13981.4 Ų81.460%0.60442%0.417SS*.Hα-helixtrans-59.8-34.3176-83178.3-177.3-1770113.2G32 K33 L34 G44 K45G32-K36 WeakPolarHBondContact O-CG 3.28Å; G32-K36 PolarHBondContact O-N 3.08Å; K33-K36 PolarHBondContact O-N 2.89Å; L34-K36 PolarHBondContact O-N 3.34Å; K36-G44 VanDerWaalsContact CA-O 3.28Å; K36-G44 WeakPolarHBondContact CA-O 3.39Å; K36-G44 WeakPolarHBondContact CG-O 3.43Å; K36-K45 VanDerWaalsContact CE-O 3.25Å; K36-K45 WeakPolarHBondContact CE-O 3.42Å
37K85.4Confident80.1Confident170 Ų17074.4 Ų74.474%0.73939%0.387SS*.Hα-helixtrans-85.7-35.9-174.8-166.6175.7-178.4-173.30113.1K33 L34 A35K33-K37 WeakPolarHBondContact O-CB 3.46Å; K33-K37 PolarHBondContact O-N 2.82Å; L34-K37 PolarHBondContact O-N 2.86Å; L34-K37 VanDerWaalsContact O-N 3.16Å; A35-K37 PolarHBondContact O-N 3.38Å
38H85.2Confident79.7Confident54 Ų5467.5 Ų67.525%0.2535%0.351CS..Hα-helixtrans-117.2-21-169.5-62.6-79.3000114.4V12 L17 L21 L34 I40V12-H38 HydrophobicContact CG1-CB 3.97Å; L17-H38 HydrophobicContact CD2-CB 3.91Å; L17-H38 WeakPolarHBondContact CD2-ND1 2.88Å; L21-H38 HydrophobicContact CD1-CB 3.86Å; L34-H38 WeakPolarHBondContact O-CB 3.2Å; L34-H38 PolarHBondContact O-CD2 2.83Å; L34-H38 PolarHBondContact O-N 3.28Å; H38-I40 PolarHBondContact O-N 2.71Å
39S81.7Confident79.7Confident17 Ų1767.1 Ų67.112%0.11933%0.332CS..  trans-67.2119.9-179.2176.60000110.8L11 A35 C41L11-S39 VanDerWaalsContact O-CA 3.31Å; L11-S39 WeakPolarHBondContact O-CA 3.44Å; A35-S39 WeakPolarHBondContact O-CA 3.25Å; A35-S39 WeakPolarHBondContact O-CB 3.19Å; A35-S39 PolarHBondContact O-N 3.06Å; S39-C41 VanDerWaalsContact C-N 3.28Å; S39-C41 PolarHBondContact OG-N 2.9Å; S39-C41 PolarHBondContact OG-O 3.3Å
40I78.4Confident79.5Confident92 Ų9267.8 Ų67.847%0.47233%0.331SS..  trans-78.5-11.617226.2165.3000113L11 K13 H38L11-I40 HydrophobicContact CB-CG1 4.18Å; L11-I40 HydrophobicContact CD2-CB 4.41Å; L11-I40 HydrophobicContact CD2-CD1 3.67Å; L11-I40 HydrophobicContact CD2-CG1 3.69Å; L11-I40 HydrophobicContact CG-CD1 3.75Å; L11-I40 HydrophobicContact CG-CG1 3.74Å; L11-I40 WeakPolarHBondContact O-CG1 3.49Å; L11-I40 PolarHBondContact O-N 2.86Å; K13-I40 HydrophobicContact CB-CD1 4.32Å; K13-I40 HydrophobicContact CG-CD1 3.78Å; H38-I40 PolarHBondContact O-N 2.71Å
41C70.1Confident79.3Confident36 Ų3664.8 Ų64.824%0.24332%0.321CS..SBendtrans-78.2144.8175.1-159.80000110.5L11 S39 S43 G44L11-C41 HydrophobicContact CB-CB 4.17Å; L11-C41 HydrophobicContact CD2-CB 4.28Å; S39-C41 VanDerWaalsContact C-N 3.28Å; S39-C41 PolarHBondContact OG-N 2.9Å; S39-C41 PolarHBondContact OG-O 3.3Å; C41-S43 PolarHBondContact O-N 2.88Å; C41-S43 VanDerWaalsContact O-N 3.1Å; C41-G44 WeakPolarHBondContact O-CA 3.45Å; C41-G44 PolarHBondContact O-N 2.84Å
42P65.7Low79.4Confident115 Ų11569.9 Ų69.975%0.74735%0.345SS*.G310 helixtrans-56.2-24.9174.518.8-32.4000114G44 K45P42-G44 PolarHBondContact O-N 2.96Å; P42-K45 PolarHBondContact O-N 3.08Å
43S62.5Low79.5Confident20 Ų2069.4 Ų69.414%0.1434%0.338CS..G310 helixtrans-63-19.2170.961.20000113.1H9 C41 K45 R46 G48H9-S43 PolarHBondContact CD2-OG 3.12Å; H9-S43 PolarHBondContact NE2-OG 2.87Å; C41-S43 PolarHBondContact O-N 2.88Å; C41-S43 VanDerWaalsContact O-N 3.1Å; S43-K45 PolarHBondContact O-N 2.8Å; S43-R46 PolarHBondContact O-N 2.82Å; S43-G48 WeakPolarHBondContact O-CA 3.36Å; S43-G48 PolarHBondContact O-N 3.46Å
44G64.3Low79.5Confident3 Ų369.3 Ų69.33%0.03133%0.334CS..G310 helixtrans-52.4-36.8172.300000112.5K36 C41 P42 R46 G47K36-G44 VanDerWaalsContact CA-O 3.28Å; K36-G44 WeakPolarHBondContact CA-O 3.39Å; K36-G44 WeakPolarHBondContact CG-O 3.43Å; C41-G44 WeakPolarHBondContact O-CA 3.45Å; C41-G44 PolarHBondContact O-N 2.84Å; P42-G44 PolarHBondContact O-N 2.96Å; G44-R46 PolarHBondContact O-N 3.42Å; G44-R46 VanDerWaalsContact O-N 3.13Å; G44-G47 PolarHBondContact O-N 3.27Å
45K68.1Low79.3Confident182 Ų18274 Ų7479%0.79136%0.355SS*.G310 helixtrans-58.9-27.8176-76.9-174.2175.8-178.30113.4K36 P42 S43 G47K36-K45 VanDerWaalsContact CE-O 3.25Å; K36-K45 WeakPolarHBondContact CE-O 3.42Å; P42-K45 PolarHBondContact O-N 3.08Å; S43-K45 PolarHBondContact O-N 2.8Å; K45-G47 VanDerWaalsContact C-N 3.33Å
46R75.1Confident79.1Confident202 Ų20277.1 Ų77.176%0.76239%0.388SS*.G310 helixtrans-93.917.9175.3-59.3-172.3-155.8-174.86.4113.1S43 G44 G48 D49S43-R46 PolarHBondContact O-N 2.82Å; G44-R46 PolarHBondContact O-N 3.42Å; G44-R46 VanDerWaalsContact O-N 3.13Å; R46-G48 VanDerWaalsContact C-N 3.33Å; R46-D49 HydrophobicContact CB-CB 4.14Å
47G78.7Confident79Confident4 Ų476.8 Ų76.84%0.04139%0.388CS..THydrogen-bonded Turntrans72.129.8-174.300000113.1G32 A35 G44 K45 D49G32-G47 VanDerWaalsContact O-CA 3.28Å; G32-G47 WeakPolarHBondContact O-CA 3.21Å; A35-G47 WeakPolarHBondContact CB-O 3.49Å; G44-G47 PolarHBondContact O-N 3.27Å; K45-G47 VanDerWaalsContact C-N 3.33Å; G47-D49 PolarHBondContact O-N 3.24Å
48G81.7Confident78.7Confident0 Ų071.1 Ų71.10%037%0.365CS..THydrogen-bonded Turntrans80.84.2178.800000113.5L8 H9 S43 R46 L50L8-G48 CarbonylContact C-O 3.59Å; L8-G48 WeakPolarHBondContact CA-O 3.43Å; H9-G48 PolarHBondContact N-O 2.79Å; H9-G48 WeakPolarHBondContact O-CA 3.05Å; S43-G48 WeakPolarHBondContact O-CA 3.36Å; S43-G48 PolarHBondContact O-N 3.46Å; R46-G48 VanDerWaalsContact C-N 3.33Å; G48-L50 PolarHBondContact O-N 3.45Å
49D85.7Confident78.5Confident59 Ų5971.8 Ų71.832%0.31637%0.372SS..EExtended strand (participates in β ladder)trans-67.1120.3-179-166.83.4000111.8L8 R46 G47 G51L8-D49 HydrophobicContact CD2-CB 3.53Å; R46-D49 HydrophobicContact CB-CB 4.14Å; G47-D49 PolarHBondContact O-N 3.24Å; D49-G51 WeakPolarHBondContact OD1-CA 3.48Å; D49-G51 PolarHBondContact OD1-N 2.82Å
50L82.3Confident78.6Confident52 Ų5276.1 Ų76.127%0.27240%0.4SS..EExtended strand (participates in β ladder)trans-88.9-9.2173.9-70.3159.1000111.9A7 H9 G48 F53 M58 F62A7-L50 WeakPolarHBondContact O-CB 3.39Å; A7-L50 PolarHBondContact O-N 2.95Å; H9-L50 HydrophobicContact CB-CD1 3.79Å; G48-L50 PolarHBondContact O-N 3.45Å; L50-F53 HydrophobicContact CB-CD1 4.16Å; L50-F53 HydrophobicContact CB-CE1 4.17Å; L50-F53 HydrophobicContact CD1-CE1 4.42Å; L50-M58 HydrophobicContact CD1-CE 3.75Å; L50-M58 HydrophobicContact CD2-CE 3.88Å; L50-M58 HydrophobicContact CG-CE 4.43Å; L50-F62 HydrophobicContact CD1-CE1 3.91Å; L50-F62 HydrophobicContact CD1-CE2 3.93Å; L50-F62 HydrophobicContact CD1-CZ 3.25Å
51G83.6Confident78.8Confident28 Ų2874 Ų7429%0.28940%0.397SS..EExtended strand (participates in β ladder)trans73.6-163.7-170.500000112.2A6 D49 F53A6-G51 WeakPolarHBondContact CA-O 3.49Å; D49-G51 WeakPolarHBondContact OD1-CA 3.48Å; D49-G51 PolarHBondContact OD1-N 2.82Å; G51-F53 WeakPolarHBondContact O-CD1 3.44Å
52E87.5Confident79.5Confident112 Ų11272.4 Ų72.452%0.52339%0.386SS..EExtended strand (participates in β ladder)trans-83.8123174.2-173.7177.7-155.300110T4 Y91T4-E52 WeakPolarHBondContact CB-OE1 3.42Å; T4-E52 HydrophobicContact CG2-CG 4.36Å; T4-E52 PolarHBondContact OG1-OE1 2.85Å; E52-Y91 WeakPolarHBondContact CG-OH 3.45Å; E52-Y91 PolarHBondContact OE1-OH 2.77Å; E52-Y91 PolarHBondContact OE2-OH 2.66Å
53F86.7Confident80.4Confident8 Ų867.5 Ų67.54%0.03535%0.353CS..EExtended strand (participates in β ladder)trans-125.6157.9176.253.9-90.2000110.9T4 A5 A7 L50 G51 M58 F62 V66T4-F53 WeakPolarHBondContact CA-O 3.36Å; A5-F53 HydrophobicContact CB-CE2 4.23Å; A5-F53 HydrophobicContact CB-CZ 4.29Å; A5-F53 PolarHBondContact N-O 2.92Å; A5-F53 WeakPolarHBondContact O-CD1 3.4Å; A5-F53 WeakPolarHBondContact O-CE1 3.34Å; A5-F53 PolarHBondContact O-N 2.98Å; A7-F53 HydrophobicContact CB-CE1 3.75Å; A7-F53 HydrophobicContact CB-CZ 3.66Å; L50-F53 HydrophobicContact CB-CD1 4.16Å; L50-F53 HydrophobicContact CB-CE1 4.17Å; L50-F53 HydrophobicContact CD1-CE1 4.42Å; G51-F53 WeakPolarHBondContact O-CD1 3.44Å; F53-M58 HydrophobicContact CD2-CG 3.83Å; F53-M58 HydrophobicContact CE2-CG 4.17Å; F53-M58 HydrophobicContact CG-CG 4.11Å; F53-F62 HydrophobicContact CE1-CE1 4.2Å; F53-F62 HydrophobicContact CE2-CD1 4.48Å; F53-F62 AromaticContact CE2-CE1 4Å; F53-F62 HydrophobicContact CE2-CE1 4Å; F53-F62 HydrophobicContact CZ-CD1 4.49Å; F53-F62 AromaticContact CZ-CE1 3.6Å; F53-F62 HydrophobicContact CZ-CE1 3.6Å; F53-F62 HydrophobicContact CZ-CZ 4.43Å; F53-V66 HydrophobicContact CE2-CB 4.33Å; F53-V66 HydrophobicContact CE2-CG1 3.85Å; F53-V66 HydrophobicContact CE2-CG2 4.2Å; F53-V66 HydrophobicContact CZ-CB 4.36Å; F53-V66 HydrophobicContact CZ-CG1 3.8Å; F53-V66 HydrophobicContact CZ-CG2 3.89Å
54R86.4Confident81.4Confident148 Ų14874.4 Ų74.456%0.55838%0.381SS*.EExtended strand (participates in β ladder)trans-95148.9177.4-67.8179-179.5-174.81.2110.6T4 G56 Q57T4-R54 HydrophobicContact CG2-CG 3.77Å; R54-G56 PolarHBondContact O-N 3.04Å; R54-Q57 HydrophobicContact CB-CG 4.25Å; R54-Q57 VanDerWaalsContact N-OE1 3.14Å; R54-Q57 WeakPolarHBondContact O-CB 3.2Å; R54-Q57 PolarHBondContact O-N 3.19Å
55Q83.5Confident82.4Confident113 Ų11375.3 Ų75.353%0.52839%0.386SS..THydrogen-bonded Turntrans-52.6125.2168-166.9176.32800110.4K3 F67K3-Q55 PolarHBondContact O-N 3.18Å; Q55-F67 VanDerWaalsContact CA-CE2 3.5Å; Q55-F67 HydrophobicContact CB-CD2 4.03Å; Q55-F67 HydrophobicContact CB-CE1 4.3Å; Q55-F67 HydrophobicContact CB-CE2 3.5Å; Q55-F67 VanDerWaalsContact CB-CE2 3.5Å; Q55-F67 HydrophobicContact CB-CZ 3.66Å; Q55-F67 HydrophobicContact CG-CD2 3.78Å; Q55-F67 HydrophobicContact CG-CE2 3.77Å; Q55-F67 HydrophobicContact CG-CG 4.36Å; Q55-F67 HydrophobicContact CG-CZ 4.33Å
56G83.5Confident83.2Confident66 Ų6666.7 Ų66.768%0.6835%0.348SS*.THydrogen-bonded Turntrans101.2-7.2-176.700000114.9R54 D63R54-G56 PolarHBondContact O-N 3.04Å; G56-D63 WeakPolarHBondContact CA-OD2 3.09Å; G56-D63 PolarHBondContact N-OD2 3.27Å
57Q82.8Confident83.5Confident132 Ų13258 Ų5862%0.61732%0.316SS*.SBendtrans-86.5-23.3179.1-73.1-171-31.800113.7R54R54-Q57 HydrophobicContact CB-CG 4.25Å; R54-Q57 VanDerWaalsContact N-OE1 3.14Å; R54-Q57 WeakPolarHBondContact O-CB 3.2Å; R54-Q57 PolarHBondContact O-N 3.19Å
58M80.2Confident83.8Confident51 Ų5162.3 Ų62.325%0.25135%0.345SS..SBendtrans-102.8169.4-178.7-66.1-65-7500110.6L50 F53 F62L50-M58 HydrophobicContact CD1-CE 3.75Å; L50-M58 HydrophobicContact CD2-CE 3.88Å; L50-M58 HydrophobicContact CG-CE 4.43Å; F53-M58 HydrophobicContact CD2-CG 3.83Å; F53-M58 HydrophobicContact CE2-CG 4.17Å; F53-M58 HydrophobicContact CG-CG 4.11Å; M58-F62 HydrophobicContact CB-CB 4.3Å; M58-F62 HydrophobicContact CB-CD1 3.61Å; M58-F62 HydrophobicContact CB-CE1 4.33Å; M58-F62 HydrophobicContact CB-CG 4.23Å; M58-F62 HydrophobicContact CE-CD1 3.92Å; M58-F62 HydrophobicContact CE-CD2 4.37Å; M58-F62 HydrophobicContact CE-CE1 3.81Å; M58-F62 HydrophobicContact CE-CE2 4.31Å; M58-F62 HydrophobicContact CE-CG 4.22Å; M58-F62 HydrophobicContact CE-CZ 4.08Å; M58-F62 HydrophobicContact CG-CD1 3.86Å; M58-F62 HydrophobicContact CG-CE1 4.06Å
59V81.1Confident83.7Confident67 Ų6763.9 Ų63.941%0.40636%0.356SS..  trans-52.9138.1174.2-97.80000110.1A61 F62 D63V59-A61 PolarHBondContact O-N 2.79Å; V59-F62 HydrophobicContact CG2-CB 3.71Å; V59-F62 WeakPolarHBondContact O-CA 3.34Å; V59-F62 VanDerWaalsContact O-CB 3.29Å; V59-F62 WeakPolarHBondContact O-CB 3.42Å; V59-F62 PolarHBondContact O-N 3.24Å; V59-D63 PolarHBondContact O-N 3.48Å
60P83.1Confident83.3Confident108 Ų10864.5 Ų64.570%0.70136%0.363SS*.Hα-helixtrans-53.9-36.9-170.7-28.233.2000113.9K64P60-K64 WeakPolarHBondContact O-CB 3.15Å; P60-K64 PolarHBondContact O-N 2.86Å
61A82.9Confident83.4Confident49 Ų4965.4 Ų65.441%0.40537%0.371SS..Hα-helixtrans-66.5-38.4177.200000112.5V59 V65 L78V59-A61 PolarHBondContact O-N 2.79Å; A61-V65 WeakPolarHBondContact O-CG2 3.37Å; A61-V65 PolarHBondContact O-N 2.83Å; A61-V65 VanDerWaalsContact O-N 3.11Å; A61-L78 HydrophobicContact CB-CD2 3.85Å
62F83.6Confident83.3Confident2 Ų269.6 Ų69.61%0.00939%0.386CS..Hα-helixtrans-67.5-48.2175.7-173.4-81000111A7 H9 L50 F53 M58 V59 K64 V65 V66 I87A7-F62 HydrophobicContact CB-CZ 4.35Å; H9-F62 HydrophobicContact CB-CE2 3.68Å; H9-F62 HydrophobicContact CB-CZ 4.12Å; L50-F62 HydrophobicContact CD1-CE1 3.91Å; L50-F62 HydrophobicContact CD1-CE2 3.93Å; L50-F62 HydrophobicContact CD1-CZ 3.25Å; F53-F62 HydrophobicContact CE1-CE1 4.2Å; F53-F62 HydrophobicContact CE2-CD1 4.48Å; F53-F62 AromaticContact CE2-CE1 4Å; F53-F62 HydrophobicContact CE2-CE1 4Å; F53-F62 HydrophobicContact CZ-CD1 4.49Å; F53-F62 AromaticContact CZ-CE1 3.6Å; F53-F62 HydrophobicContact CZ-CE1 3.6Å; F53-F62 HydrophobicContact CZ-CZ 4.43Å; M58-F62 HydrophobicContact CB-CB 4.3Å; M58-F62 HydrophobicContact CB-CD1 3.61Å; M58-F62 HydrophobicContact CB-CE1 4.33Å; M58-F62 HydrophobicContact CB-CG 4.23Å; M58-F62 HydrophobicContact CE-CD1 3.92Å; M58-F62 HydrophobicContact CE-CD2 4.37Å; M58-F62 HydrophobicContact CE-CE1 3.81Å; M58-F62 HydrophobicContact CE-CE2 4.31Å; M58-F62 HydrophobicContact CE-CG 4.22Å; M58-F62 HydrophobicContact CE-CZ 4.08Å; M58-F62 HydrophobicContact CG-CD1 3.86Å; M58-F62 HydrophobicContact CG-CE1 4.06Å; V59-F62 HydrophobicContact CG2-CB 3.71Å; V59-F62 WeakPolarHBondContact O-CA 3.34Å; V59-F62 VanDerWaalsContact O-CB 3.29Å; V59-F62 WeakPolarHBondContact O-CB 3.42Å; V59-F62 PolarHBondContact O-N 3.24Å; F62-K64 VanDerWaalsContact C-N 3.3Å; F62-K64 PolarHBondContact O-N 3.28Å; F62-V65 PolarHBondContact O-N 3.16Å; F62-V65 VanDerWaalsContact O-N 3.15Å; F62-V66 HydrophobicContact CD1-CG2 3.65Å; F62-V66 HydrophobicContact CE1-CG2 3.36Å; F62-V66 HydrophobicContact CG-CG2 4.49Å; F62-V66 HydrophobicContact CZ-CG2 3.98Å; F62-V66 WeakPolarHBondContact O-CG2 3.11Å; F62-V66 PolarHBondContact O-N 3.13Å; F62-I87 HydrophobicContact CB-CD1 4.34Å; F62-I87 HydrophobicContact CD2-CD1 3.22Å; F62-I87 HydrophobicContact CD2-CG1 3.73Å; F62-I87 HydrophobicContact CE1-CG2 4.44Å; F62-I87 HydrophobicContact CE2-CB 4.24Å; F62-I87 HydrophobicContact CE2-CD1 3.49Å; F62-I87 VanDerWaalsContact CE2-CD1 3.49Å; F62-I87 HydrophobicContact CE2-CG1 3.47Å; F62-I87 VanDerWaalsContact CE2-CG1 3.47Å; F62-I87 HydrophobicContact CE2-CG2 3.84Å; F62-I87 HydrophobicContact CG-CD1 3.83Å; F62-I87 HydrophobicContact CZ-CD1 4.29Å; F62-I87 HydrophobicContact CZ-CG1 4.27Å; F62-I87 HydrophobicContact CZ-CG2 3.73Å
63D85Confident83Confident11 Ų1169.4 Ų69.46%0.05939%0.385CS..Hα-helixtrans-59.2-43.6176.3-98.5-24.4000111.5G56 V59 V65 V66 F67G56-D63 WeakPolarHBondContact CA-OD2 3.09Å; G56-D63 PolarHBondContact N-OD2 3.27Å; V59-D63 PolarHBondContact O-N 3.48Å; D63-V65 VanDerWaalsContact C-N 3.28Å; D63-V65 PolarHBondContact O-N 3.39Å; D63-V66 PolarHBondContact O-N 3.26Å; D63-F67 HydrophobicContact CB-CD2 4.37Å; D63-F67 WeakPolarHBondContact O-CB 3.38Å; D63-F67 VanDerWaalsContact O-CD2 3.22Å; D63-F67 WeakPolarHBondContact O-CD2 3.46Å; D63-F67 PolarHBondContact O-N 2.66Å; D63-F67 WeakPolarHBondContact OD1-CE2 3.42Å
64K83.8Confident82.8Confident165 Ų16570.5 Ų70.572%0.71739%0.393SS*.Hα-helixtrans-58.2-44.1177.3-134.8178.3-174.8-177.20111P60 F62 S68P60-K64 WeakPolarHBondContact O-CB 3.15Å; P60-K64 PolarHBondContact O-N 2.86Å; F62-K64 VanDerWaalsContact C-N 3.3Å; F62-K64 PolarHBondContact O-N 3.28Å; K64-S68 WeakPolarHBondContact O-CA 2.93Å; K64-S68 WeakPolarHBondContact O-CB 3.41Å; K64-S68 PolarHBondContact O-N 3.34Å
65V84.2Confident82.5Confident23 Ų2365.1 Ų65.114%0.13938%0.377CS..Hα-helixtrans-66.1-48177.6169.90000111.6A61 F62 D63 F67 S68 C69 T75 L78 I87A61-V65 WeakPolarHBondContact O-CG2 3.37Å; A61-V65 PolarHBondContact O-N 2.83Å; A61-V65 VanDerWaalsContact O-N 3.11Å; F62-V65 PolarHBondContact O-N 3.16Å; F62-V65 VanDerWaalsContact O-N 3.15Å; D63-V65 VanDerWaalsContact C-N 3.28Å; D63-V65 PolarHBondContact O-N 3.39Å; V65-F67 VanDerWaalsContact C-N 3.3Å; V65-F67 PolarHBondContact O-N 3.21Å; V65-S68 PolarHBondContact O-N 3.15Å; V65-C69 HydrophobicContact CG1-CB 4.41Å; V65-C69 WeakPolarHBondContact O-CB 3.41Å; V65-C69 PolarHBondContact O-N 3.11Å; V65-T75 HydrophobicContact CG1-CG2 3.67Å; V65-L78 HydrophobicContact CG2-CD1 3.92Å; V65-I87 HydrophobicContact CB-CD1 4.06Å; V65-I87 HydrophobicContact CG1-CB 4.44Å; V65-I87 HydrophobicContact CG1-CD1 3.89Å
66V85Confident82.2Confident0 Ų061.1 Ų61.10%037%0.366CS..Hα-helixtrans-60.7-41-179.4171.40000112A5 A7 F53 F62 D63 I87 V89A5-V66 HydrophobicContact CB-CG1 3.4Å; A7-V66 HydrophobicContact CB-CG2 4.1Å; F53-V66 HydrophobicContact CE2-CB 4.33Å; F53-V66 HydrophobicContact CE2-CG1 3.85Å; F53-V66 HydrophobicContact CE2-CG2 4.2Å; F53-V66 HydrophobicContact CZ-CB 4.36Å; F53-V66 HydrophobicContact CZ-CG1 3.8Å; F53-V66 HydrophobicContact CZ-CG2 3.89Å; F62-V66 HydrophobicContact CD1-CG2 3.65Å; F62-V66 HydrophobicContact CE1-CG2 3.36Å; F62-V66 HydrophobicContact CG-CG2 4.49Å; F62-V66 HydrophobicContact CZ-CG2 3.98Å; F62-V66 WeakPolarHBondContact O-CG2 3.11Å; F62-V66 PolarHBondContact O-N 3.13Å; D63-V66 PolarHBondContact O-N 3.26Å; V66-I87 HydrophobicContact CG2-CG2 3.74Å; V66-V89 HydrophobicContact CB-CG2 4.17Å; V66-V89 HydrophobicContact CG1-CG1 4.08Å; V66-V89 HydrophobicContact CG1-CG2 3.98Å; V66-V89 HydrophobicContact CG2-CG2 4.2Å
67F83.3Confident82.3Confident19 Ų1959.7 Ų59.78%0.08334%0.344CS..Hα-helixtrans-88-13.6-178.4-71.4-76000113.6K3 A5 Q55 D63 V65 R92K3-F67 HydrophobicContact CB-CD1 3.96Å; K3-F67 HydrophobicContact CB-CE1 3.4Å; K3-F67 VanDerWaalsContact CB-CE1 3.4Å; K3-F67 HydrophobicContact CB-CZ 4.17Å; K3-F67 HydrophobicContact CD-CD1 4.21Å; K3-F67 HydrophobicContact CD-CE1 4.49Å; K3-F67 WeakPolarHBondContact O-CZ 3.32Å; A5-F67 HydrophobicContact CB-CE1 4.02Å; A5-F67 HydrophobicContact CB-CE2 4.49Å; A5-F67 HydrophobicContact CB-CZ 3.81Å; Q55-F67 VanDerWaalsContact CA-CE2 3.5Å; Q55-F67 HydrophobicContact CB-CD2 4.03Å; Q55-F67 HydrophobicContact CB-CE1 4.3Å; Q55-F67 HydrophobicContact CB-CE2 3.5Å; Q55-F67 VanDerWaalsContact CB-CE2 3.5Å; Q55-F67 HydrophobicContact CB-CZ 3.66Å; Q55-F67 HydrophobicContact CG-CD2 3.78Å; Q55-F67 HydrophobicContact CG-CE2 3.77Å; Q55-F67 HydrophobicContact CG-CG 4.36Å; Q55-F67 HydrophobicContact CG-CZ 4.33Å; D63-F67 HydrophobicContact CB-CD2 4.37Å; D63-F67 WeakPolarHBondContact O-CB 3.38Å; D63-F67 VanDerWaalsContact O-CD2 3.22Å; D63-F67 WeakPolarHBondContact O-CD2 3.46Å; D63-F67 PolarHBondContact O-N 2.66Å; D63-F67 WeakPolarHBondContact OD1-CE2 3.42Å; V65-F67 VanDerWaalsContact C-N 3.3Å; V65-F67 PolarHBondContact O-N 3.21Å; F67-R92 HydrophobicContact CD1-CG 4.09Å; F67-R92 HydrophobicContact CE1-CG 4.05Å; F67-R92 PolarHBondContact O-NH1 2.77Å
68S83.2Confident82.4Confident95 Ų9555.3 Ų55.366%0.66433%0.325SS*.Hα-helixtrans-102.5-28178.9-168.70000114K64 V65K64-S68 WeakPolarHBondContact O-CA 2.93Å; K64-S68 WeakPolarHBondContact O-CB 3.41Å; K64-S68 PolarHBondContact O-N 3.34Å; V65-S68 PolarHBondContact O-N 3.15Å
69C79.2Confident82.5Confident33 Ų3358.8 Ų58.822%0.22334%0.341CS..SBendtrans-91.4160.3-176.5-69.20000112.5V65 T75V65-C69 HydrophobicContact CG1-CB 4.41Å; V65-C69 WeakPolarHBondContact O-CB 3.41Å; V65-C69 PolarHBondContact O-N 3.11Å; C69-T75 HydrophobicContact CB-CG2 4.38Å; C69-T75 WeakPolarHBondContact CB-OG1 3.22Å; C69-T75 VanDerWaalsContact SG-CG2 3.59Å
70P77.9Confident82.6Confident72 Ų7256.8 Ų56.847%0.46833%0.329SS..PPolyproline II helixtrans-66.2144.2179-20.836000111.8E73P70-E73 HydrophobicContact CB-CB 4.23Å; P70-E73 WeakPolarHBondContact CB-OE2 3.45Å; P70-E73 WeakPolarHBondContact CG-OE2 3.28Å
71V84.8Confident82.5Confident72 Ų7260.1 Ų60.144%0.43634%0.335SS..THydrogen-bonded Turntrans-64.2147.7169.2-89.40000110.3E73 V89 R92V71-E73 PolarHBondContact O-N 3.38Å; V71-V89 HydrophobicContact CG1-CB 4.17Å; V71-V89 HydrophobicContact CG1-CG1 3.65Å; V71-R92 HydrophobicContact CG1-CB 4.06Å
72L80.9Confident82.2Confident115 Ų11564.1 Ų64.160%0.60234%0.343SS*.THydrogen-bonded Turntrans66.6-0-176.4-61.3164.3000115.6K88 V89L72-K88 WeakPolarHBondContact O-CE 3.37Å; L72-V89 VanDerWaalsContact CA-O 3.32Å; L72-V89 WeakPolarHBondContact CA-O 3.37Å; L72-V89 PolarHBondContact N-O 2.93Å
73E81.2Confident82.4Confident109 Ų10964.5 Ų64.551%0.50935%0.347SS..  trans-98122.7176.9-124.1174.8-17300111.3P70 V71 T75P70-E73 HydrophobicContact CB-CB 4.23Å; P70-E73 WeakPolarHBondContact CB-OE2 3.45Å; P70-E73 WeakPolarHBondContact CG-OE2 3.28Å; V71-E73 PolarHBondContact O-N 3.38Å; E73-T75 PolarHBondContact O-N 3.01Å; E73-T75 PolarHBondContact O-OG1 3.04Å
74P82.5Confident82.7Confident30 Ų3065.8 Ų65.820%0.19535%0.352CS..EExtended strand (participates in β ladder)trans-69.1116.1174.829.5-34000109.5I25 I87I25-P74 HydrophobicContact CG2-CB 3.88Å; I25-P74 HydrophobicContact CG2-CG 3.69Å; P74-I87 CarbonylContact C-O 3.57Å; P74-I87 WeakPolarHBondContact CA-O 3.4Å
75T80.3Confident82.8Confident36 Ų3658.6 Ų58.622%0.22132%0.32CS..EExtended strand (participates in β ladder)trans-108.4126.5176.6-46.90000110V65 C69 E73 I87V65-T75 HydrophobicContact CG1-CG2 3.67Å; C69-T75 HydrophobicContact CB-CG2 4.38Å; C69-T75 WeakPolarHBondContact CB-OG1 3.22Å; C69-T75 VanDerWaalsContact SG-CG2 3.59Å; E73-T75 PolarHBondContact O-N 3.01Å; E73-T75 PolarHBondContact O-OG1 3.04Å; T75-I87 PolarHBondContact N-O 2.88Å; T75-I87 PolarHBondContact O-N 3.2Å; T75-I87 VanDerWaalsContact O-O 3.07Å
76G77.9Confident83Confident29 Ų2957.5 Ų57.530%0.29931%0.314SS..EExtended strand (participates in β ladder)trans161-176.117900000111.4L22L22-G76 WeakPolarHBondContact CD1-O 3.18Å; L22-G76 WeakPolarHBondContact CD2-O 3.34Å
77P84.8Confident83.2Confident35 Ų3557.5 Ų57.523%0.22731%0.314CS..EExtended strand (participates in β ladder)cis-84.6129.1-0.633-34000112.9A18 L19 Y84 H85A18-P77 HydrophobicContact CB-CB 3.5Å; A18-P77 VanDerWaalsContact CB-CB 3.5Å; A18-P77 HydrophobicContact CB-CG 4.13Å; L19-P77 HydrophobicContact CD2-CG 4.12Å; L19-P77 HydrophobicContact CG-CG 4.29Å; P77-Y84 HydrophobicContact CB-CD1 4Å; P77-Y84 HydrophobicContact CG-CD1 4.33Å; P77-H85 CarbonylContact C-O 3.54Å
78L84.9Confident83.4Confident40 Ų4059 Ų5921%0.20932%0.32CS..EExtended strand (participates in β ladder)trans-88.1115.7177.2-167.396.9000109.9A61 V65 T80 Y84 H85A61-L78 HydrophobicContact CB-CD2 3.85Å; V65-L78 HydrophobicContact CG2-CD1 3.92Å; L78-T80 HydrophobicContact CD2-CG2 3.86Å; L78-Y84 CarbonylContact O-C 3.54Å; L78-Y84 WeakPolarHBondContact O-CA 3.41Å; L78-H85 HydrophobicContact CB-CB 4.29Å; L78-H85 PolarHBondContact N-O 3.1Å; L78-H85 PolarHBondContact O-N 3.32Å
79H83.4Confident83.6Confident125 Ų12554.5 Ų54.558%0.57929%0.289SS*.EExtended strand (participates in β ladder)trans-74.7128.2175.6-17373.7000111Y84H79-Y84 HydrophobicContact CB-CD1 4.18Å; H79-Y84 HydrophobicContact CB-CE1 3.91Å; H79-Y84 AromaticContact ND1-CE1 3.61Å; H79-Y84 AromaticContact ND1-CE2 3.45Å; H79-Y84 WeakPolarHBondContact ND1-CE2 3.29Å; H79-Y84 AromaticContact ND1-CZ 3.23Å
80T82.4Confident84Confident25 Ų2556 Ų5615%0.15330%0.295CS..EExtended strand (participates in β ladder)trans-134.3171.5170.882.80000109.5L78 F82 G83 H85L78-T80 HydrophobicContact CD2-CG2 3.86Å; T80-F82 PolarHBondContact O-N 2.75Å; T80-F82 PolarHBondContact OG1-N 2.9Å; T80-F82 VanDerWaalsContact OG1-N 3.11Å; T80-G83 PolarHBondContact N-O 3.04Å; T80-G83 PolarHBondContact O-N 2.8Å; T80-G83 VanDerWaalsContact O-O 3.06Å; T80-H85 WeakPolarHBondContact CG2-CD2 3.39Å; T80-H85 PolarHBondContact OG1-CD2 3.45Å; T80-H85 VanDerWaalsContact OG1-CD2 3.24Å; T80-H85 PolarHBondContact OG1-NE2 2.88Å
81Q80.7Confident84.5Confident177 Ų17757.1 Ų57.183%0.82729%0.29SS*.THydrogen-bonded Turntrans-56.3-17.4172.252.4-171.9-23.900115
82F78.1Confident84.4Confident134 Ų13459.8 Ų59.859%0.58829%0.292SS*.THydrogen-bonded Turntrans-91.6-12.2175.2-59.8-72.4000113.5L11 T80L11-F82 HydrophobicContact CD1-CB 3.78Å; L11-F82 HydrophobicContact CD2-CB 4.44Å; T80-F82 PolarHBondContact O-N 2.75Å; T80-F82 PolarHBondContact OG1-N 2.9Å; T80-F82 VanDerWaalsContact OG1-N 3.11Å
83G87Confident84.4Confident9 Ų961.4 Ų61.49%0.09330%0.302CS..EExtended strand (participates in β ladder)trans128.6-148.3-17300000111.8T80T80-G83 PolarHBondContact N-O 3.04Å; T80-G83 PolarHBondContact O-N 2.8Å; T80-G83 VanDerWaalsContact O-O 3.06Å
84Y90.4Very high84.6Confident38 Ų3859.1 Ų59.115%0.14929%0.291CS..EExtended strand (participates in β ladder)trans-104.2130.2-177.6-68.5-96.8000110.5L11 V12 E15 A18 P77 L78 H79L11-Y84 WeakPolarHBondContact CA-O 3.39Å; V12-Y84 PolarHBondContact N-O 3.31Å; V12-Y84 PolarHBondContact O-N 3Å; E15-Y84 HydrophobicContact CB-CD1 4.19Å; E15-Y84 HydrophobicContact CB-CD2 4Å; E15-Y84 HydrophobicContact CB-CE1 3.68Å; E15-Y84 HydrophobicContact CB-CE2 3.52Å; E15-Y84 HydrophobicContact CB-CG 4.32Å; E15-Y84 HydrophobicContact CG-CD1 3.99Å; E15-Y84 HydrophobicContact CG-CE1 3.41Å; E15-Y84 VanDerWaalsContact CG-CE1 3.41Å; E15-Y84 HydrophobicContact CG-CE2 4.24Å; E15-Y84 PolarHBondContact OE2-OH 3.41Å; A18-Y84 HydrophobicContact CB-CG 4.28Å; P77-Y84 HydrophobicContact CB-CD1 4Å; P77-Y84 HydrophobicContact CG-CD1 4.33Å; L78-Y84 CarbonylContact O-C 3.54Å; L78-Y84 WeakPolarHBondContact O-CA 3.41Å; H79-Y84 HydrophobicContact CB-CD1 4.18Å; H79-Y84 HydrophobicContact CB-CE1 3.91Å; H79-Y84 AromaticContact ND1-CE1 3.61Å; H79-Y84 AromaticContact ND1-CE2 3.45Å; H79-Y84 WeakPolarHBondContact ND1-CE2 3.29Å; H79-Y84 AromaticContact ND1-CZ 3.23Å
85H87.3Confident84.7Confident14 Ų1460.6 Ų60.67%0.06530%0.296CS..EExtended strand (participates in β ladder)trans-111124.1-179.9-62.3-112.2000110.6H9 I10 L11 P77 L78 T80H9-H85 AromaticContact ND1-ND1 3.65Å; I10-H85 CarbonylContact O-C 3.58Å; I10-H85 VanDerWaalsContact O-CA 3.29Å; I10-H85 WeakPolarHBondContact O-CA 3.48Å; L11-H85 WeakPolarHBondContact CD1-CE1 3.3Å; L11-H85 WeakPolarHBondContact CD1-NE2 3.42Å; P77-H85 CarbonylContact C-O 3.54Å; L78-H85 HydrophobicContact CB-CB 4.29Å; L78-H85 PolarHBondContact N-O 3.1Å; L78-H85 PolarHBondContact O-N 3.32Å; T80-H85 WeakPolarHBondContact CG2-CD2 3.39Å; T80-H85 PolarHBondContact OG1-CD2 3.45Å; T80-H85 VanDerWaalsContact OG1-CD2 3.24Å; T80-H85 PolarHBondContact OG1-NE2 2.88Å
86I88.6Confident85Confident0 Ų061.9 Ų61.90%030%0.301CS..EExtended strand (participates in β ladder)trans-98.4133.4165.7-49.5174.8000107.2H9 I10 A18 L21 L22 I25 F31H9-I86 CarbonylContact C-O 3.51Å; H9-I86 WeakPolarHBondContact CA-O 3.31Å; I10-I86 HydrophobicContact CB-CB 4.29Å; I10-I86 PolarHBondContact N-O 3.45Å; I10-I86 PolarHBondContact O-N 3.25Å; A18-I86 HydrophobicContact CB-CD1 4.43Å; A18-I86 HydrophobicContact CB-CG1 4.42Å; A18-I86 WeakPolarHBondContact O-CD1 3.18Å; L21-I86 HydrophobicContact CB-CD1 3.53Å; L21-I86 HydrophobicContact CD1-CD1 4.16Å; L22-I86 HydrophobicContact CD1-CG2 3.7Å; I25-I86 HydrophobicContact CD1-CD1 4.49Å; I25-I86 HydrophobicContact CD1-CG2 4.26Å; F31-I86 HydrophobicContact CE2-CB 4.33Å; F31-I86 HydrophobicContact CE2-CG2 3.65Å; F31-I86 HydrophobicContact CZ-CB 4.27Å; F31-I86 HydrophobicContact CZ-CG2 4.03Å
87I88.5Confident85.4Confident1 Ų163.9 Ų63.91%0.00530%0.301CS..EExtended strand (participates in β ladder)trans-121.8134-175.2-49.9175.4000107.8A7 L8 F62 V65 V66 P74 T75A7-I87 HydrophobicContact CB-CG2 4.2Å; L8-I87 CarbonylContact O-C 3.59Å; L8-I87 WeakPolarHBondContact O-CA 3Å; F62-I87 HydrophobicContact CB-CD1 4.34Å; F62-I87 HydrophobicContact CD2-CD1 3.22Å; F62-I87 HydrophobicContact CD2-CG1 3.73Å; F62-I87 HydrophobicContact CE1-CG2 4.44Å; F62-I87 HydrophobicContact CE2-CB 4.24Å; F62-I87 HydrophobicContact CE2-CD1 3.49Å; F62-I87 VanDerWaalsContact CE2-CD1 3.49Å; F62-I87 HydrophobicContact CE2-CG1 3.47Å; F62-I87 VanDerWaalsContact CE2-CG1 3.47Å; F62-I87 HydrophobicContact CE2-CG2 3.84Å; F62-I87 HydrophobicContact CG-CD1 3.83Å; F62-I87 HydrophobicContact CZ-CD1 4.29Å; F62-I87 HydrophobicContact CZ-CG1 4.27Å; F62-I87 HydrophobicContact CZ-CG2 3.73Å; V65-I87 HydrophobicContact CB-CD1 4.06Å; V65-I87 HydrophobicContact CG1-CB 4.44Å; V65-I87 HydrophobicContact CG1-CD1 3.89Å; V66-I87 HydrophobicContact CG2-CG2 3.74Å; P74-I87 CarbonylContact C-O 3.57Å; P74-I87 WeakPolarHBondContact CA-O 3.4Å; T75-I87 PolarHBondContact N-O 2.88Å; T75-I87 PolarHBondContact O-N 3.2Å; T75-I87 VanDerWaalsContact O-O 3.07Å
88K87.3Confident85.4Confident50 Ų5065.7 Ų65.722%0.21731%0.305CS..EExtended strand (participates in β ladder)trans-129.9110.3171-176.9177.4-178.1176.50108.5A7 L8 F31 L72 L90A7-K88 CarbonylContact C-O 3.44Å; A7-K88 VanDerWaalsContact CA-O 3.29Å; A7-K88 WeakPolarHBondContact CA-O 3.29Å; L8-K88 HydrophobicContact CB-CB 4.44Å; L8-K88 PolarHBondContact N-O 2.83Å; L8-K88 PolarHBondContact O-N 3.05Å; F31-K88 HydrophobicContact CB-CD 4.31Å; F31-K88 HydrophobicContact CD2-CB 4.01Å; F31-K88 HydrophobicContact CD2-CD 4.04Å; F31-K88 HydrophobicContact CE1-CB 4.37Å; F31-K88 HydrophobicContact CE2-CB 3.78Å; F31-K88 HydrophobicContact CG-CB 4.43Å; F31-K88 HydrophobicContact CG-CD 4.21Å; F31-K88 HydrophobicContact CZ-CB 3.97Å; L72-K88 WeakPolarHBondContact O-CE 3.37Å; K88-L90 PolarHBondContact O-N 2.73Å
89V88.5Confident85.5Confident1 Ų167.4 Ų67.41%0.00631%0.312CS..EExtended strand (participates in β ladder)trans-74.9127.1178.1-167.10000108.2A7 V66 V71 L72A7-V89 HydrophobicContact CB-CG2 4.5Å; V66-V89 HydrophobicContact CB-CG2 4.17Å; V66-V89 HydrophobicContact CG1-CG1 4.08Å; V66-V89 HydrophobicContact CG1-CG2 3.98Å; V66-V89 HydrophobicContact CG2-CG2 4.2Å; V71-V89 HydrophobicContact CG1-CB 4.17Å; V71-V89 HydrophobicContact CG1-CG1 3.65Å; L72-V89 VanDerWaalsContact CA-O 3.32Å; L72-V89 WeakPolarHBondContact CA-O 3.37Å; L72-V89 PolarHBondContact N-O 2.93Å
90L87.3Confident85.6Confident65 Ų6563.3 Ų63.334%0.3429%0.293SS..EExtended strand (participates in β ladder)trans-87-49.3176.7-67.3175.7000110.7A6 L8 K88A6-L90 HydrophobicContact CB-CB 4.45Å; A6-L90 PolarHBondContact O-N 3.04Å; L8-L90 HydrophobicContact CD1-CD1 4.34Å; L8-L90 HydrophobicContact CD1-CD2 4.05Å; L8-L90 HydrophobicContact CD1-CG 4.39Å; L8-L90 HydrophobicContact CD2-CD1 3.84Å; L8-L90 HydrophobicContact CG-CD1 3.85Å; L8-L90 HydrophobicContact CG-CD2 4.23Å; L8-L90 HydrophobicContact CG-CG 4.01Å; K88-L90 PolarHBondContact O-N 2.73Å
91Y86.7Confident85.9Confident94 Ų9466.2 Ų66.237%0.36930%0.303SS..EExtended strand (participates in β ladder)trans-149.9162.1172.882.7-90.9000111.1A5 A6 E52 N93A5-Y91 VanDerWaalsContact CA-O 3.3Å; A5-Y91 WeakPolarHBondContact CA-O 3.42Å; A6-Y91 HydrophobicContact CB-CD1 3.48Å; A6-Y91 VanDerWaalsContact CB-CD1 3.48Å; A6-Y91 HydrophobicContact CB-CE1 3.25Å; A6-Y91 HydrophobicContact CB-CG 4.5Å; A6-Y91 PolarHBondContact N-O 3.24Å; A6-Y91 PolarHBondContact O-N 3.11Å; E52-Y91 WeakPolarHBondContact CG-OH 3.45Å; E52-Y91 PolarHBondContact OE1-OH 2.77Å; E52-Y91 PolarHBondContact OE2-OH 2.66Å; Y91-N93 HydrophobicContact CD2-CB 4.4Å; Y91-N93 HydrophobicContact CE2-CB 4.11Å
92R83.3Confident86.3Confident128 Ų12857 Ų5748%0.48326%0.26SS..EExtended strand (participates in β ladder)trans-137.8133175.6-171.4-176.974.7176.3-2.1108.8T4 A5 F67 V71T4-R92 CarbonylContact O-C 3.44Å; T4-R92 WeakPolarHBondContact O-CA 3.17Å; A5-R92 HydrophobicContact CB-CG 4.4Å; F67-R92 HydrophobicContact CD1-CG 4.09Å; F67-R92 HydrophobicContact CE1-CG 4.05Å; F67-R92 PolarHBondContact O-NH1 2.77Å; V71-R92 HydrophobicContact CG1-CB 4.06Å
93N82.4Confident87Confident150 Ų15050 Ų5080%0.80223%0.23SC*.  trans-123.60177.8-166.245.5000110.8K3 T4 Y91K3-N93 CarbonylContact C-O 3.52Å; K3-N93 WeakPolarHBondContact CA-O 3.18Å; T4-N93 PolarHBondContact N-O 2.94Å; T4-N93 PolarHBondContact O-N 3.05Å; T4-N93 VanDerWaalsContact O-O 3.13Å; Y91-N93 HydrophobicContact CD2-CB 4.4Å; Y91-N93 HydrophobicContact CE2-CB 4.11Å

Retrieved 93 of 93 residues in 146.5 ms (Link to these results)

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