G4VIW1_SCHMA Loading...

C2H2-type domain-containing protein

AlphaFold DB , UniProt , Accession G4VIW1, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 450 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 low51.6Low185 Ų18594.4 Ų94.491%0.91149%0.494SS*.  087.70-64.3-59.6-169.800108.9C3M1-C3 PolarHBondContact O-N 3.42Å
2Q36.1Very low52.7Low182 Ų18289.3 Ų89.385%0.8547%0.467SS*.  trans-85.6109.2175.5-157.672.9-4.300108
3C40.8Very low54Low29 Ų2983 Ų8320%0.19644%0.435CS..  trans-74.7146.2174.1-66.10000109.7M1 L26M1-C3 PolarHBondContact O-N 3.42Å; C3-L26 HydrophobicContact CB-CD2 4.14Å
4P50.4Low55.2Low58 Ų5877.1 Ų77.138%0.37740%0.404SS..  trans-59.7144.4171.725.5-33.6000110.7I6P4-I6 VanDerWaalsContact C-N 3.26Å; P4-I6 HydrophobicContact CB-CG1 4.44Å; P4-I6 HydrophobicContact CG-CD1 3.94Å; P4-I6 HydrophobicContact CG-CG1 4.21Å; P4-I6 PolarHBondContact O-N 3.37Å
5M44Very low56.2Low179 Ų17974.6 Ų74.688%0.88239%0.39SS*.  trans-73.479.2177.6-72.5-68.3102.100110.8
6I57.1Low57.1Low37 Ų3770.3 Ų70.319%0.1937%0.367CS..  trans-81.4127.5176.6-66.8161.6000109.3P4 C10 I11 L46 I55 I80P4-I6 VanDerWaalsContact C-N 3.26Å; P4-I6 HydrophobicContact CB-CG1 4.44Å; P4-I6 HydrophobicContact CG-CD1 3.94Å; P4-I6 HydrophobicContact CG-CG1 4.21Å; P4-I6 PolarHBondContact O-N 3.37Å; I6-C10 HydrophobicContact CG2-CB 4.34Å; I6-I11 HydrophobicContact CG2-CD1 4.17Å; I6-I11 HydrophobicContact CG2-CG1 3.86Å; I6-L46 HydrophobicContact CD1-CD1 3.67Å; I6-I55 HydrophobicContact CB-CD1 4.38Å; I6-I55 HydrophobicContact CD1-CD1 4.01Å; I6-I55 HydrophobicContact CG1-CD1 3.9Å; I6-I55 HydrophobicContact CG2-CD1 3.57Å; I6-I80 HydrophobicContact CD1-CD1 4.11Å
7S56.3Low57.7Low58 Ų5869.8 Ų69.841%0.40637%0.371SS..  trans-68.7139.7171.7102.30000110.3N9 C10S7-N9 PolarHBondContact O-N 2.8Å; S7-C10 WeakPolarHBondContact O-CB 3.11Å; S7-C10 PolarHBondContact O-N 3.23Å; S7-C10 PolarHBondContact OG-N 3.43Å; S7-C10 PolarHBondContact OG-SG 2.97Å
8Q57.3Low58.2Low125 Ų12569.6 Ų69.658%0.58437%0.365SS*.G310 helixtrans-60-30.9-179.6-64.2175.84.800112.1C10 I11 L25Q8-C10 PolarHBondContact O-N 3.15Å; Q8-I11 PolarHBondContact O-N 3.43Å; Q8-L25 VanDerWaalsContact CD-CD2 3.44Å; Q8-L25 HydrophobicContact CG-CD2 4.05Å
9N56.5Low58.7Low129 Ų12967.8 Ų67.869%0.6936%0.359SS*.G310 helixtrans-66.4-15.7176.1-59.8-18000113.2S7S7-N9 PolarHBondContact O-N 2.8Å
10C65.1Low59.5Low39 Ų3969.8 Ų69.826%0.26438%0.378SS..G310 helixtrans-90.60.3174.2-58.60000112.8I6 S7 Q8 L54 I55I6-C10 HydrophobicContact CG2-CB 4.34Å; S7-C10 WeakPolarHBondContact O-CB 3.11Å; S7-C10 PolarHBondContact O-N 3.23Å; S7-C10 PolarHBondContact OG-N 3.43Å; S7-C10 PolarHBondContact OG-SG 2.97Å; Q8-C10 PolarHBondContact O-N 3.15Å; C10-L54 CarbonylContact O-C 3.54Å; C10-L54 VanDerWaalsContact O-CA 3.32Å; C10-L54 WeakPolarHBondContact O-CA 3.29Å; C10-I55 HydrophobicContact CB-CD1 4.27Å; C10-I55 WeakPolarHBondContact O-CB 3.41Å; C10-I55 PolarHBondContact O-N 2.85Å
11I65.7Low59.9Low17 Ų1769.3 Ų69.39%0.08737%0.373CS..EExtended strand (participates in β ladder)trans-96.9119.4-176.1-60.5174.4000109.9I6 Q8 L14 L24I6-I11 HydrophobicContact CG2-CD1 4.17Å; I6-I11 HydrophobicContact CG2-CG1 3.86Å; Q8-I11 PolarHBondContact O-N 3.43Å; I11-L14 HydrophobicContact CD1-CD1 4.33Å; I11-L14 HydrophobicContact CG2-CD1 4.13Å; I11-L14 HydrophobicContact CG2-CD2 3.96Å; I11-L14 HydrophobicContact CG2-CG 3.66Å; I11-L24 WeakPolarHBondContact CD1-O 3.36Å; I11-L24 WeakPolarHBondContact CG2-O 3.29Å
12L64.6Low61.5Low33 Ų3363.4 Ų63.417%0.17335%0.345CS..EExtended strand (participates in β ladder)trans-83.7-53177.9172.761.7000111.5L24 L54 I55 V61 L62 H65 F151L12-L24 WeakPolarHBondContact O-CD2 3.5Å; L12-L54 HydrophobicContact CB-CB 4.29Å; L12-L54 HydrophobicContact CD1-CD1 4.47Å; L12-I55 WeakPolarHBondContact CB-O 3.39Å; L12-I55 PolarHBondContact N-O 2.83Å; L12-V61 HydrophobicContact CD2-CG1 4.01Å; L12-V61 HydrophobicContact CG-CG1 4.44Å; L12-L62 HydrophobicContact CD2-CD2 3.53Å; L12-L62 HydrophobicContact CD2-CG 4.22Å; L12-H65 HydrophobicContact CD2-CB 3.97Å; L12-F151 HydrophobicContact CD1-CE1 3.73Å; L12-F151 HydrophobicContact CD1-CZ 4.3Å; L12-F151 HydrophobicContact CD2-CE1 3.75Å; L12-F151 HydrophobicContact CD2-CZ 3.88Å; L12-F151 HydrophobicContact CG-CE1 4.24Å; L12-F151 HydrophobicContact CG-CZ 4.43Å
13V69.1Low63.1Low8 Ų855.1 Ų55.15%0.04831%0.307CS..EExtended strand (participates in β ladder)trans-171.4138.7167.754.70000110.3H15 N22 S56 T57 V61 L150V13-H15 VanDerWaalsContact CG1-NE2 3.29Å; V13-H15 WeakPolarHBondContact CG1-NE2 3.3Å; V13-N22 HydrophobicContact CG2-CB 4.24Å; V13-S56 WeakPolarHBondContact O-CA 3.46Å; V13-S56 VanDerWaalsContact O-CB 3.26Å; V13-S56 WeakPolarHBondContact O-CB 3.36Å; V13-S56 PolarHBondContact O-OG 3.17Å; V13-T57 PolarHBondContact O-N 2.93Å; V13-V61 HydrophobicContact CG1-CG1 3.7Å; V13-L150 HydrophobicContact CG1-CD1 4.47Å
14L70.4Confident64.4Low1 Ų156.2 Ų56.21%0.00531%0.31CS..EExtended strand (participates in β ladder)trans-110.2109.2173-51.2177.5000109I11 N22 T23 L26 L29 L46 T57I11-L14 HydrophobicContact CD1-CD1 4.33Å; I11-L14 HydrophobicContact CG2-CD1 4.13Å; I11-L14 HydrophobicContact CG2-CD2 3.96Å; I11-L14 HydrophobicContact CG2-CG 3.66Å; L14-N22 CarbonylContact O-C 3.55Å; L14-N22 WeakPolarHBondContact O-CA 3.45Å; L14-T23 WeakPolarHBondContact CA-O 3.48Å; L14-T23 HydrophobicContact CB-CG2 4.16Å; L14-T23 WeakPolarHBondContact CB-O 3.49Å; L14-T23 PolarHBondContact N-O 3.23Å; L14-T23 PolarHBondContact O-N 3.23Å; L14-L26 HydrophobicContact CD1-CB 3.91Å; L14-L26 HydrophobicContact CD1-CD1 3.92Å; L14-L29 HydrophobicContact CB-CB 4.46Å; L14-L29 HydrophobicContact CB-CD1 4.13Å; L14-L29 HydrophobicContact CB-CD2 4.12Å; L14-L29 HydrophobicContact CB-CG 4.46Å; L14-L29 HydrophobicContact CD1-CB 4.35Å; L14-L29 HydrophobicContact CD1-CD2 4.38Å; L14-L46 HydrophobicContact CD2-CD2 3.78Å; L14-T57 HydrophobicContact CB-CG2 4.14Å; L14-T57 HydrophobicContact CD2-CG2 4Å
15H70.9Confident65.4Low39 Ų3955.9 Ų55.918%0.18131%0.305CS..EExtended strand (participates in β ladder)trans-89.7145.1172-54.7-81.5000110.7V13 F21 N22 T57V13-H15 VanDerWaalsContact CG1-NE2 3.29Å; V13-H15 WeakPolarHBondContact CG1-NE2 3.3Å; H15-F21 CarbonylContact C-O 3.08Å; H15-F21 WeakPolarHBondContact CA-O 3.39Å; H15-N22 PolarHBondContact ND1-OD1 3.2Å; H15-T57 WeakPolarHBondContact CA-OG1 3.44Å; H15-T57 PolarHBondContact N-OG1 2.78Å; H15-T57 PolarHBondContact O-OG1 2.88Å
16C70.4Confident66.7Low5 Ų548.6 Ų48.63%0.03427%0.269CS..  trans-73.9144.4163.2-172.90000111Y18 F21 H32 H37C16-Y18 VanDerWaalsContact C-N 3.33Å; C16-Y18 PolarHBondContact SG-N 2.87Å; C16-Y18 VanDerWaalsContact SG-N 3.37Å; C16-F21 HydrophobicContact CB-CB 4.13Å; C16-F21 PolarHBondContact N-O 3.04Å; C16-H32 WeakPolarHBondContact CB-NE2 3.36Å; C16-H32 PolarHBondContact SG-NE2 2.84Å; C16-H37 PolarHBondContact SG-CD2 3.05Å
17S67.9Low67.5Low62 Ų6250.2 Ų50.243%0.43428%0.284SS..SBendtrans-82.9-5.3175.9-57.40000114.3Y142S17-Y142 PolarHBondContact O-OH 3.31Å
18Y65.4Low68.5Low67 Ų6750.4 Ų50.426%0.26328%0.281SS..SBendtrans-120.6-5.5-175.1-58.7-61.7000114.5C16 F33 H37 A40 L140C16-Y18 VanDerWaalsContact C-N 3.33Å; C16-Y18 PolarHBondContact SG-N 2.87Å; C16-Y18 VanDerWaalsContact SG-N 3.37Å; Y18-F33 HydrophobicContact CD2-CD1 4.22Å; Y18-F33 AromaticContact CD2-CE1 3.72Å; Y18-F33 HydrophobicContact CD2-CE1 3.72Å; Y18-F33 HydrophobicContact CE2-CD1 4.38Å; Y18-F33 AromaticContact CE2-CE1 3.85Å; Y18-F33 HydrophobicContact CE2-CE1 3.85Å; Y18-H37 VanDerWaalsContact CB-CE1 3.46Å; Y18-H37 WeakPolarHBondContact CB-CE1 3.45Å; Y18-H37 HydrophobicContact CD2-CB 4.25Å; Y18-A40 HydrophobicContact CD2-CB 4.09Å; Y18-A40 HydrophobicContact CE2-CB 3.55Å; Y18-L140 VanDerWaalsContact O-CD1 3.27Å; Y18-L140 WeakPolarHBondContact O-CD1 3.27Å
19C68.7Low69.3Low36 Ų3644.5 Ų44.524%0.24325%0.253CS..SBendtrans-162178.3173.673.50000111.7F21 H32 H37C19-F21 PolarHBondContact O-N 3.46Å; C19-F21 VanDerWaalsContact SG-CB 3.56Å; C19-H32 PolarHBondContact SG-CE1 3.08Å; C19-H32 PolarHBondContact SG-NE2 2.86Å; C19-H37 PolarHBondContact SG-NE2 3.47Å; C19-H37 VanDerWaalsContact SG-NE2 3.37Å
20S73.7Confident70.1Confident106 Ų10640.7 Ų40.774%0.74123%0.232SC*.SBendtrans-73.816.6-179.3-45.40000115.5
21F69.1Low70.7Confident61 Ų6143.3 Ų43.327%0.26824%0.244SC..  trans-75.8127.8-179.4179.5-95000111.8H15 C16 C19 T23 N28 H32H15-F21 CarbonylContact C-O 3.08Å; H15-F21 WeakPolarHBondContact CA-O 3.39Å; C16-F21 HydrophobicContact CB-CB 4.13Å; C16-F21 PolarHBondContact N-O 3.04Å; C19-F21 PolarHBondContact O-N 3.46Å; C19-F21 VanDerWaalsContact SG-CB 3.56Å; F21-T23 HydrophobicContact CE1-CG2 3.77Å; F21-T23 HydrophobicContact CZ-CG2 4.3Å; F21-N28 HydrophobicContact CZ-CB 4.45Å; F21-H32 VanDerWaalsContact CB-CE1 3.44Å; F21-H32 WeakPolarHBondContact CB-CE1 3.48Å; F21-H32 WeakPolarHBondContact CB-NE2 3.36Å; F21-H32 HydrophobicContact CD1-CB 3.79Å; F21-H32 AromaticContact CD1-CD2 3.42Å; F21-H32 VanDerWaalsContact CD1-CD2 3.42Å; F21-H32 WeakPolarHBondContact CD1-CD2 3.49Å; F21-H32 AromaticContact CD1-CG 3.37Å; F21-H32 AromaticContact CD1-ND1 3.85Å; F21-H32 AromaticContact CD1-NE2 3.94Å; F21-H32 AromaticContact CD2-ND1 3.8Å; F21-H32 HydrophobicContact CE1-CB 3.57Å; F21-H32 AromaticContact CE1-CG 3.71Å; F21-H32 HydrophobicContact CE2-CB 4.43Å; F21-H32 HydrophobicContact CG-CB 4.31Å; F21-H32 AromaticContact CG-CD2 3.76Å; F21-H32 AromaticContact CG-CE1 3.69Å; F21-H32 AromaticContact CG-CG 3.58Å; F21-H32 AromaticContact CG-ND1 3.53Å; F21-H32 AromaticContact CG-NE2 3.82Å; F21-H32 HydrophobicContact CZ-CB 3.92Å
22N71.9Confident71.3Confident60 Ų6043.5 Ų43.532%0.32124%0.244SC..EExtended strand (participates in β ladder)trans-127.7141.8-177.7-55.9-27000109.4V13 L14 H15V13-N22 HydrophobicContact CG2-CB 4.24Å; L14-N22 CarbonylContact O-C 3.55Å; L14-N22 WeakPolarHBondContact O-CA 3.45Å; H15-N22 PolarHBondContact ND1-OD1 3.2Å
23T69.6Low71.8Confident9 Ų942.2 Ų42.26%0.05524%0.237CC..EExtended strand (participates in β ladder)trans-154.9160.4175.5-169.20000112.9L14 F21 L25 N28 L29L14-T23 WeakPolarHBondContact CA-O 3.48Å; L14-T23 HydrophobicContact CB-CG2 4.16Å; L14-T23 WeakPolarHBondContact CB-O 3.49Å; L14-T23 PolarHBondContact N-O 3.23Å; L14-T23 PolarHBondContact O-N 3.23Å; F21-T23 HydrophobicContact CE1-CG2 3.77Å; F21-T23 HydrophobicContact CZ-CG2 4.3Å; T23-L25 VanDerWaalsContact CG2-O 3.25Å; T23-L25 WeakPolarHBondContact CG2-O 3.19Å; T23-L25 PolarHBondContact OG1-N 2.91Å; T23-N28 HydrophobicContact CG2-CB 4.09Å; T23-L29 HydrophobicContact CG2-CB 3.95Å
24L69Low72.1Confident52 Ų5248.8 Ų48.827%0.27227%0.265SS..SBendtrans-94.70170.2-56.2-178.9000112.5I11 L12 F159I11-L24 WeakPolarHBondContact CD1-O 3.36Å; I11-L24 WeakPolarHBondContact CG2-O 3.29Å; L12-L24 WeakPolarHBondContact O-CD2 3.5Å; L24-F159 HydrophobicContact CD1-CB 4.25Å
25L70.4Confident72.6Confident51 Ų5153.4 Ų53.427%0.26729%0.293SS..  trans-118.3115.6-171.5-76.1163.6000111.1Q8 T23 S27 N28 L29Q8-L25 VanDerWaalsContact CD-CD2 3.44Å; Q8-L25 HydrophobicContact CG-CD2 4.05Å; T23-L25 VanDerWaalsContact CG2-O 3.25Å; T23-L25 WeakPolarHBondContact CG2-O 3.19Å; T23-L25 PolarHBondContact OG1-N 2.91Å; L25-S27 PolarHBondContact O-N 2.97Å; L25-N28 HydrophobicContact CB-CB 3.88Å; L25-N28 WeakPolarHBondContact O-CB 3.34Å; L25-N28 PolarHBondContact O-N 2.9Å; L25-L29 PolarHBondContact O-N 3.14Å
26L72.2Confident72.9Confident25 Ų2554.1 Ų54.113%0.13131%0.306CS..Hα-helixtrans-61-31.5178-174.261.1000112.1C3 L14 N28 L29 I30 F44C3-L26 HydrophobicContact CB-CD2 4.14Å; L14-L26 HydrophobicContact CD1-CB 3.91Å; L14-L26 HydrophobicContact CD1-CD1 3.92Å; L26-N28 VanDerWaalsContact C-N 3.32Å; L26-N28 PolarHBondContact O-N 3.35Å; L26-L29 HydrophobicContact CD1-CD2 4.2Å; L26-L29 PolarHBondContact O-N 2.8Å; L26-I30 HydrophobicContact CD1-CD1 4.28Å; L26-I30 HydrophobicContact CD1-CG1 4.45Å; L26-I30 HydrophobicContact CG-CD1 3.94Å; L26-I30 WeakPolarHBondContact O-CB 3.44Å; L26-I30 VanDerWaalsContact O-CG1 3.27Å; L26-I30 WeakPolarHBondContact O-CG1 3.31Å; L26-I30 PolarHBondContact O-N 2.91Å; L26-F44 HydrophobicContact CD1-CE2 4.15Å; L26-F44 HydrophobicContact CD1-CZ 4.27Å
27S73.8Confident73.1Confident71 Ų7155.4 Ų55.450%0.49731%0.311SS..Hα-helixtrans-57.2-43.4169.450.30000112.5L25 I30 N31L25-S27 PolarHBondContact O-N 2.97Å; S27-I30 PolarHBondContact O-N 3.33Å; S27-N31 VanDerWaalsContact O-CB 3.31Å; S27-N31 WeakPolarHBondContact O-CB 3Å; S27-N31 PolarHBondContact O-N 2.96Å
28N77.3Confident72.9Confident63 Ų6357.4 Ų57.434%0.33733%0.325SS..Hα-helixtrans-74.8-36.9-175.9-62.824.3000110.2F21 T23 L25 L26 N31 H32F21-N28 HydrophobicContact CZ-CB 4.45Å; T23-N28 HydrophobicContact CG2-CB 4.09Å; L25-N28 HydrophobicContact CB-CB 3.88Å; L25-N28 WeakPolarHBondContact O-CB 3.34Å; L25-N28 PolarHBondContact O-N 2.9Å; L26-N28 VanDerWaalsContact C-N 3.32Å; L26-N28 PolarHBondContact O-N 3.35Å; N28-N31 PolarHBondContact O-N 3.28Å; N28-H32 WeakPolarHBondContact O-CB 3.48Å; N28-H32 PolarHBondContact O-N 2.92Å
29L73.7Confident72.6Confident0 Ų060.1 Ų60.10%035%0.354CS..Hα-helixtrans-61.5-49.1171.9-170.680.8000111.1L14 T23 L25 L26 N31 H32 F33 F44 T57L14-L29 HydrophobicContact CB-CB 4.46Å; L14-L29 HydrophobicContact CB-CD1 4.13Å; L14-L29 HydrophobicContact CB-CD2 4.12Å; L14-L29 HydrophobicContact CB-CG 4.46Å; L14-L29 HydrophobicContact CD1-CB 4.35Å; L14-L29 HydrophobicContact CD1-CD2 4.38Å; T23-L29 HydrophobicContact CG2-CB 3.95Å; L25-L29 PolarHBondContact O-N 3.14Å; L26-L29 HydrophobicContact CD1-CD2 4.2Å; L26-L29 PolarHBondContact O-N 2.8Å; L29-N31 VanDerWaalsContact C-N 3.34Å; L29-N31 PolarHBondContact O-N 3.36Å; L29-H32 PolarHBondContact O-N 3.11Å; L29-F33 HydrophobicContact CD1-CE2 4.15Å; L29-F33 HydrophobicContact CD2-CD2 4.47Å; L29-F33 HydrophobicContact CD2-CE2 3.89Å; L29-F33 HydrophobicContact CG-CD2 3.98Å; L29-F33 HydrophobicContact CG-CE2 3.72Å; L29-F33 VanDerWaalsContact O-CD2 3.25Å; L29-F33 WeakPolarHBondContact O-CD2 3.16Å; L29-F33 PolarHBondContact O-N 3.26Å; L29-F44 HydrophobicContact CD2-CD2 4.33Å; L29-F44 HydrophobicContact CD2-CE2 4.49Å; L29-F44 HydrophobicContact CD2-CG 4.45Å; L29-T57 HydrophobicContact CD2-CG2 3.92Å
30I73.2Confident72Confident49 Ų4960 Ų6025%0.25136%0.356SS..Hα-helixtrans-64.2-39.1179.1-69.3168.1000111.2L26 S27 K34L26-I30 HydrophobicContact CD1-CD1 4.28Å; L26-I30 HydrophobicContact CD1-CG1 4.45Å; L26-I30 HydrophobicContact CG-CD1 3.94Å; L26-I30 WeakPolarHBondContact O-CB 3.44Å; L26-I30 VanDerWaalsContact O-CG1 3.27Å; L26-I30 WeakPolarHBondContact O-CG1 3.31Å; L26-I30 PolarHBondContact O-N 2.91Å; S27-I30 PolarHBondContact O-N 3.33Å; I30-K34 WeakPolarHBondContact O-CG 3.47Å; I30-K34 PolarHBondContact O-N 2.87Å
31N78.4Confident71.2Confident95 Ų9560.2 Ų60.251%0.50835%0.349SS..Hα-helixtrans-67.2-43.4175.8-165.348.5000111.5S27 N28 L29 F33 K34 T35S27-N31 VanDerWaalsContact O-CB 3.31Å; S27-N31 WeakPolarHBondContact O-CB 3Å; S27-N31 PolarHBondContact O-N 2.96Å; N28-N31 PolarHBondContact O-N 3.28Å; L29-N31 VanDerWaalsContact C-N 3.34Å; L29-N31 PolarHBondContact O-N 3.36Å; N31-F33 PolarHBondContact O-N 2.85Å; N31-K34 WeakPolarHBondContact O-CB 3.26Å; N31-K34 PolarHBondContact O-N 3.39Å; N31-K34 VanDerWaalsContact O-N 3.09Å; N31-T35 PolarHBondContact O-N 3.46Å; N31-T35 PolarHBondContact O-OG1 3.38Å
32H78.3Confident70.5Confident20 Ų2059.6 Ų59.69%0.09335%0.351CS..Hα-helixtrans-60-43.6175.8166.874.3000112.5C16 C19 F21 N28 L29 K34 T35 A36 H37C16-H32 WeakPolarHBondContact CB-NE2 3.36Å; C16-H32 PolarHBondContact SG-NE2 2.84Å; C19-H32 PolarHBondContact SG-CE1 3.08Å; C19-H32 PolarHBondContact SG-NE2 2.86Å; F21-H32 VanDerWaalsContact CB-CE1 3.44Å; F21-H32 WeakPolarHBondContact CB-CE1 3.48Å; F21-H32 WeakPolarHBondContact CB-NE2 3.36Å; F21-H32 HydrophobicContact CD1-CB 3.79Å; F21-H32 AromaticContact CD1-CD2 3.42Å; F21-H32 VanDerWaalsContact CD1-CD2 3.42Å; F21-H32 WeakPolarHBondContact CD1-CD2 3.49Å; F21-H32 AromaticContact CD1-CG 3.37Å; F21-H32 AromaticContact CD1-ND1 3.85Å; F21-H32 AromaticContact CD1-NE2 3.94Å; F21-H32 AromaticContact CD2-ND1 3.8Å; F21-H32 HydrophobicContact CE1-CB 3.57Å; F21-H32 AromaticContact CE1-CG 3.71Å; F21-H32 HydrophobicContact CE2-CB 4.43Å; F21-H32 HydrophobicContact CG-CB 4.31Å; F21-H32 AromaticContact CG-CD2 3.76Å; F21-H32 AromaticContact CG-CE1 3.69Å; F21-H32 AromaticContact CG-CG 3.58Å; F21-H32 AromaticContact CG-ND1 3.53Å; F21-H32 AromaticContact CG-NE2 3.82Å; F21-H32 HydrophobicContact CZ-CB 3.92Å; N28-H32 WeakPolarHBondContact O-CB 3.48Å; N28-H32 PolarHBondContact O-N 2.92Å; L29-H32 PolarHBondContact O-N 3.11Å; H32-K34 VanDerWaalsContact C-N 3.29Å; H32-K34 PolarHBondContact O-N 3.27Å; H32-T35 PolarHBondContact O-N 3.05Å; H32-T35 PolarHBondContact O-OG1 3.09Å; H32-A36 VanDerWaalsContact CE1-CB 3.48Å; H32-A36 WeakPolarHBondContact CE1-CB 3.29Å; H32-A36 WeakPolarHBondContact O-CB 3.23Å; H32-A36 PolarHBondContact O-N 3.26Å; H32-H37 AromaticContact CE1-CD2 3.98Å; H32-H37 AromaticContact CE1-NE2 3.71Å; H32-H37 AromaticContact NE2-CD2 3.39Å; H32-H37 PolarHBondContact NE2-CD2 3.41Å; H32-H37 AromaticContact NE2-NE2 3.3Å; H32-H37 PolarHBondContact NE2-NE2 3.31Å
33F73.8Confident70Confident7 Ų759.3 Ų59.33%0.03135%0.349CS..Hα-helixtrans-57.5-42.7171.9-83.6-67.9000111.6Y18 L29 N31 H37 S38 C42 F44Y18-F33 HydrophobicContact CD2-CD1 4.22Å; Y18-F33 AromaticContact CD2-CE1 3.72Å; Y18-F33 HydrophobicContact CD2-CE1 3.72Å; Y18-F33 HydrophobicContact CE2-CD1 4.38Å; Y18-F33 AromaticContact CE2-CE1 3.85Å; Y18-F33 HydrophobicContact CE2-CE1 3.85Å; L29-F33 HydrophobicContact CD1-CE2 4.15Å; L29-F33 HydrophobicContact CD2-CD2 4.47Å; L29-F33 HydrophobicContact CD2-CE2 3.89Å; L29-F33 HydrophobicContact CG-CD2 3.98Å; L29-F33 HydrophobicContact CG-CE2 3.72Å; L29-F33 VanDerWaalsContact O-CD2 3.25Å; L29-F33 WeakPolarHBondContact O-CD2 3.16Å; L29-F33 PolarHBondContact O-N 3.26Å; N31-F33 PolarHBondContact O-N 2.85Å; F33-H37 HydrophobicContact CD1-CB 4.34Å; F33-H37 CarbonylContact O-C 3.59Å; F33-H37 WeakPolarHBondContact O-CA 3.44Å; F33-H37 WeakPolarHBondContact O-CB 3.27Å; F33-H37 PolarHBondContact O-N 3.37Å; F33-H37 VanDerWaalsContact O-N 3.11Å; F33-S38 PolarHBondContact O-N 3.17Å; F33-C42 VanDerWaalsContact CD2-SG 3.56Å; F33-F44 HydrophobicContact CD2-CD1 4.45Å; F33-F44 HydrophobicContact CE2-CB 4.25Å; F33-F44 AromaticContact CE2-CD1 3.81Å; F33-F44 HydrophobicContact CE2-CD1 3.81Å; F33-F44 HydrophobicContact CE2-CG 4.24Å; F33-F44 HydrophobicContact CZ-CB 4.17Å; F33-F44 HydrophobicContact CZ-CD1 4.34Å
34K76.3Confident69.8Low146 Ų14659.2 Ų59.264%0.63535%0.348SS*.Hα-helixtrans-66.7-35.6178.1-70.1173.1178.8-175.90113.8I30 N31 H32I30-K34 WeakPolarHBondContact O-CG 3.47Å; I30-K34 PolarHBondContact O-N 2.87Å; N31-K34 WeakPolarHBondContact O-CB 3.26Å; N31-K34 PolarHBondContact O-N 3.39Å; N31-K34 VanDerWaalsContact O-N 3.09Å; H32-K34 VanDerWaalsContact C-N 3.29Å; H32-K34 PolarHBondContact O-N 3.27Å
35T80.9Confident69.8Low98 Ų9857.2 Ų57.260%0.60134%0.339SS*.Hα-helixtrans-92.4-41.1-174.256.40000113.7N31 H32N31-T35 PolarHBondContact O-N 3.46Å; N31-T35 PolarHBondContact O-OG1 3.38Å; H32-T35 PolarHBondContact O-N 3.05Å; H32-T35 PolarHBondContact O-OG1 3.09Å
36A76.2Confident69.8Low54 Ų5454.9 Ų54.945%0.44633%0.327SS..Hα-helixtrans-95.6-22.9-176.800000113.7H32H32-A36 VanDerWaalsContact CE1-CB 3.48Å; H32-A36 WeakPolarHBondContact CE1-CB 3.29Å; H32-A36 WeakPolarHBondContact O-CB 3.23Å; H32-A36 PolarHBondContact O-N 3.26Å
37H75.8Confident69.7Low31 Ų3155.5 Ų55.514%0.14433%0.327CS..  trans-131.239.6-172.3-58.4-54.7000112.1C16 Y18 C19 H32 F33 S39 A40C16-H37 PolarHBondContact SG-CD2 3.05Å; Y18-H37 VanDerWaalsContact CB-CE1 3.46Å; Y18-H37 WeakPolarHBondContact CB-CE1 3.45Å; Y18-H37 HydrophobicContact CD2-CB 4.25Å; C19-H37 PolarHBondContact SG-NE2 3.47Å; C19-H37 VanDerWaalsContact SG-NE2 3.37Å; H32-H37 AromaticContact CE1-CD2 3.98Å; H32-H37 AromaticContact CE1-NE2 3.71Å; H32-H37 AromaticContact NE2-CD2 3.39Å; H32-H37 PolarHBondContact NE2-CD2 3.41Å; H32-H37 AromaticContact NE2-NE2 3.3Å; H32-H37 PolarHBondContact NE2-NE2 3.31Å; F33-H37 HydrophobicContact CD1-CB 4.34Å; F33-H37 CarbonylContact O-C 3.59Å; F33-H37 WeakPolarHBondContact O-CA 3.44Å; F33-H37 WeakPolarHBondContact O-CB 3.27Å; F33-H37 PolarHBondContact O-N 3.37Å; F33-H37 VanDerWaalsContact O-N 3.11Å; H37-S39 PolarHBondContact O-N 3.49Å; H37-S39 VanDerWaalsContact O-N 3.09Å; H37-A40 HydrophobicContact CB-CB 4.22Å; H37-A40 PolarHBondContact O-N 3.2Å
38S64.2Low69.7Low104 Ų10453.5 Ų53.573%0.72731%0.31SS*.THydrogen-bonded Turntrans-58.3-21.3-177.355.50000115.2F33F33-S38 PolarHBondContact O-N 3.17Å
39S58.1Low69.5Low124 Ų12450.5 Ų50.587%0.86729%0.294SS*.THydrogen-bonded Turntrans-89.1-10.9174.355.20000114.3H37H37-S39 PolarHBondContact O-N 3.49Å; H37-S39 VanDerWaalsContact O-N 3.09Å
40A56.1Low69.6Low34 Ų3456.9 Ų56.928%0.28132%0.318SS..SBendtrans-99.3137.2-179.200000111.1Y18 H37Y18-A40 HydrophobicContact CD2-CB 4.09Å; Y18-A40 HydrophobicContact CE2-CB 3.55Å; H37-A40 HydrophobicContact CB-CB 4.22Å; H37-A40 PolarHBondContact O-N 3.2Å
41N56Low69.6Low110 Ų11057.5 Ų57.559%0.58832%0.32SS*.  trans-58.2143.7163.9-77.7-37.4000109.3L43N41-L43 HydrophobicContact CB-CD1 4.46Å; N41-L43 HydrophobicContact CB-CD2 4.18Å; N41-L43 HydrophobicContact CB-CG 3.96Å; N41-L43 PolarHBondContact O-N 2.81Å
42C56.4Low69.6Low48 Ų4855.2 Ų55.232%0.32431%0.311SS..  trans-7763.2-175.7-162.50000111.4F33 F44F33-C42 VanDerWaalsContact CD2-SG 3.56Å; C42-F44 PolarHBondContact O-N 3.33Å
43L60.7Low69.6Low54 Ų5458.6 Ų58.628%0.28333%0.327SS..  trans-82.597.6-177.8-58.3179.4000109.1N41 N83N41-L43 HydrophobicContact CB-CD1 4.46Å; N41-L43 HydrophobicContact CB-CD2 4.18Å; N41-L43 HydrophobicContact CB-CG 3.96Å; N41-L43 PolarHBondContact O-N 2.81Å; L43-N83 VanDerWaalsContact CD2-O 3.29Å; L43-N83 WeakPolarHBondContact CD2-O 3.37Å
44F65.7Low69.6Low7 Ų760 Ų603%0.03133%0.334CS..  trans-137.2154.916667.3-83.7000110.2L26 L29 F33 C42 L46 T57 Y81 N83L26-F44 HydrophobicContact CD1-CE2 4.15Å; L26-F44 HydrophobicContact CD1-CZ 4.27Å; L29-F44 HydrophobicContact CD2-CD2 4.33Å; L29-F44 HydrophobicContact CD2-CE2 4.49Å; L29-F44 HydrophobicContact CD2-CG 4.45Å; F33-F44 HydrophobicContact CD2-CD1 4.45Å; F33-F44 HydrophobicContact CE2-CB 4.25Å; F33-F44 AromaticContact CE2-CD1 3.81Å; F33-F44 HydrophobicContact CE2-CD1 3.81Å; F33-F44 HydrophobicContact CE2-CG 4.24Å; F33-F44 HydrophobicContact CZ-CB 4.17Å; F33-F44 HydrophobicContact CZ-CD1 4.34Å; C42-F44 PolarHBondContact O-N 3.33Å; F44-L46 HydrophobicContact CD2-CD2 4.01Å; F44-L46 HydrophobicContact CD2-CG 4.04Å; F44-L46 HydrophobicContact CE2-CD1 4.12Å; F44-L46 HydrophobicContact CE2-CD2 3.98Å; F44-L46 HydrophobicContact CE2-CG 3.83Å; F44-T57 HydrophobicContact CD2-CG2 4.3Å; F44-Y81 HydrophobicContact CD1-CE1 4.45Å; F44-Y81 HydrophobicContact CD2-CD1 4.09Å; F44-Y81 AromaticContact CD2-CE1 4Å; F44-Y81 HydrophobicContact CD2-CE1 4Å; F44-Y81 HydrophobicContact CE1-CE1 4.05Å; F44-Y81 AromaticContact CE2-CD1 3.72Å; F44-Y81 HydrophobicContact CE2-CD1 3.72Å; F44-Y81 AromaticContact CE2-CE1 3.55Å; F44-Y81 HydrophobicContact CE2-CE1 3.55Å; F44-Y81 HydrophobicContact CG-CE1 4.42Å; F44-Y81 HydrophobicContact CZ-CD1 4.2Å; F44-Y81 AromaticContact CZ-CE1 3.58Å; F44-Y81 HydrophobicContact CZ-CE1 3.58Å; F44-N83 PolarHBondContact O-N 2Å; F44-N83 VanDerWaalsContact O-N 3.17Å
45S68.5Low69.4Low11 Ų1153.3 Ų53.38%0.07731%0.306CS..EExtended strand (participates in β ladder)trans-109.4152.5165.8-59.30000109T57 Y81S45-T57 VanDerWaalsContact O-CA 3.3Å; S45-T57 WeakPolarHBondContact O-CA 3.4Å; S45-Y81 CarbonylContact C-O 3.48Å; S45-Y81 WeakPolarHBondContact CA-O 3.32Å
46L69.8Low68.9Low2 Ų248.7 Ų48.71%0.0128%0.277CS..EExtended strand (participates in β ladder)trans-114.4125.4166.1-61.3174.5000108.2I6 L14 F44 I55 T57 I80 Y81I6-L46 HydrophobicContact CD1-CD1 3.67Å; L14-L46 HydrophobicContact CD2-CD2 3.78Å; F44-L46 HydrophobicContact CD2-CD2 4.01Å; F44-L46 HydrophobicContact CD2-CG 4.04Å; F44-L46 HydrophobicContact CE2-CD1 4.12Å; F44-L46 HydrophobicContact CE2-CD2 3.98Å; F44-L46 HydrophobicContact CE2-CG 3.83Å; L46-I55 HydrophobicContact CB-CG2 4.21Å; L46-I55 HydrophobicContact CD2-CG2 4.28Å; L46-T57 HydrophobicContact CD2-CG2 3.82Å; L46-I80 HydrophobicContact CB-CD1 4.21Å; L46-I80 HydrophobicContact CB-CG1 3.78Å; L46-I80 WeakPolarHBondContact O-CG1 3.42Å; L46-I80 PolarHBondContact O-N 3.03Å; L46-Y81 HydrophobicContact CD1-CD1 4.46Å; L46-Y81 HydrophobicContact CG-CD1 4.28Å; L46-Y81 PolarHBondContact N-O 2.86Å; L46-Y81 PolarHBondContact O-N 2.85Å
47Y71Confident68.5Low37 Ų3746.9 Ų46.915%0.14526%0.261CS..EExtended strand (participates in β ladder)trans-105.2153174.5-58.9-83.1000109.1I55 S56 T57 C59 L62 I77 Q78 C79Y47-I55 CarbonylContact O-C 3.58Å; Y47-I55 WeakPolarHBondContact O-CA 3.38Å; Y47-S56 PolarHBondContact N-O 3.12Å; Y47-S56 PolarHBondContact O-N 2.93Å; Y47-T57 WeakPolarHBondContact CD2-O 3.38Å; Y47-T57 WeakPolarHBondContact CE2-O 3.29Å; Y47-C59 HydrophobicContact CD1-CB 3.92Å; Y47-C59 HydrophobicContact CD2-CB 3.87Å; Y47-C59 HydrophobicContact CE1-CB 3.94Å; Y47-C59 HydrophobicContact CE2-CB 3.88Å; Y47-C59 HydrophobicContact CG-CB 3.88Å; Y47-L62 WeakPolarHBondContact O-CD1 3.41Å; Y47-I77 HydrophobicContact CD1-CG2 4.46Å; Y47-Q78 CarbonylContact C-O 3.34Å; Y47-Q78 WeakPolarHBondContact CA-O 3.34Å; Y47-C79 HydrophobicContact CD1-CB 4.1Å; Y47-C79 HydrophobicContact CE1-CB 4.17Å
48Q72.4Confident68.1Low29 Ų2946.7 Ų46.714%0.13626%0.263CS..EExtended strand (participates in β ladder)trans-136.9133.4-179.2-171.5179.439.100110.7Q53 L54 I55 I77 Q78 I80Q48-Q53 PolarHBondContact NE2-O 3.26Å; Q48-L54 CarbonylContact C-O 3.56Å; Q48-L54 VanDerWaalsContact CA-O 3.26Å; Q48-L54 WeakPolarHBondContact CA-O 3.48Å; Q48-I55 HydrophobicContact CB-CG1 3.97Å; Q48-I55 HydrophobicContact CG-CG1 3.75Å; Q48-I77 CarbonylContact O-C 3.45Å; Q48-I77 WeakPolarHBondContact O-CA 3.14Å; Q48-Q78 PolarHBondContact N-O 2.87Å; Q48-Q78 PolarHBondContact O-N 2.99Å; Q48-I80 HydrophobicContact CB-CD1 4.28Å; Q48-I80 HydrophobicContact CB-CG1 4.43Å; Q48-I80 HydrophobicContact CB-CG2 3.73Å
49C73.1Confident68.2Low0 Ų043.8 Ų43.80%024%0.242CC..EExtended strand (participates in β ladder)trans-76.5122.6168177.80000109.8H51 Q53 L54 L62 H70C49-H51 VanDerWaalsContact C-N 3.27Å; C49-H51 PolarHBondContact O-N 3.42Å; C49-Q53 WeakPolarHBondContact O-CA 3.32Å; C49-Q53 PolarHBondContact O-N 2.87Å; C49-L54 PolarHBondContact N-O 3.03Å; C49-L62 HydrophobicContact CB-CD2 3.98Å; C49-H70 VanDerWaalsContact SG-CD2 3.56Å
50R77.4Confident68.5Low135 Ų13539.6 Ų39.651%0.50921%0.212SC..THydrogen-bonded Turntrans-66.2-26.9-179.6-71.3-173.8171.7158.8-6.4113.5Q53 S76 Q78R50-Q53 PolarHBondContact O-NE2 3.43Å; R50-S76 PolarHBondContact N-O 3.41Å; R50-Q78 HydrophobicContact CG-CB 4.28Å; R50-Q78 VanDerWaalsContact CZ-OE1 3.26Å
51H72.8Confident68.8Low62 Ų6238.3 Ų38.329%0.28720%0.2SC..THydrogen-bonded Turntrans-75.1-28-175.5-62.4-52.5000114.5C49 H70 K73 E74C49-H51 VanDerWaalsContact C-N 3.27Å; C49-H51 PolarHBondContact O-N 3.42Å; H51-H70 VanDerWaalsContact CB-CD2 3.44Å; H51-H70 WeakPolarHBondContact CB-CD2 3.36Å; H51-H70 AromaticContact CD2-CD2 3.75Å; H51-H70 AromaticContact CD2-CG 3.97Å; H51-H70 AromaticContact CG-CD2 3.97Å; H51-K73 WeakPolarHBondContact ND1-CD 3.44Å; H51-E74 PolarHBondContact NE2-O 2.95Å
52C77.9Confident69.2Low46 Ų4633 Ų3331%0.31117%0.172SC..THydrogen-bonded Turntrans-133.6-0.6-177.464.90000114.2L54 H65C52-L54 PolarHBondContact O-N 2.86Å; C52-L54 VanDerWaalsContact O-N 3.13Å; C52-H65 PolarHBondContact SG-NE2 3.01Å
53Q77.5Confident69.5Low92 Ų9231.7 Ų31.743%0.4316%0.163SC..  trans639.6-178.3-54.2-65.3-55.700115.5Q48 C49 R50Q48-Q53 PolarHBondContact NE2-O 3.26Å; C49-Q53 WeakPolarHBondContact O-CA 3.32Å; C49-Q53 PolarHBondContact O-N 2.87Å; R50-Q53 PolarHBondContact O-NE2 3.43Å
54L75.5Confident69.5Low36 Ų3630.9 Ų30.919%0.18816%0.157CC..  trans-67.8142.9175.5-74.4177.1000112.9C10 L12 Q48 C49 C52 L62C10-L54 CarbonylContact O-C 3.54Å; C10-L54 VanDerWaalsContact O-CA 3.32Å; C10-L54 WeakPolarHBondContact O-CA 3.29Å; L12-L54 HydrophobicContact CB-CB 4.29Å; L12-L54 HydrophobicContact CD1-CD1 4.47Å; Q48-L54 CarbonylContact C-O 3.56Å; Q48-L54 VanDerWaalsContact CA-O 3.26Å; Q48-L54 WeakPolarHBondContact CA-O 3.48Å; C49-L54 PolarHBondContact N-O 3.03Å; C52-L54 PolarHBondContact O-N 2.86Å; C52-L54 VanDerWaalsContact O-N 3.13Å; L54-L62 HydrophobicContact CB-CD2 4.35Å; L54-L62 WeakPolarHBondContact O-CD2 3.49Å
55I70.4Confident69.7Low6 Ų631.3 Ų31.33%0.03116%0.159CC..EExtended strand (participates in β ladder)trans-122.7139.5-168.3-67.2161.8000111.7I6 C10 L12 L46 Y47 Q48 I80I6-I55 HydrophobicContact CB-CD1 4.38Å; I6-I55 HydrophobicContact CD1-CD1 4.01Å; I6-I55 HydrophobicContact CG1-CD1 3.9Å; I6-I55 HydrophobicContact CG2-CD1 3.57Å; C10-I55 HydrophobicContact CB-CD1 4.27Å; C10-I55 WeakPolarHBondContact O-CB 3.41Å; C10-I55 PolarHBondContact O-N 2.85Å; L12-I55 WeakPolarHBondContact CB-O 3.39Å; L12-I55 PolarHBondContact N-O 2.83Å; L46-I55 HydrophobicContact CB-CG2 4.21Å; L46-I55 HydrophobicContact CD2-CG2 4.28Å; Y47-I55 CarbonylContact O-C 3.58Å; Y47-I55 WeakPolarHBondContact O-CA 3.38Å; Q48-I55 HydrophobicContact CB-CG1 3.97Å; Q48-I55 HydrophobicContact CG-CG1 3.75Å; I55-I80 HydrophobicContact CD1-CD1 3.6Å; I55-I80 HydrophobicContact CG1-CD1 3.81Å; I55-I80 HydrophobicContact CG2-CD1 4.19Å
56S70.7Confident69.6Low0 Ų030.8 Ų30.80%016%0.156CC..EExtended strand (participates in β ladder)trans-146.2156.4174.2-175.80000111.6V13 Y47 S58V13-S56 WeakPolarHBondContact O-CA 3.46Å; V13-S56 VanDerWaalsContact O-CB 3.26Å; V13-S56 WeakPolarHBondContact O-CB 3.36Å; V13-S56 PolarHBondContact O-OG 3.17Å; Y47-S56 PolarHBondContact N-O 3.12Å; Y47-S56 PolarHBondContact O-N 2.93Å; S56-S58 PolarHBondContact OG-N 3.03Å
57T69.4Low69.4Low17 Ų1735.8 Ų35.810%0.10418%0.182CC..SBendtrans-74.4-14.6165.2570000113V13 L14 H15 L29 F44 S45 L46 Y47V13-T57 PolarHBondContact O-N 2.93Å; L14-T57 HydrophobicContact CB-CG2 4.14Å; L14-T57 HydrophobicContact CD2-CG2 4Å; H15-T57 WeakPolarHBondContact CA-OG1 3.44Å; H15-T57 PolarHBondContact N-OG1 2.78Å; H15-T57 PolarHBondContact O-OG1 2.88Å; L29-T57 HydrophobicContact CD2-CG2 3.92Å; F44-T57 HydrophobicContact CD2-CG2 4.3Å; S45-T57 VanDerWaalsContact O-CA 3.3Å; S45-T57 WeakPolarHBondContact O-CA 3.4Å; L46-T57 HydrophobicContact CD2-CG2 3.82Å; Y47-T57 WeakPolarHBondContact CD2-O 3.38Å; Y47-T57 WeakPolarHBondContact CE2-O 3.29Å
58S65.5Low69.1Low27 Ų2737.2 Ų37.219%0.18919%0.191CC..  trans-108.4112.6-176.9179.10000111.4S56 P60 V61 L62S56-S58 PolarHBondContact OG-N 3.03Å; S58-P60 WeakPolarHBondContact OG-CD 3.19Å; S58-V61 PolarHBondContact O-N 3.25Å; S58-V61 WeakPolarHBondContact OG-CG2 3.5Å; S58-V61 PolarHBondContact OG-N 3.25Å; S58-L62 PolarHBondContact O-N 2.84Å
59C66.8Low68.9Low42 Ų4239.4 Ų39.428%0.28420%0.204SC..Hα-helixtrans-60.8-44.6173.2-173.70000112.5Y47 V61 L62 T63Y47-C59 HydrophobicContact CD1-CB 3.92Å; Y47-C59 HydrophobicContact CD2-CB 3.87Å; Y47-C59 HydrophobicContact CE1-CB 3.94Å; Y47-C59 HydrophobicContact CE2-CB 3.88Å; Y47-C59 HydrophobicContact CG-CB 3.88Å; C59-V61 VanDerWaalsContact C-N 3.25Å; C59-V61 PolarHBondContact O-N 2.77Å; C59-L62 PolarHBondContact O-N 3.48Å; C59-T63 PolarHBondContact O-N 3Å; C59-T63 PolarHBondContact O-OG1 2.88Å
60P64.4Low68.8Low36 Ų3640.9 Ų40.923%0.23421%0.211CC..Hα-helixtrans-55.1-36.7174.3-27.334.9000114.4S58 T63 E64 L99 F144S58-P60 WeakPolarHBondContact OG-CD 3.19Å; P60-T63 WeakPolarHBondContact O-CB 3.4Å; P60-T63 PolarHBondContact O-N 2.6Å; P60-E64 PolarHBondContact O-N 3.31Å; P60-L99 HydrophobicContact CB-CD1 4.3Å; P60-L99 HydrophobicContact CG-CD1 4.07Å; P60-L99 HydrophobicContact CG-CD2 4.26Å; P60-F144 HydrophobicContact CB-CZ 4.03Å
61V63.1Low68Low7 Ų741.1 Ų41.14%0.04222%0.221CC..Hα-helixtrans-66.6-39.9177167.60000110.9L12 V13 S58 C59 T63 E64 H65 F151L12-V61 HydrophobicContact CD2-CG1 4.01Å; L12-V61 HydrophobicContact CG-CG1 4.44Å; V13-V61 HydrophobicContact CG1-CG1 3.7Å; S58-V61 PolarHBondContact O-N 3.25Å; S58-V61 WeakPolarHBondContact OG-CG2 3.5Å; S58-V61 PolarHBondContact OG-N 3.25Å; C59-V61 VanDerWaalsContact C-N 3.25Å; C59-V61 PolarHBondContact O-N 2.77Å; V61-T63 VanDerWaalsContact C-N 3.32Å; V61-E64 PolarHBondContact O-N 3.31Å; V61-H65 WeakPolarHBondContact O-CB 3.43Å; V61-H65 PolarHBondContact O-N 3.12Å; V61-F151 HydrophobicContact CG1-CE2 4.09Å; V61-F151 HydrophobicContact CG1-CZ 3.64Å; V61-F151 WeakPolarHBondContact O-CZ 3.4Å
62L63.3Low67.3Low0 Ų047.2 Ų47.20%025%0.249CC..Hα-helixtrans-73.5-21.4172.7-76.2168.3000113.9L12 Y47 C49 L54 S58 C59 H65 S66 I77L12-L62 HydrophobicContact CD2-CD2 3.53Å; L12-L62 HydrophobicContact CD2-CG 4.22Å; Y47-L62 WeakPolarHBondContact O-CD1 3.41Å; C49-L62 HydrophobicContact CB-CD2 3.98Å; L54-L62 HydrophobicContact CB-CD2 4.35Å; L54-L62 WeakPolarHBondContact O-CD2 3.49Å; S58-L62 PolarHBondContact O-N 2.84Å; C59-L62 PolarHBondContact O-N 3.48Å; L62-H65 HydrophobicContact CD2-CB 4.32Å; L62-H65 WeakPolarHBondContact O-CB 3.38Å; L62-S66 WeakPolarHBondContact O-CB 3.46Å; L62-S66 PolarHBondContact O-N 2.82Å; L62-I77 VanDerWaalsContact C-CD1 3.49Å; L62-I77 HydrophobicContact CB-CD1 3.86Å; L62-I77 HydrophobicContact CB-CG1 4.23Å; L62-I77 HydrophobicContact CB-CG2 4.39Å; L62-I77 HydrophobicContact CD1-CG2 4.45Å
63T62.8Low66.5Low20 Ų2050.8 Ų50.812%0.12326%0.26CS..Hα-helixtrans-69.8-48.9168.8-56.60000110.4C59 P60 V61 H65 S66 L67 V75 I77 L128C59-T63 PolarHBondContact O-N 3Å; C59-T63 PolarHBondContact O-OG1 2.88Å; P60-T63 WeakPolarHBondContact O-CB 3.4Å; P60-T63 PolarHBondContact O-N 2.6Å; V61-T63 VanDerWaalsContact C-N 3.32Å; T63-H65 VanDerWaalsContact C-N 3.33Å; T63-H65 PolarHBondContact O-N 3.24Å; T63-S66 PolarHBondContact O-N 3.45Å; T63-L67 HydrophobicContact CG2-CD1 3.94Å; T63-L67 HydrophobicContact CG2-CG 4.48Å; T63-L67 WeakPolarHBondContact O-CB 3.48Å; T63-L67 VanDerWaalsContact O-CG 3.29Å; T63-L67 WeakPolarHBondContact O-CG 3.49Å; T63-L67 PolarHBondContact O-N 3.26Å; T63-V75 HydrophobicContact CG2-CG1 4.19Å; T63-I77 WeakPolarHBondContact OG1-CD1 3.28Å; T63-L128 HydrophobicContact CG2-CD1 3.9Å
64E61.6Low65.9Low37 Ų3754.8 Ų54.817%0.17328%0.278CS..Hα-helixtrans-61.2-42.3174.5-175.4163.9-13600111P60 V61 S66 L67 I68 K148 F151P60-E64 PolarHBondContact O-N 3.31Å; V61-E64 PolarHBondContact O-N 3.31Å; E64-S66 PolarHBondContact O-N 2.85Å; E64-L67 PolarHBondContact O-N 3.02Å; E64-I68 HydrophobicContact CG-CD1 3.57Å; E64-I68 HydrophobicContact CG-CG1 4.35Å; E64-I68 WeakPolarHBondContact O-CB 3.17Å; E64-I68 WeakPolarHBondContact O-CG1 3.47Å; E64-I68 PolarHBondContact O-N 3.15Å; E64-K148 IonicContact OE1-NZ 2.6Å; E64-K148 PolarHBondContact OE1-NZ 3.32Å; E64-F151 HydrophobicContact CB-CD2 4.39Å; E64-F151 HydrophobicContact CB-CE2 4.08Å; E64-F151 HydrophobicContact CG-CD2 3.85Å; E64-F151 HydrophobicContact CG-CE2 4.06Å
65H70.7Confident65.3Low16 Ų1656 Ų567%0.07429%0.287CS..Hα-helixtrans-49.9-54.7170.1173.266000112.2L12 C52 V61 L62 T63 I68 N69 H70 F151L12-H65 HydrophobicContact CD2-CB 3.97Å; C52-H65 PolarHBondContact SG-NE2 3.01Å; V61-H65 WeakPolarHBondContact O-CB 3.43Å; V61-H65 PolarHBondContact O-N 3.12Å; L62-H65 HydrophobicContact CD2-CB 4.32Å; L62-H65 WeakPolarHBondContact O-CB 3.38Å; T63-H65 VanDerWaalsContact C-N 3.33Å; T63-H65 PolarHBondContact O-N 3.24Å; H65-I68 PolarHBondContact O-N 3.38Å; H65-N69 WeakPolarHBondContact CE1-CB 3.33Å; H65-N69 PolarHBondContact CE1-ND2 3.37Å; H65-N69 PolarHBondContact ND1-ND2 2.96Å; H65-N69 WeakPolarHBondContact O-CB 3.5Å; H65-N69 PolarHBondContact O-N 3.12Å; H65-N69 PolarHBondContact O-ND2 3.36Å; H65-H70 AromaticContact CD2-NE2 3.83Å; H65-H70 AromaticContact NE2-CD2 2.84Å; H65-H70 PolarHBondContact NE2-CD2 3.2Å; H65-H70 AromaticContact NE2-CE1 2.92Å; H65-H70 PolarHBondContact NE2-CE1 3.46Å; H65-H70 AromaticContact NE2-CG 3.89Å; H65-H70 AromaticContact NE2-ND1 3.91Å; H65-H70 AromaticContact NE2-NE2 2Å; H65-H70 PolarHBondContact NE2-NE2 2.95Å; H65-F151 HydrophobicContact CB-CD1 4.26Å; H65-F151 HydrophobicContact CB-CE1 3.45Å; H65-F151 VanDerWaalsContact CB-CE1 3.45Å; H65-F151 HydrophobicContact CB-CZ 3.9Å; H65-F151 AromaticContact ND1-CE1 3.95Å
66S66.6Low65.3Low0 Ų057.2 Ų57.20%030%0.296CS..Hα-helixtrans-69.1-36.7-174-165.80000111.9L62 T63 E64 I68 H70L62-S66 WeakPolarHBondContact O-CB 3.46Å; L62-S66 PolarHBondContact O-N 2.82Å; T63-S66 PolarHBondContact O-N 3.45Å; E64-S66 PolarHBondContact O-N 2.85Å; S66-I68 VanDerWaalsContact C-N 3.32Å; S66-I68 PolarHBondContact O-N 2.93Å; S66-H70 CarbonylContact O-C 3.47Å; S66-H70 VanDerWaalsContact O-C 3.3Å; S66-H70 VanDerWaalsContact O-CA 3.29Å; S66-H70 WeakPolarHBondContact O-CA 3.4Å; S66-H70 WeakPolarHBondContact O-CB 3.32Å; S66-H70 PolarHBondContact O-N 3.31Å
67L65Low65.1Low106 Ų10659.1 Ų59.156%0.55531%0.306SS*.Hα-helixtrans-68.2-29.8176.8-69.6170.1000112.8T63 E64 V75T63-L67 HydrophobicContact CG2-CD1 3.94Å; T63-L67 HydrophobicContact CG2-CG 4.48Å; T63-L67 WeakPolarHBondContact O-CB 3.48Å; T63-L67 VanDerWaalsContact O-CG 3.29Å; T63-L67 WeakPolarHBondContact O-CG 3.49Å; T63-L67 PolarHBondContact O-N 3.26Å; E64-L67 PolarHBondContact O-N 3.02Å; L67-V75 HydrophobicContact CD2-CG2 3.71Å; L67-V75 HydrophobicContact CG-CG2 3.94Å
68I64.3Low65.1Low67 Ų6762 Ų6234%0.34432%0.318SS..Hα-helixtrans-87.9-42.1179.7-67.4174.2000112.1E64 H65 S66 I71 F151E64-I68 HydrophobicContact CG-CD1 3.57Å; E64-I68 HydrophobicContact CG-CG1 4.35Å; E64-I68 WeakPolarHBondContact O-CB 3.17Å; E64-I68 WeakPolarHBondContact O-CG1 3.47Å; E64-I68 PolarHBondContact O-N 3.15Å; H65-I68 PolarHBondContact O-N 3.38Å; S66-I68 VanDerWaalsContact C-N 3.32Å; S66-I68 PolarHBondContact O-N 2.93Å; I68-I71 WeakPolarHBondContact O-CG1 3.41Å; I68-F151 HydrophobicContact CD1-CB 3.75Å; I68-F151 HydrophobicContact CD1-CG 4.25Å
69N67.2Low65.6Low76 Ų7663.3 Ų63.341%0.40633%0.326SS..Hα-helixtrans-101.1-13.9-170.3-61.3-85.8000113.6H65H65-N69 WeakPolarHBondContact CE1-CB 3.33Å; H65-N69 PolarHBondContact CE1-ND2 3.37Å; H65-N69 PolarHBondContact ND1-ND2 2.96Å; H65-N69 WeakPolarHBondContact O-CB 3.5Å; H65-N69 PolarHBondContact O-N 3.12Å; H65-N69 PolarHBondContact O-ND2 3.36Å
70H72Confident65.7Low30 Ų3063.9 Ų63.914%0.13933%0.326CS..  trans-13146-178.7-49.3-42.9000110.6C49 H51 H65 S66 E72 K73C49-H70 VanDerWaalsContact SG-CD2 3.56Å; H51-H70 VanDerWaalsContact CB-CD2 3.44Å; H51-H70 WeakPolarHBondContact CB-CD2 3.36Å; H51-H70 AromaticContact CD2-CD2 3.75Å; H51-H70 AromaticContact CD2-CG 3.97Å; H51-H70 AromaticContact CG-CD2 3.97Å; H65-H70 AromaticContact CD2-NE2 3.83Å; H65-H70 AromaticContact NE2-CD2 2.84Å; H65-H70 PolarHBondContact NE2-CD2 3.2Å; H65-H70 AromaticContact NE2-CE1 2.92Å; H65-H70 PolarHBondContact NE2-CE1 3.46Å; H65-H70 AromaticContact NE2-CG 3.89Å; H65-H70 AromaticContact NE2-ND1 3.91Å; H65-H70 AromaticContact NE2-NE2 2Å; H65-H70 PolarHBondContact NE2-NE2 2.95Å; S66-H70 CarbonylContact O-C 3.47Å; S66-H70 VanDerWaalsContact O-C 3.3Å; S66-H70 VanDerWaalsContact O-CA 3.29Å; S66-H70 WeakPolarHBondContact O-CA 3.4Å; S66-H70 WeakPolarHBondContact O-CB 3.32Å; S66-H70 PolarHBondContact O-N 3.31Å; H70-E72 PolarHBondContact O-N 3.21Å; H70-K73 HydrophobicContact CB-CB 4.29Å; H70-K73 PolarHBondContact O-N 3.38Å; H70-K73 VanDerWaalsContact O-O 3.1Å
71I60.3Low65.8Low141 Ų14164.3 Ų64.372%0.72332%0.323SS*.THydrogen-bonded Turntrans-48-35.8-175-56.5172.8000112.8I68I68-I71 WeakPolarHBondContact O-CG1 3.41Å
72E58Low65.9Low189 Ų18968.9 Ų68.988%0.88335%0.345SS*.THydrogen-bonded Turntrans-89.43.8-177.1-59.8174.8164.200114H70H70-E72 PolarHBondContact O-N 3.21Å
73K61.2Low65.6Low122 Ų12270 Ų7053%0.5335%0.351SS..SBendtrans-129.6144.9-174.7-53.7-172.5-177.9-176.60111.6H51 H70H51-K73 WeakPolarHBondContact ND1-CD 3.44Å; H70-K73 HydrophobicContact CB-CB 4.29Å; H70-K73 PolarHBondContact O-N 3.38Å; H70-K73 VanDerWaalsContact O-O 3.1Å
74E64.7Low65.3Low175 Ų17574.6 Ų74.682%0.81837%0.37SS*.  trans-58.5144.7173.3-61.3-164.7140.300111.9H51 S76H51-E74 PolarHBondContact NE2-O 2.95Å; E74-S76 PolarHBondContact O-N 3.48Å
75V64.3Low64.3Low61 Ų6176.8 Ų76.837%0.3739%0.39SS..  trans-65.3101.8179.6178.40000109.8T63 L67 I77T63-V75 HydrophobicContact CG2-CG1 4.19Å; L67-V75 HydrophobicContact CD2-CG2 3.71Å; L67-V75 HydrophobicContact CG-CG2 3.94Å; V75-I77 HydrophobicContact CG1-CD1 3.64Å; V75-I77 HydrophobicContact CG1-CG1 3.94Å
76S68.7Low62.7Low33 Ų3378.6 Ų78.623%0.23141%0.413CS..  trans-112.891.8-172.9-154.40000110.4R50 E74R50-S76 PolarHBondContact N-O 3.41Å; E74-S76 PolarHBondContact O-N 3.48Å
77I67.8Low61.1Low40 Ų4086.1 Ų86.121%0.20545%0.453CS..EExtended strand (participates in β ladder)trans-115.1136-177.5-56.6168.2000109.2Y47 Q48 L62 T63 V75Y47-I77 HydrophobicContact CD1-CG2 4.46Å; Q48-I77 CarbonylContact O-C 3.45Å; Q48-I77 WeakPolarHBondContact O-CA 3.14Å; L62-I77 VanDerWaalsContact C-CD1 3.49Å; L62-I77 HydrophobicContact CB-CD1 3.86Å; L62-I77 HydrophobicContact CB-CG1 4.23Å; L62-I77 HydrophobicContact CB-CG2 4.39Å; L62-I77 HydrophobicContact CD1-CG2 4.45Å; T63-I77 WeakPolarHBondContact OG1-CD1 3.28Å; V75-I77 HydrophobicContact CG1-CD1 3.64Å; V75-I77 HydrophobicContact CG1-CG1 3.94Å
78Q69.3Low59.7Low78 Ų7883.6 Ų83.636%0.36444%0.443SS..EExtended strand (participates in β ladder)trans-120.7136.5177.7172.4165.1-22.600110.1Y47 Q48 R50 I80Y47-Q78 CarbonylContact C-O 3.34Å; Y47-Q78 WeakPolarHBondContact CA-O 3.34Å; Q48-Q78 PolarHBondContact N-O 2.87Å; Q48-Q78 PolarHBondContact O-N 2.99Å; R50-Q78 HydrophobicContact CG-CB 4.28Å; R50-Q78 VanDerWaalsContact CZ-OE1 3.26Å; Q78-I80 HydrophobicContact CG-CG2 4.23Å
79C75Confident58Low53 Ų5387.2 Ų87.236%0.35846%0.461SS..EExtended strand (participates in β ladder)trans-76128.9164.5-167.50000108.8Y47 Y81Y47-C79 HydrophobicContact CD1-CB 4.1Å; Y47-C79 HydrophobicContact CE1-CB 4.17Å; C79-Y81 PolarHBondContact SG-O 3.33Å
80I70.4Confident56.4Low54 Ų5488.6 Ų88.628%0.27746%0.464SS..EExtended strand (participates in β ladder)trans-112.6-14.6-178.660.6164.5000113.1I6 L46 Q48 I55 Q78I6-I80 HydrophobicContact CD1-CD1 4.11Å; L46-I80 HydrophobicContact CB-CD1 4.21Å; L46-I80 HydrophobicContact CB-CG1 3.78Å; L46-I80 WeakPolarHBondContact O-CG1 3.42Å; L46-I80 PolarHBondContact O-N 3.03Å; Q48-I80 HydrophobicContact CB-CD1 4.28Å; Q48-I80 HydrophobicContact CB-CG1 4.43Å; Q48-I80 HydrophobicContact CB-CG2 3.73Å; I55-I80 HydrophobicContact CD1-CD1 3.6Å; I55-I80 HydrophobicContact CG1-CD1 3.81Å; I55-I80 HydrophobicContact CG2-CD1 4.19Å; Q78-I80 HydrophobicContact CG-CG2 4.23Å
81Y65.4Low54.7Low45 Ų4593.7 Ų93.718%0.17650%0.497CS..EExtended strand (participates in β ladder)trans-155.4138.9173.6173.3-95.3000108.7F44 S45 L46 C79 N83F44-Y81 HydrophobicContact CD1-CE1 4.45Å; F44-Y81 HydrophobicContact CD2-CD1 4.09Å; F44-Y81 AromaticContact CD2-CE1 4Å; F44-Y81 HydrophobicContact CD2-CE1 4Å; F44-Y81 HydrophobicContact CE1-CE1 4.05Å; F44-Y81 AromaticContact CE2-CD1 3.72Å; F44-Y81 HydrophobicContact CE2-CD1 3.72Å; F44-Y81 AromaticContact CE2-CE1 3.55Å; F44-Y81 HydrophobicContact CE2-CE1 3.55Å; F44-Y81 HydrophobicContact CG-CE1 4.42Å; F44-Y81 HydrophobicContact CZ-CD1 4.2Å; F44-Y81 AromaticContact CZ-CE1 3.58Å; F44-Y81 HydrophobicContact CZ-CE1 3.58Å; S45-Y81 CarbonylContact C-O 3.48Å; S45-Y81 WeakPolarHBondContact CA-O 3.32Å; L46-Y81 HydrophobicContact CD1-CD1 4.46Å; L46-Y81 HydrophobicContact CG-CD1 4.28Å; L46-Y81 PolarHBondContact N-O 2.86Å; L46-Y81 PolarHBondContact O-N 2.85Å; C79-Y81 PolarHBondContact SG-O 3.33Å; Y81-N83 HydrophobicContact CE1-CB 4.08Å; Y81-N83 PolarHBondContact OH-ND2 2.92Å
82Q65.6Low53.9Low104 Ų10489.7 Ų89.749%0.48649%0.491SS..EExtended strand (participates in β ladder)trans-148.2119.8178.3179.4165.957.500108.4H84Q82-H84 VanDerWaalsContact CD-CD2 3.42Å; Q82-H84 VanDerWaalsContact CG-CD2 3.48Å; Q82-H84 WeakPolarHBondContact CG-CD2 3.26Å
83N56.2Low53.2Low24 Ų2487 Ų8713%0.12848%0.479CS..  trans-97.1102.9175.2-153.9-80.7000109.8L43 F44 Y81L43-N83 VanDerWaalsContact CD2-O 3.29Å; L43-N83 WeakPolarHBondContact CD2-O 3.37Å; F44-N83 PolarHBondContact O-N 2Å; F44-N83 VanDerWaalsContact O-N 3.17Å; Y81-N83 HydrophobicContact CE1-CB 4.08Å; Y81-N83 PolarHBondContact OH-ND2 2.92Å
84H56.9Low52.7Low115 Ų11584.6 Ų84.653%0.53248%0.482SS..  trans-122.7114.3170.2-72.1-36.7000108.8Q82Q82-H84 VanDerWaalsContact CD-CD2 3.42Å; Q82-H84 VanDerWaalsContact CG-CD2 3.48Å; Q82-H84 WeakPolarHBondContact CG-CD2 3.26Å
85S41.2Very low52.5Low84 Ų8481.4 Ų81.459%0.58747%0.468SS*.  trans-110.313.9178.954.20000113.6
86G37.4Very low52.5Low54 Ų5482.2 Ų82.256%0.55747%0.465SS*.SBendtrans-161.6150.5175.200000111.6
87N31.5Very low52.2Low157 Ų15783.4 Ų83.484%0.8447%0.467SS*.  trans-81.1126.5173.9-68.2-42.3000109.6
88P36.4Very low52.1Low54 Ų5481.8 Ų81.835%0.35146%0.459SS..  trans-71.5132.517529.1-33.3000110.7F90 D135P88-F90 PolarHBondContact O-N 2.84Å; P88-D135 WeakPolarHBondContact CB-OD2 3.13Å
89I28.1Very low51.8Low142 Ų14280.9 Ų80.973%0.72846%0.456SS*.  trans-94.297.6-176.9-59.1176.8000108.9T91I89-T91 PolarHBondContact O-N 2.92Å
90F34.8Very low50.8Low105 Ų10581.1 Ų81.146%0.46145%0.454SS..  trans-71.1113.2-175.5-104.7-103.8000113.4P88 T133P88-F90 PolarHBondContact O-N 2.84Å; F90-T133 HydrophobicContact CE2-CG2 4.02Å; F90-T133 HydrophobicContact CZ-CG2 4.46Å
91T34.8Very low50.3Low137 Ų13781.2 Ų81.284%0.8446%0.459SS*.  trans-13372.9166.658.90000111.2I89I89-T91 PolarHBondContact O-N 2.92Å
92G43.8Very low50.3Low58 Ų5883.6 Ų83.660%0.59848%0.482SS*.SBendtrans-175.2148.4175.500000112.3
93E43.9Very low50.2Low132 Ų13281.9 Ų81.962%0.61747%0.473SS*.  trans-64.5137.6174.5-67.8-176.9148.600111M95 K106E93-M95 PolarHBondContact O-N 3.32Å; E93-K106 IonicContact OE1-NZ 2.95Å; E93-K106 VanDerWaalsContact OE2-CE 3.31Å; E93-K106 WeakPolarHBondContact OE2-CE 3.49Å; E93-K106 IonicContact OE2-NZ 3.63Å; E93-K106 PolarHBondContact OE2-NZ 3.47Å
94A51.3Low50.9Low72 Ų7285.1 Ų85.160%0.59549%0.486SS*.  trans-65.2121.3177.900000111.1
95M60Low51.4Low107 Ų10780 Ų8053%0.52746%0.464SS..  trans-119.8140.4174-57.2-170.3-163.200110.5E93E93-M95 PolarHBondContact O-N 3.32Å
96Y64.3Low52.5Low78 Ų7882.3 Ų82.331%0.30646%0.463SS..EExtended strand (participates in β ladder)trans-91.4119.4175.6-53.6-77.9000109.4K104 A105 V108 T129Y96-K104 CarbonylContact O-C 3.58Å; Y96-K104 WeakPolarHBondContact O-CA 3.3Å; Y96-A105 WeakPolarHBondContact CD2-O 3.03Å; Y96-A105 PolarHBondContact N-O 3.3Å; Y96-A105 PolarHBondContact O-N 3.24Å; Y96-V108 HydrophobicContact CD1-CG2 4.09Å; Y96-V108 HydrophobicContact CD2-CG2 4.29Å; Y96-V108 HydrophobicContact CE1-CG2 3.59Å; Y96-V108 HydrophobicContact CE2-CG2 3.81Å; Y96-V108 HydrophobicContact CG-CG2 4.4Å; Y96-V108 VanDerWaalsContact CZ-CG2 3.42Å; Y96-T129 HydrophobicContact CD1-CG2 3.61Å; Y96-T129 HydrophobicContact CE1-CG2 3.35Å
97E62.9Low53.9Low58 Ų5883.8 Ų83.827%0.27146%0.455SS..EExtended strand (participates in β ladder)trans-101.9143.2179.7-178.7154-153.400111.1F103 K104 Y136E97-F103 WeakPolarHBondContact CA-O 3.45Å; E97-K104 HydrophobicContact CB-CG 4.27Å; E97-K104 VanDerWaalsContact CD-CE 3.41Å; E97-K104 HydrophobicContact CG-CG 4.15Å; E97-K104 WeakPolarHBondContact OE1-CE 3.32Å; E97-K104 IonicContact OE1-NZ 2.68Å; E97-K104 PolarHBondContact OE1-NZ 3.2Å; E97-K104 WeakPolarHBondContact OE2-CE 3.49Å; E97-K104 IonicContact OE2-NZ 2.71Å; E97-K104 PolarHBondContact OE2-NZ 3.32Å; E97-Y136 PolarHBondContact OE1-OH 2.85Å; E97-Y136 PolarHBondContact OE2-OH 2.68Å
98C65.5Low55.6Low6 Ų678.1 Ų78.14%0.04143%0.427CS..PPolyproline II helixtrans-77.3133.2173.1-170.20000110.8L100 F103 L111 H114C98-L100 PolarHBondContact O-N 2.83Å; C98-L100 PolarHBondContact SG-N 2.81Å; C98-L100 VanDerWaalsContact SG-N 3.39Å; C98-F103 HydrophobicContact CB-CB 4.21Å; C98-F103 PolarHBondContact N-O 3.44Å; C98-L111 HydrophobicContact CB-CD1 3.71Å; C98-H114 PolarHBondContact SG-CD2 2.89Å; C98-H114 PolarHBondContact SG-NE2 2.95Å; C98-H114 VanDerWaalsContact SG-NE2 3.44Å
99L62.4Low57.2Low59 Ų5982.3 Ų82.331%0.30944%0.439SS..SBendtrans-74.5-4.8176.1-57173.9000112.6P60 Y115 L128 F144P60-L99 HydrophobicContact CB-CD1 4.3Å; P60-L99 HydrophobicContact CG-CD1 4.07Å; P60-L99 HydrophobicContact CG-CD2 4.26Å; L99-Y115 WeakPolarHBondContact CB-OH 3.3Å; L99-Y115 WeakPolarHBondContact CG-OH 3.2Å; L99-Y115 PolarHBondContact N-OH 2.88Å; L99-Y115 VanDerWaalsContact N-OH 3.14Å; L99-L128 HydrophobicContact CD1-CD1 4.26Å; L99-L128 HydrophobicContact CD1-CD2 4.13Å; L99-L128 HydrophobicContact CD1-CG 4.21Å; L99-F144 HydrophobicContact CB-CZ 4.46Å; L99-F144 WeakPolarHBondContact O-CD2 3.48Å; L99-F144 WeakPolarHBondContact O-CE1 3.46Å; L99-F144 WeakPolarHBondContact O-CE2 3.29Å; L99-F144 WeakPolarHBondContact O-CG 3.46Å; L99-F144 WeakPolarHBondContact O-CZ 3.19Å
100L55.3Low59.2Low58 Ų5878.9 Ų78.930%0.30442%0.423SS..SBendtrans-118.3-10.5-172.9-61.6177.9000114.2C98 Y115 H119 I121 F144C98-L100 PolarHBondContact O-N 2.83Å; C98-L100 PolarHBondContact SG-N 2.81Å; C98-L100 VanDerWaalsContact SG-N 3.39Å; L100-Y115 HydrophobicContact CD1-CD1 4.19Å; L100-Y115 HydrophobicContact CD1-CE1 3.82Å; L100-Y115 HydrophobicContact CG-CE1 4.11Å; L100-H119 WeakPolarHBondContact CB-CE1 3.21Å; L100-H119 WeakPolarHBondContact CB-NE2 3.21Å; L100-H119 HydrophobicContact CD1-CB 3.78Å; L100-I121 HydrophobicContact CD1-CD1 3.61Å; L100-F144 HydrophobicContact CD2-CD1 3.64Å; L100-F144 HydrophobicContact CD2-CE1 3.93Å; L100-F144 HydrophobicContact CD2-CG 4.4Å
101C58Low60.8Low56 Ų5674.3 Ų74.338%0.37840%0.403SS..SBendtrans-164.1171.9167760000110.9F103 H114C101-F103 PolarHBondContact O-N 3.26Å; C101-H114 PolarHBondContact SG-CE1 3.21Å; C101-H114 PolarHBondContact SG-NE2 3.44Å
102S67.1Low62.2Low95 Ų9570 Ų7066%0.66438%0.377SS*.SBendtrans-67.720.3-175.9-42.40000116.4
103F63.6Low63.5Low69 Ų6972.5 Ų72.530%0.30338%0.376SS..  trans-76.2133.7178.2178.1-95.6000111.5E97 C98 C101 A105 L111 H114E97-F103 WeakPolarHBondContact CA-O 3.45Å; C98-F103 HydrophobicContact CB-CB 4.21Å; C98-F103 PolarHBondContact N-O 3.44Å; C101-F103 PolarHBondContact O-N 3.26Å; F103-A105 HydrophobicContact CE1-CB 3.79Å; F103-A105 HydrophobicContact CZ-CB 4.22Å; F103-L111 HydrophobicContact CD1-CD1 4.44Å; F103-H114 WeakPolarHBondContact CB-CE1 3.29Å; F103-H114 HydrophobicContact CD1-CB 3.61Å; F103-H114 AromaticContact CD1-CD2 3.6Å; F103-H114 AromaticContact CD1-CG 3.28Å; F103-H114 AromaticContact CD1-ND1 3.6Å; F103-H114 AromaticContact CD2-ND1 3.67Å; F103-H114 HydrophobicContact CE1-CB 3.4Å; F103-H114 AromaticContact CE1-CG 3.64Å; F103-H114 HydrophobicContact CG-CB 4.28Å; F103-H114 AromaticContact CG-CD2 3.94Å; F103-H114 AromaticContact CG-CE1 3.61Å; F103-H114 AromaticContact CG-CG 3.59Å; F103-H114 AromaticContact CG-ND1 3.36Å; F103-H114 WeakPolarHBondContact CG-ND1 3.34Å; F103-H114 AromaticContact CG-NE2 3.95Å; F103-H114 HydrophobicContact CZ-CB 3.92Å
104K70.5Confident64.7Low91 Ų9166.6 Ų66.640%0.39635%0.348SS..EExtended strand (participates in β ladder)trans-128.5143.9177-55.9-170.9-170.6-126.90110.6Y96 E97 Y136Y96-K104 CarbonylContact O-C 3.58Å; Y96-K104 WeakPolarHBondContact O-CA 3.3Å; E97-K104 HydrophobicContact CB-CG 4.27Å; E97-K104 VanDerWaalsContact CD-CE 3.41Å; E97-K104 HydrophobicContact CG-CG 4.15Å; E97-K104 WeakPolarHBondContact OE1-CE 3.32Å; E97-K104 IonicContact OE1-NZ 2.68Å; E97-K104 PolarHBondContact OE1-NZ 3.2Å; E97-K104 WeakPolarHBondContact OE2-CE 3.49Å; E97-K104 IonicContact OE2-NZ 2.71Å; E97-K104 PolarHBondContact OE2-NZ 3.32Å; K104-Y136 PolarHBondContact NZ-OH 3.38Å
105A67.8Low65.3Low8 Ų863.7 Ų63.77%0.06632%0.321CS..EExtended strand (participates in β ladder)trans-139.6144.4-175.300000112.1Y96 F103 E107 N110Y96-A105 WeakPolarHBondContact CD2-O 3.03Å; Y96-A105 PolarHBondContact N-O 3.3Å; Y96-A105 PolarHBondContact O-N 3.24Å; F103-A105 HydrophobicContact CE1-CB 3.79Å; F103-A105 HydrophobicContact CZ-CB 4.22Å; A105-E107 VanDerWaalsContact C-N 3.31Å; A105-N110 HydrophobicContact CB-CB 3.71Å
106K64.1Low65.7Low133 Ų13363.8 Ų63.858%0.57832%0.319SS*.SBendtrans-77.8-10.9171.7-64-158.9-178.3-164.10114.4E93E93-K106 IonicContact OE1-NZ 2.95Å; E93-K106 VanDerWaalsContact OE2-CE 3.31Å; E93-K106 WeakPolarHBondContact OE2-CE 3.49Å; E93-K106 IonicContact OE2-NZ 3.63Å; E93-K106 PolarHBondContact OE2-NZ 3.47Å
107E65Low65.8Low84 Ų8463.5 Ų63.539%0.39333%0.333SS..SBendtrans-131.7142.5-179.6-76.3-173.2-122.100112.1A105 K109 N110 L111A105-E107 VanDerWaalsContact C-N 3.31Å; E107-K109 PolarHBondContact O-N 3.48Å; E107-K109 WeakPolarHBondContact OE2-CD 3.3Å; E107-K109 IonicContact OE2-NZ 2.8Å; E107-K109 PolarHBondContact OE2-NZ 3.47Å; E107-N110 PolarHBondContact O-N 3.3Å; E107-N110 VanDerWaalsContact O-N 3.09Å; E107-L111 PolarHBondContact O-N 3.26Å
108V69.1Low66.1Low39 Ų3967.9 Ų67.924%0.23635%0.352CS..Hα-helixtrans-53.9-40.9172.3-174.80000111Y96 N110 L111 T112 P126 T129Y96-V108 HydrophobicContact CD1-CG2 4.09Å; Y96-V108 HydrophobicContact CD2-CG2 4.29Å; Y96-V108 HydrophobicContact CE1-CG2 3.59Å; Y96-V108 HydrophobicContact CE2-CG2 3.81Å; Y96-V108 HydrophobicContact CG-CG2 4.4Å; Y96-V108 VanDerWaalsContact CZ-CG2 3.42Å; V108-N110 VanDerWaalsContact C-N 3.27Å; V108-N110 PolarHBondContact O-N 2.92Å; V108-L111 CarbonylContact O-C 3.56Å; V108-L111 WeakPolarHBondContact O-CA 3.19Å; V108-L111 PolarHBondContact O-N 3.25Å; V108-T112 PolarHBondContact O-N 3.21Å; V108-T112 PolarHBondContact O-OG1 3.04Å; V108-P126 HydrophobicContact CG1-CB 4.45Å; V108-T129 HydrophobicContact CG2-CG2 4.04Å
109K69.2Low66.2Low141 Ų14170.5 Ų70.561%0.61336%0.363SS*.Hα-helixtrans-53.9-43.7178.2-58.8179.9-159.3130.80112.4E107 T112 L113E107-K109 PolarHBondContact O-N 3.48Å; E107-K109 WeakPolarHBondContact OE2-CD 3.3Å; E107-K109 IonicContact OE2-NZ 2.8Å; E107-K109 PolarHBondContact OE2-NZ 3.47Å; K109-T112 PolarHBondContact O-N 2.78Å; K109-L113 WeakPolarHBondContact O-CB 3.12Å; K109-L113 VanDerWaalsContact O-CG 3.3Å; K109-L113 WeakPolarHBondContact O-CG 3.41Å; K109-L113 PolarHBondContact O-N 3.44Å
110N69.5Low65.6Low71 Ų7170.2 Ų70.238%0.3837%0.374SS..Hα-helixtrans-71.3-33.3-179.3-69.7-25.5000111.2A105 E107 V108 H114A105-N110 HydrophobicContact CB-CB 3.71Å; E107-N110 PolarHBondContact O-N 3.3Å; E107-N110 VanDerWaalsContact O-N 3.09Å; V108-N110 VanDerWaalsContact C-N 3.27Å; V108-N110 PolarHBondContact O-N 2.92Å; N110-H114 VanDerWaalsContact O-CB 3.26Å; N110-H114 WeakPolarHBondContact O-CB 3.19Å; N110-H114 PolarHBondContact O-N 2.85Å
111L68.1Low65.7Low9 Ų970.5 Ų70.55%0.04738%0.375CS..Hα-helixtrans-69.4-42.5170.5179.758.1000112.3C98 F103 E107 V108 H114 Y115C98-L111 HydrophobicContact CB-CD1 3.71Å; F103-L111 HydrophobicContact CD1-CD1 4.44Å; E107-L111 PolarHBondContact O-N 3.26Å; V108-L111 CarbonylContact O-C 3.56Å; V108-L111 WeakPolarHBondContact O-CA 3.19Å; V108-L111 PolarHBondContact O-N 3.25Å; L111-H114 WeakPolarHBondContact O-CB 3.46Å; L111-H114 PolarHBondContact O-N 2.71Å; L111-Y115 HydrophobicContact CD1-CD2 3.78Å; L111-Y115 HydrophobicContact CD1-CE2 3.58Å; L111-Y115 HydrophobicContact CD2-CE2 4.03Å; L111-Y115 HydrophobicContact CG-CD2 3.8Å; L111-Y115 HydrophobicContact CG-CE2 3.69Å; L111-Y115 VanDerWaalsContact O-CD2 3.32Å; L111-Y115 WeakPolarHBondContact O-CD2 3.42Å; L111-Y115 PolarHBondContact O-N 2.94Å
112T64.7Low65.3Low47 Ų4774.2 Ų74.229%0.28839%0.385SS..Hα-helixtrans-63.4-43.7175.5-590000111.6V108 K109 H114 Y115 F116 A124V108-T112 PolarHBondContact O-N 3.21Å; V108-T112 PolarHBondContact O-OG1 3.04Å; K109-T112 PolarHBondContact O-N 2.78Å; T112-H114 VanDerWaalsContact C-N 3.3Å; T112-H114 PolarHBondContact O-N 3.17Å; T112-Y115 PolarHBondContact O-N 3.39Å; T112-F116 WeakPolarHBondContact O-CB 3.26Å; T112-F116 PolarHBondContact O-N 3.14Å; T112-A124 HydrophobicContact CG2-CB 4.38Å
113L70.6Confident64.5Low110 Ų11076.8 Ų76.858%0.57639%0.392SS*.Hα-helixtrans-60.5-39.9172.7-77.6169.3000111.7K109 F116 A117K109-L113 WeakPolarHBondContact O-CB 3.12Å; K109-L113 VanDerWaalsContact O-CG 3.3Å; K109-L113 WeakPolarHBondContact O-CG 3.41Å; K109-L113 PolarHBondContact O-N 3.44Å; L113-F116 PolarHBondContact O-N 3.45Å; L113-A117 VanDerWaalsContact O-CB 3.27Å; L113-A117 WeakPolarHBondContact O-CB 3.02Å; L113-A117 PolarHBondContact O-N 3.03Å
114H68.9Low63.9Low7 Ų774 Ų743%0.03238%0.381CS..Hα-helixtrans-65.8-45.9175.2172.181.5000112.5C98 C101 F103 N110 L111 T112 F116 A117 F118 H119C98-H114 PolarHBondContact SG-CD2 2.89Å; C98-H114 PolarHBondContact SG-NE2 2.95Å; C98-H114 VanDerWaalsContact SG-NE2 3.44Å; C101-H114 PolarHBondContact SG-CE1 3.21Å; C101-H114 PolarHBondContact SG-NE2 3.44Å; F103-H114 WeakPolarHBondContact CB-CE1 3.29Å; F103-H114 HydrophobicContact CD1-CB 3.61Å; F103-H114 AromaticContact CD1-CD2 3.6Å; F103-H114 AromaticContact CD1-CG 3.28Å; F103-H114 AromaticContact CD1-ND1 3.6Å; F103-H114 AromaticContact CD2-ND1 3.67Å; F103-H114 HydrophobicContact CE1-CB 3.4Å; F103-H114 AromaticContact CE1-CG 3.64Å; F103-H114 HydrophobicContact CG-CB 4.28Å; F103-H114 AromaticContact CG-CD2 3.94Å; F103-H114 AromaticContact CG-CE1 3.61Å; F103-H114 AromaticContact CG-CG 3.59Å; F103-H114 AromaticContact CG-ND1 3.36Å; F103-H114 WeakPolarHBondContact CG-ND1 3.34Å; F103-H114 AromaticContact CG-NE2 3.95Å; F103-H114 HydrophobicContact CZ-CB 3.92Å; N110-H114 VanDerWaalsContact O-CB 3.26Å; N110-H114 WeakPolarHBondContact O-CB 3.19Å; N110-H114 PolarHBondContact O-N 2.85Å; L111-H114 WeakPolarHBondContact O-CB 3.46Å; L111-H114 PolarHBondContact O-N 2.71Å; T112-H114 VanDerWaalsContact C-N 3.3Å; T112-H114 PolarHBondContact O-N 3.17Å; H114-F116 VanDerWaalsContact C-N 3.28Å; H114-F116 PolarHBondContact O-N 3.23Å; H114-A117 PolarHBondContact O-N 2.92Å; H114-F118 HydrophobicContact CB-CD2 4.45Å; H114-F118 AromaticContact CE1-CD2 3.68Å; H114-F118 AromaticContact CE1-CG 3.76Å; H114-F118 AromaticContact CG-CD2 3.99Å; H114-F118 AromaticContact ND1-CD2 3.16Å; H114-F118 WeakPolarHBondContact ND1-CD2 3.43Å; H114-F118 AromaticContact ND1-CE2 3.74Å; H114-F118 AromaticContact ND1-CG 3.74Å; H114-F118 PolarHBondContact O-N 2.9Å; H114-H119 AromaticContact CD2-CD2 3.99Å; H114-H119 AromaticContact CE1-NE2 3.93Å; H114-H119 AromaticContact NE2-CD2 3.58Å; H114-H119 AromaticContact NE2-NE2 3.2Å; H114-H119 PolarHBondContact NE2-NE2 3.06Å
115Y64.9Low62.7Low11 Ų1172.4 Ų72.44%0.04338%0.381CS..Hα-helixtrans-57.1-40.6172.7-89.6-65.3000112.5L99 L100 L111 T112 H119 G120 I121 A124 L128L99-Y115 WeakPolarHBondContact CB-OH 3.3Å; L99-Y115 WeakPolarHBondContact CG-OH 3.2Å; L99-Y115 PolarHBondContact N-OH 2.88Å; L99-Y115 VanDerWaalsContact N-OH 3.14Å; L100-Y115 HydrophobicContact CD1-CD1 4.19Å; L100-Y115 HydrophobicContact CD1-CE1 3.82Å; L100-Y115 HydrophobicContact CG-CE1 4.11Å; L111-Y115 HydrophobicContact CD1-CD2 3.78Å; L111-Y115 HydrophobicContact CD1-CE2 3.58Å; L111-Y115 HydrophobicContact CD2-CE2 4.03Å; L111-Y115 HydrophobicContact CG-CD2 3.8Å; L111-Y115 HydrophobicContact CG-CE2 3.69Å; L111-Y115 VanDerWaalsContact O-CD2 3.32Å; L111-Y115 WeakPolarHBondContact O-CD2 3.42Å; L111-Y115 PolarHBondContact O-N 2.94Å; T112-Y115 PolarHBondContact O-N 3.39Å; Y115-H119 HydrophobicContact CD1-CB 4.44Å; Y115-H119 CarbonylContact O-C 3.3Å; Y115-H119 WeakPolarHBondContact O-CA 3.48Å; Y115-H119 WeakPolarHBondContact O-CB 3.37Å; Y115-H119 PolarHBondContact O-N 3.42Å; Y115-G120 PolarHBondContact O-N 3.06Å; Y115-I121 HydrophobicContact CD1-CB 4.34Å; Y115-I121 HydrophobicContact CD1-CD1 3.93Å; Y115-I121 HydrophobicContact CE1-CD1 4.33Å; Y115-I121 PolarHBondContact O-N 3.2Å; Y115-A124 HydrophobicContact CD2-CB 3.86Å; Y115-A124 HydrophobicContact CG-CB 3.83Å; Y115-L128 HydrophobicContact CE2-CD2 4.17Å
116F67.3Low61.5Low110 Ų11076.3 Ų76.348%0.48241%0.406SS..Hα-helixtrans-65.5-52.2175.5-178.8-88.4000111.8T112 L113 H114 G120 K122T112-F116 WeakPolarHBondContact O-CB 3.26Å; T112-F116 PolarHBondContact O-N 3.14Å; L113-F116 PolarHBondContact O-N 3.45Å; H114-F116 VanDerWaalsContact C-N 3.28Å; H114-F116 PolarHBondContact O-N 3.23Å; F116-G120 VanDerWaalsContact O-CA 3.23Å; F116-G120 WeakPolarHBondContact O-CA 3.45Å; F116-G120 PolarHBondContact O-N 3.29Å; F116-G120 VanDerWaalsContact O-N 3.12Å; F116-K122 HydrophobicContact CD2-CB 4.32Å; F116-K122 HydrophobicContact CD2-CG 3.88Å; F116-K122 HydrophobicContact CE2-CB 4.5Å; F116-K122 HydrophobicContact CE2-CD 3.98Å; F116-K122 HydrophobicContact CE2-CG 3.83Å
117A67.4Low60.4Low72 Ų7277.1 Ų77.160%0.59542%0.417SS*.Hα-helixtrans-76.7-42.6-170.700000114.2L113 H114L113-A117 VanDerWaalsContact O-CB 3.27Å; L113-A117 WeakPolarHBondContact O-CB 3.02Å; L113-A117 PolarHBondContact O-N 3.03Å; H114-A117 PolarHBondContact O-N 2.92Å
118F68.6Low59.2Low150 Ų15076.2 Ų76.266%0.65841%0.414SS*.Hα-helixtrans-97.4-24-174-65.6-89.3000113.3H114H114-F118 HydrophobicContact CB-CD2 4.45Å; H114-F118 AromaticContact CE1-CD2 3.68Å; H114-F118 AromaticContact CE1-CG 3.76Å; H114-F118 AromaticContact CG-CD2 3.99Å; H114-F118 AromaticContact ND1-CD2 3.16Å; H114-F118 WeakPolarHBondContact ND1-CD2 3.43Å; H114-F118 AromaticContact ND1-CE2 3.74Å; H114-F118 AromaticContact ND1-CG 3.74Å; H114-F118 PolarHBondContact O-N 2.9Å
119H68Low57.4Low60 Ų6076.5 Ų76.528%0.27842%0.416SS..Hα-helixtrans-119.1-6.9-177.1-56.6-60.8000114.1L100 H114 Y115 I121L100-H119 WeakPolarHBondContact CB-CE1 3.21Å; L100-H119 WeakPolarHBondContact CB-NE2 3.21Å; L100-H119 HydrophobicContact CD1-CB 3.78Å; H114-H119 AromaticContact CD2-CD2 3.99Å; H114-H119 AromaticContact CE1-NE2 3.93Å; H114-H119 AromaticContact NE2-CD2 3.58Å; H114-H119 AromaticContact NE2-NE2 3.2Å; H114-H119 PolarHBondContact NE2-NE2 3.06Å; Y115-H119 HydrophobicContact CD1-CB 4.44Å; Y115-H119 CarbonylContact O-C 3.3Å; Y115-H119 WeakPolarHBondContact O-CA 3.48Å; Y115-H119 WeakPolarHBondContact O-CB 3.37Å; Y115-H119 PolarHBondContact O-N 3.42Å; H119-I121 HydrophobicContact CB-CD1 4.06Å; H119-I121 HydrophobicContact CB-CG1 4.29Å; H119-I121 PolarHBondContact O-N 2.93Å
120G49.9Very low55.7Low53 Ų5379 Ų7955%0.54643%0.427SS..  trans71.39.5179.600000114.5Y115 F116 K122Y115-G120 PolarHBondContact O-N 3.06Å; F116-G120 VanDerWaalsContact O-CA 3.23Å; F116-G120 WeakPolarHBondContact O-CA 3.45Å; F116-G120 PolarHBondContact O-N 3.29Å; F116-G120 VanDerWaalsContact O-N 3.12Å; G120-K122 PolarHBondContact O-N 3.34Å
121I56.5Low53.8Low64 Ų6482.4 Ų82.433%0.32844%0.44SS..  trans-85.7100.3-173.8-67.1168.8000108.6L100 Y115 H119 A124L100-I121 HydrophobicContact CD1-CD1 3.61Å; Y115-I121 HydrophobicContact CD1-CB 4.34Å; Y115-I121 HydrophobicContact CD1-CD1 3.93Å; Y115-I121 HydrophobicContact CE1-CD1 4.33Å; Y115-I121 PolarHBondContact O-N 3.2Å; H119-I121 HydrophobicContact CB-CD1 4.06Å; H119-I121 HydrophobicContact CB-CG1 4.29Å; H119-I121 PolarHBondContact O-N 2.93Å; I121-A124 HydrophobicContact CG2-CB 3.98Å
122K49.8Very low52.1Low135 Ų13587.3 Ų87.359%0.58747%0.466SS*.THydrogen-bonded Turntrans-77-29.3-177.6-53.9-165.1176.1-174.30113.4F116 G120F116-K122 HydrophobicContact CD2-CB 4.32Å; F116-K122 HydrophobicContact CD2-CG 3.88Å; F116-K122 HydrophobicContact CE2-CB 4.5Å; F116-K122 HydrophobicContact CE2-CD 3.98Å; F116-K122 HydrophobicContact CE2-CG 3.83Å; G120-K122 PolarHBondContact O-N 3.34Å
123N50.4Low50.3Low149 Ų14987.8 Ų87.880%0.79747%0.469SS*.THydrogen-bonded Turntrans-105.346.8-179.3-63.46.2000111.1S125N123-S125 PolarHBondContact O-N 3.38Å
124A51.1Low48.4Very low11 Ų1189.3 Ų89.39%0.09147%0.468CS..  trans-71.677.7169.200000109.4T112 Y115 I121T112-A124 HydrophobicContact CG2-CB 4.38Å; Y115-A124 HydrophobicContact CD2-CB 3.86Å; Y115-A124 HydrophobicContact CG-CB 3.83Å; I121-A124 HydrophobicContact CG2-CB 3.98Å
125S46Very low46.6Very low56 Ų5693.9 Ų93.939%0.39249%0.493SS..  trans-57.6141.9-176.3177.50000111.5N123 N127 L128N123-S125 PolarHBondContact O-N 3.38Å; S125-N127 PolarHBondContact O-N 2.84Å; S125-N127 PolarHBondContact OG-N 2.76Å; S125-N127 VanDerWaalsContact OG-N 3.17Å; S125-L128 WeakPolarHBondContact O-CB 3.23Å; S125-L128 PolarHBondContact O-N 3.29Å
126P42.1Very low44.9Very low90 Ų90101.2 Ų101.258%0.58452%0.522SS*.THydrogen-bonded Turntrans-65-0.6169.629.2-35.6000113.5V108 L128 T129V108-P126 HydrophobicContact CG1-CB 4.45Å; P126-L128 VanDerWaalsContact C-N 3.31Å; P126-T129 WeakPolarHBondContact O-CB 3.37Å; P126-T129 PolarHBondContact O-OG1 2.86Å
127N40.5Very low43Very low151 Ų151101.6 Ų101.681%0.80754%0.538SS*.THydrogen-bonded Turntrans-80.4-8.8163.8-77.5-43.6000113.6S125 T129S125-N127 PolarHBondContact O-N 2.84Å; S125-N127 PolarHBondContact OG-N 2.76Å; S125-N127 VanDerWaalsContact OG-N 3.17Å; N127-T129 PolarHBondContact O-N 2.97Å; N127-T129 VanDerWaalsContact O-N 3.12Å
128L40.9Very low41.2Very low65 Ų65102.1 Ų102.134%0.3454%0.538SS..SBendtrans-80.333.6161.5-156.171.5000110.7T63 L99 Y115 S125 P126T63-L128 HydrophobicContact CG2-CD1 3.9Å; L99-L128 HydrophobicContact CD1-CD1 4.26Å; L99-L128 HydrophobicContact CD1-CD2 4.13Å; L99-L128 HydrophobicContact CD1-CG 4.21Å; Y115-L128 HydrophobicContact CE2-CD2 4.17Å; S125-L128 WeakPolarHBondContact O-CB 3.23Å; S125-L128 PolarHBondContact O-N 3.29Å; P126-L128 VanDerWaalsContact C-N 3.31Å
129T31.5Very low39.2Very low45 Ų4599.1 Ų99.128%0.27655%0.548SS..  trans-14861.9-171.9-46.20000110.3Y96 V108 P126 N127Y96-T129 HydrophobicContact CD1-CG2 3.61Å; Y96-T129 HydrophobicContact CE1-CG2 3.35Å; V108-T129 HydrophobicContact CG2-CG2 4.04Å; P126-T129 WeakPolarHBondContact O-CB 3.37Å; P126-T129 PolarHBondContact O-OG1 2.86Å; N127-T129 PolarHBondContact O-N 2.97Å; N127-T129 VanDerWaalsContact O-N 3.12Å
130K33.7Very low37.3Very low194 Ų194100.3 Ų100.384%0.84356%0.557SS**  trans-109.284.3173.1-157.4168.9-171175.50111.2
131H29.7Very low36.3Very low142 Ų142103.9 Ų103.966%0.65756%0.563SS**  trans35.186160.5-147.4-83.3000115.5T133H131-T133 VanDerWaalsContact C-N 3.33Å; H131-T133 PolarHBondContact O-N 2.72Å
132L31.5Very low35.1Very low111 Ų111106.3 Ų106.358%0.58157%0.569SS**  trans-67.491172.3-87.384.5000110.4Y134L132-Y134 HydrophobicContact CB-CD2 3.89Å; L132-Y134 HydrophobicContact CD2-CD2 3.97Å; L132-Y134 HydrophobicContact CG-CD2 3.83Å; L132-Y134 HydrophobicContact CG-CE2 4.35Å; L132-Y134 PolarHBondContact O-N 3Å
133T26.1Very low34.1Very low58 Ų58105.8 Ų105.836%0.35657%0.573SS.*  trans-75.877160.354.10000108.9F90 H131F90-T133 HydrophobicContact CE2-CG2 4.02Å; F90-T133 HydrophobicContact CZ-CG2 4.46Å; H131-T133 VanDerWaalsContact C-N 3.33Å; H131-T133 PolarHBondContact O-N 2.72Å
134Y32.4Very low33.3Very low141 Ų141102.8 Ų102.855%0.55355%0.553SS**  trans-131.2104.4-178.2-85.6-86.3000111L132 Y136L132-Y134 HydrophobicContact CB-CD2 3.89Å; L132-Y134 HydrophobicContact CD2-CD2 3.97Å; L132-Y134 HydrophobicContact CG-CD2 3.83Å; L132-Y134 HydrophobicContact CG-CE2 4.35Å; L132-Y134 PolarHBondContact O-N 3Å; Y134-Y136 PolarHBondContact O-N 3.13Å
135D29.3Very low32.3Very low104 Ų104110 Ų11056%0.55658%0.584SS**  trans-70.5121.3166.7-65.4-46.4000109.6P88P88-D135 WeakPolarHBondContact CB-OD2 3.13Å
136Y29.6Very low31.6Very low164 Ų164113.4 Ų113.464%0.64360%0.598SS**  trans-76.6123.2176.7-106.2-101.4000110.4E97 K104 Y134E97-Y136 PolarHBondContact OE1-OH 2.85Å; E97-Y136 PolarHBondContact OE2-OH 2.68Å; K104-Y136 PolarHBondContact NZ-OH 3.38Å; Y134-Y136 PolarHBondContact O-N 3.13Å
137S27.2Very low31.2Very low118 Ų118110.1 Ų110.183%0.82558%0.579SS**  trans-151.610.3172.5-79.80000117.1
138S31Very low31Very low84 Ų84109.1 Ų109.159%0.58757%0.567SS**  trans-160.679.1174.248.10000115.9L140S138-L140 VanDerWaalsContact C-N 3.28Å; S138-L140 PolarHBondContact O-N 2.95Å
139G26Very low30.8Very low86 Ų86110.2 Ų110.289%0.88758%0.58SS**  trans38.36134.700000125.3
140L29.2Very low31.2Very low86 Ų86111.9 Ų111.945%0.4559%0.587SS.*  trans-91.9116.4-175.1-70.8179.6000112.5Y18 S138 Y142Y18-L140 VanDerWaalsContact O-CD1 3.27Å; Y18-L140 WeakPolarHBondContact O-CD1 3.27Å; S138-L140 VanDerWaalsContact C-N 3.28Å; S138-L140 PolarHBondContact O-N 2.95Å; L140-Y142 HydrophobicContact CB-CD2 4.31Å; L140-Y142 HydrophobicContact CB-CE2 3.69Å; L140-Y142 VanDerWaalsContact O-CD2 3.23Å; L140-Y142 WeakPolarHBondContact O-CD2 3.5Å; L140-Y142 PolarHBondContact O-N 3.43Å
141N27.4Very low31.3Very low128 Ų128103.2 Ų103.268%0.68455%0.549SS*.  trans-86.889.6178.6-167.6-5.9000110.1N143N141-N143 PolarHBondContact O-N 3.22Å; N141-N143 VanDerWaalsContact O-N 3.16Å
142Y30.9Very low31.6Very low114 Ų114102.9 Ų102.945%0.44755%0.55SS..  trans-72.9103.8-176.5-66.1-82.9000111.9S17 L140 F144S17-Y142 PolarHBondContact O-OH 3.31Å; L140-Y142 HydrophobicContact CB-CD2 4.31Å; L140-Y142 HydrophobicContact CB-CE2 3.69Å; L140-Y142 VanDerWaalsContact O-CD2 3.23Å; L140-Y142 WeakPolarHBondContact O-CD2 3.5Å; L140-Y142 PolarHBondContact O-N 3.43Å; Y142-F144 PolarHBondContact O-N 3.03Å
143N29.9Very low31.7Very low125 Ų125101.2 Ų101.267%0.66856%0.559SS**  trans-64.4104.1175.3-74-55.3000111.3N141 H145N141-N143 PolarHBondContact O-N 3.22Å; N141-N143 VanDerWaalsContact O-N 3.16Å; N143-H145 PolarHBondContact O-N 2.96Å
144F32.5Very low31.8Very low86 Ų86106 Ų10638%0.37758%0.582SS.*THydrogen-bonded Turntrans-6612.1179.6-115.8-96.7000115.5P60 L99 L100 Y142P60-F144 HydrophobicContact CB-CZ 4.03Å; L99-F144 HydrophobicContact CB-CZ 4.46Å; L99-F144 WeakPolarHBondContact O-CD2 3.48Å; L99-F144 WeakPolarHBondContact O-CE1 3.46Å; L99-F144 WeakPolarHBondContact O-CE2 3.29Å; L99-F144 WeakPolarHBondContact O-CG 3.46Å; L99-F144 WeakPolarHBondContact O-CZ 3.19Å; L100-F144 HydrophobicContact CD2-CD1 3.64Å; L100-F144 HydrophobicContact CD2-CE1 3.93Å; L100-F144 HydrophobicContact CD2-CG 4.4Å; Y142-F144 PolarHBondContact O-N 3.03Å
145H30.1Very low31.8Very low163 Ų163108.1 Ų108.176%0.75560%0.595SS**THydrogen-bonded Turntrans-86.9-31.1-174-112.8-87.9000113.8N143N143-H145 PolarHBondContact O-N 2.96Å
146D32.1Very low31.8Very low126 Ų126113.9 Ų113.967%0.67461%0.608SS**SBendtrans-83.8-35-170.6-64.9-37.4000113.6K148 S149D146-K148 PolarHBondContact O-N 3.36Å; D146-K148 VanDerWaalsContact O-N 3.12Å; D146-S149 PolarHBondContact O-N 3.09Å
147A33.7Very low31.8Very low22 Ų22112.2 Ų112.218%0.18261%0.611CS.*G310 helixtrans-57.9-28.7178.200000112.9S149 L150A147-S149 PolarHBondContact O-N 3.24Å; A147-L150 WeakPolarHBondContact O-CB 3.43Å; A147-L150 PolarHBondContact O-N 3.13Å
148K36Very low31.9Very low129 Ų129110.4 Ų110.456%0.56160%0.603SS**G310 helixtrans-66.4-7.5-176.5-148.4167-157.872.30114.5E64 D146E64-K148 IonicContact OE1-NZ 2.6Å; E64-K148 PolarHBondContact OE1-NZ 3.32Å; D146-K148 PolarHBondContact O-N 3.36Å; D146-K148 VanDerWaalsContact O-N 3.12Å
149S36.5Very low32Very low89 Ų89110.5 Ų110.562%0.62259%0.593SS**G310 helixtrans-90.3-10.4174.3-57.70000113.8D146 A147D146-S149 PolarHBondContact O-N 3.09Å; A147-S149 PolarHBondContact O-N 3.24Å
150L39.8Very low32.5Very low79 Ų79110.2 Ų110.241%0.41457%0.574SS.*SBendtrans-87.3-10.7-172-60.5175.3000114.4V13 A147V13-L150 HydrophobicContact CG1-CD1 4.47Å; A147-L150 WeakPolarHBondContact O-CB 3.43Å; A147-L150 PolarHBondContact O-N 3.13Å
151F36.8Very low32.8Very low12 Ų12109.9 Ų109.95%0.05357%0.572CS.*SBendtrans-104.722.3-166-76.3-61.6000116.7L12 V61 E64 H65 I68L12-F151 HydrophobicContact CD1-CE1 3.73Å; L12-F151 HydrophobicContact CD1-CZ 4.3Å; L12-F151 HydrophobicContact CD2-CE1 3.75Å; L12-F151 HydrophobicContact CD2-CZ 3.88Å; L12-F151 HydrophobicContact CG-CE1 4.24Å; L12-F151 HydrophobicContact CG-CZ 4.43Å; V61-F151 HydrophobicContact CG1-CE2 4.09Å; V61-F151 HydrophobicContact CG1-CZ 3.64Å; V61-F151 WeakPolarHBondContact O-CZ 3.4Å; E64-F151 HydrophobicContact CB-CD2 4.39Å; E64-F151 HydrophobicContact CB-CE2 4.08Å; E64-F151 HydrophobicContact CG-CD2 3.85Å; E64-F151 HydrophobicContact CG-CE2 4.06Å; H65-F151 HydrophobicContact CB-CD1 4.26Å; H65-F151 HydrophobicContact CB-CE1 3.45Å; H65-F151 VanDerWaalsContact CB-CE1 3.45Å; H65-F151 HydrophobicContact CB-CZ 3.9Å; H65-F151 AromaticContact ND1-CE1 3.95Å; I68-F151 HydrophobicContact CD1-CB 3.75Å; I68-F151 HydrophobicContact CD1-CG 4.25Å
152M35.9Very low33.2Very low136 Ų136110.7 Ų110.767%0.6758%0.576SS**SBendtrans-133.589.8-177.4-60.3-143.977.800114.2L225M152-L225 HydrophobicContact CE-CD1 3.5Å; M152-L225 HydrophobicContact SD-CD1 3.6Å
153G33Very low33.5Very low75 Ų75112.6 Ų112.677%0.77359%0.594SS**  trans119.8109.2156.500000115.1K155G153-K155 PolarHBondContact O-N 3.16Å
154D28.6Very low33.9Very low158 Ų158114.1 Ų114.185%0.84560%0.597SS**  trans-7395179-161.5-14.4000112.2
155K32.3Very low34.1Very low187 Ų187117.5 Ų117.581%0.81362%0.619SS**  trans-14680159.3-71-161.8179.6-176.20111.2G153G153-K155 PolarHBondContact O-N 3.16Å
156R30Very low34.5Very low224 Ų224117.9 Ų117.985%0.84563%0.627SS**SBendtrans29.9104.2155.1-69.4-178.8-77.4150.7-6.7116.8
157N29.4Very low34.7Very low130 Ų130115 Ų11570%0.69563%0.626SS**  trans54.770.5152.5-55.72.3000115.6
158A29.5Very low34.6Very low79 Ų79122.8 Ų122.865%0.65366%0.659SS**  trans-124.412.7175.200000114.9V160A158-V160 PolarHBondContact O-N 3.38Å; A158-V160 VanDerWaalsContact O-N 3.07Å
159F32.2Very low34.6Very low87 Ų87125.7 Ų125.738%0.38268%0.677SS.*  trans-74.692.8162.7-170.2-91.8000108.4L24 L162L24-F159 HydrophobicContact CD1-CB 4.25Å; F159-L162 HydrophobicContact CE2-CD1 4.21Å
160V36.8Very low34.5Very low80 Ų80125.6 Ų125.649%0.48568%0.676SS.*  trans-82134.2160.2178.40000106.5A158 L162A158-V160 PolarHBondContact O-N 3.38Å; A158-V160 VanDerWaalsContact O-N 3.07Å; V160-L162 PolarHBondContact O-N 3.49Å
161D34.5Very low34.3Very low79 Ų79127.3 Ų127.342%0.42270%0.695SS.*  trans-53.1123.1-177.6-80.6-62.7000111.7N163D161-N163 PolarHBondContact O-N 3.34Å
162L37.5Very low34.4Very low144 Ų144135.4 Ų135.475%0.75473%0.732SS**THydrogen-bonded Turntrans-74.619.6179.8-76.7164.2000113.4F159 V160F159-L162 HydrophobicContact CE2-CD1 4.21Å; V160-L162 PolarHBondContact O-N 3.49Å
163N36.3Very low34.2Very low154 Ų154134 Ų13482%0.82474%0.736SS**THydrogen-bonded Turntrans-143.337.3-175.1-62-78.2000111.9D161D161-N163 PolarHBondContact O-N 3.34Å
164Q39.2Very low34.4Very low158 Ų158137.5 Ų137.574%0.73874%0.742SS**SBendtrans-120.8123.4169.7-167.315837.600108.9D166Q164-D166 PolarHBondContact O-N 3.23Å
165D35.9Very low34.6Very low156 Ų156133 Ų13383%0.83473%0.732SS**  trans-62.4131.3-165.4-58.1-82.6000113.3G167D165-G167 VanDerWaalsContact C-N 3.26Å; D165-G167 PolarHBondContact O-N 3.02Å
166D38.1Very low34.9Very low172 Ų172129.6 Ų129.692%0.9273%0.728SS**  trans-68.183169.6-82.6-33.7000108.9Q164Q164-D166 PolarHBondContact O-N 3.23Å
167G37Very low35Very low64 Ų64126.4 Ų126.466%0.6672%0.722SS**  trans-53.5142.5-178.300000113.7D165 M169D165-G167 VanDerWaalsContact C-N 3.26Å; D165-G167 PolarHBondContact O-N 3.02Å; G167-M169 PolarHBondContact O-N 3.12Å
168E31.5Very low35.2Very low187 Ų187126.3 Ų126.387%0.87473%0.732SS**  trans-60.4105-167.1-62.6-174.4121.900113.8S170E168-S170 PolarHBondContact O-N 3.03Å
169M36.6Very low35.2Very low190 Ų190126.3 Ų126.394%0.93674%0.74SS**  trans-78.888.6158.5-92.7-77-167.500108.8G167 S171G167-M169 PolarHBondContact O-N 3.12Å; M169-S171 PolarHBondContact O-N 3.06Å; M169-S171 VanDerWaalsContact O-N 3.15Å
170S34.3Very low35Very low86 Ų86132.7 Ų132.760%0.60176%0.761SS**  trans-51.7113.7-174-52.40000113.3E168 H172E168-S170 PolarHBondContact O-N 3.03Å; S170-H172 VanDerWaalsContact C-N 3.28Å; S170-H172 PolarHBondContact O-N 2.66Å
171S35.5Very low34.7Very low116 Ų116137.7 Ų137.781%0.81178%0.776SS**  trans-75.477.5173.358.60000110.8M169 S173M169-S171 PolarHBondContact O-N 3.06Å; M169-S171 VanDerWaalsContact O-N 3.15Å; S171-S173 PolarHBondContact O-N 3.49Å
172H37.6Very low34.5Very low181 Ų181139.3 Ų139.384%0.83879%0.794SS**  trans-62.8127.7173.5-93.3-81000111.1S170S170-H172 VanDerWaalsContact C-N 3.28Å; S170-H172 PolarHBondContact O-N 2.66Å
173S32.1Very low34.4Very low107 Ų107144.6 Ų144.675%0.74880%0.804SS**  trans-88.2133.4-16454.40000114.5S171S171-S173 PolarHBondContact O-N 3.49Å
174V37Very low34.1Very low149 Ų149140.9 Ų140.990%0.90380%0.802SS**  trans-137.8114.1144.4-173.70000103.4
175G34.3Very low34.2Very low62 Ų62137.5 Ų137.564%0.63980%0.795SS**  91.7124.971.600000108.6
176T37.6Very low34.4Very low117 Ų117139.5 Ų139.572%0.71880%0.799SS**  cis-145.9176.34.953.80000112.4
177E31.7Very low34.5Very low157 Ų157136.6 Ų136.673%0.73478%0.783SS**  trans17.4129.4162.166.7-129.9125.300124.2
178S33.2Very low34.6Very low128 Ų128138.2 Ų138.290%0.89578%0.784SS**  trans60.265.4132.4-56.80000120.4
179G30.5Very low35Very low79 Ų79135.4 Ų135.481%0.81479%0.786SS**  trans-124.3123.1171.500000114.9
180R27.8Very low35.1Very low220 Ų220131.2 Ų131.283%0.8378%0.775SS**  trans-78.8150.4176.6-67.4169.6164.6165.3-7.2112.8
181F29.5Very low35.4Very low185 Ų185136.1 Ų136.181%0.81179%0.789SS**  trans65.1171.5168.6-41.4-63.5000113.5
182S30.7Very low35.7Very low113 Ų113134.2 Ų134.279%0.7977%0.772SS**  cis-146.8175.316.8-92.60000112.2
183R36.6Very low35.7Very low256 Ų256130.9 Ų130.997%0.96676%0.76SS**  trans-64.4135.7166-66.1159.870.5147.8-1.3110
184G30Very low36.1Very low75 Ų75137.7 Ų137.777%0.77377%0.77SS**  trans133.7173.7-178.500000111.7
185S40.1Very low36.6Very low87 Ų87135 Ų13561%0.60876%0.758SS**  cis-127.8132.214.142.90000113.5L187S185-L187 PolarHBondContact O-N 3.03Å; S185-L187 VanDerWaalsContact OG-CD2 3.29Å; S185-L187 WeakPolarHBondContact OG-CD2 3.42Å; S185-L187 WeakPolarHBondContact OG-CG 3.5Å
186H40.8Very low37.8Very low198 Ų198138 Ų13892%0.91776%0.758SS**  trans-65.892.9145.3-80.4-114000106.5S188H186-S188 PolarHBondContact O-N 3.05Å
187L40.7Very low38.9Very low111 Ų111135.2 Ų135.258%0.58174%0.737SS**  trans-68.4120.8176.6-70.4173.9000109.3S185 V192S185-L187 PolarHBondContact O-N 3.03Å; S185-L187 VanDerWaalsContact OG-CD2 3.29Å; S185-L187 WeakPolarHBondContact OG-CD2 3.42Å; S185-L187 WeakPolarHBondContact OG-CG 3.5Å; L187-V192 HydrophobicContact CB-CG2 3.82Å; L187-V192 HydrophobicContact CD1-CG2 3.74Å; L187-V192 HydrophobicContact CG-CG2 4.32Å
188S38.3Very low40.5Very low98 Ų98132.3 Ų132.369%0.68573%0.732SS**  trans-61.9155.8-179.1-168.20000111.5H186 S190H186-S188 PolarHBondContact O-N 3.05Å; S188-S190 PolarHBondContact O-N 3.17Å
189S40Very low41.9Very low128 Ų128129.5 Ų129.590%0.89570%0.703SS**THydrogen-bonded Turntrans-71.316.1-158.3-167.90000116.4
190S38.6Very low43.8Very low103 Ų103132.3 Ų132.372%0.7269%0.693SS**THydrogen-bonded Turntrans-109.7-30-157.6-48.30000116.2S188S188-S190 PolarHBondContact O-N 3.17Å
191Q41.2Very low45.8Very low189 Ų189122 Ų12288%0.88365%0.654SS**  trans-15214.8-159.2-133.6164.5-6.800117.7
192V41.3Very low47.3Very low75 Ų75119.5 Ų119.546%0.45565%0.654SS.*SBendtrans-87.8133177.7-172.70000110.9L187 R194 M197L187-V192 HydrophobicContact CB-CG2 3.82Å; L187-V192 HydrophobicContact CD1-CG2 3.74Å; L187-V192 HydrophobicContact CG-CG2 4.32Å; V192-R194 PolarHBondContact O-N 2.79Å; V192-M197 HydrophobicContact CG1-CE 4.34Å
193N38Very low48.4Very low112 Ų112117.7 Ų117.760%0.59963%0.633SS**  trans-59125.2-167.8-160.6-13000113S195 L196N193-S195 PolarHBondContact O-N 2.83Å; N193-S195 PolarHBondContact OD1-OG 2.85Å; N193-L196 PolarHBondContact O-N 2.76Å
194R40.7Very low49.8Very low250 Ų250108.3 Ų108.394%0.94361%0.606SS**THydrogen-bonded Turntrans-69.1-10-165.4-150.1179.4-169118.5-8.4114.1V192V192-R194 PolarHBondContact O-N 2.79Å
195S46.3Very low51.6Low93 Ų93106.5 Ų106.565%0.6559%0.587SS**THydrogen-bonded Turntrans-91.5-15.1178.351.40000114.8N193N193-S195 PolarHBondContact O-N 2.83Å; N193-S195 PolarHBondContact OD1-OG 2.85Å
196L60.9Low53.1Low123 Ų123105.9 Ų105.964%0.64458%0.577SS**SBendtrans-98.11.3-165.4-136.676.4000115.4N193N193-L196 PolarHBondContact O-N 2.76Å
197M59.6Low54.6Low59 Ų5998.4 Ų98.429%0.29155%0.55SS..  trans-130.677.7-171.6-66-74.3-156.800111.3V192 Y199 A207 H209V192-M197 HydrophobicContact CG1-CE 4.34Å; M197-Y199 VanDerWaalsContact C-N 3.25Å; M197-Y199 PolarHBondContact O-N 3.03Å; M197-A207 HydrophobicContact CB-CB 3.75Å; M197-A207 HydrophobicContact CG-CB 4.35Å; M197-H209 HydrophobicContact SD-CB 3.74Å; M197-H209 PolarHBondContact SD-N 3.16Å
198P66.4Low56.2Low97 Ų9795.4 Ų95.463%0.6353%0.531SS*.  trans-68-18.8-173.624.9-33.1000114.5
199Y60.8Low57.9Low69 Ų6995.5 Ų95.527%0.27152%0.52SS..EExtended strand (participates in β ladder)trans-10696.8-174.1-56.7-73.5000112.3M197 A207 Y208 R211 F214M197-Y199 VanDerWaalsContact C-N 3.25Å; M197-Y199 PolarHBondContact O-N 3.03Å; Y199-A207 CarbonylContact O-C 3.57Å; Y199-A207 WeakPolarHBondContact O-CA 3.19Å; Y199-Y208 PolarHBondContact N-O 3.28Å; Y199-Y208 PolarHBondContact O-N 3.18Å; Y199-R211 HydrophobicContact CD1-CG 4.47Å; Y199-R211 HydrophobicContact CD2-CB 4.49Å; Y199-R211 HydrophobicContact CE1-CB 4.14Å; Y199-R211 HydrophobicContact CE1-CG 3.85Å; Y199-R211 HydrophobicContact CE2-CB 3.86Å; Y199-R211 HydrophobicContact CE2-CG 4.48Å; Y199-F214 HydrophobicContact CD1-CD1 4.1Å; Y199-F214 HydrophobicContact CD1-CG 4.47Å; Y199-F214 HydrophobicContact CG-CB 4.15Å; Y199-F214 HydrophobicContact CG-CD1 4.32Å; Y199-F214 HydrophobicContact CG-CG 4.24Å
200K70.8Confident59.3Low138 Ų13895.3 Ų95.360%0.650%0.503SS*.EExtended strand (participates in β ladder)trans-104.5131.6-180-170.7178-179-179.50113.1G205 N206 A207K200-G205 WeakPolarHBondContact CE-O 3.27Å; K200-N206 CarbonylContact C-O 3.52Å; K200-N206 WeakPolarHBondContact CA-O 3.46Å; K200-A207 HydrophobicContact CB-CB 4.38Å; K200-A207 HydrophobicContact CG-CB 4.39Å
201C70.5Confident60.5Low3 Ų396.5 Ų96.52%0.0249%0.492CS..  trans-78.6125.3175.8-177.20000112H203 G205 N206 F214 H217C201-H203 VanDerWaalsContact C-N 3.33Å; C201-H203 PolarHBondContact SG-N 3.05Å; C201-H203 VanDerWaalsContact SG-N 3.36Å; C201-G205 VanDerWaalsContact O-CA 3.22Å; C201-G205 WeakPolarHBondContact O-CA 3.34Å; C201-G205 PolarHBondContact O-N 2.94Å; C201-N206 PolarHBondContact N-O 3.49Å; C201-F214 HydrophobicContact CB-CE2 4.32Å; C201-H217 WeakPolarHBondContact CB-NE2 3.47Å; C201-H217 PolarHBondContact SG-NE2 2.75Å
202T61Low61.9Low133 Ų13395 Ų9582%0.81648%0.483SS*.THydrogen-bonded Turntrans-75.4-17.8176.152.20000113.6
203H54.4Low63.3Low74 Ų7496.5 Ų96.534%0.34348%0.481SS..THydrogen-bonded Turntrans-89.8-23.4-176.1-62.8-49.4000114.8C201C201-H203 VanDerWaalsContact C-N 3.33Å; C201-H203 PolarHBondContact SG-N 3.05Å; C201-H203 VanDerWaalsContact SG-N 3.36Å
204C66Low64.8Low60 Ų6093.6 Ų93.641%0.40546%0.463SS..THydrogen-bonded Turntrans-140-7.6178.276.10000115.6N206 H217C204-N206 PolarHBondContact SG-OD1 2.86Å; C204-N206 VanDerWaalsContact SG-OD1 3.39Å; C204-H217 PolarHBondContact SG-CE1 3.3Å; C204-H217 PolarHBondContact SG-NE2 2.83Å
205G68.1Low65.8Low36 Ų3684.5 Ų84.537%0.37144%0.441SS..  trans89-12.9178.600000116.4K200 C201K200-G205 WeakPolarHBondContact CE-O 3.27Å; C201-G205 VanDerWaalsContact O-CA 3.22Å; C201-G205 WeakPolarHBondContact O-CA 3.34Å; C201-G205 PolarHBondContact O-N 2.94Å
206N70.2Confident66.7Low74 Ų7486 Ų8640%0.39644%0.438SS..  trans-56143.7179.3-68.111.6000112K200 C201 C204 Y208K200-N206 CarbonylContact C-O 3.52Å; K200-N206 WeakPolarHBondContact CA-O 3.46Å; C201-N206 PolarHBondContact N-O 3.49Å; C204-N206 PolarHBondContact SG-OD1 2.86Å; C204-N206 VanDerWaalsContact SG-OD1 3.39Å; N206-Y208 HydrophobicContact CB-CE2 3.55Å; N206-Y208 PolarHBondContact ND2-OH 3.2Å; N206-Y208 VanDerWaalsContact ND2-OH 3.15Å
207A73.8Confident67.1Low42 Ų4281.1 Ų81.135%0.34741%0.412SS..EExtended strand (participates in β ladder)trans-123.7145.9177.800000111.9M197 Y199 K200M197-A207 HydrophobicContact CB-CB 3.75Å; M197-A207 HydrophobicContact CG-CB 4.35Å; Y199-A207 CarbonylContact O-C 3.57Å; Y199-A207 WeakPolarHBondContact O-CA 3.19Å; K200-A207 HydrophobicContact CB-CB 4.38Å; K200-A207 HydrophobicContact CG-CB 4.39Å
208Y74.3Confident67.1Low48 Ų4880.7 Ų80.719%0.18841%0.412CS..EExtended strand (participates in β ladder)trans-133.9144.4-169.7-63.8-91.9000111.5Y199 N206 F214 H217Y199-Y208 PolarHBondContact N-O 3.28Å; Y199-Y208 PolarHBondContact O-N 3.18Å; N206-Y208 HydrophobicContact CB-CE2 3.55Å; N206-Y208 PolarHBondContact ND2-OH 3.2Å; N206-Y208 VanDerWaalsContact ND2-OH 3.15Å; Y208-F214 HydrophobicContact CD2-CB 4.47Å; Y208-F214 HydrophobicContact CD2-CD2 4.08Å; Y208-F214 HydrophobicContact CG-CB 4.41Å; Y208-H217 HydrophobicContact CE1-CB 4.28Å; Y208-H217 HydrophobicContact CE2-CB 3.86Å; Y208-H217 AromaticContact CE2-CD2 3.44Å; Y208-H217 VanDerWaalsContact CE2-CD2 3.44Å; Y208-H217 WeakPolarHBondContact CE2-CD2 3.25Å; Y208-H217 AromaticContact CE2-CG 3.52Å; Y208-H217 AromaticContact CZ-CD2 3.93Å; Y208-H217 AromaticContact CZ-CG 3.52Å; Y208-H217 AromaticContact CZ-ND1 3.91Å; Y208-H217 VanDerWaalsContact OH-CG 3.24Å; Y208-H217 PolarHBondContact OH-ND1 2.84Å; Y208-H217 VanDerWaalsContact OH-ND1 3.14Å
209H72.4Confident66.5Low99 Ų9981.6 Ų81.646%0.45841%0.406SS..SBendtrans-87.4-30-178.561.5-82.6000112.6M197 Y213M197-H209 HydrophobicContact SD-CB 3.74Å; M197-H209 PolarHBondContact SD-N 3.16Å; H209-Y213 AromaticContact CE1-CD2 3.96Å; H209-Y213 AromaticContact CE1-CE2 3.95Å; H209-Y213 AromaticContact NE2-CE2 3.81Å
210K71.2Confident66.2Low124 Ų12480.9 Ų80.954%0.53941%0.412SS..SBendtrans-113.4136.3178.3-79.8173.4-173.5-165.30111.8K212 Y213 F214K210-K212 VanDerWaalsContact C-N 3.27Å; K210-K212 PolarHBondContact O-N 3.02Å; K210-Y213 HydrophobicContact CB-CD2 3.87Å; K210-Y213 HydrophobicContact CB-CE2 4.23Å; K210-Y213 HydrophobicContact CD-CE2 4.16Å; K210-Y213 PolarHBondContact O-N 2.74Å; K210-F214 PolarHBondContact O-N 3.26Å
211R63.2Low65.5Low128 Ų12874.7 Ų74.748%0.48339%0.386SS..Hα-helixtrans-59.3-35.4-178.4-163.6171.1179.5150.5-2.4112.8Y199 F214 A215Y199-R211 HydrophobicContact CD1-CG 4.47Å; Y199-R211 HydrophobicContact CD2-CB 4.49Å; Y199-R211 HydrophobicContact CE1-CB 4.14Å; Y199-R211 HydrophobicContact CE1-CG 3.85Å; Y199-R211 HydrophobicContact CE2-CB 3.86Å; Y199-R211 HydrophobicContact CE2-CG 4.48Å; R211-F214 PolarHBondContact O-N 3.3Å; R211-A215 PolarHBondContact O-N 3.12Å
212K69.6Low64.5Low159 Ų15975.7 Ų75.769%0.69139%0.393SS*.Hα-helixtrans-54.8-54.1174-179.3172.1-179.6173.20112.6K210 F214 A215 E216K210-K212 VanDerWaalsContact C-N 3.27Å; K210-K212 PolarHBondContact O-N 3.02Å; K212-F214 VanDerWaalsContact C-N 3.31Å; K212-F214 PolarHBondContact O-N 3.34Å; K212-A215 PolarHBondContact O-N 2.83Å; K212-E216 PolarHBondContact O-N 3.42Å; K212-E216 VanDerWaalsContact O-N 3.1Å
213Y70.5Confident63.9Low106 Ų10675.3 Ų75.342%0.41638%0.38SS..Hα-helixtrans-67.1-32.4-179.6-57.1-40.5000112.4H209 K210 H217H209-Y213 AromaticContact CE1-CD2 3.96Å; H209-Y213 AromaticContact CE1-CE2 3.95Å; H209-Y213 AromaticContact NE2-CE2 3.81Å; K210-Y213 HydrophobicContact CB-CD2 3.87Å; K210-Y213 HydrophobicContact CB-CE2 4.23Å; K210-Y213 HydrophobicContact CD-CE2 4.16Å; K210-Y213 PolarHBondContact O-N 2.74Å; Y213-H217 WeakPolarHBondContact O-CB 3.21Å; Y213-H217 PolarHBondContact O-N 2.83Å
214F69.4Low63.3Low51 Ų5176.9 Ų76.922%0.22440%0.399CS..Hα-helixtrans-64.6-45.1172.5177.4-115.2000112.5Y199 C201 Y208 K210 R211 K212 H217 V218Y199-F214 HydrophobicContact CD1-CD1 4.1Å; Y199-F214 HydrophobicContact CD1-CG 4.47Å; Y199-F214 HydrophobicContact CG-CB 4.15Å; Y199-F214 HydrophobicContact CG-CD1 4.32Å; Y199-F214 HydrophobicContact CG-CG 4.24Å; C201-F214 HydrophobicContact CB-CE2 4.32Å; Y208-F214 HydrophobicContact CD2-CB 4.47Å; Y208-F214 HydrophobicContact CD2-CD2 4.08Å; Y208-F214 HydrophobicContact CG-CB 4.41Å; K210-F214 PolarHBondContact O-N 3.26Å; R211-F214 PolarHBondContact O-N 3.3Å; K212-F214 VanDerWaalsContact C-N 3.31Å; K212-F214 PolarHBondContact O-N 3.34Å; F214-H217 PolarHBondContact O-N 3.48Å; F214-V218 HydrophobicContact CD1-CG2 4.46Å; F214-V218 HydrophobicContact CD2-CG2 4Å; F214-V218 HydrophobicContact CE1-CG2 4.08Å; F214-V218 HydrophobicContact CE2-CG2 3.57Å; F214-V218 HydrophobicContact CG-CG2 4.43Å; F214-V218 HydrophobicContact CZ-CG2 3.63Å; F214-V218 WeakPolarHBondContact O-CG2 3.41Å; F214-V218 PolarHBondContact O-N 2.82Å
215A62.5Low62.5Low58 Ų5875.4 Ų75.448%0.47939%0.387SS..Hα-helixtrans-62.6-47.1178.700000111.9R211 K212 H217 V218 F219R211-A215 PolarHBondContact O-N 3.12Å; K212-A215 PolarHBondContact O-N 2.83Å; A215-H217 VanDerWaalsContact C-N 3.3Å; A215-H217 PolarHBondContact O-N 3Å; A215-V218 PolarHBondContact O-N 2.95Å; A215-F219 WeakPolarHBondContact O-CB 3.36Å; A215-F219 PolarHBondContact O-N 3.4Å
216E64.4Low61.8Low125 Ų12579.4 Ų79.458%0.58440%0.396SS*.Hα-helixtrans-60.3-38.1175.7-174.4173.6-166.900112.3K212 S220K212-E216 PolarHBondContact O-N 3.42Å; K212-E216 VanDerWaalsContact O-N 3.1Å; E216-S220 PolarHBondContact O-N 2.78Å; E216-S220 PolarHBondContact O-OG 2.68Å
217H69.6Low61Low21 Ų2177.8 Ų77.810%0.09739%0.387CS..Hα-helixtrans-67.6-46.1172.917267.2000113.1C201 C204 Y208 Y213 F214 A215 F219 S220 C221C201-H217 WeakPolarHBondContact CB-NE2 3.47Å; C201-H217 PolarHBondContact SG-NE2 2.75Å; C204-H217 PolarHBondContact SG-CE1 3.3Å; C204-H217 PolarHBondContact SG-NE2 2.83Å; Y208-H217 HydrophobicContact CE1-CB 4.28Å; Y208-H217 HydrophobicContact CE2-CB 3.86Å; Y208-H217 AromaticContact CE2-CD2 3.44Å; Y208-H217 VanDerWaalsContact CE2-CD2 3.44Å; Y208-H217 WeakPolarHBondContact CE2-CD2 3.25Å; Y208-H217 AromaticContact CE2-CG 3.52Å; Y208-H217 AromaticContact CZ-CD2 3.93Å; Y208-H217 AromaticContact CZ-CG 3.52Å; Y208-H217 AromaticContact CZ-ND1 3.91Å; Y208-H217 VanDerWaalsContact OH-CG 3.24Å; Y208-H217 PolarHBondContact OH-ND1 2.84Å; Y208-H217 VanDerWaalsContact OH-ND1 3.14Å; Y213-H217 WeakPolarHBondContact O-CB 3.21Å; Y213-H217 PolarHBondContact O-N 2.83Å; F214-H217 PolarHBondContact O-N 3.48Å; A215-H217 VanDerWaalsContact C-N 3.3Å; A215-H217 PolarHBondContact O-N 3Å; H217-F219 VanDerWaalsContact C-N 3.31Å; H217-F219 PolarHBondContact O-N 2.96Å; H217-S220 WeakPolarHBondContact CA-OG 3.25Å; H217-S220 PolarHBondContact O-N 3.47Å; H217-S220 VanDerWaalsContact O-N 3.12Å; H217-S220 PolarHBondContact O-OG 3.27Å; H217-C221 VanDerWaalsContact CE1-CB 3.5Å; H217-C221 WeakPolarHBondContact CE1-CB 3.49Å; H217-C221 WeakPolarHBondContact O-CB 3.44Å; H217-C221 PolarHBondContact O-N 3.37Å
218V60.2Low60.2Low50 Ų5079.7 Ų79.730%0.30339%0.394SS..Hα-helixtrans-64.8-37.5179.81700000111.3F214 A215 S220 C221 S222F214-V218 HydrophobicContact CD1-CG2 4.46Å; F214-V218 HydrophobicContact CD2-CG2 4Å; F214-V218 HydrophobicContact CE1-CG2 4.08Å; F214-V218 HydrophobicContact CE2-CG2 3.57Å; F214-V218 HydrophobicContact CG-CG2 4.43Å; F214-V218 HydrophobicContact CZ-CG2 3.63Å; F214-V218 WeakPolarHBondContact O-CG2 3.41Å; F214-V218 PolarHBondContact O-N 2.82Å; A215-V218 PolarHBondContact O-N 2.95Å; V218-S220 PolarHBondContact O-N 3.2Å; V218-C221 PolarHBondContact O-N 3.05Å; V218-S222 PolarHBondContact O-N 2.77Å; V218-S222 PolarHBondContact O-OG 3.39Å
219F54.5Low59.8Low115 Ų11577.4 Ų77.450%0.50439%0.386SS..Hα-helixtrans-63.5-26.3173.9-174.7-98.7000113.6A215 H217A215-F219 WeakPolarHBondContact O-CB 3.36Å; A215-F219 PolarHBondContact O-N 3.4Å; H217-F219 VanDerWaalsContact C-N 3.31Å; H217-F219 PolarHBondContact O-N 2.96Å
220S54.2Low59.2Low54 Ų5476.3 Ų76.338%0.37839%0.387SS..Hα-helixtrans-98.1-25.1178.350.60000114.2E216 H217 V218 W237E216-S220 PolarHBondContact O-N 2.78Å; E216-S220 PolarHBondContact O-OG 2.68Å; H217-S220 WeakPolarHBondContact CA-OG 3.25Å; H217-S220 PolarHBondContact O-N 3.47Å; H217-S220 VanDerWaalsContact O-N 3.12Å; H217-S220 PolarHBondContact O-OG 3.27Å; V218-S220 PolarHBondContact O-N 3.2Å; S220-W237 VanDerWaalsContact O-CE3 3.27Å
221C54.8Low59.2Low8 Ų872.9 Ų72.95%0.05438%0.379CS..Hα-helixtrans-96.6-3.9-172.4-166.30000115.3H217 V218 K223 W237H217-C221 VanDerWaalsContact CE1-CB 3.5Å; H217-C221 WeakPolarHBondContact CE1-CB 3.49Å; H217-C221 WeakPolarHBondContact O-CB 3.44Å; H217-C221 PolarHBondContact O-N 3.37Å; V218-C221 PolarHBondContact O-N 3.05Å; C221-K223 PolarHBondContact O-N 2.99Å; C221-W237 HydrophobicContact CB-CZ3 4.33Å
222S51.2Low59.4Low25 Ų2569.5 Ų69.518%0.17538%0.383CS..  trans-69.8102.4-173.514.90000112.4V218 S224 L225V218-S222 PolarHBondContact O-N 2.77Å; V218-S222 PolarHBondContact O-OG 3.39Å; S222-S224 PolarHBondContact O-N 3.1Å; S222-L225 PolarHBondContact O-N 3.24Å
223K47.6Very low59.4Low125 Ų12569 Ų6954%0.54338%0.377SS..THydrogen-bonded Turntrans-57.4-17175.1-65.3177.7-176.7170.80114.1C221 L225 Q226C221-K223 PolarHBondContact O-N 2.99Å; K223-L225 VanDerWaalsContact C-N 3.31Å; K223-Q226 PolarHBondContact O-NE2 3.31Å
224S41Very low59.2Low106 Ų10667.6 Ų67.674%0.74138%0.379SS*.THydrogen-bonded Turntrans-72.8-16.4173.143.80000113.9S222S222-S224 PolarHBondContact O-N 3.1Å
225L50Low58.9Low29 Ų2965.4 Ų65.415%0.15237%0.37CS..  trans-102.954.4177.2-158.781.8000112M152 S222 K223 L227M152-L225 HydrophobicContact CE-CD1 3.5Å; M152-L225 HydrophobicContact SD-CD1 3.6Å; S222-L225 PolarHBondContact O-N 3.24Å; K223-L225 VanDerWaalsContact C-N 3.31Å; L225-L227 HydrophobicContact CD1-CD2 4.33Å; L225-L227 HydrophobicContact CD2-CD1 4.06Å; L225-L227 HydrophobicContact CD2-CD2 4.29Å; L225-L227 HydrophobicContact CD2-CG 4.18Å; L225-L227 HydrophobicContact CG-CD1 4.46Å; L225-L227 HydrophobicContact CG-CD2 4Å; L225-L227 HydrophobicContact CG-CG 4.03Å; L225-L227 PolarHBondContact O-N 2.86Å
226Q53.7Low58.5Low121 Ų12169.2 Ų69.257%0.56538%0.376SS*.  trans-71.797.1170.6-82.4178.386.700109.9K223 T228 V234K223-Q226 PolarHBondContact O-NE2 3.31Å; Q226-T228 PolarHBondContact O-N 3.14Å; Q226-V234 HydrophobicContact CB-CG1 3.79Å; Q226-V234 HydrophobicContact CG-CG1 4.19Å
227L53.7Low58.2Low40 Ų4068 Ų6821%0.20937%0.366CS..EExtended strand (participates in β ladder)trans-83.3109.4-175.7-66.8171.1000110.5L225 C235 R238 F241L225-L227 HydrophobicContact CD1-CD2 4.33Å; L225-L227 HydrophobicContact CD2-CD1 4.06Å; L225-L227 HydrophobicContact CD2-CD2 4.29Å; L225-L227 HydrophobicContact CD2-CG 4.18Å; L225-L227 HydrophobicContact CG-CD1 4.46Å; L225-L227 HydrophobicContact CG-CD2 4Å; L225-L227 HydrophobicContact CG-CG 4.03Å; L225-L227 PolarHBondContact O-N 2.86Å; L227-C235 PolarHBondContact N-O 3.31Å; L227-C235 WeakPolarHBondContact O-CB 3.25Å; L227-C235 PolarHBondContact O-N 3.19Å; L227-R238 HydrophobicContact CD1-CB 4.35Å; L227-R238 HydrophobicContact CD1-CG 3.99Å; L227-F241 HydrophobicContact CB-CB 3.89Å; L227-F241 HydrophobicContact CB-CD1 4.19Å; L227-F241 HydrophobicContact CB-CD2 3.42Å; L227-F241 VanDerWaalsContact CB-CD2 3.42Å; L227-F241 HydrophobicContact CB-CE2 3.92Å; L227-F241 HydrophobicContact CB-CG 3.56Å; L227-F241 HydrophobicContact CB-CZ 4.49Å; L227-F241 HydrophobicContact CD1-CB 3.82Å; L227-F241 HydrophobicContact CD1-CD1 3.74Å; L227-F241 HydrophobicContact CD1-CD2 4.46Å; L227-F241 HydrophobicContact CD1-CE1 4.42Å; L227-F241 HydrophobicContact CD1-CG 3.76Å; L227-F241 HydrophobicContact CG-CG 4.3Å; L227-F241 WeakPolarHBondContact O-CD2 3.27Å
228T56.3Low57.3Low81 Ų8170.3 Ų70.350%0.49737%0.374SS..EExtended strand (participates in β ladder)trans-83.6126.2175.8-53.90000110.8Q226 V234Q226-T228 PolarHBondContact O-N 3.14Å; T228-V234 HydrophobicContact CG2-CG2 4.33Å
229C66.3Low57.2Low1 Ų171.7 Ų71.71%0.00739%0.386CS..  trans-82.9148.3172.2-171.60000110.2C231 G232 R233 F241 H244 C248C229-C231 PolarHBondContact O-N 3.42Å; C229-C231 VanDerWaalsContact SG-SG 3.63Å; C229-G232 PolarHBondContact O-N 3.35Å; C229-R233 HydrophobicContact CB-CB 4.42Å; C229-R233 PolarHBondContact N-O 2.86Å; C229-F241 HydrophobicContact CB-CE2 4.14Å; C229-H244 VanDerWaalsContact SG-CD2 3.59Å; C229-H244 PolarHBondContact SG-NE2 3.47Å; C229-H244 VanDerWaalsContact SG-NE2 3.38Å; C229-C248 VanDerWaalsContact SG-SG 3.66Å
230P59.1Low57.7Low75 Ų7570.2 Ų70.249%0.48738%0.383SS..THydrogen-bonded Turntrans-56.9-7.5178.4-29.837.1000117.2G232 V250 Y251 L254P230-G232 VanDerWaalsContact C-N 3.27Å; P230-V250 HydrophobicContact CB-CG1 4.3Å; P230-Y251 HydrophobicContact CG-CD2 4.3Å; P230-L254 HydrophobicContact CB-CD1 3.4Å; P230-L254 VanDerWaalsContact CB-CD1 3.4Å; P230-L254 HydrophobicContact CG-CD1 3.85Å
231C70.7Confident58.3Low53 Ų5369.1 Ų69.136%0.35837%0.372SS..THydrogen-bonded Turntrans-84.99.9167.362.60000114C229 R233 H244 C248 V250C229-C231 PolarHBondContact O-N 3.42Å; C229-C231 VanDerWaalsContact SG-SG 3.63Å; C231-R233 VanDerWaalsContact C-N 3.3Å; C231-R233 PolarHBondContact O-N 3.15Å; C231-H244 PolarHBondContact SG-NE2 2.9Å; C231-C248 VanDerWaalsContact SG-SG 3.64Å; C231-V250 HydrophobicContact CB-CB 4.06Å; C231-V250 HydrophobicContact CB-CG2 3.84Å
232G68.6Low58.6Low56 Ų5673.6 Ų73.658%0.57739%0.388SS*.SBendtrans82-6.7-174.300000115.2C229 P230 V234C229-G232 PolarHBondContact O-N 3.35Å; P230-G232 VanDerWaalsContact C-N 3.27Å; G232-V234 PolarHBondContact O-N 2.86Å; G232-V234 VanDerWaalsContact O-N 3.12Å
233R68.9Low59.6Low148 Ų14875.4 Ų75.456%0.55841%0.405SS*.  trans-74.9106.3-175.6-165.7-176.7-166.2-161.66.2112.4C229 C231C229-R233 HydrophobicContact CB-CB 4.42Å; C229-R233 PolarHBondContact N-O 2.86Å; C231-R233 VanDerWaalsContact C-N 3.3Å; C231-R233 PolarHBondContact O-N 3.15Å
234V67.3Low60.9Low77 Ų7770.5 Ų70.547%0.46738%0.384SS..EExtended strand (participates in β ladder)trans-71.5124.4170.1-170.40000110.3Q226 T228 G232Q226-V234 HydrophobicContact CB-CG1 3.79Å; Q226-V234 HydrophobicContact CG-CG1 4.19Å; T228-V234 HydrophobicContact CG2-CG2 4.33Å; G232-V234 PolarHBondContact O-N 2.86Å; G232-V234 VanDerWaalsContact O-N 3.12Å
235C62Low62.2Low6 Ų670.1 Ų70.14%0.04137%0.366CS..EExtended strand (participates in β ladder)trans-108.2113.4-179.9-68.60000111.4L227 W237 F241L227-C235 PolarHBondContact N-O 3.31Å; L227-C235 WeakPolarHBondContact O-CB 3.25Å; L227-C235 PolarHBondContact O-N 3.19Å; C235-W237 PolarHBondContact O-N 3.36Å; C235-W237 VanDerWaalsContact O-N 3.17Å; C235-F241 HydrophobicContact CB-CB 3.81Å; C235-F241 HydrophobicContact CB-CD2 4.33Å
236K55.4Low63Low137 Ų13776.7 Ų76.760%0.59639%0.394SS*.SBendtrans-61.9-16.7178.1-175.8174.4177.5178.60115
237W56.7Low63.9Low101 Ų10174.9 Ų74.938%0.38339%0.394SS..SBendtrans-138.4140.1-177-54.397.6000110.4S220 C221 C235 S239 N240 F241S220-W237 VanDerWaalsContact O-CE3 3.27Å; C221-W237 HydrophobicContact CB-CZ3 4.33Å; C235-W237 PolarHBondContact O-N 3.36Å; C235-W237 VanDerWaalsContact O-N 3.17Å; W237-S239 VanDerWaalsContact C-N 3.32Å; W237-S239 PolarHBondContact O-N 3.39Å; W237-N240 HydrophobicContact CB-CB 4.29Å; W237-N240 PolarHBondContact O-N 2.93Å; W237-N240 VanDerWaalsContact O-N 3.16Å; W237-F241 PolarHBondContact O-N 3.49Å; W237-F241 VanDerWaalsContact O-N 3.09Å
238R51.1Low64.9Low68 Ų6873.4 Ų73.426%0.25739%0.387SS..Hα-helixtrans-62.2-36.8-178.9-171.3172.3-179.4108.85112.8L227 F241 Y242L227-R238 HydrophobicContact CD1-CB 4.35Å; L227-R238 HydrophobicContact CD1-CG 3.99Å; R238-F241 WeakPolarHBondContact O-CB 3.22Å; R238-F241 PolarHBondContact O-N 2.99Å; R238-Y242 HydrophobicContact CG-CD2 4.06Å; R238-Y242 HydrophobicContact CG-CE2 3.81Å; R238-Y242 PolarHBondContact NH2-OH 2.93Å; R238-Y242 VanDerWaalsContact O-CD2 3.3Å; R238-Y242 WeakPolarHBondContact O-CD2 3.45Å; R238-Y242 PolarHBondContact O-N 3.06Å; R238-Y242 VanDerWaalsContact O-N 3.13Å
239S59.2Low65.5Low79 Ų7972.6 Ų72.655%0.55239%0.388SS*.Hα-helixtrans-56.9-50.1171.447.50000112.2W237 F241 Y242 A243W237-S239 VanDerWaalsContact C-N 3.32Å; W237-S239 PolarHBondContact O-N 3.39Å; S239-F241 VanDerWaalsContact C-N 3.28Å; S239-F241 PolarHBondContact O-N 3.31Å; S239-Y242 PolarHBondContact O-N 3.47Å; S239-A243 WeakPolarHBondContact O-CB 3.5Å; S239-A243 PolarHBondContact O-N 3.25Å
240N65.1Low65.3Low85 Ų8575.1 Ų75.146%0.45540%0.404SS..Hα-helixtrans-62.4-36.2179.1-67.212.1000111.6W237 H244W237-N240 HydrophobicContact CB-CB 4.29Å; W237-N240 PolarHBondContact O-N 2.93Å; W237-N240 VanDerWaalsContact O-N 3.16Å; N240-H244 WeakPolarHBondContact O-CB 3.32Å; N240-H244 PolarHBondContact O-N 3.27Å
241F65.1Low65.3Low30 Ų3074.3 Ų74.313%0.13239%0.392CS..Hα-helixtrans-62.2-51.3173.5-179.6-99.8000112L227 C229 C235 W237 R238 S239 A243 H244 R245L227-F241 HydrophobicContact CB-CB 3.89Å; L227-F241 HydrophobicContact CB-CD1 4.19Å; L227-F241 HydrophobicContact CB-CD2 3.42Å; L227-F241 VanDerWaalsContact CB-CD2 3.42Å; L227-F241 HydrophobicContact CB-CE2 3.92Å; L227-F241 HydrophobicContact CB-CG 3.56Å; L227-F241 HydrophobicContact CB-CZ 4.49Å; L227-F241 HydrophobicContact CD1-CB 3.82Å; L227-F241 HydrophobicContact CD1-CD1 3.74Å; L227-F241 HydrophobicContact CD1-CD2 4.46Å; L227-F241 HydrophobicContact CD1-CE1 4.42Å; L227-F241 HydrophobicContact CD1-CG 3.76Å; L227-F241 HydrophobicContact CG-CG 4.3Å; L227-F241 WeakPolarHBondContact O-CD2 3.27Å; C229-F241 HydrophobicContact CB-CE2 4.14Å; C235-F241 HydrophobicContact CB-CB 3.81Å; C235-F241 HydrophobicContact CB-CD2 4.33Å; W237-F241 PolarHBondContact O-N 3.49Å; W237-F241 VanDerWaalsContact O-N 3.09Å; R238-F241 WeakPolarHBondContact O-CB 3.22Å; R238-F241 PolarHBondContact O-N 2.99Å; S239-F241 VanDerWaalsContact C-N 3.28Å; S239-F241 PolarHBondContact O-N 3.31Å; F241-A243 PolarHBondContact O-N 3.47Å; F241-H244 PolarHBondContact O-N 3.07Å; F241-R245 VanDerWaalsContact O-CB 3.28Å; F241-R245 WeakPolarHBondContact O-CB 3.39Å; F241-R245 PolarHBondContact O-N 3.3Å
242Y61.4Low64.8Low102 Ų10277 Ų7740%0.440%0.397SS..Hα-helixtrans-65.4-36.2179.1-79.2-76.7000113.3R238 S239 R245 K246R238-Y242 HydrophobicContact CG-CD2 4.06Å; R238-Y242 HydrophobicContact CG-CE2 3.81Å; R238-Y242 PolarHBondContact NH2-OH 2.93Å; R238-Y242 VanDerWaalsContact O-CD2 3.3Å; R238-Y242 WeakPolarHBondContact O-CD2 3.45Å; R238-Y242 PolarHBondContact O-N 3.06Å; R238-Y242 VanDerWaalsContact O-N 3.13Å; S239-Y242 PolarHBondContact O-N 3.47Å; Y242-R245 PolarHBondContact O-N 3.37Å; Y242-K246 PolarHBondContact O-N 3.28Å
243A72.8Confident63.9Low63 Ų6381 Ų8152%0.52140%0.401SS..Hα-helixtrans-63-48.2173.400000111.1S239 F241 R245 K246S239-A243 WeakPolarHBondContact O-CB 3.5Å; S239-A243 PolarHBondContact O-N 3.25Å; F241-A243 PolarHBondContact O-N 3.47Å; A243-R245 PolarHBondContact O-N 3.46Å; A243-K246 PolarHBondContact O-N 3.31Å
244H74.8Confident63.1Low23 Ų2378.6 Ų78.611%0.10640%0.398CS..Hα-helixtrans-65-36.8176.817750000112.9C229 C231 N240 F241 K246 S247 C248C229-H244 VanDerWaalsContact SG-CD2 3.59Å; C229-H244 PolarHBondContact SG-NE2 3.47Å; C229-H244 VanDerWaalsContact SG-NE2 3.38Å; C231-H244 PolarHBondContact SG-NE2 2.9Å; N240-H244 WeakPolarHBondContact O-CB 3.32Å; N240-H244 PolarHBondContact O-N 3.27Å; F241-H244 PolarHBondContact O-N 3.07Å; H244-K246 PolarHBondContact O-N 3.42Å; H244-S247 PolarHBondContact O-N 3.26Å; H244-S247 PolarHBondContact O-OG 3.23Å; H244-C248 VanDerWaalsContact O-CB 3.27Å; H244-C248 WeakPolarHBondContact O-CB 3.48Å; H244-C248 PolarHBondContact O-N 3.25Å
245R68.8Low62.1Low97 Ų9779.3 Ų79.337%0.36640%0.403SS..Hα-helixtrans-57.1-34.1176-166.9-174.2107.2163.97.4112.3F241 Y242 A243 Y251F241-R245 VanDerWaalsContact O-CB 3.28Å; F241-R245 WeakPolarHBondContact O-CB 3.39Å; F241-R245 PolarHBondContact O-N 3.3Å; Y242-R245 PolarHBondContact O-N 3.37Å; A243-R245 PolarHBondContact O-N 3.46Å; R245-Y251 HydrophobicContact CG-CD1 3.45Å; R245-Y251 VanDerWaalsContact CG-CD1 3.45Å; R245-Y251 HydrophobicContact CG-CD2 4.08Å; R245-Y251 HydrophobicContact CG-CE1 3.24Å; R245-Y251 HydrophobicContact CG-CE2 3.9Å; R245-Y251 HydrophobicContact CG-CG 3.87Å; R245-Y251 VanDerWaalsContact CG-CZ 3.48Å; R245-Y251 PolarHBondContact NE-OH 3.39Å; R245-Y251 WeakPolarHBondContact O-CD1 3.44Å
246K66.1Low61.2Low168 Ų16884.1 Ų84.173%0.7343%0.432SS*.Hα-helixtrans-75.6-23.6176.9-68.5-175.1179.1-173.60113.7Y242 A243 H244 K252Y242-K246 PolarHBondContact O-N 3.28Å; A243-K246 PolarHBondContact O-N 3.31Å; H244-K246 PolarHBondContact O-N 3.42Å; K246-K252 WeakPolarHBondContact O-CE 3.35Å; K246-K252 PolarHBondContact O-NZ 3.28Å
247S72.9Confident60Low82 Ų8281 Ų8157%0.57344%0.438SS*.Hα-helixtrans-104.3-22.8-178.958.10000114.6H244 A249H244-S247 PolarHBondContact O-N 3.26Å; H244-S247 PolarHBondContact O-OG 3.23Å; S247-A249 PolarHBondContact O-N 3.32Å
248C74Confident58.7Low9 Ų979.3 Ų79.36%0.06145%0.452CS..  trans-64.1116.4-175.7-176.70000113C229 C231 H244 V250 Y251 K252C229-C248 VanDerWaalsContact SG-SG 3.66Å; C231-C248 VanDerWaalsContact SG-SG 3.64Å; H244-C248 VanDerWaalsContact O-CB 3.27Å; H244-C248 WeakPolarHBondContact O-CB 3.48Å; H244-C248 PolarHBondContact O-N 3.25Å; C248-V250 PolarHBondContact O-N 3.09Å; C248-Y251 PolarHBondContact O-N 3.47Å; C248-Y251 PolarHBondContact SG-N 3.11Å; C248-K252 WeakPolarHBondContact O-CG 3.14Å; C248-K252 PolarHBondContact O-N 2.92Å
249A69.8Low57.6Low64 Ų6481.1 Ų81.153%0.52948%0.475SS..Hα-helixtrans-59.8-44.6177.100000112.7S247 Y251 K252 Q253S247-A249 PolarHBondContact O-N 3.32Å; A249-Y251 VanDerWaalsContact C-N 3.33Å; A249-Y251 PolarHBondContact O-N 3.49Å; A249-K252 PolarHBondContact O-N 3.29Å; A249-K252 VanDerWaalsContact O-N 3.17Å; A249-Q253 WeakPolarHBondContact O-CG 3.47Å; A249-Q253 PolarHBondContact O-N 3.38Å
250V62.5Low56.1Low55 Ų5585.3 Ų85.333%0.33349%0.486SS..Hα-helixtrans-60.2-42.9177.9-1740000111.1P230 C231 C248 Q253 L254P230-V250 HydrophobicContact CB-CG1 4.3Å; C231-V250 HydrophobicContact CB-CB 4.06Å; C231-V250 HydrophobicContact CB-CG2 3.84Å; C248-V250 PolarHBondContact O-N 3.09Å; V250-Q253 PolarHBondContact O-N 3.21Å; V250-L254 HydrophobicContact CG1-CD1 4.07Å; V250-L254 WeakPolarHBondContact O-CB 3.37Å; V250-L254 WeakPolarHBondContact O-CD1 3.48Å; V250-L254 WeakPolarHBondContact O-CG 3.42Å; V250-L254 PolarHBondContact O-N 2.84Å
251Y59.1Low54.2Low58 Ų5890 Ų9023%0.22751%0.51CS..Hα-helixtrans-67.1-37.6177.1-171.2-91.4000112.3P230 R245 C248 A249 V255P230-Y251 HydrophobicContact CG-CD2 4.3Å; R245-Y251 HydrophobicContact CG-CD1 3.45Å; R245-Y251 VanDerWaalsContact CG-CD1 3.45Å; R245-Y251 HydrophobicContact CG-CD2 4.08Å; R245-Y251 HydrophobicContact CG-CE1 3.24Å; R245-Y251 HydrophobicContact CG-CE2 3.9Å; R245-Y251 HydrophobicContact CG-CG 3.87Å; R245-Y251 VanDerWaalsContact CG-CZ 3.48Å; R245-Y251 PolarHBondContact NE-OH 3.39Å; R245-Y251 WeakPolarHBondContact O-CD1 3.44Å; C248-Y251 PolarHBondContact O-N 3.47Å; C248-Y251 PolarHBondContact SG-N 3.11Å; A249-Y251 VanDerWaalsContact C-N 3.33Å; A249-Y251 PolarHBondContact O-N 3.49Å; Y251-V255 HydrophobicContact CD1-CG2 4.25Å; Y251-V255 HydrophobicContact CE1-CG2 3.81Å; Y251-V255 HydrophobicContact CE2-CG2 4.46Å; Y251-V255 VanDerWaalsContact O-CG2 3.29Å; Y251-V255 WeakPolarHBondContact O-CG2 3.31Å; Y251-V255 PolarHBondContact O-N 2.79Å
252K59.1Low52.4Low109 Ų10992.8 Ų92.847%0.47453%0.533SS..Hα-helixtrans-62.4-51.2173.9-72.8178179.3179.40111.2K246 C248 A249 L254 V255 T256K246-K252 WeakPolarHBondContact O-CE 3.35Å; K246-K252 PolarHBondContact O-NZ 3.28Å; C248-K252 WeakPolarHBondContact O-CG 3.14Å; C248-K252 PolarHBondContact O-N 2.92Å; A249-K252 PolarHBondContact O-N 3.29Å; A249-K252 VanDerWaalsContact O-N 3.17Å; K252-L254 VanDerWaalsContact C-N 3.27Å; K252-L254 PolarHBondContact O-N 2.85Å; K252-V255 PolarHBondContact O-N 3.45Å; K252-T256 WeakPolarHBondContact O-CG2 3.42Å; K252-T256 PolarHBondContact O-N 3.09Å; K252-T256 PolarHBondContact O-OG1 3.21Å; K252-T256 VanDerWaalsContact O-OG1 3.11Å
253Q51Low51.1Low141 Ų14193.4 Ų93.466%0.65955%0.547SS*.Hα-helixtrans-57.4-38.4179.2-72.2168.9-18.500112.6A249 V250 V255A249-Q253 WeakPolarHBondContact O-CG 3.47Å; A249-Q253 PolarHBondContact O-N 3.38Å; V250-Q253 PolarHBondContact O-N 3.21Å; Q253-V255 PolarHBondContact O-N 2.96Å
254L50.8Low48.8Very low96 Ų96100.2 Ų100.250%0.50357%0.566SS.*THydrogen-bonded Turntrans-69-14.9175.5-78.3165.8000115.1P230 V250 K252P230-L254 HydrophobicContact CB-CD1 3.4Å; P230-L254 VanDerWaalsContact CB-CD1 3.4Å; P230-L254 HydrophobicContact CG-CD1 3.85Å; V250-L254 HydrophobicContact CG1-CD1 4.07Å; V250-L254 WeakPolarHBondContact O-CB 3.37Å; V250-L254 WeakPolarHBondContact O-CD1 3.48Å; V250-L254 WeakPolarHBondContact O-CG 3.42Å; V250-L254 PolarHBondContact O-N 2.84Å; K252-L254 VanDerWaalsContact C-N 3.27Å; K252-L254 PolarHBondContact O-N 2.85Å
255V47Very low46.6Very low93 Ų93109.6 Ų109.656%0.56460%0.6SS**THydrogen-bonded Turntrans-115.4-28.8-172.8172.30000112.8Y251 K252 Q253 G257Y251-V255 HydrophobicContact CD1-CG2 4.25Å; Y251-V255 HydrophobicContact CE1-CG2 3.81Å; Y251-V255 HydrophobicContact CE2-CG2 4.46Å; Y251-V255 VanDerWaalsContact O-CG2 3.29Å; Y251-V255 WeakPolarHBondContact O-CG2 3.31Å; Y251-V255 PolarHBondContact O-N 2.79Å; K252-V255 PolarHBondContact O-N 3.45Å; Q253-V255 PolarHBondContact O-N 2.96Å; V255-G257 VanDerWaalsContact C-N 3.32Å; V255-G257 PolarHBondContact O-N 2.84Å
256T43.8Very low44.7Very low107 Ų107116.4 Ų116.466%0.65663%0.626SS**THydrogen-bonded Turntrans-87.712.5-174.558.40000115.1K252 G258K252-T256 WeakPolarHBondContact O-CG2 3.42Å; K252-T256 PolarHBondContact O-N 3.09Å; K252-T256 PolarHBondContact O-OG1 3.21Å; K252-T256 VanDerWaalsContact O-OG1 3.11Å; T256-G258 VanDerWaalsContact C-N 3.31Å; T256-G258 PolarHBondContact O-N 2.93Å; T256-G258 VanDerWaalsContact O-N 3.14Å
257G29.7Very low43Very low70 Ų70119.8 Ų119.872%0.72263%0.634SS**THydrogen-bonded Turntrans5637.3165.700000115.7V255 S259V255-G257 VanDerWaalsContact C-N 3.32Å; V255-G257 PolarHBondContact O-N 2.84Å; G257-S259 PolarHBondContact O-N 2.89Å
258G28.8Very low40.9Very low66 Ų66119.2 Ų119.268%0.6864%0.641SS**  trans-54.7129.5-179.300000111.7T256T256-G258 VanDerWaalsContact C-N 3.31Å; T256-G258 PolarHBondContact O-N 2.93Å; T256-G258 VanDerWaalsContact O-N 3.14Å
259S27.9Very low38.8Very low106 Ų106127.1 Ų127.174%0.74168%0.682SS**  trans-71.7164.1-17449.70000113.3G257G257-S259 PolarHBondContact O-N 2.89Å
260H27.4Very low36.9Very low167 Ų167130 Ų13077%0.77369%0.693SS**SBendtrans76.4137.9-179.6-84.4-103.5000118.9S262H260-S262 PolarHBondContact O-N 3.45Å
261L26Very low35.3Very low185 Ų185135 Ų13597%0.96972%0.717SS**SBendtrans-66.780.9163.4-85.563.6000109.5
262S27.5Very low34Very low88 Ų88136.8 Ų136.862%0.61574%0.738SS**  trans-156.6135.1169.465.10000107.8H260H260-S262 PolarHBondContact O-N 3.45Å
263V32.4Very low32.6Very low114 Ų114142.1 Ų142.169%0.69176%0.761SS**  cis-136.5116.321-177.50000110.6R265V263-R265 HydrophobicContact CG1-CB 4.29Å; V263-R265 VanDerWaalsContact CG1-O 3.29Å; V263-R265 WeakPolarHBondContact CG1-O 3.16Å
264F25.9Very low31.7Very low206 Ų206139.9 Ų139.990%0.90476%0.761SS**  trans-69.9141.4148.2-87.2-94000107.9
265R28.6Very low30.9Very low220 Ų220140.1 Ų140.183%0.8377%0.771SS**  trans90.6127.1-158.7-54.8161.6-168.5-152.34.7110.8V263V263-R265 HydrophobicContact CG1-CB 4.29Å; V263-R265 VanDerWaalsContact CG1-O 3.29Å; V263-R265 WeakPolarHBondContact CG1-O 3.16Å
266R28.3Very low30.2Very low241 Ų241143.9 Ų143.991%0.90979%0.786SS**  cis-114.912421.5-58.3170.8-172176.80.6108.7
267R30.9Very low29.8Very low238 Ų238144.4 Ų144.490%0.89879%0.785SS**  42.693.793-81.7-173.6174.1158.7-1.7111.7
268G28.2Very low29.9Very low71 Ų71147.2 Ų147.273%0.73278%0.783SS**  trans-69.5138.5140.400000108.7
269L30.5Very low30.3Very low175 Ų175151.1 Ų151.192%0.91679%0.789SS**  trans-165.8138.7138.8-103.2173.7000107.1
270T29.7Very low30.8Very low124 Ų124150.8 Ų150.876%0.76179%0.787SS**  trans-83.4146.3-175.847.60000111.9
271L28.5Very low31.2Very low161 Ų161151.6 Ų151.684%0.84379%0.79SS**  trans-155.9148.8143.9-136.173.2000112.6
272S31.8Very low31.7Very low94 Ų94147.4 Ų147.466%0.65778%0.777SS**  trans29112.4156.653.30000120.1
273K28.8Very low32Very low221 Ų221150.3 Ų150.396%0.96178%0.784SS**  trans-81.9111.1159.3174-176.2178.5-178.90109.4
274S33.7Very low32.1Very low95 Ų95149.5 Ų149.566%0.66478%0.779SS**  trans-147.5136.4170.151.90000111.9
275S34Very low32.5Very low100 Ų100147.5 Ų147.570%0.69977%0.77SS**  trans-35.4136.4172.440.60000116.1
276I32.1Very low32.7Very low172 Ų172144.2 Ų144.288%0.88276%0.764SS**  trans-89.1106.5156.7-59.3171.8000106.7
277N35Very low32.8Very low118 Ų118137.9 Ų137.963%0.63176%0.757SS**  trans-125.1115165.1-8158.4000107.4
278D31.6Very low32.8Very low129 Ų129133.3 Ų133.369%0.6976%0.755SS**  trans60.4170.9136.3-46.9-48.2000121.6
279D37.7Very low32.7Very low148 Ų148135.6 Ų135.679%0.79176%0.755SS**  trans66.780.8163.1-57.6-23.5000120.5
280S38Very low32.8Very low100 Ų100132.4 Ų132.470%0.69975%0.748SS**  82142.5114.173.40000122.2
281E36.8Very low33Very low183 Ų183131.8 Ų131.886%0.85575%0.748SS**  trans46.4119.5145.1-65.8-17415100119
282S36.4Very low33.5Very low98 Ų98132.2 Ų132.269%0.68575%0.746SS**  179.5164.953.149.30000113.4
283I32.8Very low33.7Very low148 Ų148135 Ų13576%0.75975%0.748SS**  trans43.5125132.2-64.4170000118.3
284T34.9Very low34Very low98 Ų98130.3 Ų130.360%0.60173%0.733SS**  cis-173.4157.7-0.526.70000109.3
285K33.4Very low34.3Very low164 Ų164132.7 Ų132.771%0.71374%0.738SS**  trans64.1159.5144.9-68.7162.5167.7-114.90117.2
286E34.2Very low34.2Very low150 Ų150133.6 Ų133.670%0.70174%0.735SS**  cis-145.1162.4-10-124.8146-145.800108.3
287S29Very low34.4Very low109 Ų109132.3 Ų132.376%0.76273%0.726SS**  trans-86.9158.8171.550.60000111.4
288V32Very low34.4Very low142 Ų142131.6 Ų131.686%0.86173%0.731SS**  trans-177.8155.6134142.30000112.1
289T26.3Very low34.6Very low119 Ų119131.8 Ų131.873%0.7374%0.737SS**  trans-81.3153.6-173.150.90000115.9
290S32.4Very low34.5Very low108 Ų108131.7 Ų131.776%0.75574%0.736SS**  trans171.6122.3135-75.50000108.4
291S34.2Very low34.8Very low110 Ų110131.1 Ų131.177%0.76973%0.73SS**  75.2108.765-630000114
292E38.1Very low34.9Very low171 Ų171130.2 Ų130.280%0.79972%0.723SS**  177.9144.7129.1-102.5177.3-166.400114
293H37.3Very low35.1Very low152 Ų152131 Ų13170%0.70472%0.72SS**  trans57.8139.9146-77.4-156.9000121.7
294L35Very low35.3Very low123 Ų123128.2 Ų128.264%0.64471%0.714SS**  cis-156.7145.9-0.5-102.7164.1000111
295L39.5Very low35.4Very low145 Ų145128.1 Ų128.176%0.75972%0.717SS**  trans57.1153.3149.7-56.9170.7000121.7
296D30.6Very low35.4Very low119 Ų119126.4 Ų126.464%0.63672%0.72SS**  cis-165.5176.4-40.1-149.5-19000109.3
297M36.4Very low35.4Very low144 Ų144124.8 Ų124.871%0.70972%0.72SS**  trans66.7102.2177-53.4-65101.800113.5
298S35Very low35.5Very low103 Ų103126.8 Ų126.872%0.7272%0.723SS**  63.6131.452.6-148.80000111.9
299T37.5Very low35.5Very low133 Ų133126.8 Ų126.882%0.81672%0.717SS**  cis-125.4145.628.8520000116.5
300N34.9Very low35.9Very low147 Ų147128.7 Ų128.779%0.78672%0.721SS**  trans-98-145.9168.9-157.811.9000108.3
301P44.7Very low35.9Very low87 Ų87127.3 Ų127.357%0.56572%0.723SS**  -102.5-160.3-62.516.27.6000110.5
302K38.8Very low35.9Very low165 Ų165124.9 Ų124.972%0.71772%0.716SS**  -178.1168.852.6-84.1-172.7155.8-85.60107.2
303D39.5Very low35.7Very low115 Ų115124.2 Ų124.262%0.61572%0.718SS**  cis-168.1158.4-16.1-91.2-8.9000103.2
304S37.1Very low35.4Very low89 Ų89123.1 Ų123.162%0.62272%0.717SS**  cis-154.7158.20.3-105.80000106
305S36.9Very low35.2Very low96 Ų96123.7 Ų123.767%0.67172%0.72SS**  50.7139.665.285.20000113.7
306T34.8Very low34.9Very low127 Ų127123 Ų12378%0.77972%0.722SS**  cis-161.3-178.4-79.50000105.6
307V33.7Very low35.1Very low116 Ų116122.8 Ų122.870%0.70373%0.727SS**  cis-154.3138.435175.30000109L309V307-L309 HydrophobicContact CG1-CD1 3.97Å
308N30.5Very low34.7Very low152 Ų152123.7 Ų123.781%0.81373%0.734SS**  trans-99.6141.9156.7-70.2-45.2000108.9
309L33Very low34.5Very low142 Ų142124.5 Ų124.574%0.74373%0.734SS**  trans-155.2121.9144.1-86.6120.6000106.2V307V307-L309 HydrophobicContact CG1-CD1 3.97Å
310I34Very low34.3Very low159 Ų159123.4 Ų123.482%0.81573%0.732SS**  60.3124.371.4-58.5162.1000109.2
311G33.2Very low34.3Very low78 Ų78120.9 Ų120.980%0.80473%0.726SS**  cis164.2177.911.300000105.6
312G33.2Very low33.8Very low59 Ų59122.1 Ų122.161%0.60874%0.737SS**  cis170.3-178.12.300000107
313N33.2Very low33.7Very low157 Ų157119.8 Ų119.884%0.8474%0.741SS**  trans70.8151.8171.9-45.9-20.1000114.5
314N30.9Very low33.2Very low130 Ų130120.3 Ų120.370%0.69575%0.749SS**  cis-158.8159.1-7.3-124.2-10.5000113.7
315L31.9Very low33.3Very low135 Ų135121.2 Ų121.271%0.70775%0.752SS**  trans67.1117147.3-64.1167.7000123.4
316T33.7Very low33.1Very low130 Ų130125 Ų12580%0.79876%0.76SS**  trans81.3153.7132.454.40000122.7
317P33.2Very low33.1Very low114 Ų114126 Ų12674%0.7477%0.765SS**  trans-121160.3-163.641.9-28.5000116.4
318L29.6Very low33Very low163 Ų163127.5 Ų127.585%0.85377%0.769SS**  trans-161.3122.3157.1-123.966.2000107.2
319V31.3Very low33.3Very low120 Ų120124.3 Ų124.373%0.72776%0.757SS**  83.812794.4166.30000116.1
320S31.7Very low33.4Very low110 Ų110125.7 Ų125.777%0.76976%0.759SS**  trans67.4155.4163-70.20000118.9
321S34.9Very low33.5Very low94 Ų94122.4 Ų122.466%0.65775%0.751SS**  cis-171.2164.1-19.551.40000110.8
322S35.3Very low33.4Very low114 Ų114125.9 Ų125.980%0.79775%0.751SS**  trans62.8153.2164.343.90000118.2
323S35.5Very low33.4Very low115 Ų115127.3 Ų127.380%0.80476%0.756SS**  cis-153.7160.7-4.831.40000111.8
324T30.5Very low33.4Very low126 Ų126126.7 Ų126.777%0.77375%0.753SS**  trans-88174.6175.252.20000112.2
325P38.2Very low33.5Very low108 Ų108125.6 Ų125.670%0.70176%0.756SS**  -131.9139.582.59.215.2000114.2
326E32.2Very low33.4Very low177 Ų177123.9 Ų123.983%0.82776%0.755SS**  81.6122.387.3-66.3-176.4102.800117.1
327V35.3Very low33.3Very low148 Ų148125 Ų12590%0.89775%0.754SS**  -166.3144.5112.6148.60000108.3
328N30.9Very low32.9Very low147 Ų147125.8 Ų125.879%0.78675%0.752SS**  trans-130.1-154.5-172.1-145.69.6000107.3
329P37.6Very low33Very low84 Ų84124.8 Ų124.855%0.54575%0.753SS.*  cis-137.6-170.5-10.918.910.1000116.2
330Q34.7Very low32.7Very low172 Ų172127.8 Ų127.880%0.80476%0.757SS**  trans81.9139.1154.7-74.2135.2-25.700119.6
331S35.7Very low32.5Very low90 Ų90126 Ų12663%0.62976%0.756SS**  cis-168.8152.6-7.548.90000114.5
332N32.8Very low32Very low151 Ų151128.9 Ų128.981%0.80776%0.763SS**  trans70119.7155.6-57.4-6.9000117.1
333A33.2Very low31.8Very low88 Ų88132.9 Ų132.973%0.72777%0.769SS**  8814265.300000112.3
334D32Very low31.2Very low145 Ų145131.8 Ų131.878%0.77576%0.762SS**  cis-155.1151.519.4-127.8-35.4000114.3
335S33.3Very low31Very low107 Ų107133 Ų13375%0.74876%0.763SS**  trans59.8160.3154.8790000121.8
336S29.2Very low30.6Very low98 Ų98132.7 Ų132.769%0.68576%0.764SS**  cis-170.1172-33.459.70000111.3
337I32.6Very low30.2Very low153 Ų153131.7 Ų131.779%0.78576%0.763SS**  trans83.1104.6162.5-61.7165.7000118.3
338D24.3Very low29.8Very low131 Ų131132.9 Ų132.970%0.70176%0.759SS**  trans-79.3159.6156.9-60.7-85.6000112.6
339V31.9Very low29.4Very low142 Ų142131.9 Ų131.986%0.86176%0.759SS**  trans-140.3126.5140.8-179.20000109.6
340F25.4Very low29Very low184 Ų184133.4 Ų133.481%0.80777%0.771SS**  trans-81162174.9-88.1-117.9000112.5
341G27.5Very low28.4Very low73 Ų73132.9 Ų132.975%0.75377%0.773SS**  trans178.364.2172.100000116.8
342N23.2Very low28.2Very low153 Ų153134.7 Ų134.782%0.81878%0.78SS**  trans-84.9124.9164.1-73.3-36.8000109.6
343H30.9Very low27.8Very low198 Ų198137.5 Ų137.592%0.91778%0.781SS**  trans-144.8145.7155.6-88.7-70.1000111.5
344S24.6Very low27.7Very low93 Ų93141 Ų14165%0.6579%0.786SS**  trans-115.2177.9179.6490000111.2
345D26.1Very low27.6Very low150 Ų150139 Ų13980%0.80278%0.779SS**  trans89.1148.3155.6-58.1-62.9000121.3
346S28.3Very low27.2Very low102 Ų102139.9 Ų139.971%0.71378%0.783SS**  trans75.592.9157.9-124.50000121.5
347L25.2Very low27.4Very low157 Ų157141.5 Ų141.582%0.82279%0.788SS**  52.8154.6113.5-62.7175.1000123
348Q26Very low27.2Very low173 Ų173141.6 Ų141.681%0.80879%0.789SS**  trans86.495.6157.8-57.5-138.7-26.300119.7
349T23.5Very low27.6Very low126 Ų126140.3 Ų140.377%0.77379%0.791SS**  35.1115.3126.850.50000120.2
350S27.7Very low27.3Very low116 Ų116141.1 Ų141.181%0.81179%0.789SS**  -153.3139128.722.40000110.2
351L22.8Very low27.4Very low160 Ų160136.1 Ų136.184%0.83878%0.782SS**  trans-83.3135.9166.1-80.574.2000108.2
352T31Very low27.5Very low128 Ų128138.8 Ų138.879%0.78578%0.784SS**  trans-133.5124.5157.140.40000110.1
353Y24.5Very low27.9Very low211 Ų211136.9 Ų136.983%0.82778%0.782SS**  trans-65137170.1-96.2-122000109.9
354I31.2Very low27.6Very low160 Ų160134.7 Ų134.782%0.82178%0.776SS**  trans-130.3133.5155.3-59.2-176.9000107.4
355T29.6Very low27.9Very low104 Ų104136 Ų13664%0.63878%0.782SS**  trans-89.1157.2-165.442.20000113.7
356P26.8Very low27.8Very low126 Ų126134.7 Ų134.782%0.81878%0.779SS**  trans-74134.6171.431.3-33.9000110.8
357V32.3Very low27.7Very low132 Ų132139.2 Ų139.280%0.878%0.782SS**  trans-92.6114174.3-177.70000109.4
358L28Very low27.9Very low154 Ų154137.3 Ų137.381%0.80678%0.777SS**  trans-87.6141.9171-173.370.6000109.6
359S32.8Very low27.7Very low105 Ų105133.4 Ų133.473%0.73477%0.769SS**  trans-146.6120.7168.8-70.40000112.3
360L26.6Very low28Very low159 Ų159135.1 Ų135.183%0.83277%0.773SS**  trans-60.6162.4163.2-100.161.7000110.9
361A27.9Very low27.9Very low79 Ų79138 Ų13865%0.65377%0.774SS**  cis-146.5-159.7-1.700000108.1
362T28.1Very low28.3Very low129 Ų129138.2 Ų138.279%0.79178%0.776SS**  cis-163.6174.522.4-21.60000111.4
363S31.4Very low28.1Very low112 Ų112139.1 Ų139.178%0.78377%0.774SS**  trans68.4114.1161.548.40000119.7
364I26.2Very low28.3Very low153 Ų153138 Ų13879%0.78578%0.776SS**  trans-97.2172.5158.4-28.6178000107.6
365P29.3Very low28Very low120 Ų120136 Ų13678%0.77977%0.772SS**  -142.216196.936.4-21.5000115.9
366T25.6Very low28Very low122 Ų122138.5 Ų138.575%0.74878%0.782SS**  trans-61.7166.6161.845.50000110.7
367Y26.1Very low27.9Very low197 Ų197139.5 Ų139.577%0.77378%0.78SS**  cis-157.5-173.737.5-152.9-159.9000107.8
368V27.9Very low27.9Very low117 Ų117141.4 Ų141.471%0.70979%0.785SS**  cis-145.3165.619.6-159.10000108.8
369S23.6Very low27.8Very low91 Ų91140.6 Ų140.664%0.63678%0.781SS**  trans-114.4150.1165.651.30000111.8
370N28.9Very low27.7Very low163 Ų163144.7 Ų144.787%0.87279%0.788SS**  trans-151.5109.6164.8-109.7-4.1000109
371E26.1Very low27.7Very low177 Ų177140.6 Ų140.683%0.82778%0.777SS**  trans-84.2149.5160.1-62.3-176.5132.600108.5
372N30Very low27.7Very low164 Ų164143.2 Ų143.288%0.87779%0.785SS**  trans-151.7135149.9-104.6-33.1000109.5
373I27.2Very low27.8Very low146 Ų146142.3 Ų142.375%0.74978%0.784SS**  trans-92134.6-176.1-63.4160000108
374E28.8Very low27.6Very low187 Ų187141.4 Ų141.487%0.87478%0.778SS**  trans-155.2120.8141.1-121.8169.2-144.100111.8
375T24.6Very low27.8Very low118 Ų118141.9 Ų141.972%0.72478%0.782SS**  trans-98134.2174.951.20000109.8
376N30.9Very low27.7Very low158 Ų158141 Ų14185%0.84578%0.779SS**  trans-147.9133.3156.5-98.2-53.4000111.8
377N24.5Very low27.8Very low147 Ų147144 Ų14479%0.78679%0.786SS**  trans-90.2153.5176.8-73.7-54.9000110.8
378L32.5Very low27.8Very low171 Ų171141.1 Ų141.190%0.89579%0.789SS**  trans-151.7119153.7-112.7159.2000110.3
379N24.6Very low27.8Very low138 Ų138141.8 Ų141.874%0.73879%0.794SS**  trans-98.9139.9179.2-67.5-51.2000110.5
380H29.9Very low28Very low190 Ų190142.8 Ų142.888%0.8880%0.8SS**  trans174.4150.1155-91.1-59.6000107.9
381A28.1Very low27.9Very low73 Ų73139.1 Ų139.160%0.60379%0.793SS**  cis-158.6130.5-18.100000107.7
382V26.7Very low27.8Very low135 Ų135136.3 Ų136.382%0.81879%0.793SS**  84.7146.7105.9173.10000116
383S30.5Very low27.8Very low109 Ų109136.5 Ų136.576%0.76279%0.792SS**  trans75.2141.4174.4-61.30000118.6
384S26.9Very low27.7Very low94 Ų94136.7 Ų136.766%0.65779%0.793SS**  cis169.3142.4-42.946.90000108.7
385N30.9Very low27.7Very low162 Ų162136.9 Ų136.987%0.86679%0.793SS**  trans114.5145.6173.6-64.6-23000113.1
386S26.7Very low27.7Very low102 Ų102135.3 Ų135.371%0.71379%0.792SS**  cis-171.5119.8-26.9179.80000108.3
387M29.2Very low27.5Very low185 Ų185135.8 Ų135.891%0.91179%0.794SS**  trans145.8151.9148.6-79.9-167.1174.400112.5
388V25.2Very low27.5Very low136 Ų136133.2 Ų133.282%0.82479%0.788SS**  trans-137.7130-155.6177.60000112
389T28.6Very low27.3Very low132 Ų132133.7 Ų133.781%0.8179%0.785SS**  trans-151.1108.3145.2470000110.2
390S26.5Very low27.5Very low111 Ų111133.4 Ų133.478%0.77679%0.789SS**  trans25.5139.8148.758.10000121.6
391A27.8Very low27.4Very low87 Ų87129.9 Ų129.972%0.71979%0.786SS**  cis-166.5140.6-16.200000105.8
392S24.6Very low27.4Very low117 Ų117133.3 Ų133.382%0.81879%0.794SS**  cis84.86637-55.10000115.2
393I29Very low27.5Very low169 Ų169135 Ų13587%0.86780%0.797SS**  trans-129.6125.8143-60.9-176.3000108.5
394I25.3Very low27.5Very low149 Ų149135 Ų13576%0.76480%0.797SS**  trans-114.2142.2169-66.7163.2000105.7
395H28.2Very low27.6Very low191 Ų191136.1 Ų136.188%0.88480%0.8SS**  trans-170.7156.4133.6-114.6-86.1000112.1
396A24Very low27.5Very low85 Ų85135 Ų13570%0.70279%0.793SS**  trans-107.9132.2-173.800000112.9
397L27.3Very low27.7Very low169 Ų169134.9 Ų134.989%0.88579%0.788SS**  trans-139114.4152.8-69175.9000104.7
398S26Very low27.5Very low92 Ų92131.5 Ų131.564%0.64377%0.773SS**  5810669.7-160.30000113.2
399Q27Very low27.7Very low181 Ų181129.7 Ų129.785%0.84676%0.763SS**  trans43.886.1149.9-57.3-179.33.600118
400T28.6Very low27.9Very low132 Ų132132.7 Ų132.781%0.8176%0.76SS**  trans-160.9142.2133.316.60000110.3N402T400-N402 PolarHBondContact O-N 3.05Å
401S27.6Very low27.9Very low117 Ų117133.4 Ų133.482%0.81876%0.763SS**  trans-88.478.4179.655.60000111.5
402N28.5Very low28.1Very low145 Ų145135 Ų13578%0.77577%0.766SS**  trans-145.9106.1170.7-83.6-49000109.7T400 S404T400-N402 PolarHBondContact O-N 3.05Å; N402-S404 PolarHBondContact O-N 3.26Å
403L30.1Very low28.3Very low170 Ų170136.9 Ų136.989%0.8977%0.772SS**  trans-9397177.9-160.280.6000110.2
404S28.8Very low28.2Very low109 Ų109133.3 Ų133.376%0.76276%0.762SS**  trans-79.1136.317241.60000111.1N402N402-S404 PolarHBondContact O-N 3.26Å
405V30.3Very low28.4Very low118 Ų118133.5 Ų133.572%0.71577%0.765SS**  trans-108.3117.8178.3179.50000109.3V407V405-V407 HydrophobicContact CG1-CG2 4.47Å
406L27.3Very low28.3Very low137 Ų137135 Ų13572%0.71776%0.764SS**  trans-79139.5170.3-79.7161000110.2F433L406-F433 HydrophobicContact CD2-CD1 3.78Å; L406-F433 HydrophobicContact CD2-CD2 4.44Å; L406-F433 HydrophobicContact CD2-CE1 3.89Å; L406-F433 HydrophobicContact CD2-CG 4.08Å; L406-F433 HydrophobicContact CD2-CZ 4.28Å
407V31.5Very low28.7Very low101 Ų101136.8 Ų136.861%0.61277%0.768SS**  trans-126133.9179.2-178.50000108.8V405 T409V405-V407 HydrophobicContact CG1-CG2 4.47Å; V407-T409 PolarHBondContact O-N 3.14Å
408D25.8Very low28.8Very low113 Ų113134.1 Ų134.160%0.60476%0.764SS**  trans-74.1118.6-179.9-171.28000110.8R410D408-R410 PolarHBondContact O-N 2.97Å; D408-R410 IonicContact OD1-CZ 3.83Å; D408-R410 IonicContact OD1-NE 2.97Å; D408-R410 PolarHBondContact OD1-NE 3.48Å; D408-R410 IonicContact OD1-NH2 3.77Å; D408-R410 IonicContact OD2-CZ 3.94Å; D408-R410 IonicContact OD2-NE 3.15Å; D408-R410 PolarHBondContact OD2-NE 3.26Å; D408-R410 VanDerWaalsContact OD2-NE 3.15Å; D408-R410 IonicContact OD2-NH2 3.96Å
409T29.9Very low29Very low98 Ų98134.7 Ų134.760%0.60177%0.768SS**  trans-9371.9-168.440.50000112.4V407V407-T409 PolarHBondContact O-N 3.14Å
410R32.5Very low29.3Very low196 Ų196135 Ų13574%0.7477%0.769SS**  trans-123.1103.5180-60-176.7-158.9-129.2-0.3114D408D408-R410 PolarHBondContact O-N 2.97Å; D408-R410 IonicContact OD1-CZ 3.83Å; D408-R410 IonicContact OD1-NE 2.97Å; D408-R410 PolarHBondContact OD1-NE 3.48Å; D408-R410 IonicContact OD1-NH2 3.77Å; D408-R410 IonicContact OD2-CZ 3.94Å; D408-R410 IonicContact OD2-NE 3.15Å; D408-R410 PolarHBondContact OD2-NE 3.26Å; D408-R410 VanDerWaalsContact OD2-NE 3.15Å; D408-R410 IonicContact OD2-NH2 3.96Å
411C26.7Very low29.4Very low126 Ų126135.9 Ų135.985%0.85177%0.768SS**SBendtrans70.9149.8166.4-53.30000116.7
412P31.5Very low29.7Very low120 Ų120137.1 Ų137.178%0.77977%0.765SS**  -127.1146.5-60.230.1-14.8000112.6S414P412-S414 PolarHBondContact O-N 3.27Å
413V29.4Very low29.8Very low156 Ų156138.7 Ų138.795%0.94577%0.768SS**  trans-75.1117.4-174.6-179.80000112.2
414S27.2Very low29.9Very low94 Ų94136.2 Ų136.266%0.65776%0.763SS**  trans-158.9149.3155.958.40000110.9P412P412-S414 PolarHBondContact O-N 3.27Å
415N28.3Very low30.1Very low154 Ų154137.7 Ų137.782%0.82477%0.768SS**  trans63.779177.4-56.5-37.4000117.2
416Y26.7Very low30.1Very low223 Ų223137 Ų13788%0.87578%0.775SS**  trans-127.7130.6147.5-112.7-92.2000109.5
417P32.4Very low30.3Very low121 Ų121134.7 Ų134.779%0.78678%0.776SS**  trans-72.2140.2-179.8-19.133000113.4
418S28.6Very low30.4Very low113 Ų113137.7 Ų137.779%0.7979%0.788SS**  trans-87108.8-174.8-500000113.2
419S31.6Very low30.6Very low105 Ų105138.9 Ų138.973%0.73480%0.8SS**SBendtrans-159.829.3168.458.40000116.1
420Q32.5Very low30.7Very low186 Ų186143.7 Ų143.787%0.86982%0.815SS**  trans-15926.5173.4-128.4154.4111.300116.5
421I31Very low30.7Very low152 Ų152137.2 Ų137.278%0.77981%0.809SS**  trans-103.1103.3-178.6-53.2175.2000109.8
422N33.7Very low31Very low142 Ų142134.3 Ų134.376%0.75980%0.801SS**  trans-107.2125.2161.9-79.121.8000109.3
423E31.2Very low30.8Very low179 Ų179134.9 Ų134.984%0.83679%0.791SS**  trans48.287.5151.6-58.7-178.5138.600117.8
424C30.5Very low31Very low117 Ų117135 Ų13579%0.79179%0.785SS**  trans-129.2105.6152.7-78.30000108.5
425T33.8Very low31.2Very low141 Ų141138.4 Ų138.487%0.86579%0.791SS**  trans-74.6127.4-172.1-31.60000111.2
426A29.4Very low31.4Very low104 Ų104136.4 Ų136.486%0.8679%0.787SS**  trans-75.2128.7178.700000111.5
427A32.7Very low31.8Very low88 Ų88131 Ų13173%0.72778%0.777SS**  trans-140.8132.5171.500000110.9
428N33.6Very low31.9Very low164 Ų164128.8 Ų128.888%0.87776%0.764SS**  trans59.199.4168.6-62.5-2000117.8E430N428-E430 PolarHBondContact O-N 2.81Å
429T29.1Very low32.3Very low138 Ų138129.3 Ų129.385%0.84777%0.768SS**  trans-67.6111.9165.347.10000112.5
430E31.7Very low32.6Very low198 Ų198131.6 Ų131.693%0.92577%0.765SS**  trans-164.3116.9143.5-113.1166.8-144.600109.3N428N428-E430 PolarHBondContact O-N 2.81Å
431G34.1Very low32.7Very low60 Ų60127.1 Ų127.162%0.61977%0.769SS**SBendtrans85.560.2172.500000118.1F433G431-F433 VanDerWaalsContact C-N 3.29Å; G431-F433 WeakPolarHBondContact O-CD2 3.29Å; G431-F433 PolarHBondContact O-N 3.24Å
432G31.1Very low32.6Very low65 Ų65127.1 Ų127.167%0.6777%0.765SS**SBendtrans65.2-8.214000000122
433F29.2Very low32.5Very low132 Ų132125.9 Ų125.958%0.57977%0.765SS**  trans-118.3132.7-173.5-59.7-70.8000112.4L406 G431L406-F433 HydrophobicContact CD2-CD1 3.78Å; L406-F433 HydrophobicContact CD2-CD2 4.44Å; L406-F433 HydrophobicContact CD2-CE1 3.89Å; L406-F433 HydrophobicContact CD2-CG 4.08Å; L406-F433 HydrophobicContact CD2-CZ 4.28Å; G431-F433 VanDerWaalsContact C-N 3.29Å; G431-F433 WeakPolarHBondContact O-CD2 3.29Å; G431-F433 PolarHBondContact O-N 3.24Å
434I32.5Very low32.4Very low158 Ų158124 Ų12481%0.8176%0.76SS**  trans-108.2119.1173.1-59.6177000108.3C436I434-C436 PolarHBondContact O-N 2.85Å
435Q31Very low32.4Very low167 Ų167124.5 Ų124.578%0.7875%0.754SS**  trans-91.594.7178.7-176178.2-18.300110.9V437Q435-V437 HydrophobicContact CG-CG2 4.07Å
436C33.1Very low32.1Very low111 Ų111126 Ų12675%0.7575%0.753SS**  trans-81.1122.8170.8-61.40000110.4I434I434-C436 PolarHBondContact O-N 2.85Å
437V36Very low32Very low111 Ų111129.2 Ų129.267%0.67375%0.748SS**  trans-112.6117.8177.2-176.70000109.6Q435Q435-V437 HydrophobicContact CG-CG2 4.07Å
438S34.1Very low32.1Very low73 Ų73131.2 Ų131.251%0.5175%0.753SS.*  trans-72.8128.6169.51770000109.9K440S438-K440 PolarHBondContact O-N 3.35Å; S438-K440 PolarHBondContact OG-N 3.06Å; S438-K440 PolarHBondContact OG-O 3.17Å
439S36.7Very low31.8Very low124 Ų124126.4 Ų126.487%0.86774%0.742SS**SBendtrans-74.64.2173.855.80000113.9
440K38.1Very low31.9Very low154 Ų154132.6 Ų132.667%0.6777%0.765SS**SBendtrans-131123.3174.9-61.4-178.5-176.1177.70109.5S438 E442S438-K440 PolarHBondContact O-N 3.35Å; S438-K440 PolarHBondContact OG-N 3.06Å; S438-K440 PolarHBondContact OG-O 3.17Å; K440-E442 PolarHBondContact O-N 3.34Å
441G33.4Very low31.9Very low92 Ų92129.4 Ų129.495%0.94876%0.757SS**  trans-76.844.7-172.900000115.2
442E30.6Very low31.7Very low152 Ų152133 Ų13371%0.7176%0.764SS**  trans-96.7135.4172.6-65.5-172.5147.200110.2K440 L444K440-E442 PolarHBondContact O-N 3.34Å; E442-L444 PolarHBondContact O-N 3.01Å
443P31Very low31.8Very low115 Ų115136.8 Ų136.875%0.74777%0.769SS**  trans-71.8102.2175.929.3-33000109.8I445P443-I445 PolarHBondContact O-N 3.35Å
444L27.6Very low31.9Very low141 Ų141137.1 Ų137.174%0.73878%0.781SS**  trans-66.693.4172.2-68.5176.2000110E442 M446E442-L444 PolarHBondContact O-N 3.01Å; L444-M446 VanDerWaalsContact C-N 3.28Å; L444-M446 PolarHBondContact O-N 3.15Å
445I30.7Very low31.9Very low127 Ų127135.8 Ų135.865%0.65178%0.779SS**  trans-67.890.1170-59.3177.6000108P443 F447P443-I445 PolarHBondContact O-N 3.35Å; I445-F447 VanDerWaalsContact C-N 3.34Å; I445-F447 HydrophobicContact CG2-CD2 4.26Å; I445-F447 HydrophobicContact CG2-CE2 4.01Å; I445-F447 HydrophobicContact CG2-CZ 4.28Å; I445-F447 PolarHBondContact O-N 3.18Å
446M27.4Very low32Very low172 Ų172133.7 Ų133.785%0.84778%0.779SS**  trans-67.893.2167.6-76.8-179.658.600109.2L444 P448L444-M446 VanDerWaalsContact C-N 3.28Å; L444-M446 PolarHBondContact O-N 3.15Å; M446-P448 WeakPolarHBondContact O-CD 3.37Å
447F28.5Very low31.9Very low172 Ų172135.3 Ų135.375%0.75478%0.781SS**  trans-57.2128.6158.4-69.6-86.5000108.7I445 G449I445-F447 VanDerWaalsContact C-N 3.34Å; I445-F447 HydrophobicContact CG2-CD2 4.26Å; I445-F447 HydrophobicContact CG2-CE2 4.01Å; I445-F447 HydrophobicContact CG2-CZ 4.28Å; I445-F447 PolarHBondContact O-N 3.18Å; F447-G449 PolarHBondContact O-N 2.91Å; F447-G449 VanDerWaalsContact O-N 3.08Å
448P34.6Very low31.6Very low130 Ų130137.2 Ų137.284%0.84479%0.789SS**  trans-58.8115.3164.3-20.633.1000108.2M446M446-P448 WeakPolarHBondContact O-CD 3.37Å
449G28.4Very low31.4Very low63 Ų63142.5 Ų142.565%0.64981%0.812SS**  trans-77.7144.3177.900000111.6F447F447-G449 PolarHBondContact O-N 2.91Å; F447-G449 VanDerWaalsContact O-N 3.08Å
450M29.3Very low30.9Very low268 Ų268144.2 Ų144.2100%1.3281%0.807SS**  trans840-180-51.6-168.66700116.1

Retrieved 450 of 450 residues in 468.7 ms (Link to these results)

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