G4VML2_SCHMA Loading...

10 kDa heat shock protein, mitochondrial

AlphaFold DB , UniProt , Accession G4VML2, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 102 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
1M38.9Very low71.2Confident242 Ų24293.3 Ų93.3100%1.19251%0.505SS*.  0100.20-76.6-142.6-8100108
2A44.1Very low72.9Confident72 Ų7294.7 Ų94.760%0.59551%0.511SS*.  trans-74.7128.5-176.800000109.7R4A2-R4 HydrophobicContact CB-CG 3.94Å; A2-R4 PolarHBondContact O-N 3.15Å
3A51.5Low74.3Confident71 Ų7196.5 Ų96.559%0.58751%0.507SS*.  trans-67.558.9179.200000112.4
4R58.6Low75.6Confident131 Ų13191.5 Ų91.549%0.49448%0.481SS..  trans-78.7-21.7-170.8-76.4179.8174.5175.90.5114.5A2 A10 P11A2-R4 HydrophobicContact CB-CG 3.94Å; A2-R4 PolarHBondContact O-N 3.15Å; R4-A10 WeakPolarHBondContact O-CA 3.49Å; R4-P11 WeakPolarHBondContact O-CD 3.48Å
5A68.3Low76.8Confident66 Ų6692 Ų9255%0.54547%0.474SS..  trans-121.5120-170.100000110.7F9 A10A5-F9 CarbonylContact C-O 3.6Å; A5-F9 WeakPolarHBondContact CA-O 3.37Å; A5-A10 HydrophobicContact CB-CB 4.11Å
6F79Confident78Confident54 Ų5486.3 Ų86.324%0.23744%0.444CS..BIsolated β-bridgetrans-105.5123.8170.7176.9-99.8000108.3K8 F9 L17 V47 A48 L83 Y88F6-K8 VanDerWaalsContact C-N 3.32Å; F6-K8 PolarHBondContact O-N 2.86Å; F6-F9 PolarHBondContact N-O 3.19Å; F6-F9 WeakPolarHBondContact O-CA 3.41Å; F6-F9 WeakPolarHBondContact O-CB 3.38Å; F6-F9 PolarHBondContact O-N 3.01Å; F6-L17 HydrophobicContact CD1-CD2 4.08Å; F6-V47 HydrophobicContact CD1-CG2 4.43Å; F6-V47 HydrophobicContact CD2-CB 4.38Å; F6-V47 HydrophobicContact CG-CB 4.39Å; F6-A48 HydrophobicContact CB-CB 3.81Å; F6-L83 HydrophobicContact CD1-CD1 4.15Å; F6-Y88 HydrophobicContact CE1-CD1 4.46Å; F6-Y88 AromaticContact CE1-CE1 3.69Å; F6-Y88 HydrophobicContact CE1-CE1 3.69Å; F6-Y88 AromaticContact CE1-CE2 3.89Å; F6-Y88 HydrophobicContact CE1-CE2 3.89Å; F6-Y88 AromaticContact CE1-CZ 3.37Å; F6-Y88 VanDerWaalsContact CE1-OH 3.32Å; F6-Y88 WeakPolarHBondContact CE1-OH 3.31Å; F6-Y88 HydrophobicContact CZ-CE1 4.1Å; F6-Y88 AromaticContact CZ-CZ 3.84Å; F6-Y88 WeakPolarHBondContact CZ-OH 3.28Å
7K83.1Confident79Confident68 Ų6881.2 Ų81.230%0.29642%0.418SS..THydrogen-bonded Turntrans49.245.8-178.6-64.8173.9164.5176.10114.1F9 L83 D84 N86 Y88K7-F9 PolarHBondContact O-N 3.28Å; K7-F9 VanDerWaalsContact O-N 3.08Å; K7-L83 HydrophobicContact CD-CB 4.03Å; K7-L83 PolarHBondContact NZ-O 2.9Å; K7-D84 HydrophobicContact CD-CB 4.1Å; K7-D84 WeakPolarHBondContact CD-OD2 3.23Å; K7-D84 WeakPolarHBondContact CE-OD2 3.44Å; K7-D84 VanDerWaalsContact CG-OD2 3.29Å; K7-D84 WeakPolarHBondContact CG-OD2 3.34Å; K7-D84 IonicContact NZ-OD2 3.1Å; K7-N86 PolarHBondContact NZ-ND2 3.17Å; K7-Y88 PolarHBondContact NZ-OH 2.93Å; K7-Y88 VanDerWaalsContact NZ-OH 3.11Å
8K84.9Confident79.9Confident212 Ų21276.7 Ų76.792%0.92240%0.395SS*.THydrogen-bonded Turntrans6110.8-174.1-53.4177.21791750114.9F6F6-K8 VanDerWaalsContact C-N 3.32Å; F6-K8 PolarHBondContact O-N 2.86Å
9F89.5Confident80.6Confident55 Ų5576.7 Ų76.724%0.24139%0.393CS..BIsolated β-bridgetrans-101.5115.8172.8-169.2-87.2000109.7A5 F6 K7 P11 L17 V81 L83 L90A5-F9 CarbonylContact C-O 3.6Å; A5-F9 WeakPolarHBondContact CA-O 3.37Å; F6-F9 PolarHBondContact N-O 3.19Å; F6-F9 WeakPolarHBondContact O-CA 3.41Å; F6-F9 WeakPolarHBondContact O-CB 3.38Å; F6-F9 PolarHBondContact O-N 3.01Å; K7-F9 PolarHBondContact O-N 3.28Å; K7-F9 VanDerWaalsContact O-N 3.08Å; F9-P11 HydrophobicContact CD1-CG 4.36Å; F9-P11 HydrophobicContact CE1-CG 4.26Å; F9-L17 HydrophobicContact CD1-CD1 4.46Å; F9-L17 HydrophobicContact CD1-CD2 3.94Å; F9-L17 HydrophobicContact CE1-CD1 4.11Å; F9-L17 HydrophobicContact CE1-CD2 4.39Å; F9-V81 HydrophobicContact CD2-CG1 4.28Å; F9-V81 HydrophobicContact CE2-CG1 3.78Å; F9-V81 HydrophobicContact CZ-CG1 3.99Å; F9-V81 HydrophobicContact CZ-CG2 4.24Å; F9-L83 HydrophobicContact CB-CD1 3.59Å; F9-L83 HydrophobicContact CB-CD2 3.93Å; F9-L83 HydrophobicContact CB-CG 4.43Å; F9-L83 HydrophobicContact CD1-CD1 4.25Å; F9-L83 HydrophobicContact CD2-CD1 4.31Å; F9-L83 HydrophobicContact CD2-CD2 3.72Å; F9-L83 HydrophobicContact CG-CD1 3.81Å; F9-L83 HydrophobicContact CG-CD2 4.01Å; F9-L90 HydrophobicContact CE1-CD1 4.19Å; F9-L90 HydrophobicContact CZ-CD2 4.37Å
10A91.3Very high81.2Confident49 Ų4975.2 Ų75.241%0.40538%0.382SS..  trans-114.5110.5178.900000109.9R4 A5R4-A10 WeakPolarHBondContact O-CA 3.49Å; A5-A10 HydrophobicContact CB-CB 4.11Å
11P93.5Very high81.6Confident6 Ų674.6 Ų74.64%0.03938%0.377CS..  trans-59142.7173.9-23.935.1000111.8R4 F9 R15 L17 A48 G50 L90R4-P11 WeakPolarHBondContact O-CD 3.48Å; F9-P11 HydrophobicContact CD1-CG 4.36Å; F9-P11 HydrophobicContact CE1-CG 4.26Å; P11-R15 HydrophobicContact CB-CB 3.87Å; P11-R15 VanDerWaalsContact CB-O 3.23Å; P11-R15 WeakPolarHBondContact CB-O 3.24Å; P11-L17 HydrophobicContact CG-CB 3.93Å; P11-A48 HydrophobicContact CG-CB 3.9Å; P11-G50 WeakPolarHBondContact O-CA 3.44Å; P11-L90 HydrophobicContact CB-CD1 4.1Å; P11-L90 HydrophobicContact CG-CD1 4.2Å
12L92.1Very high83.8Confident110 Ų11072 Ų7258%0.57636%0.362SS*.  trans-100.9143.1-179.5-60.1-179.1000111.5D14 R15L12-D14 PolarHBondContact O-N 3.34Å; L12-R15 VanDerWaalsContact O-CB 3.26Å; L12-R15 WeakPolarHBondContact O-CB 3.29Å; L12-R15 WeakPolarHBondContact O-CD 3.48Å; L12-R15 WeakPolarHBondContact O-CG 3.44Å; L12-R15 PolarHBondContact O-N 2.87Å; L12-R15 PolarHBondContact O-NH1 2.9Å; L12-R15 VanDerWaalsContact O-NH1 3.17Å
13Y91.2Very high85.7Confident118 Ų11870.1 Ų70.146%0.46335%0.347SS..THydrogen-bonded Turntrans57.2-125.7179.7-57.1-81.5000112.5R15 G50 P51 G52Y13-R15 VanDerWaalsContact C-N 3.25Å; Y13-R15 PolarHBondContact O-N 3.04Å; Y13-G50 CarbonylContact O-C 3.55Å; Y13-G50 VanDerWaalsContact O-C 3.25Å; Y13-G50 WeakPolarHBondContact O-CA 3.32Å; Y13-P51 WeakPolarHBondContact O-CD 3.46Å; Y13-G52 CarbonylContact C-O 3.53Å; Y13-G52 VanDerWaalsContact CA-O 3.28Å; Y13-G52 WeakPolarHBondContact CA-O 3.34Å; Y13-G52 WeakPolarHBondContact O-CA 3.21Å; Y13-G52 PolarHBondContact O-N 3.39Å
14D92.1Very high87Confident27 Ų2773.5 Ų73.514%0.14435%0.35CS..THydrogen-bonded Turntrans-84.513.2-18064.8-30.3000113.3L12 E93L12-D14 PolarHBondContact O-N 3.34Å; D14-E93 HydrophobicContact CB-CB 4.43Å; D14-E93 WeakPolarHBondContact O-CB 3.32Å; D14-E93 PolarHBondContact O-N 2.88Å
15R94.3Very high88Confident99 Ų9970.8 Ų70.837%0.37435%0.348SS..EExtended strand (participates in β ladder)trans-79.6139-179.6-67.5173177.674.80.2111.4P11 L12 Y13 G50 L90 F91P11-R15 HydrophobicContact CB-CB 3.87Å; P11-R15 VanDerWaalsContact CB-O 3.23Å; P11-R15 WeakPolarHBondContact CB-O 3.24Å; L12-R15 VanDerWaalsContact O-CB 3.26Å; L12-R15 WeakPolarHBondContact O-CB 3.29Å; L12-R15 WeakPolarHBondContact O-CD 3.48Å; L12-R15 WeakPolarHBondContact O-CG 3.44Å; L12-R15 PolarHBondContact O-N 2.87Å; L12-R15 PolarHBondContact O-NH1 2.9Å; L12-R15 VanDerWaalsContact O-NH1 3.17Å; Y13-R15 VanDerWaalsContact C-N 3.25Å; Y13-R15 PolarHBondContact O-N 3.04Å; R15-G50 PolarHBondContact O-N 3.13Å; R15-L90 HydrophobicContact CB-CD1 3.97Å; R15-L90 HydrophobicContact CB-CG 4.25Å; R15-F91 CarbonylContact C-O 3.55Å; R15-F91 WeakPolarHBondContact CA-O 3.13Å
16V94.9Very high88.7Confident0 Ų076.1 Ų76.10%036%0.355CS..EExtended strand (participates in β ladder)trans-125.8123.1179.8-175.20000108.7V18 V46 H49 V65 L90 F91 E93 I96V16-V18 HydrophobicContact CG1-CG1 3.94Å; V16-V46 HydrophobicContact CG1-CB 4.44Å; V16-V46 HydrophobicContact CG1-CG1 3.67Å; V16-V46 HydrophobicContact CG1-CG2 4.02Å; V16-H49 HydrophobicContact CG1-CB 4.44Å; V16-H49 HydrophobicContact CG2-CB 4.26Å; V16-V65 HydrophobicContact CG1-CG2 3.95Å; V16-V65 HydrophobicContact CG2-CG2 3.86Å; V16-L90 WeakPolarHBondContact O-CA 3.44Å; V16-F91 PolarHBondContact N-O 3.03Å; V16-F91 PolarHBondContact O-N 3.1Å; V16-E93 HydrophobicContact CG2-CB 4.18Å; V16-I96 HydrophobicContact CB-CD1 3.91Å; V16-I96 HydrophobicContact CG1-CD1 3.93Å; V16-I96 HydrophobicContact CG2-CD1 4.06Å
17L95.3Very high88.8Confident0 Ų075.5 Ų75.50%036%0.357CS..EExtended strand (participates in β ladder)trans-90.5126.7173.9-171.172.8000108.8F6 F9 P11 V47 A48 V81 L83 Y88 F89 L90F6-L17 HydrophobicContact CD1-CD2 4.08Å; F9-L17 HydrophobicContact CD1-CD1 4.46Å; F9-L17 HydrophobicContact CD1-CD2 3.94Å; F9-L17 HydrophobicContact CE1-CD1 4.11Å; F9-L17 HydrophobicContact CE1-CD2 4.39Å; P11-L17 HydrophobicContact CG-CB 3.93Å; L17-V47 HydrophobicContact CB-CG2 3.97Å; L17-V47 HydrophobicContact CD2-CG2 3.64Å; L17-V47 HydrophobicContact CG-CG2 3.59Å; L17-V47 VanDerWaalsContact O-CG2 3.26Å; L17-V47 WeakPolarHBondContact O-CG2 3.29Å; L17-V47 PolarHBondContact O-N 3.29Å; L17-A48 HydrophobicContact CB-CB 4.03Å; L17-A48 HydrophobicContact CD2-CB 4.34Å; L17-A48 PolarHBondContact N-O 2.9Å; L17-A48 PolarHBondContact O-N 3.28Å; L17-V81 HydrophobicContact CD1-CB 4.43Å; L17-L83 HydrophobicContact CD2-CD1 3.84Å; L17-Y88 HydrophobicContact CD2-CG 4.48Å; L17-F89 WeakPolarHBondContact CA-O 3.21Å; L17-L90 HydrophobicContact CB-CD1 4.13Å; L17-L90 HydrophobicContact CD1-CB 4.4Å; L17-L90 HydrophobicContact CD1-CD1 4.09Å
18V95.2Very high88.7Confident0 Ų082.6 Ų82.60%039%0.388CS..EExtended strand (participates in β ladder)trans-127.5152.5-178.5-55.60000110.8V16 A44 T45 V46 V71 L73 Y88 F89 F91V16-V18 HydrophobicContact CG1-CG1 3.94Å; V18-A44 HydrophobicContact CB-CB 3.92Å; V18-A44 HydrophobicContact CG2-CB 4.03Å; V18-T45 CarbonylContact C-O 3.37Å; V18-T45 VanDerWaalsContact CA-O 3.26Å; V18-T45 WeakPolarHBondContact CA-O 3.24Å; V18-V46 HydrophobicContact CG1-CG2 4.17Å; V18-V71 HydrophobicContact CG1-CG2 4.11Å; V18-L73 HydrophobicContact CG1-CD2 4.45Å; V18-L73 HydrophobicContact CG2-CD1 3.88Å; V18-L73 HydrophobicContact CG2-CD2 4.02Å; V18-Y88 WeakPolarHBondContact O-CA 3.41Å; V18-F89 HydrophobicContact CG2-CB 4.03Å; V18-F89 WeakPolarHBondContact CG2-O 3.22Å; V18-F89 PolarHBondContact N-O 3.45Å; V18-F89 PolarHBondContact O-N 3.11Å; V18-F91 HydrophobicContact CG2-CD2 3.8Å; V18-F91 HydrophobicContact CG2-CE2 3.97Å
19Q94Very high88.6Confident78 Ų7876 Ų7636%0.36438%0.379SS..EExtended strand (participates in β ladder)trans-112.8119.7169.7-171.6173.20.200108.4A44 T45 V47 Y88Q19-A44 CarbonylContact O-C 3.53Å; Q19-A44 VanDerWaalsContact O-CA 3.22Å; Q19-A44 WeakPolarHBondContact O-CA 3.37Å; Q19-A44 VanDerWaalsContact O-CB 3.27Å; Q19-A44 WeakPolarHBondContact O-CB 3.07Å; Q19-T45 PolarHBondContact N-O 2.88Å; Q19-T45 PolarHBondContact O-N 3Å; Q19-V47 HydrophobicContact CB-CG1 4.01Å; Q19-Y88 HydrophobicContact CB-CD1 3.85Å; Q19-Y88 HydrophobicContact CB-CE1 3.94Å; Q19-Y88 HydrophobicContact CG-CD1 4.18Å; Q19-Y88 HydrophobicContact CG-CE1 4.03Å
20R93Very high88.3Confident45 Ų4576 Ų7617%0.1740%0.395CS..EExtended strand (participates in β ladder)trans-65.4148.3176.2-75-178.9175.7156.53.8110.5V41 A44 L73 F89R20-V41 VanDerWaalsContact CD-O 3.24Å; R20-V41 WeakPolarHBondContact CD-O 3.27Å; R20-V41 PolarHBondContact NE-O 2.82Å; R20-A44 HydrophobicContact CG-CB 4.38Å; R20-L73 HydrophobicContact CG-CD1 4.03Å; R20-F89 HydrophobicContact CG-CD2 3.94Å; R20-F89 HydrophobicContact CG-CE2 4.12Å
21F89.9Confident88Confident63 Ų6379.5 Ų79.528%0.27641%0.406SS..PPolyproline II helixtrans-68.9157.7169.2-62.7-34.6000111.7V41 E43 T45 K70F21-V41 HydrophobicContact CB-CG1 4.01Å; F21-V41 WeakPolarHBondContact O-CG2 3.22Å; F21-E43 HydrophobicContact CD2-CB 3.41Å; F21-E43 VanDerWaalsContact CD2-CB 3.41Å; F21-E43 HydrophobicContact CE2-CB 3.77Å; F21-E43 HydrophobicContact CG-CB 4.44Å; F21-E43 PolarHBondContact N-O 3.49Å; F21-T45 WeakPolarHBondContact CE1-OG1 3.37Å; F21-T45 WeakPolarHBondContact CZ-OG1 3.46Å; F21-K70 HydrophobicContact CE2-CD 4.34Å; F21-K70 HydrophobicContact CZ-CD 4.03Å; F21-K70 HydrophobicContact CZ-CG 4.01Å
22E84.8Confident87.5Confident188 Ų18886 Ų8688%0.87944%0.437SS*.PPolyproline II helixtrans-66.4137.3173.3-65.4-174.2173.300109.9
23A83Confident87Confident33 Ų3382.9 Ų82.927%0.27342%0.421SS..PPolyproline II helixtrans-69.6135.5177.500000110.4T25 K38 V41A23-T25 PolarHBondContact O-N 2.63Å; A23-T25 VanDerWaalsContact O-N 3.16Å; A23-K38 HydrophobicContact CB-CB 3.99Å; A23-K38 HydrophobicContact CB-CD 3.63Å; A23-K38 HydrophobicContact CB-CG 4.29Å; A23-V41 VanDerWaalsContact CA-CG2 3.46Å; A23-V41 HydrophobicContact CB-CG2 3.62Å
24E78.7Confident86.7Confident141 Ų14181.3 Ų81.366%0.65943%0.425SS*.PPolyproline II helixtrans-53.3123.1176.7-70.1-171.116700110.6K38E24-K38 WeakPolarHBondContact O-CE 3.43Å
25T80.4Confident86.1Confident74 Ų7486.2 Ų86.245%0.45445%0.447SS..SBendtrans-86.6-18.1-179.2630000112.4A23 M32 I33A23-T25 PolarHBondContact O-N 2.63Å; A23-T25 VanDerWaalsContact O-N 3.16Å; T25-M32 WeakPolarHBondContact O-CA 3.47Å; T25-I33 PolarHBondContact O-N 3.07Å
26R82.3Confident85.4Confident179 Ų17991.6 Ų91.668%0.67547%0.473SS*.BIsolated β-bridgetrans-133.9131.3-176.9-64.9-177.8-178.6-175.6-0.4109.7I31R26-I31 WeakPolarHBondContact CA-O 3.42Å
27S81.1Confident84.7Confident41 Ų4194.9 Ų94.929%0.28750%0.5SS..  trans-67.5164.117063.60000111.4G29 G30 I31S27-G29 PolarHBondContact O-N 3.48Å; S27-G30 PolarHBondContact O-N 3.35Å; S27-I31 PolarHBondContact N-O 3.28Å; S27-I31 PolarHBondContact OG-N 3.26Å; S27-I31 PolarHBondContact OG-O 3.16Å
28K81Confident83.6Confident217 Ų21796.6 Ų96.694%0.94351%0.508SS*.THydrogen-bonded Turntrans-53.7-24.7175.4-65.7-176.4-179.9179.40113.9
29G82.6Confident82.8Confident72 Ų7299.5 Ų99.574%0.74254%0.537SS*.THydrogen-bonded Turntrans-87.24.1176.300000115.1S27 I31S27-G29 PolarHBondContact O-N 3.48Å; G29-I31 VanDerWaalsContact C-N 3.35Å
30G83.5Confident82Confident55 Ų55101.9 Ų101.957%0.56755%0.547SS*.SBendtrans83.61.4-179.900000115.3S27S27-G30 PolarHBondContact O-N 3.35Å
31I84.5Confident81.9Confident124 Ų124101.3 Ų101.364%0.63655%0.548SS*.PPolyproline II helixtrans-77.4131.8177.7-55171.9000109.5R26 S27 G29R26-I31 WeakPolarHBondContact CA-O 3.42Å; S27-I31 PolarHBondContact N-O 3.28Å; S27-I31 PolarHBondContact OG-N 3.26Å; S27-I31 PolarHBondContact OG-O 3.16Å; G29-I31 VanDerWaalsContact C-N 3.35Å
32M83.7Confident82Confident141 Ų141100 Ų10070%0.69554%0.544SS*.BIsolated β-bridgetrans-68.7127.3175.2-173.1176.2179.500110.9T25T25-M32 WeakPolarHBondContact O-CA 3.47Å
33I81.7Confident82.4Confident45 Ų4595.1 Ų95.123%0.23152%0.521CS..PPolyproline II helixtrans-88.9122.3179.7-57175.4000108.3T25 A37 K38T25-I33 PolarHBondContact O-N 3.07Å; I33-A37 HydrophobicContact CG2-CB 4.12Å; I33-K38 HydrophobicContact CB-CG 4.44Å; I33-K38 HydrophobicContact CG2-CG 3.79Å; I33-K38 VanDerWaalsContact O-CE 3.23Å; I33-K38 WeakPolarHBondContact O-CE 3.39Å
34P83.8Confident83Confident85 Ų8593.6 Ų93.655%0.55251%0.508SS*.PPolyproline II helixtrans-64.6141.3178.226-32000110.4K36 A37 K38P34-K36 PolarHBondContact O-N 3.01Å; P34-A37 HydrophobicContact CG-CB 3.87Å; P34-A37 PolarHBondContact O-N 3.02Å; P34-K38 PolarHBondContact O-N 2.62Å
35E80.6Confident83.8Confident130 Ų13088.7 Ų88.761%0.60749%0.488SS*.G310 helixtrans-52.6-34-177.2-63-57149.100113.3A37 K38E35-A37 VanDerWaalsContact C-N 3.27Å; E35-A37 PolarHBondContact O-N 2.82Å; E35-K38 WeakPolarHBondContact O-CB 3.5Å; E35-K38 PolarHBondContact O-N 2.8Å; E35-K38 IonicContact OE1-NZ 2.97Å; E35-K38 PolarHBondContact OE1-NZ 3.1Å; E35-K38 WeakPolarHBondContact OE2-CD 3.48Å; E35-K38 WeakPolarHBondContact OE2-CE 3.44Å; E35-K38 IonicContact OE2-NZ 3.77Å; E35-K38 PolarHBondContact OE2-NZ 2.74Å
36K79.8Confident84.5Confident213 Ų21385.2 Ų85.293%0.92647%0.466SS*.G310 helixtrans-66.4-25.7177.9-66.5-174.1179.3-178.10114.1P34P34-K36 PolarHBondContact O-N 3.01Å
37A79.2Confident85.1Confident69 Ų6977.6 Ų77.657%0.5744%0.44SS*.G310 helixtrans-89.8-12.7177.600000112.2I33 P34 E35 G39I33-A37 HydrophobicContact CG2-CB 4.12Å; P34-A37 HydrophobicContact CG-CB 3.87Å; P34-A37 PolarHBondContact O-N 3.02Å; E35-A37 VanDerWaalsContact C-N 3.27Å; E35-A37 PolarHBondContact O-N 2.82Å; A37-G39 PolarHBondContact O-N 3.45Å; A37-G39 VanDerWaalsContact O-N 3.13Å
38K72.3Confident85.7Confident36 Ų3675.7 Ų75.716%0.15743%0.426CS..  trans-73.9106.6175-60.2-170.8-161.51640108.3A23 E24 I33 P34 E35A23-K38 HydrophobicContact CB-CB 3.99Å; A23-K38 HydrophobicContact CB-CD 3.63Å; A23-K38 HydrophobicContact CB-CG 4.29Å; E24-K38 WeakPolarHBondContact O-CE 3.43Å; I33-K38 HydrophobicContact CB-CG 4.44Å; I33-K38 HydrophobicContact CG2-CG 3.79Å; I33-K38 VanDerWaalsContact O-CE 3.23Å; I33-K38 WeakPolarHBondContact O-CE 3.39Å; P34-K38 PolarHBondContact O-N 2.62Å; E35-K38 WeakPolarHBondContact O-CB 3.5Å; E35-K38 PolarHBondContact O-N 2.8Å; E35-K38 IonicContact OE1-NZ 2.97Å; E35-K38 PolarHBondContact OE1-NZ 3.1Å; E35-K38 WeakPolarHBondContact OE2-CD 3.48Å; E35-K38 WeakPolarHBondContact OE2-CE 3.44Å; E35-K38 IonicContact OE2-NZ 3.77Å; E35-K38 PolarHBondContact OE2-NZ 2.74Å
39G78.2Confident86.3Confident60 Ų6066.7 Ų66.762%0.61939%0.388SS*.PPolyproline II helixtrans-61.7172.7170.900000111.6A37 V41A37-G39 PolarHBondContact O-N 3.45Å; A37-G39 VanDerWaalsContact O-N 3.13Å; G39-V41 PolarHBondContact O-N 2.88Å
40K78.9Confident86.7Confident129 Ų12963.3 Ų63.356%0.56135%0.352SS*.PPolyproline II helixtrans-63.3126.3169.4-65.5176-174.5170.60108.4L42K40-L42 PolarHBondContact O-N 3.1Å
41V89.3Confident87Confident32 Ų3262.7 Ų62.719%0.19434%0.339CS..PPolyproline II helixtrans-67.4121.1170.7-173.70000108.2R20 F21 A23 G39 E43R20-V41 VanDerWaalsContact CD-O 3.24Å; R20-V41 WeakPolarHBondContact CD-O 3.27Å; R20-V41 PolarHBondContact NE-O 2.82Å; F21-V41 HydrophobicContact CB-CG1 4.01Å; F21-V41 WeakPolarHBondContact O-CG2 3.22Å; A23-V41 VanDerWaalsContact CA-CG2 3.46Å; A23-V41 HydrophobicContact CB-CG2 3.62Å; G39-V41 PolarHBondContact O-N 2.88Å; V41-E43 VanDerWaalsContact C-N 3.32Å; V41-E43 HydrophobicContact CG1-CB 4.17Å
42L92.8Very high87.4Confident36 Ų3656.9 Ų56.919%0.18831%0.309CS..  trans-85.9-11.3-179.4-58.3-177.1000111.9K40 F72 L73 E75K40-L42 PolarHBondContact O-N 3.1Å; L42-F72 HydrophobicContact CB-CD2 4.15Å; L42-F72 HydrophobicContact CB-CE2 3.58Å; L42-F72 HydrophobicContact CB-CZ 3.84Å; L42-F72 HydrophobicContact CD1-CE1 4.38Å; L42-F72 HydrophobicContact CD1-CE2 4.21Å; L42-F72 HydrophobicContact CD1-CZ 3.66Å; L42-F72 HydrophobicContact CG-CZ 4.42Å; L42-L73 VanDerWaalsContact O-CB 3.29Å; L42-L73 WeakPolarHBondContact O-CB 3.32Å; L42-L73 WeakPolarHBondContact O-CG 3.34Å; L42-L73 PolarHBondContact O-N 2.71Å; L42-E75 HydrophobicContact CD1-CG 3.9Å; L42-E75 HydrophobicContact CD2-CB 4.42Å; L42-E75 HydrophobicContact CD2-CG 4.04Å
43E94Very high87.7Confident86 Ų8652.7 Ų52.740%0.40229%0.294SS..EExtended strand (participates in β ladder)trans-89138.4174.2-61.9178.7-163.300111.2F21 V41 F72 F100F21-E43 HydrophobicContact CD2-CB 3.41Å; F21-E43 VanDerWaalsContact CD2-CB 3.41Å; F21-E43 HydrophobicContact CE2-CB 3.77Å; F21-E43 HydrophobicContact CG-CB 4.44Å; F21-E43 PolarHBondContact N-O 3.49Å; V41-E43 VanDerWaalsContact C-N 3.32Å; V41-E43 HydrophobicContact CG1-CB 4.17Å; E43-F72 HydrophobicContact CG-CD2 4.3Å; E43-F100 HydrophobicContact CG-CE2 4.12Å; E43-F100 HydrophobicContact CG-CZ 3.95Å
44A95.6Very high88Confident0 Ų058.2 Ų58.20%031%0.312CS..EExtended strand (participates in β ladder)trans-150.3160.6-179.500000112.3V18 Q19 R20 K70 V71 L73V18-A44 HydrophobicContact CB-CB 3.92Å; V18-A44 HydrophobicContact CG2-CB 4.03Å; Q19-A44 CarbonylContact O-C 3.53Å; Q19-A44 VanDerWaalsContact O-CA 3.22Å; Q19-A44 WeakPolarHBondContact O-CA 3.37Å; Q19-A44 VanDerWaalsContact O-CB 3.27Å; Q19-A44 WeakPolarHBondContact O-CB 3.07Å; R20-A44 HydrophobicContact CG-CB 4.38Å; A44-K70 WeakPolarHBondContact O-CA 3.29Å; A44-V71 HydrophobicContact CB-CG2 4.3Å; A44-V71 PolarHBondContact N-O 3.18Å; A44-V71 PolarHBondContact O-N 2.85Å; A44-L73 HydrophobicContact CB-CD1 3.55Å; A44-L73 HydrophobicContact CB-CD2 4.44Å; A44-L73 HydrophobicContact CB-CG 3.97Å
45T94.7Very high88.3Confident38 Ų3856.7 Ų56.723%0.23330%0.299CS..EExtended strand (participates in β ladder)trans-103.9136.3169.6-64.50000110.5V18 Q19 F21 V47 D69V18-T45 CarbonylContact C-O 3.37Å; V18-T45 VanDerWaalsContact CA-O 3.26Å; V18-T45 WeakPolarHBondContact CA-O 3.24Å; Q19-T45 PolarHBondContact N-O 2.88Å; Q19-T45 PolarHBondContact O-N 3Å; F21-T45 WeakPolarHBondContact CE1-OG1 3.37Å; F21-T45 WeakPolarHBondContact CZ-OG1 3.46Å; T45-V47 PolarHBondContact O-N 2.89Å; T45-D69 WeakPolarHBondContact CA-O 3.21Å
46V94.9Very high88.8Confident1 Ų160.4 Ų60.41%0.00632%0.316CS..EExtended strand (participates in β ladder)trans-71.7122.4172.9179.60000109.9V16 V18 V65 N66 G68 D69 V71V16-V46 HydrophobicContact CG1-CB 4.44Å; V16-V46 HydrophobicContact CG1-CG1 3.67Å; V16-V46 HydrophobicContact CG1-CG2 4.02Å; V18-V46 HydrophobicContact CG1-CG2 4.17Å; V46-V65 HydrophobicContact CG2-CB 4.28Å; V46-V65 HydrophobicContact CG2-CG2 4.34Å; V46-N66 WeakPolarHBondContact CB-O 3.36Å; V46-G68 PolarHBondContact O-N 2.82Å; V46-D69 HydrophobicContact CG2-CB 4.39Å; V46-D69 PolarHBondContact N-O 3.2Å; V46-V71 HydrophobicContact CG2-CG1 3.75Å; V46-V71 HydrophobicContact CG2-CG2 4.05Å
47V94.1Very high89.3Confident20 Ų2058.5 Ų58.512%0.12131%0.308CS..EExtended strand (participates in β ladder)trans-107.1-26.2179.6-66.40000113F6 L17 Q19 T45 Y88F6-V47 HydrophobicContact CD1-CG2 4.43Å; F6-V47 HydrophobicContact CD2-CB 4.38Å; F6-V47 HydrophobicContact CG-CB 4.39Å; L17-V47 HydrophobicContact CB-CG2 3.97Å; L17-V47 HydrophobicContact CD2-CG2 3.64Å; L17-V47 HydrophobicContact CG-CG2 3.59Å; L17-V47 VanDerWaalsContact O-CG2 3.26Å; L17-V47 WeakPolarHBondContact O-CG2 3.29Å; L17-V47 PolarHBondContact O-N 3.29Å; Q19-V47 HydrophobicContact CB-CG1 4.01Å; T45-V47 PolarHBondContact O-N 2.89Å; V47-Y88 HydrophobicContact CG1-CE1 4.41Å; V47-Y88 HydrophobicContact CG2-CD1 3.92Å; V47-Y88 HydrophobicContact CG2-CE1 4.24Å
48A93.8Very high89.7Confident0 Ų057.5 Ų57.50%030%0.304CS..EExtended strand (participates in β ladder)trans-156.5156.1172.100000110.5F6 P11 L17F6-A48 HydrophobicContact CB-CB 3.81Å; P11-A48 HydrophobicContact CG-CB 3.9Å; L17-A48 HydrophobicContact CB-CB 4.03Å; L17-A48 HydrophobicContact CD2-CB 4.34Å; L17-A48 PolarHBondContact N-O 2.9Å; L17-A48 PolarHBondContact O-N 3.28Å
49H93.9Very high90.6Very high29 Ų2961.4 Ų61.413%0.13432%0.323CS..EExtended strand (participates in β ladder)trans-142.6155.3172.162.681.6000110.5V16 V63V16-H49 HydrophobicContact CG1-CB 4.44Å; V16-H49 HydrophobicContact CG2-CB 4.26Å; H49-V63 HydrophobicContact CB-CG2 3.95Å; H49-V63 VanDerWaalsContact ND1-CG2 3.26Å; H49-V63 WeakPolarHBondContact ND1-CG2 3.5Å
50G92.6Very high91.1Very high0 Ų062.3 Ų62.30%032%0.316CS..  trans-74.9177.8174.100000112P11 Y13 R15 G52P11-G50 WeakPolarHBondContact O-CA 3.44Å; Y13-G50 CarbonylContact O-C 3.55Å; Y13-G50 VanDerWaalsContact O-C 3.25Å; Y13-G50 WeakPolarHBondContact O-CA 3.32Å; R15-G50 PolarHBondContact O-N 3.13Å; G50-G52 PolarHBondContact O-N 2.89Å
51P89.7Confident91.7Very high43 Ų4359.6 Ų59.628%0.27931%0.31SS..SBendtrans-65.5-16.617928.9-36.8000114Y13 V60Y13-P51 WeakPolarHBondContact O-CD 3.46Å; P51-V60 HydrophobicContact CB-CG1 4.33Å; P51-V60 WeakPolarHBondContact O-CG1 3.44Å
52G91.2Very high91.7Very high1 Ų162.4 Ų62.41%0.0133%0.329CS..  trans110175.6-172.800000113.4Y13 G50 V61Y13-G52 CarbonylContact C-O 3.53Å; Y13-G52 VanDerWaalsContact CA-O 3.28Å; Y13-G52 WeakPolarHBondContact CA-O 3.34Å; Y13-G52 WeakPolarHBondContact O-CA 3.21Å; Y13-G52 PolarHBondContact O-N 3.39Å; G50-G52 PolarHBondContact O-N 2.89Å; G52-V61 CarbonylContact C-O 3.25Å; G52-V61 WeakPolarHBondContact CA-O 3.49Å
53S90.3Very high91.7Very high54 Ų5461.5 Ų61.538%0.37833%0.325SS..EExtended strand (participates in β ladder)trans-78.8167.5179.9-166.30000111.6V60 V61S53-V60 CarbonylContact O-C 3.6Å; S53-V60 WeakPolarHBondContact O-CA 3.26Å; S53-V61 PolarHBondContact N-O 3.23Å; S53-V61 PolarHBondContact O-N 3.41Å
54R89.4Confident91.5Very high160 Ų16062.4 Ų62.460%0.60434%0.34SS*.EExtended strand (participates in β ladder)trans-103.6132169.9-68.9-175.5-179.1-175.7-0.7109.5E59R54-E59 CarbonylContact C-O 3.18Å; R54-E59 VanDerWaalsContact CA-O 3.31Å; R54-E59 WeakPolarHBondContact CA-O 3.43Å
55N89.5Confident91.3Very high53 Ų5362.8 Ų62.828%0.28334%0.342SS..  trans-76.2175.1171.16913.3000111K57 G58 E59 V61N55-K57 PolarHBondContact O-N 2.83Å; N55-K57 VanDerWaalsContact O-N 3.11Å; N55-K57 WeakPolarHBondContact OD1-CA 3.34Å; N55-K57 WeakPolarHBondContact OD1-CB 3.23Å; N55-K57 PolarHBondContact OD1-N 2.97Å; N55-G58 PolarHBondContact O-N 2.88Å; N55-G58 PolarHBondContact OD1-N 2.8Å; N55-G58 VanDerWaalsContact OD1-N 3.1Å; N55-E59 PolarHBondContact N-O 2.95Å; N55-E59 PolarHBondContact ND2-OE2 2.87Å; N55-E59 PolarHBondContact OD1-N 2.89Å; N55-E59 PolarHBondContact OD1-O 2.94Å; N55-V61 HydrophobicContact CB-CG2 3.9Å
56E90.1Very high91.2Very high208 Ų20865.4 Ų65.497%0.97236%0.355SS*.THydrogen-bonded Turntrans-60.5-20.4178.3-62.5-179.8170.900113.5G58E56-G58 VanDerWaalsContact C-N 3.33Å
57K91.2Very high91Very high174 Ų17468.5 Ų68.576%0.75737%0.373SS*.THydrogen-bonded Turntrans-85.9-4.4175.9-58.3-179.1180178.70113N55 E59N55-K57 PolarHBondContact O-N 2.83Å; N55-K57 VanDerWaalsContact O-N 3.11Å; N55-K57 WeakPolarHBondContact OD1-CA 3.34Å; N55-K57 WeakPolarHBondContact OD1-CB 3.23Å; N55-K57 PolarHBondContact OD1-N 2.97Å; K57-E59 VanDerWaalsContact C-N 3.32Å; K57-E59 HydrophobicContact CB-CG 4.3Å
58G88Confident91Very high47 Ų4769.9 Ų69.949%0.48539%0.392SS..SBendtrans81.94.5-176.600000114.7N55 E56N55-G58 PolarHBondContact O-N 2.88Å; N55-G58 PolarHBondContact OD1-N 2.8Å; N55-G58 VanDerWaalsContact OD1-N 3.1Å; E56-G58 VanDerWaalsContact C-N 3.33Å
59E90.5Very high91Very high119 Ų11971.3 Ų71.356%0.55640%0.399SS*.  trans-78.8146.6176.1-55.7167.7158.100110.1R54 N55 K57 V61R54-E59 CarbonylContact C-O 3.18Å; R54-E59 VanDerWaalsContact CA-O 3.31Å; R54-E59 WeakPolarHBondContact CA-O 3.43Å; N55-E59 PolarHBondContact N-O 2.95Å; N55-E59 PolarHBondContact ND2-OE2 2.87Å; N55-E59 PolarHBondContact OD1-N 2.89Å; N55-E59 PolarHBondContact OD1-O 2.94Å; K57-E59 VanDerWaalsContact C-N 3.32Å; K57-E59 HydrophobicContact CB-CG 4.3Å; E59-V61 PolarHBondContact O-N 3.1Å
60V89.1Confident91.1Very high78 Ų7874.8 Ų74.847%0.47341%0.414SS..EExtended strand (participates in β ladder)trans-81.2116.8177.9-179.70000109.2P51 S53 P62P51-V60 HydrophobicContact CB-CG1 4.33Å; P51-V60 WeakPolarHBondContact O-CG1 3.44Å; S53-V60 CarbonylContact O-C 3.6Å; S53-V60 WeakPolarHBondContact O-CA 3.26Å; V60-P62 WeakPolarHBondContact O-CD 3.26Å
61V90.8Very high91.2Very high73 Ų7374.8 Ų74.844%0.44241%0.414SS..EExtended strand (participates in β ladder)trans-85.4111.4168.7-178.60000107.1G52 S53 N55 E59G52-V61 CarbonylContact C-O 3.25Å; G52-V61 WeakPolarHBondContact CA-O 3.49Å; S53-V61 PolarHBondContact N-O 3.23Å; S53-V61 PolarHBondContact O-N 3.41Å; N55-V61 HydrophobicContact CB-CG2 3.9Å; E59-V61 PolarHBondContact O-N 3.1Å
62P90.5Very high91.5Very high91 Ų9176 Ų7659%0.59142%0.415SS*.  trans-65154.3-177.929.2-35.1000111.1V60V60-P62 WeakPolarHBondContact O-CD 3.26Å
63V91.1Very high91.7Very high17 Ų1775.9 Ų75.910%0.10341%0.414CS..  trans-66.4150.2174-58.10000111.4H49 V65 E93H49-V63 HydrophobicContact CB-CG2 3.95Å; H49-V63 VanDerWaalsContact ND1-CG2 3.26Å; H49-V63 WeakPolarHBondContact ND1-CG2 3.5Å; V63-V65 VanDerWaalsContact C-N 3.32Å; V63-V65 VanDerWaalsContact CG2-O 3.23Å; V63-V65 WeakPolarHBondContact CG2-O 3.49Å; V63-E93 WeakPolarHBondContact CA-OE1 3.38Å; V63-E93 WeakPolarHBondContact CA-OE2 3.12Å; V63-E93 HydrophobicContact CB-CG 4.45Å; V63-E93 WeakPolarHBondContact CG1-OE2 3.38Å
64C90.6Very high91.9Very high104 Ų10474.4 Ų74.470%0.70340%0.403SS*.SBendtrans-82.2-10179.4-58.80000113.2E93C64-E93 WeakPolarHBondContact CB-OE1 3.4Å; C64-E93 PolarHBondContact N-OE1 3.02Å; C64-E93 PolarHBondContact SG-OE1 3.04Å
65V91.9Very high91.9Very high9 Ų971.9 Ų71.96%0.05540%0.398CS..  trans-111.1142.3-178.3-62.80000111.5V16 V46 V63 V71V16-V65 HydrophobicContact CG1-CG2 3.95Å; V16-V65 HydrophobicContact CG2-CG2 3.86Å; V46-V65 HydrophobicContact CG2-CB 4.28Å; V46-V65 HydrophobicContact CG2-CG2 4.34Å; V63-V65 VanDerWaalsContact C-N 3.32Å; V63-V65 VanDerWaalsContact CG2-O 3.23Å; V63-V65 WeakPolarHBondContact CG2-O 3.49Å; V65-V71 HydrophobicContact CG1-CG1 4.09Å
66N91.1Very high92Very high93 Ų9377.7 Ų77.750%0.49742%0.417SS..  trans-108.6159.5176-66.6-55.1000110.9V46 G68 D69V46-N66 WeakPolarHBondContact CB-O 3.36Å; N66-G68 PolarHBondContact O-N 2.8Å; N66-D69 PolarHBondContact N-OD2 2.82Å; N66-D69 WeakPolarHBondContact O-CB 3.35Å; N66-D69 PolarHBondContact O-N 2.81Å; N66-D69 VanDerWaalsContact O-N 3.14Å
67V92.5Very high92Very high66 Ų6670.5 Ų70.540%0.440%0.399SS..THydrogen-bonded Turntrans-59.3129.6171.1-178.40000109.7
68G92.5Very high92Very high49 Ų4963.7 Ų63.751%0.50538%0.378SS..THydrogen-bonded Turntrans97.1-12.3-176.800000114.7V46 N66V46-G68 PolarHBondContact O-N 2.82Å; N66-G68 PolarHBondContact O-N 2.8Å
69D94.4Very high92.4Very high29 Ų2965.9 Ų65.916%0.15538%0.383CS..  trans-66.7142.3175.9-72.6-25.2000111.4T45 V46 N66 K99T45-D69 WeakPolarHBondContact CA-O 3.21Å; V46-D69 HydrophobicContact CG2-CB 4.39Å; V46-D69 PolarHBondContact N-O 3.2Å; N66-D69 PolarHBondContact N-OD2 2.82Å; N66-D69 WeakPolarHBondContact O-CB 3.35Å; N66-D69 PolarHBondContact O-N 2.81Å; N66-D69 VanDerWaalsContact O-N 3.14Å; D69-K99 HydrophobicContact CB-CD 4.22Å; D69-K99 HydrophobicContact CB-CG 4.46Å; D69-K99 VanDerWaalsContact OD1-CE 3.29Å; D69-K99 WeakPolarHBondContact OD1-CE 3.29Å; D69-K99 IonicContact OD1-NZ 3.45Å; D69-K99 PolarHBondContact OD1-NZ 2.73Å; D69-K99 VanDerWaalsContact OD2-CE 3.25Å; D69-K99 WeakPolarHBondContact OD2-CE 3.32Å; D69-K99 IonicContact OD2-NZ 3.82Å; D69-K99 PolarHBondContact OD2-NZ 2.77Å
70K95.8Very high92.6Very high102 Ų10265.3 Ų65.344%0.44338%0.378SS..EExtended strand (participates in β ladder)trans-87.8131.6169.8-62.8-172.1-179.7176.20109.4F21 A44 K99 F100F21-K70 HydrophobicContact CE2-CD 4.34Å; F21-K70 HydrophobicContact CZ-CD 4.03Å; F21-K70 HydrophobicContact CZ-CG 4.01Å; A44-K70 WeakPolarHBondContact O-CA 3.29Å; K70-K99 WeakPolarHBondContact O-CA 3.35Å; K70-F100 HydrophobicContact CB-CB 4.03Å; K70-F100 HydrophobicContact CB-CD2 3.85Å; K70-F100 HydrophobicContact CB-CG 4.3Å; K70-F100 PolarHBondContact O-N 3.11Å
71V95.8Very high92.8Very high0 Ų062.7 Ų62.70%036%0.362CS..EExtended strand (participates in β ladder)trans-131.1152.9-176.3-64.60000111.7V18 A44 V46 V65 L73 I96 A98V18-V71 HydrophobicContact CG1-CG2 4.11Å; A44-V71 HydrophobicContact CB-CG2 4.3Å; A44-V71 PolarHBondContact N-O 3.18Å; A44-V71 PolarHBondContact O-N 2.85Å; V46-V71 HydrophobicContact CG2-CG1 3.75Å; V46-V71 HydrophobicContact CG2-CG2 4.05Å; V65-V71 HydrophobicContact CG1-CG1 4.09Å; V71-L73 HydrophobicContact CG2-CD2 4.02Å; V71-I96 HydrophobicContact CB-CG2 3.83Å; V71-I96 HydrophobicContact CG1-CG2 4.07Å; V71-I96 HydrophobicContact CG2-CG2 4.47Å; V71-A98 CarbonylContact C-O 3.55Å; V71-A98 VanDerWaalsContact CA-O 3.29Å; V71-A98 WeakPolarHBondContact CA-O 3.46Å
72F95.5Very high92.8Very high68 Ų6863.2 Ų63.230%0.29837%0.366SS..EExtended strand (participates in β ladder)trans-101.3122.1172.2-167-103.9000109.8L42 E43 L97 A98 F100L42-F72 HydrophobicContact CB-CD2 4.15Å; L42-F72 HydrophobicContact CB-CE2 3.58Å; L42-F72 HydrophobicContact CB-CZ 3.84Å; L42-F72 HydrophobicContact CD1-CE1 4.38Å; L42-F72 HydrophobicContact CD1-CE2 4.21Å; L42-F72 HydrophobicContact CD1-CZ 3.66Å; L42-F72 HydrophobicContact CG-CZ 4.42Å; E43-F72 HydrophobicContact CG-CD2 4.3Å; F72-L97 HydrophobicContact CD1-CB 4.08Å; F72-L97 HydrophobicContact CD1-CD1 3.88Å; F72-L97 HydrophobicContact CE1-CD1 3.98Å; F72-L97 PolarHBondContact O-N 2.8Å; F72-A98 HydrophobicContact CB-CB 4.14Å; F72-A98 PolarHBondContact N-O 3.24Å; F72-F100 HydrophobicContact CB-CE2 4.14Å; F72-F100 HydrophobicContact CB-CZ 4.48Å; F72-F100 HydrophobicContact CD2-CZ 4.34Å
73L95.5Very high92.9Very high0 Ų060 Ų600%034%0.343CS..PPolyproline II helixtrans-95.9150.5-174.9-57.3177.8000111V18 R20 L42 A44 V71 F91V18-L73 HydrophobicContact CG1-CD2 4.45Å; V18-L73 HydrophobicContact CG2-CD1 3.88Å; V18-L73 HydrophobicContact CG2-CD2 4.02Å; R20-L73 HydrophobicContact CG-CD1 4.03Å; L42-L73 VanDerWaalsContact O-CB 3.29Å; L42-L73 WeakPolarHBondContact O-CB 3.32Å; L42-L73 WeakPolarHBondContact O-CG 3.34Å; L42-L73 PolarHBondContact O-N 2.71Å; A44-L73 HydrophobicContact CB-CD1 3.55Å; A44-L73 HydrophobicContact CB-CD2 4.44Å; A44-L73 HydrophobicContact CB-CG 3.97Å; V71-L73 HydrophobicContact CG2-CD2 4.02Å; L73-F91 HydrophobicContact CB-CZ 4.37Å; L73-F91 HydrophobicContact CD1-CE2 3.77Å; L73-F91 HydrophobicContact CD1-CZ 4.15Å; L73-F91 HydrophobicContact CD2-CD2 3.96Å; L73-F91 HydrophobicContact CD2-CE2 3.96Å; L73-F91 HydrophobicContact CD2-CG 4.4Å; L73-F91 HydrophobicContact CD2-CZ 4.41Å; L73-F91 HydrophobicContact CG-CE2 4.34Å
74P94.6Very high92.8Very high22 Ų2264.4 Ų64.414%0.14337%0.366CS..PPolyproline II helixtrans-68153.8167.830.6-34.6000110.8Y76 F91 D95 L97P74-Y76 WeakPolarHBondContact CG-O 3.4Å; P74-Y76 PolarHBondContact O-N 2.89Å; P74-F91 HydrophobicContact CG-CD1 4.18Å; P74-F91 HydrophobicContact CG-CE1 3.84Å; P74-D95 WeakPolarHBondContact CD-O 3.48Å; P74-D95 VanDerWaalsContact CG-O 3.32Å; P74-D95 WeakPolarHBondContact CG-O 3.26Å; P74-L97 HydrophobicContact CB-CD1 4.19Å; P74-L97 HydrophobicContact CB-CG 4.33Å
75E90.2Very high92.7Very high108 Ų10868.5 Ų68.551%0.50538%0.375SS..SBendtrans-62.2-29.3176.5-66.2-174.9166.500113L42L42-E75 HydrophobicContact CD1-CG 3.9Å; L42-E75 HydrophobicContact CD2-CB 4.42Å; L42-E75 HydrophobicContact CD2-CG 4.04Å
76Y90.9Very high92.6Very high174 Ų17471.4 Ų71.468%0.68239%0.39SS*.SBendtrans-120.6157.5-175-55-80.1000111.2P74P74-Y76 WeakPolarHBondContact CG-O 3.4Å; P74-Y76 PolarHBondContact O-N 2.89Å
77G90.5Very high92.7Very high57 Ų5771.9 Ų71.959%0.58839%0.39SS*.  trans85.6-173.1-174.200000112.5F91G77-F91 VanDerWaalsContact C-CE1 3.47Å
78G91.5Very high92.8Very high31 Ų3169 Ų6932%0.3237%0.372SS..  trans76.9137.5-171.400000112.9L90 F91G78-L90 CarbonylContact C-O 3.54Å; G78-L90 WeakPolarHBondContact CA-O 3.18Å; G78-F91 VanDerWaalsContact CA-CE1 3.42Å; G78-F91 VanDerWaalsContact N-CE1 3.34Å
79T95.3Very high92.9Very high94 Ų9468.1 Ų68.158%0.57735%0.354SS*.EExtended strand (participates in β ladder)trans-97.6127.3175.1-57.70000109.3V81 F89 L90T79-V81 PolarHBondContact O-N 3.44Å; T79-F89 CarbonylContact O-C 3.58Å; T79-F89 WeakPolarHBondContact O-CA 3.43Å; T79-L90 PolarHBondContact N-O 3.21Å; T79-L90 PolarHBondContact O-N 2.89Å
80K94Very high92.9Very high107 Ų10768 Ų6847%0.46535%0.353SS..EExtended strand (participates in β ladder)trans-67.6131.3172.6179.1172.6172164.40109.9E87 F89K80-E87 WeakPolarHBondContact CE-OE1 3.32Å; K80-E87 VanDerWaalsContact CE-OE2 3.24Å; K80-E87 WeakPolarHBondContact CE-OE2 3.42Å; K80-E87 IonicContact NZ-OE1 2.7Å; K80-E87 PolarHBondContact NZ-OE1 3.39Å; K80-E87 IonicContact NZ-OE2 2.88Å; K80-E87 PolarHBondContact NZ-OE2 2.83Å; K80-F89 HydrophobicContact CB-CD1 4.29Å; K80-F89 HydrophobicContact CB-CE1 4.01Å; K80-F89 HydrophobicContact CG-CE1 4.33Å
81V93.5Very high92.9Very high22 Ų2263.3 Ų63.313%0.13333%0.333CS..EExtended strand (participates in β ladder)trans-128.4133.2176.2-175.20000107.8F9 L17 T79 L83 Y88 L90F9-V81 HydrophobicContact CD2-CG1 4.28Å; F9-V81 HydrophobicContact CE2-CG1 3.78Å; F9-V81 HydrophobicContact CZ-CG1 3.99Å; F9-V81 HydrophobicContact CZ-CG2 4.24Å; L17-V81 HydrophobicContact CD1-CB 4.43Å; T79-V81 PolarHBondContact O-N 3.44Å; V81-L83 HydrophobicContact CG1-CD1 4.4Å; V81-L83 HydrophobicContact CG1-CD2 3.89Å; V81-L83 HydrophobicContact CG1-CG 3.92Å; V81-Y88 PolarHBondContact N-O 3.17Å; V81-Y88 WeakPolarHBondContact O-CA 3.26Å; V81-Y88 PolarHBondContact O-N 2.83Å; V81-Y88 VanDerWaalsContact O-O 3.09Å; V81-L90 HydrophobicContact CG2-CB 4.05Å
82V92.5Very high92.8Very high85 Ų8569.4 Ų69.452%0.51536%0.356SS..EExtended strand (participates in β ladder)trans-107.9122.3176.3-177.40000108.4N86V82-N86 WeakPolarHBondContact CA-O 3.25Å
83L91.7Very high92.7Very high23 Ų2367.9 Ų67.912%0.1235%0.35CS..EExtended strand (participates in β ladder)trans-130.7120.7179.7-55.6172.4000109.8F6 K7 F9 L17 V81 E85 N86 Y88F6-L83 HydrophobicContact CD1-CD1 4.15Å; K7-L83 HydrophobicContact CD-CB 4.03Å; K7-L83 PolarHBondContact NZ-O 2.9Å; F9-L83 HydrophobicContact CB-CD1 3.59Å; F9-L83 HydrophobicContact CB-CD2 3.93Å; F9-L83 HydrophobicContact CB-CG 4.43Å; F9-L83 HydrophobicContact CD1-CD1 4.25Å; F9-L83 HydrophobicContact CD2-CD1 4.31Å; F9-L83 HydrophobicContact CD2-CD2 3.72Å; F9-L83 HydrophobicContact CG-CD1 3.81Å; F9-L83 HydrophobicContact CG-CD2 4.01Å; L17-L83 HydrophobicContact CD2-CD1 3.84Å; V81-L83 HydrophobicContact CG1-CD1 4.4Å; V81-L83 HydrophobicContact CG1-CD2 3.89Å; V81-L83 HydrophobicContact CG1-CG 3.92Å; L83-E85 VanDerWaalsContact C-N 3.32Å; L83-E85 PolarHBondContact O-N 2.77Å; L83-N86 PolarHBondContact N-O 3.34Å; L83-N86 WeakPolarHBondContact O-CB 3.23Å; L83-N86 PolarHBondContact O-N 2.7Å; L83-N86 VanDerWaalsContact O-N 3.1Å; L83-Y88 HydrophobicContact CB-CD2 3.89Å; L83-Y88 HydrophobicContact CB-CE2 3.78Å; L83-Y88 HydrophobicContact CD1-CD2 4.01Å; L83-Y88 HydrophobicContact CD1-CE2 4.36Å; L83-Y88 HydrophobicContact CG-CD2 4.04Å; L83-Y88 HydrophobicContact CG-CE2 4.39Å
84D89.3Confident92.5Very high110 Ų11073.1 Ų73.159%0.58838%0.382SS*.THydrogen-bonded Turntrans45.156.6-174.2-51.7-27.4000111.5K7 N86K7-D84 HydrophobicContact CD-CB 4.1Å; K7-D84 WeakPolarHBondContact CD-OD2 3.23Å; K7-D84 WeakPolarHBondContact CE-OD2 3.44Å; K7-D84 VanDerWaalsContact CG-OD2 3.29Å; K7-D84 WeakPolarHBondContact CG-OD2 3.34Å; K7-D84 IonicContact NZ-OD2 3.1Å; D84-N86 PolarHBondContact O-N 3.14Å; D84-N86 PolarHBondContact O-ND2 3.24Å
85E88.1Confident92.6Very high190 Ų19074.4 Ų74.489%0.88839%0.387SS*.THydrogen-bonded Turntrans63.64177.9-54178.2169.900115.8L83L83-E85 VanDerWaalsContact C-N 3.32Å; L83-E85 PolarHBondContact O-N 2.77Å
86N90.3Very high92.8Very high70 Ų7070.4 Ų70.437%0.37437%0.369SS..EExtended strand (participates in β ladder)trans-103.4142177.7-67.7-79000111.1K7 V82 L83 D84 Y88K7-N86 PolarHBondContact NZ-ND2 3.17Å; V82-N86 WeakPolarHBondContact CA-O 3.25Å; L83-N86 PolarHBondContact N-O 3.34Å; L83-N86 WeakPolarHBondContact O-CB 3.23Å; L83-N86 PolarHBondContact O-N 2.7Å; L83-N86 VanDerWaalsContact O-N 3.1Å; D84-N86 PolarHBondContact O-N 3.14Å; D84-N86 PolarHBondContact O-ND2 3.24Å; N86-Y88 HydrophobicContact CB-CD2 4.45Å; N86-Y88 HydrophobicContact CB-CE2 3.51Å; N86-Y88 WeakPolarHBondContact CB-OH 3.43Å; N86-Y88 WeakPolarHBondContact O-CD2 3.21Å; N86-Y88 WeakPolarHBondContact O-CE2 3.5Å
87E92.2Very high93Very high103 Ų10367.4 Ų67.448%0.48136%0.364SS..EExtended strand (participates in β ladder)trans-88.3127.5178.7-57.6-165.2173.300111.7K80K80-E87 WeakPolarHBondContact CE-OE1 3.32Å; K80-E87 VanDerWaalsContact CE-OE2 3.24Å; K80-E87 WeakPolarHBondContact CE-OE2 3.42Å; K80-E87 IonicContact NZ-OE1 2.7Å; K80-E87 PolarHBondContact NZ-OE1 3.39Å; K80-E87 IonicContact NZ-OE2 2.88Å; K80-E87 PolarHBondContact NZ-OE2 2.83Å
88Y94.4Very high93.2Very high6 Ų667.1 Ų67.12%0.02436%0.356CS..EExtended strand (participates in β ladder)trans-126.9165174.2-58.1-83000109.8F6 K7 L17 V18 Q19 V47 V81 L83 N86F6-Y88 HydrophobicContact CE1-CD1 4.46Å; F6-Y88 AromaticContact CE1-CE1 3.69Å; F6-Y88 HydrophobicContact CE1-CE1 3.69Å; F6-Y88 AromaticContact CE1-CE2 3.89Å; F6-Y88 HydrophobicContact CE1-CE2 3.89Å; F6-Y88 AromaticContact CE1-CZ 3.37Å; F6-Y88 VanDerWaalsContact CE1-OH 3.32Å; F6-Y88 WeakPolarHBondContact CE1-OH 3.31Å; F6-Y88 HydrophobicContact CZ-CE1 4.1Å; F6-Y88 AromaticContact CZ-CZ 3.84Å; F6-Y88 WeakPolarHBondContact CZ-OH 3.28Å; K7-Y88 PolarHBondContact NZ-OH 2.93Å; K7-Y88 VanDerWaalsContact NZ-OH 3.11Å; L17-Y88 HydrophobicContact CD2-CG 4.48Å; V18-Y88 WeakPolarHBondContact O-CA 3.41Å; Q19-Y88 HydrophobicContact CB-CD1 3.85Å; Q19-Y88 HydrophobicContact CB-CE1 3.94Å; Q19-Y88 HydrophobicContact CG-CD1 4.18Å; Q19-Y88 HydrophobicContact CG-CE1 4.03Å; V47-Y88 HydrophobicContact CG1-CE1 4.41Å; V47-Y88 HydrophobicContact CG2-CD1 3.92Å; V47-Y88 HydrophobicContact CG2-CE1 4.24Å; V81-Y88 PolarHBondContact N-O 3.17Å; V81-Y88 WeakPolarHBondContact O-CA 3.26Å; V81-Y88 PolarHBondContact O-N 2.83Å; V81-Y88 VanDerWaalsContact O-O 3.09Å; L83-Y88 HydrophobicContact CB-CD2 3.89Å; L83-Y88 HydrophobicContact CB-CE2 3.78Å; L83-Y88 HydrophobicContact CD1-CD2 4.01Å; L83-Y88 HydrophobicContact CD1-CE2 4.36Å; L83-Y88 HydrophobicContact CG-CD2 4.04Å; L83-Y88 HydrophobicContact CG-CE2 4.39Å; N86-Y88 HydrophobicContact CB-CD2 4.45Å; N86-Y88 HydrophobicContact CB-CE2 3.51Å; N86-Y88 WeakPolarHBondContact CB-OH 3.43Å; N86-Y88 WeakPolarHBondContact O-CD2 3.21Å; N86-Y88 WeakPolarHBondContact O-CE2 3.5Å
89F94.7Very high93.3Very high30 Ų3069.9 Ų69.913%0.13236%0.359CS..EExtended strand (participates in β ladder)trans-128.2137.6175.9-64.1-90.6000109.9L17 V18 R20 T79 K80 F91L17-F89 WeakPolarHBondContact CA-O 3.21Å; V18-F89 HydrophobicContact CG2-CB 4.03Å; V18-F89 WeakPolarHBondContact CG2-O 3.22Å; V18-F89 PolarHBondContact N-O 3.45Å; V18-F89 PolarHBondContact O-N 3.11Å; R20-F89 HydrophobicContact CG-CD2 3.94Å; R20-F89 HydrophobicContact CG-CE2 4.12Å; T79-F89 CarbonylContact O-C 3.58Å; T79-F89 WeakPolarHBondContact O-CA 3.43Å; K80-F89 HydrophobicContact CB-CD1 4.29Å; K80-F89 HydrophobicContact CB-CE1 4.01Å; K80-F89 HydrophobicContact CG-CE1 4.33Å; F89-F91 HydrophobicContact CB-CD2 4.12Å; F89-F91 HydrophobicContact CB-CE2 3.55Å; F89-F91 HydrophobicContact CG-CE2 4.46Å
90L95Very high93.2Very high26 Ų2669.4 Ų69.414%0.13635%0.349CS..EExtended strand (participates in β ladder)trans-108.4115.7179.8-169.270.2000109F9 P11 R15 V16 L17 G78 T79 V81F9-L90 HydrophobicContact CE1-CD1 4.19Å; F9-L90 HydrophobicContact CZ-CD2 4.37Å; P11-L90 HydrophobicContact CB-CD1 4.1Å; P11-L90 HydrophobicContact CG-CD1 4.2Å; R15-L90 HydrophobicContact CB-CD1 3.97Å; R15-L90 HydrophobicContact CB-CG 4.25Å; V16-L90 WeakPolarHBondContact O-CA 3.44Å; L17-L90 HydrophobicContact CB-CD1 4.13Å; L17-L90 HydrophobicContact CD1-CB 4.4Å; L17-L90 HydrophobicContact CD1-CD1 4.09Å; G78-L90 CarbonylContact C-O 3.54Å; G78-L90 WeakPolarHBondContact CA-O 3.18Å; T79-L90 PolarHBondContact N-O 3.21Å; T79-L90 PolarHBondContact O-N 2.89Å; V81-L90 HydrophobicContact CG2-CB 4.05Å
91F95.9Very high92.8Very high4 Ų473 Ų732%0.01837%0.368CS..EExtended strand (participates in β ladder)trans-111.8162.6176.3-73-93.1000110.3R15 V16 V18 L73 P74 G77 G78 F89 D95 I96R15-F91 CarbonylContact C-O 3.55Å; R15-F91 WeakPolarHBondContact CA-O 3.13Å; V16-F91 PolarHBondContact N-O 3.03Å; V16-F91 PolarHBondContact O-N 3.1Å; V18-F91 HydrophobicContact CG2-CD2 3.8Å; V18-F91 HydrophobicContact CG2-CE2 3.97Å; L73-F91 HydrophobicContact CB-CZ 4.37Å; L73-F91 HydrophobicContact CD1-CE2 3.77Å; L73-F91 HydrophobicContact CD1-CZ 4.15Å; L73-F91 HydrophobicContact CD2-CD2 3.96Å; L73-F91 HydrophobicContact CD2-CE2 3.96Å; L73-F91 HydrophobicContact CD2-CG 4.4Å; L73-F91 HydrophobicContact CD2-CZ 4.41Å; L73-F91 HydrophobicContact CG-CE2 4.34Å; P74-F91 HydrophobicContact CG-CD1 4.18Å; P74-F91 HydrophobicContact CG-CE1 3.84Å; G77-F91 VanDerWaalsContact C-CE1 3.47Å; G78-F91 VanDerWaalsContact CA-CE1 3.42Å; G78-F91 VanDerWaalsContact N-CE1 3.34Å; F89-F91 HydrophobicContact CB-CD2 4.12Å; F89-F91 HydrophobicContact CB-CE2 3.55Å; F89-F91 HydrophobicContact CG-CE2 4.46Å; F91-D95 HydrophobicContact CD1-CB 4.41Å; F91-I96 HydrophobicContact CB-CG1 4.35Å
92R94.4Very high91.6Very high128 Ų12882.6 Ų82.648%0.48342%0.418SS..EExtended strand (participates in β ladder)trans-80.9148.9158.3-66.2178.4-70.1-163.84.1108.5T94 D95R92-T94 PolarHBondContact O-N 3.38Å; R92-D95 WeakPolarHBondContact CB-OD2 3.37Å; R92-D95 IonicContact CZ-OD2 2.63Å; R92-D95 IonicContact NE-OD1 3.53Å; R92-D95 IonicContact NE-OD2 3.78Å; R92-D95 PolarHBondContact NE-OD2 2.94Å; R92-D95 VanDerWaalsContact NE-OD2 3.1Å; R92-D95 IonicContact NH2-OD1 2.8Å; R92-D95 PolarHBondContact NH2-OD1 3.43Å; R92-D95 IonicContact NH2-OD2 2.62Å; R92-D95 WeakPolarHBondContact O-CB 3.2Å; R92-D95 PolarHBondContact O-N 2.78Å
93E92.1Very high91.6Very high36 Ų3682.5 Ų82.517%0.16841%0.413CS..G310 helixtrans-53.6-41.2174.2-175.2-170.6175.500111.9D14 V16 V63 C64 D95 I96D14-E93 HydrophobicContact CB-CB 4.43Å; D14-E93 WeakPolarHBondContact O-CB 3.32Å; D14-E93 PolarHBondContact O-N 2.88Å; V16-E93 HydrophobicContact CG2-CB 4.18Å; V63-E93 WeakPolarHBondContact CA-OE1 3.38Å; V63-E93 WeakPolarHBondContact CA-OE2 3.12Å; V63-E93 HydrophobicContact CB-CG 4.45Å; V63-E93 WeakPolarHBondContact CG1-OE2 3.38Å; C64-E93 WeakPolarHBondContact CB-OE1 3.4Å; C64-E93 PolarHBondContact N-OE1 3.02Å; C64-E93 PolarHBondContact SG-OE1 3.04Å; E93-D95 PolarHBondContact O-N 3.23Å; E93-I96 WeakPolarHBondContact O-CB 2.99Å; E93-I96 PolarHBondContact O-N 2.91Å; E93-I96 VanDerWaalsContact O-N 3.1Å
94T92.7Very high91.6Very high110 Ų11085.6 Ų85.668%0.67543%0.429SS*.G310 helixtrans-66.1-19.6178.958.50000114R92R92-T94 PolarHBondContact O-N 3.38Å
95D94.8Very high91.7Very high48 Ų4884.2 Ų84.226%0.25742%0.42SS..G310 helixtrans-86.4-16.6178.5-58.3-28.3000111.1P74 F91 R92 E93 L97P74-D95 WeakPolarHBondContact CD-O 3.48Å; P74-D95 VanDerWaalsContact CG-O 3.32Å; P74-D95 WeakPolarHBondContact CG-O 3.26Å; F91-D95 HydrophobicContact CD1-CB 4.41Å; R92-D95 WeakPolarHBondContact CB-OD2 3.37Å; R92-D95 IonicContact CZ-OD2 2.63Å; R92-D95 IonicContact NE-OD1 3.53Å; R92-D95 IonicContact NE-OD2 3.78Å; R92-D95 PolarHBondContact NE-OD2 2.94Å; R92-D95 VanDerWaalsContact NE-OD2 3.1Å; R92-D95 IonicContact NH2-OD1 2.8Å; R92-D95 PolarHBondContact NH2-OD1 3.43Å; R92-D95 IonicContact NH2-OD2 2.62Å; R92-D95 WeakPolarHBondContact O-CB 3.2Å; R92-D95 PolarHBondContact O-N 2.78Å; E93-D95 PolarHBondContact O-N 3.23Å; D95-L97 PolarHBondContact O-N 3.08Å
96I94.9Very high91.9Very high24 Ų2478 Ų7812%0.12339%0.393CS..  trans-74125.9177.7-61.9176.3000109V16 V71 F91 E93V16-I96 HydrophobicContact CB-CD1 3.91Å; V16-I96 HydrophobicContact CG1-CD1 3.93Å; V16-I96 HydrophobicContact CG2-CD1 4.06Å; V71-I96 HydrophobicContact CB-CG2 3.83Å; V71-I96 HydrophobicContact CG1-CG2 4.07Å; V71-I96 HydrophobicContact CG2-CG2 4.47Å; F91-I96 HydrophobicContact CB-CG1 4.35Å; E93-I96 WeakPolarHBondContact O-CB 2.99Å; E93-I96 PolarHBondContact O-N 2.91Å; E93-I96 VanDerWaalsContact O-N 3.1Å
97L95.1Very high92Very high112 Ų11278.5 Ų78.559%0.58639%0.394SS*.  trans-83.4-39.1-169.7-63178.4000113F72 P74 D95F72-L97 HydrophobicContact CD1-CB 4.08Å; F72-L97 HydrophobicContact CD1-CD1 3.88Å; F72-L97 HydrophobicContact CE1-CD1 3.98Å; F72-L97 PolarHBondContact O-N 2.8Å; P74-L97 HydrophobicContact CB-CD1 4.19Å; P74-L97 HydrophobicContact CB-CG 4.33Å; D95-L97 PolarHBondContact O-N 3.08Å
98A95.1Very high92Very high50 Ų5076.9 Ų76.941%0.41339%0.388SS..EExtended strand (participates in β ladder)trans-155.7157.7-179.200000111.9V71 F72V71-A98 CarbonylContact C-O 3.55Å; V71-A98 VanDerWaalsContact CA-O 3.29Å; V71-A98 WeakPolarHBondContact CA-O 3.46Å; F72-A98 HydrophobicContact CB-CB 4.14Å; F72-A98 PolarHBondContact N-O 3.24Å
99K94.3Very high91.8Very high90 Ų9081.9 Ų81.939%0.39141%0.414SS..EExtended strand (participates in β ladder)trans-109.4136.2165.2172.5178166.91710108D69 K70D69-K99 HydrophobicContact CB-CD 4.22Å; D69-K99 HydrophobicContact CB-CG 4.46Å; D69-K99 VanDerWaalsContact OD1-CE 3.29Å; D69-K99 WeakPolarHBondContact OD1-CE 3.29Å; D69-K99 IonicContact OD1-NZ 3.45Å; D69-K99 PolarHBondContact OD1-NZ 2.73Å; D69-K99 VanDerWaalsContact OD2-CE 3.25Å; D69-K99 WeakPolarHBondContact OD2-CE 3.32Å; D69-K99 IonicContact OD2-NZ 3.82Å; D69-K99 PolarHBondContact OD2-NZ 2.77Å; K70-K99 WeakPolarHBondContact O-CA 3.35Å
100F92.7Very high91.6Very high83 Ų8385.9 Ų85.936%0.36444%0.436SS..  trans-76.6126.6171.3-66-92.8000109.1E43 K70 F72E43-F100 HydrophobicContact CG-CE2 4.12Å; E43-F100 HydrophobicContact CG-CZ 3.95Å; K70-F100 HydrophobicContact CB-CB 4.03Å; K70-F100 HydrophobicContact CB-CD2 3.85Å; K70-F100 HydrophobicContact CB-CG 4.3Å; K70-F100 PolarHBondContact O-N 3.11Å; F72-F100 HydrophobicContact CB-CE2 4.14Å; F72-F100 HydrophobicContact CB-CZ 4.48Å; F72-F100 HydrophobicContact CD2-CZ 4.34Å
101E85.8Confident91.3Very high183 Ų18390.9 Ų90.986%0.85546%0.461SS*.  trans-84.9137.4167.5-66.1-172.3160.500109
102N67.8Low90.9Very high223 Ų22398.8 Ų98.8100%1.19350%0.501SS*.  trans-78.20174.4-74.2-27.9000111

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