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NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 12

Accessory subunit of the mitochondrial membrane respiratory chain NADH dehydrogenase (Complex I), that is believed not to be involved in catalysis. Complex I functions in the transfer of electrons from NADH to the respiratory chain. The immediate electron acceptor for the enzyme is believed to be ubiquinone.

AlphaFold DB , UniProt , Accession G4LYT5, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 136 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
1M68.3Low91.4Very high174 Ų174109.6 Ų109.686%0.85754%0.542SS*.  0123.50-90-168.3-87.500110.5E5 K6M1-E5 VanDerWaalsContact C-OE2 3.29Å; M1-E5 WeakPolarHBondContact CA-OE2 3.44Å; M1-E5 HydrophobicContact CB-CB 4.46Å; M1-E5 WeakPolarHBondContact CB-OE2 2.94Å; M1-E5 HydrophobicContact CG-CB 4.31Å; M1-E5 WeakPolarHBondContact CG-OE2 3.48Å; M1-K6 HydrophobicContact CB-CG 4.44Å
2S89.7Confident91.8Very high62 Ų62106.8 Ų106.843%0.43453%0.53SS..  trans-62.7154.4170.7162.70000111.2I4 E5 K6S2-I4 PolarHBondContact O-N 3.19Å; S2-I4 PolarHBondContact OG-N 3.03Å; S2-E5 PolarHBondContact N-OE2 2.76Å; S2-E5 WeakPolarHBondContact O-CB 3.48Å; S2-E5 PolarHBondContact O-N 3.09Å; S2-E5 VanDerWaalsContact O-N 3.09Å; S2-K6 PolarHBondContact O-N 3.24Å
3L92.8Very high92.1Very high128 Ų128100.2 Ų100.267%0.6750%0.497SS*.Hα-helixtrans-54.9-37173.9-178.564.5000111.6E5 K6 L7L3-E5 VanDerWaalsContact C-N 3.34Å; L3-E5 PolarHBondContact O-N 3.25Å; L3-K6 PolarHBondContact O-N 3.46Å; L3-L7 HydrophobicContact CG-CD1 4.33Å; L3-L7 WeakPolarHBondContact O-CG 3.43Å; L3-L7 PolarHBondContact O-N 3.29Å
4I94Very high92.4Very high112 Ų11297 Ų9757%0.57448%0.482SS*.Hα-helixtrans-62.6-41.8178.7-62.6172.5000110.7S2 L7 N8S2-I4 PolarHBondContact O-N 3.19Å; S2-I4 PolarHBondContact OG-N 3.03Å; I4-L7 PolarHBondContact O-N 2.75Å; I4-N8 WeakPolarHBondContact O-CB 3.4Å; I4-N8 VanDerWaalsContact O-CG 3.29Å; I4-N8 PolarHBondContact O-N 2.86Å; I4-N8 PolarHBondContact O-ND2 2.89Å
5E93.2Very high92.6Very high94 Ų94104.2 Ų104.244%0.43950%0.501SS..Hα-helixtrans-66.5-39.2178.5-64.9172.1151.900111.7M1 S2 L3 N8 T9M1-E5 VanDerWaalsContact C-OE2 3.29Å; M1-E5 WeakPolarHBondContact CA-OE2 3.44Å; M1-E5 HydrophobicContact CB-CB 4.46Å; M1-E5 WeakPolarHBondContact CB-OE2 2.94Å; M1-E5 HydrophobicContact CG-CB 4.31Å; M1-E5 WeakPolarHBondContact CG-OE2 3.48Å; S2-E5 PolarHBondContact N-OE2 2.76Å; S2-E5 WeakPolarHBondContact O-CB 3.48Å; S2-E5 PolarHBondContact O-N 3.09Å; S2-E5 VanDerWaalsContact O-N 3.09Å; L3-E5 VanDerWaalsContact C-N 3.34Å; L3-E5 PolarHBondContact O-N 3.25Å; E5-N8 PolarHBondContact O-N 3.36Å; E5-T9 WeakPolarHBondContact O-CB 3.37Å; E5-T9 PolarHBondContact O-N 3.41Å; E5-T9 PolarHBondContact O-OG1 2.92Å
6K93.1Very high92.7Very high129 Ų129101.6 Ų101.656%0.56149%0.488SS*.Hα-helixtrans-62.2-44174.7-66.9-176.7-180-177.30111.4M1 S2 L3 T9 L10M1-K6 HydrophobicContact CB-CG 4.44Å; S2-K6 PolarHBondContact O-N 3.24Å; L3-K6 PolarHBondContact O-N 3.46Å; K6-T9 PolarHBondContact O-N 3.01Å; K6-L10 WeakPolarHBondContact O-CB 3.23Å; K6-L10 PolarHBondContact O-N 3.33Å
7L95.2Very high92.8Very high101 Ų10197.1 Ų97.153%0.52947%0.467SS..Hα-helixtrans-64.6-41.1176.6-70.9171.3000112.1L3 I4 T9 L10 R11L3-L7 HydrophobicContact CG-CD1 4.33Å; L3-L7 WeakPolarHBondContact O-CG 3.43Å; L3-L7 PolarHBondContact O-N 3.29Å; I4-L7 PolarHBondContact O-N 2.75Å; L7-T9 VanDerWaalsContact C-N 3.35Å; L7-L10 PolarHBondContact O-N 2.93Å; L7-R11 WeakPolarHBondContact O-CB 3.44Å; L7-R11 PolarHBondContact O-N 3.42Å
8N95.1Very high92.8Very high89 Ų8995.3 Ų95.348%0.47648%0.478SS..Hα-helixtrans-63-43174.9-73.8-21.4000111.4I4 E5 R11 L12I4-N8 WeakPolarHBondContact O-CB 3.4Å; I4-N8 VanDerWaalsContact O-CG 3.29Å; I4-N8 PolarHBondContact O-N 2.86Å; I4-N8 PolarHBondContact O-ND2 2.89Å; E5-N8 PolarHBondContact O-N 3.36Å; N8-R11 WeakPolarHBondContact O-CB 3.42Å; N8-R11 PolarHBondContact O-N 2.61Å; N8-L12 WeakPolarHBondContact O-CG 3.33Å; N8-L12 PolarHBondContact O-N 3.45Å
9T93.9Very high93Very high39 Ų3991.6 Ų91.624%0.23947%0.467CS..Hα-helixtrans-62.8-46.2177.2-56.90000111.2E5 K6 L7 R11 L12 I13E5-T9 WeakPolarHBondContact O-CB 3.37Å; E5-T9 PolarHBondContact O-N 3.41Å; E5-T9 PolarHBondContact O-OG1 2.92Å; K6-T9 PolarHBondContact O-N 3.01Å; L7-T9 VanDerWaalsContact C-N 3.35Å; T9-R11 VanDerWaalsContact C-N 3.3Å; T9-R11 PolarHBondContact O-N 3.42Å; T9-L12 WeakPolarHBondContact O-CB 3.48Å; T9-L12 PolarHBondContact O-N 3.16Å; T9-L12 VanDerWaalsContact O-N 3.16Å; T9-I13 HydrophobicContact CG2-CD1 4.17Å; T9-I13 WeakPolarHBondContact O-CG1 3.46Å; T9-I13 PolarHBondContact O-N 3.02Å
10L95Very high93.1Very high88 Ų8893 Ų9346%0.46147%0.474SS..Hα-helixtrans-59-42.9175.3179.961.5000111.5K6 L7 L12 I13 I14K6-L10 WeakPolarHBondContact O-CB 3.23Å; K6-L10 PolarHBondContact O-N 3.33Å; L7-L10 PolarHBondContact O-N 2.93Å; L10-L12 VanDerWaalsContact C-N 3.34Å; L10-L12 PolarHBondContact O-N 2.95Å; L10-I13 PolarHBondContact O-N 2.7Å; L10-I14 HydrophobicContact CD1-CD1 4.11Å; L10-I14 HydrophobicContact CD1-CG1 4.34Å; L10-I14 HydrophobicContact CG-CD1 3.95Å; L10-I14 WeakPolarHBondContact O-CG1 2.78Å; L10-I14 PolarHBondContact O-N 3.38Å
11R95.7Very high93.2Very high190 Ų19097.4 Ų97.472%0.71749%0.49SS*.Hα-helixtrans-61.3-41.5175.9-178.2180176.1158.20.8112L7 N8 T9 I14 R15L7-R11 WeakPolarHBondContact O-CB 3.44Å; L7-R11 PolarHBondContact O-N 3.42Å; N8-R11 WeakPolarHBondContact O-CB 3.42Å; N8-R11 PolarHBondContact O-N 2.61Å; T9-R11 VanDerWaalsContact C-N 3.3Å; T9-R11 PolarHBondContact O-N 3.42Å; R11-I14 PolarHBondContact O-N 3.33Å; R11-R15 WeakPolarHBondContact O-CB 3.2Å; R11-R15 PolarHBondContact O-N 2.89Å
12L95.6Very high94.5Very high76 Ų7690 Ų9040%0.39846%0.458SS..Hα-helixtrans-62.8-45.1176.1-70.5171.6000111.4N8 T9 L10 R15 Q16 W35N8-L12 WeakPolarHBondContact O-CG 3.33Å; N8-L12 PolarHBondContact O-N 3.45Å; T9-L12 WeakPolarHBondContact O-CB 3.48Å; T9-L12 PolarHBondContact O-N 3.16Å; T9-L12 VanDerWaalsContact O-N 3.16Å; L10-L12 VanDerWaalsContact C-N 3.34Å; L10-L12 PolarHBondContact O-N 2.95Å; L12-R15 PolarHBondContact O-N 3.4Å; L12-Q16 WeakPolarHBondContact O-CB 3.34Å; L12-Q16 PolarHBondContact O-N 3.42Å; L12-W35 HydrophobicContact CB-CD2 4.42Å; L12-W35 HydrophobicContact CB-CG 4.43Å; L12-W35 HydrophobicContact CD1-CD2 4.44Å; L12-W35 HydrophobicContact CD1-CE3 4.26Å; L12-W35 HydrophobicContact CD1-CH2 4.36Å; L12-W35 HydrophobicContact CD1-CZ3 4.23Å
13I96.2Very high94.8Very high21 Ų2187.4 Ų87.411%0.10844%0.44CS..Hα-helixtrans-57.9-50.5175.9-69.3168.3000111T9 L10 R15 Q16 N17 L33 W35T9-I13 HydrophobicContact CG2-CD1 4.17Å; T9-I13 WeakPolarHBondContact O-CG1 3.46Å; T9-I13 PolarHBondContact O-N 3.02Å; L10-I13 PolarHBondContact O-N 2.7Å; I13-R15 VanDerWaalsContact C-N 3.32Å; I13-R15 PolarHBondContact O-N 3.27Å; I13-Q16 PolarHBondContact O-N 3.3Å; I13-N17 PolarHBondContact O-N 2.94Å; I13-N17 VanDerWaalsContact O-N 3.1Å; I13-N17 PolarHBondContact O-ND2 3.16Å; I13-L33 HydrophobicContact CG2-CB 3.57Å; I13-L33 HydrophobicContact CG2-CD1 4.29Å; I13-L33 HydrophobicContact CG2-CG 4.41Å; I13-W35 HydrophobicContact CG1-CB 3.75Å; I13-W35 HydrophobicContact CG1-CG 3.94Å
14I96.4Very high95Very high55 Ų5587 Ų8728%0.28243%0.433SS..Hα-helixtrans-61.4-43.8-179.3-68.4168.6000110.4L10 R11 N17 G19 I20L10-I14 HydrophobicContact CD1-CD1 4.11Å; L10-I14 HydrophobicContact CD1-CG1 4.34Å; L10-I14 HydrophobicContact CG-CD1 3.95Å; L10-I14 WeakPolarHBondContact O-CG1 2.78Å; L10-I14 PolarHBondContact O-N 3.38Å; R11-I14 PolarHBondContact O-N 3.33Å; I14-N17 PolarHBondContact O-N 2.96Å; I14-G19 VanDerWaalsContact O-CA 3.26Å; I14-G19 WeakPolarHBondContact O-CA 3.47Å; I14-G19 PolarHBondContact O-N 3.03Å; I14-I20 HydrophobicContact CG2-CG1 4.17Å
15R95.4Very high94.9Very high205 Ų20586.2 Ų86.277%0.77443%0.429SS*.Hα-helixtrans-63.9-44.6178.7-175.4-178.6176.4-173.8-1111.8R11 L12 I13 N17 G18R11-R15 WeakPolarHBondContact O-CB 3.2Å; R11-R15 PolarHBondContact O-N 2.89Å; L12-R15 PolarHBondContact O-N 3.4Å; I13-R15 VanDerWaalsContact C-N 3.32Å; I13-R15 PolarHBondContact O-N 3.27Å; R15-N17 VanDerWaalsContact C-N 3.3Å; R15-N17 PolarHBondContact O-N 3.29Å; R15-G18 PolarHBondContact O-N 3.14Å
16Q94.3Very high95Very high62 Ų6283 Ų8329%0.2942%0.416SS..Hα-helixtrans-62.5-37.8-178.7175.6160.7-1900112.3L12 I13 G18 W35 G36L12-Q16 WeakPolarHBondContact O-CB 3.34Å; L12-Q16 PolarHBondContact O-N 3.42Å; I13-Q16 PolarHBondContact O-N 3.3Å; Q16-G18 PolarHBondContact O-N 3.17Å; Q16-W35 VanDerWaalsContact OE1-CB 3.3Å; Q16-G36 PolarHBondContact NE2-O 3.26Å; Q16-G36 PolarHBondContact OE1-O 3.02Å
17N94.1Very high95Very high26 Ų2680.1 Ų80.114%0.13941%0.407CS..THydrogen-bonded Turntrans-83.112179.3-68.6-67.8000113.6I13 I14 R15 G22 S23 T26I13-N17 PolarHBondContact O-N 2.94Å; I13-N17 VanDerWaalsContact O-N 3.1Å; I13-N17 PolarHBondContact O-ND2 3.16Å; I14-N17 PolarHBondContact O-N 2.96Å; R15-N17 VanDerWaalsContact C-N 3.3Å; R15-N17 PolarHBondContact O-N 3.29Å; N17-G22 CarbonylContact O-C 3.59Å; N17-G22 WeakPolarHBondContact O-CA 3.25Å; N17-S23 PolarHBondContact O-N 3.02Å; N17-T26 WeakPolarHBondContact OD1-CG2 3.15Å; N17-T26 PolarHBondContact OD1-OG1 2.77Å
18G93.1Very high95Very high64 Ų6482.5 Ų82.566%0.6641%0.413SS*.THydrogen-bonded Turntrans78.531.617800000114R15 Q16R15-G18 PolarHBondContact O-N 3.14Å; Q16-G18 PolarHBondContact O-N 3.17Å
19G95.8Very high94.9Very high25 Ų2579.4 Ų79.426%0.25840%0.395SS..Hα-helixtrans89-170.7179.500000113.1I14 K21 G22 S23I14-G19 VanDerWaalsContact O-CA 3.26Å; I14-G19 WeakPolarHBondContact O-CA 3.47Å; I14-G19 PolarHBondContact O-N 3.03Å; G19-K21 PolarHBondContact O-N 3.14Å; G19-G22 PolarHBondContact O-N 2.94Å; G19-S23 WeakPolarHBondContact O-CB 3.33Å; G19-S23 PolarHBondContact O-N 2.81Å; G19-S23 PolarHBondContact O-OG 2.86Å
20I95.4Very high94.8Very high120 Ų12079.6 Ų79.662%0.61540%0.396SS*.Hα-helixtrans-62.1-43.7-174.3-62.4171.8000111I14 S23 F24I14-I20 HydrophobicContact CG2-CG1 4.17Å; I20-S23 WeakPolarHBondContact O-CB 3.4Å; I20-S23 PolarHBondContact O-N 3Å; I20-F24 HydrophobicContact CG2-CD2 4.02Å; I20-F24 HydrophobicContact CG2-CE2 4.23Å; I20-F24 PolarHBondContact O-N 3.1Å
21K95.5Very high94.7Very high186 Ų18682.1 Ų82.181%0.80941%0.41SS*.Hα-helixtrans-62.5-47.1179.5-175-179.8179.1-178.40112G19 S23 F24 L25G19-K21 PolarHBondContact O-N 3.14Å; K21-S23 VanDerWaalsContact C-N 3.33Å; K21-F24 PolarHBondContact O-N 3.41Å; K21-L25 PolarHBondContact O-N 3.31Å
22G95.2Very high94.6Very high18 Ų1876 Ų7619%0.18639%0.389CS..Hα-helixtrans-69.5-33178.400000112.1N17 G19 L25 T26N17-G22 CarbonylContact O-C 3.59Å; N17-G22 WeakPolarHBondContact O-CA 3.25Å; G19-G22 PolarHBondContact O-N 2.94Å; G22-L25 PolarHBondContact O-N 2.87Å; G22-T26 WeakPolarHBondContact O-CB 3.39Å; G22-T26 PolarHBondContact O-N 3.33Å; G22-T26 PolarHBondContact O-OG1 2.96Å; G22-T26 VanDerWaalsContact O-OG1 3.05Å
23S95.9Very high94.6Very high7 Ų774.6 Ų74.65%0.04938%0.382CS..Hα-helixtrans-61.5-44.2170-55.50000111.6N17 G19 I20 K21 L25 T26 L27 L33N17-S23 PolarHBondContact O-N 3.02Å; G19-S23 WeakPolarHBondContact O-CB 3.33Å; G19-S23 PolarHBondContact O-N 2.81Å; G19-S23 PolarHBondContact O-OG 2.86Å; I20-S23 WeakPolarHBondContact O-CB 3.4Å; I20-S23 PolarHBondContact O-N 3Å; K21-S23 VanDerWaalsContact C-N 3.33Å; S23-L25 VanDerWaalsContact C-N 3.35Å; S23-L25 PolarHBondContact O-N 3Å; S23-T26 PolarHBondContact O-N 2.98Å; S23-L27 VanDerWaalsContact O-CB 3.25Å; S23-L27 WeakPolarHBondContact O-CB 3.42Å; S23-L27 PolarHBondContact O-N 2.78Å; S23-L33 WeakPolarHBondContact O-CD2 3.35Å
24F96Very high94.5Very high119 Ų11975 Ų7552%0.52238%0.383SS..Hα-helixtrans-60.2-45.2174.2-99.9-79.5000111.9I20 K21 L27 F28I20-F24 HydrophobicContact CG2-CD2 4.02Å; I20-F24 HydrophobicContact CG2-CE2 4.23Å; I20-F24 PolarHBondContact O-N 3.1Å; K21-F24 PolarHBondContact O-N 3.41Å; F24-L27 PolarHBondContact O-N 3.39Å; F24-F28 HydrophobicContact CD1-CD2 4.41Å; F24-F28 AromaticContact CD1-CE2 3.87Å; F24-F28 HydrophobicContact CD1-CE2 3.87Å; F24-F28 WeakPolarHBondContact O-CD2 3.46Å; F24-F28 PolarHBondContact O-N 3.02Å
25L93.5Very high94.5Very high97 Ų9775.4 Ų75.451%0.50838%0.381SS..Hα-helixtrans-61.9-47177.9-176.567.8000111.9K21 G22 S23 L27 F28 R29 W70K21-L25 PolarHBondContact O-N 3.31Å; G22-L25 PolarHBondContact O-N 2.87Å; S23-L25 VanDerWaalsContact C-N 3.35Å; S23-L25 PolarHBondContact O-N 3Å; L25-L27 VanDerWaalsContact C-N 3.31Å; L25-L27 PolarHBondContact O-N 3.02Å; L25-F28 PolarHBondContact O-N 3.41Å; L25-R29 WeakPolarHBondContact O-CB 3.41Å; L25-R29 PolarHBondContact O-N 2.83Å; L25-W70 HydrophobicContact CD1-CH2 3.79Å; L25-W70 HydrophobicContact CD1-CZ2 3.78Å
26T93.6Very high94.6Very high25 Ų2566.1 Ų66.115%0.15335%0.349CS..Hα-helixtrans-60.2-44175.8-58.90000110.4N17 G22 S23 F28 R29 T30 L33N17-T26 WeakPolarHBondContact OD1-CG2 3.15Å; N17-T26 PolarHBondContact OD1-OG1 2.77Å; G22-T26 WeakPolarHBondContact O-CB 3.39Å; G22-T26 PolarHBondContact O-N 3.33Å; G22-T26 PolarHBondContact O-OG1 2.96Å; G22-T26 VanDerWaalsContact O-OG1 3.05Å; S23-T26 PolarHBondContact O-N 2.98Å; T26-F28 VanDerWaalsContact C-N 3.35Å; T26-F28 PolarHBondContact O-N 3.48Å; T26-R29 CarbonylContact O-C 3.55Å; T26-R29 PolarHBondContact O-N 3.29Å; T26-T30 WeakPolarHBondContact CG2-OG1 3.26Å; T26-T30 PolarHBondContact O-N 3.46Å; T26-T30 PolarHBondContact O-OG1 2.74Å; T26-L33 HydrophobicContact CG2-CD2 4.01Å
27L95.1Very high94.7Very high70 Ų7070.6 Ų70.637%0.36637%0.368SS..Hα-helixtrans-60.2-43.8179.3-176.267.4000111.7S23 F24 L25 R29 D31 L33S23-L27 VanDerWaalsContact O-CB 3.25Å; S23-L27 WeakPolarHBondContact O-CB 3.42Å; S23-L27 PolarHBondContact O-N 2.78Å; F24-L27 PolarHBondContact O-N 3.39Å; L25-L27 VanDerWaalsContact C-N 3.31Å; L25-L27 PolarHBondContact O-N 3.02Å; L27-R29 PolarHBondContact O-N 3.46Å; L27-D31 WeakPolarHBondContact O-CA 3.35Å; L27-D31 PolarHBondContact O-N 2.81Å; L27-L33 HydrophobicContact CB-CD2 4.23Å; L27-L33 HydrophobicContact CB-CG 4.27Å; L27-L33 HydrophobicContact CD1-CG 4.18Å
28F93.9Very high94.8Very high151 Ų15173.5 Ų73.566%0.66238%0.382SS*.Hα-helixtrans-68.7-22.9175-82-68.6000113.6F24 L25 T26 W70F24-F28 HydrophobicContact CD1-CD2 4.41Å; F24-F28 AromaticContact CD1-CE2 3.87Å; F24-F28 HydrophobicContact CD1-CE2 3.87Å; F24-F28 WeakPolarHBondContact O-CD2 3.46Å; F24-F28 PolarHBondContact O-N 3.02Å; L25-F28 PolarHBondContact O-N 3.41Å; T26-F28 VanDerWaalsContact C-N 3.35Å; T26-F28 PolarHBondContact O-N 3.48Å; F28-W70 HydrophobicContact CB-CH2 4.12Å; F28-W70 HydrophobicContact CB-CZ3 4.33Å
29R92.7Very high95Very high24 Ų2471.5 Ų71.59%0.09136%0.358CS..Hα-helixtrans-89.9-38-178.3-172178.2173.3-177.32.5112.9L25 T26 L27 Y64 S65 N66 G69 W70 Y72L25-R29 WeakPolarHBondContact O-CB 3.41Å; L25-R29 PolarHBondContact O-N 2.83Å; T26-R29 CarbonylContact O-C 3.55Å; T26-R29 PolarHBondContact O-N 3.29Å; L27-R29 PolarHBondContact O-N 3.46Å; R29-Y64 PolarHBondContact NH1-O 2.9Å; R29-Y64 PolarHBondContact NH2-O 3.21Å; R29-S65 PolarHBondContact NH2-O 2.92Å; R29-N66 PolarHBondContact NH1-OD1 3.41Å; R29-G69 PolarHBondContact NH2-O 2.82Å; R29-W70 HydrophobicContact CB-CE3 4.28Å; R29-W70 HydrophobicContact CB-CH2 4.32Å; R29-W70 HydrophobicContact CB-CZ3 3.66Å; R29-W70 HydrophobicContact CG-CE3 4.22Å; R29-W70 HydrophobicContact CG-CZ3 4.1Å; R29-Y72 HydrophobicContact CG-CD1 4.07Å; R29-Y72 HydrophobicContact CG-CE1 3.69Å; R29-Y72 WeakPolarHBondContact O-CE1 3.18Å; R29-Y72 VanDerWaalsContact O-CZ 3.27Å; R29-Y72 PolarHBondContact O-OH 3.29Å
30T92.5Very high95.1Very high43 Ų4370.9 Ų70.926%0.26435%0.351SS..Hα-helixtrans-122.85.1-171.160.10000113.6T26 E32 I63T26-T30 WeakPolarHBondContact CG2-OG1 3.26Å; T26-T30 PolarHBondContact O-N 3.46Å; T26-T30 PolarHBondContact O-OG1 2.74Å; T30-E32 PolarHBondContact O-N 3.49Å; T30-E32 PolarHBondContact OG1-O 3.19Å; T30-I63 HydrophobicContact CG2-CD1 4.3Å
31D93.3Very high95.2Very high141 Ų14168.4 Ų68.475%0.75434%0.341SS*.SBendtrans56.38.3-177.3-60.6-47.3000115.2L27L27-D31 WeakPolarHBondContact O-CA 3.35Å; L27-D31 PolarHBondContact O-N 2.81Å
32E93.7Very high95.3Very high60 Ų6060 Ų6028%0.2831%0.305SS..  trans-154.5146.1-173.2-175.1165.5-154.900112T30 K34 R58T30-E32 PolarHBondContact O-N 3.49Å; T30-E32 PolarHBondContact OG1-O 3.19Å; E32-K34 HydrophobicContact CG-CG 4.03Å; E32-K34 WeakPolarHBondContact OE2-CE 3.42Å; E32-K34 IonicContact OE2-NZ 2.82Å; E32-K34 PolarHBondContact OE2-NZ 2.98Å; E32-R58 IonicContact OE1-CZ 3.02Å; E32-R58 IonicContact OE1-NH1 2.7Å; E32-R58 PolarHBondContact OE1-NH1 3.13Å; E32-R58 IonicContact OE1-NH2 3.4Å; E32-R58 PolarHBondContact OE1-NH2 3.34Å; E32-R58 IonicContact OE2-CZ 3.46Å; E32-R58 IonicContact OE2-NH1 3.02Å; E32-R58 PolarHBondContact OE2-NH1 2.89Å; E32-R58 IonicContact OE2-NH2 3.87Å
33L95.2Very high95.1Very high48 Ų4866.5 Ų66.525%0.25134%0.336SS..  trans-109.9117.9171-64.7177.2000111I13 S23 T26 L27I13-L33 HydrophobicContact CG2-CB 3.57Å; I13-L33 HydrophobicContact CG2-CD1 4.29Å; I13-L33 HydrophobicContact CG2-CG 4.41Å; S23-L33 WeakPolarHBondContact O-CD2 3.35Å; T26-L33 HydrophobicContact CG2-CD2 4.01Å; L27-L33 HydrophobicContact CB-CD2 4.23Å; L27-L33 HydrophobicContact CB-CG 4.27Å; L27-L33 HydrophobicContact CD1-CG 4.18Å
34K94.4Very high95.1Very high30 Ų3068.1 Ų68.113%0.1334%0.342CS..  trans-118.7161175.4-63.5-174.4-172.3175.20110.9E32 Y54 W61E32-K34 HydrophobicContact CG-CG 4.03Å; E32-K34 WeakPolarHBondContact OE2-CE 3.42Å; E32-K34 IonicContact OE2-NZ 2.82Å; E32-K34 PolarHBondContact OE2-NZ 2.98Å; K34-Y54 HydrophobicContact CB-CE2 4.04Å; K34-Y54 HydrophobicContact CD-CE2 4.22Å; K34-Y54 HydrophobicContact CG-CE2 4.13Å; K34-W61 HydrophobicContact CB-CD2 4.47Å; K34-W61 HydrophobicContact CB-CH2 3.99Å; K34-W61 HydrophobicContact CB-CZ2 3.58Å; K34-W61 HydrophobicContact CD-CD2 3.8Å; K34-W61 HydrophobicContact CD-CE3 3.91Å; K34-W61 HydrophobicContact CD-CG 4.25Å; K34-W61 HydrophobicContact CD-CH2 4.49Å; K34-W61 HydrophobicContact CD-CZ2 4.38Å; K34-W61 HydrophobicContact CD-CZ3 4.26Å
35W95.9Very high95.1Very high62 Ų6263.7 Ų63.724%0.23533%0.33CS..  trans-130.3149.9165.273.7-77.5000109.6L12 I13 Q16 N51 Y54 W61L12-W35 HydrophobicContact CB-CD2 4.42Å; L12-W35 HydrophobicContact CB-CG 4.43Å; L12-W35 HydrophobicContact CD1-CD2 4.44Å; L12-W35 HydrophobicContact CD1-CE3 4.26Å; L12-W35 HydrophobicContact CD1-CH2 4.36Å; L12-W35 HydrophobicContact CD1-CZ3 4.23Å; I13-W35 HydrophobicContact CG1-CB 3.75Å; I13-W35 HydrophobicContact CG1-CG 3.94Å; Q16-W35 VanDerWaalsContact OE1-CB 3.3Å; W35-N51 WeakPolarHBondContact CZ2-ND2 3.39Å; W35-N51 WeakPolarHBondContact O-CB 3.19Å; W35-N51 PolarHBondContact O-ND2 3.27Å; W35-Y54 VanDerWaalsContact CD1-OH 3.23Å; W35-Y54 PolarHBondContact N-OH 2.73Å; W35-W61 VanDerWaalsContact O-CH2 3.26Å; W35-W61 WeakPolarHBondContact O-CH2 3.46Å
36G96.8Very high95.3Very high10 Ų1059 Ų5910%0.10331%0.306CS..  trans177.9171.1-179.100000112.5Q16 E50Q16-G36 PolarHBondContact NE2-O 3.26Å; Q16-G36 PolarHBondContact OE1-O 3.02Å; G36-E50 CarbonylContact C-O 3.45Å; G36-E50 WeakPolarHBondContact CA-O 3.28Å
37K96.8Very high95.4Very high157 Ų15762.3 Ų62.368%0.68332%0.318SS*.EExtended strand (participates in β ladder)trans-70.8131178.1-177.8-177.3175.8-172.70109.3V39 Y49 E50K37-V39 PolarHBondContact O-N 3.29Å; K37-Y49 CarbonylContact O-C 3.54Å; K37-Y49 VanDerWaalsContact O-CA 3.25Å; K37-Y49 WeakPolarHBondContact O-CA 3.33Å; K37-E50 PolarHBondContact N-O 2.95Å; K37-E50 PolarHBondContact O-N 2.84Å
38L97.4Very high95.6Very high86 Ų8659 Ų5945%0.4530%0.3SS..EExtended strand (participates in β ladder)trans-68.6115.5167.7179.666.5000108.4K47 Y49L38-K47 HydrophobicContact CD1-CB 3.84Å; L38-K47 HydrophobicContact CD1-CD 4.5Å; L38-K47 HydrophobicContact CD1-CG 4.27Å; L38-Y49 HydrophobicContact CB-CD1 4.21Å; L38-Y49 HydrophobicContact CB-CE1 3.88Å; L38-Y49 HydrophobicContact CD1-CD1 4.34Å; L38-Y49 HydrophobicContact CD1-CE1 3.85Å; L38-Y49 HydrophobicContact CD1-CE2 4.22Å; L38-Y49 HydrophobicContact CG-CE1 4.46Å
39V97.6Very high95.8Very high23 Ų2353.1 Ų53.114%0.13927%0.274CS..EExtended strand (participates in β ladder)trans-85.4-41.5-179.5178.90000110.5K37 Y48 E50 W81 W84 N92K37-V39 PolarHBondContact O-N 3.29Å; V39-Y48 PolarHBondContact N-O 2.9Å; V39-E50 HydrophobicContact CG2-CB 3.59Å; V39-W81 HydrophobicContact CG1-CH2 4.16Å; V39-W81 HydrophobicContact CG1-CZ3 4.06Å; V39-W84 HydrophobicContact CB-CH2 4.16Å; V39-W84 HydrophobicContact CB-CZ2 4.26Å; V39-W84 HydrophobicContact CG1-CH2 4.31Å; V39-W84 HydrophobicContact CG1-CZ2 4.01Å; V39-W84 HydrophobicContact CG2-CH2 3.8Å; V39-W84 HydrophobicContact CG2-CZ2 3.78Å; V39-N92 HydrophobicContact CG1-CB 3.94Å; V39-N92 VanDerWaalsContact CG1-ND2 3.32Å; V39-N92 WeakPolarHBondContact CG1-ND2 3.35Å
40G97.5Very high96Very high11 Ų1154.1 Ų54.111%0.11328%0.279CS..EExtended strand (participates in β ladder)trans-178.6-179.9175.600000112.8Y48G40-Y48 PolarHBondContact O-N 3.11Å
41T97.5Very high96.2Very high68 Ų6852.5 Ų52.542%0.41727%0.269SS..EExtended strand (participates in β ladder)trans-133.1137.4176.5-53.80000108N46 K47T41-N46 VanDerWaalsContact CA-O 3.24Å; T41-N46 WeakPolarHBondContact CA-O 3.26Å; T41-N46 WeakPolarHBondContact CG2-O 3.2Å; T41-K47 HydrophobicContact CG2-CG 4.18Å
42D96Very high96.4Very high10 Ų1051.2 Ų51.25%0.05326%0.262CS..  trans-87.8178.2175.365.524.3000112.8F44 G45 N46 Y48 P78D42-F44 PolarHBondContact O-N 3.4Å; D42-F44 WeakPolarHBondContact OD1-CA 3.37Å; D42-F44 WeakPolarHBondContact OD1-CB 3.45Å; D42-F44 PolarHBondContact OD1-N 3.31Å; D42-G45 PolarHBondContact O-N 2.82Å; D42-G45 VanDerWaalsContact O-N 3.07Å; D42-G45 PolarHBondContact OD1-N 3.33Å; D42-N46 PolarHBondContact N-O 3.45Å; D42-N46 VanDerWaalsContact N-O 3.08Å; D42-N46 PolarHBondContact OD1-N 3.24Å; D42-N46 VanDerWaalsContact OD2-CB 3.24Å; D42-N46 WeakPolarHBondContact OD2-CB 3.49Å; D42-N46 PolarHBondContact OD2-ND2 2.86Å; D42-Y48 HydrophobicContact CB-CE2 3.96Å; D42-Y48 WeakPolarHBondContact OD2-CE2 3.49Å; D42-Y48 PolarHBondContact OD2-OH 2.83Å; D42-P78 HydrophobicContact CB-CG 3.94Å; D42-P78 WeakPolarHBondContact OD2-CD 3.47Å
43N92.9Very high96.4Very high154 Ų15454.5 Ų54.582%0.82428%0.282SS*.THydrogen-bonded Turntrans-66.3-19179-65-14.2000113.3G45N43-G45 VanDerWaalsContact C-N 3.33Å
44F94.7Very high96.5Very high41 Ų4154.6 Ų54.618%0.1828%0.279CS..THydrogen-bonded Turntrans-85.7-11.6176.5-57.9-86.1000111.8D42 S65 R67 F68 P78 H107D42-F44 PolarHBondContact O-N 3.4Å; D42-F44 WeakPolarHBondContact OD1-CA 3.37Å; D42-F44 WeakPolarHBondContact OD1-CB 3.45Å; D42-F44 PolarHBondContact OD1-N 3.31Å; F44-S65 WeakPolarHBondContact O-CB 3.48Å; F44-S65 PolarHBondContact O-OG 3.43Å; F44-R67 VanDerWaalsContact CD1-NH1 3.29Å; F44-R67 WeakPolarHBondContact O-CD 3.36Å; F44-F68 HydrophobicContact CB-CE2 4.4Å; F44-F68 HydrophobicContact CB-CZ 4.24Å; F44-F68 HydrophobicContact CD1-CZ 4.47Å; F44-P78 HydrophobicContact CD2-CB 4.36Å; F44-P78 HydrophobicContact CD2-CG 4.24Å; F44-P78 HydrophobicContact CE2-CB 4Å; F44-P78 HydrophobicContact CE2-CG 4.36Å; F44-H107 HydrophobicContact CE2-CB 4.01Å; F44-H107 AromaticContact CE2-CD2 3.58Å; F44-H107 HydrophobicContact CZ-CB 3.91Å; F44-H107 AromaticContact CZ-CD2 3.71Å; F44-H107 VanDerWaalsContact CZ-O 3.32Å; F44-H107 WeakPolarHBondContact CZ-O 3.5Å
45G95.9Very high96.5Very high26 Ų2659.9 Ų59.927%0.26830%0.302SS..  trans89.89.9-177.900000113.7D42 N43D42-G45 PolarHBondContact O-N 2.82Å; D42-G45 VanDerWaalsContact O-N 3.07Å; D42-G45 PolarHBondContact OD1-N 3.33Å; N43-G45 VanDerWaalsContact C-N 3.33Å
46N97.4Very high96.5Very high0 Ų062.4 Ų62.40%033%0.325CS..  trans-70137.1173.8-51.9-44.7000109T41 D42 Y48 V62 I63 Y64 S65 Q76T41-N46 VanDerWaalsContact CA-O 3.24Å; T41-N46 WeakPolarHBondContact CA-O 3.26Å; T41-N46 WeakPolarHBondContact CG2-O 3.2Å; D42-N46 PolarHBondContact N-O 3.45Å; D42-N46 VanDerWaalsContact N-O 3.08Å; D42-N46 PolarHBondContact OD1-N 3.24Å; D42-N46 VanDerWaalsContact OD2-CB 3.24Å; D42-N46 WeakPolarHBondContact OD2-CB 3.49Å; D42-N46 PolarHBondContact OD2-ND2 2.86Å; N46-Y48 HydrophobicContact CB-CE2 4.02Å; N46-Y48 WeakPolarHBondContact O-CE2 3.41Å; N46-V62 HydrophobicContact CB-CG2 3.69Å; N46-I63 WeakPolarHBondContact CA-O 3.49Å; N46-Y64 WeakPolarHBondContact OD1-CA 3.19Å; N46-S65 PolarHBondContact OD1-N 3.4Å; N46-Q76 PolarHBondContact ND2-O 3.21Å
47K97.2Very high96.4Very high93 Ų9364.2 Ų64.240%0.40434%0.343SS..EExtended strand (participates in β ladder)trans-108.9126.8-176.8-66.7-179.5-175.9176.40110.3L38 T41 Y49 V62 I63L38-K47 HydrophobicContact CD1-CB 3.84Å; L38-K47 HydrophobicContact CD1-CD 4.5Å; L38-K47 HydrophobicContact CD1-CG 4.27Å; T41-K47 HydrophobicContact CG2-CG 4.18Å; K47-Y49 HydrophobicContact CB-CD2 4.38Å; K47-Y49 HydrophobicContact CB-CE2 3.54Å; K47-Y49 WeakPolarHBondContact O-CD2 3.39Å; K47-V62 CarbonylContact O-C 3.14Å; K47-V62 WeakPolarHBondContact O-CA 3.35Å; K47-I63 PolarHBondContact N-O 3.41Å; K47-I63 PolarHBondContact O-N 3.4Å
48Y98.3Very high96.4Very high0 Ų060.3 Ų60.30%032%0.324CS..EExtended strand (participates in β ladder)trans-104.3131.3-176.1-61.1-87.5000110.2V39 G40 D42 N46 V62 V77 P78 W81 W84V39-Y48 PolarHBondContact N-O 2.9Å; G40-Y48 PolarHBondContact O-N 3.11Å; D42-Y48 HydrophobicContact CB-CE2 3.96Å; D42-Y48 WeakPolarHBondContact OD2-CE2 3.49Å; D42-Y48 PolarHBondContact OD2-OH 2.83Å; N46-Y48 HydrophobicContact CB-CE2 4.02Å; N46-Y48 WeakPolarHBondContact O-CE2 3.41Å; Y48-V62 HydrophobicContact CD1-CB 3.91Å; Y48-V62 HydrophobicContact CD1-CG2 3.93Å; Y48-V62 HydrophobicContact CE1-CB 3.8Å; Y48-V62 HydrophobicContact CE1-CG2 3.55Å; Y48-V77 HydrophobicContact CE1-CG1 4.14Å; Y48-P78 WeakPolarHBondContact OH-CD 3.42Å; Y48-W81 VanDerWaalsContact CB-CZ3 3.5Å; Y48-W81 HydrophobicContact CD1-CB 4.31Å; Y48-W81 HydrophobicContact CD1-CD2 4.08Å; Y48-W81 AromaticContact CD1-CE3 3.66Å; Y48-W81 HydrophobicContact CD1-CE3 3.66Å; Y48-W81 HydrophobicContact CD1-CG 4.38Å; Y48-W81 HydrophobicContact CD1-CZ3 4.34Å; Y48-W81 AromaticContact CD2-CD2 3.32Å; Y48-W81 HydrophobicContact CD2-CD2 3.32Å; Y48-W81 AromaticContact CD2-CE2 3.58Å; Y48-W81 AromaticContact CD2-CE3 3.41Å; Y48-W81 HydrophobicContact CD2-CE3 3.41Å; Y48-W81 VanDerWaalsContact CD2-CE3 3.41Å; Y48-W81 AromaticContact CD2-CG 3.87Å; Y48-W81 HydrophobicContact CD2-CG 3.87Å; Y48-W81 HydrophobicContact CD2-CH2 4.01Å; Y48-W81 AromaticContact CD2-CZ2 3.92Å; Y48-W81 HydrophobicContact CD2-CZ2 3.92Å; Y48-W81 AromaticContact CD2-CZ3 3.76Å; Y48-W81 HydrophobicContact CD2-CZ3 3.76Å; Y48-W81 HydrophobicContact CE1-CB 3.61Å; Y48-W81 HydrophobicContact CE1-CD2 4.12Å; Y48-W81 HydrophobicContact CE1-CE3 4.13Å; Y48-W81 AromaticContact CE1-CG 3.94Å; Y48-W81 HydrophobicContact CE1-CG 3.94Å; Y48-W81 HydrophobicContact CE2-CB 3.95Å; Y48-W81 AromaticContact CE2-CD1 3.69Å; Y48-W81 AromaticContact CE2-CD2 3.39Å; Y48-W81 HydrophobicContact CE2-CD2 3.39Å; Y48-W81 AromaticContact CE2-CE2 3.71Å; Y48-W81 AromaticContact CE2-CE3 3.92Å; Y48-W81 HydrophobicContact CE2-CE3 3.92Å; Y48-W81 AromaticContact CE2-CG 3.39Å; Y48-W81 HydrophobicContact CE2-CG 3.39Å; Y48-W81 HydrophobicContact CE2-CZ2 4.45Å; Y48-W81 AromaticContact CE2-NE1 3.85Å; Y48-W81 AromaticContact CG-CD2 3.7Å; Y48-W81 HydrophobicContact CG-CD2 3.7Å; Y48-W81 AromaticContact CG-CE3 3.27Å; Y48-W81 HydrophobicContact CG-CE3 3.27Å; Y48-W81 HydrophobicContact CG-CG 4.35Å; Y48-W81 HydrophobicContact CG-CH2 4.25Å; Y48-W81 AromaticContact CG-CZ3 3.59Å; Y48-W81 HydrophobicContact CG-CZ3 3.59Å; Y48-W81 VanDerWaalsContact CZ-CB 3.41Å; Y48-W81 AromaticContact CZ-CD1 3.98Å; Y48-W81 AromaticContact CZ-CD2 3.8Å; Y48-W81 AromaticContact CZ-CG 3.42Å; Y48-W81 VanDerWaalsContact CZ-CG 3.42Å; Y48-W84 HydrophobicContact CD1-CE3 4.49Å; Y48-W84 HydrophobicContact CD1-CZ3 4.28Å; Y48-W84 HydrophobicContact CG-CZ3 4.45Å
49Y98Very high96.4Very high29 Ų2956.6 Ų56.611%0.11431%0.305CS..EExtended strand (participates in β ladder)trans-126.6148.7-174.1-66.6-89.8000111.8K37 L38 K47 R60 W61 I63K37-Y49 CarbonylContact O-C 3.54Å; K37-Y49 VanDerWaalsContact O-CA 3.25Å; K37-Y49 WeakPolarHBondContact O-CA 3.33Å; L38-Y49 HydrophobicContact CB-CD1 4.21Å; L38-Y49 HydrophobicContact CB-CE1 3.88Å; L38-Y49 HydrophobicContact CD1-CD1 4.34Å; L38-Y49 HydrophobicContact CD1-CE1 3.85Å; L38-Y49 HydrophobicContact CD1-CE2 4.22Å; L38-Y49 HydrophobicContact CG-CE1 4.46Å; K47-Y49 HydrophobicContact CB-CD2 4.38Å; K47-Y49 HydrophobicContact CB-CE2 3.54Å; K47-Y49 WeakPolarHBondContact O-CD2 3.39Å; Y49-R60 WeakPolarHBondContact O-CA 3.38Å; Y49-W61 AromaticContact CD2-NE1 3.75Å; Y49-W61 AromaticContact CG-CE2 3.97Å; Y49-W61 AromaticContact CG-CZ2 3.95Å; Y49-W61 HydrophobicContact CG-CZ2 3.95Å; Y49-W61 AromaticContact CG-NE1 3.95Å; Y49-W61 PolarHBondContact N-O 3.48Å; Y49-W61 PolarHBondContact O-N 3.24Å; Y49-W61 VanDerWaalsContact O-N 3.11Å; Y49-I63 HydrophobicContact CD2-CG1 3.96Å; Y49-I63 HydrophobicContact CE2-CB 4.1Å; Y49-I63 HydrophobicContact CE2-CG1 3.66Å
50E97.8Very high96.4Very high44 Ų4456.4 Ų56.421%0.20630%0.302CS..EExtended strand (participates in β ladder)trans-131.1137.7175.1-172.4172.5-136.400112.1G36 K37 V39 N59 R60 W84G36-E50 CarbonylContact C-O 3.45Å; G36-E50 WeakPolarHBondContact CA-O 3.28Å; K37-E50 PolarHBondContact N-O 2.95Å; K37-E50 PolarHBondContact O-N 2.84Å; V39-E50 HydrophobicContact CG2-CB 3.59Å; E50-N59 CarbonylContact C-O 3.57Å; E50-N59 WeakPolarHBondContact CA-O 3.33Å; E50-R60 HydrophobicContact CG-CG 4.38Å; E50-R60 IonicContact OE1-NE 3.62Å; E50-R60 PolarHBondContact OE1-NE 3.38Å; E50-R60 IonicContact OE1-NH2 3.38Å; E50-W84 HydrophobicContact CB-CH2 4.22Å; E50-W84 HydrophobicContact CB-CZ2 4.08Å; E50-W84 HydrophobicContact CG-CZ2 4.49Å
51N97.2Very high96.4Very high10 Ų1057.1 Ų57.15%0.05330%0.301CS..  trans-147.1101.1168.9-172.9-8.9000111W35 N53 Y54 N59 W61W35-N51 WeakPolarHBondContact CZ2-ND2 3.39Å; W35-N51 WeakPolarHBondContact O-CB 3.19Å; W35-N51 PolarHBondContact O-ND2 3.27Å; N51-N53 PolarHBondContact O-N 3.2Å; N51-N53 VanDerWaalsContact O-N 3.14Å; N51-N53 VanDerWaalsContact OD1-CB 3.23Å; N51-N53 WeakPolarHBondContact OD1-CB 3.25Å; N51-N53 PolarHBondContact OD1-N 3.28Å; N51-N53 PolarHBondContact OD1-ND2 2.89Å; N51-Y54 HydrophobicContact CB-CD2 3.77Å; N51-Y54 HydrophobicContact CB-CE2 3.96Å; N51-Y54 WeakPolarHBondContact O-CB 3.47Å; N51-Y54 PolarHBondContact O-N 3.3Å; N51-N59 PolarHBondContact N-O 2.95Å; N51-N59 WeakPolarHBondContact O-CA 3.1Å; N51-N59 WeakPolarHBondContact O-CB 3.34Å; N51-W61 HydrophobicContact CB-CH2 4.04Å; N51-W61 HydrophobicContact CB-CZ3 3.99Å
52N96.3Very high96.4Very high113 Ų11354.8 Ų54.860%0.60429%0.287SS*.THydrogen-bonded Turntrans-72.5-0.5-179.3-66.3-25.2000114.3Y54 N59N52-Y54 VanDerWaalsContact C-N 3.26Å; N52-N59 PolarHBondContact OD1-ND2 3.12Å; N52-N59 VanDerWaalsContact OD1-ND2 3.14Å
53N94.7Very high96.4Very high130 Ų13056.3 Ų56.370%0.69529%0.294SS*.THydrogen-bonded Turntrans-75.8-19165.8-58.3-55.4000112N51N51-N53 PolarHBondContact O-N 3.2Å; N51-N53 VanDerWaalsContact O-N 3.14Å; N51-N53 VanDerWaalsContact OD1-CB 3.23Å; N51-N53 WeakPolarHBondContact OD1-CB 3.25Å; N51-N53 PolarHBondContact OD1-N 3.28Å; N51-N53 PolarHBondContact OD1-ND2 2.89Å
54Y95.5Very high96.6Very high50 Ų5050.6 Ų50.620%0.19626%0.261CS..SBendtrans-84.3153.6169.4-59.9-37.4000110.3K34 W35 N51 N52 W61K34-Y54 HydrophobicContact CB-CE2 4.04Å; K34-Y54 HydrophobicContact CD-CE2 4.22Å; K34-Y54 HydrophobicContact CG-CE2 4.13Å; W35-Y54 VanDerWaalsContact CD1-OH 3.23Å; W35-Y54 PolarHBondContact N-OH 2.73Å; N51-Y54 HydrophobicContact CB-CD2 3.77Å; N51-Y54 HydrophobicContact CB-CE2 3.96Å; N51-Y54 WeakPolarHBondContact O-CB 3.47Å; N51-Y54 PolarHBondContact O-N 3.3Å; N52-Y54 VanDerWaalsContact C-N 3.26Å; Y54-W61 HydrophobicContact CD2-CZ3 4.1Å; Y54-W61 HydrophobicContact CE2-CH2 4.19Å; Y54-W61 HydrophobicContact CE2-CZ3 4.16Å
55F95.9Very high96.6Very high140 Ų14049.6 Ų49.661%0.61426%0.26SS*.PPolyproline II helixtrans-66.3155.8176.868.9-88.7000111.8G57 R58 N59F55-G57 PolarHBondContact O-N 3.18Å; F55-R58 HydrophobicContact CE1-CB 4.26Å; F55-R58 HydrophobicContact CE1-CG 3.91Å; F55-R58 HydrophobicContact CE2-CB 4.42Å; F55-R58 HydrophobicContact CE2-CG 3.74Å; F55-R58 HydrophobicContact CZ-CB 4.16Å; F55-R58 VanDerWaalsContact CZ-CD 3.41Å; F55-R58 HydrophobicContact CZ-CG 3.39Å; F55-R58 PolarHBondContact O-N 3.1Å; F55-N59 PolarHBondContact O-N 3.05Å; F55-N59 VanDerWaalsContact O-N 3.16Å
56V95.4Very high96.4Very high116 Ų11654.6 Ų54.670%0.70328%0.28SS*.THydrogen-bonded Turntrans-57.5132.4179.2179.70000110.4N59 Y87V56-N59 WeakPolarHBondContact CA-OD1 3.22Å; V56-Y87 HydrophobicContact CG1-CD1 4.42Å; V56-Y87 HydrophobicContact CG1-CE1 4.16Å
57G95.2Very high96.1Very high48 Ų4862 Ų6250%0.49531%0.308SS..THydrogen-bonded Turntrans99.8-16.3-173.500000112.9F55 N59 Y87F55-G57 PolarHBondContact O-N 3.18Å; G57-N59 PolarHBondContact N-OD1 3.48Å; G57-Y87 WeakPolarHBondContact CA-OH 3.35Å; G57-Y87 PolarHBondContact N-OH 3.41Å; G57-Y87 VanDerWaalsContact N-OH 3.17Å
58R96.5Very high95.5Very high74 Ų7458.7 Ų58.728%0.27929%0.294SS..THydrogen-bonded Turntrans-126.6-6.5169.4-59.5-152.5-22.9154.727.5115.2E32 F55 R60E32-R58 IonicContact OE1-CZ 3.02Å; E32-R58 IonicContact OE1-NH1 2.7Å; E32-R58 PolarHBondContact OE1-NH1 3.13Å; E32-R58 IonicContact OE1-NH2 3.4Å; E32-R58 PolarHBondContact OE1-NH2 3.34Å; E32-R58 IonicContact OE2-CZ 3.46Å; E32-R58 IonicContact OE2-NH1 3.02Å; E32-R58 PolarHBondContact OE2-NH1 2.89Å; E32-R58 IonicContact OE2-NH2 3.87Å; F55-R58 HydrophobicContact CE1-CB 4.26Å; F55-R58 HydrophobicContact CE1-CG 3.91Å; F55-R58 HydrophobicContact CE2-CB 4.42Å; F55-R58 HydrophobicContact CE2-CG 3.74Å; F55-R58 HydrophobicContact CZ-CB 4.16Å; F55-R58 VanDerWaalsContact CZ-CD 3.41Å; F55-R58 HydrophobicContact CZ-CG 3.39Å; F55-R58 PolarHBondContact O-N 3.1Å; R58-R60 VanDerWaalsContact C-N 3.28Å
59N97.4Very high95.1Very high9 Ų960.4 Ų60.45%0.04831%0.311CS..SBendtrans-66.8-28.9174.862.5-50.2000112.2E50 N51 N52 F55 V56 G57 W61 Y87E50-N59 CarbonylContact C-O 3.57Å; E50-N59 WeakPolarHBondContact CA-O 3.33Å; N51-N59 PolarHBondContact N-O 2.95Å; N51-N59 WeakPolarHBondContact O-CA 3.1Å; N51-N59 WeakPolarHBondContact O-CB 3.34Å; N52-N59 PolarHBondContact OD1-ND2 3.12Å; N52-N59 VanDerWaalsContact OD1-ND2 3.14Å; F55-N59 PolarHBondContact O-N 3.05Å; F55-N59 VanDerWaalsContact O-N 3.16Å; V56-N59 WeakPolarHBondContact CA-OD1 3.22Å; G57-N59 PolarHBondContact N-OD1 3.48Å; N59-W61 VanDerWaalsContact O-CZ3 3.28Å; N59-W61 WeakPolarHBondContact O-CZ3 3.36Å; N59-Y87 WeakPolarHBondContact OD1-CE1 3.43Å; N59-Y87 PolarHBondContact OD1-OH 3.01Å
60R97.9Very high94.8Very high18 Ų1866.2 Ų66.27%0.06833%0.333CS..EExtended strand (participates in β ladder)trans-107.5135.1172.8-58179.8-1771667.9110.7Y49 E50 R58 W84 L85 Y87 T89 D90Y49-R60 WeakPolarHBondContact O-CA 3.38Å; E50-R60 HydrophobicContact CG-CG 4.38Å; E50-R60 IonicContact OE1-NE 3.62Å; E50-R60 PolarHBondContact OE1-NE 3.38Å; E50-R60 IonicContact OE1-NH2 3.38Å; R58-R60 VanDerWaalsContact C-N 3.28Å; R60-W84 HydrophobicContact CB-CH2 3.94Å; R60-W84 HydrophobicContact CB-CZ2 4.4Å; R60-W84 HydrophobicContact CB-CZ3 4.13Å; R60-W84 WeakPolarHBondContact CD-O 3.06Å; R60-W84 HydrophobicContact CG-CH2 3.79Å; R60-W84 HydrophobicContact CG-CZ2 3.75Å; R60-W84 HydrophobicContact CG-CZ3 4.34Å; R60-W84 PolarHBondContact NH1-O 2.94Å; R60-L85 HydrophobicContact CB-CD1 4.43Å; R60-Y87 HydrophobicContact CG-CE1 4.07Å; R60-Y87 PolarHBondContact N-OH 3.39Å; R60-T89 PolarHBondContact NH1-O 2.8Å; R60-D90 IonicContact CZ-OD1 2.98Å; R60-D90 IonicContact NH2-OD1 2.69Å; R60-D90 PolarHBondContact NH2-OD1 3.08Å
61W97.6Very high94.5Very high26 Ų2670.8 Ų70.810%0.09836%0.359CS..EExtended strand (participates in β ladder)trans-153.1164.7172.469.897.8000111.7K34 W35 Y49 N51 Y54 N59K34-W61 HydrophobicContact CB-CD2 4.47Å; K34-W61 HydrophobicContact CB-CH2 3.99Å; K34-W61 HydrophobicContact CB-CZ2 3.58Å; K34-W61 HydrophobicContact CD-CD2 3.8Å; K34-W61 HydrophobicContact CD-CE3 3.91Å; K34-W61 HydrophobicContact CD-CG 4.25Å; K34-W61 HydrophobicContact CD-CH2 4.49Å; K34-W61 HydrophobicContact CD-CZ2 4.38Å; K34-W61 HydrophobicContact CD-CZ3 4.26Å; W35-W61 VanDerWaalsContact O-CH2 3.26Å; W35-W61 WeakPolarHBondContact O-CH2 3.46Å; Y49-W61 AromaticContact CD2-NE1 3.75Å; Y49-W61 AromaticContact CG-CE2 3.97Å; Y49-W61 AromaticContact CG-CZ2 3.95Å; Y49-W61 HydrophobicContact CG-CZ2 3.95Å; Y49-W61 AromaticContact CG-NE1 3.95Å; Y49-W61 PolarHBondContact N-O 3.48Å; Y49-W61 PolarHBondContact O-N 3.24Å; Y49-W61 VanDerWaalsContact O-N 3.11Å; N51-W61 HydrophobicContact CB-CH2 4.04Å; N51-W61 HydrophobicContact CB-CZ3 3.99Å; Y54-W61 HydrophobicContact CD2-CZ3 4.1Å; Y54-W61 HydrophobicContact CE2-CH2 4.19Å; Y54-W61 HydrophobicContact CE2-CZ3 4.16Å; N59-W61 VanDerWaalsContact O-CZ3 3.28Å; N59-W61 WeakPolarHBondContact O-CZ3 3.36Å
62V97.5Very high94.4Very high19 Ų1974 Ų7412%0.11537%0.371CS..EExtended strand (participates in β ladder)trans-113.2141.3174.362.70000109.7N46 K47 Y48 Y64 V77 L85N46-V62 HydrophobicContact CB-CG2 3.69Å; K47-V62 CarbonylContact O-C 3.14Å; K47-V62 WeakPolarHBondContact O-CA 3.35Å; Y48-V62 HydrophobicContact CD1-CB 3.91Å; Y48-V62 HydrophobicContact CD1-CG2 3.93Å; Y48-V62 HydrophobicContact CE1-CB 3.8Å; Y48-V62 HydrophobicContact CE1-CG2 3.55Å; V62-Y64 HydrophobicContact CG1-CD2 4.21Å; V62-Y64 HydrophobicContact CG1-CE1 4.21Å; V62-Y64 HydrophobicContact CG1-CE2 3.64Å; V62-V77 HydrophobicContact CG1-CG2 4.21Å; V62-L85 HydrophobicContact CB-CD2 4.37Å; V62-L85 HydrophobicContact CG1-CD2 4.08Å
63I96Very high94.3Very high42 Ų4271.5 Ų71.522%0.21536%0.356CS..EExtended strand (participates in β ladder)trans-106.8109.9161.8-59.5-61.7000106.3T30 N46 K47 Y49T30-I63 HydrophobicContact CG2-CD1 4.3Å; N46-I63 WeakPolarHBondContact CA-O 3.49Å; K47-I63 PolarHBondContact N-O 3.41Å; K47-I63 PolarHBondContact O-N 3.4Å; Y49-I63 HydrophobicContact CD2-CG1 3.96Å; Y49-I63 HydrophobicContact CE2-CB 4.1Å; Y49-I63 HydrophobicContact CE2-CG1 3.66Å
64Y96.9Very high94.4Very high34 Ų3467.6 Ų67.613%0.13335%0.346CS..  trans-61.9147.7-178.5-67.4-85.6000111.5R29 N46 V62 Y72 E73 G74 Q76 V77R29-Y64 PolarHBondContact NH1-O 2.9Å; R29-Y64 PolarHBondContact NH2-O 3.21Å; N46-Y64 WeakPolarHBondContact OD1-CA 3.19Å; V62-Y64 HydrophobicContact CG1-CD2 4.21Å; V62-Y64 HydrophobicContact CG1-CE1 4.21Å; V62-Y64 HydrophobicContact CG1-CE2 3.64Å; Y64-Y72 AromaticContact CD2-CD2 3.24Å; Y64-Y72 HydrophobicContact CD2-CD2 3.24Å; Y64-Y72 HydrophobicContact CD2-CE2 4.05Å; Y64-Y72 AromaticContact CD2-CG 3.8Å; Y64-Y72 HydrophobicContact CD2-CG 3.8Å; Y64-Y72 AromaticContact CE2-CD2 3.53Å; Y64-Y72 HydrophobicContact CE2-CD2 3.53Å; Y64-Y72 HydrophobicContact CE2-CE2 4.13Å; Y64-Y72 HydrophobicContact CE2-CG 4.47Å; Y64-Y72 AromaticContact CG-CD2 3.98Å; Y64-Y72 HydrophobicContact CG-CD2 3.98Å; Y64-Y72 HydrophobicContact CG-CG 4.14Å; Y64-E73 WeakPolarHBondContact CE1-O 3.36Å; Y64-E73 VanDerWaalsContact CZ-O 3.24Å; Y64-E73 PolarHBondContact OH-O 3.48Å; Y64-G74 WeakPolarHBondContact OH-CA 3.29Å; Y64-Q76 HydrophobicContact CD1-CB 4.01Å; Y64-Q76 HydrophobicContact CE1-CB 3.89Å; Y64-V77 HydrophobicContact CE1-CG2 3.86Å
65S94.9Very high94.4Very high21 Ų2167.1 Ų67.115%0.14735%0.35CS..  trans-58.4151.4177.7-179.60000111.7R29 F44 N46 R67 F68R29-S65 PolarHBondContact NH2-O 2.92Å; F44-S65 WeakPolarHBondContact O-CB 3.48Å; F44-S65 PolarHBondContact O-OG 3.43Å; N46-S65 PolarHBondContact OD1-N 3.4Å; S65-R67 PolarHBondContact O-N 2.79Å; S65-R67 WeakPolarHBondContact OG-CG 3.45Å; S65-R67 PolarHBondContact OG-N 2.76Å; S65-F68 PolarHBondContact O-N 3.01Å
66N91.5Very high94.4Very high131 Ų13160.7 Ų60.770%0.70132%0.322SS*.G310 helixtrans-68.6-13.4174.6-75.5-6000112.6R29 F68 G69R29-N66 PolarHBondContact NH1-OD1 3.41Å; N66-F68 PolarHBondContact O-N 3.35Å; N66-G69 PolarHBondContact O-N 3.35Å
67R91Very high94.5Very high155 Ų15555.4 Ų55.459%0.58529%0.29SS*.G310 helixtrans-57.5-29176.272.7-178.5-86.5169.2-7.2113.2F44 S65 G69F44-R67 VanDerWaalsContact CD1-NH1 3.29Å; F44-R67 WeakPolarHBondContact O-CD 3.36Å; S65-R67 PolarHBondContact O-N 2.79Å; S65-R67 WeakPolarHBondContact OG-CG 3.45Å; S65-R67 PolarHBondContact OG-N 2.76Å; R67-G69 VanDerWaalsContact C-N 3.34Å
68F84.2Confident94.6Very high24 Ų2453.1 Ų53.111%0.10527%0.267CS..G310 helixtrans-89.3-3.9-179.9-52.9-65.4000112.3F44 S65 N66 W70 D71 Q76F44-F68 HydrophobicContact CB-CE2 4.4Å; F44-F68 HydrophobicContact CB-CZ 4.24Å; F44-F68 HydrophobicContact CD1-CZ 4.47Å; S65-F68 PolarHBondContact O-N 3.01Å; N66-F68 PolarHBondContact O-N 3.35Å; F68-W70 PolarHBondContact O-N 3.16Å; F68-D71 PolarHBondContact O-N 2.8Å; F68-Q76 VanDerWaalsContact CD1-CD 3.43Å; F68-Q76 HydrophobicContact CD1-CG 4.04Å; F68-Q76 HydrophobicContact CD2-CG 4.34Å; F68-Q76 HydrophobicContact CE1-CB 4.47Å; F68-Q76 HydrophobicContact CE1-CG 3.69Å; F68-Q76 HydrophobicContact CE2-CB 4.04Å; F68-Q76 HydrophobicContact CE2-CG 4.04Å; F68-Q76 VanDerWaalsContact CG-CD 3.42Å; F68-Q76 HydrophobicContact CG-CG 4.34Å; F68-Q76 HydrophobicContact CZ-CB 3.97Å; F68-Q76 HydrophobicContact CZ-CG 3.69Å
69G89.2Confident94.6Very high35 Ų3553.5 Ų53.536%0.36128%0.278SS..THydrogen-bonded Turntrans55.7-122.8-176.300000112R29 N66 R67R29-G69 PolarHBondContact NH2-O 2.82Å; N66-G69 PolarHBondContact O-N 3.35Å; R67-G69 VanDerWaalsContact C-N 3.34Å
70W92.2Very high94.5Very high152 Ų15255.6 Ų55.658%0.57629%0.288SS*.THydrogen-bonded Turntrans-92.5-14.9176.8-64.599.9000113.2L25 F28 R29 F68 Y72L25-W70 HydrophobicContact CD1-CH2 3.79Å; L25-W70 HydrophobicContact CD1-CZ2 3.78Å; F28-W70 HydrophobicContact CB-CH2 4.12Å; F28-W70 HydrophobicContact CB-CZ3 4.33Å; R29-W70 HydrophobicContact CB-CE3 4.28Å; R29-W70 HydrophobicContact CB-CH2 4.32Å; R29-W70 HydrophobicContact CB-CZ3 3.66Å; R29-W70 HydrophobicContact CG-CE3 4.22Å; R29-W70 HydrophobicContact CG-CZ3 4.1Å; F68-W70 PolarHBondContact O-N 3.16Å; W70-Y72 PolarHBondContact O-N 2.95Å; W70-Y72 VanDerWaalsContact O-N 3.1Å
71D92.1Very high94.4Very high140 Ų14055 Ų5575%0.74929%0.286SS*.  trans-89.645.1-178.5-58.3-46.2000110.8F68 Q76F68-D71 PolarHBondContact O-N 2.8Å; D71-Q76 PolarHBondContact O-NE2 3Å
72Y94.2Very high94.4Very high77 Ų7757.2 Ų57.230%0.30230%0.297SS..  trans-76.8144.2174.571.8-91.5000110R29 Y64 W70R29-Y72 HydrophobicContact CG-CD1 4.07Å; R29-Y72 HydrophobicContact CG-CE1 3.69Å; R29-Y72 WeakPolarHBondContact O-CE1 3.18Å; R29-Y72 VanDerWaalsContact O-CZ 3.27Å; R29-Y72 PolarHBondContact O-OH 3.29Å; Y64-Y72 AromaticContact CD2-CD2 3.24Å; Y64-Y72 HydrophobicContact CD2-CD2 3.24Å; Y64-Y72 HydrophobicContact CD2-CE2 4.05Å; Y64-Y72 AromaticContact CD2-CG 3.8Å; Y64-Y72 HydrophobicContact CD2-CG 3.8Å; Y64-Y72 AromaticContact CE2-CD2 3.53Å; Y64-Y72 HydrophobicContact CE2-CD2 3.53Å; Y64-Y72 HydrophobicContact CE2-CE2 4.13Å; Y64-Y72 HydrophobicContact CE2-CG 4.47Å; Y64-Y72 AromaticContact CG-CD2 3.98Å; Y64-Y72 HydrophobicContact CG-CD2 3.98Å; Y64-Y72 HydrophobicContact CG-CG 4.14Å; W70-Y72 PolarHBondContact O-N 2.95Å; W70-Y72 VanDerWaalsContact O-N 3.1Å
73E94.5Very high94.4Very high61 Ų6162.1 Ų62.129%0.28531%0.313SS..  trans-149.4165.5-175.971.174.6-139.600113.4Y64 S75 Q76Y64-E73 WeakPolarHBondContact CE1-O 3.36Å; Y64-E73 VanDerWaalsContact CZ-O 3.24Å; Y64-E73 PolarHBondContact OH-O 3.48Å; E73-S75 PolarHBondContact O-N 3.26Å; E73-S75 WeakPolarHBondContact OE1-CA 3.47Å; E73-S75 VanDerWaalsContact OE1-CB 3.29Å; E73-S75 WeakPolarHBondContact OE1-CB 3.16Å; E73-S75 PolarHBondContact OE1-N 3.48Å; E73-S75 PolarHBondContact OE1-OG 3.02Å; E73-S75 WeakPolarHBondContact OE2-CB 3.38Å; E73-S75 PolarHBondContact OE2-N 2.94Å; E73-S75 PolarHBondContact OE2-OG 3.19Å; E73-Q76 HydrophobicContact CG-CG 4.17Å; E73-Q76 WeakPolarHBondContact O-CB 3.22Å; E73-Q76 PolarHBondContact O-N 2.88Å; E73-Q76 WeakPolarHBondContact OE1-CG 3.32Å; E73-Q76 PolarHBondContact OE1-N 2.89Å
74G95.7Very high94.5Very high48 Ų4860.2 Ų60.250%0.49530%0.303SS..G310 helixtrans-59.6-39.7-170.300000114.8Y64 Q76Y64-G74 WeakPolarHBondContact OH-CA 3.29Å; G74-Q76 VanDerWaalsContact C-N 3.27Å; G74-Q76 PolarHBondContact O-N 2.98Å
75S96.4Very high94.5Very high40 Ų4059.8 Ų59.828%0.2830%0.303SS..G310 helixtrans-79.40.5-17778.10000114.8E73 V77 H107 N110E73-S75 PolarHBondContact O-N 3.26Å; E73-S75 WeakPolarHBondContact OE1-CA 3.47Å; E73-S75 VanDerWaalsContact OE1-CB 3.29Å; E73-S75 WeakPolarHBondContact OE1-CB 3.16Å; E73-S75 PolarHBondContact OE1-N 3.48Å; E73-S75 PolarHBondContact OE1-OG 3.02Å; E73-S75 WeakPolarHBondContact OE2-CB 3.38Å; E73-S75 PolarHBondContact OE2-N 2.94Å; E73-S75 PolarHBondContact OE2-OG 3.19Å; S75-V77 PolarHBondContact O-N 3.23Å; S75-H107 PolarHBondContact O-CE1 3.48Å; S75-H107 PolarHBondContact O-NE2 2.96Å; S75-N110 WeakPolarHBondContact OG-CB 3.4Å; S75-N110 PolarHBondContact OG-N 3.37Å
76Q96.8Very high94.6Very high4 Ų463.6 Ų63.62%0.01932%0.319CS..G310 helixtrans-76.2-4.5170.5-75.6162.6-2.300112.8N46 Y64 F68 D71 E73 G74 E109N46-Q76 PolarHBondContact ND2-O 3.21Å; Y64-Q76 HydrophobicContact CD1-CB 4.01Å; Y64-Q76 HydrophobicContact CE1-CB 3.89Å; F68-Q76 VanDerWaalsContact CD1-CD 3.43Å; F68-Q76 HydrophobicContact CD1-CG 4.04Å; F68-Q76 HydrophobicContact CD2-CG 4.34Å; F68-Q76 HydrophobicContact CE1-CB 4.47Å; F68-Q76 HydrophobicContact CE1-CG 3.69Å; F68-Q76 HydrophobicContact CE2-CB 4.04Å; F68-Q76 HydrophobicContact CE2-CG 4.04Å; F68-Q76 VanDerWaalsContact CG-CD 3.42Å; F68-Q76 HydrophobicContact CG-CG 4.34Å; F68-Q76 HydrophobicContact CZ-CB 3.97Å; F68-Q76 HydrophobicContact CZ-CG 3.69Å; D71-Q76 PolarHBondContact O-NE2 3Å; E73-Q76 HydrophobicContact CG-CG 4.17Å; E73-Q76 WeakPolarHBondContact O-CB 3.22Å; E73-Q76 PolarHBondContact O-N 2.88Å; E73-Q76 WeakPolarHBondContact OE1-CG 3.32Å; E73-Q76 PolarHBondContact OE1-N 2.89Å; G74-Q76 VanDerWaalsContact C-N 3.27Å; G74-Q76 PolarHBondContact O-N 2.98Å; Q76-E109 HydrophobicContact CG-CB 3.87Å; Q76-E109 WeakPolarHBondContact CG-OE2 3.16Å; Q76-E109 PolarHBondContact NE2-OE2 3.19Å
77V97.6Very high94.9Very high6 Ų661.2 Ų61.24%0.03630%0.3CS..SBendtrans-83.1118.2173.2177.20000108.5Y48 V62 Y64 S75 W81 H82 L85Y48-V77 HydrophobicContact CE1-CG1 4.14Å; V62-V77 HydrophobicContact CG1-CG2 4.21Å; Y64-V77 HydrophobicContact CE1-CG2 3.86Å; S75-V77 PolarHBondContact O-N 3.23Å; V77-W81 HydrophobicContact CG1-CB 4Å; V77-H82 HydrophobicContact CG1-CB 4.18Å; V77-L85 HydrophobicContact CG1-CD2 4.13Å; V77-L85 HydrophobicContact CG2-CD2 3.98Å
78P96.7Very high95.2Very high0 Ų059.7 Ų59.70%030%0.301CS..  trans-70.7157.6-179.433.8-38.6000111.7D42 F44 Y48 E80 W81 H82 H107D42-P78 HydrophobicContact CB-CG 3.94Å; D42-P78 WeakPolarHBondContact OD2-CD 3.47Å; F44-P78 HydrophobicContact CD2-CB 4.36Å; F44-P78 HydrophobicContact CD2-CG 4.24Å; F44-P78 HydrophobicContact CE2-CB 4Å; F44-P78 HydrophobicContact CE2-CG 4.36Å; Y48-P78 WeakPolarHBondContact OH-CD 3.42Å; P78-E80 VanDerWaalsContact C-N 3.26Å; P78-E80 WeakPolarHBondContact CB-OE1 3.24Å; P78-E80 WeakPolarHBondContact CB-OE2 3.28Å; P78-E80 VanDerWaalsContact CG-OE1 3.23Å; P78-E80 WeakPolarHBondContact CG-OE1 3.42Å; P78-E80 PolarHBondContact O-N 2.98Å; P78-E80 VanDerWaalsContact O-N 3.13Å; P78-W81 HydrophobicContact CG-CB 4.38Å; P78-W81 PolarHBondContact O-N 2.7Å; P78-H82 PolarHBondContact O-N 3.33Å; P78-H107 HydrophobicContact CB-CB 4.05Å
79P95.7Very high95.7Very high81 Ų8159.7 Ų59.753%0.52630%0.303SS..Hα-helixtrans-57.7-34.2-169.2-26.535.4000114.6W81 H82 R83P79-W81 PolarHBondContact O-N 3.48Å; P79-H82 PolarHBondContact O-N 2.95Å; P79-R83 PolarHBondContact O-N 3.11Å
80E94.8Very high96Very high53 Ų5364.3 Ų64.325%0.24832%0.32CS..Hα-helixtrans-63.6-41.417967.1-80.4-173.900111.9P78 P93 P98P78-E80 VanDerWaalsContact C-N 3.26Å; P78-E80 WeakPolarHBondContact CB-OE1 3.24Å; P78-E80 WeakPolarHBondContact CB-OE2 3.28Å; P78-E80 VanDerWaalsContact CG-OE1 3.23Å; P78-E80 WeakPolarHBondContact CG-OE1 3.42Å; P78-E80 PolarHBondContact O-N 2.98Å; P78-E80 VanDerWaalsContact O-N 3.13Å; E80-P93 HydrophobicContact CB-CB 4.12Å; E80-P93 HydrophobicContact CB-CG 3.8Å; E80-P93 HydrophobicContact CG-CB 4Å; E80-P93 HydrophobicContact CG-CG 3.84Å; E80-P93 WeakPolarHBondContact O-CG 3.24Å; E80-P98 HydrophobicContact CB-CB 4.5Å; E80-P98 HydrophobicContact CB-CG 3.83Å
81W97.6Very high96.2Very high7 Ų761.9 Ų61.93%0.02732%0.315CS..Hα-helixtrans-81.5-27.7177.5-76.8100.1000112.5V39 Y48 V77 P78 P79 R83 W84 L85 N92 P93 V94V39-W81 HydrophobicContact CG1-CH2 4.16Å; V39-W81 HydrophobicContact CG1-CZ3 4.06Å; Y48-W81 VanDerWaalsContact CB-CZ3 3.5Å; Y48-W81 HydrophobicContact CD1-CB 4.31Å; Y48-W81 HydrophobicContact CD1-CD2 4.08Å; Y48-W81 AromaticContact CD1-CE3 3.66Å; Y48-W81 HydrophobicContact CD1-CE3 3.66Å; Y48-W81 HydrophobicContact CD1-CG 4.38Å; Y48-W81 HydrophobicContact CD1-CZ3 4.34Å; Y48-W81 AromaticContact CD2-CD2 3.32Å; Y48-W81 HydrophobicContact CD2-CD2 3.32Å; Y48-W81 AromaticContact CD2-CE2 3.58Å; Y48-W81 AromaticContact CD2-CE3 3.41Å; Y48-W81 HydrophobicContact CD2-CE3 3.41Å; Y48-W81 VanDerWaalsContact CD2-CE3 3.41Å; Y48-W81 AromaticContact CD2-CG 3.87Å; Y48-W81 HydrophobicContact CD2-CG 3.87Å; Y48-W81 HydrophobicContact CD2-CH2 4.01Å; Y48-W81 AromaticContact CD2-CZ2 3.92Å; Y48-W81 HydrophobicContact CD2-CZ2 3.92Å; Y48-W81 AromaticContact CD2-CZ3 3.76Å; Y48-W81 HydrophobicContact CD2-CZ3 3.76Å; Y48-W81 HydrophobicContact CE1-CB 3.61Å; Y48-W81 HydrophobicContact CE1-CD2 4.12Å; Y48-W81 HydrophobicContact CE1-CE3 4.13Å; Y48-W81 AromaticContact CE1-CG 3.94Å; Y48-W81 HydrophobicContact CE1-CG 3.94Å; Y48-W81 HydrophobicContact CE2-CB 3.95Å; Y48-W81 AromaticContact CE2-CD1 3.69Å; Y48-W81 AromaticContact CE2-CD2 3.39Å; Y48-W81 HydrophobicContact CE2-CD2 3.39Å; Y48-W81 AromaticContact CE2-CE2 3.71Å; Y48-W81 AromaticContact CE2-CE3 3.92Å; Y48-W81 HydrophobicContact CE2-CE3 3.92Å; Y48-W81 AromaticContact CE2-CG 3.39Å; Y48-W81 HydrophobicContact CE2-CG 3.39Å; Y48-W81 HydrophobicContact CE2-CZ2 4.45Å; Y48-W81 AromaticContact CE2-NE1 3.85Å; Y48-W81 AromaticContact CG-CD2 3.7Å; Y48-W81 HydrophobicContact CG-CD2 3.7Å; Y48-W81 AromaticContact CG-CE3 3.27Å; Y48-W81 HydrophobicContact CG-CE3 3.27Å; Y48-W81 HydrophobicContact CG-CG 4.35Å; Y48-W81 HydrophobicContact CG-CH2 4.25Å; Y48-W81 AromaticContact CG-CZ3 3.59Å; Y48-W81 HydrophobicContact CG-CZ3 3.59Å; Y48-W81 VanDerWaalsContact CZ-CB 3.41Å; Y48-W81 AromaticContact CZ-CD1 3.98Å; Y48-W81 AromaticContact CZ-CD2 3.8Å; Y48-W81 AromaticContact CZ-CG 3.42Å; Y48-W81 VanDerWaalsContact CZ-CG 3.42Å; V77-W81 HydrophobicContact CG1-CB 4Å; P78-W81 HydrophobicContact CG-CB 4.38Å; P78-W81 PolarHBondContact O-N 2.7Å; P79-W81 PolarHBondContact O-N 3.48Å; W81-R83 VanDerWaalsContact C-N 3.3Å; W81-R83 PolarHBondContact O-N 3.07Å; W81-W84 AromaticContact CE3-CE3 3.96Å; W81-W84 HydrophobicContact CE3-CE3 3.96Å; W81-W84 HydrophobicContact CZ3-CD2 4.44Å; W81-W84 HydrophobicContact CZ3-CE3 4.05Å; W81-W84 HydrophobicContact CZ3-CZ3 4.4Å; W81-W84 PolarHBondContact O-N 3.39Å; W81-L85 WeakPolarHBondContact O-CB 3.1Å; W81-L85 PolarHBondContact O-N 3.5Å; W81-N92 HydrophobicContact CH2-CB 4.41Å; W81-N92 HydrophobicContact CZ3-CB 4.09Å; W81-P93 HydrophobicContact CD2-CG 3.79Å; W81-P93 HydrophobicContact CE3-CG 4.21Å; W81-P93 HydrophobicContact CG-CG 3.98Å; W81-P93 HydrophobicContact CZ2-CB 4.49Å; W81-P93 HydrophobicContact CZ2-CG 4.4Å; W81-V94 HydrophobicContact CH2-CG2 3.9Å; W81-V94 HydrophobicContact CZ2-CG2 3.84Å
82H97.5Very high96.3Very high71 Ų7156.7 Ų56.733%0.32929%0.287SS..Hα-helixtrans-56.5-42.7178.2-171.7-74.4000111.8V77 P78 P79 W84 L85 H86V77-H82 HydrophobicContact CG1-CB 4.18Å; P78-H82 PolarHBondContact O-N 3.33Å; P79-H82 PolarHBondContact O-N 2.95Å; H82-W84 PolarHBondContact O-N 3.17Å; H82-L85 PolarHBondContact O-N 2.86Å; H82-H86 AromaticContact CD2-CD2 3.69Å; H82-H86 AromaticContact CD2-NE2 3.79Å; H82-H86 AromaticContact CE1-CD2 3.4Å; H82-H86 PolarHBondContact CE1-CD2 3.1Å; H82-H86 VanDerWaalsContact CE1-CD2 3.4Å; H82-H86 AromaticContact CE1-CG 3.82Å; H82-H86 AromaticContact CE1-NE2 3.82Å; H82-H86 AromaticContact CG-CD2 3.73Å; H82-H86 AromaticContact ND1-CD2 3.55Å; H82-H86 AromaticContact NE2-CD2 3.5Å; H82-H86 AromaticContact NE2-NE2 3.48Å; H82-H86 PolarHBondContact NE2-NE2 2.9Å; H82-H86 WeakPolarHBondContact O-CB 3.41Å; H82-H86 PolarHBondContact O-CD2 2.87Å; H82-H86 VanDerWaalsContact O-CD2 3.24Å; H82-H86 PolarHBondContact O-N 3.13Å
83R96.8Very high96.3Very high123 Ų12353.9 Ų53.946%0.46428%0.278SS..Hα-helixtrans-59-45.8178.3-69.4178.962-138.3-2112.6P79 W81 Y87 M88 T89P79-R83 PolarHBondContact O-N 3.11Å; W81-R83 VanDerWaalsContact C-N 3.3Å; W81-R83 PolarHBondContact O-N 3.07Å; R83-Y87 PolarHBondContact O-N 2.93Å; R83-M88 HydrophobicContact CB-CB 4.27Å; R83-M88 HydrophobicContact CB-SD 4.44Å; R83-M88 HydrophobicContact CG-SD 4.14Å; R83-M88 WeakPolarHBondContact O-CB 3.12Å; R83-M88 PolarHBondContact O-N 2.97Å; R83-T89 HydrophobicContact CB-CG2 3.97Å
84W97.5Very high96.4Very high2 Ų255.5 Ų55.51%0.00829%0.292CS..Hα-helixtrans-72-43.5-178.717780.4000112V39 Y48 E50 R60 W81 H82 H86 Y87 N92V39-W84 HydrophobicContact CB-CH2 4.16Å; V39-W84 HydrophobicContact CB-CZ2 4.26Å; V39-W84 HydrophobicContact CG1-CH2 4.31Å; V39-W84 HydrophobicContact CG1-CZ2 4.01Å; V39-W84 HydrophobicContact CG2-CH2 3.8Å; V39-W84 HydrophobicContact CG2-CZ2 3.78Å; Y48-W84 HydrophobicContact CD1-CE3 4.49Å; Y48-W84 HydrophobicContact CD1-CZ3 4.28Å; Y48-W84 HydrophobicContact CG-CZ3 4.45Å; E50-W84 HydrophobicContact CB-CH2 4.22Å; E50-W84 HydrophobicContact CB-CZ2 4.08Å; E50-W84 HydrophobicContact CG-CZ2 4.49Å; R60-W84 HydrophobicContact CB-CH2 3.94Å; R60-W84 HydrophobicContact CB-CZ2 4.4Å; R60-W84 HydrophobicContact CB-CZ3 4.13Å; R60-W84 WeakPolarHBondContact CD-O 3.06Å; R60-W84 HydrophobicContact CG-CH2 3.79Å; R60-W84 HydrophobicContact CG-CZ2 3.75Å; R60-W84 HydrophobicContact CG-CZ3 4.34Å; R60-W84 PolarHBondContact NH1-O 2.94Å; W81-W84 AromaticContact CE3-CE3 3.96Å; W81-W84 HydrophobicContact CE3-CE3 3.96Å; W81-W84 HydrophobicContact CZ3-CD2 4.44Å; W81-W84 HydrophobicContact CZ3-CE3 4.05Å; W81-W84 HydrophobicContact CZ3-CZ3 4.4Å; W81-W84 PolarHBondContact O-N 3.39Å; H82-W84 PolarHBondContact O-N 3.17Å; W84-H86 VanDerWaalsContact C-N 3.28Å; W84-H86 PolarHBondContact O-N 3.06Å; W84-Y87 PolarHBondContact O-N 2.94Å; W84-N92 HydrophobicContact CB-CB 4.48Å; W84-N92 HydrophobicContact CD2-CB 4.27Å; W84-N92 HydrophobicContact CG-CB 3.9Å
85L97.9Very high96.3Very high24 Ų2457 Ų5713%0.12630%0.295CS..Hα-helixtrans-63.1-35.8-179.9-174.364.5000111.9R60 V62 V77 W81 H82 Y87R60-L85 HydrophobicContact CB-CD1 4.43Å; V62-L85 HydrophobicContact CB-CD2 4.37Å; V62-L85 HydrophobicContact CG1-CD2 4.08Å; V77-L85 HydrophobicContact CG1-CD2 4.13Å; V77-L85 HydrophobicContact CG2-CD2 3.98Å; W81-L85 WeakPolarHBondContact O-CB 3.1Å; W81-L85 PolarHBondContact O-N 3.5Å; H82-L85 PolarHBondContact O-N 2.86Å; L85-Y87 WeakPolarHBondContact O-CE2 3.22Å
86H97.7Very high96.3Very high102 Ų10259 Ų5947%0.47230%0.303SS..THydrogen-bonded Turntrans-93.618.6179.3-71.5-88.9000114.3H82 W84 M88H82-H86 AromaticContact CD2-CD2 3.69Å; H82-H86 AromaticContact CD2-NE2 3.79Å; H82-H86 AromaticContact CE1-CD2 3.4Å; H82-H86 PolarHBondContact CE1-CD2 3.1Å; H82-H86 VanDerWaalsContact CE1-CD2 3.4Å; H82-H86 AromaticContact CE1-CG 3.82Å; H82-H86 AromaticContact CE1-NE2 3.82Å; H82-H86 AromaticContact CG-CD2 3.73Å; H82-H86 AromaticContact ND1-CD2 3.55Å; H82-H86 AromaticContact NE2-CD2 3.5Å; H82-H86 AromaticContact NE2-NE2 3.48Å; H82-H86 PolarHBondContact NE2-NE2 2.9Å; H82-H86 WeakPolarHBondContact O-CB 3.41Å; H82-H86 PolarHBondContact O-CD2 2.87Å; H82-H86 VanDerWaalsContact O-CD2 3.24Å; H82-H86 PolarHBondContact O-N 3.13Å; W84-H86 VanDerWaalsContact C-N 3.28Å; W84-H86 PolarHBondContact O-N 3.06Å; H86-M88 HydrophobicContact CB-CE 4.28Å; H86-M88 HydrophobicContact CB-CG 4.45Å; H86-M88 PolarHBondContact O-N 2.66Å; H86-M88 VanDerWaalsContact O-N 3.13Å
87Y97Very high96.2Very high81 Ų8162.9 Ų62.932%0.31833%0.328SS..THydrogen-bonded Turntrans57.128.1175.4-52-93000114.5V56 G57 N59 R60 R83 W84 L85V56-Y87 HydrophobicContact CG1-CD1 4.42Å; V56-Y87 HydrophobicContact CG1-CE1 4.16Å; G57-Y87 WeakPolarHBondContact CA-OH 3.35Å; G57-Y87 PolarHBondContact N-OH 3.41Å; G57-Y87 VanDerWaalsContact N-OH 3.17Å; N59-Y87 WeakPolarHBondContact OD1-CE1 3.43Å; N59-Y87 PolarHBondContact OD1-OH 3.01Å; R60-Y87 HydrophobicContact CG-CE1 4.07Å; R60-Y87 PolarHBondContact N-OH 3.39Å; R83-Y87 PolarHBondContact O-N 2.93Å; W84-Y87 PolarHBondContact O-N 2.94Å; L85-Y87 WeakPolarHBondContact O-CE2 3.22Å
88M97Very high95.9Very high122 Ų12265.7 Ų65.760%0.60135%0.347SS*.SBendtrans-76.9-18172-56.7-179.1178.500111.9R83 H86R83-M88 HydrophobicContact CB-CB 4.27Å; R83-M88 HydrophobicContact CB-SD 4.44Å; R83-M88 HydrophobicContact CG-SD 4.14Å; R83-M88 WeakPolarHBondContact O-CB 3.12Å; R83-M88 PolarHBondContact O-N 2.97Å; H86-M88 HydrophobicContact CB-CE 4.28Å; H86-M88 HydrophobicContact CB-CG 4.45Å; H86-M88 PolarHBondContact O-N 2.66Å; H86-M88 VanDerWaalsContact O-N 3.13Å
89T95.8Very high95.8Very high25 Ų2570.2 Ų70.215%0.15337%0.374CS..  trans-156.7155.4179.4-179.90000109.7R60 R83 E91R60-T89 PolarHBondContact NH1-O 2.8Å; R83-T89 HydrophobicContact CB-CG2 3.97Å; T89-E91 WeakPolarHBondContact CG2-O 3.02Å; T89-E91 PolarHBondContact OG1-N 2.64Å; T89-E91 VanDerWaalsContact OG1-N 3.12Å
90D95.3Very high95.7Very high131 Ų13172 Ų7270%0.70138%0.383SS*.SBendtrans-87.2-19.8169.8-70.3-36000112.7R60R60-D90 IonicContact CZ-OD1 2.98Å; R60-D90 IonicContact NH2-OD1 2.69Å; R60-D90 PolarHBondContact NH2-OD1 3.08Å
91E95.4Very high95.7Very high102 Ų10274.9 Ų74.948%0.47739%0.393SS..  trans-78.5132.1176.8-59.8178.9162.300110.6T89 N96T89-E91 WeakPolarHBondContact CG2-O 3.02Å; T89-E91 PolarHBondContact OG1-N 2.64Å; T89-E91 VanDerWaalsContact OG1-N 3.12Å; E91-N96 HydrophobicContact CB-CB 4.03Å; E91-N96 WeakPolarHBondContact OE2-CB 3.42Å; E91-N96 PolarHBondContact OE2-ND2 3.02Å
92N94.7Very high95.6Very high30 Ų3084.8 Ų84.816%0.1644%0.436CS..  trans-96.1164.9174.163.960.5000110.9V39 W81 W84 V94 S95 N96V39-N92 HydrophobicContact CG1-CB 3.94Å; V39-N92 VanDerWaalsContact CG1-ND2 3.32Å; V39-N92 WeakPolarHBondContact CG1-ND2 3.35Å; W81-N92 HydrophobicContact CH2-CB 4.41Å; W81-N92 HydrophobicContact CZ3-CB 4.09Å; W84-N92 HydrophobicContact CB-CB 4.48Å; W84-N92 HydrophobicContact CD2-CB 4.27Å; W84-N92 HydrophobicContact CG-CB 3.9Å; N92-V94 PolarHBondContact O-N 2.79Å; N92-V94 VanDerWaalsContact O-N 3.1Å; N92-V94 WeakPolarHBondContact OD1-CA 3.46Å; N92-V94 VanDerWaalsContact OD1-CB 3.22Å; N92-V94 WeakPolarHBondContact OD1-CB 3.29Å; N92-V94 PolarHBondContact OD1-N 2.89Å; N92-S95 PolarHBondContact N-OG 3.32Å; N92-S95 VanDerWaalsContact N-OG 3.07Å; N92-S95 PolarHBondContact O-N 2.48Å; N92-S95 VanDerWaalsContact O-N 3.11Å; N92-S95 PolarHBondContact O-OG 2.8Å; N92-S95 PolarHBondContact OD1-N 3.07Å; N92-S95 PolarHBondContact OD1-OG 2.86Å; N92-N96 PolarHBondContact O-N 2.82Å
93P95Very high95.5Very high19 Ų1990 Ų9012%0.12345%0.453CS..THydrogen-bonded Turntrans-61.3-18.9179.8-26.937.7000115E80 W81 P97E80-P93 HydrophobicContact CB-CB 4.12Å; E80-P93 HydrophobicContact CB-CG 3.8Å; E80-P93 HydrophobicContact CG-CB 4Å; E80-P93 HydrophobicContact CG-CG 3.84Å; E80-P93 WeakPolarHBondContact O-CG 3.24Å; W81-P93 HydrophobicContact CD2-CG 3.79Å; W81-P93 HydrophobicContact CE3-CG 4.21Å; W81-P93 HydrophobicContact CG-CG 3.98Å; W81-P93 HydrophobicContact CZ2-CB 4.49Å; W81-P93 HydrophobicContact CZ2-CG 4.4Å; P93-P97 VanDerWaalsContact O-CA 3.29Å; P93-P97 WeakPolarHBondContact O-CA 3.45Å
94V95.1Very high95.4Very high95 Ų9589.6 Ų89.658%0.57645%0.452SS*.THydrogen-bonded Turntrans-78.3-41.5176.6-1730000110.3W81 N92W81-V94 HydrophobicContact CH2-CG2 3.9Å; W81-V94 HydrophobicContact CZ2-CG2 3.84Å; N92-V94 PolarHBondContact O-N 2.79Å; N92-V94 VanDerWaalsContact O-N 3.1Å; N92-V94 WeakPolarHBondContact OD1-CA 3.46Å; N92-V94 VanDerWaalsContact OD1-CB 3.22Å; N92-V94 WeakPolarHBondContact OD1-CB 3.29Å; N92-V94 PolarHBondContact OD1-N 2.89Å
95S94.7Very high95.1Very high79 Ų7993.9 Ų93.955%0.55249%0.488SS*.THydrogen-bonded Turntrans-79-36.4177.851.20000113.5N92N92-S95 PolarHBondContact N-OG 3.32Å; N92-S95 VanDerWaalsContact N-OG 3.07Å; N92-S95 PolarHBondContact O-N 2.48Å; N92-S95 VanDerWaalsContact O-N 3.11Å; N92-S95 PolarHBondContact O-OG 2.8Å; N92-S95 PolarHBondContact OD1-N 3.07Å; N92-S95 PolarHBondContact OD1-OG 2.86Å
96N95.3Very high94.9Very high82 Ų82101.6 Ų101.644%0.43952%0.523SS..SBendtrans-136.486.7178.5-172.119.5000109.6E91 N92E91-N96 HydrophobicContact CB-CB 4.03Å; E91-N96 WeakPolarHBondContact OE2-CB 3.42Å; E91-N96 PolarHBondContact OE2-ND2 3.02Å; N92-N96 PolarHBondContact O-N 2.82Å
97P94.9Very high94.8Very high86 Ų8698.9 Ų98.956%0.55851%0.511SS*.PPolyproline II helixtrans-62.2142.1-178.8-22.233.1000112.4P93P93-P97 VanDerWaalsContact O-CA 3.29Å; P93-P97 WeakPolarHBondContact O-CA 3.45Å
98P92.3Very high94.6Very high65 Ų6598.9 Ų98.942%0.42252%0.522SS..PPolyproline II helixtrans-67.7149.217731.5-38000111.6E80 V100E80-P98 HydrophobicContact CB-CB 4.5Å; E80-P98 HydrophobicContact CB-CG 3.83Å; P98-V100 PolarHBondContact O-N 2.92Å
99T94.3Very high94.4Very high94 Ų9496.5 Ų96.558%0.57751%0.51SS*.PPolyproline II helixtrans-68.5122.3168.4-49.10000109.9Y101 Y104T99-Y101 HydrophobicContact CG2-CD2 4.42Å; T99-Y101 HydrophobicContact CG2-CE1 4.17Å; T99-Y101 HydrophobicContact CG2-CE2 3.82Å; T99-Y104 WeakPolarHBondContact O-CE2 3.37Å
100V92.4Very high94.4Very high118 Ų118100 Ų10072%0.71553%0.528SS*.PPolyproline II helixtrans-95.1123.4178.2-177.60000109.5P98P98-V100 PolarHBondContact O-N 2.92Å
101Y95.1Very high94.4Very high115 Ų11595.8 Ų95.845%0.45151%0.505SS..  trans-106152175.3-60.9-88.8000111.2T99 W103 Y104T99-Y101 HydrophobicContact CG2-CD2 4.42Å; T99-Y101 HydrophobicContact CG2-CE1 4.17Å; T99-Y101 HydrophobicContact CG2-CE2 3.82Å; Y101-W103 HydrophobicContact CD2-CZ2 4.35Å; Y101-W103 HydrophobicContact CG-CZ2 4.32Å; Y101-W103 AromaticContact CG-NE1 3.94Å; Y101-W103 PolarHBondContact O-N 2.98Å; Y101-Y104 HydrophobicContact CD2-CD1 4.33Å; Y101-Y104 AromaticContact CD2-CE1 3.62Å; Y101-Y104 HydrophobicContact CD2-CE1 3.62Å; Y101-Y104 AromaticContact CD2-CE2 3.91Å; Y101-Y104 HydrophobicContact CD2-CE2 3.91Å; Y101-Y104 AromaticContact CD2-CZ 3.39Å; Y101-Y104 WeakPolarHBondContact CD2-OH 3.41Å; Y101-Y104 HydrophobicContact CE2-CE1 4.49Å; Y101-Y104 HydrophobicContact CG-CE1 4.33Å; Y101-Y104 WeakPolarHBondContact O-CB 3.23Å; Y101-Y104 PolarHBondContact O-N 3.28Å
102K96.5Very high94.3Very high214 Ų21495.2 Ų95.293%0.9351%0.509SS*.THydrogen-bonded Turntrans-57.4-19.8-178.168.1176.4-178.1178.30115.7
103W95.5Very high94.1Very high181 Ų181102 Ų10269%0.68654%0.544SS*.THydrogen-bonded Turntrans-101.80.6-176.953.7-96.8000112.7Y101 A105Y101-W103 HydrophobicContact CD2-CZ2 4.35Å; Y101-W103 HydrophobicContact CG-CZ2 4.32Å; Y101-W103 AromaticContact CG-NE1 3.94Å; Y101-W103 PolarHBondContact O-N 2.98Å; W103-A105 PolarHBondContact O-N 3.14Å
104Y93.8Very high93.9Very high114 Ų114104.5 Ų104.545%0.44755%0.554SS.*PPolyproline II helixtrans-67.4123.8173.5-784.7000109.7T99 Y101T99-Y104 WeakPolarHBondContact O-CE2 3.37Å; Y101-Y104 HydrophobicContact CD2-CD1 4.33Å; Y101-Y104 AromaticContact CD2-CE1 3.62Å; Y101-Y104 HydrophobicContact CD2-CE1 3.62Å; Y101-Y104 AromaticContact CD2-CE2 3.91Å; Y101-Y104 HydrophobicContact CD2-CE2 3.91Å; Y101-Y104 AromaticContact CD2-CZ 3.39Å; Y101-Y104 WeakPolarHBondContact CD2-OH 3.41Å; Y101-Y104 HydrophobicContact CE2-CE1 4.49Å; Y101-Y104 HydrophobicContact CG-CE1 4.33Å; Y101-Y104 WeakPolarHBondContact O-CB 3.23Å; Y101-Y104 PolarHBondContact O-N 3.28Å
105A92.3Very high93.8Very high92 Ų92108.5 Ų108.576%0.7656%0.564SS**PPolyproline II helixtrans-73.4149.5167.500000109.7W103W103-A105 PolarHBondContact O-N 3.14Å
106E92.9Very high93.8Very high187 Ų187113.3 Ų113.387%0.87458%0.577SS**PPolyproline II helixtrans-61144.1166.1-67.1-169.4166.300109.7S108E106-S108 PolarHBondContact O-N 2.8Å
107H94.9Very high93.8Very high45 Ų45115.1 Ų115.121%0.20858%0.581CS.*PPolyproline II helixtrans-63.1131.8177.817263.3000110.7F44 S75 P78F44-H107 HydrophobicContact CE2-CB 4.01Å; F44-H107 AromaticContact CE2-CD2 3.58Å; F44-H107 HydrophobicContact CZ-CB 3.91Å; F44-H107 AromaticContact CZ-CD2 3.71Å; F44-H107 VanDerWaalsContact CZ-O 3.32Å; F44-H107 WeakPolarHBondContact CZ-O 3.5Å; S75-H107 PolarHBondContact O-CE1 3.48Å; S75-H107 PolarHBondContact O-NE2 2.96Å; P78-H107 HydrophobicContact CB-CB 4.05Å
108S93.2Very high93.8Very high80 Ų80115.6 Ų115.656%0.55957%0.574SS**  trans-121.4145.3167.467.50000110.3E106E106-S108 PolarHBondContact O-N 2.8Å
109E93.9Very high94Very high72 Ų72121.5 Ų121.534%0.33659%0.59SS.*  trans-65.7172.5170.969-164.915600111.7Q76 L111Q76-E109 HydrophobicContact CG-CB 3.87Å; Q76-E109 WeakPolarHBondContact CG-OE2 3.16Å; Q76-E109 PolarHBondContact NE2-OE2 3.19Å; E109-L111 HydrophobicContact CG-CD2 4.03Å; E109-L111 WeakPolarHBondContact O-CG 3.41Å; E109-L111 PolarHBondContact O-N 3.4Å
110N95.8Very high94Very high99 Ų99122.3 Ų122.353%0.52959%0.59SS.*  trans-71.6117.6-179.7179.514.1000111.6S75 T112S75-N110 WeakPolarHBondContact OG-CB 3.4Å; S75-N110 PolarHBondContact OG-N 3.37Å; N110-T112 VanDerWaalsContact OD1-CB 3.28Å; N110-T112 WeakPolarHBondContact OD1-CB 3.39Å; N110-T112 PolarHBondContact OD1-N 3.36Å; N110-T112 PolarHBondContact OD1-OG1 3.25Å
111L93.6Very high94.2Very high43 Ų43121.2 Ų121.223%0.22559%0.585CS.*  trans-99.115-176.8-49.2175.9000113.2E109 L113 E114 K117 K118E109-L111 HydrophobicContact CG-CD2 4.03Å; E109-L111 WeakPolarHBondContact O-CG 3.41Å; E109-L111 PolarHBondContact O-N 3.4Å; L111-L113 PolarHBondContact O-N 2.92Å; L111-L113 VanDerWaalsContact O-N 3.14Å; L111-E114 HydrophobicContact CB-CB 4.4Å; L111-E114 PolarHBondContact O-N 3.09Å; L111-K117 HydrophobicContact CB-CB 3.99Å; L111-K117 HydrophobicContact CD1-CB 3.66Å; L111-K117 HydrophobicContact CD1-CD 3.93Å; L111-K117 HydrophobicContact CD1-CG 4.48Å; L111-K117 HydrophobicContact CG-CB 4.31Å; L111-K118 WeakPolarHBondContact O-CA 3.37Å; L111-K118 WeakPolarHBondContact O-CB 3.21Å
112T94.2Very high94.3Very high90 Ų90124.3 Ų124.355%0.55260%0.597SS**THydrogen-bonded Turntrans-53.9-37.3-173.4-69.50000113.6N110 K118N110-T112 VanDerWaalsContact OD1-CB 3.28Å; N110-T112 WeakPolarHBondContact OD1-CB 3.39Å; N110-T112 PolarHBondContact OD1-N 3.36Å; N110-T112 PolarHBondContact OD1-OG1 3.25Å; T112-K118 WeakPolarHBondContact O-CB 3.4Å
113L89.5Confident94.4Very high173 Ų173118.3 Ų118.391%0.90658%0.582SS**THydrogen-bonded Turntrans-91.1-10.4-179.4-60.8-179.8000113.3L111 K115L111-L113 PolarHBondContact O-N 2.92Å; L111-L113 VanDerWaalsContact O-N 3.14Å; L113-K115 PolarHBondContact O-N 3.13Å
114E92.4Very high94.4Very high70 Ų70115.4 Ų115.433%0.32758%0.584SS.*  trans-79.9110.2178.6-168.7172.1-174.300109.7L111 E116 K117 K118L111-E114 HydrophobicContact CB-CB 4.4Å; L111-E114 PolarHBondContact O-N 3.09Å; E114-E116 PolarHBondContact O-N 2.98Å; E114-E116 VanDerWaalsContact O-N 3.09Å; E114-K117 HydrophobicContact CB-CB 4.31Å; E114-K117 HydrophobicContact CG-CB 4.16Å; E114-K117 HydrophobicContact CG-CG 4.14Å; E114-K117 PolarHBondContact O-N 2.69Å; E114-K117 VanDerWaalsContact O-N 3.13Å; E114-K117 VanDerWaalsContact OE1-CE 3.26Å; E114-K117 WeakPolarHBondContact OE1-CE 3.5Å; E114-K117 IonicContact OE1-NZ 3.85Å; E114-K117 PolarHBondContact OE1-NZ 3.35Å; E114-K117 WeakPolarHBondContact OE2-CD 3.22Å; E114-K117 WeakPolarHBondContact OE2-CG 3.32Å; E114-K117 IonicContact OE2-NZ 2.61Å; E114-K117 PolarHBondContact OE2-NZ 3.34Å; E114-K118 WeakPolarHBondContact O-CB 3.26Å; E114-K118 PolarHBondContact O-N 2.92Å
115K92.9Very high94.6Very high180 Ų180114.4 Ų114.478%0.78359%0.59SS**THydrogen-bonded Turntrans-52.7-37.9-172.2-173.3-179.6177.6-174.50113.4L113L113-K115 PolarHBondContact O-N 3.13Å
116E95Very high94.8Very high179 Ų179120.4 Ų120.484%0.83659%0.593SS**THydrogen-bonded Turntrans-88.1-23.3-175.2-62.2-177.817800113.6E114E114-E116 PolarHBondContact O-N 2.98Å; E114-E116 VanDerWaalsContact O-N 3.09Å
117K94.3Very high95Very high121 Ų121116.9 Ų116.953%0.52659%0.586SS.*THydrogen-bonded Turntrans-114.4-9.3-172.5-55.3-162.5-163.31170115.2L111 E114L111-K117 HydrophobicContact CB-CB 3.99Å; L111-K117 HydrophobicContact CD1-CB 3.66Å; L111-K117 HydrophobicContact CD1-CD 3.93Å; L111-K117 HydrophobicContact CD1-CG 4.48Å; L111-K117 HydrophobicContact CG-CB 4.31Å; E114-K117 HydrophobicContact CB-CB 4.31Å; E114-K117 HydrophobicContact CG-CB 4.16Å; E114-K117 HydrophobicContact CG-CG 4.14Å; E114-K117 PolarHBondContact O-N 2.69Å; E114-K117 VanDerWaalsContact O-N 3.13Å; E114-K117 VanDerWaalsContact OE1-CE 3.26Å; E114-K117 WeakPolarHBondContact OE1-CE 3.5Å; E114-K117 IonicContact OE1-NZ 3.85Å; E114-K117 PolarHBondContact OE1-NZ 3.35Å; E114-K117 WeakPolarHBondContact OE2-CD 3.22Å; E114-K117 WeakPolarHBondContact OE2-CG 3.32Å; E114-K117 IonicContact OE2-NZ 2.61Å; E114-K117 PolarHBondContact OE2-NZ 3.34Å
118K94.9Very high95.1Very high95 Ų95124.3 Ų124.341%0.41362%0.618SS.*SBendtrans-59.4148.6175.868.7-178.8-178.5177.10111.5L111 T112 E114 I120L111-K118 WeakPolarHBondContact O-CA 3.37Å; L111-K118 WeakPolarHBondContact O-CB 3.21Å; T112-K118 WeakPolarHBondContact O-CB 3.4Å; E114-K118 WeakPolarHBondContact O-CB 3.26Å; E114-K118 PolarHBondContact O-N 2.92Å; K118-I120 HydrophobicContact CG-CG1 4.35Å; K118-I120 PolarHBondContact O-N 3.36Å
119Y95.8Very high95.3Very high190 Ų190127.4 Ų127.475%0.74563%0.627SS**  trans-65.7127.4174176.1-108.2000110.9P121Y119-P121 HydrophobicContact CE1-CB 3.97Å
120I95.4Very high95.3Very high111 Ų111132.9 Ų132.957%0.56965%0.652SS**  trans-119.1115.2173.3-59176.1000107.2K118K118-I120 HydrophobicContact CG-CG1 4.35Å; K118-I120 PolarHBondContact O-N 3.36Å
121P96.7Very high95.3Very high94 Ų94133.3 Ų133.361%0.6166%0.66SS**  trans-69.1145.9177.929.7-34.4000110.3Y119Y119-P121 HydrophobicContact CE1-CB 3.97Å
122Y96.8Very high95.4Very high180 Ų180141 Ų14171%0.70669%0.687SS**  trans-142.3161.2173.159-87.5000109.4T124Y122-T124 HydrophobicContact CD2-CG2 4.34Å; Y122-T124 HydrophobicContact CE2-CG2 3.88Å; Y122-T124 PolarHBondContact O-N 3.4Å
123S97.4Very high95.5Very high88 Ų88144.8 Ų144.862%0.61570%0.698SS**  trans-68.1115.7172.5-177.90000109T125S123-T125 PolarHBondContact O-N 3.19Å; S123-T125 PolarHBondContact OG-N 3.02Å; S123-T125 PolarHBondContact OG-O 2.99Å; S123-T125 PolarHBondContact OG-OG1 3.33Å
124T97.6Very high95.8Very high121 Ų121140.8 Ų140.874%0.74268%0.682SS**  trans-79.32.1172.956.10000112.3Y122Y122-T124 HydrophobicContact CD2-CG2 4.34Å; Y122-T124 HydrophobicContact CE2-CG2 3.88Å; Y122-T124 PolarHBondContact O-N 3.4Å
125T97.4Very high95.8Very high92 Ų92142.8 Ų142.856%0.56470%0.702SS**SBendtrans-99.7140176.4690000111.2S123S123-T125 PolarHBondContact O-N 3.19Å; S123-T125 PolarHBondContact OG-N 3.02Å; S123-T125 PolarHBondContact OG-O 2.99Å; S123-T125 PolarHBondContact OG-OG1 3.33Å
126R96.1Very high95.7Very high219 Ų219147.6 Ų147.683%0.82672%0.723SS**PPolyproline II helixtrans-69.1154.5167.765.6-176.3-178.2-163.22.4111.1K128R126-K128 PolarHBondContact O-N 3.43Å
127P96.4Very high95.7Very high113 Ų113146.1 Ų146.173%0.73472%0.717SS**PPolyproline II helixtrans-50.6136.9167.8-25.634.8000111.1
128K96.9Very high95.8Very high200 Ų200147.4 Ų147.487%0.8773%0.727SS**SBendtrans-87.1-23.1-178.9-66.2-176.8-179.9178.90113.2R126R126-K128 PolarHBondContact O-N 3.43Å
129I97.2Very high95.8Very high146 Ų146150.3 Ų150.375%0.74974%0.744SS**SBendtrans-117.9124.8-177.3-57.8175000106.6
130E95.3Very high95.8Very high186 Ų186147.9 Ų147.987%0.86974%0.744SS**PPolyproline II helixtrans-89.4118175.8-66.5-179.617700108.9
131P95.6Very high95.8Very high108 Ų108150.3 Ų150.370%0.70176%0.755SS**PPolyproline II helixtrans-73148.3178.330.6-33.6000110.7E133P131-E133 PolarHBondContact O-N 3.5Å
132W96.5Very high95.8Very high204 Ų204154 Ų15477%0.77377%0.765SS**PPolyproline II helixtrans-68.9129.6170.5172.473.6000110.6P134W132-P134 HydrophobicContact CE3-CB 4.33Å; W132-P134 HydrophobicContact CH2-CB 3.47Å; W132-P134 VanDerWaalsContact CH2-CB 3.47Å; W132-P134 HydrophobicContact CZ2-CB 4.05Å; W132-P134 HydrophobicContact CZ3-CB 3.62Å; W132-P134 HydrophobicContact CZ3-CG 4.3Å
133E96.2Very high95.7Very high170 Ų170152.1 Ų152.179%0.79477%0.769SS**PPolyproline II helixtrans-96.2117173.6-65.9-173.5174.100110.2P131P131-E133 PolarHBondContact O-N 3.5Å
134P94.8Very high95.6Very high89 Ų89157.1 Ų157.158%0.57878%0.781SS**PPolyproline II helixtrans-67.7145.8-178.823.7-31.4000112.8W132W132-P134 HydrophobicContact CE3-CB 4.33Å; W132-P134 HydrophobicContact CH2-CB 3.47Å; W132-P134 VanDerWaalsContact CH2-CB 3.47Å; W132-P134 HydrophobicContact CZ2-CB 4.05Å; W132-P134 HydrophobicContact CZ3-CB 3.62Å; W132-P134 HydrophobicContact CZ3-CG 4.3Å
135P93.6Very high95.4Very high112 Ų112160.1 Ų160.173%0.72778%0.784SS**PPolyproline II helixtrans-64.6149.1172.127.9-32.9000111.4
136K89Confident95.2Very high282 Ų282166.3 Ų166.3100%1.22680%0.804SS**  trans-68.70177.2-71.3-175.2179.7179.10112.9

Retrieved 136 of 136 residues in 269.3 ms (Link to these results)

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