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Thioredoxin

Participates in various redox reactions through the reversible oxidation of its active center dithiol to a disulfide and catalyzes dithiol-disulfide exchange reactions. As a reducing substrate of peroxiredoxin 1, thioredoxin 2 is preferred over thioredoxin 1. Required for female meiosis and early embryonic development.

AlphaFold DB , UniProt , Accession X2JDR5, Species DROME (Drosophila melanogaster, Fruit fly), Gene dhd, Length 107 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
1M85.8Confident95.3Very high77 Ų7763.9 Ų63.938%0.37932%0.324SS..  0152.2069.1-169.6-168.400109E38 V41 K42 A45 V54 K56M1-E38 VanDerWaalsContact CE-CD 3.47Å; M1-E38 WeakPolarHBondContact CE-OE1 3.34Å; M1-V41 HydrophobicContact SD-CB 4.42Å; M1-V41 HydrophobicContact SD-CG1 3.76Å; M1-K42 HydrophobicContact CE-CD 3.98Å; M1-K42 HydrophobicContact CE-CG 3.38Å; M1-K42 HydrophobicContact CG-CG 4.4Å; M1-K42 HydrophobicContact SD-CG 3.65Å; M1-A45 HydrophobicContact CB-CB 3.95Å; M1-V54 CarbonylContact C-O 3.57Å; M1-V54 WeakPolarHBondContact CA-O 3.35Å; M1-V54 HydrophobicContact CB-CB 3.92Å; M1-V54 HydrophobicContact CB-CG1 3.98Å; M1-V54 WeakPolarHBondContact CB-O 3.3Å; M1-K56 HydrophobicContact CE-CD 3.52Å; M1-K56 HydrophobicContact CE-CG 4.5Å; M1-K56 HydrophobicContact CG-CD 4.41Å; M1-K56 HydrophobicContact SD-CD 3.81Å; M1-K56 HydrophobicContact SD-CG 4.22Å
2A90Very high95.3Very high30 Ų3068.6 Ų68.625%0.24834%0.341CS..EExtended strand (participates in β ladder)trans-129.3138.1-178.900000110.6R13 V54 L55 K56A2-R13 VanDerWaalsContact CB-NH1 3.3Å; A2-V54 PolarHBondContact N-O 2.8Å; A2-L55 CarbonylContact O-C 3.6Å; A2-L55 WeakPolarHBondContact O-CA 3.26Å; A2-K56 PolarHBondContact O-N 2.83Å
3S95.2Very high95.4Very high57 Ų5768.8 Ų68.840%0.39934%0.336SS..EExtended strand (participates in β ladder)trans-79.8131.8172.1-55.30000110.2
4V97.4Very high95.4Very high9 Ų965.1 Ų65.16%0.05532%0.317CS..  trans-66.5130.1171.5174.60000109T6 D9 Y10 L55 K56 I57 F62V4-T6 WeakPolarHBondContact CG1-O 3.29Å; V4-D9 WeakPolarHBondContact CA-OD2 3.3Å; V4-Y10 HydrophobicContact CG2-CD2 4.39Å; V4-L55 HydrophobicContact CG2-CB 4.21Å; V4-K56 PolarHBondContact N-O 2.84Å; V4-I57 HydrophobicContact CB-CG1 4.48Å; V4-I57 HydrophobicContact CG2-CG1 4Å; V4-F62 HydrophobicContact CB-CE2 4.31Å; V4-F62 HydrophobicContact CB-CZ 4.44Å; V4-F62 HydrophobicContact CG1-CE1 4.03Å; V4-F62 HydrophobicContact CG1-CE2 4.01Å; V4-F62 HydrophobicContact CG1-CZ 3.7Å; V4-F62 WeakPolarHBondContact O-CE2 3.33Å
5R95.9Very high95.3Very high208 Ų20870.7 Ų70.779%0.78534%0.343SS*.  trans-105.1-30.4-177.4-62.4-177-179.5179.6-1.2114.1D9R5-D9 PolarHBondContact N-OD2 3.35Å
6T97.8Very high95.2Very high73 Ų7371.5 Ų71.545%0.44837%0.365SS..SBendtrans-149.8165.8178.364.80000109.9V4 N8 D9 Y10V4-T6 WeakPolarHBondContact CG1-O 3.29Å; T6-N8 VanDerWaalsContact C-N 3.26Å; T6-N8 PolarHBondContact O-N 3.44Å; T6-D9 WeakPolarHBondContact O-CB 3.49Å; T6-D9 PolarHBondContact O-N 2.95Å; T6-D9 VanDerWaalsContact O-N 3.15Å; T6-D9 WeakPolarHBondContact OG1-CB 3.35Å; T6-D9 PolarHBondContact OG1-N 3.39Å; T6-D9 VanDerWaalsContact OG1-N 3.07Å; T6-Y10 PolarHBondContact O-N 3.08Å
7M97.3Very high95.1Very high47 Ų4767.4 Ų67.423%0.23234%0.344CS..Hα-helixtrans-61.2-35.4173.6-69.3-57.6-68.300112.6Y10 H11 F62 E64 L65M7-Y10 WeakPolarHBondContact O-CB 3.3Å; M7-Y10 PolarHBondContact O-N 3.28Å; M7-H11 PolarHBondContact O-N 2.85Å; M7-H11 PolarHBondContact O-ND1 2.9Å; M7-F62 HydrophobicContact CG-CD1 4.49Å; M7-F62 HydrophobicContact SD-CD1 3.76Å; M7-F62 HydrophobicContact SD-CE1 4.25Å; M7-E64 WeakPolarHBondContact CE-OE2 3.29Å; M7-L65 HydrophobicContact CE-CD2 3.78Å; M7-L65 HydrophobicContact CE-CG 4.06Å; M7-L65 HydrophobicContact SD-CD1 4.04Å; M7-L65 HydrophobicContact SD-CD2 4.28Å; M7-L65 HydrophobicContact SD-CG 3.92Å
8N97.6Very high94.8Very high94 Ų9470.4 Ų70.450%0.50336%0.361SS..Hα-helixtrans-65.4-40.5173.6-172.136.7000112T6 Y10 H11 K12T6-N8 VanDerWaalsContact C-N 3.26Å; T6-N8 PolarHBondContact O-N 3.44Å; N8-Y10 VanDerWaalsContact C-N 3.34Å; N8-H11 PolarHBondContact O-N 2.99Å; N8-K12 WeakPolarHBondContact O-CB 3.28Å; N8-K12 VanDerWaalsContact O-CG 3.29Å; N8-K12 WeakPolarHBondContact O-CG 3.33Å; N8-K12 PolarHBondContact O-N 3.47Å
9D97.4Very high94.7Very high31 Ų3171.1 Ų71.117%0.16637%0.366CS..Hα-helixtrans-63.5-40.3174.1177.358.9000111.3V4 R5 T6 R13V4-D9 WeakPolarHBondContact CA-OD2 3.3Å; R5-D9 PolarHBondContact N-OD2 3.35Å; T6-D9 WeakPolarHBondContact O-CB 3.49Å; T6-D9 PolarHBondContact O-N 2.95Å; T6-D9 VanDerWaalsContact O-N 3.15Å; T6-D9 WeakPolarHBondContact OG1-CB 3.35Å; T6-D9 PolarHBondContact OG1-N 3.39Å; T6-D9 VanDerWaalsContact OG1-N 3.07Å; D9-R13 WeakPolarHBondContact O-CB 3.31Å; D9-R13 WeakPolarHBondContact O-CD 3.22Å; D9-R13 WeakPolarHBondContact O-CG 3.23Å; D9-R13 PolarHBondContact O-N 3.3Å; D9-R13 VanDerWaalsContact O-N 3.07Å; D9-R13 IonicContact OD1-CZ 3.72Å; D9-R13 VanDerWaalsContact OD1-CZ 3.27Å; D9-R13 IonicContact OD1-NE 2.91Å; D9-R13 PolarHBondContact OD1-NE 2.96Å; D9-R13 IonicContact OD1-NH2 3.27Å; D9-R13 PolarHBondContact OD1-NH2 3.42Å; D9-R13 IonicContact OD2-CZ 2.81Å; D9-R13 IonicContact OD2-NE 3.61Å; D9-R13 PolarHBondContact OD2-NE 2.91Å; D9-R13 IonicContact OD2-NH2 3.79Å
10Y97.4Very high94.8Very high1 Ų171.8 Ų71.80%0.00437%0.366CS..Hα-helixtrans-57.8-55.1171.9170.2-101.3000111.7V4 T6 M7 N8 K12 R13 I14 L24 I57 L65 Y69V4-Y10 HydrophobicContact CG2-CD2 4.39Å; T6-Y10 PolarHBondContact O-N 3.08Å; M7-Y10 WeakPolarHBondContact O-CB 3.3Å; M7-Y10 PolarHBondContact O-N 3.28Å; N8-Y10 VanDerWaalsContact C-N 3.34Å; Y10-K12 PolarHBondContact O-N 2.71Å; Y10-R13 PolarHBondContact O-N 3.25Å; Y10-R13 VanDerWaalsContact O-N 3.11Å; Y10-I14 HydrophobicContact CD1-CG1 4.44Å; Y10-I14 HydrophobicContact CD2-CD1 4.47Å; Y10-I14 HydrophobicContact CD2-CG1 4.17Å; Y10-I14 HydrophobicContact CE1-CG1 4Å; Y10-I14 HydrophobicContact CE2-CD1 3.76Å; Y10-I14 HydrophobicContact CE2-CG1 3.73Å; Y10-I14 HydrophobicContact CG-CG1 4.5Å; Y10-I14 WeakPolarHBondContact O-CG1 3.45Å; Y10-I14 PolarHBondContact O-N 3.01Å; Y10-L24 HydrophobicContact CE2-CD1 4.19Å; Y10-L24 HydrophobicContact CE2-CD2 4.21Å; Y10-I57 HydrophobicContact CD2-CD1 4.43Å; Y10-I57 HydrophobicContact CE2-CD1 4.29Å; Y10-L65 HydrophobicContact CD1-CD1 4.31Å; Y10-L65 HydrophobicContact CD1-CD2 3.96Å; Y10-L65 HydrophobicContact CD2-CD1 3.84Å; Y10-L65 HydrophobicContact CE1-CD2 3.69Å; Y10-L65 HydrophobicContact CE2-CD1 4.17Å; Y10-L65 HydrophobicContact CE2-CD2 4.25Å; Y10-L65 HydrophobicContact CG-CD1 3.91Å; Y10-L65 HydrophobicContact CG-CD2 4.37Å; Y10-Y69 WeakPolarHBondContact OH-CE2 3.08Å; Y10-Y69 PolarHBondContact OH-OH 2.69Å
11H95.9Very high94.9Very high76 Ų7668.4 Ų68.435%0.35235%0.348SS..Hα-helixtrans-57.6-47.9-179.1-67.7148.3000112.3M7 N8 R13 I14 E15M7-H11 PolarHBondContact O-N 2.85Å; M7-H11 PolarHBondContact O-ND1 2.9Å; N8-H11 PolarHBondContact O-N 2.99Å; H11-R13 VanDerWaalsContact C-N 3.26Å; H11-R13 PolarHBondContact O-N 3.42Å; H11-I14 PolarHBondContact O-N 3.46Å; H11-I14 VanDerWaalsContact O-N 3.12Å; H11-E15 WeakPolarHBondContact O-CG 3.42Å; H11-E15 PolarHBondContact O-N 3.36Å
12K96.2Very high95.5Very high120 Ų12064.8 Ų64.852%0.52233%0.33SS..Hα-helixtrans-57-38.8176.8-74.7178.3176.9-175.30112.8N8 Y10 A16N8-K12 WeakPolarHBondContact O-CB 3.28Å; N8-K12 VanDerWaalsContact O-CG 3.29Å; N8-K12 WeakPolarHBondContact O-CG 3.33Å; N8-K12 PolarHBondContact O-N 3.47Å; Y10-K12 PolarHBondContact O-N 2.71Å; K12-A16 WeakPolarHBondContact O-CB 3.33Å; K12-A16 PolarHBondContact O-N 3.09Å
13R95.8Very high95.9Very high72 Ų7263.4 Ų63.427%0.27232%0.319SS..Hα-helixtrans-72.6-34.9179-71.2170.8-175.2-64.1-13.7112.8A2 D9 Y10 H11 A17 L55A2-R13 VanDerWaalsContact CB-NH1 3.3Å; D9-R13 WeakPolarHBondContact O-CB 3.31Å; D9-R13 WeakPolarHBondContact O-CD 3.22Å; D9-R13 WeakPolarHBondContact O-CG 3.23Å; D9-R13 PolarHBondContact O-N 3.3Å; D9-R13 VanDerWaalsContact O-N 3.07Å; D9-R13 IonicContact OD1-CZ 3.72Å; D9-R13 VanDerWaalsContact OD1-CZ 3.27Å; D9-R13 IonicContact OD1-NE 2.91Å; D9-R13 PolarHBondContact OD1-NE 2.96Å; D9-R13 IonicContact OD1-NH2 3.27Å; D9-R13 PolarHBondContact OD1-NH2 3.42Å; D9-R13 IonicContact OD2-CZ 2.81Å; D9-R13 IonicContact OD2-NE 3.61Å; D9-R13 PolarHBondContact OD2-NE 2.91Å; D9-R13 IonicContact OD2-NH2 3.79Å; Y10-R13 PolarHBondContact O-N 3.25Å; Y10-R13 VanDerWaalsContact O-N 3.11Å; H11-R13 VanDerWaalsContact C-N 3.26Å; H11-R13 PolarHBondContact O-N 3.42Å; R13-A17 WeakPolarHBondContact O-CB 3.44Å; R13-A17 PolarHBondContact O-N 3.28Å; R13-L55 HydrophobicContact CB-CD1 3.73Å; R13-L55 HydrophobicContact CB-CD2 4.21Å; R13-L55 HydrophobicContact CG-CD2 4.34Å
14I95.5Very high96.1Very high16 Ų1660.7 Ų60.78%0.08230%0.3CS..Hα-helixtrans-66.1-46.5174-63.8-62.4000110Y10 H11 A17 I22 L24 L55 L80 N83Y10-I14 HydrophobicContact CD1-CG1 4.44Å; Y10-I14 HydrophobicContact CD2-CD1 4.47Å; Y10-I14 HydrophobicContact CD2-CG1 4.17Å; Y10-I14 HydrophobicContact CE1-CG1 4Å; Y10-I14 HydrophobicContact CE2-CD1 3.76Å; Y10-I14 HydrophobicContact CE2-CG1 3.73Å; Y10-I14 HydrophobicContact CG-CG1 4.5Å; Y10-I14 WeakPolarHBondContact O-CG1 3.45Å; Y10-I14 PolarHBondContact O-N 3.01Å; H11-I14 PolarHBondContact O-N 3.46Å; H11-I14 VanDerWaalsContact O-N 3.12Å; I14-A17 PolarHBondContact O-N 2.73Å; I14-I22 HydrophobicContact CD1-CD1 3.8Å; I14-I22 HydrophobicContact CD1-CG2 3.93Å; I14-I22 HydrophobicContact CG2-CD1 4.27Å; I14-L24 HydrophobicContact CD1-CD2 4.39Å; I14-L55 HydrophobicContact CD1-CD1 4.38Å; I14-L80 HydrophobicContact CD1-CD1 3.95Å; I14-N83 HydrophobicContact CG2-CB 4.07Å
15E94.1Very high96.2Very high149 Ų14960.5 Ų60.570%0.69630%0.299SS*.Hα-helixtrans-64.9-45.2179-70.4170.7-179.900112H11 A17 D18H11-E15 WeakPolarHBondContact O-CG 3.42Å; H11-E15 PolarHBondContact O-N 3.36Å; E15-A17 PolarHBondContact O-N 2.9Å; E15-D18 PolarHBondContact O-N 3.5Å
16A94.4Very high96.3Very high84 Ų8450.6 Ų50.669%0.69426%0.262SS*.THydrogen-bonded Turntrans-70.4-12.5-179.600000114.3K12 D18K12-A16 WeakPolarHBondContact O-CB 3.33Å; K12-A16 PolarHBondContact O-N 3.09Å; A16-D18 VanDerWaalsContact C-N 3.28Å
17A92.6Very high96.3Very high1 Ų148.9 Ų48.91%0.00825%0.247CC..THydrogen-bonded Turntrans-74.6-19.9177.800000112.6R13 I14 E15 D19 K20 I22 V53R13-A17 WeakPolarHBondContact O-CB 3.44Å; R13-A17 PolarHBondContact O-N 3.28Å; I14-A17 PolarHBondContact O-N 2.73Å; E15-A17 PolarHBondContact O-N 2.9Å; A17-D19 PolarHBondContact O-N 2.83Å; A17-K20 WeakPolarHBondContact O-CB 3.36Å; A17-K20 WeakPolarHBondContact O-CG 3.2Å; A17-K20 PolarHBondContact O-N 3.39Å; A17-I22 HydrophobicContact CB-CD1 3.68Å; A17-I22 HydrophobicContact CB-CG1 3.45Å; A17-I22 VanDerWaalsContact CB-CG1 3.45Å; A17-V53 HydrophobicContact CB-CG2 4.28Å
18D89.7Confident96.3Very high122 Ų12246.7 Ų46.765%0.65224%0.237SC*.THydrogen-bonded Turntrans49.7-119.2-179.6-170.822.7000111.5E15 A16E15-D18 PolarHBondContact O-N 3.5Å; A16-D18 VanDerWaalsContact C-N 3.28Å
19D92.8Very high96.2Very high84 Ų8446.4 Ų46.445%0.44924%0.238SC..THydrogen-bonded Turntrans-88.5-1.3178.1-162.725.2000114.4A17 R81A17-D19 PolarHBondContact O-N 2.83Å; D19-R81 PolarHBondContact O-NE 2.93Å; D19-R81 VanDerWaalsContact O-NE 3.07Å; D19-R81 VanDerWaalsContact OD1-CD 3.22Å; D19-R81 WeakPolarHBondContact OD1-CD 3.16Å; D19-R81 IonicContact OD1-NE 3.63Å
20K96.5Very high96.1Very high85 Ų8552.5 Ų52.537%0.3726%0.259SS..SBendtrans-65.3147.5177.3-62.9178.9-177.6175.90110.5A17 I22 S50 K51 V53A17-K20 WeakPolarHBondContact O-CB 3.36Å; A17-K20 WeakPolarHBondContact O-CG 3.2Å; A17-K20 PolarHBondContact O-N 3.39Å; K20-I22 PolarHBondContact O-N 2.95Å; K20-S50 WeakPolarHBondContact CE-O 3.39Å; K20-K51 WeakPolarHBondContact CA-O 3.3Å; K20-K51 WeakPolarHBondContact CB-O 3.44Å; K20-V53 HydrophobicContact CB-CG2 4.49Å; K20-V53 HydrophobicContact CD-CG2 4.17Å
21L98.2Very high96Very high0 Ų052.8 Ų52.80%026%0.261CS..EExtended strand (participates in β ladder)trans-64.7123.4170.4179.969.4000109.5V23 K51 A52 V53 F79 L86 L104 V105L21-V23 HydrophobicContact CD2-CG2 4.13Å; L21-V23 HydrophobicContact CG-CG2 4.2Å; L21-K51 PolarHBondContact N-O 2.92Å; L21-A52 HydrophobicContact CB-CB 4.03Å; L21-A52 CarbonylContact O-C 3.53Å; L21-A52 WeakPolarHBondContact O-CA 3.44Å; L21-A52 WeakPolarHBondContact O-CB 3.19Å; L21-V53 PolarHBondContact O-N 2.77Å; L21-F79 HydrophobicContact CD1-CB 4.3Å; L21-F79 HydrophobicContact CD1-CD1 4.44Å; L21-F79 HydrophobicContact CD2-CD1 4.33Å; L21-L86 HydrophobicContact CD1-CD1 3.98Å; L21-L104 HydrophobicContact CD1-CB 3.8Å; L21-L104 HydrophobicContact CD1-CD1 4.35Å; L21-L104 HydrophobicContact CD2-CB 3.7Å; L21-L104 HydrophobicContact CG-CB 4.4Å; L21-V105 HydrophobicContact CB-CG1 4.3Å; L21-V105 HydrophobicContact CD2-CG1 3.69Å
22I98.4Very high96Very high1 Ų150.8 Ų50.81%0.00526%0.261CS..EExtended strand (participates in β ladder)trans-95.6130170.4-59.2151.2000108.1I14 A17 K20 L24 V53 L55 F79 L80I14-I22 HydrophobicContact CD1-CD1 3.8Å; I14-I22 HydrophobicContact CD1-CG2 3.93Å; I14-I22 HydrophobicContact CG2-CD1 4.27Å; A17-I22 HydrophobicContact CB-CD1 3.68Å; A17-I22 HydrophobicContact CB-CG1 3.45Å; A17-I22 VanDerWaalsContact CB-CG1 3.45Å; K20-I22 PolarHBondContact O-N 2.95Å; I22-L24 HydrophobicContact CG2-CD2 3.63Å; I22-L24 HydrophobicContact CG2-CG 4.3Å; I22-V53 CarbonylContact C-O 3.58Å; I22-V53 WeakPolarHBondContact CA-O 3.45Å; I22-L55 HydrophobicContact CG2-CD1 4.27Å; I22-F79 CarbonylContact O-C 3.58Å; I22-F79 WeakPolarHBondContact O-CA 3.44Å; I22-L80 HydrophobicContact CB-CB 4.1Å; I22-L80 HydrophobicContact CD1-CB 4.3Å; I22-L80 HydrophobicContact CG2-CD1 4.33Å; I22-L80 PolarHBondContact N-O 3.22Å; I22-L80 PolarHBondContact O-N 3.28Å
23V98.6Very high96.1Very high2 Ų247.8 Ų47.81%0.01225%0.254CS..EExtended strand (participates in β ladder)trans-115114.7170.6-1720000108.2L21 V53 V54 L55 F77 V78 F79 M101L21-V23 HydrophobicContact CD2-CG2 4.13Å; L21-V23 HydrophobicContact CG-CG2 4.2Å; V23-V53 PolarHBondContact N-O 3.5Å; V23-V54 HydrophobicContact CB-CG1 4.4Å; V23-V54 HydrophobicContact CB-CG2 4.16Å; V23-V54 HydrophobicContact CG2-CG2 4.44Å; V23-V54 CarbonylContact O-C 3.43Å; V23-V54 WeakPolarHBondContact O-CA 3.41Å; V23-L55 PolarHBondContact O-N 3.36Å; V23-F77 HydrophobicContact CG1-CD1 4.46Å; V23-V78 CarbonylContact C-O 3.58Å; V23-V78 WeakPolarHBondContact CA-O 3.37Å; V23-F79 HydrophobicContact CG1-CD1 4.31Å; V23-F79 HydrophobicContact CG1-CE1 3.97Å; V23-F79 HydrophobicContact CG1-CZ 4.42Å; V23-F79 HydrophobicContact CG2-CD1 3.83Å; V23-F79 HydrophobicContact CG2-CE1 3.9Å; V23-M101 HydrophobicContact CG2-CE 4Å; V23-M101 HydrophobicContact CG2-CG 4.24Å; V23-M101 HydrophobicContact CG2-SD 4.31Å
24L98.6Very high96.1Very high0 Ų044.9 Ų44.90%024%0.244CC..EExtended strand (participates in β ladder)trans-90.5118.4171.3-51.9-174.7000108.7Y10 I14 I22 F26 L55 I57 Y69 F77 V78 L80Y10-L24 HydrophobicContact CE2-CD1 4.19Å; Y10-L24 HydrophobicContact CE2-CD2 4.21Å; I14-L24 HydrophobicContact CD1-CD2 4.39Å; I22-L24 HydrophobicContact CG2-CD2 3.63Å; I22-L24 HydrophobicContact CG2-CG 4.3Å; L24-F26 HydrophobicContact CB-CD2 4.18Å; L24-F26 HydrophobicContact CB-CE2 3.66Å; L24-F26 HydrophobicContact CB-CZ 4.41Å; L24-F26 HydrophobicContact CD1-CE2 4.01Å; L24-F26 HydrophobicContact CD1-CZ 4.15Å; L24-L55 CarbonylContact C-O 3.6Å; L24-L55 WeakPolarHBondContact CA-O 3.28Å; L24-L55 HydrophobicContact CD2-CB 3.88Å; L24-L55 HydrophobicContact CD2-CD1 3.92Å; L24-L55 HydrophobicContact CD2-CG 4.27Å; L24-I57 HydrophobicContact CB-CD1 4Å; L24-I57 HydrophobicContact CD1-CD1 3.88Å; L24-I57 HydrophobicContact CD2-CD1 4.03Å; L24-I57 HydrophobicContact CG-CD1 4.19Å; L24-Y69 HydrophobicContact CD1-CD2 4.11Å; L24-Y69 HydrophobicContact CD1-CE1 4.27Å; L24-Y69 HydrophobicContact CD1-CE2 3.57Å; L24-F77 CarbonylContact O-C 3.56Å; L24-F77 VanDerWaalsContact O-CA 3.28Å; L24-F77 WeakPolarHBondContact O-CA 3.41Å; L24-V78 HydrophobicContact CB-CB 4.17Å; L24-V78 PolarHBondContact N-O 3.39Å; L24-V78 PolarHBondContact O-N 2.85Å; L24-L80 HydrophobicContact CD1-CD1 3.84Å; L24-L80 HydrophobicContact CG-CD1 4.14Å
25D98.6Very high96.2Very high5 Ų550.8 Ų50.83%0.02727%0.27CS..EExtended strand (participates in β ladder)trans-100.797.8173.9171.124.6000108.5L55 K56 I57 F77D25-L55 PolarHBondContact N-O 2.81Å; D25-K56 HydrophobicContact CB-CG 4.34Å; D25-K56 CarbonylContact O-C 3.53Å; D25-K56 WeakPolarHBondContact O-CA 3.49Å; D25-I57 PolarHBondContact O-N 3.34Å; D25-F77 HydrophobicContact CB-CD1 4.09Å; D25-F77 HydrophobicContact CB-CE1 3.95Å; D25-F77 WeakPolarHBondContact OD1-CE1 3.18Å
26F98.7Very high96.3Very high0 Ų050 Ų500%027%0.266CS..EExtended strand (participates in β ladder)trans-80.9117175.2-70.9-93.2000109.5L24 I57 V59 L65 Y69 V71 P75 T76 V78L24-F26 HydrophobicContact CB-CD2 4.18Å; L24-F26 HydrophobicContact CB-CE2 3.66Å; L24-F26 HydrophobicContact CB-CZ 4.41Å; L24-F26 HydrophobicContact CD1-CE2 4.01Å; L24-F26 HydrophobicContact CD1-CZ 4.15Å; F26-I57 WeakPolarHBondContact CA-O 3.24Å; F26-I57 HydrophobicContact CD1-CB 3.81Å; F26-I57 HydrophobicContact CD1-CD1 4.37Å; F26-I57 HydrophobicContact CD1-CG2 3.74Å; F26-I57 HydrophobicContact CE1-CB 3.89Å; F26-I57 HydrophobicContact CE1-CD1 3.71Å; F26-I57 HydrophobicContact CE1-CG1 4.42Å; F26-I57 HydrophobicContact CE1-CG2 3.61Å; F26-I57 HydrophobicContact CE2-CD1 4.07Å; F26-I57 HydrophobicContact CG-CB 4.37Å; F26-I57 HydrophobicContact CZ-CB 4.49Å; F26-I57 HydrophobicContact CZ-CD1 3.51Å; F26-V59 HydrophobicContact CB-CG1 4.08Å; F26-V59 HydrophobicContact CD1-CG1 4.13Å; F26-L65 HydrophobicContact CE1-CB 4.04Å; F26-L65 HydrophobicContact CZ-CB 4.45Å; F26-Y69 HydrophobicContact CE1-CD2 4.47Å; F26-Y69 HydrophobicContact CE2-CD2 4.19Å; F26-Y69 HydrophobicContact CE2-CG 4.22Å; F26-Y69 AromaticContact CZ-CD2 3.5Å; F26-Y69 HydrophobicContact CZ-CD2 3.5Å; F26-Y69 HydrophobicContact CZ-CE2 4.31Å; F26-Y69 AromaticContact CZ-CG 3.91Å; F26-Y69 HydrophobicContact CZ-CG 3.91Å; F26-V71 HydrophobicContact CB-CG1 3.97Å; F26-V71 HydrophobicContact CB-CG2 4.2Å; F26-V71 HydrophobicContact CD1-CB 4.46Å; F26-V71 HydrophobicContact CD1-CG1 4.45Å; F26-V71 HydrophobicContact CD1-CG2 3.76Å; F26-V71 HydrophobicContact CD2-CG2 3.72Å; F26-V71 HydrophobicContact CE1-CG2 3.98Å; F26-V71 HydrophobicContact CE2-CG2 3.96Å; F26-V71 HydrophobicContact CG-CB 4.48Å; F26-V71 HydrophobicContact CG-CG1 4.25Å; F26-V71 HydrophobicContact CG-CG2 3.62Å; F26-V71 HydrophobicContact CZ-CG2 4.09Å; F26-P75 VanDerWaalsContact O-CA 3.3Å; F26-P75 WeakPolarHBondContact O-CA 2.99Å; F26-T76 WeakPolarHBondContact CB-O 3.15Å; F26-T76 PolarHBondContact N-O 2.96Å; F26-T76 PolarHBondContact O-N 3.02Å; F26-T76 VanDerWaalsContact O-N 3.12Å; F26-V78 HydrophobicContact CD2-CG2 4.1Å; F26-V78 HydrophobicContact CE2-CB 4.3Å; F26-V78 HydrophobicContact CE2-CG2 3.72Å
27Y98.2Very high96.4Very high36 Ų3646.1 Ų46.114%0.14123%0.233CC..EExtended strand (participates in β ladder)trans-134.8168.9-174.481.6-70.6000111K56 I57 D58 V59Y27-K56 HydrophobicContact CD1-CB 3.93Å; Y27-K56 HydrophobicContact CE1-CB 3.7Å; Y27-I57 WeakPolarHBondContact CD1-O 3.3Å; Y27-I57 PolarHBondContact N-O 3.12Å; Y27-D58 HydrophobicContact CE1-CB 3.91Å; Y27-V59 PolarHBondContact O-N 3Å
28A97.3Very high96.6Very high2 Ų248.1 Ų48.12%0.01724%0.243CC..  trans-132.9155.4167.500000110.2W30 C31 V59 M74A28-W30 VanDerWaalsContact C-N 3.27Å; A28-W30 HydrophobicContact CB-CD2 3.79Å; A28-W30 HydrophobicContact CB-CE3 4.35Å; A28-W30 HydrophobicContact CB-CG 4.24Å; A28-W30 HydrophobicContact CB-CH2 4.24Å; A28-W30 HydrophobicContact CB-CZ2 3.62Å; A28-W30 PolarHBondContact O-N 2.84Å; A28-C31 HydrophobicContact CB-CB 4.03Å; A28-C31 WeakPolarHBondContact O-CB 3.22Å; A28-C31 PolarHBondContact O-N 2.81Å; A28-V59 HydrophobicContact CB-CG2 3.89Å; A28-M74 HydrophobicContact CB-CE 4.26Å
29T95.4Very high96.9Very high87 Ų8746.1 Ų46.153%0.53424%0.238SC..THydrogen-bonded Turntrans-68-29.2-178.657.90000113.1K35T29-K35 WeakPolarHBondContact O-CE 3.39Å; T29-K35 PolarHBondContact O-NZ 2.84Å
30W94.9Very high97.1Very high160 Ų16043 Ų4361%0.60622%0.222SC*.THydrogen-bonded Turntrans-88-4.2177.348.4-97.7000113.4A28 G32 D60 M74A28-W30 VanDerWaalsContact C-N 3.27Å; A28-W30 HydrophobicContact CB-CD2 3.79Å; A28-W30 HydrophobicContact CB-CE3 4.35Å; A28-W30 HydrophobicContact CB-CG 4.24Å; A28-W30 HydrophobicContact CB-CH2 4.24Å; A28-W30 HydrophobicContact CB-CZ2 3.62Å; A28-W30 PolarHBondContact O-N 2.84Å; W30-G32 PolarHBondContact O-N 3.17Å; W30-D60 PolarHBondContact NE1-OD1 2.97Å; W30-D60 PolarHBondContact NE1-OD2 2.86Å; W30-M74 HydrophobicContact CH2-CE 3.21Å; W30-M74 HydrophobicContact CZ2-CE 3.65Å; W30-M74 HydrophobicContact CZ3-CE 4.07Å
31C96Very high97.2Very high7 Ų739.1 Ų39.15%0.04721%0.206CC..  trans-79.1106.5-178.8171.50000111.4A28 C34 K35 M74A28-C31 HydrophobicContact CB-CB 4.03Å; A28-C31 WeakPolarHBondContact O-CB 3.22Å; A28-C31 PolarHBondContact O-N 2.81Å; C31-C34 HydrophobicContact CB-CB 3.67Å; C31-C34 WeakPolarHBondContact CB-SG 3.39Å; C31-C34 WeakPolarHBondContact O-CB 3.06Å; C31-C34 PolarHBondContact O-N 2.88Å; C31-C34 WeakPolarHBondContact SG-CB 3.46Å; C31-C34 PolarHBondContact SG-N 2.83Å; C31-C34 CovalentContact SG-SG 2.05Å; C31-C34 PolarHBondContact SG-SG 3.07Å; C31-K35 PolarHBondContact O-N 2.88Å; C31-M74 HydrophobicContact CB-CB 4.38Å
32G96.6Very high97.2Very high34 Ų3443.1 Ų43.135%0.35122%0.223SC..Hα-helixtrans-55.8-55.6174.300000113.4W30 C34 K35 E36W30-G32 PolarHBondContact O-N 3.17Å; G32-C34 PolarHBondContact O-N 2.74Å; G32-C34 VanDerWaalsContact O-N 3.12Å; G32-K35 WeakPolarHBondContact O-CB 3.35Å; G32-K35 PolarHBondContact O-N 3.08Å; G32-E36 PolarHBondContact O-N 2.8Å
33P97.1Very high97.2Very high57 Ų5745.9 Ų45.937%0.3724%0.242SC..Hα-helixtrans-58.7-28.4179.6-26.835.5000114.1K35 E36 M37 A92P33-K35 VanDerWaalsContact C-N 3.33Å; P33-E36 PolarHBondContact O-N 2.99Å; P33-M37 WeakPolarHBondContact O-CG 3.34Å; P33-M37 PolarHBondContact O-N 3.29Å; P33-M37 VanDerWaalsContact O-N 3.13Å; P33-A92 HydrophobicContact CB-CB 3.76Å
34C96.9Very high97.2Very high10 Ų1046.3 Ų46.37%0.06824%0.244CC..Hα-helixtrans-66.6-36.5174.8-56.50000111.9C31 G32 E36 M37 E38C31-C34 HydrophobicContact CB-CB 3.67Å; C31-C34 WeakPolarHBondContact CB-SG 3.39Å; C31-C34 WeakPolarHBondContact O-CB 3.06Å; C31-C34 PolarHBondContact O-N 2.88Å; C31-C34 WeakPolarHBondContact SG-CB 3.46Å; C31-C34 PolarHBondContact SG-N 2.83Å; C31-C34 CovalentContact SG-SG 2.05Å; C31-C34 PolarHBondContact SG-SG 3.07Å; G32-C34 PolarHBondContact O-N 2.74Å; G32-C34 VanDerWaalsContact O-N 3.12Å; C34-E36 VanDerWaalsContact C-N 3.34Å; C34-M37 PolarHBondContact O-N 3.43Å; C34-E38 PolarHBondContact O-N 2.83Å; C34-E38 VanDerWaalsContact O-N 3.14Å
35K96.3Very high97.1Very high141 Ų14146.7 Ų46.761%0.61325%0.248SC*.Hα-helixtrans-68.5-35.5177.2-64.1172.9-176.2173.50111.3T29 C31 G32 P33 E38T29-K35 WeakPolarHBondContact O-CE 3.39Å; T29-K35 PolarHBondContact O-NZ 2.84Å; C31-K35 PolarHBondContact O-N 2.88Å; G32-K35 WeakPolarHBondContact O-CB 3.35Å; G32-K35 PolarHBondContact O-N 3.08Å; P33-K35 VanDerWaalsContact C-N 3.33Å; K35-E38 VanDerWaalsContact O-CB 3.26Å; K35-E38 WeakPolarHBondContact O-CB 3.49Å; K35-E38 PolarHBondContact O-N 2.92Å
36E95.7Very high97.1Very high131 Ų13154.1 Ų54.161%0.61228%0.275SS*.Hα-helixtrans-63.3-48.4174.8-64170.617800110.6G32 P33 C34 E38G32-E36 PolarHBondContact O-N 2.8Å; P33-E36 PolarHBondContact O-N 2.99Å; C34-E36 VanDerWaalsContact C-N 3.34Å; E36-E38 VanDerWaalsContact C-N 3.26Å; E36-E38 PolarHBondContact O-N 3.18Å
37M97.6Very high97.1Very high3 Ų360.7 Ų60.72%0.01530%0.304CS..Hα-helixtrans-67.8-20.5179.9-68-65.7-64.100114.3P33 C34 S39 T40 V41 P75 F77 A92 E94 L97P33-M37 WeakPolarHBondContact O-CG 3.34Å; P33-M37 PolarHBondContact O-N 3.29Å; P33-M37 VanDerWaalsContact O-N 3.13Å; C34-M37 PolarHBondContact O-N 3.43Å; M37-S39 VanDerWaalsContact C-N 3.25Å; M37-S39 PolarHBondContact O-N 3.42Å; M37-S39 VanDerWaalsContact O-N 3.16Å; M37-T40 PolarHBondContact O-N 2.9Å; M37-T40 VanDerWaalsContact O-N 3.11Å; M37-V41 HydrophobicContact CB-CG2 4.33Å; M37-V41 VanDerWaalsContact O-CG2 3.3Å; M37-V41 WeakPolarHBondContact O-CG2 3.42Å; M37-V41 PolarHBondContact O-N 3.45Å; M37-P75 HydrophobicContact CG-CG 4.16Å; M37-F77 HydrophobicContact CB-CZ 4.49Å; M37-F77 HydrophobicContact CE-CE2 3.93Å; M37-F77 HydrophobicContact CE-CZ 3.83Å; M37-A92 HydrophobicContact CG-CB 3.58Å; M37-A92 HydrophobicContact SD-CB 3.89Å; M37-E94 HydrophobicContact CE-CG 4.04Å; M37-E94 HydrophobicContact SD-CB 4.47Å; M37-E94 HydrophobicContact SD-CG 3.45Å; M37-E94 WeakPolarHBondContact SD-CG 3.45Å; M37-L97 HydrophobicContact CE-CB 4.21Å; M37-L97 HydrophobicContact CE-CD2 3.63Å
38E95.9Very high97Very high44 Ų4460.4 Ų60.421%0.20630%0.303CS..Hα-helixtrans-51.6-42.1-174.1-179.976.1178.500112.9M1 C34 K35 E36 K42 K56M1-E38 VanDerWaalsContact CE-CD 3.47Å; M1-E38 WeakPolarHBondContact CE-OE1 3.34Å; C34-E38 PolarHBondContact O-N 2.83Å; C34-E38 VanDerWaalsContact O-N 3.14Å; K35-E38 VanDerWaalsContact O-CB 3.26Å; K35-E38 WeakPolarHBondContact O-CB 3.49Å; K35-E38 PolarHBondContact O-N 2.92Å; E36-E38 VanDerWaalsContact C-N 3.26Å; E36-E38 PolarHBondContact O-N 3.18Å; E38-K42 HydrophobicContact CG-CD 4.21Å; E38-K42 VanDerWaalsContact O-CB 3.3Å; E38-K42 WeakPolarHBondContact O-CB 3.3Å; E38-K42 VanDerWaalsContact O-CG 3.24Å; E38-K42 WeakPolarHBondContact O-CG 3.28Å; E38-K42 PolarHBondContact O-N 2.91Å; E38-K42 WeakPolarHBondContact OE1-CE 3.43Å; E38-K42 IonicContact OE1-NZ 3.02Å; E38-K42 PolarHBondContact OE1-NZ 3.11Å; E38-K56 IonicContact OE1-NZ 3.7Å; E38-K56 IonicContact OE2-NZ 2.65Å; E38-K56 PolarHBondContact OE2-NZ 3.2Å
39S96.6Very high97Very high79 Ų7964 Ų6455%0.55233%0.328SS*.Hα-helixtrans-67.3-44.8-178.470.60000111.6M37 K42 S43M37-S39 VanDerWaalsContact C-N 3.25Å; M37-S39 PolarHBondContact O-N 3.42Å; M37-S39 VanDerWaalsContact O-N 3.16Å; S39-K42 PolarHBondContact O-N 2.94Å; S39-S43 WeakPolarHBondContact O-CB 3.42Å; S39-S43 PolarHBondContact O-N 3.48Å
40T97.4Very high97Very high20 Ų2064 Ų6412%0.12333%0.332CS..Hα-helixtrans-66.4-46.3178.1-65.50000111M37 K42 S43 L44 E94M37-T40 PolarHBondContact O-N 2.9Å; M37-T40 VanDerWaalsContact O-N 3.11Å; T40-K42 PolarHBondContact O-N 2.94Å; T40-S43 WeakPolarHBondContact O-CB 3.37Å; T40-S43 PolarHBondContact O-N 3.27Å; T40-L44 HydrophobicContact CG2-CD1 3.94Å; T40-L44 HydrophobicContact CG2-CG 4.47Å; T40-L44 WeakPolarHBondContact O-CG 3.48Å; T40-L44 PolarHBondContact O-N 3.36Å; T40-E94 HydrophobicContact CG2-CB 4.21Å; T40-E94 HydrophobicContact CG2-CG 4.11Å; T40-E94 VanDerWaalsContact OG1-CD 3.26Å; T40-E94 PolarHBondContact OG1-OE2 3.39Å
41V98.1Very high97.1Very high3 Ų361.8 Ų61.82%0.01833%0.326CS..Hα-helixtrans-59.8-45.6175.6178.90000110.9M1 M37 S43 L44 A45 V54 F77 L97M1-V41 HydrophobicContact SD-CB 4.42Å; M1-V41 HydrophobicContact SD-CG1 3.76Å; M37-V41 HydrophobicContact CB-CG2 4.33Å; M37-V41 VanDerWaalsContact O-CG2 3.3Å; M37-V41 WeakPolarHBondContact O-CG2 3.42Å; M37-V41 PolarHBondContact O-N 3.45Å; V41-S43 VanDerWaalsContact C-N 3.34Å; V41-S43 PolarHBondContact O-N 3.21Å; V41-L44 PolarHBondContact O-N 3.29Å; V41-A45 VanDerWaalsContact O-CB 3.25Å; V41-A45 WeakPolarHBondContact O-CB 3.36Å; V41-A45 PolarHBondContact O-N 3.11Å; V41-V54 HydrophobicContact CG1-CG1 3.69Å; V41-F77 HydrophobicContact CG2-CE1 3.76Å; V41-F77 HydrophobicContact CG2-CZ 4.05Å; V41-L97 HydrophobicContact CG2-CD2 3.71Å
42K98Very high97.2Very high83 Ų8361.6 Ų61.636%0.36133%0.325SS..Hα-helixtrans-59-44.5175.2-81.6175-179.5156.50112M1 E38 S39 T40 R46M1-K42 HydrophobicContact CE-CD 3.98Å; M1-K42 HydrophobicContact CE-CG 3.38Å; M1-K42 HydrophobicContact CG-CG 4.4Å; M1-K42 HydrophobicContact SD-CG 3.65Å; E38-K42 HydrophobicContact CG-CD 4.21Å; E38-K42 VanDerWaalsContact O-CB 3.3Å; E38-K42 WeakPolarHBondContact O-CB 3.3Å; E38-K42 VanDerWaalsContact O-CG 3.24Å; E38-K42 WeakPolarHBondContact O-CG 3.28Å; E38-K42 PolarHBondContact O-N 2.91Å; E38-K42 WeakPolarHBondContact OE1-CE 3.43Å; E38-K42 IonicContact OE1-NZ 3.02Å; E38-K42 PolarHBondContact OE1-NZ 3.11Å; S39-K42 PolarHBondContact O-N 2.94Å; T40-K42 PolarHBondContact O-N 2.94Å; K42-R46 WeakPolarHBondContact O-CG 3.37Å; K42-R46 PolarHBondContact O-N 3.4Å; K42-R46 VanDerWaalsContact O-N 3.11Å
43S98.2Very high97.2Very high60 Ų6061.8 Ų61.842%0.4232%0.32SS..Hα-helixtrans-62.8-49-179.7-170.10000111.5S39 T40 V41 A45 R46 K47S39-S43 WeakPolarHBondContact O-CB 3.42Å; S39-S43 PolarHBondContact O-N 3.48Å; T40-S43 WeakPolarHBondContact O-CB 3.37Å; T40-S43 PolarHBondContact O-N 3.27Å; V41-S43 VanDerWaalsContact C-N 3.34Å; V41-S43 PolarHBondContact O-N 3.21Å; S43-A45 PolarHBondContact O-N 3.48Å; S43-R46 PolarHBondContact O-N 3.44Å; S43-K47 WeakPolarHBondContact O-CB 3.47Å; S43-K47 PolarHBondContact O-N 3.2Å
44L98.3Very high97.3Very high10 Ų1059.4 Ų59.45%0.05230%0.304CS..Hα-helixtrans-64.9-40.5178.8-65.8170.1000112T40 V41 R46 K47 Y48 L97 T98 M101T40-L44 HydrophobicContact CG2-CD1 3.94Å; T40-L44 HydrophobicContact CG2-CG 4.47Å; T40-L44 WeakPolarHBondContact O-CG 3.48Å; T40-L44 PolarHBondContact O-N 3.36Å; V41-L44 PolarHBondContact O-N 3.29Å; L44-R46 VanDerWaalsContact C-N 3.27Å; L44-R46 PolarHBondContact O-N 3.03Å; L44-K47 PolarHBondContact O-N 3.27Å; L44-Y48 HydrophobicContact CB-CD2 4.48Å; L44-Y48 HydrophobicContact CD2-CD2 4.48Å; L44-Y48 HydrophobicContact CD2-CE2 3.94Å; L44-Y48 WeakPolarHBondContact O-CD2 3.17Å; L44-Y48 PolarHBondContact O-N 3.01Å; L44-L97 HydrophobicContact CD1-CD2 3.87Å; L44-L97 HydrophobicContact CD1-CG 3.75Å; L44-T98 HydrophobicContact CD2-CG2 4.2Å; L44-M101 HydrophobicContact CB-CE 4.01Å; L44-M101 HydrophobicContact CB-SD 3.62Å; L44-M101 HydrophobicContact CD1-SD 3.78Å; L44-M101 HydrophobicContact CG-SD 4.24Å
45A98Very high97.3Very high9 Ų959 Ų597%0.07430%0.301CS..Hα-helixtrans-60.4-36.8175.500000112.4M1 V41 S43 S49 V54M1-A45 HydrophobicContact CB-CB 3.95Å; V41-A45 VanDerWaalsContact O-CB 3.25Å; V41-A45 WeakPolarHBondContact O-CB 3.36Å; V41-A45 PolarHBondContact O-N 3.11Å; S43-A45 PolarHBondContact O-N 3.48Å; A45-S49 WeakPolarHBondContact O-CA 3.49Å; A45-S49 PolarHBondContact O-N 2.81Å; A45-V54 HydrophobicContact CB-CB 3.8Å; A45-V54 HydrophobicContact CB-CG2 3.56Å
46R98.1Very high97.4Very high160 Ų16053 Ų5360%0.60428%0.275SS*.Hα-helixtrans-71-49.1173.8-74.1-172.5-63.9-99.3-0.8111.3K42 S43 L44 Y48 S49K42-R46 WeakPolarHBondContact O-CG 3.37Å; K42-R46 PolarHBondContact O-N 3.4Å; K42-R46 VanDerWaalsContact O-N 3.11Å; S43-R46 PolarHBondContact O-N 3.44Å; L44-R46 VanDerWaalsContact C-N 3.27Å; L44-R46 PolarHBondContact O-N 3.03Å; R46-Y48 VanDerWaalsContact C-N 3.26Å; R46-Y48 PolarHBondContact O-N 2.88Å; R46-S49 WeakPolarHBondContact O-CB 3.37Å; R46-S49 PolarHBondContact O-N 2.91Å; R46-S49 PolarHBondContact O-OG 3.03Å
47K97.9Very high97.6Very high138 Ų13846.7 Ų46.760%0.625%0.246SC*.Hα-helixtrans-55.5-40.3-178.7-178.8176.8179.71780112.4S43 L44S43-K47 WeakPolarHBondContact O-CB 3.47Å; S43-K47 PolarHBondContact O-N 3.2Å; L44-K47 PolarHBondContact O-N 3.27Å
48Y97.6Very high97.6Very high30 Ų3046.9 Ų46.912%0.11825%0.247CC..THydrogen-bonded Turntrans-104.918.4-177-61.7-63.9000113.6L44 R46 S50 K51 A52 M101 V105L44-Y48 HydrophobicContact CB-CD2 4.48Å; L44-Y48 HydrophobicContact CD2-CD2 4.48Å; L44-Y48 HydrophobicContact CD2-CE2 3.94Å; L44-Y48 WeakPolarHBondContact O-CD2 3.17Å; L44-Y48 PolarHBondContact O-N 3.01Å; R46-Y48 VanDerWaalsContact C-N 3.26Å; R46-Y48 PolarHBondContact O-N 2.88Å; Y48-S50 PolarHBondContact O-N 2.62Å; Y48-K51 CarbonylContact O-C 3.57Å; Y48-K51 PolarHBondContact O-N 3.12Å; Y48-A52 PolarHBondContact O-N 2.87Å; Y48-M101 HydrophobicContact CD2-CB 4.37Å; Y48-M101 HydrophobicContact CD2-CE 3.85Å; Y48-M101 HydrophobicContact CE2-CB 4.16Å; Y48-V105 HydrophobicContact CD1-CB 4.39Å; Y48-V105 HydrophobicContact CD1-CG1 4.11Å; Y48-V105 HydrophobicContact CD1-CG2 3.91Å; Y48-V105 HydrophobicContact CE1-CG2 3.74Å; Y48-V105 HydrophobicContact CG-CG1 4.16Å
49S95.9Very high97.7Very high79 Ų7945.6 Ų45.655%0.55224%0.242SC*.THydrogen-bonded Turntrans-55.6-27.8-173.455.70000115.4A45 R46A45-S49 WeakPolarHBondContact O-CA 3.49Å; A45-S49 PolarHBondContact O-N 2.81Å; R46-S49 WeakPolarHBondContact O-CB 3.37Å; R46-S49 PolarHBondContact O-N 2.91Å; R46-S49 PolarHBondContact O-OG 3.03Å
50S95.6Very high97.7Very high86 Ų8646.3 Ų46.360%0.60124%0.239SC*.THydrogen-bonded Turntrans-79.8-21.7174.656.90000114.2K20 Y48K20-S50 WeakPolarHBondContact CE-O 3.39Å; Y48-S50 PolarHBondContact O-N 2.62Å
51K96.9Very high97.7Very high113 Ų11352.8 Ų52.849%0.49127%0.266SS..THydrogen-bonded Turntrans-117.4-15.3-172.6-60.9-170.5177.6-168.70114.3K20 L21 Y48 V105K20-K51 WeakPolarHBondContact CA-O 3.3Å; K20-K51 WeakPolarHBondContact CB-O 3.44Å; L21-K51 PolarHBondContact N-O 2.92Å; Y48-K51 CarbonylContact O-C 3.57Å; Y48-K51 PolarHBondContact O-N 3.12Å; K51-V105 HydrophobicContact CB-CB 4.24Å; K51-V105 HydrophobicContact CB-CG1 4.36Å; K51-V105 HydrophobicContact CD-CB 4.44Å
52A97.8Very high97.7Very high4 Ų453.4 Ų53.43%0.03327%0.268CS..EExtended strand (participates in β ladder)trans-144.4149-174.800000112.2L21 Y48 M101 V105L21-A52 HydrophobicContact CB-CB 4.03Å; L21-A52 CarbonylContact O-C 3.53Å; L21-A52 WeakPolarHBondContact O-CA 3.44Å; L21-A52 WeakPolarHBondContact O-CB 3.19Å; Y48-A52 PolarHBondContact O-N 2.87Å; A52-M101 HydrophobicContact CB-CE 4.4Å; A52-V105 HydrophobicContact CB-CG1 4.09Å
53V97.6Very high97.6Very high38 Ų3856.1 Ų56.123%0.2328%0.282CS..EExtended strand (participates in β ladder)trans-118.2124.4173-179.10000107.9A17 K20 L21 I22 V23 L55A17-V53 HydrophobicContact CB-CG2 4.28Å; K20-V53 HydrophobicContact CB-CG2 4.49Å; K20-V53 HydrophobicContact CD-CG2 4.17Å; L21-V53 PolarHBondContact O-N 2.77Å; I22-V53 CarbonylContact C-O 3.58Å; I22-V53 WeakPolarHBondContact CA-O 3.45Å; V23-V53 PolarHBondContact N-O 3.5Å; V53-L55 HydrophobicContact CG1-CD2 3.62Å; V53-L55 HydrophobicContact CG1-CG 4.13Å
54V98.3Very high97.5Very high7 Ų758.6 Ų58.64%0.04229%0.287CS..EExtended strand (participates in β ladder)trans-107120.7177.4-175.20000109.6M1 A2 V23 V41 A45 M101M1-V54 CarbonylContact C-O 3.57Å; M1-V54 WeakPolarHBondContact CA-O 3.35Å; M1-V54 HydrophobicContact CB-CB 3.92Å; M1-V54 HydrophobicContact CB-CG1 3.98Å; M1-V54 WeakPolarHBondContact CB-O 3.3Å; A2-V54 PolarHBondContact N-O 2.8Å; V23-V54 HydrophobicContact CB-CG1 4.4Å; V23-V54 HydrophobicContact CB-CG2 4.16Å; V23-V54 HydrophobicContact CG2-CG2 4.44Å; V23-V54 CarbonylContact O-C 3.43Å; V23-V54 WeakPolarHBondContact O-CA 3.41Å; V41-V54 HydrophobicContact CG1-CG1 3.69Å; A45-V54 HydrophobicContact CB-CB 3.8Å; A45-V54 HydrophobicContact CB-CG2 3.56Å; V54-M101 HydrophobicContact CG2-CE 4.01Å
55L98.4Very high97.5Very high0 Ų058.1 Ų58.10%029%0.285CS..EExtended strand (participates in β ladder)trans-115.2128-177.2-56-173.1000110.2A2 V4 R13 I14 I22 V23 L24 D25 V53A2-L55 CarbonylContact O-C 3.6Å; A2-L55 WeakPolarHBondContact O-CA 3.26Å; V4-L55 HydrophobicContact CG2-CB 4.21Å; R13-L55 HydrophobicContact CB-CD1 3.73Å; R13-L55 HydrophobicContact CB-CD2 4.21Å; R13-L55 HydrophobicContact CG-CD2 4.34Å; I14-L55 HydrophobicContact CD1-CD1 4.38Å; I22-L55 HydrophobicContact CG2-CD1 4.27Å; V23-L55 PolarHBondContact O-N 3.36Å; L24-L55 CarbonylContact C-O 3.6Å; L24-L55 WeakPolarHBondContact CA-O 3.28Å; L24-L55 HydrophobicContact CD2-CB 3.88Å; L24-L55 HydrophobicContact CD2-CD1 3.92Å; L24-L55 HydrophobicContact CD2-CG 4.27Å; D25-L55 PolarHBondContact N-O 2.81Å; V53-L55 HydrophobicContact CG1-CD2 3.62Å; V53-L55 HydrophobicContact CG1-CG 4.13Å
56K98.1Very high97.5Very high15 Ų1558.9 Ų58.97%0.06529%0.289CS..EExtended strand (participates in β ladder)trans-92.6130.2173.5-62.4-167.261.5178.50110.4M1 A2 V4 D25 Y27 E38M1-K56 HydrophobicContact CE-CD 3.52Å; M1-K56 HydrophobicContact CE-CG 4.5Å; M1-K56 HydrophobicContact CG-CD 4.41Å; M1-K56 HydrophobicContact SD-CD 3.81Å; M1-K56 HydrophobicContact SD-CG 4.22Å; A2-K56 PolarHBondContact O-N 2.83Å; V4-K56 PolarHBondContact N-O 2.84Å; D25-K56 HydrophobicContact CB-CG 4.34Å; D25-K56 CarbonylContact O-C 3.53Å; D25-K56 WeakPolarHBondContact O-CA 3.49Å; Y27-K56 HydrophobicContact CD1-CB 3.93Å; Y27-K56 HydrophobicContact CE1-CB 3.7Å; E38-K56 IonicContact OE1-NZ 3.7Å; E38-K56 IonicContact OE2-NZ 2.65Å; E38-K56 PolarHBondContact OE2-NZ 3.2Å
57I98.4Very high97.5Very high0 Ų057.2 Ų57.20%029%0.287CS..EExtended strand (participates in β ladder)trans-119.1117.1178.7-59.9172.9000108.2V4 Y10 L24 D25 F26 Y27 V59 F62 L65V4-I57 HydrophobicContact CB-CG1 4.48Å; V4-I57 HydrophobicContact CG2-CG1 4Å; Y10-I57 HydrophobicContact CD2-CD1 4.43Å; Y10-I57 HydrophobicContact CE2-CD1 4.29Å; L24-I57 HydrophobicContact CB-CD1 4Å; L24-I57 HydrophobicContact CD1-CD1 3.88Å; L24-I57 HydrophobicContact CD2-CD1 4.03Å; L24-I57 HydrophobicContact CG-CD1 4.19Å; D25-I57 PolarHBondContact O-N 3.34Å; F26-I57 WeakPolarHBondContact CA-O 3.24Å; F26-I57 HydrophobicContact CD1-CB 3.81Å; F26-I57 HydrophobicContact CD1-CD1 4.37Å; F26-I57 HydrophobicContact CD1-CG2 3.74Å; F26-I57 HydrophobicContact CE1-CB 3.89Å; F26-I57 HydrophobicContact CE1-CD1 3.71Å; F26-I57 HydrophobicContact CE1-CG1 4.42Å; F26-I57 HydrophobicContact CE1-CG2 3.61Å; F26-I57 HydrophobicContact CE2-CD1 4.07Å; F26-I57 HydrophobicContact CG-CB 4.37Å; F26-I57 HydrophobicContact CZ-CB 4.49Å; F26-I57 HydrophobicContact CZ-CD1 3.51Å; Y27-I57 WeakPolarHBondContact CD1-O 3.3Å; Y27-I57 PolarHBondContact N-O 3.12Å; I57-V59 PolarHBondContact O-N 3.38Å; I57-F62 HydrophobicContact CG2-CB 3.77Å; I57-F62 HydrophobicContact CG2-CD2 4.05Å; I57-F62 HydrophobicContact CG2-CG 4.18Å; I57-L65 HydrophobicContact CD1-CD1 3.93Å; I57-L65 HydrophobicContact CG1-CD1 4.41Å; I57-L65 HydrophobicContact CG2-CB 4.27Å; I57-L65 HydrophobicContact CG2-CD1 4.04Å
58D98.2Very high97.4Very high7 Ų756.1 Ų56.14%0.03728%0.28CS..EExtended strand (participates in β ladder)trans-79.1112.2175.6-172.9-13.7000108.8Y27 D60 K61 F62Y27-D58 HydrophobicContact CE1-CB 3.91Å; D58-D60 PolarHBondContact O-N 3.31Å; D58-D60 PolarHBondContact OD1-N 2.9Å; D58-K61 HydrophobicContact CB-CB 4.21Å; D58-K61 HydrophobicContact CB-CD 4.16Å; D58-K61 HydrophobicContact CB-CG 4.22Å; D58-K61 PolarHBondContact O-N 3.39Å; D58-K61 WeakPolarHBondContact OD2-CD 3.25Å; D58-K61 VanDerWaalsContact OD2-CE 3.27Å; D58-K61 WeakPolarHBondContact OD2-CE 3.47Å; D58-K61 IonicContact OD2-NZ 2.86Å; D58-F62 WeakPolarHBondContact O-CD2 3.47Å; D58-F62 PolarHBondContact O-N 3.47Å; D58-F62 VanDerWaalsContact O-N 3.08Å
59V98.1Very high97.4Very high16 Ų1655.5 Ų55.510%0.09728%0.277CS..THydrogen-bonded Turntrans-63.8-26.6-175.2-61.60000112.5F26 Y27 A28 I57 K61 T66 V71 M74F26-V59 HydrophobicContact CB-CG1 4.08Å; F26-V59 HydrophobicContact CD1-CG1 4.13Å; Y27-V59 PolarHBondContact O-N 3Å; A28-V59 HydrophobicContact CB-CG2 3.89Å; I57-V59 PolarHBondContact O-N 3.38Å; V59-K61 PolarHBondContact O-N 3.13Å; V59-T66 HydrophobicContact CG1-CG2 4.49Å; V59-V71 HydrophobicContact CG1-CG1 4.33Å; V59-M74 HydrophobicContact CB-SD 4.41Å; V59-M74 HydrophobicContact CG1-CG 3.92Å; V59-M74 HydrophobicContact CG1-SD 3.93Å; V59-M74 HydrophobicContact CG2-CE 3.87Å; V59-M74 HydrophobicContact CG2-CG 4.2Å; V59-M74 HydrophobicContact CG2-SD 3.92Å
60D96.8Very high97.5Very high95 Ų9559 Ų5951%0.50828%0.283SS..THydrogen-bonded Turntrans-74.3-17178.9-60.1-33.6000111.7W30 D58W30-D60 PolarHBondContact NE1-OD1 2.97Å; W30-D60 PolarHBondContact NE1-OD2 2.86Å; D58-D60 PolarHBondContact O-N 3.31Å; D58-D60 PolarHBondContact OD1-N 2.9Å
61K97.6Very high97.6Very high155 Ų15555.2 Ų55.267%0.67426%0.255SS*.THydrogen-bonded Turntrans-108-22.4-178.4-63.9-177.1-176.4173.30114D58 V59D58-K61 HydrophobicContact CB-CB 4.21Å; D58-K61 HydrophobicContact CB-CD 4.16Å; D58-K61 HydrophobicContact CB-CG 4.22Å; D58-K61 PolarHBondContact O-N 3.39Å; D58-K61 WeakPolarHBondContact OD2-CD 3.25Å; D58-K61 VanDerWaalsContact OD2-CE 3.27Å; D58-K61 WeakPolarHBondContact OD2-CE 3.47Å; D58-K61 IonicContact OD2-NZ 2.86Å; V59-K61 PolarHBondContact O-N 3.13Å
62F97.8Very high97.6Very high16 Ų1660 Ų607%0.0727%0.27CS..  trans-128.859-170.7-64-75.5000111.6V4 M7 I57 D58 E64 L65 T66V4-F62 HydrophobicContact CB-CE2 4.31Å; V4-F62 HydrophobicContact CB-CZ 4.44Å; V4-F62 HydrophobicContact CG1-CE1 4.03Å; V4-F62 HydrophobicContact CG1-CE2 4.01Å; V4-F62 HydrophobicContact CG1-CZ 3.7Å; V4-F62 WeakPolarHBondContact O-CE2 3.33Å; M7-F62 HydrophobicContact CG-CD1 4.49Å; M7-F62 HydrophobicContact SD-CD1 3.76Å; M7-F62 HydrophobicContact SD-CE1 4.25Å; I57-F62 HydrophobicContact CG2-CB 3.77Å; I57-F62 HydrophobicContact CG2-CD2 4.05Å; I57-F62 HydrophobicContact CG2-CG 4.18Å; D58-F62 WeakPolarHBondContact O-CD2 3.47Å; D58-F62 PolarHBondContact O-N 3.47Å; D58-F62 VanDerWaalsContact O-N 3.08Å; F62-E64 VanDerWaalsContact C-N 3.27Å; F62-E64 PolarHBondContact O-N 3.14Å; F62-L65 HydrophobicContact CB-CB 4.16Å; F62-L65 HydrophobicContact CB-CD1 4.04Å; F62-L65 HydrophobicContact CB-CG 4.23Å; F62-L65 HydrophobicContact CD1-CD1 4.25Å; F62-L65 HydrophobicContact CG-CD1 4.24Å; F62-L65 PolarHBondContact O-N 3.16Å; F62-T66 PolarHBondContact O-N 2.96Å; F62-T66 PolarHBondContact O-OG1 3.2Å
63E96Very high97.5Very high140 Ų14062.4 Ų62.465%0.65429%0.287SS*.Hα-helixtrans-53.7-42.6178.2-172.8170.5-160.700112.2L65 T66 E67E63-L65 VanDerWaalsContact C-N 3.28Å; E63-L65 PolarHBondContact O-N 3.43Å; E63-T66 CarbonylContact O-C 3.57Å; E63-T66 WeakPolarHBondContact O-CA 3.3Å; E63-T66 WeakPolarHBondContact O-CB 3.48Å; E63-T66 PolarHBondContact O-N 2.94Å; E63-E67 HydrophobicContact CG-CG 4.41Å; E63-E67 WeakPolarHBondContact O-CG 3.47Å; E63-E67 PolarHBondContact O-N 2.88Å
64E97.1Very high97.5Very high113 Ų11362.7 Ų62.753%0.52829%0.287SS..Hα-helixtrans-55.4-41176.2-171.9-166.2149.500112.6M7 F62 R68M7-E64 WeakPolarHBondContact CE-OE2 3.29Å; F62-E64 VanDerWaalsContact C-N 3.27Å; F62-E64 PolarHBondContact O-N 3.14Å; E64-R68 WeakPolarHBondContact O-CB 3.39Å; E64-R68 PolarHBondContact O-N 2.95Å
65L97.8Very high97.5Very high0 Ų062.4 Ų62.40%029%0.285CS..Hα-helixtrans-73.6-39.7177.5-63.4-179.4000111M7 Y10 F26 I57 F62 E63 E67 R68 Y69M7-L65 HydrophobicContact CE-CD2 3.78Å; M7-L65 HydrophobicContact CE-CG 4.06Å; M7-L65 HydrophobicContact SD-CD1 4.04Å; M7-L65 HydrophobicContact SD-CD2 4.28Å; M7-L65 HydrophobicContact SD-CG 3.92Å; Y10-L65 HydrophobicContact CD1-CD1 4.31Å; Y10-L65 HydrophobicContact CD1-CD2 3.96Å; Y10-L65 HydrophobicContact CD2-CD1 3.84Å; Y10-L65 HydrophobicContact CE1-CD2 3.69Å; Y10-L65 HydrophobicContact CE2-CD1 4.17Å; Y10-L65 HydrophobicContact CE2-CD2 4.25Å; Y10-L65 HydrophobicContact CG-CD1 3.91Å; Y10-L65 HydrophobicContact CG-CD2 4.37Å; F26-L65 HydrophobicContact CE1-CB 4.04Å; F26-L65 HydrophobicContact CZ-CB 4.45Å; I57-L65 HydrophobicContact CD1-CD1 3.93Å; I57-L65 HydrophobicContact CG1-CD1 4.41Å; I57-L65 HydrophobicContact CG2-CB 4.27Å; I57-L65 HydrophobicContact CG2-CD1 4.04Å; F62-L65 HydrophobicContact CB-CB 4.16Å; F62-L65 HydrophobicContact CB-CD1 4.04Å; F62-L65 HydrophobicContact CB-CG 4.23Å; F62-L65 HydrophobicContact CD1-CD1 4.25Å; F62-L65 HydrophobicContact CG-CD1 4.24Å; F62-L65 PolarHBondContact O-N 3.16Å; E63-L65 VanDerWaalsContact C-N 3.28Å; E63-L65 PolarHBondContact O-N 3.43Å; L65-E67 VanDerWaalsContact C-N 3.31Å; L65-E67 PolarHBondContact O-N 3.26Å; L65-R68 PolarHBondContact O-N 3.45Å; L65-Y69 HydrophobicContact CD2-CE2 4.41Å; L65-Y69 WeakPolarHBondContact O-CB 3.48Å; L65-Y69 VanDerWaalsContact O-CD2 3.29Å; L65-Y69 WeakPolarHBondContact O-CD2 3.19Å; L65-Y69 PolarHBondContact O-N 3.45Å
66T97.3Very high97.5Very high25 Ų2562.9 Ų62.915%0.15329%0.288CS..Hα-helixtrans-56.8-46174.7-57.30000110.7V59 F62 E63 K70 V71V59-T66 HydrophobicContact CG1-CG2 4.49Å; F62-T66 PolarHBondContact O-N 2.96Å; F62-T66 PolarHBondContact O-OG1 3.2Å; E63-T66 CarbonylContact O-C 3.57Å; E63-T66 WeakPolarHBondContact O-CA 3.3Å; E63-T66 WeakPolarHBondContact O-CB 3.48Å; E63-T66 PolarHBondContact O-N 2.94Å; T66-K70 PolarHBondContact O-N 2.94Å; T66-V71 HydrophobicContact CG2-CB 3.85Å; T66-V71 HydrophobicContact CG2-CG1 4.29Å; T66-V71 PolarHBondContact O-N 2.05Å
67E97.8Very high97.5Very high124 Ų12462.2 Ų62.258%0.57929%0.285SS*.Hα-helixtrans-66.7-51176.4-70.1-172.7159.800112.4E63 L65 Y69 K70E63-E67 HydrophobicContact CG-CG 4.41Å; E63-E67 WeakPolarHBondContact O-CG 3.47Å; E63-E67 PolarHBondContact O-N 2.88Å; L65-E67 VanDerWaalsContact C-N 3.31Å; L65-E67 PolarHBondContact O-N 3.26Å; E67-Y69 PolarHBondContact O-N 3.06Å; E67-K70 PolarHBondContact O-N 3.41Å
68R97Very high97.5Very high116 Ų11662.3 Ų62.344%0.43829%0.285SS..Hα-helixtrans-53.3-41.8-180177176178.6174.1-1.4112E64 L65E64-R68 WeakPolarHBondContact O-CB 3.39Å; E64-R68 PolarHBondContact O-N 2.95Å; L65-R68 PolarHBondContact O-N 3.45Å
69Y97.8Very high97.6Very high16 Ų1662 Ų626%0.06328%0.283CS..THydrogen-bonded Turntrans-93.22.5-179.2-70.3-70000114Y10 L24 F26 L65 E67 V71 V78 L80Y10-Y69 WeakPolarHBondContact OH-CE2 3.08Å; Y10-Y69 PolarHBondContact OH-OH 2.69Å; L24-Y69 HydrophobicContact CD1-CD2 4.11Å; L24-Y69 HydrophobicContact CD1-CE1 4.27Å; L24-Y69 HydrophobicContact CD1-CE2 3.57Å; F26-Y69 HydrophobicContact CE1-CD2 4.47Å; F26-Y69 HydrophobicContact CE2-CD2 4.19Å; F26-Y69 HydrophobicContact CE2-CG 4.22Å; F26-Y69 AromaticContact CZ-CD2 3.5Å; F26-Y69 HydrophobicContact CZ-CD2 3.5Å; F26-Y69 HydrophobicContact CZ-CE2 4.31Å; F26-Y69 AromaticContact CZ-CG 3.91Å; F26-Y69 HydrophobicContact CZ-CG 3.91Å; L65-Y69 HydrophobicContact CD2-CE2 4.41Å; L65-Y69 WeakPolarHBondContact O-CB 3.48Å; L65-Y69 VanDerWaalsContact O-CD2 3.29Å; L65-Y69 WeakPolarHBondContact O-CD2 3.19Å; L65-Y69 PolarHBondContact O-N 3.45Å; E67-Y69 PolarHBondContact O-N 3.06Å; Y69-V71 VanDerWaalsContact C-N 3.27Å; Y69-V71 PolarHBondContact O-N 3Å; Y69-V78 HydrophobicContact CD1-CB 4.49Å; Y69-V78 HydrophobicContact CD1-CG1 3.78Å; Y69-V78 HydrophobicContact CD1-CG2 4.34Å; Y69-V78 HydrophobicContact CE1-CG1 4.02Å; Y69-V78 HydrophobicContact CG-CG2 4.45Å; Y69-L80 HydrophobicContact CE1-CD1 4.42Å; Y69-L80 HydrophobicContact CE1-CD2 3.81Å; Y69-L80 VanDerWaalsContact OH-CD1 3.3Å; Y69-L80 WeakPolarHBondContact OH-CD1 3.33Å
70K97.1Very high97.6Very high154 Ų15461.2 Ų61.267%0.6728%0.279SS*.THydrogen-bonded Turntrans54.941.5179.8-57.4-177.5178.6-173.50112.4T66 E67 R72T66-K70 PolarHBondContact O-N 2.94Å; E67-K70 PolarHBondContact O-N 3.41Å; K70-R72 PolarHBondContact O-N 3.18Å
71V97.9Very high97.5Very high5 Ų558.3 Ų58.33%0.0326%0.261CS..  trans-74.5123.8178.8176.50000108.7F26 V59 T66 Y69 M74 T76F26-V71 HydrophobicContact CB-CG1 3.97Å; F26-V71 HydrophobicContact CB-CG2 4.2Å; F26-V71 HydrophobicContact CD1-CB 4.46Å; F26-V71 HydrophobicContact CD1-CG1 4.45Å; F26-V71 HydrophobicContact CD1-CG2 3.76Å; F26-V71 HydrophobicContact CD2-CG2 3.72Å; F26-V71 HydrophobicContact CE1-CG2 3.98Å; F26-V71 HydrophobicContact CE2-CG2 3.96Å; F26-V71 HydrophobicContact CG-CB 4.48Å; F26-V71 HydrophobicContact CG-CG1 4.25Å; F26-V71 HydrophobicContact CG-CG2 3.62Å; F26-V71 HydrophobicContact CZ-CG2 4.09Å; V59-V71 HydrophobicContact CG1-CG1 4.33Å; T66-V71 HydrophobicContact CG2-CB 3.85Å; T66-V71 HydrophobicContact CG2-CG1 4.29Å; T66-V71 PolarHBondContact O-N 2.05Å; Y69-V71 VanDerWaalsContact C-N 3.27Å; Y69-V71 PolarHBondContact O-N 3Å; V71-M74 HydrophobicContact CG1-SD 4.33Å; V71-T76 HydrophobicContact CG2-CG2 4.04Å
72R95.9Very high97.3Very high213 Ų21356.8 Ų56.880%0.80426%0.256SS*.  trans-121.9-8.2-177.8-61.1-59.8-173.7-1612.2113.8K70K70-R72 PolarHBondContact O-N 3.18Å
73S96.3Very high96.9Very high55 Ų5560 Ų6039%0.38527%0.274SS..SBendtrans-157.6152.1-177.353.90000109.8T76 A90S73-T76 PolarHBondContact O-OG1 3.43Å; S73-A90 VanDerWaalsContact OG-CB 3.28Å; S73-A90 WeakPolarHBondContact OG-CB 3.03Å
74M97.6Very high96.9Very high45 Ų4562.4 Ų62.422%0.22228%0.277CS..SBendtrans-118.2142.8-179.4-68.370.866.500110.8A28 W30 C31 V59 V71A28-M74 HydrophobicContact CB-CE 4.26Å; W30-M74 HydrophobicContact CH2-CE 3.21Å; W30-M74 HydrophobicContact CZ2-CE 3.65Å; W30-M74 HydrophobicContact CZ3-CE 4.07Å; C31-M74 HydrophobicContact CB-CB 4.38Å; V59-M74 HydrophobicContact CB-SD 4.41Å; V59-M74 HydrophobicContact CG1-CG 3.92Å; V59-M74 HydrophobicContact CG1-SD 3.93Å; V59-M74 HydrophobicContact CG2-CE 3.87Å; V59-M74 HydrophobicContact CG2-CG 4.2Å; V59-M74 HydrophobicContact CG2-SD 3.92Å; V71-M74 HydrophobicContact CG1-SD 4.33Å
75P98.1Very high96.8Very high0 Ų063.6 Ų63.60%028%0.277CS..SBendcis-72.7150.3-5.130.7-33.9000111.9F26 M37 F77 G91 A92F26-P75 VanDerWaalsContact O-CA 3.3Å; F26-P75 WeakPolarHBondContact O-CA 2.99Å; M37-P75 HydrophobicContact CG-CG 4.16Å; P75-F77 HydrophobicContact CB-CE2 3.87Å; P75-F77 HydrophobicContact CB-CZ 3.84Å; P75-F77 HydrophobicContact CG-CE2 3.95Å; P75-F77 HydrophobicContact CG-CZ 4.17Å; P75-G91 PolarHBondContact O-N 3.3Å; P75-A92 HydrophobicContact CG-CB 4.24Å
76T98.8Very high96.8Very high11 Ų1167.4 Ų67.47%0.06730%0.297CS..EExtended strand (participates in β ladder)trans-124.7131165.1-740000108.8F26 V71 S73 V78 F89 A90F26-T76 WeakPolarHBondContact CB-O 3.15Å; F26-T76 PolarHBondContact N-O 2.96Å; F26-T76 PolarHBondContact O-N 3.02Å; F26-T76 VanDerWaalsContact O-N 3.12Å; V71-T76 HydrophobicContact CG2-CG2 4.04Å; S73-T76 PolarHBondContact O-OG1 3.43Å; T76-V78 HydrophobicContact CG2-CG2 4.18Å; T76-F89 WeakPolarHBondContact CA-O 2.95Å; T76-A90 WeakPolarHBondContact OG1-CB 3.44Å
77F98.7Very high96.9Very high1 Ų167.8 Ų67.80%0.00430%0.302CS..EExtended strand (participates in β ladder)trans-106.6127.2177.8-57.7-78.8000109.9V23 L24 D25 M37 V41 P75 F79 S88 F89 L97V23-F77 HydrophobicContact CG1-CD1 4.46Å; L24-F77 CarbonylContact O-C 3.56Å; L24-F77 VanDerWaalsContact O-CA 3.28Å; L24-F77 WeakPolarHBondContact O-CA 3.41Å; D25-F77 HydrophobicContact CB-CD1 4.09Å; D25-F77 HydrophobicContact CB-CE1 3.95Å; D25-F77 WeakPolarHBondContact OD1-CE1 3.18Å; M37-F77 HydrophobicContact CB-CZ 4.49Å; M37-F77 HydrophobicContact CE-CE2 3.93Å; M37-F77 HydrophobicContact CE-CZ 3.83Å; V41-F77 HydrophobicContact CG2-CE1 3.76Å; V41-F77 HydrophobicContact CG2-CZ 4.05Å; P75-F77 HydrophobicContact CB-CE2 3.87Å; P75-F77 HydrophobicContact CB-CZ 3.84Å; P75-F77 HydrophobicContact CG-CE2 3.95Å; P75-F77 HydrophobicContact CG-CZ 4.17Å; F77-F79 HydrophobicContact CB-CE2 4.04Å; F77-F79 HydrophobicContact CB-CZ 4.21Å; F77-S88 CarbonylContact O-C 3.59Å; F77-S88 WeakPolarHBondContact O-CA 3.21Å; F77-S88 WeakPolarHBondContact O-CB 3.47Å; F77-F89 HydrophobicContact CB-CD1 4.32Å; F77-F89 HydrophobicContact CB-CE1 3.91Å; F77-F89 HydrophobicContact CB-CZ 4.15Å; F77-F89 HydrophobicContact CD2-CD2 4.35Å; F77-F89 HydrophobicContact CD2-CE1 4.09Å; F77-F89 AromaticContact CD2-CE2 3.58Å; F77-F89 HydrophobicContact CD2-CE2 3.58Å; F77-F89 AromaticContact CD2-CZ 3.43Å; F77-F89 HydrophobicContact CD2-CZ 3.43Å; F77-F89 VanDerWaalsContact CD2-CZ 3.43Å; F77-F89 HydrophobicContact CE2-CE2 4.18Å; F77-F89 HydrophobicContact CE2-CZ 4.18Å; F77-F89 HydrophobicContact CG-CE1 4.34Å; F77-F89 HydrophobicContact CG-CZ 4.07Å; F77-F89 PolarHBondContact N-O 3.02Å; F77-F89 PolarHBondContact O-N 3.06Å; F77-L97 HydrophobicContact CB-CD1 4.37Å; F77-L97 HydrophobicContact CD1-CD1 3.9Å; F77-L97 HydrophobicContact CD1-CD2 4.47Å; F77-L97 HydrophobicContact CD2-CD1 4.35Å; F77-L97 HydrophobicContact CE1-CD1 4.29Å; F77-L97 HydrophobicContact CE1-CD2 4.02Å; F77-L97 HydrophobicContact CE2-CD2 4.47Å; F77-L97 HydrophobicContact CG-CD1 3.93Å; F77-L97 HydrophobicContact CZ-CD2 4.01Å
78V98.8Very high96.9Very high1 Ų164.6 Ų64.61%0.00629%0.294CS..EExtended strand (participates in β ladder)trans-119.2132.3174.9-174.90000109.5V23 L24 F26 Y69 T76 L80 R85V23-V78 CarbonylContact C-O 3.58Å; V23-V78 WeakPolarHBondContact CA-O 3.37Å; L24-V78 HydrophobicContact CB-CB 4.17Å; L24-V78 PolarHBondContact N-O 3.39Å; L24-V78 PolarHBondContact O-N 2.85Å; F26-V78 HydrophobicContact CD2-CG2 4.1Å; F26-V78 HydrophobicContact CE2-CB 4.3Å; F26-V78 HydrophobicContact CE2-CG2 3.72Å; Y69-V78 HydrophobicContact CD1-CB 4.49Å; Y69-V78 HydrophobicContact CD1-CG1 3.78Å; Y69-V78 HydrophobicContact CD1-CG2 4.34Å; Y69-V78 HydrophobicContact CE1-CG1 4.02Å; Y69-V78 HydrophobicContact CG-CG2 4.45Å; T76-V78 HydrophobicContact CG2-CG2 4.18Å; V78-L80 HydrophobicContact CG1-CD2 3.69Å; V78-L80 HydrophobicContact CG1-CG 4.44Å; V78-R85 HydrophobicContact CG1-CG 3.98Å
79F98.6Very high96.9Very high0 Ų059.8 Ų59.80%028%0.276CS..EExtended strand (participates in β ladder)trans-108.1123.5-177.8-58.7-92.8000109.6L21 I22 V23 F77 L86 A87 F89 L97 M100 M101 L104L21-F79 HydrophobicContact CD1-CB 4.3Å; L21-F79 HydrophobicContact CD1-CD1 4.44Å; L21-F79 HydrophobicContact CD2-CD1 4.33Å; I22-F79 CarbonylContact O-C 3.58Å; I22-F79 WeakPolarHBondContact O-CA 3.44Å; V23-F79 HydrophobicContact CG1-CD1 4.31Å; V23-F79 HydrophobicContact CG1-CE1 3.97Å; V23-F79 HydrophobicContact CG1-CZ 4.42Å; V23-F79 HydrophobicContact CG2-CD1 3.83Å; V23-F79 HydrophobicContact CG2-CE1 3.9Å; F77-F79 HydrophobicContact CB-CE2 4.04Å; F77-F79 HydrophobicContact CB-CZ 4.21Å; F79-L86 HydrophobicContact CB-CB 4.42Å; F79-L86 PolarHBondContact O-N 2.86Å; F79-A87 HydrophobicContact CD2-CB 4.27Å; F79-A87 PolarHBondContact N-O 2.84Å; F79-A87 PolarHBondContact O-N 2.81Å; F79-F89 AromaticContact CE2-CD1 3.87Å; F79-F89 HydrophobicContact CE2-CD1 3.87Å; F79-F89 AromaticContact CE2-CE1 3.73Å; F79-F89 HydrophobicContact CE2-CE1 3.73Å; F79-F89 HydrophobicContact CZ-CD1 4.47Å; F79-F89 AromaticContact CZ-CE1 3.88Å; F79-F89 HydrophobicContact CZ-CE1 3.88Å; F79-L97 HydrophobicContact CE1-CD1 4.47Å; F79-L97 HydrophobicContact CZ-CD1 4Å; F79-M100 HydrophobicContact CD2-CE 3.53Å; F79-M100 HydrophobicContact CE1-CB 4.12Å; F79-M100 HydrophobicContact CE2-CB 4.23Å; F79-M100 HydrophobicContact CE2-CE 3.42Å; F79-M100 VanDerWaalsContact CE2-CE 3.42Å; F79-M100 HydrophobicContact CE2-SD 3.86Å; F79-M100 HydrophobicContact CG-CE 4.34Å; F79-M100 HydrophobicContact CZ-CB 3.76Å; F79-M100 HydrophobicContact CZ-CE 4.13Å; F79-M100 HydrophobicContact CZ-SD 4.27Å; F79-M101 HydrophobicContact CE1-CG 3.86Å; F79-L104 HydrophobicContact CB-CD1 3.66Å; F79-L104 HydrophobicContact CD1-CD1 3.59Å; F79-L104 HydrophobicContact CD2-CD1 4.31Å; F79-L104 HydrophobicContact CE1-CD1 4.33Å; F79-L104 HydrophobicContact CG-CD1 3.58Å
80L97.9Very high97Very high1 Ų161.5 Ų61.51%0.00529%0.294CS..EExtended strand (participates in β ladder)trans-124.2154.5178.7-38.4171.4000111I14 I22 L24 Y69 V78 R84 R85I14-L80 HydrophobicContact CD1-CD1 3.95Å; I22-L80 HydrophobicContact CB-CB 4.1Å; I22-L80 HydrophobicContact CD1-CB 4.3Å; I22-L80 HydrophobicContact CG2-CD1 4.33Å; I22-L80 PolarHBondContact N-O 3.22Å; I22-L80 PolarHBondContact O-N 3.28Å; L24-L80 HydrophobicContact CD1-CD1 3.84Å; L24-L80 HydrophobicContact CG-CD1 4.14Å; Y69-L80 HydrophobicContact CE1-CD1 4.42Å; Y69-L80 HydrophobicContact CE1-CD2 3.81Å; Y69-L80 VanDerWaalsContact OH-CD1 3.3Å; Y69-L80 WeakPolarHBondContact OH-CD1 3.33Å; V78-L80 HydrophobicContact CG1-CD2 3.69Å; V78-L80 HydrophobicContact CG1-CG 4.44Å; L80-R84 CarbonylContact C-O 3.57Å; L80-R84 WeakPolarHBondContact CA-O 3.33Å; L80-R85 HydrophobicContact CD2-CB 3.89Å; L80-R85 HydrophobicContact CD2-CG 4.24Å
81R95.9Very high97Very high34 Ų3455.5 Ų55.513%0.12828%0.276CS..EExtended strand (participates in β ladder)trans-143.5134.8162.2176.2174-79.5162.8-3.9108D19 N83 R84 L86 L104 A107D19-R81 PolarHBondContact O-NE 2.93Å; D19-R81 VanDerWaalsContact O-NE 3.07Å; D19-R81 VanDerWaalsContact OD1-CD 3.22Å; D19-R81 WeakPolarHBondContact OD1-CD 3.16Å; D19-R81 IonicContact OD1-NE 3.63Å; R81-N83 PolarHBondContact O-N 3Å; R81-R84 PolarHBondContact N-O 2.65Å; R81-R84 WeakPolarHBondContact O-CB 3.46Å; R81-R84 PolarHBondContact O-N 3.22Å; R81-L86 HydrophobicContact CB-CD1 3.86Å; R81-L86 HydrophobicContact CB-CD2 4.43Å; R81-L86 HydrophobicContact CB-CG 4.32Å; R81-L104 PolarHBondContact NH2-O 3.08Å; R81-L104 VanDerWaalsContact NH2-O 3.09Å; R81-A107 PolarHBondContact NH1-O 3.07Å; R81-A107 VanDerWaalsContact NH1-O 3.08Å; R81-A107 PolarHBondContact NH1-OXT 3.27Å; R81-A107 PolarHBondContact NH2-OXT 3.15Å
82Q93.3Very high97Very high123 Ų12357.5 Ų57.558%0.57529%0.293SS*.THydrogen-bonded Turntrans48.145.7-176.3-62.1176.9-33.900112.2R84Q82-R84 PolarHBondContact O-N 3.39Å
83N90.2Very high97.1Very high84 Ų8450.3 Ų50.345%0.44927%0.27SS..THydrogen-bonded Turntrans60.211.4-177.9-161.530.9000115.6I14 R81I14-N83 HydrophobicContact CG2-CB 4.07Å; R81-N83 PolarHBondContact O-N 3Å
84R94.3Very high97.1Very high190 Ų19052 Ų5272%0.71727%0.272SS*.EExtended strand (participates in β ladder)trans-101132.2174.6-64-176.7178.6-161.4-0.2110.7L80 R81 Q82 L86L80-R84 CarbonylContact C-O 3.57Å; L80-R84 WeakPolarHBondContact CA-O 3.33Å; R81-R84 PolarHBondContact N-O 2.65Å; R81-R84 WeakPolarHBondContact O-CB 3.46Å; R81-R84 PolarHBondContact O-N 3.22Å; Q82-R84 PolarHBondContact O-N 3.39Å; R84-L86 PolarHBondContact O-N 3.04Å
85R96.8Very high97.2Very high137 Ų13757 Ų5752%0.51730%0.295SS..EExtended strand (participates in β ladder)trans-72.8118.9176-175.5175.364.9-177.5-0.4110.5V78 L80V78-R85 HydrophobicContact CG1-CG 3.98Å; L80-R85 HydrophobicContact CD2-CB 3.89Å; L80-R85 HydrophobicContact CD2-CG 4.24Å
86L97.6Very high97.2Very high81 Ų8161.4 Ų61.442%0.42431%0.314SS..EExtended strand (participates in β ladder)trans-87.6-45.5176.1-56.3-177.8000111.2L21 F79 R81 R84 L104L21-L86 HydrophobicContact CD1-CD1 3.98Å; F79-L86 HydrophobicContact CB-CB 4.42Å; F79-L86 PolarHBondContact O-N 2.86Å; R81-L86 HydrophobicContact CB-CD1 3.86Å; R81-L86 HydrophobicContact CB-CD2 4.43Å; R81-L86 HydrophobicContact CB-CG 4.32Å; R84-L86 PolarHBondContact O-N 3.04Å; L86-L104 HydrophobicContact CD1-CD2 4.2Å
87A97.7Very high97.1Very high32 Ų3260.9 Ų60.926%0.26431%0.311SS..EExtended strand (participates in β ladder)trans-163.1168.9-178.400000111.1F79 M100F79-A87 HydrophobicContact CD2-CB 4.27Å; F79-A87 PolarHBondContact N-O 2.84Å; F79-A87 PolarHBondContact O-N 2.81Å; A87-M100 HydrophobicContact CB-CE 3.34Å
88S98.2Very high97.1Very high58 Ų5863 Ų6341%0.40632%0.324SS..EExtended strand (participates in β ladder)trans-155.8153.5170.453.50000111F77F77-S88 CarbonylContact O-C 3.59Å; F77-S88 WeakPolarHBondContact O-CA 3.21Å; F77-S88 WeakPolarHBondContact O-CB 3.47Å
89F98.5Very high97.1Very high14 Ų1468.1 Ų68.16%0.06135%0.351CS..EExtended strand (participates in β ladder)trans-151156.5166.372.3-86.4000111.1T76 F77 F79 D93 K96 L97 M100T76-F89 WeakPolarHBondContact CA-O 2.95Å; F77-F89 HydrophobicContact CB-CD1 4.32Å; F77-F89 HydrophobicContact CB-CE1 3.91Å; F77-F89 HydrophobicContact CB-CZ 4.15Å; F77-F89 HydrophobicContact CD2-CD2 4.35Å; F77-F89 HydrophobicContact CD2-CE1 4.09Å; F77-F89 AromaticContact CD2-CE2 3.58Å; F77-F89 HydrophobicContact CD2-CE2 3.58Å; F77-F89 AromaticContact CD2-CZ 3.43Å; F77-F89 HydrophobicContact CD2-CZ 3.43Å; F77-F89 VanDerWaalsContact CD2-CZ 3.43Å; F77-F89 HydrophobicContact CE2-CE2 4.18Å; F77-F89 HydrophobicContact CE2-CZ 4.18Å; F77-F89 HydrophobicContact CG-CE1 4.34Å; F77-F89 HydrophobicContact CG-CZ 4.07Å; F77-F89 PolarHBondContact N-O 3.02Å; F77-F89 PolarHBondContact O-N 3.06Å; F79-F89 AromaticContact CE2-CD1 3.87Å; F79-F89 HydrophobicContact CE2-CD1 3.87Å; F79-F89 AromaticContact CE2-CE1 3.73Å; F79-F89 HydrophobicContact CE2-CE1 3.73Å; F79-F89 HydrophobicContact CZ-CD1 4.47Å; F79-F89 AromaticContact CZ-CE1 3.88Å; F79-F89 HydrophobicContact CZ-CE1 3.88Å; F89-D93 HydrophobicContact CE2-CB 4.3Å; F89-K96 HydrophobicContact CB-CD 4.4Å; F89-K96 HydrophobicContact CD1-CD 4.32Å; F89-K96 HydrophobicContact CD1-CG 4.27Å; F89-K96 HydrophobicContact CD2-CD 3.84Å; F89-K96 HydrophobicContact CD2-CG 4.37Å; F89-K96 HydrophobicContact CE1-CG 4.17Å; F89-K96 HydrophobicContact CE2-CB 4.42Å; F89-K96 HydrophobicContact CE2-CD 4.15Å; F89-K96 HydrophobicContact CE2-CG 4.29Å; F89-K96 HydrophobicContact CG-CD 3.93Å; F89-K96 HydrophobicContact CG-CG 4.36Å; F89-K96 HydrophobicContact CZ-CB 4.34Å; F89-K96 HydrophobicContact CZ-CG 4.18Å; F89-L97 HydrophobicContact CE1-CD1 4.47Å; F89-L97 HydrophobicContact CZ-CB 3.93Å; F89-L97 HydrophobicContact CZ-CD1 4.3Å; F89-M100 HydrophobicContact CD1-CE 4.32Å; F89-M100 HydrophobicContact CD1-SD 3.35Å; F89-M100 WeakPolarHBondContact CD1-SD 3.16Å; F89-M100 HydrophobicContact CE1-SD 3.6Å; F89-M100 HydrophobicContact CG-SD 4.4Å
90A98.2Very high97.1Very high52 Ų5269.9 Ų69.943%0.4336%0.36SS..EExtended strand (participates in β ladder)trans-107.9154.9174.200000111.4S73 T76S73-A90 VanDerWaalsContact OG-CB 3.28Å; S73-A90 WeakPolarHBondContact OG-CB 3.03Å; T76-A90 WeakPolarHBondContact OG1-CB 3.44Å
91G97.3Very high97.1Very high29 Ų2969.9 Ų69.930%0.29936%0.36SS..SBendtrans105.5154.7176.300000113.7P75 D93P75-G91 PolarHBondContact O-N 3.3Å; G91-D93 PolarHBondContact O-N 3.24Å; G91-D93 VanDerWaalsContact O-N 3.08Å
92A97.8Very high97.2Very high47 Ų4769.6 Ų69.639%0.38836%0.364SS..  trans-78.585.317400000110.2P33 M37 P75P33-A92 HydrophobicContact CB-CB 3.76Å; M37-A92 HydrophobicContact CG-CB 3.58Å; M37-A92 HydrophobicContact SD-CB 3.89Å; P75-A92 HydrophobicContact CG-CB 4.24Å
93D97.9Very high97.4Very high62 Ų6271.3 Ų71.333%0.33237%0.37SS..  trans-125.897.1177.5-175.8-20.7000109.7F89 G91 H95 K96 L97F89-D93 HydrophobicContact CE2-CB 4.3Å; G91-D93 PolarHBondContact O-N 3.24Å; G91-D93 VanDerWaalsContact O-N 3.08Å; D93-H95 PolarHBondContact OD1-N 3.2Å; D93-K96 HydrophobicContact CB-CB 3.93Å; D93-K96 VanDerWaalsContact OD1-CB 3.3Å; D93-K96 WeakPolarHBondContact OD1-CB 3.43Å; D93-K96 PolarHBondContact OD1-N 3.25Å; D93-K96 WeakPolarHBondContact OD2-CB 3.42Å; D93-L97 WeakPolarHBondContact O-CB 3.33Å; D93-L97 PolarHBondContact O-N 3.04Å
94E97.8Very high97.7Very high90 Ų9068.6 Ų68.642%0.42136%0.355SS..Hα-helixtrans-64.2-40.1-178-67.4-167.4-153.400113.2M37 T40 T98M37-E94 HydrophobicContact CE-CG 4.04Å; M37-E94 HydrophobicContact SD-CB 4.47Å; M37-E94 HydrophobicContact SD-CG 3.45Å; M37-E94 WeakPolarHBondContact SD-CG 3.45Å; T40-E94 HydrophobicContact CG2-CB 4.21Å; T40-E94 HydrophobicContact CG2-CG 4.11Å; T40-E94 VanDerWaalsContact OG1-CD 3.26Å; T40-E94 PolarHBondContact OG1-OE2 3.39Å; E94-T98 WeakPolarHBondContact O-CB 3.38Å; E94-T98 PolarHBondContact O-N 3.36Å; E94-T98 PolarHBondContact O-OG1 3.12Å
95H98.1Very high97.7Very high150 Ų15060.1 Ų60.169%0.69433%0.325SS*.Hα-helixtrans-66.6-46.1-179.4-73.1-74.3000110.4D93 T98 N99D93-H95 PolarHBondContact OD1-N 3.2Å; H95-T98 PolarHBondContact O-N 3.25Å; H95-N99 VanDerWaalsContact O-CB 3.3Å; H95-N99 WeakPolarHBondContact O-CB 3.4Å; H95-N99 PolarHBondContact O-N 2.89Å; H95-N99 PolarHBondContact O-ND2 3.11Å
96K98.4Very high97Very high92 Ų9261.9 Ų61.940%0.434%0.336SS..Hα-helixtrans-64.5-43.6177.4-171.8172.8-175.5174.90111.8F89 D93 T98 N99 M100F89-K96 HydrophobicContact CB-CD 4.4Å; F89-K96 HydrophobicContact CD1-CD 4.32Å; F89-K96 HydrophobicContact CD1-CG 4.27Å; F89-K96 HydrophobicContact CD2-CD 3.84Å; F89-K96 HydrophobicContact CD2-CG 4.37Å; F89-K96 HydrophobicContact CE1-CG 4.17Å; F89-K96 HydrophobicContact CE2-CB 4.42Å; F89-K96 HydrophobicContact CE2-CD 4.15Å; F89-K96 HydrophobicContact CE2-CG 4.29Å; F89-K96 HydrophobicContact CG-CD 3.93Å; F89-K96 HydrophobicContact CG-CG 4.36Å; F89-K96 HydrophobicContact CZ-CB 4.34Å; F89-K96 HydrophobicContact CZ-CG 4.18Å; D93-K96 HydrophobicContact CB-CB 3.93Å; D93-K96 VanDerWaalsContact OD1-CB 3.3Å; D93-K96 WeakPolarHBondContact OD1-CB 3.43Å; D93-K96 PolarHBondContact OD1-N 3.25Å; D93-K96 WeakPolarHBondContact OD2-CB 3.42Å; K96-T98 PolarHBondContact O-N 3.14Å; K96-N99 PolarHBondContact O-N 2.96Å; K96-M100 HydrophobicContact CG-CG 4.42Å; K96-M100 HydrophobicContact CG-SD 4.15Å; K96-M100 WeakPolarHBondContact O-CB 3.27Å; K96-M100 VanDerWaalsContact O-CG 3.28Å; K96-M100 WeakPolarHBondContact O-CG 3.44Å; K96-M100 PolarHBondContact O-N 3.42Å
97L98.4Very high95.6Very high1 Ų162.6 Ų62.61%0.00535%0.354CS..Hα-helixtrans-57.1-50.4174.9-178.358.2000111.2M37 V41 L44 F77 F79 F89 D93 N99 M100 M101M37-L97 HydrophobicContact CE-CB 4.21Å; M37-L97 HydrophobicContact CE-CD2 3.63Å; V41-L97 HydrophobicContact CG2-CD2 3.71Å; L44-L97 HydrophobicContact CD1-CD2 3.87Å; L44-L97 HydrophobicContact CD1-CG 3.75Å; F77-L97 HydrophobicContact CB-CD1 4.37Å; F77-L97 HydrophobicContact CD1-CD1 3.9Å; F77-L97 HydrophobicContact CD1-CD2 4.47Å; F77-L97 HydrophobicContact CD2-CD1 4.35Å; F77-L97 HydrophobicContact CE1-CD1 4.29Å; F77-L97 HydrophobicContact CE1-CD2 4.02Å; F77-L97 HydrophobicContact CE2-CD2 4.47Å; F77-L97 HydrophobicContact CG-CD1 3.93Å; F77-L97 HydrophobicContact CZ-CD2 4.01Å; F79-L97 HydrophobicContact CE1-CD1 4.47Å; F79-L97 HydrophobicContact CZ-CD1 4Å; F89-L97 HydrophobicContact CE1-CD1 4.47Å; F89-L97 HydrophobicContact CZ-CB 3.93Å; F89-L97 HydrophobicContact CZ-CD1 4.3Å; D93-L97 WeakPolarHBondContact O-CB 3.33Å; D93-L97 PolarHBondContact O-N 3.04Å; L97-N99 PolarHBondContact O-N 3.46Å; L97-M100 PolarHBondContact O-N 3.4Å; L97-M101 HydrophobicContact CD1-CG 4.28Å; L97-M101 HydrophobicContact CD1-SD 4.19Å; L97-M101 HydrophobicContact CG-SD 4.43Å; L97-M101 WeakPolarHBondContact O-CG 3.44Å; L97-M101 PolarHBondContact O-N 3.07Å
98T98.1Very high95.5Very high46 Ų4664.2 Ų64.228%0.28236%0.358SS..Hα-helixtrans-61-47.5-179.1-61.40000111.6L44 E94 H95 K96 M101 A102L44-T98 HydrophobicContact CD2-CG2 4.2Å; E94-T98 WeakPolarHBondContact O-CB 3.38Å; E94-T98 PolarHBondContact O-N 3.36Å; E94-T98 PolarHBondContact O-OG1 3.12Å; H95-T98 PolarHBondContact O-N 3.25Å; K96-T98 PolarHBondContact O-N 3.14Å; T98-M101 PolarHBondContact O-N 2.98Å; T98-A102 VanDerWaalsContact O-CB 3.29Å; T98-A102 WeakPolarHBondContact O-CB 3.29Å; T98-A102 PolarHBondContact O-N 3.37Å
99N98.1Very high95.3Very high108 Ų10864.5 Ų64.558%0.57836%0.356SS*.Hα-helixtrans-65.1-42.5-179.4-73.7-21000111.9H95 K96 L97 A102 K103H95-N99 VanDerWaalsContact O-CB 3.3Å; H95-N99 WeakPolarHBondContact O-CB 3.4Å; H95-N99 PolarHBondContact O-N 2.89Å; H95-N99 PolarHBondContact O-ND2 3.11Å; K96-N99 PolarHBondContact O-N 2.96Å; L97-N99 PolarHBondContact O-N 3.46Å; N99-A102 PolarHBondContact O-N 3.06Å; N99-K103 WeakPolarHBondContact O-CB 3.18Å; N99-K103 PolarHBondContact O-N 2.9Å
100M98.2Very high95.2Very high36 Ų3667.3 Ų67.318%0.17737%0.372CS..Hα-helixtrans-65.1-45.8177.6-74.6-169.969.300111.8F79 A87 F89 K96 L97 K103 L104F79-M100 HydrophobicContact CD2-CE 3.53Å; F79-M100 HydrophobicContact CE1-CB 4.12Å; F79-M100 HydrophobicContact CE2-CB 4.23Å; F79-M100 HydrophobicContact CE2-CE 3.42Å; F79-M100 VanDerWaalsContact CE2-CE 3.42Å; F79-M100 HydrophobicContact CE2-SD 3.86Å; F79-M100 HydrophobicContact CG-CE 4.34Å; F79-M100 HydrophobicContact CZ-CB 3.76Å; F79-M100 HydrophobicContact CZ-CE 4.13Å; F79-M100 HydrophobicContact CZ-SD 4.27Å; A87-M100 HydrophobicContact CB-CE 3.34Å; F89-M100 HydrophobicContact CD1-CE 4.32Å; F89-M100 HydrophobicContact CD1-SD 3.35Å; F89-M100 WeakPolarHBondContact CD1-SD 3.16Å; F89-M100 HydrophobicContact CE1-SD 3.6Å; F89-M100 HydrophobicContact CG-SD 4.4Å; K96-M100 HydrophobicContact CG-CG 4.42Å; K96-M100 HydrophobicContact CG-SD 4.15Å; K96-M100 WeakPolarHBondContact O-CB 3.27Å; K96-M100 VanDerWaalsContact O-CG 3.28Å; K96-M100 WeakPolarHBondContact O-CG 3.44Å; K96-M100 PolarHBondContact O-N 3.42Å; L97-M100 PolarHBondContact O-N 3.4Å; M100-K103 PolarHBondContact O-N 2.91Å; M100-L104 HydrophobicContact CE-CD1 4.35Å; M100-L104 VanDerWaalsContact O-CB 3.31Å; M100-L104 WeakPolarHBondContact O-CB 3.44Å; M100-L104 VanDerWaalsContact O-CG 3.23Å; M100-L104 WeakPolarHBondContact O-CG 3.44Å; M100-L104 PolarHBondContact O-N 2.94Å
101M98Very high95Very high2 Ų268.2 Ų68.21%0.0137%0.369CS..Hα-helixtrans-60.8-47.5175.1-72.7-171.473.700111.2V23 L44 Y48 A52 V54 F79 L97 T98 K103 L104 V105V23-M101 HydrophobicContact CG2-CE 4Å; V23-M101 HydrophobicContact CG2-CG 4.24Å; V23-M101 HydrophobicContact CG2-SD 4.31Å; L44-M101 HydrophobicContact CB-CE 4.01Å; L44-M101 HydrophobicContact CB-SD 3.62Å; L44-M101 HydrophobicContact CD1-SD 3.78Å; L44-M101 HydrophobicContact CG-SD 4.24Å; Y48-M101 HydrophobicContact CD2-CB 4.37Å; Y48-M101 HydrophobicContact CD2-CE 3.85Å; Y48-M101 HydrophobicContact CE2-CB 4.16Å; A52-M101 HydrophobicContact CB-CE 4.4Å; V54-M101 HydrophobicContact CG2-CE 4.01Å; F79-M101 HydrophobicContact CE1-CG 3.86Å; L97-M101 HydrophobicContact CD1-CG 4.28Å; L97-M101 HydrophobicContact CD1-SD 4.19Å; L97-M101 HydrophobicContact CG-SD 4.43Å; L97-M101 WeakPolarHBondContact O-CG 3.44Å; L97-M101 PolarHBondContact O-N 3.07Å; T98-M101 PolarHBondContact O-N 2.98Å; M101-K103 VanDerWaalsContact C-N 3.28Å; M101-K103 PolarHBondContact O-N 3.02Å; M101-L104 PolarHBondContact O-N 2.95Å; M101-V105 VanDerWaalsContact O-CG1 3.3Å; M101-V105 WeakPolarHBondContact O-CG1 3.47Å; M101-V105 WeakPolarHBondContact O-CG2 3.46Å; M101-V105 PolarHBondContact O-N 3.32Å
102A97.6Very high94.8Very high27 Ų2770.6 Ų70.622%0.22337%0.373CS..Hα-helixtrans-61.3-34.218000000113.5T98 N99 K106T98-A102 VanDerWaalsContact O-CB 3.29Å; T98-A102 WeakPolarHBondContact O-CB 3.29Å; T98-A102 PolarHBondContact O-N 3.37Å; N99-A102 PolarHBondContact O-N 3.06Å; A102-K106 WeakPolarHBondContact O-CG 3.42Å
103K97.4Very high94.6Very high160 Ų16072.2 Ų72.270%0.69637%0.372SS*.Hα-helixtrans-71.9-49.2174.8-178.4179.8178.3-179.90111.5N99 M100 M101 K106N99-K103 WeakPolarHBondContact O-CB 3.18Å; N99-K103 PolarHBondContact O-N 2.9Å; M100-K103 PolarHBondContact O-N 2.91Å; M101-K103 VanDerWaalsContact C-N 3.28Å; M101-K103 PolarHBondContact O-N 3.02Å; K103-K106 PolarHBondContact O-N 2.86Å
104L97.1Very high94.4Very high26 Ų2672.9 Ų72.914%0.13638%0.375CS..Hα-helixtrans-78.5-23.5-169.5-66172.9000113.6L21 F79 R81 L86 M100 M101 K106L21-L104 HydrophobicContact CD1-CB 3.8Å; L21-L104 HydrophobicContact CD1-CD1 4.35Å; L21-L104 HydrophobicContact CD2-CB 3.7Å; L21-L104 HydrophobicContact CG-CB 4.4Å; F79-L104 HydrophobicContact CB-CD1 3.66Å; F79-L104 HydrophobicContact CD1-CD1 3.59Å; F79-L104 HydrophobicContact CD2-CD1 4.31Å; F79-L104 HydrophobicContact CE1-CD1 4.33Å; F79-L104 HydrophobicContact CG-CD1 3.58Å; R81-L104 PolarHBondContact NH2-O 3.08Å; R81-L104 VanDerWaalsContact NH2-O 3.09Å; L86-L104 HydrophobicContact CD1-CD2 4.2Å; M100-L104 HydrophobicContact CE-CD1 4.35Å; M100-L104 VanDerWaalsContact O-CB 3.31Å; M100-L104 WeakPolarHBondContact O-CB 3.44Å; M100-L104 VanDerWaalsContact O-CG 3.23Å; M100-L104 WeakPolarHBondContact O-CG 3.44Å; M100-L104 PolarHBondContact O-N 2.94Å; M101-L104 PolarHBondContact O-N 2.95Å; L104-K106 PolarHBondContact O-N 3.38Å
105V94.8Very high94.1Very high13 Ų1371.6 Ų71.68%0.07937%0.372CS..THydrogen-bonded Turntrans-74.7-7.4173.2-63.20000114.3L21 Y48 K51 A52 M101L21-V105 HydrophobicContact CB-CG1 4.3Å; L21-V105 HydrophobicContact CD2-CG1 3.69Å; Y48-V105 HydrophobicContact CD1-CB 4.39Å; Y48-V105 HydrophobicContact CD1-CG1 4.11Å; Y48-V105 HydrophobicContact CD1-CG2 3.91Å; Y48-V105 HydrophobicContact CE1-CG2 3.74Å; Y48-V105 HydrophobicContact CG-CG1 4.16Å; K51-V105 HydrophobicContact CB-CB 4.24Å; K51-V105 HydrophobicContact CB-CG1 4.36Å; K51-V105 HydrophobicContact CD-CB 4.44Å; A52-V105 HydrophobicContact CB-CG1 4.09Å; M101-V105 VanDerWaalsContact O-CG1 3.3Å; M101-V105 WeakPolarHBondContact O-CG1 3.47Å; M101-V105 WeakPolarHBondContact O-CG2 3.46Å; M101-V105 PolarHBondContact O-N 3.32Å
106K82.5Confident93.8Very high174 Ų17465.1 Ų65.176%0.75735%0.345SS*.THydrogen-bonded Turntrans-102.2-25.3178.9-66.2180-178.4-177.70113.4A102 K103 L104A102-K106 WeakPolarHBondContact O-CG 3.42Å; K103-K106 PolarHBondContact O-N 2.86Å; L104-K106 PolarHBondContact O-N 3.38Å
107A67.1Low93.4Very high96 Ų9662.6 Ų62.679%0.79334%0.34SS*.  trans-67.4017000000109.3R81R81-A107 PolarHBondContact NH1-O 3.07Å; R81-A107 VanDerWaalsContact NH1-O 3.08Å; R81-A107 PolarHBondContact NH1-OXT 3.27Å; R81-A107 PolarHBondContact NH2-OXT 3.15Å

Retrieved 107 of 107 residues in 169.4 ms (Link to these results)

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