A0A077ZI58_TRITR Loading...

Cyanate hydratase

Catalyzes the reaction of cyanate with bicarbonate to produce ammonia and carbon dioxide.

AlphaFold DB , UniProt , Accession A0A077ZI58, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 156 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
1M78.2Confident95.3Very high113 Ų11383.2 Ų83.256%0.55743%0.425SS*.  0138.90178.5152.7-76.800108.6Q3 L73 Q76 M77M1-Q3 HydrophobicContact CG-CB 4.06Å; M1-Q3 HydrophobicContact CG-CG 4.3Å; M1-Q3 HydrophobicContact SD-CB 4.43Å; M1-L73 HydrophobicContact CE-CD1 3.56Å; M1-L73 HydrophobicContact SD-CD1 4.08Å; M1-Q76 HydrophobicContact CB-CB 4.36Å; M1-Q76 HydrophobicContact CE-CB 4.2Å; M1-Q76 HydrophobicContact SD-CB 3.54Å; M1-Q76 VanDerWaalsContact SD-CB 3.54Å; M1-M77 HydrophobicContact SD-CG 4.25Å
2I88Confident95.5Very high154 Ų15480.3 Ų80.379%0.7941%0.411SS*.  trans-96.8-7.3179.563.8171.5000113.4
3Q94.3Very high95.8Very high108 Ų10882.2 Ų82.251%0.50542%0.423SS..  trans-80.6143-175.9-54.1-58.3-22.500111.1M1 M77 I78M1-Q3 HydrophobicContact CG-CB 4.06Å; M1-Q3 HydrophobicContact CG-CG 4.3Å; M1-Q3 HydrophobicContact SD-CB 4.43Å; Q3-M77 HydrophobicContact CB-CE 3.88Å; Q3-M77 HydrophobicContact CB-CG 4.46Å; Q3-I78 PolarHBondContact O-N 2.86Å
4S98.1Very high96Very high69 Ų6977.1 Ų77.148%0.48340%0.397SS..BIsolated β-bridgetrans-133.1152.8-175.164.30000111.4M77 I78S4-M77 WeakPolarHBondContact O-CE 3.34Å; S4-I78 CarbonylContact C-O 3.54Å; S4-I78 VanDerWaalsContact CA-O 3.3Å; S4-I78 WeakPolarHBondContact CA-O 3.4Å
5Q98.4Very high96.2Very high30 Ų3072.3 Ų72.314%0.1437%0.373CS..  trans-96.4142.8175.6-66.7-69.88100110.4I10 R11 M77 I78Q5-I10 VanDerWaalsContact NE2-CG2 3.29Å; Q5-R11 HydrophobicContact CG-CG 4.28Å; Q5-M77 HydrophobicContact CG-CB 4.03Å; Q5-M77 HydrophobicContact CG-CE 4.07Å; Q5-M77 HydrophobicContact CG-SD 4.13Å; Q5-M77 PolarHBondContact OE1-SD 3.21Å; Q5-M77 VanDerWaalsContact OE1-SD 3.4Å; Q5-I78 PolarHBondContact N-O 2.98Å
6I98.1Very high96.4Very high155 Ų15574.4 Ų74.480%0.79539%0.385SS*.SBendtrans-112.2-3.1176.765.6169.2000113.2L80I6-L80 WeakPolarHBondContact O-CD2 3.49Å
7N98.4Very high96.5Very high70 Ų7073.2 Ų73.237%0.37439%0.388SS..  trans-131.6122.3175.5177.85.9000107.9N9 I10N7-N9 VanDerWaalsContact C-N 3.26Å; N7-N9 PolarHBondContact O-N 3.02Å; N7-N9 WeakPolarHBondContact OD1-CB 3.42Å; N7-N9 PolarHBondContact OD1-N 3.41Å; N7-I10 HydrophobicContact CB-CD1 4.5Å
8R98.6Very high96.6Very high62 Ų6269.2 Ų69.223%0.23437%0.367CS..SBendtrans-66-31.3-177.768.8179.4-176.9179.1-3112.1I10 R11 L12 L80 G82 I84 D85R8-I10 VanDerWaalsContact C-N 3.3Å; R8-I10 PolarHBondContact O-N 3.24Å; R8-R11 PolarHBondContact O-N 3.42Å; R8-L12 HydrophobicContact CB-CD1 4.43Å; R8-L12 HydrophobicContact CG-CD1 3.98Å; R8-L12 WeakPolarHBondContact O-CG 3.29Å; R8-L12 PolarHBondContact O-N 2.96Å; R8-L12 VanDerWaalsContact O-N 3.11Å; R8-L80 HydrophobicContact CB-CB 4.37Å; R8-L80 HydrophobicContact CB-CD2 4.37Å; R8-L80 HydrophobicContact CB-CG 4.4Å; R8-G82 PolarHBondContact NH1-O 3.36Å; R8-G82 VanDerWaalsContact NH1-O 3.17Å; R8-I84 PolarHBondContact NH1-O 2.96Å; R8-D85 PolarHBondContact NH2-O 3.47Å; R8-D85 IonicContact NH2-OD1 2.89Å; R8-D85 PolarHBondContact NH2-OD1 3.01Å
9N98.7Very high96.8Very high77 Ų7769.1 Ų69.141%0.41237%0.366SS..Hα-helixtrans-60.4-37.4-169.7-62.8-6.9000112.4N7 R11 L12 D13N7-N9 VanDerWaalsContact C-N 3.26Å; N7-N9 PolarHBondContact O-N 3.02Å; N7-N9 WeakPolarHBondContact OD1-CB 3.42Å; N7-N9 PolarHBondContact OD1-N 3.41Å; N9-R11 PolarHBondContact O-N 3.18Å; N9-R11 VanDerWaalsContact O-N 3.15Å; N9-L12 PolarHBondContact O-N 3.08Å; N9-D13 WeakPolarHBondContact O-CB 3.35Å; N9-D13 PolarHBondContact O-N 3.29Å
10I98.6Very high96.9Very high73 Ų7370.6 Ų70.637%0.37437%0.374SS..Hα-helixtrans-55.4-39.6177.5-61.9165.7000111.6Q5 N7 R8 L14 L74Q5-I10 VanDerWaalsContact NE2-CG2 3.29Å; N7-I10 HydrophobicContact CB-CD1 4.5Å; R8-I10 VanDerWaalsContact C-N 3.3Å; R8-I10 PolarHBondContact O-N 3.24Å; I10-L14 PolarHBondContact O-N 3.2Å; I10-L74 HydrophobicContact CG2-CD1 3.99Å; I10-L74 HydrophobicContact CG2-CD2 3.8Å
11R98.7Very high97Very high4 Ų468.1 Ų68.12%0.01536%0.363CS..Hα-helixtrans-85.7-21.8179.6-78.4-68.6-63.4-79.4-7.2113.2Q5 R8 N9 A15 A46 Q51 L74 M77Q5-R11 HydrophobicContact CG-CG 4.28Å; R8-R11 PolarHBondContact O-N 3.42Å; N9-R11 PolarHBondContact O-N 3.18Å; N9-R11 VanDerWaalsContact O-N 3.15Å; R11-A15 WeakPolarHBondContact O-CB 3.46Å; R11-A15 PolarHBondContact O-N 2.99Å; R11-A15 VanDerWaalsContact O-N 3.1Å; R11-A46 PolarHBondContact NH2-O 3.5Å; R11-Q51 PolarHBondContact NH2-O 3.36Å; R11-L74 WeakPolarHBondContact CD-O 3.49Å; R11-L74 PolarHBondContact NH1-O 3.03Å; R11-M77 PolarHBondContact NH1-O 3.27Å
12L98.7Very high97.9Very high48 Ų4864.6 Ų64.625%0.25134%0.344SS..Hα-helixtrans-76.2-41.7172.7-62-178.3000110.9R8 N9 L14 A15 D16R8-L12 HydrophobicContact CB-CD1 4.43Å; R8-L12 HydrophobicContact CG-CD1 3.98Å; R8-L12 WeakPolarHBondContact O-CG 3.29Å; R8-L12 PolarHBondContact O-N 2.96Å; R8-L12 VanDerWaalsContact O-N 3.11Å; N9-L12 PolarHBondContact O-N 3.08Å; L12-L14 VanDerWaalsContact C-N 3.29Å; L12-L14 PolarHBondContact O-N 2.99Å; L12-A15 WeakPolarHBondContact O-CA 3.24Å; L12-A15 VanDerWaalsContact O-CB 3.28Å; L12-A15 WeakPolarHBondContact O-CB 3.31Å; L12-A15 PolarHBondContact O-N 3.45Å; L12-D16 PolarHBondContact O-N 3.31Å
13D98.8Very high98.5Very high106 Ų10660.6 Ų60.657%0.56733%0.334SS*.Hα-helixtrans-59.8-41.7173.8-61.7-17.9000110.9N9 A15 D16 A17N9-D13 WeakPolarHBondContact O-CB 3.35Å; N9-D13 PolarHBondContact O-N 3.29Å; D13-A15 VanDerWaalsContact C-N 3.33Å; D13-A15 PolarHBondContact O-N 3.47Å; D13-D16 PolarHBondContact O-N 2.87Å; D13-A17 PolarHBondContact O-N 3.5Å
14L98.9Very high98.7Very high11 Ų1163 Ų636%0.05834%0.343CS..Hα-helixtrans-63.8-37.9171.9176.258.7000112.1I10 L12 D16 A17 I18 S71 L74 L75I10-L14 PolarHBondContact O-N 3.2Å; L12-L14 VanDerWaalsContact C-N 3.29Å; L12-L14 PolarHBondContact O-N 2.99Å; L14-D16 VanDerWaalsContact C-N 3.31Å; L14-D16 PolarHBondContact O-N 3.3Å; L14-A17 PolarHBondContact O-N 3.26Å; L14-I18 HydrophobicContact CD1-CD1 4.1Å; L14-I18 HydrophobicContact CD1-CG1 4.2Å; L14-I18 HydrophobicContact CD2-CD1 4.45Å; L14-I18 HydrophobicContact CG-CD1 3.83Å; L14-I18 HydrophobicContact CG-CG1 4.4Å; L14-I18 WeakPolarHBondContact O-CB 3.1Å; L14-I18 WeakPolarHBondContact O-CG1 3.18Å; L14-I18 PolarHBondContact O-N 3Å; L14-S71 WeakPolarHBondContact CD1-OG 3.46Å; L14-L74 HydrophobicContact CD2-CB 3.73Å; L14-L74 HydrophobicContact CD2-CD1 4.27Å; L14-L75 HydrophobicContact CD2-CD2 4.45Å; L14-L75 HydrophobicContact CD2-CG 4.24Å
15A98.9Very high98.7Very high5 Ų564 Ų644%0.04134%0.339CS..Hα-helixtrans-62.3-40.4177.200000111.3R11 L12 D13 I18 L19 L47R11-A15 WeakPolarHBondContact O-CB 3.46Å; R11-A15 PolarHBondContact O-N 2.99Å; R11-A15 VanDerWaalsContact O-N 3.1Å; L12-A15 WeakPolarHBondContact O-CA 3.24Å; L12-A15 VanDerWaalsContact O-CB 3.28Å; L12-A15 WeakPolarHBondContact O-CB 3.31Å; L12-A15 PolarHBondContact O-N 3.45Å; D13-A15 VanDerWaalsContact C-N 3.33Å; D13-A15 PolarHBondContact O-N 3.47Å; A15-I18 WeakPolarHBondContact O-CB 3.43Å; A15-I18 PolarHBondContact O-N 3.38Å; A15-L19 VanDerWaalsContact O-CG 3.29Å; A15-L19 WeakPolarHBondContact O-CG 3.48Å; A15-L19 PolarHBondContact O-N 3.25Å; A15-L47 WeakPolarHBondContact CB-O 3.49Å
16D98.8Very high98.7Very high106 Ų10669.7 Ų69.757%0.56737%0.37SS*.Hα-helixtrans-62.4-43.1175.5-69.3-21.6000111.8L12 D13 L14 I18 L19 L20L12-D16 PolarHBondContact O-N 3.31Å; D13-D16 PolarHBondContact O-N 2.87Å; L14-D16 VanDerWaalsContact C-N 3.31Å; L14-D16 PolarHBondContact O-N 3.3Å; D16-I18 PolarHBondContact O-N 3.49Å; D16-L19 PolarHBondContact O-N 2.6Å; D16-L20 PolarHBondContact O-N 2.92Å
17A98.8Very high98.8Very high53 Ų5364.2 Ų64.244%0.43834%0.342SS..Hα-helixtrans-62.3-42.1174.500000112.3D13 L14 L20 S21D13-A17 PolarHBondContact O-N 3.5Å; L14-A17 PolarHBondContact O-N 3.26Å; A17-L20 PolarHBondContact O-N 2.84Å; A17-S21 PolarHBondContact O-N 2.9Å
18I98.9Very high98.8Very high1 Ų163 Ų631%0.00534%0.339CS..Hα-helixtrans-60.7-46.5174.7-76.8166.2000110.9L14 A15 D16 L20 S21 K22 L47 L65 L67 L75L14-I18 HydrophobicContact CD1-CD1 4.1Å; L14-I18 HydrophobicContact CD1-CG1 4.2Å; L14-I18 HydrophobicContact CD2-CD1 4.45Å; L14-I18 HydrophobicContact CG-CD1 3.83Å; L14-I18 HydrophobicContact CG-CG1 4.4Å; L14-I18 WeakPolarHBondContact O-CB 3.1Å; L14-I18 WeakPolarHBondContact O-CG1 3.18Å; L14-I18 PolarHBondContact O-N 3Å; A15-I18 WeakPolarHBondContact O-CB 3.43Å; A15-I18 PolarHBondContact O-N 3.38Å; D16-I18 PolarHBondContact O-N 3.49Å; I18-L20 VanDerWaalsContact C-N 3.32Å; I18-L20 PolarHBondContact O-N 3.42Å; I18-S21 PolarHBondContact O-N 3.48Å; I18-K22 VanDerWaalsContact O-CB 3.31Å; I18-K22 WeakPolarHBondContact O-CB 3.41Å; I18-K22 PolarHBondContact O-N 2.84Å; I18-L47 HydrophobicContact CD1-CD2 4.13Å; I18-L47 HydrophobicContact CG2-CB 4.23Å; I18-L47 HydrophobicContact CG2-CD2 4.31Å; I18-L65 HydrophobicContact CG1-CD1 4.47Å; I18-L65 HydrophobicContact CG2-CD1 3.79Å; I18-L67 HydrophobicContact CD1-CD1 4.15Å; I18-L67 HydrophobicContact CG1-CD1 3.92Å; I18-L67 HydrophobicContact CG1-CD2 3.97Å; I18-L75 HydrophobicContact CD1-CD2 4.05Å
19L98.9Very high98.8Very high68 Ų6862.4 Ų62.436%0.35634%0.338SS..Hα-helixtrans-63.3-39.3179.6-71.7174.8000111.5A15 D16 K22 A23 F29 L48A15-L19 VanDerWaalsContact O-CG 3.29Å; A15-L19 WeakPolarHBondContact O-CG 3.48Å; A15-L19 PolarHBondContact O-N 3.25Å; D16-L19 PolarHBondContact O-N 2.6Å; L19-K22 PolarHBondContact O-N 3.4Å; L19-A23 WeakPolarHBondContact O-CB 3.05Å; L19-A23 PolarHBondContact O-N 2.63Å; L19-F29 HydrophobicContact CD2-CZ 3.94Å; L19-L48 HydrophobicContact CD1-CD2 4.31Å; L19-L48 HydrophobicContact CD2-CD2 4.27Å; L19-L48 HydrophobicContact CG-CD2 4.46Å
20L98.8Very high98.8Very high98 Ų9861 Ų6151%0.51334%0.337SS..Hα-helixtrans-63.2-44.9174179.861000111.9D16 A17 I18 A23 K24D16-L20 PolarHBondContact O-N 2.92Å; A17-L20 PolarHBondContact O-N 2.84Å; I18-L20 VanDerWaalsContact C-N 3.32Å; I18-L20 PolarHBondContact O-N 3.42Å; L20-A23 PolarHBondContact O-N 3.3Å; L20-K24 HydrophobicContact CD1-CG 4.49Å; L20-K24 HydrophobicContact CG-CD 4.34Å; L20-K24 WeakPolarHBondContact O-CG 3.27Å; L20-K24 PolarHBondContact O-N 2.8Å
21S98.8Very high98.8Very high20 Ų2062.4 Ų62.414%0.1434%0.342CS..Hα-helixtrans-64.4-44.7177-175.10000111.9A17 I18 A23 K24 K25 L65A17-S21 PolarHBondContact O-N 2.9Å; I18-S21 PolarHBondContact O-N 3.48Å; S21-A23 VanDerWaalsContact C-N 3.3Å; S21-A23 PolarHBondContact O-N 3.22Å; S21-K24 PolarHBondContact O-N 3.02Å; S21-K25 WeakPolarHBondContact O-CG 3.33Å; S21-K25 PolarHBondContact O-N 2.7Å; S21-K25 WeakPolarHBondContact OG-CE 3.28Å; S21-L65 WeakPolarHBondContact CB-O 3.49Å; S21-L65 PolarHBondContact OG-O 3.1Å
22K98.9Very high98.8Very high38 Ų3862.2 Ų62.217%0.16534%0.341CS..Hα-helixtrans-54.4-46.4174.8176.5178.1-179.3-57.50111.4I18 L19 K25 D26 L27 F29 I32 L65I18-K22 VanDerWaalsContact O-CB 3.31Å; I18-K22 WeakPolarHBondContact O-CB 3.41Å; I18-K22 PolarHBondContact O-N 2.84Å; L19-K22 PolarHBondContact O-N 3.4Å; K22-K25 PolarHBondContact O-N 2.96Å; K22-D26 PolarHBondContact O-N 3.37Å; K22-D26 VanDerWaalsContact O-N 3.08Å; K22-L27 WeakPolarHBondContact CE-O 3.42Å; K22-L27 HydrophobicContact CG-CB 4.33Å; K22-L27 VanDerWaalsContact CG-O 3.24Å; K22-L27 WeakPolarHBondContact CG-O 3.48Å; K22-L27 PolarHBondContact NZ-O 2.87Å; K22-L27 PolarHBondContact O-N 2.77Å; K22-L27 VanDerWaalsContact O-N 3.1Å; K22-F29 HydrophobicContact CD-CD1 4.15Å; K22-F29 HydrophobicContact CD-CE1 3.75Å; K22-F29 HydrophobicContact CD-CE2 4.38Å; K22-F29 HydrophobicContact CD-CZ 3.88Å; K22-I32 HydrophobicContact CB-CD1 4.31Å; K22-I32 HydrophobicContact CD-CD1 3.68Å; K22-I32 HydrophobicContact CG-CD1 3.8Å; K22-L65 HydrophobicContact CB-CD2 3.86Å
23A98.8Very high98.8Very high70 Ų7060.2 Ų60.258%0.57933%0.332SS*.Hα-helixtrans-66.7-43178.400000112.3L19 L20 S21 K25 D26L19-A23 WeakPolarHBondContact O-CB 3.05Å; L19-A23 PolarHBondContact O-N 2.63Å; L20-A23 PolarHBondContact O-N 3.3Å; S21-A23 VanDerWaalsContact C-N 3.3Å; S21-A23 PolarHBondContact O-N 3.22Å; A23-K25 PolarHBondContact O-N 3.15Å; A23-D26 PolarHBondContact O-N 3.38Å
24K98.8Very high98.8Very high160 Ų16060.8 Ų60.870%0.69634%0.335SS*.Hα-helixtrans-60.8-31.9176.7-76.3174.1178176.40113.1L20 S21L20-K24 HydrophobicContact CD1-CG 4.49Å; L20-K24 HydrophobicContact CG-CD 4.34Å; L20-K24 WeakPolarHBondContact O-CG 3.27Å; L20-K24 PolarHBondContact O-N 2.8Å; S21-K24 PolarHBondContact O-N 3.02Å
25K98.7Very high98.7Very high90 Ų9063 Ų6339%0.39136%0.36SS..THydrogen-bonded Turntrans-95.70.4-179.3-63.4173.4-175.2-82.70113.3S21 K22 A23 L27 K64S21-K25 WeakPolarHBondContact O-CG 3.33Å; S21-K25 PolarHBondContact O-N 2.7Å; S21-K25 WeakPolarHBondContact OG-CE 3.28Å; K22-K25 PolarHBondContact O-N 2.96Å; A23-K25 PolarHBondContact O-N 3.15Å; K25-L27 HydrophobicContact CB-CD1 3.93Å; K25-L27 HydrophobicContact CB-CG 3.82Å; K25-L27 HydrophobicContact CD-CD1 4.19Å; K25-L27 PolarHBondContact O-N 3.1Å; K25-K64 WeakPolarHBondContact CD-O 3.28Å; K25-K64 WeakPolarHBondContact CE-O 3.39Å
26D98.6Very high98.7Very high148 Ų14863.8 Ų63.879%0.79136%0.364SS*.THydrogen-bonded Turntrans49.240.7-176.5-159.830.3000114K22 A23K22-D26 PolarHBondContact O-N 3.37Å; K22-D26 VanDerWaalsContact O-N 3.08Å; A23-D26 PolarHBondContact O-N 3.38Å
27L98.8Very high98.7Very high40 Ų4062.6 Ų62.621%0.20938%0.377CS..  trans-90.6141.8-177.8-65.5174.5000111.6K22 K25 I32 K64 L65K22-L27 WeakPolarHBondContact CE-O 3.42Å; K22-L27 HydrophobicContact CG-CB 4.33Å; K22-L27 VanDerWaalsContact CG-O 3.24Å; K22-L27 WeakPolarHBondContact CG-O 3.48Å; K22-L27 PolarHBondContact NZ-O 2.87Å; K22-L27 PolarHBondContact O-N 2.77Å; K22-L27 VanDerWaalsContact O-N 3.1Å; K25-L27 HydrophobicContact CB-CD1 3.93Å; K25-L27 HydrophobicContact CB-CG 3.82Å; K25-L27 HydrophobicContact CD-CD1 4.19Å; K25-L27 PolarHBondContact O-N 3.1Å; L27-I32 HydrophobicContact CB-CD1 4.17Å; L27-I32 HydrophobicContact CB-CG1 4.11Å; L27-I32 HydrophobicContact CD1-CG1 4.23Å; L27-K64 HydrophobicContact CD1-CB 4.47Å; L27-L65 HydrophobicContact CD1-CD2 4.48Å
28S98.8Very high98.7Very high45 Ų4562.8 Ų62.832%0.31537%0.371SS..  trans-82.2161.6165.669.30000112.4A30 E31 I32S28-A30 VanDerWaalsContact C-N 3.35Å; S28-E31 VanDerWaalsContact CB-OE2 3.27Å; S28-E31 WeakPolarHBondContact CB-OE2 3.48Å; S28-E31 PolarHBondContact N-OE2 3.21Å; S28-E31 PolarHBondContact O-N 3.32Å; S28-E31 WeakPolarHBondContact OG-CB 3.24Å; S28-E31 WeakPolarHBondContact OG-CG 3.45Å; S28-E31 PolarHBondContact OG-N 3.47Å; S28-E31 VanDerWaalsContact OG-N 3.08Å; S28-E31 PolarHBondContact OG-OE2 3.32Å; S28-I32 WeakPolarHBondContact O-CD1 3.34Å; S28-I32 VanDerWaalsContact O-CG1 3.29Å; S28-I32 WeakPolarHBondContact O-CG1 3.15Å; S28-I32 PolarHBondContact O-N 3.39Å; S28-I32 VanDerWaalsContact O-N 3.09Å
29F98.8Very high98.6Very high50 Ų5066 Ų6622%0.21940%0.397CS..Hα-helixtrans-67.5-36.9173-75.3-63.6000112.2L19 K22 E31 I32 A33 E40 T44 L47L19-F29 HydrophobicContact CD2-CZ 3.94Å; K22-F29 HydrophobicContact CD-CD1 4.15Å; K22-F29 HydrophobicContact CD-CE1 3.75Å; K22-F29 HydrophobicContact CD-CE2 4.38Å; K22-F29 HydrophobicContact CD-CZ 3.88Å; F29-E31 VanDerWaalsContact C-N 3.34Å; F29-E31 PolarHBondContact O-N 2.63Å; F29-I32 HydrophobicContact CD1-CD1 4.42Å; F29-I32 PolarHBondContact O-N 2.83Å; F29-A33 WeakPolarHBondContact O-CB 3.3Å; F29-A33 PolarHBondContact O-N 2.82Å; F29-E40 HydrophobicContact CB-CG 4.36Å; F29-T44 HydrophobicContact CD1-CG2 3.87Å; F29-T44 HydrophobicContact CD2-CG2 4.14Å; F29-T44 HydrophobicContact CE1-CG2 3.93Å; F29-T44 HydrophobicContact CE2-CG2 4.19Å; F29-T44 HydrophobicContact CG-CG2 3.98Å; F29-T44 HydrophobicContact CZ-CG2 4.09Å; F29-L47 HydrophobicContact CD1-CD1 4.13Å; F29-L47 HydrophobicContact CE1-CD1 4.17Å
30A98.5Very high98.6Very high46 Ų4667.5 Ų67.538%0.3840%0.402SS..Hα-helixtrans-54.4-49.317200000111.4S28 I32 A33 D34 E40S28-A30 VanDerWaalsContact C-N 3.35Å; A30-I32 PolarHBondContact O-N 3.26Å; A30-A33 PolarHBondContact O-N 3.31Å; A30-D34 PolarHBondContact O-N 3Å; A30-E40 PolarHBondContact N-OE1 3.33Å
31E98.6Very high98.6Very high103 Ų10364.9 Ų64.948%0.48140%0.395SS..Hα-helixtrans-65-36.5177-73.5165.7116.200112.7S28 F29 D34 K64S28-E31 VanDerWaalsContact CB-OE2 3.27Å; S28-E31 WeakPolarHBondContact CB-OE2 3.48Å; S28-E31 PolarHBondContact N-OE2 3.21Å; S28-E31 PolarHBondContact O-N 3.32Å; S28-E31 WeakPolarHBondContact OG-CB 3.24Å; S28-E31 WeakPolarHBondContact OG-CG 3.45Å; S28-E31 PolarHBondContact OG-N 3.47Å; S28-E31 VanDerWaalsContact OG-N 3.08Å; S28-E31 PolarHBondContact OG-OE2 3.32Å; F29-E31 VanDerWaalsContact C-N 3.34Å; F29-E31 PolarHBondContact O-N 2.63Å; E31-D34 PolarHBondContact O-N 3.42Å; E31-K64 PolarHBondContact O-NZ 3.32Å
32I98.8Very high98.6Very high0 Ų067.4 Ų67.40%040%0.403CS..Hα-helixtrans-66.4-44.4176.5-66.2161.8000110.5K22 L27 S28 F29 A30 D34 L47 V61 K64 L65K22-I32 HydrophobicContact CB-CD1 4.31Å; K22-I32 HydrophobicContact CD-CD1 3.68Å; K22-I32 HydrophobicContact CG-CD1 3.8Å; L27-I32 HydrophobicContact CB-CD1 4.17Å; L27-I32 HydrophobicContact CB-CG1 4.11Å; L27-I32 HydrophobicContact CD1-CG1 4.23Å; S28-I32 WeakPolarHBondContact O-CD1 3.34Å; S28-I32 VanDerWaalsContact O-CG1 3.29Å; S28-I32 WeakPolarHBondContact O-CG1 3.15Å; S28-I32 PolarHBondContact O-N 3.39Å; S28-I32 VanDerWaalsContact O-N 3.09Å; F29-I32 HydrophobicContact CD1-CD1 4.42Å; F29-I32 PolarHBondContact O-N 2.83Å; A30-I32 PolarHBondContact O-N 3.26Å; I32-D34 VanDerWaalsContact C-N 3.32Å; I32-D34 PolarHBondContact O-N 2.97Å; I32-L47 HydrophobicContact CG2-CD1 3.75Å; I32-V61 HydrophobicContact CG2-CB 3.99Å; I32-V61 HydrophobicContact CG2-CG1 3.8Å; I32-K64 PolarHBondContact O-NZ 3.33Å; I32-L65 HydrophobicContact CD1-CD1 4.48Å; I32-L65 HydrophobicContact CD1-CD2 4.03Å; I32-L65 HydrophobicContact CG2-CD1 4.3Å
33A98.7Very high98.6Very high7 Ų765.7 Ų65.76%0.05840%0.396CS..Hα-helixtrans-70.2-25.5179.500000113.5F29 A30 T36 E40 V43F29-A33 WeakPolarHBondContact O-CB 3.3Å; F29-A33 PolarHBondContact O-N 2.82Å; A30-A33 PolarHBondContact O-N 3.31Å; A33-T36 WeakPolarHBondContact O-CB 3.37Å; A33-T36 VanDerWaalsContact O-CG2 3.3Å; A33-T36 WeakPolarHBondContact O-CG2 3.33Å; A33-T36 PolarHBondContact O-N 3Å; A33-T36 VanDerWaalsContact O-N 3.11Å; A33-T36 PolarHBondContact O-OG1 3.49Å; A33-E40 HydrophobicContact CB-CB 4.37Å; A33-E40 HydrophobicContact CB-CG 4.48Å; A33-V43 HydrophobicContact CB-CB 3.9Å; A33-V43 HydrophobicContact CB-CG1 4.12Å; A33-V43 HydrophobicContact CB-CG2 4.02Å
34D98.6Very high98.6Very high118 Ų11863.5 Ų63.563%0.63138%0.376SS*.THydrogen-bonded Turntrans-54.9139.6179.2-176.352000112.3A30 E31 I32 T36 K64A30-D34 PolarHBondContact O-N 3Å; E31-D34 PolarHBondContact O-N 3.42Å; I32-D34 VanDerWaalsContact C-N 3.32Å; I32-D34 PolarHBondContact O-N 2.97Å; D34-T36 PolarHBondContact O-N 3.29Å; D34-K64 PolarHBondContact O-NZ 3.35Å
35G98.2Very high98.6Very high57 Ų5757.2 Ų57.259%0.58835%0.354SS*.THydrogen-bonded Turntrans74.9-8.8-176.100000116.2G37 L60G35-G37 VanDerWaalsContact C-N 3.3Å; G35-G37 PolarHBondContact O-N 2.87Å; G35-L60 WeakPolarHBondContact O-CD1 3.02Å
36T98.6Very high98.6Very high21 Ų2153 Ų5313%0.12934%0.335CS..SBendtrans-75.5-18176.665.50000113.8A33 D34 L38 V43 A57 L60 V61A33-T36 WeakPolarHBondContact O-CB 3.37Å; A33-T36 VanDerWaalsContact O-CG2 3.3Å; A33-T36 WeakPolarHBondContact O-CG2 3.33Å; A33-T36 PolarHBondContact O-N 3Å; A33-T36 VanDerWaalsContact O-N 3.11Å; A33-T36 PolarHBondContact O-OG1 3.49Å; D34-T36 PolarHBondContact O-N 3.29Å; T36-L38 PolarHBondContact O-N 3.37Å; T36-L38 PolarHBondContact OG1-N 3.31Å; T36-V43 HydrophobicContact CG2-CG2 4.46Å; T36-A57 HydrophobicContact CG2-CB 4.29Å; T36-L60 HydrophobicContact CG2-CD2 3.98Å; T36-V61 HydrophobicContact CG2-CG1 3.86Å
37G98.1Very high98.7Very high81 Ų8146 Ų4684%0.83530%0.297SS*.SBendtrans71.59.5-171.500000114.2G35G35-G37 VanDerWaalsContact C-N 3.3Å; G35-G37 PolarHBondContact O-N 2.87Å
38L98.5Very high98.7Very high58 Ų5847.2 Ų47.230%0.30430%0.304SS..SBendtrans-115155.7-178.7-58.7172.5000110.5T36 F42 V43 L53 P54 A57T36-L38 PolarHBondContact O-N 3.37Å; T36-L38 PolarHBondContact OG1-N 3.31Å; L38-F42 HydrophobicContact CB-CD1 4.28Å; L38-F42 HydrophobicContact CD1-CD1 3.98Å; L38-F42 HydrophobicContact CD1-CE1 3.99Å; L38-V43 HydrophobicContact CB-CG2 3.62Å; L38-V43 HydrophobicContact CD1-CG2 4.3Å; L38-L53 HydrophobicContact CD1-CD2 4.05Å; L38-P54 HydrophobicContact CD1-CG 4.36Å; L38-A57 HydrophobicContact CD1-CB 3.85Å
39A98.2Very high98.7Very high67 Ų6745.1 Ų45.155%0.55429%0.289SS*.  trans-66.4143.717800000111.6A41 F42 V43A39-A41 VanDerWaalsContact C-N 3.28Å; A39-A41 PolarHBondContact O-N 2.91Å; A39-F42 HydrophobicContact CB-CB 4.44Å; A39-F42 WeakPolarHBondContact O-CB 3.46Å; A39-F42 PolarHBondContact O-N 3.48Å; A39-V43 PolarHBondContact O-N 3.19Å
40E98.7Very high98.7Very high101 Ų10144.1 Ų44.147%0.47229%0.285SS..Hα-helixtrans-52.6-44.7178.7-176.7180173.300112.2F29 A30 A33 F42 V43 T44F29-E40 HydrophobicContact CB-CG 4.36Å; A30-E40 PolarHBondContact N-OE1 3.33Å; A33-E40 HydrophobicContact CB-CB 4.37Å; A33-E40 HydrophobicContact CB-CG 4.48Å; E40-F42 VanDerWaalsContact C-N 3.3Å; E40-F42 PolarHBondContact O-N 3.09Å; E40-V43 PolarHBondContact O-N 3.45Å; E40-T44 VanDerWaalsContact O-CB 3.23Å; E40-T44 WeakPolarHBondContact O-CB 3.4Å; E40-T44 PolarHBondContact O-N 3.45Å; E40-T44 PolarHBondContact O-OG1 3.38Å
41A98.6Very high98.7Very high43 Ų4344.6 Ų44.636%0.35528%0.28SS..Hα-helixtrans-60.7-37.8177.400000112.7A39 A45A39-A41 VanDerWaalsContact C-N 3.28Å; A39-A41 PolarHBondContact O-N 2.91Å; A41-A45 WeakPolarHBondContact O-CB 3.36Å; A41-A45 PolarHBondContact O-N 3.2Å
42F98.8Very high98.7Very high73 Ų7340.8 Ų40.832%0.3227%0.266SS..Hα-helixtrans-71.1-46.4178.6-177.6-89.7000111.6L38 A39 E40 A45 A46 Q51 L53L38-F42 HydrophobicContact CB-CD1 4.28Å; L38-F42 HydrophobicContact CD1-CD1 3.98Å; L38-F42 HydrophobicContact CD1-CE1 3.99Å; A39-F42 HydrophobicContact CB-CB 4.44Å; A39-F42 WeakPolarHBondContact O-CB 3.46Å; A39-F42 PolarHBondContact O-N 3.48Å; E40-F42 VanDerWaalsContact C-N 3.3Å; E40-F42 PolarHBondContact O-N 3.09Å; F42-A45 PolarHBondContact O-N 2.78Å; F42-A46 PolarHBondContact O-N 2.89Å; F42-Q51 HydrophobicContact CD2-CG 4.08Å; F42-Q51 HydrophobicContact CE2-CB 4.02Å; F42-Q51 HydrophobicContact CE2-CG 3.83Å; F42-Q51 HydrophobicContact CZ-CB 4.01Å; F42-Q51 HydrophobicContact CZ-CG 4.34Å; F42-L53 HydrophobicContact CE1-CD2 4.24Å
43V98.9Very high98.7Very high1 Ų141 Ų411%0.00627%0.267CS..Hα-helixtrans-64.7-46.1179.1179.80000110.3A33 T36 L38 A39 E40 A45 A46 L47 L53 V61A33-V43 HydrophobicContact CB-CB 3.9Å; A33-V43 HydrophobicContact CB-CG1 4.12Å; A33-V43 HydrophobicContact CB-CG2 4.02Å; T36-V43 HydrophobicContact CG2-CG2 4.46Å; L38-V43 HydrophobicContact CB-CG2 3.62Å; L38-V43 HydrophobicContact CD1-CG2 4.3Å; A39-V43 PolarHBondContact O-N 3.19Å; E40-V43 PolarHBondContact O-N 3.45Å; V43-A45 VanDerWaalsContact C-N 3.34Å; V43-A45 PolarHBondContact O-N 2.81Å; V43-A46 WeakPolarHBondContact O-CA 3.29Å; V43-A46 WeakPolarHBondContact O-CB 3.15Å; V43-A46 PolarHBondContact O-N 3.08Å; V43-L47 HydrophobicContact CG1-CD1 4.32Å; V43-L47 HydrophobicContact CG1-CG 4.42Å; V43-L47 WeakPolarHBondContact O-CG 3.17Å; V43-L47 PolarHBondContact O-N 2.91Å; V43-L53 HydrophobicContact CG2-CD2 4.45Å; V43-V61 HydrophobicContact CG1-CG1 4.07Å
44T98.9Very high98.6Very high25 Ų2544 Ų4415%0.15329%0.286CS..Hα-helixtrans-58.1-46.9176.3-56.30000110.8F29 E40 A46 L47 L48F29-T44 HydrophobicContact CD1-CG2 3.87Å; F29-T44 HydrophobicContact CD2-CG2 4.14Å; F29-T44 HydrophobicContact CE1-CG2 3.93Å; F29-T44 HydrophobicContact CE2-CG2 4.19Å; F29-T44 HydrophobicContact CG-CG2 3.98Å; F29-T44 HydrophobicContact CZ-CG2 4.09Å; E40-T44 VanDerWaalsContact O-CB 3.23Å; E40-T44 WeakPolarHBondContact O-CB 3.4Å; E40-T44 PolarHBondContact O-N 3.45Å; E40-T44 PolarHBondContact O-OG1 3.38Å; T44-A46 VanDerWaalsContact C-N 3.25Å; T44-A46 PolarHBondContact O-N 2.66Å; T44-L47 PolarHBondContact O-N 3.17Å; T44-L48 HydrophobicContact CG2-CD1 4.01Å; T44-L48 HydrophobicContact CG2-CG 4.48Å; T44-L48 VanDerWaalsContact O-CG 3.3Å; T44-L48 WeakPolarHBondContact O-CG 3.21Å; T44-L48 PolarHBondContact O-N 2.99Å
45A98.9Very high98.6Very high28 Ų2840 Ų4023%0.23127%0.27CS..Hα-helixtrans-59.6-35.217500000112.5A41 F42 V43 L48 G49 Q50 Q51A41-A45 WeakPolarHBondContact O-CB 3.36Å; A41-A45 PolarHBondContact O-N 3.2Å; F42-A45 PolarHBondContact O-N 2.78Å; V43-A45 VanDerWaalsContact C-N 3.34Å; V43-A45 PolarHBondContact O-N 2.81Å; A45-L48 CarbonylContact O-C 3.59Å; A45-L48 PolarHBondContact O-N 3.06Å; A45-G49 PolarHBondContact O-N 2.85Å; A45-Q50 HydrophobicContact CB-CB 4.31Å; A45-Q50 WeakPolarHBondContact O-CA 3.38Å; A45-Q50 WeakPolarHBondContact O-CB 3.47Å; A45-Q50 PolarHBondContact O-N 3.17Å; A45-Q51 HydrophobicContact CB-CG 4.02Å; A45-Q51 PolarHBondContact O-N 2.73Å
46A98.9Very high98.6Very high0 Ų043 Ų430%027%0.272CS..Hα-helixtrans-68.5-44.7175.600000112.8R11 F42 V43 T44 L48 G49 Q51 L53R11-A46 PolarHBondContact NH2-O 3.5Å; F42-A46 PolarHBondContact O-N 2.89Å; V43-A46 WeakPolarHBondContact O-CA 3.29Å; V43-A46 WeakPolarHBondContact O-CB 3.15Å; V43-A46 PolarHBondContact O-N 3.08Å; T44-A46 VanDerWaalsContact C-N 3.25Å; T44-A46 PolarHBondContact O-N 2.66Å; A46-L48 PolarHBondContact O-N 2.88Å; A46-G49 PolarHBondContact O-N 2.95Å; A46-Q51 WeakPolarHBondContact CA-O 3.22Å; A46-Q51 HydrophobicContact CB-CB 3.87Å; A46-L53 HydrophobicContact CB-CD1 4.3Å; A46-L53 HydrophobicContact CB-CD2 3.55Å; A46-L53 HydrophobicContact CB-CG 3.57Å
47L98.9Very high98.6Very high1 Ų142.2 Ų42.21%0.00527%0.268CS..Hα-helixtrans-59.4-36.3175.3-63.7175.3000111.4A15 I18 F29 I32 V43 T44 G49 V61 L65 L75A15-L47 WeakPolarHBondContact CB-O 3.49Å; I18-L47 HydrophobicContact CD1-CD2 4.13Å; I18-L47 HydrophobicContact CG2-CB 4.23Å; I18-L47 HydrophobicContact CG2-CD2 4.31Å; F29-L47 HydrophobicContact CD1-CD1 4.13Å; F29-L47 HydrophobicContact CE1-CD1 4.17Å; I32-L47 HydrophobicContact CG2-CD1 3.75Å; V43-L47 HydrophobicContact CG1-CD1 4.32Å; V43-L47 HydrophobicContact CG1-CG 4.42Å; V43-L47 WeakPolarHBondContact O-CG 3.17Å; V43-L47 PolarHBondContact O-N 2.91Å; T44-L47 PolarHBondContact O-N 3.17Å; L47-G49 PolarHBondContact O-N 3Å; L47-V61 HydrophobicContact CD2-CB 4.34Å; L47-V61 HydrophobicContact CD2-CG2 4.02Å; L47-L65 HydrophobicContact CD2-CD1 4.13Å; L47-L75 HydrophobicContact CD2-CD2 4.27Å
48L98.9Very high98.7Very high66 Ų6638.3 Ų38.335%0.34623%0.228SC..THydrogen-bonded Turntrans-8416175.8-58.4178.9000113.8L19 T44 A45 A46 Q50L19-L48 HydrophobicContact CD1-CD2 4.31Å; L19-L48 HydrophobicContact CD2-CD2 4.27Å; L19-L48 HydrophobicContact CG-CD2 4.46Å; T44-L48 HydrophobicContact CG2-CD1 4.01Å; T44-L48 HydrophobicContact CG2-CG 4.48Å; T44-L48 VanDerWaalsContact O-CG 3.3Å; T44-L48 WeakPolarHBondContact O-CG 3.21Å; T44-L48 PolarHBondContact O-N 2.99Å; A45-L48 CarbonylContact O-C 3.59Å; A45-L48 PolarHBondContact O-N 3.06Å; A46-L48 PolarHBondContact O-N 2.88Å; L48-Q50 PolarHBondContact O-N 2.65Å; L48-Q50 PolarHBondContact O-NE2 3.01Å
49G98.8Very high98.7Very high1 Ų141.7 Ų41.71%0.0124%0.236CC..THydrogen-bonded Turntrans8011.3171.800000116.1A45 A46 L47 P79A45-G49 PolarHBondContact O-N 2.85Å; A46-G49 PolarHBondContact O-N 2.95Å; L47-G49 PolarHBondContact O-N 3Å; G49-P79 WeakPolarHBondContact O-CB 3.39Å; G49-P79 WeakPolarHBondContact O-CG 3.32Å
50Q98.8Very high98.7Very high29 Ų2941.1 Ų41.114%0.13622%0.224CC..SBendtrans-105.5-10.2-173.4-48.6-49.1-51.900114.3A45 L48 R81 C83A45-Q50 HydrophobicContact CB-CB 4.31Å; A45-Q50 WeakPolarHBondContact O-CA 3.38Å; A45-Q50 WeakPolarHBondContact O-CB 3.47Å; A45-Q50 PolarHBondContact O-N 3.17Å; L48-Q50 PolarHBondContact O-N 2.65Å; L48-Q50 PolarHBondContact O-NE2 3.01Å; Q50-R81 WeakPolarHBondContact O-CD 3.49Å; Q50-R81 WeakPolarHBondContact O-CG 3.49Å; Q50-R81 PolarHBondContact O-NE 3.46Å; Q50-C83 HydrophobicContact CG-CB 4.2Å
51Q98.7Very high98.7Very high56 Ų5636.3 Ų36.326%0.26220%0.202SC..SBendtrans-138.7164.2173.1-62.9-65.18.800112.1R11 F42 A45 A46R11-Q51 PolarHBondContact NH2-O 3.36Å; F42-Q51 HydrophobicContact CD2-CG 4.08Å; F42-Q51 HydrophobicContact CE2-CB 4.02Å; F42-Q51 HydrophobicContact CE2-CG 3.83Å; F42-Q51 HydrophobicContact CZ-CB 4.01Å; F42-Q51 HydrophobicContact CZ-CG 4.34Å; A45-Q51 HydrophobicContact CB-CG 4.02Å; A45-Q51 PolarHBondContact O-N 2.73Å; A46-Q51 WeakPolarHBondContact CA-O 3.22Å; A46-Q51 HydrophobicContact CB-CB 3.87Å
52A98.6Very high98.7Very high23 Ų2334.3 Ų34.319%0.1919%0.185CC..PPolyproline II helixtrans-98.2134.8170.600000109.6M77A52-M77 WeakPolarHBondContact CB-O 3.39Å
53L98.7Very high98.7Very high5 Ų534.6 Ų34.63%0.02620%0.201CC..PPolyproline II helixtrans-87.7141.7170.4-68.1178.5000110.8L38 F42 V43 A46 A57 A58 V61 L75 Q76L38-L53 HydrophobicContact CD1-CD2 4.05Å; F42-L53 HydrophobicContact CE1-CD2 4.24Å; V43-L53 HydrophobicContact CG2-CD2 4.45Å; A46-L53 HydrophobicContact CB-CD1 4.3Å; A46-L53 HydrophobicContact CB-CD2 3.55Å; A46-L53 HydrophobicContact CB-CG 3.57Å; L53-A57 HydrophobicContact CB-CB 4.34Å; L53-A57 HydrophobicContact CD2-CB 4.38Å; L53-A58 HydrophobicContact CB-CB 3.97Å; L53-V61 HydrophobicContact CD1-CG1 4.38Å; L53-V61 HydrophobicContact CD1-CG2 3.58Å; L53-L75 PolarHBondContact N-O 2.75Å; L53-Q76 WeakPolarHBondContact O-CA 3.49Å
54P98.2Very high98.7Very high70 Ų7037.5 Ų37.546%0.45521%0.213SC..PPolyproline II helixtrans-56.9153.6161.1-22.133.4000111.2L38 D56 A57 A58L38-P54 HydrophobicContact CD1-CG 4.36Å; P54-D56 VanDerWaalsContact C-N 3.32Å; P54-D56 PolarHBondContact O-N 3.4Å; P54-A57 PolarHBondContact O-N 3.11Å; P54-A57 VanDerWaalsContact O-N 3.12Å; P54-A58 PolarHBondContact O-N 2.86Å
55A98.1Very high98.7Very high35 Ų3536.3 Ų36.329%0.28921%0.206SC..Hα-helixtrans-57.1-40.4-172.400000113.9A58 R59A55-A58 PolarHBondContact O-N 3.24Å; A55-R59 WeakPolarHBondContact O-CG 3.41Å; A55-R59 PolarHBondContact O-N 2.82Å
56D98.4Very high98.7Very high118 Ų11841.2 Ų41.263%0.63123%0.228SC*.Hα-helixtrans-65-45.4177.5-64.7-41.7000112P54 R59 L60P54-D56 VanDerWaalsContact C-N 3.32Å; P54-D56 PolarHBondContact O-N 3.4Å; D56-R59 PolarHBondContact O-N 3.35Å; D56-R59 IonicContact OD1-CZ 3.74Å; D56-R59 IonicContact OD1-NE 3.91Å; D56-R59 IonicContact OD1-NH2 2.78Å; D56-R59 PolarHBondContact OD1-NH2 3.27Å; D56-L60 WeakPolarHBondContact O-CB 3.37Å; D56-L60 PolarHBondContact O-N 3.45Å
57A98.7Very high98.7Very high5 Ų542.5 Ų42.54%0.04124%0.235CC..Hα-helixtrans-64.5-41.217700000111.6T36 L38 L53 P54 L60 V61T36-A57 HydrophobicContact CG2-CB 4.29Å; L38-A57 HydrophobicContact CD1-CB 3.85Å; L53-A57 HydrophobicContact CB-CB 4.34Å; L53-A57 HydrophobicContact CD2-CB 4.38Å; P54-A57 PolarHBondContact O-N 3.11Å; P54-A57 VanDerWaalsContact O-N 3.12Å; A57-L60 PolarHBondContact O-N 2.84Å; A57-V61 WeakPolarHBondContact O-CG1 3.21Å; A57-V61 WeakPolarHBondContact O-CG2 3.41Å; A57-V61 PolarHBondContact O-N 3.19Å
58A98.8Very high98.7Very high0 Ų047.1 Ų47.10%026%0.26CS..Hα-helixtrans-61-44.2177.100000112.1L53 P54 A55 V61 G62 I72 L75 Q76L53-A58 HydrophobicContact CB-CB 3.97Å; P54-A58 PolarHBondContact O-N 2.86Å; A55-A58 PolarHBondContact O-N 3.24Å; A58-V61 WeakPolarHBondContact O-CG2 3.32Å; A58-G62 PolarHBondContact O-N 3.11Å; A58-I72 HydrophobicContact CB-CG2 4.18Å; A58-L75 HydrophobicContact CB-CB 4.23Å; A58-Q76 HydrophobicContact CB-CG 3.65Å
59R98.8Very high98.7Very high128 Ų12852.1 Ų52.148%0.48328%0.281SS..Hα-helixtrans-63.4-42.7174.7-77.8-174.1-72.8-944.5112.2A55 D56 G62 A63 I72A55-R59 WeakPolarHBondContact O-CG 3.41Å; A55-R59 PolarHBondContact O-N 2.82Å; D56-R59 PolarHBondContact O-N 3.35Å; D56-R59 IonicContact OD1-CZ 3.74Å; D56-R59 IonicContact OD1-NE 3.91Å; D56-R59 IonicContact OD1-NH2 2.78Å; D56-R59 PolarHBondContact OD1-NH2 3.27Å; R59-G62 PolarHBondContact O-N 3.38Å; R59-A63 WeakPolarHBondContact O-CB 3.5Å; R59-A63 PolarHBondContact O-N 3.44Å; R59-I72 HydrophobicContact CG-CG2 4.09Å
60L98.8Very high98.7Very high56 Ų5657.6 Ų57.629%0.29331%0.31SS..Hα-helixtrans-64.1-49.3-178.4-169.7158.2000111.4G35 T36 D56 A57 G62 A63 K64G35-L60 WeakPolarHBondContact O-CD1 3.02Å; T36-L60 HydrophobicContact CG2-CD2 3.98Å; D56-L60 WeakPolarHBondContact O-CB 3.37Å; D56-L60 PolarHBondContact O-N 3.45Å; A57-L60 PolarHBondContact O-N 2.84Å; L60-G62 VanDerWaalsContact C-N 3.3Å; L60-G62 PolarHBondContact O-N 3.33Å; L60-A63 PolarHBondContact O-N 2.76Å; L60-K64 HydrophobicContact CD2-CD 4.03Å; L60-K64 VanDerWaalsContact CD2-CE 3.41Å; L60-K64 PolarHBondContact O-N 2.99Å
61V98.9Very high98.7Very high0 Ų057 Ų570%031%0.31CS..Hα-helixtrans-67.2-35.1176.2-560000111.4I32 T36 V43 L47 L53 A57 A58 A63 K64 L65 L75I32-V61 HydrophobicContact CG2-CB 3.99Å; I32-V61 HydrophobicContact CG2-CG1 3.8Å; T36-V61 HydrophobicContact CG2-CG1 3.86Å; V43-V61 HydrophobicContact CG1-CG1 4.07Å; L47-V61 HydrophobicContact CD2-CB 4.34Å; L47-V61 HydrophobicContact CD2-CG2 4.02Å; L53-V61 HydrophobicContact CD1-CG1 4.38Å; L53-V61 HydrophobicContact CD1-CG2 3.58Å; A57-V61 WeakPolarHBondContact O-CG1 3.21Å; A57-V61 WeakPolarHBondContact O-CG2 3.41Å; A57-V61 PolarHBondContact O-N 3.19Å; A58-V61 WeakPolarHBondContact O-CG2 3.32Å; V61-A63 PolarHBondContact O-N 2.99Å; V61-K64 PolarHBondContact O-N 3.38Å; V61-L65 WeakPolarHBondContact O-CB 3.37Å; V61-L65 PolarHBondContact O-N 2.8Å; V61-L75 HydrophobicContact CG2-CD1 3.87Å
62G98.8Very high98.7Very high1 Ų155.9 Ų55.91%0.0131%0.305CS..Hα-helixtrans-58.6-45.4174.400000112.3A58 R59 L60 L65 D66 L67A58-G62 PolarHBondContact O-N 3.11Å; R59-G62 PolarHBondContact O-N 3.38Å; L60-G62 VanDerWaalsContact C-N 3.3Å; L60-G62 PolarHBondContact O-N 3.33Å; G62-L65 CarbonylContact O-C 3.59Å; G62-L65 PolarHBondContact O-N 3.2Å; G62-D66 WeakPolarHBondContact O-CA 3.42Å; G62-D66 PolarHBondContact O-N 3.48Å; G62-L67 PolarHBondContact O-N 2.93Å
63A98.7Very high98.7Very high78 Ų7858.7 Ų58.765%0.64532%0.316SS*.Hα-helixtrans-63.3-43.117600000112.6R59 L60 V61 L65 D66R59-A63 WeakPolarHBondContact O-CB 3.5Å; R59-A63 PolarHBondContact O-N 3.44Å; L60-A63 PolarHBondContact O-N 2.76Å; V61-A63 PolarHBondContact O-N 2.99Å; A63-L65 VanDerWaalsContact C-N 3.27Å; A63-L65 PolarHBondContact O-N 3.33Å; A63-D66 PolarHBondContact O-N 2.99Å
64K98.8Very high98.6Very high63 Ų6360.4 Ų60.427%0.27433%0.325SS..Hα-helixtrans-62.2-36.9177-70.2179.7-178.9172.80112.3K25 L27 E31 I32 D34 L60 V61K25-K64 WeakPolarHBondContact CD-O 3.28Å; K25-K64 WeakPolarHBondContact CE-O 3.39Å; L27-K64 HydrophobicContact CD1-CB 4.47Å; E31-K64 PolarHBondContact O-NZ 3.32Å; I32-K64 PolarHBondContact O-NZ 3.33Å; D34-K64 PolarHBondContact O-NZ 3.35Å; L60-K64 HydrophobicContact CD2-CD 4.03Å; L60-K64 VanDerWaalsContact CD2-CE 3.41Å; L60-K64 PolarHBondContact O-N 2.99Å; V61-K64 PolarHBondContact O-N 3.38Å
65L98.8Very high98.7Very high0 Ų057 Ų570%030%0.304CS..Hα-helixtrans-97.62.8-175.7-69.2165.4000113.7I18 S21 K22 L27 I32 L47 V61 G62 A63 L67I18-L65 HydrophobicContact CG1-CD1 4.47Å; I18-L65 HydrophobicContact CG2-CD1 3.79Å; S21-L65 WeakPolarHBondContact CB-O 3.49Å; S21-L65 PolarHBondContact OG-O 3.1Å; K22-L65 HydrophobicContact CB-CD2 3.86Å; L27-L65 HydrophobicContact CD1-CD2 4.48Å; I32-L65 HydrophobicContact CD1-CD1 4.48Å; I32-L65 HydrophobicContact CD1-CD2 4.03Å; I32-L65 HydrophobicContact CG2-CD1 4.3Å; L47-L65 HydrophobicContact CD2-CD1 4.13Å; V61-L65 WeakPolarHBondContact O-CB 3.37Å; V61-L65 PolarHBondContact O-N 2.8Å; G62-L65 CarbonylContact O-C 3.59Å; G62-L65 PolarHBondContact O-N 3.2Å; A63-L65 VanDerWaalsContact C-N 3.27Å; A63-L65 PolarHBondContact O-N 3.33Å; L65-L67 VanDerWaalsContact C-N 3.28Å; L65-L67 HydrophobicContact CB-CD1 4.24Å; L65-L67 HydrophobicContact CB-CD2 3.91Å; L65-L67 HydrophobicContact CB-CG 3.74Å; L65-L67 HydrophobicContact CD1-CD1 4.42Å; L65-L67 PolarHBondContact O-N 3.23Å
66D98.6Very high98.7Very high131 Ų13156.7 Ų56.770%0.70130%0.296SS*.THydrogen-bonded Turntrans52.946.3-178.4-158.825.2000112.4G62 A63G62-D66 WeakPolarHBondContact O-CA 3.42Å; G62-D66 PolarHBondContact O-N 3.48Å; A63-D66 PolarHBondContact O-N 2.99Å
67L98.8Very high98.7Very high26 Ų2652.3 Ų52.314%0.13627%0.272CS..  trans-85144.6179.1-55-176.4000110.8I18 G62 L65 I72 L75I18-L67 HydrophobicContact CD1-CD1 4.15Å; I18-L67 HydrophobicContact CG1-CD1 3.92Å; I18-L67 HydrophobicContact CG1-CD2 3.97Å; G62-L67 PolarHBondContact O-N 2.93Å; L65-L67 VanDerWaalsContact C-N 3.28Å; L65-L67 HydrophobicContact CB-CD1 4.24Å; L65-L67 HydrophobicContact CB-CD2 3.91Å; L65-L67 HydrophobicContact CB-CG 3.74Å; L65-L67 HydrophobicContact CD1-CD1 4.42Å; L65-L67 PolarHBondContact O-N 3.23Å; L67-I72 HydrophobicContact CB-CG1 4.24Å; L67-L75 HydrophobicContact CD1-CD1 3.76Å
68D98.8Very high98.7Very high98 Ų9855.5 Ų55.552%0.52429%0.287SS..  trans-73.3172.9174.262.922.9000113.1D70 S71 I72D68-D70 VanDerWaalsContact C-N 3.33Å; D68-D70 PolarHBondContact O-N 3.29Å; D68-D70 PolarHBondContact OD1-N 2.99Å; D68-S71 PolarHBondContact O-N 2.86Å; D68-S71 WeakPolarHBondContact OD1-CB 3.43Å; D68-S71 PolarHBondContact OD1-N 3.02Å; D68-S71 PolarHBondContact OD1-OG 3.02Å; D68-I72 WeakPolarHBondContact O-CG1 3.29Å; D68-I72 PolarHBondContact O-N 2.72Å
69E98.6Very high98.7Very high171 Ų17155.9 Ų55.980%0.79929%0.29SS*.Hα-helixtrans-61.8-39.2-177.6-66-171.2165.600112.6I72 L73E69-I72 PolarHBondContact O-N 3.44Å; E69-L73 WeakPolarHBondContact O-CB 3.35Å; E69-L73 PolarHBondContact O-N 2.89Å
70D98.6Very high98.7Very high117 Ų11753.6 Ų53.663%0.62629%0.287SS*.Hα-helixtrans-65.5-41.8178.6-77.1-9000111.2D68 L73 L74D68-D70 VanDerWaalsContact C-N 3.33Å; D68-D70 PolarHBondContact O-N 3.29Å; D68-D70 PolarHBondContact OD1-N 2.99Å; D70-L73 PolarHBondContact O-N 3.41Å; D70-L74 WeakPolarHBondContact O-CB 3.4Å; D70-L74 VanDerWaalsContact O-CG 3.32Å; D70-L74 WeakPolarHBondContact O-CG 3.23Å; D70-L74 PolarHBondContact O-N 3.42Å
71S98.8Very high98.7Very high17 Ų1756.9 Ų56.912%0.11930%0.296CS..Hα-helixtrans-63-44.5174.9-64.70000111.7L14 D68 L73 L74 L75L14-S71 WeakPolarHBondContact CD1-OG 3.46Å; D68-S71 PolarHBondContact O-N 2.86Å; D68-S71 WeakPolarHBondContact OD1-CB 3.43Å; D68-S71 PolarHBondContact OD1-N 3.02Å; D68-S71 PolarHBondContact OD1-OG 3.02Å; S71-L73 VanDerWaalsContact C-N 3.29Å; S71-L73 PolarHBondContact O-N 3.35Å; S71-L74 PolarHBondContact O-N 2.85Å; S71-L75 WeakPolarHBondContact O-CG 3.4Å; S71-L75 PolarHBondContact O-N 3.28Å
72I98.7Very high98.7Very high31 Ų3158.5 Ų58.516%0.15931%0.312CS..Hα-helixtrans-63.2-38.2176.1-69.2169.5000110.7A58 R59 L67 D68 E69 Q76A58-I72 HydrophobicContact CB-CG2 4.18Å; R59-I72 HydrophobicContact CG-CG2 4.09Å; L67-I72 HydrophobicContact CB-CG1 4.24Å; D68-I72 WeakPolarHBondContact O-CG1 3.29Å; D68-I72 PolarHBondContact O-N 2.72Å; E69-I72 PolarHBondContact O-N 3.44Å; I72-Q76 WeakPolarHBondContact O-CG 3.47Å
73L98.6Very high98.7Very high83 Ų8361.9 Ų61.944%0.43533%0.334SS..Hα-helixtrans-68-45.6176.1-177.560.9000111.5M1 E69 D70 S71 L75 Q76M1-L73 HydrophobicContact CE-CD1 3.56Å; M1-L73 HydrophobicContact SD-CD1 4.08Å; E69-L73 WeakPolarHBondContact O-CB 3.35Å; E69-L73 PolarHBondContact O-N 2.89Å; D70-L73 PolarHBondContact O-N 3.41Å; S71-L73 VanDerWaalsContact C-N 3.29Å; S71-L73 PolarHBondContact O-N 3.35Å; L73-L75 VanDerWaalsContact C-N 3.27Å; L73-L75 PolarHBondContact O-N 3.01Å; L73-Q76 WeakPolarHBondContact O-CB 3.37Å; L73-Q76 PolarHBondContact O-N 3.39Å
74L98.6Very high98.6Very high40 Ų4061 Ų6121%0.20932%0.319CS..Hα-helixtrans-59.2-36.5177.2-79.1175000112.3I10 R11 L14 D70 S71 Q76 M77I10-L74 HydrophobicContact CG2-CD1 3.99Å; I10-L74 HydrophobicContact CG2-CD2 3.8Å; R11-L74 WeakPolarHBondContact CD-O 3.49Å; R11-L74 PolarHBondContact NH1-O 3.03Å; L14-L74 HydrophobicContact CD2-CB 3.73Å; L14-L74 HydrophobicContact CD2-CD1 4.27Å; D70-L74 WeakPolarHBondContact O-CB 3.4Å; D70-L74 VanDerWaalsContact O-CG 3.32Å; D70-L74 WeakPolarHBondContact O-CG 3.23Å; D70-L74 PolarHBondContact O-N 3.42Å; S71-L74 PolarHBondContact O-N 2.85Å; L74-Q76 PolarHBondContact O-N 3.4Å; L74-M77 HydrophobicContact CD2-SD 3.77Å; L74-M77 PolarHBondContact O-N 2.98Å
75L98.8Very high98.5Very high0 Ų064.6 Ų64.60%034%0.34CS..Hα-helixtrans-61.4-23.8174.8-78.1173000113.4L14 I18 L47 L53 A58 V61 L67 S71 L73L14-L75 HydrophobicContact CD2-CD2 4.45Å; L14-L75 HydrophobicContact CD2-CG 4.24Å; I18-L75 HydrophobicContact CD1-CD2 4.05Å; L47-L75 HydrophobicContact CD2-CD2 4.27Å; L53-L75 PolarHBondContact N-O 2.75Å; A58-L75 HydrophobicContact CB-CB 4.23Å; V61-L75 HydrophobicContact CG2-CD1 3.87Å; L67-L75 HydrophobicContact CD1-CD1 3.76Å; S71-L75 WeakPolarHBondContact O-CG 3.4Å; S71-L75 PolarHBondContact O-N 3.28Å; L73-L75 VanDerWaalsContact C-N 3.27Å; L73-L75 PolarHBondContact O-N 3.01Å
76Q98.7Very high98.5Very high27 Ų2770 Ų7013%0.12637%0.369CS..Hα-helixtrans-87.6-13.5179.4-60.517327.800113.6M1 L53 A58 I72 L73 L74M1-Q76 HydrophobicContact CB-CB 4.36Å; M1-Q76 HydrophobicContact CE-CB 4.2Å; M1-Q76 HydrophobicContact SD-CB 3.54Å; M1-Q76 VanDerWaalsContact SD-CB 3.54Å; L53-Q76 WeakPolarHBondContact O-CA 3.49Å; A58-Q76 HydrophobicContact CB-CG 3.65Å; I72-Q76 WeakPolarHBondContact O-CG 3.47Å; L73-Q76 WeakPolarHBondContact O-CB 3.37Å; L73-Q76 PolarHBondContact O-N 3.39Å; L74-Q76 PolarHBondContact O-N 3.4Å
77M98.7Very high98.4Very high27 Ų2773.8 Ų73.813%0.13337%0.374CS..SBendtrans-75.7141.8-179.5-60.6-175.174.800111.3M1 Q3 S4 Q5 R11 A52 L74 P79M1-M77 HydrophobicContact SD-CG 4.25Å; Q3-M77 HydrophobicContact CB-CE 3.88Å; Q3-M77 HydrophobicContact CB-CG 4.46Å; S4-M77 WeakPolarHBondContact O-CE 3.34Å; Q5-M77 HydrophobicContact CG-CB 4.03Å; Q5-M77 HydrophobicContact CG-CE 4.07Å; Q5-M77 HydrophobicContact CG-SD 4.13Å; Q5-M77 PolarHBondContact OE1-SD 3.21Å; Q5-M77 VanDerWaalsContact OE1-SD 3.4Å; R11-M77 PolarHBondContact NH1-O 3.27Å; A52-M77 WeakPolarHBondContact CB-O 3.39Å; L74-M77 HydrophobicContact CD2-SD 3.77Å; L74-M77 PolarHBondContact O-N 2.98Å; M77-P79 WeakPolarHBondContact O-CD 3.45Å
78I98.7Very high98.3Very high71 Ų7176.2 Ų76.236%0.36439%0.386SS..BIsolated β-bridgetrans-67117.3172.1-58.8171.4000107.7Q3 S4 Q5Q3-I78 PolarHBondContact O-N 2.86Å; S4-I78 CarbonylContact C-O 3.54Å; S4-I78 VanDerWaalsContact CA-O 3.3Å; S4-I78 WeakPolarHBondContact CA-O 3.4Å; Q5-I78 PolarHBondContact N-O 2.98Å
79P98.6Very high98.3Very high8 Ų872 Ų725%0.05236%0.364CS..PPolyproline II helixtrans-78.9156.6-171.730.1-33.6000112.4G49 M77 R81G49-P79 WeakPolarHBondContact O-CB 3.39Å; G49-P79 WeakPolarHBondContact O-CG 3.32Å; M77-P79 WeakPolarHBondContact O-CD 3.45Å; P79-R81 HydrophobicContact CG-CG 3.96Å; P79-R81 PolarHBondContact O-N 3.32Å; P79-R81 VanDerWaalsContact O-N 3.14Å
80L98.6Very high98.3Very high80 Ų8070.6 Ų70.642%0.41937%0.367SS..  trans-71.599.9154.1-179.161.5000107.7I6 R8I6-L80 WeakPolarHBondContact O-CD2 3.49Å; R8-L80 HydrophobicContact CB-CB 4.37Å; R8-L80 HydrophobicContact CB-CD2 4.37Å; R8-L80 HydrophobicContact CB-CG 4.4Å
81R98.6Very high98.3Very high126 Ų12668.3 Ų68.348%0.47536%0.355SS..  trans-71.8152.6-176.5-63.5-176.8179.485.7-4.5111.8Q50 P79Q50-R81 WeakPolarHBondContact O-CD 3.49Å; Q50-R81 WeakPolarHBondContact O-CG 3.49Å; Q50-R81 PolarHBondContact O-NE 3.46Å; P79-R81 HydrophobicContact CG-CG 3.96Å; P79-R81 PolarHBondContact O-N 3.32Å; P79-R81 VanDerWaalsContact O-N 3.14Å
82G98.4Very high98.3Very high33 Ų3371.2 Ų71.234%0.3437%0.374SS..  trans132.191.5178.100000110.7R8R8-G82 PolarHBondContact NH1-O 3.36Å; R8-G82 VanDerWaalsContact NH1-O 3.17Å
83C98.5Very high98.3Very high72 Ų7274.5 Ų74.549%0.48640%0.395SS..  trans-85.5-22.1-175.1610000114.6Q50Q50-C83 HydrophobicContact CG-CB 4.2Å
84I98.4Very high98.3Very high61 Ų6174.2 Ų74.231%0.31339%0.393SS..  trans-76.3128.3178.7-58.7168.2000108R8 P89 M94R8-I84 PolarHBondContact NH1-O 2.96Å; I84-P89 HydrophobicContact CG2-CB 4.38Å; I84-M94 HydrophobicContact CG1-CE 3.9Å
85D96.3Very high98.3Very high137 Ų13776.1 Ų76.173%0.73340%0.398SS*.THydrogen-bonded Turntrans-61.8-61.9-173.1-174.742.3000111.9R8R8-D85 PolarHBondContact NH2-O 3.47Å; R8-D85 IonicContact NH2-OD1 2.89Å; R8-D85 PolarHBondContact NH2-OD1 3.01Å
86D97.5Very high98.3Very high113 Ų11382 Ų8260%0.60442%0.42SS*.THydrogen-bonded Turntrans-128.578.8175.6-177.726.7000112.2I88D86-I88 PolarHBondContact O-N 2.82Å
87R96.5Very high98.3Very high212 Ų21285.4 Ų85.480%0.843%0.434SS*.SBendtrans60.9-52.7168.4-57.3168.7-178.4168.62.5116.6
88I98.2Very high98.3Very high76 Ų7687 Ų8739%0.3944%0.439SS..SBendtrans-104.1121.3178.4-48-52.5000108.2D86 Y95 Y98D86-I88 PolarHBondContact O-N 2.82Å; I88-Y95 HydrophobicContact CG2-CD2 4.34Å; I88-Y95 HydrophobicContact CG2-CE2 4.07Å; I88-Y98 HydrophobicContact CD1-CE1 4.17Å; I88-Y98 HydrophobicContact CD1-CE2 3.69Å; I88-Y98 VanDerWaalsContact CD1-CZ 3.44Å; I88-Y98 WeakPolarHBondContact CD1-OH 3.5Å; I88-Y98 HydrophobicContact CG2-CD1 4.46Å; I88-Y98 HydrophobicContact CG2-CE1 4.26Å
89P98.2Very high98.3Very high9 Ų987.4 Ų87.46%0.05844%0.44CS..  trans-67.4138.4178.128.8-34.5000110.7I84 M94 Y95 Y98I84-P89 HydrophobicContact CG2-CB 4.38Å; P89-M94 HydrophobicContact CB-CB 3.66Å; P89-M94 HydrophobicContact CG-CB 4.23Å; P89-Y95 HydrophobicContact CG-CD2 4.43Å; P89-Y95 WeakPolarHBondContact O-CD2 3.5Å; P89-Y98 HydrophobicContact CG-CG 4.4Å
90T98.3Very high98.3Very high142 Ų14291.7 Ų91.787%0.87146%0.46SS*.  trans-93.1-24.317453.80000112.5
91D98.6Very high98.3Very high69 Ų6992.9 Ų92.937%0.36947%0.467SS..SBendtrans-63.3127.2174.6171.3-102.8000110.8T93 M94 Y95D91-T93 VanDerWaalsContact C-N 3.29Å; D91-T93 PolarHBondContact O-N 2.87Å; D91-T93 WeakPolarHBondContact OD1-CA 3.35Å; D91-T93 WeakPolarHBondContact OD1-CB 3.3Å; D91-T93 PolarHBondContact OD1-N 2.9Å; D91-M94 HydrophobicContact CB-CB 4.22Å; D91-M94 HydrophobicContact CB-CG 4.23Å; D91-M94 HydrophobicContact CB-SD 4.29Å; D91-M94 PolarHBondContact O-N 2.91Å; D91-M94 WeakPolarHBondContact OD1-CG 3.46Å; D91-M94 PolarHBondContact OD1-N 2.66Å; D91-Y95 VanDerWaalsContact O-CB 3.28Å; D91-Y95 WeakPolarHBondContact O-CB 3.33Å; D91-Y95 PolarHBondContact O-N 3.2Å
92P98.7Very high98.3Very high79 Ų7993 Ų9351%0.51347%0.472SS..Hα-helixtrans-57.6-37.2-178.6-2835.9000114.3Y95 R96P92-Y95 PolarHBondContact O-N 3.11Å; P92-R96 WeakPolarHBondContact O-CG 3.44Å; P92-R96 PolarHBondContact O-N 3.14Å; P92-R96 PolarHBondContact O-NH1 2.85Å
93T98.6Very high98.3Very high99 Ų9995.4 Ų95.461%0.60748%0.48SS*.Hα-helixtrans-66.6-48.3-178.4-460000110.3D91 F97D91-T93 VanDerWaalsContact C-N 3.29Å; D91-T93 PolarHBondContact O-N 2.87Å; D91-T93 WeakPolarHBondContact OD1-CA 3.35Å; D91-T93 WeakPolarHBondContact OD1-CB 3.3Å; D91-T93 PolarHBondContact OD1-N 2.9Å; T93-F97 VanDerWaalsContact O-CD2 3.24Å; T93-F97 WeakPolarHBondContact O-CD2 3.42Å; T93-F97 WeakPolarHBondContact O-CE2 3.42Å
94M98.7Very high98.3Very high77 Ų7798.5 Ų98.538%0.37948%0.483SS..Hα-helixtrans-64.5-40174.2-66.2-178.175.100112I84 P89 D91 R96 F97 Y98I84-M94 HydrophobicContact CG1-CE 3.9Å; P89-M94 HydrophobicContact CB-CB 3.66Å; P89-M94 HydrophobicContact CG-CB 4.23Å; D91-M94 HydrophobicContact CB-CB 4.22Å; D91-M94 HydrophobicContact CB-CG 4.23Å; D91-M94 HydrophobicContact CB-SD 4.29Å; D91-M94 PolarHBondContact O-N 2.91Å; D91-M94 WeakPolarHBondContact OD1-CG 3.46Å; D91-M94 PolarHBondContact OD1-N 2.66Å; M94-R96 VanDerWaalsContact C-N 3.3Å; M94-R96 PolarHBondContact O-N 3.4Å; M94-F97 PolarHBondContact O-N 3.07Å; M94-Y98 PolarHBondContact O-N 2.83Å
95Y98.7Very high98.3Very high81 Ų8197 Ų9732%0.31848%0.482SS..Hα-helixtrans-62.1-33.5-177.9-173.1-89000113.1I88 P89 D91 P92 F97 Y98 E99I88-Y95 HydrophobicContact CG2-CD2 4.34Å; I88-Y95 HydrophobicContact CG2-CE2 4.07Å; P89-Y95 HydrophobicContact CG-CD2 4.43Å; P89-Y95 WeakPolarHBondContact O-CD2 3.5Å; D91-Y95 VanDerWaalsContact O-CB 3.28Å; D91-Y95 WeakPolarHBondContact O-CB 3.33Å; D91-Y95 PolarHBondContact O-N 3.2Å; P92-Y95 PolarHBondContact O-N 3.11Å; Y95-F97 VanDerWaalsContact C-N 3.29Å; Y95-F97 PolarHBondContact O-N 3.05Å; Y95-Y98 HydrophobicContact CD2-CD1 4.35Å; Y95-Y98 HydrophobicContact CE2-CD1 4.07Å; Y95-Y98 CarbonylContact O-C 3.54Å; Y95-Y98 WeakPolarHBondContact O-CB 3.18Å; Y95-Y98 PolarHBondContact O-N 3.1Å; Y95-Y98 VanDerWaalsContact O-N 3.11Å; Y95-E99 HydrophobicContact CD1-CB 4.32Å; Y95-E99 HydrophobicContact CE1-CB 4.14Å; Y95-E99 WeakPolarHBondContact O-CB 3.33Å; Y95-E99 PolarHBondContact O-N 2.99Å
96R98.7Very high98.4Very high123 Ų12395.9 Ų95.946%0.46448%0.48SS..Hα-helixtrans-61.9-35.6177.3-65.3-57.2172.7-83.29.7112.8P92 M94 E99 M100P92-R96 WeakPolarHBondContact O-CG 3.44Å; P92-R96 PolarHBondContact O-N 3.14Å; P92-R96 PolarHBondContact O-NH1 2.85Å; M94-R96 VanDerWaalsContact C-N 3.3Å; M94-R96 PolarHBondContact O-N 3.4Å; R96-E99 PolarHBondContact O-N 3.32Å; R96-M100 VanDerWaalsContact O-CG 3.29Å; R96-M100 WeakPolarHBondContact O-CG 3.45Å; R96-M100 PolarHBondContact O-N 2.87Å
97F98.6Very high98.5Very high98 Ų9893.6 Ų93.643%0.4347%0.471SS..Hα-helixtrans-69.2-37.7174.3-61-77.8000112.1T93 M94 Y95 M100 L101 I144T93-F97 VanDerWaalsContact O-CD2 3.24Å; T93-F97 WeakPolarHBondContact O-CD2 3.42Å; T93-F97 WeakPolarHBondContact O-CE2 3.42Å; M94-F97 PolarHBondContact O-N 3.07Å; Y95-F97 VanDerWaalsContact C-N 3.29Å; Y95-F97 PolarHBondContact O-N 3.05Å; F97-M100 HydrophobicContact CD1-CE 4.43Å; F97-M100 HydrophobicContact CD1-SD 4.16Å; F97-M100 PolarHBondContact O-N 3.5Å; F97-L101 PolarHBondContact O-N 2.92Å; F97-I144 HydrophobicContact CE1-CD1 3.94Å; F97-I144 HydrophobicContact CE1-CG1 3.98Å; F97-I144 HydrophobicContact CZ-CD1 4.44Å
98Y98.6Very high98.6Very high61 Ų6187.8 Ų87.824%0.23946%0.455CS..Hα-helixtrans-63.4-42.4172.5177.4-93.5000111.7I88 P89 M94 Y95 M100 L101 Q102I88-Y98 HydrophobicContact CD1-CE1 4.17Å; I88-Y98 HydrophobicContact CD1-CE2 3.69Å; I88-Y98 VanDerWaalsContact CD1-CZ 3.44Å; I88-Y98 WeakPolarHBondContact CD1-OH 3.5Å; I88-Y98 HydrophobicContact CG2-CD1 4.46Å; I88-Y98 HydrophobicContact CG2-CE1 4.26Å; P89-Y98 HydrophobicContact CG-CG 4.4Å; M94-Y98 PolarHBondContact O-N 2.83Å; Y95-Y98 HydrophobicContact CD2-CD1 4.35Å; Y95-Y98 HydrophobicContact CE2-CD1 4.07Å; Y95-Y98 CarbonylContact O-C 3.54Å; Y95-Y98 WeakPolarHBondContact O-CB 3.18Å; Y95-Y98 PolarHBondContact O-N 3.1Å; Y95-Y98 VanDerWaalsContact O-N 3.11Å; Y98-M100 PolarHBondContact O-N 3.48Å; Y98-L101 WeakPolarHBondContact O-CB 3.41Å; Y98-L101 PolarHBondContact O-N 3.04Å; Y98-L101 VanDerWaalsContact O-N 3.1Å; Y98-Q102 HydrophobicContact CD1-CG 4.22Å; Y98-Q102 HydrophobicContact CE1-CG 3.62Å; Y98-Q102 PolarHBondContact O-N 2.9Å; Y98-Q102 PolarHBondContact OH-NE2 3.05Å
99E98.6Very high98.7Very high80 Ų8090.4 Ų90.437%0.37446%0.463SS..Hα-helixtrans-62.9-39.3177-174.3175.582.700112.1Y95 R96 L101 Q102 V103Y95-E99 HydrophobicContact CD1-CB 4.32Å; Y95-E99 HydrophobicContact CE1-CB 4.14Å; Y95-E99 WeakPolarHBondContact O-CB 3.33Å; Y95-E99 PolarHBondContact O-N 2.99Å; R96-E99 PolarHBondContact O-N 3.32Å; E99-L101 PolarHBondContact O-N 3.28Å; E99-Q102 WeakPolarHBondContact O-CB 3.45Å; E99-Q102 PolarHBondContact O-N 3.36Å; E99-V103 HydrophobicContact CG-CG2 4.48Å; E99-V103 WeakPolarHBondContact O-CG2 3.41Å; E99-V103 PolarHBondContact O-N 2.95Å
100M98.8Very high98.7Very high97 Ų9792.8 Ų92.848%0.47848%0.484SS..Hα-helixtrans-55.9-39.3172.2-69.5168.6-164.600111.8R96 F97 Y98 V103 Y104R96-M100 VanDerWaalsContact O-CG 3.29Å; R96-M100 WeakPolarHBondContact O-CG 3.45Å; R96-M100 PolarHBondContact O-N 2.87Å; F97-M100 HydrophobicContact CD1-CE 4.43Å; F97-M100 HydrophobicContact CD1-SD 4.16Å; F97-M100 PolarHBondContact O-N 3.5Å; Y98-M100 PolarHBondContact O-N 3.48Å; M100-V103 PolarHBondContact O-N 3Å; M100-Y104 WeakPolarHBondContact O-CB 3.45Å; M100-Y104 PolarHBondContact O-N 3.38Å
101L98.5Very high98.7Very high106 Ų10689.6 Ų89.656%0.55546%0.461SS*.Hα-helixtrans-69.8-37.4175.4-64.9178.9000112.3F97 Y98 E99 V103 G105 L108F97-L101 PolarHBondContact O-N 2.92Å; Y98-L101 WeakPolarHBondContact O-CB 3.41Å; Y98-L101 PolarHBondContact O-N 3.04Å; Y98-L101 VanDerWaalsContact O-N 3.1Å; E99-L101 PolarHBondContact O-N 3.28Å; L101-V103 VanDerWaalsContact C-N 3.33Å; L101-G105 WeakPolarHBondContact O-CA 3.4Å; L101-G105 PolarHBondContact O-N 3.4Å; L101-L108 HydrophobicContact CD2-CD1 4.48Å
102Q98.5Very high98.7Very high127 Ų12787.6 Ų87.659%0.59345%0.451SS*.Hα-helixtrans-63.4-38.5174.7-79-72.2-6.300112.3Y98 E99Y98-Q102 HydrophobicContact CD1-CG 4.22Å; Y98-Q102 HydrophobicContact CE1-CG 3.62Å; Y98-Q102 PolarHBondContact O-N 2.9Å; Y98-Q102 PolarHBondContact OH-NE2 3.05Å; E99-Q102 WeakPolarHBondContact O-CB 3.45Å; E99-Q102 PolarHBondContact O-N 3.36Å
103V98.8Very high98.7Very high85 Ų8586.3 Ų86.352%0.51544%0.439SS..Hα-helixtrans-79.7-46.3179.8177.10000112.1E99 M100 L101E99-V103 HydrophobicContact CG-CG2 4.48Å; E99-V103 WeakPolarHBondContact O-CG2 3.41Å; E99-V103 PolarHBondContact O-N 2.95Å; M100-V103 PolarHBondContact O-N 3Å; L101-V103 VanDerWaalsContact C-N 3.33Å
104Y98.8Very high98.7Very high137 Ų13788.7 Ų88.754%0.53744%0.443SS..Hα-helixtrans-108.90-169.4-68.6-74.4000114.8M100 T106 T107 L108M100-Y104 WeakPolarHBondContact O-CB 3.45Å; M100-Y104 PolarHBondContact O-N 3.38Å; Y104-T106 VanDerWaalsContact C-N 3.33Å; Y104-T106 PolarHBondContact O-N 3.12Å; Y104-T107 WeakPolarHBondContact O-CB 3.43Å; Y104-T107 PolarHBondContact O-N 3.45Å; Y104-T107 VanDerWaalsContact O-N 3.13Å; Y104-L108 WeakPolarHBondContact O-CB 3.37Å; Y104-L108 WeakPolarHBondContact O-CG 3.45Å; Y104-L108 PolarHBondContact O-N 2.88Å
105G98.7Very high98.7Very high29 Ų2991.6 Ų91.630%0.29945%0.453SS..Hα-helixtrans-57.4-43.1-176.100000113.4L101 K109L101-G105 WeakPolarHBondContact O-CA 3.4Å; L101-G105 PolarHBondContact O-N 3.4Å; G105-K109 PolarHBondContact O-N 3.22Å; G105-K109 VanDerWaalsContact O-N 3.11Å
106T98.8Very high98.7Very high113 Ų11393 Ų9369%0.69346%0.461SS*.Hα-helixtrans-69.4-39.5176.149.70000112.2Y104 K109 A110Y104-T106 VanDerWaalsContact C-N 3.33Å; Y104-T106 PolarHBondContact O-N 3.12Å; T106-K109 PolarHBondContact O-N 3.23Å; T106-A110 PolarHBondContact O-N 2.63Å
107T98.9Very high98.7Very high65 Ų6588.4 Ų88.440%0.39945%0.452SS..Hα-helixtrans-62.5-46.3174.4-54.60000111.8Y104 K109 A110 L111Y104-T107 WeakPolarHBondContact O-CB 3.43Å; Y104-T107 PolarHBondContact O-N 3.45Å; Y104-T107 VanDerWaalsContact O-N 3.13Å; T107-K109 VanDerWaalsContact C-N 3.34Å; T107-K109 PolarHBondContact O-N 3.36Å; T107-A110 PolarHBondContact O-N 3.47Å; T107-L111 HydrophobicContact CG2-CD1 3.93Å; T107-L111 HydrophobicContact CG2-CG 4.34Å; T107-L111 WeakPolarHBondContact O-CB 3.22Å; T107-L111 WeakPolarHBondContact O-CG 3.44Å; T107-L111 PolarHBondContact O-N 3.04Å
108L98.9Very high98.7Very high90 Ų9088.4 Ų88.447%0.47146%0.456SS..Hα-helixtrans-57.8-47.6176.4-73.6170.6000110.6L101 Y104 A110 L111 V112L101-L108 HydrophobicContact CD2-CD1 4.48Å; Y104-L108 WeakPolarHBondContact O-CB 3.37Å; Y104-L108 WeakPolarHBondContact O-CG 3.45Å; Y104-L108 PolarHBondContact O-N 2.88Å; L108-A110 PolarHBondContact O-N 3Å; L108-L111 PolarHBondContact O-N 3.31Å; L108-V112 WeakPolarHBondContact O-CB 3.39Å; L108-V112 WeakPolarHBondContact O-CG2 3.33Å; L108-V112 PolarHBondContact O-N 3.25Å
109K98.9Very high98.7Very high131 Ų13185.8 Ų85.857%0.5745%0.448SS*.Hα-helixtrans-57.1-48.6176.3177.9176.7170.462.70112G105 T106 T107 V112 H113G105-K109 PolarHBondContact O-N 3.22Å; G105-K109 VanDerWaalsContact O-N 3.11Å; T106-K109 PolarHBondContact O-N 3.23Å; T107-K109 VanDerWaalsContact C-N 3.34Å; T107-K109 PolarHBondContact O-N 3.36Å; K109-V112 PolarHBondContact O-N 2.65Å; K109-H113 PolarHBondContact NZ-NE2 3.45Å; K109-H113 PolarHBondContact O-CD2 3.41Å; K109-H113 VanDerWaalsContact O-CD2 3.32Å; K109-H113 PolarHBondContact O-N 2.86Å; K109-H113 VanDerWaalsContact O-N 3.09Å
110A98.9Very high98.8Very high59 Ų5986.9 Ų86.949%0.48846%0.455SS..Hα-helixtrans-62.3-47.6-179.400000112T106 T107 L108 V112 H113 E114T106-A110 PolarHBondContact O-N 2.63Å; T107-A110 PolarHBondContact O-N 3.47Å; L108-A110 PolarHBondContact O-N 3Å; A110-V112 PolarHBondContact O-N 3.3Å; A110-H113 PolarHBondContact O-N 2.73Å; A110-E114 WeakPolarHBondContact O-CB 3.39Å; A110-E114 PolarHBondContact O-N 3.11Å
111L98.9Very high98.8Very high75 Ų7585.4 Ų85.439%0.39345%0.449SS..Hα-helixtrans-67.3-35.8179.9-68.6178.1000112.9T107 L108 K115T107-L111 HydrophobicContact CG2-CD1 3.93Å; T107-L111 HydrophobicContact CG2-CG 4.34Å; T107-L111 WeakPolarHBondContact O-CB 3.22Å; T107-L111 WeakPolarHBondContact O-CG 3.44Å; T107-L111 PolarHBondContact O-N 3.04Å; L108-L111 PolarHBondContact O-N 3.31Å; L111-K115 VanDerWaalsContact O-CB 3.31Å; L111-K115 WeakPolarHBondContact O-CB 3.35Å; L111-K115 VanDerWaalsContact O-CG 3.26Å; L111-K115 WeakPolarHBondContact O-CG 3.46Å; L111-K115 PolarHBondContact O-N 2.79Å
112V98.8Very high98.7Very high27 Ų2780.9 Ų80.916%0.16443%0.425CS..Hα-helixtrans-62.1-47.6173.8166.60000110L108 K109 A110 E114 K115 F116 I121L108-V112 WeakPolarHBondContact O-CB 3.39Å; L108-V112 WeakPolarHBondContact O-CG2 3.33Å; L108-V112 PolarHBondContact O-N 3.25Å; K109-V112 PolarHBondContact O-N 2.65Å; A110-V112 PolarHBondContact O-N 3.3Å; V112-E114 PolarHBondContact O-N 3.42Å; V112-K115 PolarHBondContact O-N 3.13Å; V112-F116 HydrophobicContact CG1-CD2 4.47Å; V112-F116 WeakPolarHBondContact O-CB 3.16Å; V112-F116 WeakPolarHBondContact O-CD2 3.3Å; V112-F116 PolarHBondContact O-N 3Å; V112-I121 HydrophobicContact CG1-CD1 4.1Å; V112-I121 HydrophobicContact CG1-CG1 4.04Å; V112-I121 HydrophobicContact CG2-CD1 4.3Å; V112-I121 HydrophobicContact CG2-CG1 3.75Å
113H98.9Very high98.7Very high53 Ų5378.7 Ų78.725%0.24543%0.43CS..Hα-helixtrans-65.7-38.1179.3-67.9-30.8000113.3K109 A110 G117 D118 G119K109-H113 PolarHBondContact NZ-NE2 3.45Å; K109-H113 PolarHBondContact O-CD2 3.41Å; K109-H113 VanDerWaalsContact O-CD2 3.32Å; K109-H113 PolarHBondContact O-N 2.86Å; K109-H113 VanDerWaalsContact O-N 3.09Å; A110-H113 PolarHBondContact O-N 2.73Å; H113-G117 WeakPolarHBondContact CA-O 3.44Å; H113-G117 PolarHBondContact ND1-O 3.45Å; H113-G117 VanDerWaalsContact O-CA 3.25Å; H113-G117 WeakPolarHBondContact O-CA 3.48Å; H113-G117 PolarHBondContact O-N 3.03Å; H113-D118 IonicContact CE1-OD1 2.73Å; H113-G119 PolarHBondContact CE1-O 3.26Å
114E98.8Very high98.7Very high149 Ų14982 Ų8270%0.69644%0.442SS*.Hα-helixtrans-64.3-42.3175.2-175.3178.698.400112.3A110 V112A110-E114 WeakPolarHBondContact O-CB 3.39Å; A110-E114 PolarHBondContact O-N 3.11Å; V112-E114 PolarHBondContact O-N 3.42Å
115K98.7Very high98.6Very high138 Ų13880.4 Ų80.460%0.644%0.443SS*.Hα-helixtrans-86.8-29.3-172.8-66.9178.2-171.3-53.50114.3L111 V112L111-K115 VanDerWaalsContact O-CB 3.31Å; L111-K115 WeakPolarHBondContact O-CB 3.35Å; L111-K115 VanDerWaalsContact O-CG 3.26Å; L111-K115 WeakPolarHBondContact O-CG 3.46Å; L111-K115 PolarHBondContact O-N 2.79Å; V112-K115 PolarHBondContact O-N 3.13Å
116F98.7Very high98.6Very high111 Ų11182.4 Ų82.449%0.48744%0.444SS..Hα-helixtrans-122.7-26.5-172.4-60.9-90.2000113.6V112 Y150V112-F116 HydrophobicContact CG1-CD2 4.47Å; V112-F116 WeakPolarHBondContact O-CB 3.16Å; V112-F116 WeakPolarHBondContact O-CD2 3.3Å; V112-F116 PolarHBondContact O-N 3Å; F116-Y150 HydrophobicContact CB-CD1 4Å; F116-Y150 HydrophobicContact CB-CD2 3.76Å; F116-Y150 HydrophobicContact CB-CE1 3.91Å; F116-Y150 HydrophobicContact CB-CE2 3.7Å; F116-Y150 HydrophobicContact CB-CG 3.91Å; F116-Y150 HydrophobicContact CD1-CD1 4.15Å; F116-Y150 AromaticContact CD1-CG 4Å; F116-Y150 HydrophobicContact CD1-CG 4Å; F116-Y150 HydrophobicContact CG-CD1 4.49Å; F116-Y150 HydrophobicContact CG-CD2 4.31Å; F116-Y150 HydrophobicContact CG-CG 4.2Å; F116-Y150 WeakPolarHBondContact O-CE1 3.36Å; F116-Y150 VanDerWaalsContact O-CZ 3.24Å; F116-Y150 PolarHBondContact O-OH 2.82Å
117G98.5Very high98.6Very high25 Ų2584.5 Ų84.526%0.25844%0.443SS..  trans104.3-173.2-173.100000113.9H113 G119H113-G117 WeakPolarHBondContact CA-O 3.44Å; H113-G117 PolarHBondContact ND1-O 3.45Å; H113-G117 VanDerWaalsContact O-CA 3.25Å; H113-G117 WeakPolarHBondContact O-CA 3.48Å; H113-G117 PolarHBondContact O-N 3.03Å; G117-G119 PolarHBondContact O-N 2.9Å
118D98.8Very high98.6Very high98 Ų9885 Ų8552%0.52444%0.444SS..SBendtrans-66.2132.9176.8-17115.6000110.9H113 Y150 P152 T153H113-D118 IonicContact CE1-OD1 2.73Å; D118-Y150 PolarHBondContact O-OH 3Å; D118-P152 CarbonylContact O-C 3.58Å; D118-P152 WeakPolarHBondContact O-CA 3.39Å; D118-T153 PolarHBondContact O-N 2.84Å
119G98.4Very high98.5Very high6 Ų683.2 Ų83.26%0.06243%0.434CS..EExtended strand (participates in β ladder)trans148.5-162-17000000113.5H113 G117 L151 T153H113-G119 PolarHBondContact CE1-O 3.26Å; G117-G119 PolarHBondContact O-N 2.9Å; G119-L151 CarbonylContact C-O 3.6Å; G119-L151 WeakPolarHBondContact CA-O 2.99Å; G119-T153 WeakPolarHBondContact CA-OG1 3.38Å
120I98.8Very high98.5Very high103 Ų10381.5 Ų81.553%0.52844%0.435SS..EExtended strand (participates in β ladder)trans-137.4161.2-179.662.7169000112.2Y150 L151I120-Y150 WeakPolarHBondContact O-CA 3.36Å; I120-Y150 WeakPolarHBondContact O-CD2 3.21Å; I120-L151 HydrophobicContact CD1-CD1 4.38Å; I120-L151 HydrophobicContact CG1-CB 4.07Å; I120-L151 HydrophobicContact CG1-CD1 4.42Å; I120-L151 PolarHBondContact N-O 2.94Å; I120-L151 PolarHBondContact O-N 2.99Å
121I98.8Very high98.5Very high67 Ų6784.6 Ų84.634%0.34444%0.437SS..EExtended strand (participates in β ladder)trans-92.2117.6162.5-56.4-54.7000107.6V112 Y150V112-I121 HydrophobicContact CG1-CD1 4.1Å; V112-I121 HydrophobicContact CG1-CG1 4.04Å; V112-I121 HydrophobicContact CG2-CD1 4.3Å; V112-I121 HydrophobicContact CG2-CG1 3.75Å; I121-Y150 HydrophobicContact CD1-CD2 4.38Å
122S98.4Very high98.5Very high10 Ų1087.9 Ų87.97%0.0745%0.448CS..EExtended strand (participates in β ladder)trans-64.2139.4-175.5-171.60000112I124 N125 F126 K149S122-I124 PolarHBondContact OG-N 3.19Å; S122-I124 VanDerWaalsContact OG-N 3.13Å; S122-N125 PolarHBondContact OG-N 3.13Å; S122-F126 WeakPolarHBondContact O-CB 3.5Å; S122-K149 VanDerWaalsContact CB-O 3.26Å; S122-K149 WeakPolarHBondContact CB-O 3.39Å; S122-K149 PolarHBondContact N-O 2.86Å
123A98.1Very high98.5Very high82 Ų8289.4 Ų89.468%0.67846%0.457SS*.EExtended strand (participates in β ladder)trans-98.69.4167.500000113.1F126A123-F126 VanDerWaalsContact C-CB 3.48Å
124I98.1Very high98.4Very high153 Ų15391 Ų9179%0.78548%0.48SS*.EExtended strand (participates in β ladder)trans-111.8-55.8178.3-59.4-62.4000110.8S122 F126S122-I124 PolarHBondContact OG-N 3.19Å; S122-I124 VanDerWaalsContact OG-N 3.13Å; I124-F126 PolarHBondContact O-N 2.99Å
125N97.8Very high98.4Very high105 Ų10585.3 Ų85.356%0.56145%0.454SS*.EExtended strand (participates in β ladder)trans-81.976.6165.8-171.6-12.4000107.6S122 K149S122-N125 PolarHBondContact OG-N 3.13Å; N125-K149 HydrophobicContact CB-CB 3.87Å; N125-K149 PolarHBondContact O-N 2.95Å
126F98.7Very high98.4Very high70 Ų7084.8 Ų84.831%0.30747%0.465SS..EExtended strand (participates in β ladder)trans-149.9147.5-161.5176.6-98.7000111.1S122 A123 I124 L128 L146 D147S122-F126 WeakPolarHBondContact O-CB 3.5Å; A123-F126 VanDerWaalsContact C-CB 3.48Å; I124-F126 PolarHBondContact O-N 2.99Å; F126-L128 HydrophobicContact CE1-CB 3.76Å; F126-L128 HydrophobicContact CZ-CB 4Å; F126-L146 HydrophobicContact CE2-CB 3.98Å; F126-L146 HydrophobicContact CZ-CB 4.19Å; F126-L146 HydrophobicContact CZ-CD2 3.89Å; F126-D147 CarbonylContact C-O 3.48Å; F126-D147 VanDerWaalsContact CA-O 3.31Å; F126-D147 WeakPolarHBondContact CA-O 3.25Å; F126-D147 WeakPolarHBondContact CD2-O 3.39Å
127K97.8Very high98.3Very high157 Ų15788.6 Ų88.668%0.68348%0.484SS*.EExtended strand (participates in β ladder)trans-137.6150.3171.4-60.2179.1-174.3175.10110.1D147K127-D147 PolarHBondContact N-O 2.82Å; K127-D147 PolarHBondContact O-N 3.37Å
128L98.5Very high98.2Very high77 Ų7790.1 Ų90.140%0.40350%0.5SS..EExtended strand (participates in β ladder)trans-131.1140.3175.7178.6153.4000109.6F126 V130 I144 T145 L146F126-L128 HydrophobicContact CE1-CB 3.76Å; F126-L128 HydrophobicContact CZ-CB 4Å; L128-V130 HydrophobicContact CD2-CG2 4.06Å; L128-I144 HydrophobicContact CD1-CG2 4.4Å; L128-I144 HydrophobicContact CG-CG2 4.34Å; L128-T145 WeakPolarHBondContact CA-O 3.19Å; L128-L146 HydrophobicContact CD1-CD2 3.66Å; L128-L146 HydrophobicContact CG-CD2 4.16Å
129D98.3Very high98.2Very high52 Ų5288.2 Ų88.228%0.27850%0.503SS..EExtended strand (participates in β ladder)trans-136.1156.2170.287.9-97.9000111.5K131 I144 T145D129-K131 WeakPolarHBondContact OD2-CD 3.31Å; D129-K131 WeakPolarHBondContact OD2-CE 3.42Å; D129-K131 WeakPolarHBondContact OD2-CG 3.49Å; D129-K131 IonicContact OD2-NZ 3.79Å; D129-I144 WeakPolarHBondContact O-CA 3.49Å; D129-T145 PolarHBondContact N-O 3.32Å; D129-T145 PolarHBondContact O-N 2.98Å; D129-T145 WeakPolarHBondContact OD1-CB 3.48Å; D129-T145 PolarHBondContact OD1-OG1 3.4Å
130V98.5Very high98.2Very high95 Ų9594.2 Ų94.258%0.57653%0.53SS*.EExtended strand (participates in β ladder)trans-128.7124.6175.5-1770000108.2L128 I144L128-V130 HydrophobicContact CD2-CG2 4.06Å; V130-I144 HydrophobicContact CG1-CG1 4.33Å; V130-I144 HydrophobicContact CG2-CG1 4.13Å; V130-I144 HydrophobicContact CG2-CG2 4.46Å
131K98.3Very high98.2Very high123 Ų12396 Ų9654%0.53553%0.53SS..EExtended strand (participates in β ladder)trans-121.1132.9176.6-73168-173.31630110.7D129 A142 V143D129-K131 WeakPolarHBondContact OD2-CD 3.31Å; D129-K131 WeakPolarHBondContact OD2-CE 3.42Å; D129-K131 WeakPolarHBondContact OD2-CG 3.49Å; D129-K131 IonicContact OD2-NZ 3.79Å; K131-A142 CarbonylContact O-C 3.56Å; K131-A142 WeakPolarHBondContact O-CA 3.42Å; K131-V143 PolarHBondContact N-O 2.94Å; K131-V143 PolarHBondContact O-N 2.88Å
132K98.3Very high98.2Very high145 Ų14596 Ų9663%0.6354%0.539SS*.EExtended strand (participates in β ladder)trans-82131.2165.9178-178-78.8-151.30109.1E140 R141K132-E140 HydrophobicContact CD-CG 4.48Å; K132-E140 VanDerWaalsContact CD-OE1 3.32Å; K132-E140 WeakPolarHBondContact CD-OE1 3.43Å; K132-E140 WeakPolarHBondContact CE-OE2 3.26Å; K132-E140 HydrophobicContact CG-CB 4.46Å; K132-E140 IonicContact NZ-OE1 3.3Å; K132-E140 PolarHBondContact NZ-OE1 3.47Å; K132-E140 IonicContact NZ-OE2 3.71Å; K132-E140 PolarHBondContact NZ-OE2 2.89Å; K132-R141 WeakPolarHBondContact CA-O 3.31Å
133V98.5Very high98.2Very high59 Ų5998.7 Ų98.736%0.35856%0.555SS.*EExtended strand (participates in β ladder)trans-134.1152.3174.7-57.50000109.8E140 R141 V143V133-E140 WeakPolarHBondContact O-CA 3.45Å; V133-R141 HydrophobicContact CG2-CB 3.77Å; V133-R141 PolarHBondContact N-O 3.34Å; V133-R141 PolarHBondContact O-N 3Å; V133-V143 HydrophobicContact CG1-CG2 4.25Å; V133-V143 HydrophobicContact CG2-CG2 3.85Å
134A98.5Very high98.2Very high86 Ų8697.4 Ų97.471%0.71154%0.536SS*.EExtended strand (participates in β ladder)trans-68.9140.7175.400000110.8
135D98.4Very high98.2Very high29 Ų2992.7 Ų92.716%0.15552%0.515CS..  trans-85.2124.8171.3-161-49000110E137 G138 G139 R141D135-E137 PolarHBondContact O-N 3.09Å; D135-E137 PolarHBondContact OD1-N 3.49Å; D135-G138 PolarHBondContact O-N 3.48Å; D135-G139 PolarHBondContact N-O 3.05Å; D135-R141 HydrophobicContact CB-CG 3.77Å; D135-R141 VanDerWaalsContact OD2-CD 3.22Å; D135-R141 WeakPolarHBondContact OD2-CD 3.26Å; D135-R141 WeakPolarHBondContact OD2-CG 3.48Å; D135-R141 IonicContact OD2-CZ 3.66Å; D135-R141 IonicContact OD2-NE 3.97Å; D135-R141 IonicContact OD2-NH1 2.63Å; D135-R141 PolarHBondContact OD2-NH1 3.3Å
136P97.7Very high98.3Very high128 Ų12893.4 Ų93.483%0.83152%0.518SS*.THydrogen-bonded Turntrans-56.7-26.1175.6-25.335.1000114.6G138P136-G138 VanDerWaalsContact C-N 3.34Å
137E97.7Very high98.3Very high191 Ų19195 Ų9589%0.89353%0.53SS*.THydrogen-bonded Turntrans-92.24.5178.7-60.6-176.3158.100112.8D135D135-E137 PolarHBondContact O-N 3.09Å; D135-E137 PolarHBondContact OD1-N 3.49Å
138G97Very high98.3Very high57 Ų5788.3 Ų88.359%0.58851%0.505SS*.SBendtrans101.4136.8-178.600000112.9D135 P136D135-G138 PolarHBondContact O-N 3.48Å; P136-G138 VanDerWaalsContact C-N 3.34Å
139G97.2Very high98.3Very high58 Ų5890.1 Ų90.160%0.59851%0.51SS*.SBendtrans100.6-158.4-175.400000113.3D135D135-G139 PolarHBondContact N-O 3.05Å
140E98.5Very high98.3Very high131 Ų13190 Ų9061%0.61251%0.506SS*.EExtended strand (participates in β ladder)trans-128.9148.5-177-60.3178.9146.100110.6K132 V133K132-E140 HydrophobicContact CD-CG 4.48Å; K132-E140 VanDerWaalsContact CD-OE1 3.32Å; K132-E140 WeakPolarHBondContact CD-OE1 3.43Å; K132-E140 WeakPolarHBondContact CE-OE2 3.26Å; K132-E140 HydrophobicContact CG-CB 4.46Å; K132-E140 IonicContact NZ-OE1 3.3Å; K132-E140 PolarHBondContact NZ-OE1 3.47Å; K132-E140 IonicContact NZ-OE2 3.71Å; K132-E140 PolarHBondContact NZ-OE2 2.89Å; V133-E140 WeakPolarHBondContact O-CA 3.45Å
141R98.6Very high98.3Very high142 Ų14289.1 Ų89.154%0.53650%0.497SS..EExtended strand (participates in β ladder)trans-118149.5171.9-48.8-175.967790.7110.6K132 V133 D135K132-R141 WeakPolarHBondContact CA-O 3.31Å; V133-R141 HydrophobicContact CG2-CB 3.77Å; V133-R141 PolarHBondContact N-O 3.34Å; V133-R141 PolarHBondContact O-N 3Å; D135-R141 HydrophobicContact CB-CG 3.77Å; D135-R141 VanDerWaalsContact OD2-CD 3.22Å; D135-R141 WeakPolarHBondContact OD2-CD 3.26Å; D135-R141 WeakPolarHBondContact OD2-CG 3.48Å; D135-R141 IonicContact OD2-CZ 3.66Å; D135-R141 IonicContact OD2-NE 3.97Å; D135-R141 IonicContact OD2-NH1 2.63Å; D135-R141 PolarHBondContact OD2-NH1 3.3Å
142A98.6Very high98.4Very high65 Ų6586.3 Ų86.354%0.53749%0.492SS..EExtended strand (participates in β ladder)trans-10012416500000109.3K131 I144K131-A142 CarbonylContact O-C 3.56Å; K131-A142 WeakPolarHBondContact O-CA 3.42Å; A142-I144 HydrophobicContact CB-CD1 3.91Å
143V98.7Very high98.4Very high67 Ų6783.4 Ų83.441%0.40649%0.486SS..EExtended strand (participates in β ladder)trans-100.4114.7168.4178.50000107.2K131 V133K131-V143 PolarHBondContact N-O 2.94Å; K131-V143 PolarHBondContact O-N 2.88Å; V133-V143 HydrophobicContact CG1-CG2 4.25Å; V133-V143 HydrophobicContact CG2-CG2 3.85Å
144I98.7Very high98.3Very high55 Ų5587.8 Ų87.828%0.28250%0.5SS..EExtended strand (participates in β ladder)trans-106119.2177-5792.3000107.9F97 L128 D129 V130 A142 L146F97-I144 HydrophobicContact CE1-CD1 3.94Å; F97-I144 HydrophobicContact CE1-CG1 3.98Å; F97-I144 HydrophobicContact CZ-CD1 4.44Å; L128-I144 HydrophobicContact CD1-CG2 4.4Å; L128-I144 HydrophobicContact CG-CG2 4.34Å; D129-I144 WeakPolarHBondContact O-CA 3.49Å; V130-I144 HydrophobicContact CG1-CG1 4.33Å; V130-I144 HydrophobicContact CG2-CG1 4.13Å; V130-I144 HydrophobicContact CG2-CG2 4.46Å; A142-I144 HydrophobicContact CB-CD1 3.91Å; I144-L146 HydrophobicContact CG2-CD2 4.19Å
145T98.7Very high98.3Very high55 Ų5590.2 Ų90.234%0.33751%0.509SS..EExtended strand (participates in β ladder)trans-98.6130.3176.8-40.60000109.7L128 D129L128-T145 WeakPolarHBondContact CA-O 3.19Å; D129-T145 PolarHBondContact N-O 3.32Å; D129-T145 PolarHBondContact O-N 2.98Å; D129-T145 WeakPolarHBondContact OD1-CB 3.48Å; D129-T145 PolarHBondContact OD1-OG1 3.4Å
146L98.7Very high98.1Very high119 Ų119101.7 Ų101.762%0.62356%0.558SS**EExtended strand (participates in β ladder)trans-111.1106.9171.1-52.9179.1000107.7F126 L128 I144F126-L146 HydrophobicContact CE2-CB 3.98Å; F126-L146 HydrophobicContact CZ-CB 4.19Å; F126-L146 HydrophobicContact CZ-CD2 3.89Å; L128-L146 HydrophobicContact CD1-CD2 3.66Å; L128-L146 HydrophobicContact CG-CD2 4.16Å; I144-L146 HydrophobicContact CG2-CD2 4.19Å
147D98.7Very high98.1Very high105 Ų105100.4 Ų100.456%0.56154%0.544SS*.EExtended strand (participates in β ladder)trans-113.3102.2-178.2-179.69.4000109.8F126 K127F126-D147 CarbonylContact C-O 3.48Å; F126-D147 VanDerWaalsContact CA-O 3.31Å; F126-D147 WeakPolarHBondContact CA-O 3.25Å; F126-D147 WeakPolarHBondContact CD2-O 3.39Å; K127-D147 PolarHBondContact N-O 2.82Å; K127-D147 PolarHBondContact O-N 3.37Å
148G98.7Very high98.1Very high15 Ų1595.6 Ų95.616%0.15553%0.526CS..EExtended strand (participates in β ladder)trans-124.1140.8-176.200000113Y150G148-Y150 PolarHBondContact O-N 3.49Å
149K98.7Very high98.2Very high115 Ų11597.8 Ų97.850%0.552%0.523SS..EExtended strand (participates in β ladder)trans-67.9126.2176.2-178.657.8179.2-75.30110.9S122 N125 L151S122-K149 VanDerWaalsContact CB-O 3.26Å; S122-K149 WeakPolarHBondContact CB-O 3.39Å; S122-K149 PolarHBondContact N-O 2.86Å; N125-K149 HydrophobicContact CB-CB 3.87Å; N125-K149 PolarHBondContact O-N 2.95Å; K149-L151 HydrophobicContact CG-CD2 4.21Å
150Y98.8Very high98.2Very high50 Ų50100.1 Ų100.120%0.19652%0.518CS..EExtended strand (participates in β ladder)trans-65.2133168.4171.8-121.9000111.6F116 D118 I120 I121 G148 P152F116-Y150 HydrophobicContact CB-CD1 4Å; F116-Y150 HydrophobicContact CB-CD2 3.76Å; F116-Y150 HydrophobicContact CB-CE1 3.91Å; F116-Y150 HydrophobicContact CB-CE2 3.7Å; F116-Y150 HydrophobicContact CB-CG 3.91Å; F116-Y150 HydrophobicContact CD1-CD1 4.15Å; F116-Y150 AromaticContact CD1-CG 4Å; F116-Y150 HydrophobicContact CD1-CG 4Å; F116-Y150 HydrophobicContact CG-CD1 4.49Å; F116-Y150 HydrophobicContact CG-CD2 4.31Å; F116-Y150 HydrophobicContact CG-CG 4.2Å; F116-Y150 WeakPolarHBondContact O-CE1 3.36Å; F116-Y150 VanDerWaalsContact O-CZ 3.24Å; F116-Y150 PolarHBondContact O-OH 2.82Å; D118-Y150 PolarHBondContact O-OH 3Å; I120-Y150 WeakPolarHBondContact O-CA 3.36Å; I120-Y150 WeakPolarHBondContact O-CD2 3.21Å; I121-Y150 HydrophobicContact CD1-CD2 4.38Å; G148-Y150 PolarHBondContact O-N 3.49Å; Y150-P152 HydrophobicContact CE1-CB 3.9Å; Y150-P152 HydrophobicContact CE1-CG 4.43Å
151L98.5Very high98.2Very high77 Ų7798.2 Ų98.240%0.40351%0.512SS..EExtended strand (participates in β ladder)trans-125.1108.3176.6-58.1177.4000108.9G119 I120 K149G119-L151 CarbonylContact C-O 3.6Å; G119-L151 WeakPolarHBondContact CA-O 2.99Å; I120-L151 HydrophobicContact CD1-CD1 4.38Å; I120-L151 HydrophobicContact CG1-CB 4.07Å; I120-L151 HydrophobicContact CG1-CD1 4.42Å; I120-L151 PolarHBondContact N-O 2.94Å; I120-L151 PolarHBondContact O-N 2.99Å; K149-L151 HydrophobicContact CG-CD2 4.21Å
152P98.5Very high98.2Very high64 Ų6495.3 Ų95.342%0.41651%0.511SS..EExtended strand (participates in β ladder)trans-73.9141.5-176.129.5-35000112D118 Y150 K154D118-P152 CarbonylContact O-C 3.58Å; D118-P152 WeakPolarHBondContact O-CA 3.39Å; Y150-P152 HydrophobicContact CE1-CB 3.9Å; Y150-P152 HydrophobicContact CE1-CG 4.43Å; P152-K154 HydrophobicContact CB-CG 4.4Å
153T98.5Very high98.2Very high83 Ų8397.4 Ų97.451%0.50951%0.509SS..  trans-84.6125.5162.3-59.80000108D118 G119D118-T153 PolarHBondContact O-N 2.84Å; G119-T153 WeakPolarHBondContact CA-OG1 3.38Å
154K97.7Very high98.1Very high151 Ų15199.8 Ų99.866%0.65752%0.517SS*.  trans-123.5143.4179.4-62.3-178.5-177.9-178.20109.6P152P152-K154 HydrophobicContact CB-CG 4.4Å
155P97.2Very high98.1Very high138 Ų138103.5 Ų103.590%0.89654%0.536SS*.  trans-56.9145.9169.4-21.833000111.1
156F94.4Very high98Very high270 Ų270107.9 Ų107.9100%1.18456%0.555SS**  trans-1290174.963.6-94.6000110.8

Retrieved 156 of 156 residues in 136.1 ms (Link to these results)

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