A0A077YZ48_TRITR Loading...

Putative nudix hydrolase 6

AlphaFold DB , UniProt , Accession A0A077YZ48, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 159 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
1M31.8Very low63.4Low192 Ų19277.4 Ų77.495%0.94638%0.381SS*.  0124.40-83.4172.7170.800107.9Y3M1-Y3 HydrophobicContact CB-CD1 4.39Å; M1-Y3 HydrophobicContact CB-CD2 4.24Å; M1-Y3 HydrophobicContact CB-CE1 3.82Å; M1-Y3 HydrophobicContact CB-CE2 3.65Å; M1-Y3 VanDerWaalsContact CB-CZ 3.41Å; M1-Y3 WeakPolarHBondContact O-CD2 3.22Å; M1-Y3 WeakPolarHBondContact O-CE2 3.17Å; M1-Y3 PolarHBondContact O-N 2.95Å; M1-Y3 VanDerWaalsContact O-N 3.16Å; M1-Y3 HydrophobicContact SD-CE1 4.14Å; M1-Y3 PolarHBondContact SD-OH 3.08Å
2N44.3Very low64.9Low132 Ų13280.9 Ų80.971%0.70640%0.395SS*.  trans-78.595.8-179.3-110.3-19.1000109.2G4 T5N2-G4 VanDerWaalsContact C-N 3.29Å; N2-G4 PolarHBondContact O-N 2.86Å; N2-G4 VanDerWaalsContact O-N 3.16Å; N2-T5 HydrophobicContact CB-CG2 3.93Å
3Y51.8Low65.8Low162 Ų16277.7 Ų77.764%0.63538%0.38SS*.THydrogen-bonded Turntrans-75.1-2-161.1-74-76.7000116.5M1 K43M1-Y3 HydrophobicContact CB-CD1 4.39Å; M1-Y3 HydrophobicContact CB-CD2 4.24Å; M1-Y3 HydrophobicContact CB-CE1 3.82Å; M1-Y3 HydrophobicContact CB-CE2 3.65Å; M1-Y3 VanDerWaalsContact CB-CZ 3.41Å; M1-Y3 WeakPolarHBondContact O-CD2 3.22Å; M1-Y3 WeakPolarHBondContact O-CE2 3.17Å; M1-Y3 PolarHBondContact O-N 2.95Å; M1-Y3 VanDerWaalsContact O-N 3.16Å; M1-Y3 HydrophobicContact SD-CE1 4.14Å; M1-Y3 PolarHBondContact SD-OH 3.08Å; Y3-K43 VanDerWaalsContact O-CD 3.24Å; Y3-K43 WeakPolarHBondContact O-CD 3.43Å; Y3-K43 PolarHBondContact O-NZ 2.71Å
4G59Low66.8Low0 Ų072.1 Ų72.10%035%0.353CS..THydrogen-bonded Turntrans-152.726178.900000115.6N2 M35 R38 I62N2-G4 VanDerWaalsContact C-N 3.29Å; N2-G4 PolarHBondContact O-N 2.86Å; N2-G4 VanDerWaalsContact O-N 3.16Å; G4-M35 WeakPolarHBondContact O-CE 3.35Å; G4-R38 WeakPolarHBondContact O-CD 3.36Å; G4-R38 PolarHBondContact O-NE 2.87Å; G4-R38 PolarHBondContact O-NH2 2.84Å; G4-I62 WeakPolarHBondContact O-CD1 3.41Å
5T70.3Confident68.2Low65 Ų6569.9 Ų69.940%0.39934%0.341SS..PPolyproline II helixtrans-77.3149.4176.451.50000111.2N2N2-T5 HydrophobicContact CB-CG2 3.93Å
6L74Confident69.2Low11 Ų1174.9 Ų74.96%0.05836%0.36CS..PPolyproline II helixtrans-58.6139.8172.1-64.7174.2000109.9L10 R11 I14 I31 M35 I62 I149L6-L10 HydrophobicContact CB-CG 4.34Å; L6-L10 HydrophobicContact CD2-CD2 4.02Å; L6-L10 HydrophobicContact CD2-CG 4.08Å; L6-R11 HydrophobicContact CB-CB 4.1Å; L6-I14 HydrophobicContact CD1-CD1 3.75Å; L6-I31 HydrophobicContact CD1-CG2 4.49Å; L6-M35 HydrophobicContact CD1-SD 3.91Å; L6-M35 HydrophobicContact CD2-CE 4.25Å; L6-M35 HydrophobicContact CD2-SD 4.03Å; L6-M35 HydrophobicContact CG-CE 3.78Å; L6-M35 HydrophobicContact CG-CG 4.49Å; L6-M35 HydrophobicContact CG-SD 3.55Å; L6-M35 VanDerWaalsContact CG-SD 3.55Å; L6-I62 HydrophobicContact CD2-CD1 4.48Å; L6-I149 HydrophobicContact CD2-CD1 3.67Å; L6-I149 HydrophobicContact CD2-CG1 4.06Å
7P71.4Confident70Confident3 Ų371.2 Ų71.22%0.01934%0.343CS..PPolyproline II helixtrans-51.6144.4167.4-23.930.5000111.3K9 L10 R11 M60 S137 L139 T147P7-K9 VanDerWaalsContact C-N 3.27Å; P7-K9 PolarHBondContact O-N 3.05Å; P7-K9 VanDerWaalsContact O-N 3.15Å; P7-L10 HydrophobicContact CB-CB 4.25Å; P7-L10 HydrophobicContact CG-CB 4.41Å; P7-L10 WeakPolarHBondContact O-CB 3.41Å; P7-L10 PolarHBondContact O-N 3.19Å; P7-R11 PolarHBondContact O-N 3.31Å; P7-M60 HydrophobicContact CG-CE 4.41Å; P7-S137 WeakPolarHBondContact CB-OG 3.35Å; P7-S137 WeakPolarHBondContact CG-OG 3.35Å; P7-L139 HydrophobicContact CB-CD1 3.8Å; P7-L139 HydrophobicContact CG-CD1 3.83Å; P7-T147 HydrophobicContact CG-CG2 4.38Å; P7-T147 WeakPolarHBondContact CG-OG1 3.29Å
8P74.5Confident70.9Confident100 Ų10067.4 Ų67.465%0.64933%0.325SS*.Hα-helixtrans-53.5-40.8-175.4-2935.2000114.1R11 H12P8-R11 PolarHBondContact O-N 3.06Å; P8-H12 VanDerWaalsContact O-CB 3.32Å; P8-H12 WeakPolarHBondContact O-CB 3.28Å; P8-H12 PolarHBondContact O-N 3Å
9K68.3Low71.9Confident128 Ų12866.6 Ų66.656%0.55733%0.326SS*.Hα-helixtrans-65-41.3177.8-169.9173.3-177.5179.10112.3P7 H12 I13P7-K9 VanDerWaalsContact C-N 3.27Å; P7-K9 PolarHBondContact O-N 3.05Å; P7-K9 VanDerWaalsContact O-N 3.15Å; K9-H12 PolarHBondContact O-N 2.95Å; K9-I13 HydrophobicContact CG-CD1 4.23Å; K9-I13 VanDerWaalsContact O-CG1 3.24Å; K9-I13 WeakPolarHBondContact O-CG1 3.19Å; K9-I13 PolarHBondContact O-N 3.28Å
10L71.8Confident72.7Confident0 Ų069.5 Ų69.50%034%0.336CS..Hα-helixtrans-66.1-47.1177.2175.933000111.2L6 P7 H12 I13 I14 I135 T147 I149L6-L10 HydrophobicContact CB-CG 4.34Å; L6-L10 HydrophobicContact CD2-CD2 4.02Å; L6-L10 HydrophobicContact CD2-CG 4.08Å; P7-L10 HydrophobicContact CB-CB 4.25Å; P7-L10 HydrophobicContact CG-CB 4.41Å; P7-L10 WeakPolarHBondContact O-CB 3.41Å; P7-L10 PolarHBondContact O-N 3.19Å; L10-H12 VanDerWaalsContact C-N 3.28Å; L10-H12 PolarHBondContact O-N 3.42Å; L10-I13 PolarHBondContact O-N 3.4Å; L10-I14 HydrophobicContact CD1-CD1 3.66Å; L10-I14 HydrophobicContact CD1-CG1 3.92Å; L10-I14 HydrophobicContact CG-CD1 4.44Å; L10-I14 PolarHBondContact O-N 2.94Å; L10-I135 HydrophobicContact CB-CD1 3.57Å; L10-I135 HydrophobicContact CD1-CD1 3.06Å; L10-I135 HydrophobicContact CD1-CG1 4.03Å; L10-I135 HydrophobicContact CD2-CB 4.2Å; L10-I135 HydrophobicContact CD2-CD1 3.8Å; L10-I135 HydrophobicContact CD2-CG1 4.09Å; L10-I135 HydrophobicContact CG-CD1 3.57Å; L10-I135 HydrophobicContact CG-CG1 4.4Å; L10-T147 HydrophobicContact CD2-CG2 3.6Å; L10-I149 HydrophobicContact CD1-CD1 3.38Å; L10-I149 HydrophobicContact CD1-CG1 4.4Å; L10-I149 HydrophobicContact CD2-CD1 3.56Å; L10-I149 HydrophobicContact CD2-CG1 3.78Å; L10-I149 HydrophobicContact CG-CD1 3.75Å
11R80.7Confident73.3Confident58 Ų5872.2 Ų72.222%0.21935%0.353CS..Hα-helixtrans-56.8-44.2174.2-168.9-176.3-167.2-80-0.2111.5L6 P7 P8 I14 K15 E28 I31 E32L6-R11 HydrophobicContact CB-CB 4.1Å; P7-R11 PolarHBondContact O-N 3.31Å; P8-R11 PolarHBondContact O-N 3.06Å; R11-I14 PolarHBondContact O-N 2.99Å; R11-K15 VanDerWaalsContact O-CB 3.24Å; R11-K15 WeakPolarHBondContact O-CB 3.15Å; R11-K15 PolarHBondContact O-N 3.45Å; R11-E28 IonicContact CZ-OE1 2.64Å; R11-E28 IonicContact CZ-OE2 2.65Å; R11-E28 VanDerWaalsContact NH1-CD 3.3Å; R11-E28 IonicContact NH1-OE1 2.78Å; R11-E28 PolarHBondContact NH1-OE1 3.32Å; R11-E28 IonicContact NH1-OE2 2.76Å; R11-E28 PolarHBondContact NH1-OE2 3.31Å; R11-E28 IonicContact NH2-OE1 3.48Å; R11-E28 PolarHBondContact NH2-OE1 3.33Å; R11-E28 IonicContact NH2-OE2 3.3Å; R11-I31 HydrophobicContact CG-CG2 4.33Å; R11-E32 IonicContact CZ-OE1 3.53Å; R11-E32 IonicContact NE-OE1 3.61Å; R11-E32 IonicContact NH2-OE1 2.77Å; R11-E32 PolarHBondContact NH2-OE1 2.61Å
12H81.3Confident76Confident120 Ų12066.5 Ų66.556%0.55632%0.321SS*.Hα-helixtrans-61.6-44.6177.517880.3000112.2P8 K9 L10 K15 K16P8-H12 VanDerWaalsContact O-CB 3.32Å; P8-H12 WeakPolarHBondContact O-CB 3.28Å; P8-H12 PolarHBondContact O-N 3Å; K9-H12 PolarHBondContact O-N 2.95Å; L10-H12 VanDerWaalsContact C-N 3.28Å; L10-H12 PolarHBondContact O-N 3.42Å; H12-K15 PolarHBondContact O-N 2.92Å; H12-K16 VanDerWaalsContact O-CB 3.26Å; H12-K16 WeakPolarHBondContact O-CB 3.47Å; H12-K16 PolarHBondContact O-N 2.67Å
13I76.6Confident78.4Confident39 Ų3967.8 Ų67.820%0.232%0.323CS..Hα-helixtrans-64.9-46.6179-65.5165.4000110.8K9 L10 K15 K16 D17 F77 L84 I135K9-I13 HydrophobicContact CG-CD1 4.23Å; K9-I13 VanDerWaalsContact O-CG1 3.24Å; K9-I13 WeakPolarHBondContact O-CG1 3.19Å; K9-I13 PolarHBondContact O-N 3.28Å; L10-I13 PolarHBondContact O-N 3.4Å; I13-K15 PolarHBondContact O-N 3.4Å; I13-K16 PolarHBondContact O-N 3.37Å; I13-D17 PolarHBondContact O-N 3.22Å; I13-F77 HydrophobicContact CB-CE1 4.5Å; I13-F77 HydrophobicContact CG2-CD1 3.38Å; I13-F77 HydrophobicContact CG2-CD2 4.41Å; I13-F77 HydrophobicContact CG2-CE1 3.36Å; I13-F77 HydrophobicContact CG2-CE2 4.34Å; I13-F77 HydrophobicContact CG2-CG 3.96Å; I13-F77 HydrophobicContact CG2-CZ 3.86Å; I13-L84 HydrophobicContact CD1-CD1 3.78Å; I13-L84 HydrophobicContact CD1-CD2 3.97Å; I13-L84 HydrophobicContact CG2-CD2 4.17Å; I13-I135 HydrophobicContact CD1-CD1 4.31Å
14I80Confident80.3Confident0 Ų066 Ų660%032%0.32CS..Hα-helixtrans-58.6-49.2175.6-72.6176.6000110.5L6 L10 R11 K16 D17 L18 I31 F72 L75 F77 I149L6-I14 HydrophobicContact CD1-CD1 3.75Å; L10-I14 HydrophobicContact CD1-CD1 3.66Å; L10-I14 HydrophobicContact CD1-CG1 3.92Å; L10-I14 HydrophobicContact CG-CD1 4.44Å; L10-I14 PolarHBondContact O-N 2.94Å; R11-I14 PolarHBondContact O-N 2.99Å; I14-K16 VanDerWaalsContact C-N 3.34Å; I14-K16 PolarHBondContact O-N 3.44Å; I14-D17 PolarHBondContact O-N 2.87Å; I14-L18 HydrophobicContact CG2-CD1 3.8Å; I14-L18 HydrophobicContact CG2-CG 4.29Å; I14-L18 WeakPolarHBondContact O-CG 3.26Å; I14-L18 PolarHBondContact O-N 3.49Å; I14-I31 HydrophobicContact CG2-CD1 3.91Å; I14-I31 HydrophobicContact CG2-CG1 3.81Å; I14-F72 HydrophobicContact CD1-CE1 4.46Å; I14-F72 HydrophobicContact CG2-CD1 4.46Å; I14-F72 HydrophobicContact CG2-CE1 3.89Å; I14-L75 HydrophobicContact CG1-CD1 4.13Å; I14-L75 HydrophobicContact CG2-CD1 4.34Å; I14-L75 HydrophobicContact CG2-CD2 4.47Å; I14-F77 HydrophobicContact CG1-CZ 3.86Å; I14-I149 HydrophobicContact CD1-CD1 3.59Å
15K87.1Confident81.9Confident38 Ų3873.3 Ų73.317%0.16535%0.352CS..Hα-helixtrans-59.1-46.7179.7-176.5174177.7168.70111.4R11 H12 I13 D17 L18 C19 E24 E28 I31R11-K15 VanDerWaalsContact O-CB 3.24Å; R11-K15 WeakPolarHBondContact O-CB 3.15Å; R11-K15 PolarHBondContact O-N 3.45Å; H12-K15 PolarHBondContact O-N 2.92Å; I13-K15 PolarHBondContact O-N 3.4Å; K15-D17 PolarHBondContact O-N 3.3Å; K15-L18 PolarHBondContact O-N 3.11Å; K15-C19 WeakPolarHBondContact O-CB 3.5Å; K15-C19 PolarHBondContact O-N 3.26Å; K15-C19 PolarHBondContact O-SG 3.47Å; K15-E24 VanDerWaalsContact CE-OE1 3.25Å; K15-E24 WeakPolarHBondContact CE-OE1 3.44Å; K15-E24 IonicContact NZ-OE1 2.72Å; K15-E24 PolarHBondContact NZ-OE1 2.84Å; K15-E28 WeakPolarHBondContact CD-OE2 2.92Å; K15-E28 VanDerWaalsContact CE-OE2 3.31Å; K15-E28 WeakPolarHBondContact CE-OE2 3.45Å; K15-E28 IonicContact NZ-OE2 3.76Å; K15-E28 PolarHBondContact NZ-OE2 3.41Å; K15-I31 HydrophobicContact CB-CD1 3.65Å; K15-I31 HydrophobicContact CG-CD1 4.26Å
16K85Confident83Confident150 Ų15072.7 Ų72.765%0.65235%0.348SS*.Hα-helixtrans-57.5-40.1178.6-178179.8178.5-178.40111.6H12 I13 I14H12-K16 VanDerWaalsContact O-CB 3.26Å; H12-K16 WeakPolarHBondContact O-CB 3.47Å; H12-K16 PolarHBondContact O-N 2.67Å; I13-K16 PolarHBondContact O-N 3.37Å; I14-K16 VanDerWaalsContact C-N 3.34Å; I14-K16 PolarHBondContact O-N 3.44Å
17D82.6Confident83.8Confident12 Ų1272.2 Ų72.26%0.06435%0.346CS..Hα-helixtrans-74-45.4-179.8-161.671.3000112.5I13 I14 K15 C19 K20 L75 E76 F77I13-D17 PolarHBondContact O-N 3.22Å; I14-D17 PolarHBondContact O-N 2.87Å; K15-D17 PolarHBondContact O-N 3.3Å; D17-C19 PolarHBondContact O-N 2.97Å; D17-K20 WeakPolarHBondContact O-CB 3.3Å; D17-K20 VanDerWaalsContact O-CG 3.29Å; D17-K20 WeakPolarHBondContact O-CG 3.37Å; D17-K20 PolarHBondContact O-N 3.13Å; D17-K20 WeakPolarHBondContact OD1-CD 3.5Å; D17-K20 WeakPolarHBondContact OD1-CE 3.19Å; D17-K20 IonicContact OD1-NZ 2.74Å; D17-K20 PolarHBondContact OD1-NZ 3.06Å; D17-L75 HydrophobicContact CB-CD2 3.71Å; D17-L75 WeakPolarHBondContact OD2-CA 2.88Å; D17-L75 VanDerWaalsContact OD2-CD2 3.27Å; D17-L75 WeakPolarHBondContact OD2-CD2 3.41Å; D17-E76 VanDerWaalsContact OD1-O 3.05Å; D17-E76 PolarHBondContact OD2-N 3.16Å; D17-E76 VanDerWaalsContact OD2-N 3.1Å; D17-F77 HydrophobicContact CB-CE1 4.35Å
18L86.5Confident84.7Confident4 Ų474.7 Ų74.72%0.02136%0.357CS..Hα-helixtrans-56.8-38.8173-72.1173.6000111.9I14 K15 K20 N21 Y22 A27 I30 I31 H71 L75I14-L18 HydrophobicContact CG2-CD1 3.8Å; I14-L18 HydrophobicContact CG2-CG 4.29Å; I14-L18 WeakPolarHBondContact O-CG 3.26Å; I14-L18 PolarHBondContact O-N 3.49Å; K15-L18 PolarHBondContact O-N 3.11Å; L18-K20 PolarHBondContact O-N 3.34Å; L18-N21 PolarHBondContact O-N 3.27Å; L18-Y22 HydrophobicContact CB-CD2 4.35Å; L18-Y22 HydrophobicContact CD2-CD2 4.15Å; L18-Y22 HydrophobicContact CD2-CE2 4.13Å; L18-Y22 WeakPolarHBondContact O-CD2 3.32Å; L18-Y22 PolarHBondContact O-N 2.83Å; L18-A27 HydrophobicContact CB-CB 3.67Å; L18-A27 HydrophobicContact CD1-CB 4.4Å; L18-I30 HydrophobicContact CD1-CB 4.33Å; L18-I30 HydrophobicContact CD1-CG2 3.88Å; L18-I30 HydrophobicContact CD2-CG2 4.36Å; L18-I31 HydrophobicContact CD1-CD1 4.09Å; L18-I31 HydrophobicContact CD1-CG1 3.71Å; L18-H71 HydrophobicContact CD2-CB 4.45Å; L18-H71 WeakPolarHBondContact CD2-O 3.19Å; L18-L75 HydrophobicContact CD2-CD2 4.26Å; L18-L75 HydrophobicContact CG-CD2 4.16Å
19C89.6Confident85.5Confident51 Ų5174.9 Ų74.935%0.34535%0.349SS..THydrogen-bonded Turntrans-64.1-7.6177-72.90000114.4K15 D17 N21 Y22K15-C19 WeakPolarHBondContact O-CB 3.5Å; K15-C19 PolarHBondContact O-N 3.26Å; K15-C19 PolarHBondContact O-SG 3.47Å; D17-C19 PolarHBondContact O-N 2.97Å; C19-N21 VanDerWaalsContact C-N 3.29Å; C19-Y22 WeakPolarHBondContact CA-O 3.25Å
20K87.3Confident86.5Confident124 Ų12469.6 Ų69.654%0.53933%0.327SS..THydrogen-bonded Turntrans-67.7-32.6168.6-65.1173.1176.3170.30111.8D17 L18D17-K20 WeakPolarHBondContact O-CB 3.3Å; D17-K20 VanDerWaalsContact O-CG 3.29Å; D17-K20 WeakPolarHBondContact O-CG 3.37Å; D17-K20 PolarHBondContact O-N 3.13Å; D17-K20 WeakPolarHBondContact OD1-CD 3.5Å; D17-K20 WeakPolarHBondContact OD1-CE 3.19Å; D17-K20 IonicContact OD1-NZ 2.74Å; D17-K20 PolarHBondContact OD1-NZ 3.06Å; L18-K20 PolarHBondContact O-N 3.34Å
21N85.9Confident87.3Confident128 Ų12869.7 Ų69.768%0.68433%0.327SS*.THydrogen-bonded Turntrans-117.4-17.5-173.5-62.2-41.1000113.5L18 C19L18-N21 PolarHBondContact O-N 3.27Å; C19-N21 VanDerWaalsContact C-N 3.29Å
22Y88.7Confident87.7Confident71 Ų7171.1 Ų71.128%0.27834%0.337SS..SBendtrans-125.1151.9-175.7-60.1-75.4000111.9L18 C19 T26 I30 E70 H71L18-Y22 HydrophobicContact CB-CD2 4.35Å; L18-Y22 HydrophobicContact CD2-CD2 4.15Å; L18-Y22 HydrophobicContact CD2-CE2 4.13Å; L18-Y22 WeakPolarHBondContact O-CD2 3.32Å; L18-Y22 PolarHBondContact O-N 2.83Å; C19-Y22 WeakPolarHBondContact CA-O 3.25Å; Y22-T26 HydrophobicContact CD1-CG2 3.82Å; Y22-T26 HydrophobicContact CG-CG2 4.26Å; Y22-I30 HydrophobicContact CD1-CD1 4.11Å; Y22-I30 HydrophobicContact CD2-CD1 3.91Å; Y22-I30 HydrophobicContact CE1-CD1 4.11Å; Y22-I30 HydrophobicContact CE2-CD1 3.91Å; Y22-I30 HydrophobicContact CG-CD1 4.01Å; Y22-E70 PolarHBondContact OH-O 2.72Å; Y22-H71 AromaticContact CZ-ND1 3.75Å; Y22-H71 PolarHBondContact OH-ND1 3.19Å; Y22-H71 VanDerWaalsContact OH-ND1 3.13Å
23H92.9Very high88Confident160 Ų16067.8 Ų67.874%0.74133%0.329SS*.  trans-61.5149.8165.4-72.2-72000110.5K25 T26 A27H23-K25 PolarHBondContact O-N 3.25Å; H23-K25 VanDerWaalsContact O-N 3.14Å; H23-T26 WeakPolarHBondContact O-CA 3.12Å; H23-T26 WeakPolarHBondContact O-CB 3.34Å; H23-T26 PolarHBondContact O-N 3.29Å; H23-A27 PolarHBondContact O-N 2.64Å
24E93.1Very high88.3Confident125 Ų12566.2 Ų66.258%0.58432%0.323SS*.Hα-helixtrans-53.7-41.3-174.9-172.7179.7170.400113.2K15 A27 E28K15-E24 VanDerWaalsContact CE-OE1 3.25Å; K15-E24 WeakPolarHBondContact CE-OE1 3.44Å; K15-E24 IonicContact NZ-OE1 2.72Å; K15-E24 PolarHBondContact NZ-OE1 2.84Å; E24-A27 PolarHBondContact O-N 3.4Å; E24-E28 WeakPolarHBondContact O-CB 3.18Å; E24-E28 PolarHBondContact O-N 3.04Å
25K93.2Very high88.5Confident153 Ų15366.7 Ų66.767%0.66533%0.325SS*.Hα-helixtrans-61.8-44176.9-174.9179.8175-172.70111.9H23 E28 E29H23-K25 PolarHBondContact O-N 3.25Å; H23-K25 VanDerWaalsContact O-N 3.14Å; K25-E28 WeakPolarHBondContact O-CB 3.03Å; K25-E28 PolarHBondContact O-N 3.43Å; K25-E29 WeakPolarHBondContact CE-OE1 3.37Å; K25-E29 WeakPolarHBondContact O-CG 3.22Å; K25-E29 PolarHBondContact O-N 2.72Å
26T92.4Very high88.4Confident52 Ų5272.6 Ų72.632%0.31936%0.355SS..Hα-helixtrans-66.5-41.7177.8-54.10000111.4Y22 H23 E28 E29 I30Y22-T26 HydrophobicContact CD1-CG2 3.82Å; Y22-T26 HydrophobicContact CG-CG2 4.26Å; H23-T26 WeakPolarHBondContact O-CA 3.12Å; H23-T26 WeakPolarHBondContact O-CB 3.34Å; H23-T26 PolarHBondContact O-N 3.29Å; T26-E28 VanDerWaalsContact C-N 3.29Å; T26-E28 PolarHBondContact O-N 3.36Å; T26-E29 PolarHBondContact O-N 2.93Å; T26-I30 HydrophobicContact CG2-CD1 4.09Å; T26-I30 VanDerWaalsContact O-CG1 3.28Å; T26-I30 WeakPolarHBondContact O-CG1 3.31Å; T26-I30 PolarHBondContact O-N 2.87Å
27A90.7Very high88.2Confident0 Ų071.4 Ų71.40%035%0.35CS..Hα-helixtrans-60-40.5174.500000111.8L18 H23 E24 I31L18-A27 HydrophobicContact CB-CB 3.67Å; L18-A27 HydrophobicContact CD1-CB 4.4Å; H23-A27 PolarHBondContact O-N 2.64Å; E24-A27 PolarHBondContact O-N 3.4Å; A27-I31 VanDerWaalsContact O-CG1 3.31Å; A27-I31 WeakPolarHBondContact O-CG1 3.47Å; A27-I31 PolarHBondContact O-N 3.31Å; A27-I31 VanDerWaalsContact O-N 3.1Å
28E91.3Very high88.2Confident56 Ų5674.3 Ų74.326%0.26236%0.36SS..Hα-helixtrans-63.8-46.4175.6-165.281.8176.100111.8R11 K15 E24 K25 T26 I30 I31 E32R11-E28 IonicContact CZ-OE1 2.64Å; R11-E28 IonicContact CZ-OE2 2.65Å; R11-E28 VanDerWaalsContact NH1-CD 3.3Å; R11-E28 IonicContact NH1-OE1 2.78Å; R11-E28 PolarHBondContact NH1-OE1 3.32Å; R11-E28 IonicContact NH1-OE2 2.76Å; R11-E28 PolarHBondContact NH1-OE2 3.31Å; R11-E28 IonicContact NH2-OE1 3.48Å; R11-E28 PolarHBondContact NH2-OE1 3.33Å; R11-E28 IonicContact NH2-OE2 3.3Å; K15-E28 WeakPolarHBondContact CD-OE2 2.92Å; K15-E28 VanDerWaalsContact CE-OE2 3.31Å; K15-E28 WeakPolarHBondContact CE-OE2 3.45Å; K15-E28 IonicContact NZ-OE2 3.76Å; K15-E28 PolarHBondContact NZ-OE2 3.41Å; E24-E28 WeakPolarHBondContact O-CB 3.18Å; E24-E28 PolarHBondContact O-N 3.04Å; K25-E28 WeakPolarHBondContact O-CB 3.03Å; K25-E28 PolarHBondContact O-N 3.43Å; T26-E28 VanDerWaalsContact C-N 3.29Å; T26-E28 PolarHBondContact O-N 3.36Å; E28-I30 VanDerWaalsContact C-N 3.34Å; E28-I30 PolarHBondContact O-N 2.98Å; E28-I31 PolarHBondContact O-N 2.97Å; E28-E32 WeakPolarHBondContact O-CG 3.34Å; E28-E32 PolarHBondContact O-N 2.94Å
29E91.2Very high87.8Confident104 Ų10476.5 Ų76.549%0.48637%0.374SS..Hα-helixtrans-60.3-42177.2-73.2166.8176.600111.9K25 T26 E32 A33K25-E29 WeakPolarHBondContact CE-OE1 3.37Å; K25-E29 WeakPolarHBondContact O-CG 3.22Å; K25-E29 PolarHBondContact O-N 2.72Å; T26-E29 PolarHBondContact O-N 2.93Å; E29-E32 PolarHBondContact O-N 3.46Å; E29-A33 VanDerWaalsContact O-CB 3.29Å; E29-A33 WeakPolarHBondContact O-CB 3.31Å; E29-A33 PolarHBondContact O-N 3.15Å
30I88.8Confident87.3Confident17 Ų1777 Ų779%0.08738%0.375CS..Hα-helixtrans-59.6-47.1174.5-71.8165.8000110.8L18 Y22 T26 E28 A34 H71 F72L18-I30 HydrophobicContact CD1-CB 4.33Å; L18-I30 HydrophobicContact CD1-CG2 3.88Å; L18-I30 HydrophobicContact CD2-CG2 4.36Å; Y22-I30 HydrophobicContact CD1-CD1 4.11Å; Y22-I30 HydrophobicContact CD2-CD1 3.91Å; Y22-I30 HydrophobicContact CE1-CD1 4.11Å; Y22-I30 HydrophobicContact CE2-CD1 3.91Å; Y22-I30 HydrophobicContact CG-CD1 4.01Å; T26-I30 HydrophobicContact CG2-CD1 4.09Å; T26-I30 VanDerWaalsContact O-CG1 3.28Å; T26-I30 WeakPolarHBondContact O-CG1 3.31Å; T26-I30 PolarHBondContact O-N 2.87Å; E28-I30 VanDerWaalsContact C-N 3.34Å; E28-I30 PolarHBondContact O-N 2.98Å; I30-A34 VanDerWaalsContact O-CB 3.26Å; I30-A34 WeakPolarHBondContact O-CB 2.98Å; I30-A34 PolarHBondContact O-N 2.99Å; I30-H71 HydrophobicContact CG2-CB 3.71Å; I30-F72 HydrophobicContact CG2-CE2 3.72Å; I30-F72 HydrophobicContact CG2-CZ 3.88Å
31I87.9Confident86.5Confident1 Ų172.6 Ų72.61%0.00536%0.356CS..Hα-helixtrans-62.2-48.9178.5-68.9166.8000110.5L6 R11 I14 K15 L18 A27 E28 A33 A34 M35L6-I31 HydrophobicContact CD1-CG2 4.49Å; R11-I31 HydrophobicContact CG-CG2 4.33Å; I14-I31 HydrophobicContact CG2-CD1 3.91Å; I14-I31 HydrophobicContact CG2-CG1 3.81Å; K15-I31 HydrophobicContact CB-CD1 3.65Å; K15-I31 HydrophobicContact CG-CD1 4.26Å; L18-I31 HydrophobicContact CD1-CD1 4.09Å; L18-I31 HydrophobicContact CD1-CG1 3.71Å; A27-I31 VanDerWaalsContact O-CG1 3.31Å; A27-I31 WeakPolarHBondContact O-CG1 3.47Å; A27-I31 PolarHBondContact O-N 3.31Å; A27-I31 VanDerWaalsContact O-N 3.1Å; E28-I31 PolarHBondContact O-N 2.97Å; I31-A33 PolarHBondContact O-N 3.14Å; I31-A34 PolarHBondContact O-N 3.39Å; I31-M35 HydrophobicContact CG2-CG 4.25Å; I31-M35 WeakPolarHBondContact O-CB 3.49Å; I31-M35 WeakPolarHBondContact O-CG 3.46Å; I31-M35 PolarHBondContact O-N 2.92Å
32E89.3Confident85.6Confident89 Ų8967.5 Ų67.542%0.41633%0.328SS..Hα-helixtrans-64-42-178.4-68.3-54.3132.400111.8R11 E28 E29 A34 M35 M36R11-E32 IonicContact CZ-OE1 3.53Å; R11-E32 IonicContact NE-OE1 3.61Å; R11-E32 IonicContact NH2-OE1 2.77Å; R11-E32 PolarHBondContact NH2-OE1 2.61Å; E28-E32 WeakPolarHBondContact O-CG 3.34Å; E28-E32 PolarHBondContact O-N 2.94Å; E29-E32 PolarHBondContact O-N 3.46Å; E32-A34 PolarHBondContact O-N 3.16Å; E32-M35 PolarHBondContact O-N 3.22Å; E32-M36 WeakPolarHBondContact O-CG 3.42Å; E32-M36 PolarHBondContact O-N 2.76Å
33A87.3Confident84.9Confident49 Ų4968.3 Ų68.341%0.40533%0.333SS..Hα-helixtrans-61.6-45.3175.700000112.1E29 I31 M35 M36 K37E29-A33 VanDerWaalsContact O-CB 3.29Å; E29-A33 WeakPolarHBondContact O-CB 3.31Å; E29-A33 PolarHBondContact O-N 3.15Å; I31-A33 PolarHBondContact O-N 3.14Å; A33-M35 VanDerWaalsContact C-N 3.3Å; A33-M35 PolarHBondContact O-N 3.1Å; A33-M36 PolarHBondContact O-N 2.92Å; A33-K37 PolarHBondContact O-N 2.99Å; A33-K37 VanDerWaalsContact O-N 3.11Å
34A83.5Confident83.7Confident7 Ų761.6 Ų61.66%0.05831%0.307CS..Hα-helixtrans-60.2-41.7174.700000112.1I30 I31 E32 K37 R38 I64 F72I30-A34 VanDerWaalsContact O-CB 3.26Å; I30-A34 WeakPolarHBondContact O-CB 2.98Å; I30-A34 PolarHBondContact O-N 2.99Å; I31-A34 PolarHBondContact O-N 3.39Å; E32-A34 PolarHBondContact O-N 3.16Å; A34-K37 PolarHBondContact O-N 3.05Å; A34-R38 PolarHBondContact O-N 2.7Å; A34-I64 HydrophobicContact CB-CD1 4.42Å; A34-I64 HydrophobicContact CB-CG2 3.59Å; A34-F72 HydrophobicContact CB-CD2 4.45Å; A34-F72 HydrophobicContact CB-CE1 4.25Å; A34-F72 HydrophobicContact CB-CE2 3.38Å; A34-F72 HydrophobicContact CB-CZ 3.25Å
35M84.3Confident82.5Confident9 Ų959.8 Ų59.84%0.04430%0.298CS..Hα-helixtrans-67.6-38.4177.1-69.2-49.6-71.900111.8G4 L6 I31 E32 A33 K37 R38 I62 I64G4-M35 WeakPolarHBondContact O-CE 3.35Å; L6-M35 HydrophobicContact CD1-SD 3.91Å; L6-M35 HydrophobicContact CD2-CE 4.25Å; L6-M35 HydrophobicContact CD2-SD 4.03Å; L6-M35 HydrophobicContact CG-CE 3.78Å; L6-M35 HydrophobicContact CG-CG 4.49Å; L6-M35 HydrophobicContact CG-SD 3.55Å; L6-M35 VanDerWaalsContact CG-SD 3.55Å; I31-M35 HydrophobicContact CG2-CG 4.25Å; I31-M35 WeakPolarHBondContact O-CB 3.49Å; I31-M35 WeakPolarHBondContact O-CG 3.46Å; I31-M35 PolarHBondContact O-N 2.92Å; E32-M35 PolarHBondContact O-N 3.22Å; A33-M35 VanDerWaalsContact C-N 3.3Å; A33-M35 PolarHBondContact O-N 3.1Å; M35-K37 VanDerWaalsContact C-N 3.28Å; M35-K37 PolarHBondContact O-N 2.75Å; M35-R38 WeakPolarHBondContact O-CB 3.2Å; M35-R38 WeakPolarHBondContact O-CD 3.43Å; M35-R38 WeakPolarHBondContact O-CG 3.41Å; M35-R38 PolarHBondContact O-N 2.92Å; M35-R38 PolarHBondContact O-NH1 3.39Å; M35-I62 HydrophobicContact CE-CD1 4.42Å; M35-I64 HydrophobicContact SD-CD1 4.19Å
36M84.3Confident81.4Confident163 Ų16352.6 Ų52.680%0.80327%0.267SS*.Hα-helixtrans-62.5-35.3174.6-73.3177.965.800112.8E32 A33E32-M36 WeakPolarHBondContact O-CG 3.42Å; E32-M36 PolarHBondContact O-N 2.76Å; A33-M36 PolarHBondContact O-N 2.92Å
37K81.8Confident80Confident125 Ų12551.2 Ų51.254%0.54326%0.258SS..THydrogen-bonded Turntrans-89.6-1.5-179.1-66.8-177.7177.8-174.20114.6A33 A34 M35A33-K37 PolarHBondContact O-N 2.99Å; A33-K37 VanDerWaalsContact O-N 3.11Å; A34-K37 PolarHBondContact O-N 3.05Å; M35-K37 VanDerWaalsContact C-N 3.28Å; M35-K37 PolarHBondContact O-N 2.75Å
38R82.6Confident78.8Confident73 Ų7352.5 Ų52.528%0.27527%0.265SS..  trans-65.5152.3-173.582-166.6176.2-103.13.3112.4G4 A34 M35 I62 E63 I64G4-R38 WeakPolarHBondContact O-CD 3.36Å; G4-R38 PolarHBondContact O-NE 2.87Å; G4-R38 PolarHBondContact O-NH2 2.84Å; A34-R38 PolarHBondContact O-N 2.7Å; M35-R38 WeakPolarHBondContact O-CB 3.2Å; M35-R38 WeakPolarHBondContact O-CD 3.43Å; M35-R38 WeakPolarHBondContact O-CG 3.41Å; M35-R38 PolarHBondContact O-N 2.92Å; M35-R38 PolarHBondContact O-NH1 3.39Å; R38-I62 HydrophobicContact CB-CG2 3.65Å; R38-I62 HydrophobicContact CG-CG2 3.96Å; R38-E63 CarbonylContact C-O 3.51Å; R38-E63 WeakPolarHBondContact CA-O 3.4Å; R38-E63 WeakPolarHBondContact CB-O 3.35Å; R38-I64 HydrophobicContact CB-CG1 4.38Å
39T78.4Confident77.6Confident50 Ų5058.4 Ų58.431%0.30729%0.293SS..EExtended strand (participates in β ladder)trans-110.2126.2166.7-590000109.2I62 E63T39-I62 CarbonylContact O-C 3.49Å; T39-I62 WeakPolarHBondContact O-CA 3.38Å; T39-E63 PolarHBondContact N-O 3.14Å; T39-E63 PolarHBondContact O-N 2.77Å
40V77.7Confident76.3Confident62 Ų6259.4 Ų59.438%0.37629%0.292SS..EExtended strand (participates in β ladder)trans-92.4108.7173.9-176.40000108K43 I62V40-K43 HydrophobicContact CG1-CB 4.2Å; V40-I62 HydrophobicContact CG2-CG1 4.35Å
41H70.9Confident75.4Confident31 Ų3160.3 Ų60.314%0.14430%0.297CS..EExtended strand (participates in β ladder)trans-81.9-31.7-179.9-71-65.5000112.7I61 E63 A120 T123H41-I61 HydrophobicContact CB-CB 4.17Å; H41-I61 HydrophobicContact CB-CG2 4Å; H41-I61 PolarHBondContact N-O 3.29Å; H41-E63 IonicContact CD2-OE2 2.7Å; H41-E63 IonicContact CE1-OE2 3.68Å; H41-E63 PolarHBondContact CE1-OE2 3.32Å; H41-E63 VanDerWaalsContact NE2-CB 3.29Å; H41-E63 WeakPolarHBondContact NE2-CB 3.32Å; H41-E63 IonicContact NE2-OE2 2.61Å; H41-E63 PolarHBondContact NE2-OE2 2.92Å; H41-A120 HydrophobicContact CB-CB 4.17Å; H41-T123 WeakPolarHBondContact CE1-CG2 3.29Å
42F67.7Low74.7Confident20 Ų2064.4 Ų64.49%0.08832%0.322CS..EExtended strand (participates in β ladder)trans-154.2142.4177.7179.9-91.3000110L59 M60 I61 R115 I117 A120F42-L59 HydrophobicContact CD1-CB 3.98Å; F42-L59 HydrophobicContact CD1-CD2 3.98Å; F42-L59 HydrophobicContact CD1-CG 3.78Å; F42-L59 WeakPolarHBondContact CD1-O 3.41Å; F42-L59 HydrophobicContact CE1-CB 3.69Å; F42-L59 HydrophobicContact CE1-CD2 4.09Å; F42-L59 HydrophobicContact CE1-CG 3.98Å; F42-L59 WeakPolarHBondContact CE1-O 3.21Å; F42-M60 CarbonylContact O-C 3.47Å; F42-M60 VanDerWaalsContact O-CA 3.31Å; F42-M60 WeakPolarHBondContact O-CA 3.26Å; F42-I61 HydrophobicContact CB-CB 4.11Å; F42-I61 HydrophobicContact CB-CD1 3.98Å; F42-I61 HydrophobicContact CB-CG1 4Å; F42-I61 PolarHBondContact N-O 3.35Å; F42-I61 PolarHBondContact O-N 3.2Å; F42-R115 HydrophobicContact CE2-CB 4.36Å; F42-R115 WeakPolarHBondContact CE2-O 3.48Å; F42-I117 HydrophobicContact CD2-CG1 3.97Å; F42-I117 HydrophobicContact CE2-CD1 4.27Å; F42-I117 HydrophobicContact CE2-CG1 3.6Å; F42-I117 HydrophobicContact CZ-CD1 4.4Å; F42-I117 HydrophobicContact CZ-CG1 4.16Å; F42-A120 HydrophobicContact CB-CB 4.28Å
43K72.8Confident74.1Confident88 Ų8867.9 Ų67.938%0.38334%0.344SS..EExtended strand (participates in β ladder)trans-150.8123.2164.3-174.5177.2-174.4177.70109.1Y3 V40 L59 M60Y3-K43 VanDerWaalsContact O-CD 3.24Å; Y3-K43 WeakPolarHBondContact O-CD 3.43Å; Y3-K43 PolarHBondContact O-NZ 2.71Å; V40-K43 HydrophobicContact CG1-CB 4.2Å; K43-L59 VanDerWaalsContact CA-O 3.29Å; K43-L59 WeakPolarHBondContact CA-O 3.39Å; K43-M60 HydrophobicContact CB-CG 4.35Å; K43-M60 HydrophobicContact CD-CG 4.44Å; K43-M60 HydrophobicContact CD-SD 4.06Å; K43-M60 HydrophobicContact CG-CB 4.43Å; K43-M60 HydrophobicContact CG-CG 4.23Å; K43-M60 HydrophobicContact CG-SD 4.44Å
44G68.7Low73.6Confident20 Ų2071.4 Ų71.421%0.20636%0.356CS..EExtended strand (participates in β ladder)trans162.8-172.1173.500000114F46 E58 L59G44-F46 PolarHBondContact O-N 3.44Å; G44-E58 CarbonylContact O-C 3.5Å; G44-E58 VanDerWaalsContact O-CA 3.32Å; G44-E58 WeakPolarHBondContact O-CA 3.36Å; G44-L59 PolarHBondContact N-O 3.33Å; G44-L59 PolarHBondContact O-N 2.94Å
45F68.8Low73Confident87 Ų8772.4 Ų72.438%0.38236%0.364SS..EExtended strand (participates in β ladder)trans-57.1126.7-178.2173.2-110000111.9P47 N51 W56 R115F45-P47 HydrophobicContact CE1-CB 4.21Å; F45-P47 HydrophobicContact CE1-CG 4.27Å; F45-P47 HydrophobicContact CZ-CB 4.37Å; F45-N51 WeakPolarHBondContact CE2-ND2 3.17Å; F45-N51 VanDerWaalsContact CZ-ND2 3.32Å; F45-N51 WeakPolarHBondContact CZ-ND2 3.4Å; F45-W56 HydrophobicContact CD2-CB 3.8Å; F45-W56 HydrophobicContact CD2-CG 4.12Å; F45-W56 HydrophobicContact CE2-CB 3.66Å; F45-W56 HydrophobicContact CE2-CG 4.43Å; F45-R115 PolarHBondContact O-NH1 3.27Å; F45-R115 VanDerWaalsContact O-NH1 3.09Å
46F69.4Low72.4Confident2 Ų277 Ų771%0.00938%0.381CS..EExtended strand (participates in β ladder)trans-110.6117.9174.5-176.5-101.2000108.3G44 D48 N51 T57 L59 L101 I146G44-F46 PolarHBondContact O-N 3.44Å; F46-D48 HydrophobicContact CD1-CB 4.05Å; F46-D48 HydrophobicContact CE1-CB 4.23Å; F46-D48 PolarHBondContact O-N 2.89Å; F46-D48 VanDerWaalsContact O-N 3.15Å; F46-N51 PolarHBondContact O-ND2 2.94Å; F46-T57 HydrophobicContact CB-CG2 4.1Å; F46-T57 HydrophobicContact CD1-CG2 3.72Å; F46-T57 HydrophobicContact CG-CG2 4.36Å; F46-T57 PolarHBondContact N-O 3.47Å; F46-T57 WeakPolarHBondContact O-CB 3.2Å; F46-T57 VanDerWaalsContact O-O 3.1Å; F46-L59 HydrophobicContact CB-CB 3.75Å; F46-L59 HydrophobicContact CD2-CB 3.9Å; F46-L59 HydrophobicContact CD2-CD2 3.92Å; F46-L59 HydrophobicContact CE2-CD2 4.29Å; F46-L59 HydrophobicContact CG-CB 4.02Å; F46-L101 HydrophobicContact CE1-CD2 4.39Å; F46-L101 HydrophobicContact CE2-CB 3.82Å; F46-L101 HydrophobicContact CZ-CB 3.61Å; F46-L101 HydrophobicContact CZ-CD2 3.93Å; F46-L101 HydrophobicContact CZ-CG 4.33Å; F46-L101 WeakPolarHBondContact CZ-O 3.38Å; F46-I146 HydrophobicContact CD1-CD1 3.84Å; F46-I146 HydrophobicContact CE1-CD1 3.8Å
47P62.6Low71.6Confident22 Ų2269.4 Ų69.414%0.14334%0.343CS..  trans-68.5113.8174510000107.6F45 N51 S105 M107F45-P47 HydrophobicContact CE1-CB 4.21Å; F45-P47 HydrophobicContact CE1-CG 4.27Å; F45-P47 HydrophobicContact CZ-CB 4.37Å; P47-N51 WeakPolarHBondContact CA-ND2 3.24Å; P47-S105 WeakPolarHBondContact O-CA 3.36Å; P47-S105 WeakPolarHBondContact O-CB 3.3Å; P47-M107 HydrophobicContact CG-CE 3.13Å; P47-M107 HydrophobicContact CG-CG 3.65Å; P47-M107 HydrophobicContact CG-SD 4.21Å
48D65.6Low71Confident28 Ų2866.1 Ų66.115%0.1533%0.33CS..  trans-124.1146.3175.7-168.5-71.6000106.1F46 R50 N51 T57F46-D48 HydrophobicContact CD1-CB 4.05Å; F46-D48 HydrophobicContact CE1-CB 4.23Å; F46-D48 PolarHBondContact O-N 2.89Å; F46-D48 VanDerWaalsContact O-N 3.15Å; D48-R50 PolarHBondContact O-N 3.34Å; D48-R50 VanDerWaalsContact O-N 3.13Å; D48-R50 VanDerWaalsContact OD1-CB 3.25Å; D48-R50 WeakPolarHBondContact OD1-CB 3.34Å; D48-R50 VanDerWaalsContact OD1-CG 3.28Å; D48-R50 WeakPolarHBondContact OD1-CG 3.49Å; D48-R50 IonicContact OD1-CZ 3.5Å; D48-R50 PolarHBondContact OD1-N 3.4Å; D48-R50 IonicContact OD1-NE 2.98Å; D48-R50 PolarHBondContact OD1-NE 3.5Å; D48-R50 IonicContact OD1-NH2 3.18Å; D48-R50 IonicContact OD2-CZ 3.67Å; D48-R50 IonicContact OD2-NE 2.87Å; D48-R50 PolarHBondContact OD2-NE 3.32Å; D48-R50 IonicContact OD2-NH2 2.94Å; D48-R50 PolarHBondContact OD2-NH2 3.46Å; D48-N51 PolarHBondContact N-ND2 3.04Å; D48-N51 VanDerWaalsContact O-CB 3.23Å; D48-N51 WeakPolarHBondContact O-CB 3.25Å; D48-N51 PolarHBondContact O-N 3.13Å; D48-T57 HydrophobicContact CB-CG2 4.28Å; D48-T57 VanDerWaalsContact CB-OG1 3.25Å; D48-T57 WeakPolarHBondContact CB-OG1 3.31Å
49E65.3Low70.4Confident179 Ų17962.7 Ų62.784%0.83632%0.317SS*.THydrogen-bonded Turntrans-61-20177.664.4-172.3167.800112.8N51E49-N51 VanDerWaalsContact C-N 3.27Å
50R65.4Low70Confident125 Ų12560.6 Ų60.647%0.47230%0.304SS..THydrogen-bonded Turntrans-79.8-6.3175-60.6171.2-68.7167.52.3113.3D48D48-R50 PolarHBondContact O-N 3.34Å; D48-R50 VanDerWaalsContact O-N 3.13Å; D48-R50 VanDerWaalsContact OD1-CB 3.25Å; D48-R50 WeakPolarHBondContact OD1-CB 3.34Å; D48-R50 VanDerWaalsContact OD1-CG 3.28Å; D48-R50 WeakPolarHBondContact OD1-CG 3.49Å; D48-R50 IonicContact OD1-CZ 3.5Å; D48-R50 PolarHBondContact OD1-N 3.4Å; D48-R50 IonicContact OD1-NE 2.98Å; D48-R50 PolarHBondContact OD1-NE 3.5Å; D48-R50 IonicContact OD1-NH2 3.18Å; D48-R50 IonicContact OD2-CZ 3.67Å; D48-R50 IonicContact OD2-NE 2.87Å; D48-R50 PolarHBondContact OD2-NE 3.32Å; D48-R50 IonicContact OD2-NH2 2.94Å; D48-R50 PolarHBondContact OD2-NH2 3.46Å
51N68.2Low69.7Low36 Ų3657.7 Ų57.719%0.19329%0.287CS..  trans-68.7134.8178.1-64.6-11.7000110.1F45 F46 P47 D48 E49 A55 W56 T57F45-N51 WeakPolarHBondContact CE2-ND2 3.17Å; F45-N51 VanDerWaalsContact CZ-ND2 3.32Å; F45-N51 WeakPolarHBondContact CZ-ND2 3.4Å; F46-N51 PolarHBondContact O-ND2 2.94Å; P47-N51 WeakPolarHBondContact CA-ND2 3.24Å; D48-N51 PolarHBondContact N-ND2 3.04Å; D48-N51 VanDerWaalsContact O-CB 3.23Å; D48-N51 WeakPolarHBondContact O-CB 3.25Å; D48-N51 PolarHBondContact O-N 3.13Å; E49-N51 VanDerWaalsContact C-N 3.27Å; N51-A55 CarbonylContact C-O 3.55Å; N51-A55 VanDerWaalsContact CA-O 3.24Å; N51-A55 WeakPolarHBondContact CA-O 3.24Å; N51-W56 WeakPolarHBondContact OD1-CA 3.49Å; N51-T57 WeakPolarHBondContact OD1-CB 3.29Å; N51-T57 PolarHBondContact OD1-N 2.76Å; N51-T57 PolarHBondContact OD1-OG1 3.1Å
52T74.6Confident69.8Low87 Ų8756.2 Ų56.253%0.53428%0.28SS..BIsolated β-bridgetrans-127.3170.917564.10000108.7N54 A55T52-N54 PolarHBondContact O-N 3.11Å; T52-A55 PolarHBondContact N-O 3.37Å; T52-A55 CarbonylContact O-C 3.57Å; T52-A55 PolarHBondContact O-N 3.31Å; T52-A55 VanDerWaalsContact O-N 3.11Å; T52-A55 WeakPolarHBondContact OG1-CB 3.38Å; T52-A55 PolarHBondContact OG1-N 2.9Å; T52-A55 VanDerWaalsContact OG1-N 3.09Å
53D76.8Confident70Confident162 Ų16255.4 Ų55.487%0.86628%0.276SS*.THydrogen-bonded Turntrans-54.4-30.9178.5-63.6-14.4000112.9
54N76.7Confident70.1Confident124 Ų12451.2 Ų51.266%0.66326%0.258SS*.THydrogen-bonded Turntrans-102.9-12.7-177.2-63.6-37.5000113.2T52 H142T52-N54 PolarHBondContact O-N 3.11Å; N54-H142 WeakPolarHBondContact O-CB 3.22Å
55A70.7Confident70.2Confident28 Ų2856.1 Ų56.123%0.23127%0.27CS..BIsolated β-bridgetrans-138.7130.7-176.900000114N51 T52 H142N51-A55 CarbonylContact C-O 3.55Å; N51-A55 VanDerWaalsContact CA-O 3.24Å; N51-A55 WeakPolarHBondContact CA-O 3.24Å; T52-A55 PolarHBondContact N-O 3.37Å; T52-A55 CarbonylContact O-C 3.57Å; T52-A55 PolarHBondContact O-N 3.31Å; T52-A55 VanDerWaalsContact O-N 3.11Å; T52-A55 WeakPolarHBondContact OG1-CB 3.38Å; T52-A55 PolarHBondContact OG1-N 2.9Å; T52-A55 VanDerWaalsContact OG1-N 3.09Å; A55-H142 CarbonylContact C-O 3.54Å; A55-H142 WeakPolarHBondContact CA-O 3.4Å; A55-H142 HydrophobicContact CB-CB 4.11Å; A55-H142 WeakPolarHBondContact CB-O 3.25Å
56W71Confident70.2Confident106 Ų10652.3 Ų52.340%0.40225%0.254SS..EExtended strand (participates in β ladder)trans-134.1161.6-179.262.391.7000113.7F45 N51 E58 H142 S143 V144F45-W56 HydrophobicContact CD2-CB 3.8Å; F45-W56 HydrophobicContact CD2-CG 4.12Å; F45-W56 HydrophobicContact CE2-CB 3.66Å; F45-W56 HydrophobicContact CE2-CG 4.43Å; N51-W56 WeakPolarHBondContact OD1-CA 3.49Å; W56-E58 PolarHBondContact NE1-OE1 2.88Å; W56-H142 PolarHBondContact N-O 3.13Å; W56-S143 VanDerWaalsContact O-CA 3.22Å; W56-S143 WeakPolarHBondContact O-CA 3.29Å; W56-S143 VanDerWaalsContact O-CB 3.31Å; W56-S143 WeakPolarHBondContact O-CB 3.44Å; W56-V144 PolarHBondContact O-N 2.91Å; W56-V144 VanDerWaalsContact O-N 3.13Å
57T67.3Low69.8Low2 Ų256.7 Ų56.71%0.01228%0.275CS..EExtended strand (participates in β ladder)trans-94.6136174.5-53.50000109.8F46 D48 N51 V144 I146F46-T57 HydrophobicContact CB-CG2 4.1Å; F46-T57 HydrophobicContact CD1-CG2 3.72Å; F46-T57 HydrophobicContact CG-CG2 4.36Å; F46-T57 PolarHBondContact N-O 3.47Å; F46-T57 WeakPolarHBondContact O-CB 3.2Å; F46-T57 VanDerWaalsContact O-O 3.1Å; D48-T57 HydrophobicContact CB-CG2 4.28Å; D48-T57 VanDerWaalsContact CB-OG1 3.25Å; D48-T57 WeakPolarHBondContact CB-OG1 3.31Å; N51-T57 WeakPolarHBondContact OD1-CB 3.29Å; N51-T57 PolarHBondContact OD1-N 2.76Å; N51-T57 PolarHBondContact OD1-OG1 3.1Å; T57-V144 CarbonylContact C-O 3.46Å; T57-V144 WeakPolarHBondContact CA-O 3.28Å; T57-V144 WeakPolarHBondContact CG2-O 3.28Å; T57-I146 HydrophobicContact CG2-CD1 3.68Å; T57-I146 HydrophobicContact CG2-CG1 3.83Å
58E69.5Low69.9Low56 Ų5661.3 Ų61.326%0.26230%0.298SS..EExtended strand (participates in β ladder)trans-110.8138.9167.7-67.7-168.6179.500109.5G44 W56 V144 T145 I146G44-E58 CarbonylContact O-C 3.5Å; G44-E58 VanDerWaalsContact O-CA 3.32Å; G44-E58 WeakPolarHBondContact O-CA 3.36Å; W56-E58 PolarHBondContact NE1-OE1 2.88Å; E58-V144 PolarHBondContact N-O 2.74Å; E58-T145 HydrophobicContact CB-CG2 4.43Å; E58-T145 CarbonylContact O-C 3.32Å; E58-T145 VanDerWaalsContact O-CA 3.3Å; E58-T145 WeakPolarHBondContact O-CA 3.2Å; E58-I146 PolarHBondContact O-N 3.16Å
59L70.5Confident69.9Low2 Ų260.5 Ų60.51%0.0130%0.296CS..EExtended strand (participates in β ladder)trans-104.5133.2169.4171.368.2000108.2F42 K43 G44 F46 I61 I146F42-L59 HydrophobicContact CD1-CB 3.98Å; F42-L59 HydrophobicContact CD1-CD2 3.98Å; F42-L59 HydrophobicContact CD1-CG 3.78Å; F42-L59 WeakPolarHBondContact CD1-O 3.41Å; F42-L59 HydrophobicContact CE1-CB 3.69Å; F42-L59 HydrophobicContact CE1-CD2 4.09Å; F42-L59 HydrophobicContact CE1-CG 3.98Å; F42-L59 WeakPolarHBondContact CE1-O 3.21Å; K43-L59 VanDerWaalsContact CA-O 3.29Å; K43-L59 WeakPolarHBondContact CA-O 3.39Å; G44-L59 PolarHBondContact N-O 3.33Å; G44-L59 PolarHBondContact O-N 2.94Å; F46-L59 HydrophobicContact CB-CB 3.75Å; F46-L59 HydrophobicContact CD2-CB 3.9Å; F46-L59 HydrophobicContact CD2-CD2 3.92Å; F46-L59 HydrophobicContact CE2-CD2 4.29Å; F46-L59 HydrophobicContact CG-CB 4.02Å; L59-I61 HydrophobicContact CD1-CG1 4.11Å; L59-I61 HydrophobicContact CD2-CD1 4.14Å; L59-I61 HydrophobicContact CD2-CG1 4.28Å; L59-I61 HydrophobicContact CG-CD1 4.46Å; L59-I61 HydrophobicContact CG-CG1 4.05Å; L59-I146 CarbonylContact C-O 3.47Å; L59-I146 VanDerWaalsContact CA-O 3.3Å; L59-I146 WeakPolarHBondContact CA-O 3.27Å; L59-I146 HydrophobicContact CD1-CB 4.07Å; L59-I146 HydrophobicContact CD1-CG2 3.77Å; L59-I146 WeakPolarHBondContact CD1-O 3.03Å
60M70.9Confident70Confident5 Ų556.9 Ų56.93%0.02528%0.279CS..EExtended strand (participates in β ladder)trans-126.6123.9171.6-173.4171.564.400108.8P7 F42 K43 I62 I146 T147 G148P7-M60 HydrophobicContact CG-CE 4.41Å; F42-M60 CarbonylContact O-C 3.47Å; F42-M60 VanDerWaalsContact O-CA 3.31Å; F42-M60 WeakPolarHBondContact O-CA 3.26Å; K43-M60 HydrophobicContact CB-CG 4.35Å; K43-M60 HydrophobicContact CD-CG 4.44Å; K43-M60 HydrophobicContact CD-SD 4.06Å; K43-M60 HydrophobicContact CG-CB 4.43Å; K43-M60 HydrophobicContact CG-CG 4.23Å; K43-M60 HydrophobicContact CG-SD 4.44Å; M60-I62 HydrophobicContact CE-CD1 3.54Å; M60-I62 HydrophobicContact CE-CG1 4.31Å; M60-I62 HydrophobicContact CG-CD1 4.05Å; M60-I62 HydrophobicContact CG-CG1 3.84Å; M60-I62 HydrophobicContact SD-CD1 3.73Å; M60-I62 HydrophobicContact SD-CG1 4.18Å; M60-I146 PolarHBondContact N-O 3.48Å; M60-T147 HydrophobicContact CE-CG2 3.62Å; M60-T147 CarbonylContact O-C 3.53Å; M60-T147 WeakPolarHBondContact O-CA 3Å; M60-G148 PolarHBondContact O-N 2.93Å
61I70.2Confident70.4Confident2 Ų253.4 Ų53.41%0.0127%0.268CS..EExtended strand (participates in β ladder)trans-113.9113.2176.6-52.8178.8000107.2H41 F42 L59 I98 A120 G148H41-I61 HydrophobicContact CB-CB 4.17Å; H41-I61 HydrophobicContact CB-CG2 4Å; H41-I61 PolarHBondContact N-O 3.29Å; F42-I61 HydrophobicContact CB-CB 4.11Å; F42-I61 HydrophobicContact CB-CD1 3.98Å; F42-I61 HydrophobicContact CB-CG1 4Å; F42-I61 PolarHBondContact N-O 3.35Å; F42-I61 PolarHBondContact O-N 3.2Å; L59-I61 HydrophobicContact CD1-CG1 4.11Å; L59-I61 HydrophobicContact CD2-CD1 4.14Å; L59-I61 HydrophobicContact CD2-CG1 4.28Å; L59-I61 HydrophobicContact CG-CD1 4.46Å; L59-I61 HydrophobicContact CG-CG1 4.05Å; I61-I98 HydrophobicContact CD1-CD1 3.91Å; I61-I98 HydrophobicContact CD1-CG1 4.33Å; I61-A120 HydrophobicContact CD1-CB 4.42Å; I61-G148 WeakPolarHBondContact CA-O 3.22Å
62I73.1Confident70.5Confident0 Ų052 Ų520%026%0.26CS..EExtended strand (participates in β ladder)trans-117.9130.1178.9-58.5179.2000108G4 L6 M35 R38 T39 V40 M60 I64 G148 I149 A150G4-I62 WeakPolarHBondContact O-CD1 3.41Å; L6-I62 HydrophobicContact CD2-CD1 4.48Å; M35-I62 HydrophobicContact CE-CD1 4.42Å; R38-I62 HydrophobicContact CB-CG2 3.65Å; R38-I62 HydrophobicContact CG-CG2 3.96Å; T39-I62 CarbonylContact O-C 3.49Å; T39-I62 WeakPolarHBondContact O-CA 3.38Å; V40-I62 HydrophobicContact CG2-CG1 4.35Å; M60-I62 HydrophobicContact CE-CD1 3.54Å; M60-I62 HydrophobicContact CE-CG1 4.31Å; M60-I62 HydrophobicContact CG-CD1 4.05Å; M60-I62 HydrophobicContact CG-CG1 3.84Å; M60-I62 HydrophobicContact SD-CD1 3.73Å; M60-I62 HydrophobicContact SD-CG1 4.18Å; I62-I64 HydrophobicContact CG2-CG1 4.32Å; I62-G148 PolarHBondContact N-O 3.43Å; I62-I149 CarbonylContact O-C 3.54Å; I62-I149 WeakPolarHBondContact O-CA 3.18Å; I62-A150 PolarHBondContact O-N 2.86Å
63E72.9Confident69.9Low3 Ų350.1 Ų50.11%0.01425%0.254CS..EExtended strand (participates in β ladder)trans-95.5131.7165179.9-166.8166.100110R38 T39 H41 R65 Q127 A150 T152R38-E63 CarbonylContact C-O 3.51Å; R38-E63 WeakPolarHBondContact CA-O 3.4Å; R38-E63 WeakPolarHBondContact CB-O 3.35Å; T39-E63 PolarHBondContact N-O 3.14Å; T39-E63 PolarHBondContact O-N 2.77Å; H41-E63 IonicContact CD2-OE2 2.7Å; H41-E63 IonicContact CE1-OE2 3.68Å; H41-E63 PolarHBondContact CE1-OE2 3.32Å; H41-E63 VanDerWaalsContact NE2-CB 3.29Å; H41-E63 WeakPolarHBondContact NE2-CB 3.32Å; H41-E63 IonicContact NE2-OE2 2.61Å; H41-E63 PolarHBondContact NE2-OE2 2.92Å; E63-R65 IonicContact OE1-NE 3.82Å; E63-Q127 PolarHBondContact OE2-OE1 2.91Å; E63-A150 CarbonylContact C-O 3.53Å; E63-A150 VanDerWaalsContact CA-O 3.26Å; E63-A150 WeakPolarHBondContact CA-O 3.35Å; E63-A150 HydrophobicContact CB-CB 4.33Å; E63-T152 WeakPolarHBondContact CG-OG1 3.18Å; E63-T152 WeakPolarHBondContact OE1-CB 3.4Å; E63-T152 PolarHBondContact OE1-OG1 3.37Å
64I74.8Confident69.1Low0 Ų047.3 Ų47.30%024%0.239CC..EExtended strand (participates in β ladder)trans-110.9131167.7-64.6173.1000107.4A34 M35 R38 I62 F72 I149 A150 V151 T152A34-I64 HydrophobicContact CB-CD1 4.42Å; A34-I64 HydrophobicContact CB-CG2 3.59Å; M35-I64 HydrophobicContact SD-CD1 4.19Å; R38-I64 HydrophobicContact CB-CG1 4.38Å; I62-I64 HydrophobicContact CG2-CG1 4.32Å; I64-F72 HydrophobicContact CD1-CE1 4.3Å; I64-F72 HydrophobicContact CG2-CD2 4.08Å; I64-F72 HydrophobicContact CG2-CE2 4.16Å; I64-F72 HydrophobicContact CG2-CG 4.37Å; I64-F72 HydrophobicContact CG2-CZ 4.49Å; I64-I149 HydrophobicContact CD1-CG2 4.11Å; I64-I149 HydrophobicContact CG1-CG2 4.48Å; I64-A150 PolarHBondContact N-O 3.49Å; I64-V151 WeakPolarHBondContact O-CA 3.25Å; I64-T152 PolarHBondContact O-N 3.25Å; I64-T152 VanDerWaalsContact O-N 3.14Å
65R69Low68.5Low122 Ų12241.8 Ų41.846%0.4621%0.209SC..EExtended strand (participates in β ladder)trans-89.2118.7172.4-65.6-177.9-177.9168.92.7109E63E63-R65 IonicContact OE1-NE 3.82Å
66D69.8Low67.9Low8 Ų847.2 Ų47.24%0.04323%0.23CC..  trans-114.981.2171.3-176.111.9000107N68 G69 E70 H71 F72 A73 V151 T152 L153D66-N68 PolarHBondContact O-N 2.93Å; D66-N68 VanDerWaalsContact O-N 3.08Å; D66-G69 PolarHBondContact O-N 2.96Å; D66-G69 PolarHBondContact OD1-N 2.93Å; D66-G69 VanDerWaalsContact OD2-C 3.29Å; D66-G69 VanDerWaalsContact OD2-CA 3.3Å; D66-G69 WeakPolarHBondContact OD2-CA 3.02Å; D66-E70 PolarHBondContact OD1-N 3.19Å; D66-E70 PolarHBondContact OD2-N 3.06Å; D66-H71 PolarHBondContact OD2-N 2.97Å; D66-F72 HydrophobicContact CB-CB 4.23Å; D66-F72 HydrophobicContact CB-CD2 4.18Å; D66-F72 PolarHBondContact OD2-N 3.27Å; D66-A73 PolarHBondContact OD2-N 2.8Å; D66-V151 HydrophobicContact CB-CG1 4Å; D66-T152 PolarHBondContact N-O 3.13Å; D66-L153 WeakPolarHBondContact O-CD2 3.25Å
67E61.8Low67.3Low94 Ų9443.3 Ų43.344%0.43922%0.216SC..THydrogen-bonded Turntrans-53.6-35.5-164.6-69.5169.2-175.600112.7
68N64.8Low66.5Low119 Ų11948.4 Ų48.464%0.63625%0.251SS*.THydrogen-bonded Turntrans-104.9-2.3-179.9-62-16.3000113.8D66 E70D66-N68 PolarHBondContact O-N 2.93Å; D66-N68 VanDerWaalsContact O-N 3.08Å; N68-E70 HydrophobicContact CB-CB 4.45Å; N68-E70 HydrophobicContact CB-CG 3.63Å; N68-E70 VanDerWaalsContact CB-OE1 3.22Å; N68-E70 WeakPolarHBondContact CB-OE1 3.28Å; N68-E70 PolarHBondContact ND2-OE1 3.24Å; N68-E70 PolarHBondContact O-N 3.1Å
69G64.4Low65.4Low11 Ų1149.6 Ų49.611%0.11326%0.259CS..SBendtrans64.522.6-172.900000114.4D66 N74D66-G69 PolarHBondContact O-N 2.96Å; D66-G69 PolarHBondContact OD1-N 2.93Å; D66-G69 VanDerWaalsContact OD2-C 3.29Å; D66-G69 VanDerWaalsContact OD2-CA 3.3Å; D66-G69 WeakPolarHBondContact OD2-CA 3.02Å; G69-N74 PolarHBondContact O-ND2 3.29Å
70E67.7Low63.9Low102 Ų10255.2 Ų55.248%0.47730%0.296SS..SBendtrans-78.8-23.7-172.4-75.8172.5-158.800112.3Y22 D66 N68Y22-E70 PolarHBondContact OH-O 2.72Å; D66-E70 PolarHBondContact OD1-N 3.19Å; D66-E70 PolarHBondContact OD2-N 3.06Å; N68-E70 HydrophobicContact CB-CB 4.45Å; N68-E70 HydrophobicContact CB-CG 3.63Å; N68-E70 VanDerWaalsContact CB-OE1 3.22Å; N68-E70 WeakPolarHBondContact CB-OE1 3.28Å; N68-E70 PolarHBondContact ND2-OE1 3.24Å; N68-E70 PolarHBondContact O-N 3.1Å
71H72.9Confident62.5Low53 Ų5362.2 Ų62.225%0.24533%0.333CS..SBendtrans-121.6-56-164.9-58.3-36.6000113.7L18 Y22 I30 D66L18-H71 HydrophobicContact CD2-CB 4.45Å; L18-H71 WeakPolarHBondContact CD2-O 3.19Å; Y22-H71 AromaticContact CZ-ND1 3.75Å; Y22-H71 PolarHBondContact OH-ND1 3.19Å; Y22-H71 VanDerWaalsContact OH-ND1 3.13Å; I30-H71 HydrophobicContact CG2-CB 3.71Å; D66-H71 PolarHBondContact OD2-N 2.97Å
72F71Confident61.1Low6 Ų664 Ų643%0.02635%0.352CS..SBendtrans-95.9-26.8-172.4-64.9-89.1000112.2I14 I30 A34 I64 D66 N74 L75 V151I14-F72 HydrophobicContact CD1-CE1 4.46Å; I14-F72 HydrophobicContact CG2-CD1 4.46Å; I14-F72 HydrophobicContact CG2-CE1 3.89Å; I30-F72 HydrophobicContact CG2-CE2 3.72Å; I30-F72 HydrophobicContact CG2-CZ 3.88Å; A34-F72 HydrophobicContact CB-CD2 4.45Å; A34-F72 HydrophobicContact CB-CE1 4.25Å; A34-F72 HydrophobicContact CB-CE2 3.38Å; A34-F72 HydrophobicContact CB-CZ 3.25Å; I64-F72 HydrophobicContact CD1-CE1 4.3Å; I64-F72 HydrophobicContact CG2-CD2 4.08Å; I64-F72 HydrophobicContact CG2-CE2 4.16Å; I64-F72 HydrophobicContact CG2-CG 4.37Å; I64-F72 HydrophobicContact CG2-CZ 4.49Å; D66-F72 HydrophobicContact CB-CB 4.23Å; D66-F72 HydrophobicContact CB-CD2 4.18Å; D66-F72 PolarHBondContact OD2-N 3.27Å; F72-N74 PolarHBondContact O-N 3.29Å; F72-L75 HydrophobicContact CB-CD1 4.1Å; F72-L75 HydrophobicContact CD1-CD1 3.67Å; F72-L75 HydrophobicContact CG-CD1 4.3Å; F72-L75 WeakPolarHBondContact O-CG 3.08Å; F72-L75 PolarHBondContact O-N 2.65Å; F72-V151 HydrophobicContact CB-CG1 4.12Å; F72-V151 HydrophobicContact CB-CG2 4.09Å
73A61.4Low59.6Low47 Ų4769 Ų6939%0.38838%0.383SS..THydrogen-bonded Turntrans-67.7-21-179.700000113.8D66 L153D66-A73 PolarHBondContact OD2-N 2.8Å; A73-L153 HydrophobicContact CB-CD1 4.3Å; A73-L153 HydrophobicContact CB-CD2 3.79Å; A73-L153 HydrophobicContact CB-CG 4.42Å
74N60.4Low58.2Low104 Ų10469.5 Ų69.556%0.55639%0.386SS*.THydrogen-bonded Turntrans-99.18.1179.8-61.6-41.7000113.4G69 F72 E76G69-N74 PolarHBondContact O-ND2 3.29Å; F72-N74 PolarHBondContact O-N 3.29Å; N74-E76 PolarHBondContact O-N 3.36Å
75L65.2Low56.6Low8 Ų874 Ų744%0.04241%0.413CS..  trans-66.3122.8-177.7-70.2169.8000110.6I14 D17 L18 F72 F77 W86I14-L75 HydrophobicContact CG1-CD1 4.13Å; I14-L75 HydrophobicContact CG2-CD1 4.34Å; I14-L75 HydrophobicContact CG2-CD2 4.47Å; D17-L75 HydrophobicContact CB-CD2 3.71Å; D17-L75 WeakPolarHBondContact OD2-CA 2.88Å; D17-L75 VanDerWaalsContact OD2-CD2 3.27Å; D17-L75 WeakPolarHBondContact OD2-CD2 3.41Å; L18-L75 HydrophobicContact CD2-CD2 4.26Å; L18-L75 HydrophobicContact CG-CD2 4.16Å; F72-L75 HydrophobicContact CB-CD1 4.1Å; F72-L75 HydrophobicContact CD1-CD1 3.67Å; F72-L75 HydrophobicContact CG-CD1 4.3Å; F72-L75 WeakPolarHBondContact O-CG 3.08Å; F72-L75 PolarHBondContact O-N 2.65Å; L75-F77 HydrophobicContact CB-CE1 4.17Å; L75-F77 HydrophobicContact CB-CZ 4.36Å; L75-F77 HydrophobicContact CD1-CZ 4.3Å; L75-W86 HydrophobicContact CB-CD2 4.46Å; L75-W86 HydrophobicContact CB-CZ2 3.76Å; L75-W86 HydrophobicContact CD1-CH2 4.23Å; L75-W86 HydrophobicContact CD1-CZ2 3.46Å; L75-W86 VanDerWaalsContact CD1-CZ2 3.46Å; L75-W86 HydrophobicContact CG-CZ2 4.25Å; L75-W86 PolarHBondContact O-NE1 3.22Å
76E58.3Low55.5Low141 Ų14170.5 Ų70.566%0.65940%0.4SS*.  trans-110.9101.9178.4-75.1-170.1175.200110.9D17 N74 S78D17-E76 VanDerWaalsContact OD1-O 3.05Å; D17-E76 PolarHBondContact OD2-N 3.16Å; D17-E76 VanDerWaalsContact OD2-N 3.1Å; N74-E76 PolarHBondContact O-N 3.36Å; E76-S78 PolarHBondContact O-N 2.74Å
77F57.3Low54.3Low25 Ų2574.3 Ų74.311%0.1142%0.418CS..  trans-94.298.3173.8-58.7-24.1000108.8I13 I14 D17 L75 L84 W86 A133I13-F77 HydrophobicContact CB-CE1 4.5Å; I13-F77 HydrophobicContact CG2-CD1 3.38Å; I13-F77 HydrophobicContact CG2-CD2 4.41Å; I13-F77 HydrophobicContact CG2-CE1 3.36Å; I13-F77 HydrophobicContact CG2-CE2 4.34Å; I13-F77 HydrophobicContact CG2-CG 3.96Å; I13-F77 HydrophobicContact CG2-CZ 3.86Å; I14-F77 HydrophobicContact CG1-CZ 3.86Å; D17-F77 HydrophobicContact CB-CE1 4.35Å; L75-F77 HydrophobicContact CB-CE1 4.17Å; L75-F77 HydrophobicContact CB-CZ 4.36Å; L75-F77 HydrophobicContact CD1-CZ 4.3Å; F77-L84 HydrophobicContact CB-CB 4.44Å; F77-L84 HydrophobicContact CB-CD2 4.21Å; F77-L84 HydrophobicContact CD2-CD2 3.16Å; F77-L84 HydrophobicContact CD2-CG 4.39Å; F77-L84 HydrophobicContact CE2-CD2 3.56Å; F77-L84 HydrophobicContact CG-CD2 3.77Å; F77-L84 HydrophobicContact CZ-CD2 4.47Å; F77-W86 AromaticContact CD1-CD1 3.77Å; F77-W86 AromaticContact CD1-NE1 3.52Å; F77-W86 AromaticContact CD2-CD1 2.97Å; F77-W86 HydrophobicContact CD2-CD2 4.35Å; F77-W86 AromaticContact CD2-CE2 3.74Å; F77-W86 AromaticContact CD2-CG 3.92Å; F77-W86 HydrophobicContact CD2-CG 3.92Å; F77-W86 AromaticContact CD2-NE1 2.88Å; F77-W86 AromaticContact CE1-NE1 3.37Å; F77-W86 AromaticContact CE2-CD1 3.45Å; F77-W86 VanDerWaalsContact CE2-CD1 3.45Å; F77-W86 HydrophobicContact CE2-CD2 4.3Å; F77-W86 AromaticContact CE2-CE2 3.32Å; F77-W86 HydrophobicContact CE2-CG 4.33Å; F77-W86 AromaticContact CE2-CZ2 3.71Å; F77-W86 HydrophobicContact CE2-CZ2 3.71Å; F77-W86 AromaticContact CE2-NE1 2.77Å; F77-W86 AromaticContact CG-CD1 3.17Å; F77-W86 HydrophobicContact CG-CG 4.36Å; F77-W86 AromaticContact CG-NE1 3.28Å; F77-W86 VanDerWaalsContact CG-NE1 3.28Å; F77-W86 AromaticContact CZ-CD1 3.98Å; F77-W86 AromaticContact CZ-CE2 3.67Å; F77-W86 AromaticContact CZ-CZ2 3.85Å; F77-W86 HydrophobicContact CZ-CZ2 3.85Å; F77-W86 AromaticContact CZ-NE1 3.02Å; F77-A133 HydrophobicContact CE2-CB 4Å
78S49.6Very low53.6Low108 Ų10879.1 Ų79.176%0.75544%0.437SS*.  trans-95.2110.9161.954.20000108.5E76E76-S78 PolarHBondContact O-N 2.74Å
79N48.3Very low52.9Low82 Ų8274.5 Ų74.544%0.43941%0.411SS..  trans-134.9110.6163.8-168.37.5000111.3N81N79-N81 PolarHBondContact O-N 2.74Å; N79-N81 PolarHBondContact OD1-N 2.81Å
80P38.6Very low52.1Low120 Ų12078 Ų7878%0.77943%0.434SS*.THydrogen-bonded Turntrans-70.8-4.1176.724.2-29.5000115.1
81N40.4Very low51.1Low151 Ų15181.7 Ų81.781%0.80745%0.451SS*.THydrogen-bonded Turntrans-127.424.1-171.6-77.1-13.5000116.7N79N79-N81 PolarHBondContact O-N 2.74Å; N79-N81 PolarHBondContact OD1-N 2.81Å
82G41.5Very low50Low39 Ų3980.8 Ų80.840%0.40246%0.456SS..SBendtrans151.3102.9168.200000115.7L84G82-L84 PolarHBondContact O-N 3.02Å
83T41.6Very low49.2Very low107 Ų10783.2 Ų83.266%0.65647%0.469SS*.SBendtrans44.948.7153.9-17.80000117.9L136T83-L136 HydrophobicContact CG2-CD1 4.36Å
84L42.8Very low48.7Very low12 Ų1281.4 Ų81.46%0.06345%0.452CS..  trans-136.7107.1159.5-104.3110.5000109I13 F77 G82 I135I13-L84 HydrophobicContact CD1-CD1 3.78Å; I13-L84 HydrophobicContact CD1-CD2 3.97Å; I13-L84 HydrophobicContact CG2-CD2 4.17Å; F77-L84 HydrophobicContact CB-CB 4.44Å; F77-L84 HydrophobicContact CB-CD2 4.21Å; F77-L84 HydrophobicContact CD2-CD2 3.16Å; F77-L84 HydrophobicContact CD2-CG 4.39Å; F77-L84 HydrophobicContact CE2-CD2 3.56Å; F77-L84 HydrophobicContact CG-CD2 3.77Å; F77-L84 HydrophobicContact CZ-CD2 4.47Å; G82-L84 PolarHBondContact O-N 3.02Å; L84-I135 HydrophobicContact CD1-CB 4.33Å; L84-I135 HydrophobicContact CD1-CD1 3.72Å; L84-I135 HydrophobicContact CD1-CG1 3.73Å; L84-I135 HydrophobicContact CD1-CG2 4.06Å; L84-I135 HydrophobicContact CD2-CD1 3.32Å; L84-I135 HydrophobicContact CD2-CG1 3.65Å; L84-I135 HydrophobicContact CG-CD1 3.84Å; L84-I135 HydrophobicContact CG-CG1 3.7Å
85V42.7Very low48.4Very low96 Ų9679.4 Ų79.458%0.58244%0.44SS*.  trans-130.1116.6170.6-176.40000106.1Q87V85-Q87 HydrophobicContact CG1-CG 3.84Å; V85-Q87 PolarHBondContact O-N 2.86Å
86W45Very low48.1Very low47 Ų4786.1 Ų86.118%0.17847%0.469CS..  trans-65.8119.6161-84.5105.2000107.3L75 F77 A133 V151L75-W86 HydrophobicContact CB-CD2 4.46Å; L75-W86 HydrophobicContact CB-CZ2 3.76Å; L75-W86 HydrophobicContact CD1-CH2 4.23Å; L75-W86 HydrophobicContact CD1-CZ2 3.46Å; L75-W86 VanDerWaalsContact CD1-CZ2 3.46Å; L75-W86 HydrophobicContact CG-CZ2 4.25Å; L75-W86 PolarHBondContact O-NE1 3.22Å; F77-W86 AromaticContact CD1-CD1 3.77Å; F77-W86 AromaticContact CD1-NE1 3.52Å; F77-W86 AromaticContact CD2-CD1 2.97Å; F77-W86 HydrophobicContact CD2-CD2 4.35Å; F77-W86 AromaticContact CD2-CE2 3.74Å; F77-W86 AromaticContact CD2-CG 3.92Å; F77-W86 HydrophobicContact CD2-CG 3.92Å; F77-W86 AromaticContact CD2-NE1 2.88Å; F77-W86 AromaticContact CE1-NE1 3.37Å; F77-W86 AromaticContact CE2-CD1 3.45Å; F77-W86 VanDerWaalsContact CE2-CD1 3.45Å; F77-W86 HydrophobicContact CE2-CD2 4.3Å; F77-W86 AromaticContact CE2-CE2 3.32Å; F77-W86 HydrophobicContact CE2-CG 4.33Å; F77-W86 AromaticContact CE2-CZ2 3.71Å; F77-W86 HydrophobicContact CE2-CZ2 3.71Å; F77-W86 AromaticContact CE2-NE1 2.77Å; F77-W86 AromaticContact CG-CD1 3.17Å; F77-W86 HydrophobicContact CG-CG 4.36Å; F77-W86 AromaticContact CG-NE1 3.28Å; F77-W86 VanDerWaalsContact CG-NE1 3.28Å; F77-W86 AromaticContact CZ-CD1 3.98Å; F77-W86 AromaticContact CZ-CE2 3.67Å; F77-W86 AromaticContact CZ-CZ2 3.85Å; F77-W86 HydrophobicContact CZ-CZ2 3.85Å; F77-W86 AromaticContact CZ-NE1 3.02Å; W86-A133 HydrophobicContact CD2-CB 4.03Å; W86-A133 HydrophobicContact CE3-CB 4.08Å; W86-A133 HydrophobicContact CH2-CB 3.76Å; W86-A133 HydrophobicContact CZ2-CB 3.67Å; W86-A133 HydrophobicContact CZ3-CB 3.98Å; W86-V151 HydrophobicContact CH2-CG2 3.71Å; W86-V151 HydrophobicContact CZ3-CG2 3.97Å
87Q44.7Very low48.1Very low89 Ų8981.1 Ų81.142%0.41645%0.449SS..BIsolated β-bridgetrans-108.1135165.6-64.1-177.1-35.500106.4V85 F89 M93V85-Q87 HydrophobicContact CG1-CG 3.84Å; V85-Q87 PolarHBondContact O-N 2.86Å; Q87-F89 HydrophobicContact CB-CD2 4.18Å; Q87-F89 HydrophobicContact CB-CE2 3.61Å; Q87-F89 HydrophobicContact CB-CZ 3.89Å; Q87-F89 WeakPolarHBondContact O-CD2 3.32Å; Q87-F89 WeakPolarHBondContact O-CE2 3.45Å; Q87-F89 PolarHBondContact O-N 3.26Å; Q87-M93 HydrophobicContact CB-SD 4.42Å
88K46.4Very low48.1Very low195 Ų19580 Ų8085%0.84844%0.444SS*.  trans-72.2107.7163.6-170174-177.3174.30105.4S90K88-S90 PolarHBondContact O-N 2.99Å
89F51Low48.6Very low22 Ų2276.5 Ų76.510%0.09642%0.42CS..  trans-78124.5-173-74-106.7000108.2Q87 M93 V94 F132Q87-F89 HydrophobicContact CB-CD2 4.18Å; Q87-F89 HydrophobicContact CB-CE2 3.61Å; Q87-F89 HydrophobicContact CB-CZ 3.89Å; Q87-F89 WeakPolarHBondContact O-CD2 3.32Å; Q87-F89 WeakPolarHBondContact O-CE2 3.45Å; Q87-F89 PolarHBondContact O-N 3.26Å; F89-M93 HydrophobicContact CB-CB 4.11Å; F89-M93 HydrophobicContact CB-SD 4.15Å; F89-M93 HydrophobicContact CD1-CB 3.36Å; F89-M93 HydrophobicContact CD1-CG 3.16Å; F89-M93 HydrophobicContact CD1-SD 3.13Å; F89-M93 WeakPolarHBondContact CD1-SD 3.44Å; F89-M93 HydrophobicContact CD2-SD 4.42Å; F89-M93 HydrophobicContact CE1-CB 4.13Å; F89-M93 HydrophobicContact CE1-CE 4.42Å; F89-M93 HydrophobicContact CE1-CG 3.42Å; F89-M93 VanDerWaalsContact CE1-CG 3.42Å; F89-M93 HydrophobicContact CE1-SD 3.33Å; F89-M93 WeakPolarHBondContact CE1-SD 3.26Å; F89-M93 HydrophobicContact CG-CB 4.15Å; F89-M93 HydrophobicContact CG-CG 4.16Å; F89-M93 HydrophobicContact CG-SD 3.67Å; F89-M93 HydrophobicContact CZ-SD 4.06Å; F89-V94 HydrophobicContact CB-CG2 4.32Å; F89-V94 HydrophobicContact CD1-CG2 3.92Å; F89-V94 HydrophobicContact CG-CG2 4.11Å; F89-F132 HydrophobicContact CD2-CB 3.71Å; F89-F132 VanDerWaalsContact CD2-N 3.33Å; F89-F132 HydrophobicContact CE1-CB 4.47Å; F89-F132 HydrophobicContact CE2-CB 3.61Å; F89-F132 HydrophobicContact CE2-CD1 4.27Å; F89-F132 HydrophobicContact CE2-CG 4.46Å; F89-F132 WeakPolarHBondContact CE2-O 3.46Å; F89-F132 HydrophobicContact CG-CB 4.29Å; F89-F132 HydrophobicContact CZ-CB 4.05Å; F89-F132 AromaticContact CZ-CD1 3.99Å; F89-F132 HydrophobicContact CZ-CD1 3.99Å; F89-F132 HydrophobicContact CZ-CG 4.5Å
90S46.4Very low49.3Very low85 Ų8574.8 Ų74.859%0.59441%0.413SS*.  trans-64.6154157.664.10000108.6K88 G92 M93K88-S90 PolarHBondContact O-N 2.99Å; S90-G92 PolarHBondContact O-N 3.39Å; S90-M93 WeakPolarHBondContact O-CB 3.5Å; S90-M93 PolarHBondContact O-N 3Å
91E47.3Very low50.3Low178 Ų17870.8 Ų70.883%0.83238%0.384SS*.THydrogen-bonded Turntrans-45.6131.7171.6-165.3179.5172.200110.5
92G50.4Low51.2Low34 Ų3463.8 Ų63.835%0.35135%0.347SS..THydrogen-bonded Turntrans88.4-11.9-17900000116.7S90 E95 K96S90-G92 PolarHBondContact O-N 3.39Å; G92-E95 WeakPolarHBondContact O-CB 3.38Å; G92-E95 PolarHBondContact O-N 3.25Å; G92-K96 PolarHBondContact O-N 3.21Å
93M53.2Low52.3Low58 Ų5868.1 Ų68.129%0.28636%0.357SS..Hα-helixtrans-72.6-30.4178.8-174.2-165.6-144.400112.1Q87 F89 S90 K96 S97Q87-M93 HydrophobicContact CB-SD 4.42Å; F89-M93 HydrophobicContact CB-CB 4.11Å; F89-M93 HydrophobicContact CB-SD 4.15Å; F89-M93 HydrophobicContact CD1-CB 3.36Å; F89-M93 HydrophobicContact CD1-CG 3.16Å; F89-M93 HydrophobicContact CD1-SD 3.13Å; F89-M93 WeakPolarHBondContact CD1-SD 3.44Å; F89-M93 HydrophobicContact CD2-SD 4.42Å; F89-M93 HydrophobicContact CE1-CB 4.13Å; F89-M93 HydrophobicContact CE1-CE 4.42Å; F89-M93 HydrophobicContact CE1-CG 3.42Å; F89-M93 VanDerWaalsContact CE1-CG 3.42Å; F89-M93 HydrophobicContact CE1-SD 3.33Å; F89-M93 WeakPolarHBondContact CE1-SD 3.26Å; F89-M93 HydrophobicContact CG-CB 4.15Å; F89-M93 HydrophobicContact CG-CG 4.16Å; F89-M93 HydrophobicContact CG-SD 3.67Å; F89-M93 HydrophobicContact CZ-SD 4.06Å; S90-M93 WeakPolarHBondContact O-CB 3.5Å; S90-M93 PolarHBondContact O-N 3Å; M93-K96 PolarHBondContact O-N 3.29Å; M93-S97 WeakPolarHBondContact O-CB 3.44Å; M93-S97 PolarHBondContact O-N 3.07Å; M93-S97 PolarHBondContact O-OG 3.46Å
94V51.5Low53.2Low8 Ų871.7 Ų71.75%0.04836%0.358CS..Hα-helixtrans-68.2-41.2170.2-172.60000110.7F89 K96 S97 I98 V124 F132F89-V94 HydrophobicContact CB-CG2 4.32Å; F89-V94 HydrophobicContact CD1-CG2 3.92Å; F89-V94 HydrophobicContact CG-CG2 4.11Å; V94-K96 VanDerWaalsContact C-N 3.27Å; V94-K96 PolarHBondContact O-N 3.36Å; V94-S97 PolarHBondContact O-N 2.9Å; V94-I98 HydrophobicContact CG1-CD1 3.73Å; V94-I98 HydrophobicContact CG1-CG1 4.1Å; V94-I98 WeakPolarHBondContact O-CB 3.15Å; V94-I98 VanDerWaalsContact O-CG1 3.32Å; V94-I98 WeakPolarHBondContact O-CG1 3.24Å; V94-I98 PolarHBondContact O-N 3.3Å; V94-V124 HydrophobicContact CB-CG1 3.58Å; V94-V124 HydrophobicContact CG1-CG1 3.36Å; V94-V124 HydrophobicContact CG2-CG1 4.23Å; V94-F132 HydrophobicContact CG1-CD2 4.32Å; V94-F132 HydrophobicContact CG2-CB 4.02Å
95E54.1Low54.1Low63 Ų6371.8 Ų71.829%0.29436%0.36SS..Hα-helixtrans-56.9-43.7171.5177175.4-16700110.3G92 S99 I121 K125G92-E95 WeakPolarHBondContact O-CB 3.38Å; G92-E95 PolarHBondContact O-N 3.25Å; E95-S99 WeakPolarHBondContact O-CA 3.18Å; E95-S99 WeakPolarHBondContact O-CB 3.32Å; E95-S99 PolarHBondContact O-N 2.88Å; E95-S99 PolarHBondContact O-OG 3.37Å; E95-I121 HydrophobicContact CB-CG2 4.28Å; E95-I121 HydrophobicContact CG-CG2 3.92Å; E95-K125 IonicContact OE1-NZ 3.59Å; E95-K125 PolarHBondContact OE1-NZ 3.49Å; E95-K125 WeakPolarHBondContact OE2-CD 3.32Å; E95-K125 WeakPolarHBondContact OE2-CE 3.12Å; E95-K125 IonicContact OE2-NZ 3.91Å; E95-K125 PolarHBondContact OE2-NZ 3.31Å
96K59.8Low55.2Low148 Ų14875.9 Ų75.964%0.64337%0.37SS*.Hα-helixtrans-65.3-43.6175.9-171.3177-178.9178.10112.4G92 M93 V94 S99 T100G92-K96 PolarHBondContact O-N 3.21Å; M93-K96 PolarHBondContact O-N 3.29Å; V94-K96 VanDerWaalsContact C-N 3.27Å; V94-K96 PolarHBondContact O-N 3.36Å; K96-S99 PolarHBondContact O-N 3.43Å; K96-T100 WeakPolarHBondContact O-CB 3.15Å; K96-T100 PolarHBondContact O-N 3.39Å; K96-T100 PolarHBondContact O-OG1 2.99Å
97S57.3Low56.1Low36 Ų3674.3 Ų74.325%0.25237%0.365SS..Hα-helixtrans-65.2-47.3178.6-69.90000111.7M93 V94 T100 L101M93-S97 WeakPolarHBondContact O-CB 3.44Å; M93-S97 PolarHBondContact O-N 3.07Å; M93-S97 PolarHBondContact O-OG 3.46Å; V94-S97 PolarHBondContact O-N 2.9Å; S97-T100 PolarHBondContact O-N 3.29Å; S97-L101 WeakPolarHBondContact O-CB 3.38Å; S97-L101 VanDerWaalsContact O-CG 3.28Å; S97-L101 WeakPolarHBondContact O-CG 3.35Å; S97-L101 PolarHBondContact O-N 3.21Å
98I58.1Low57.1Low2 Ų273.8 Ų73.81%0.0137%0.368CS..Hα-helixtrans-65.4-43.4175.6-59170.4000109.6I61 V94 T100 L101 V102 I117 I121I61-I98 HydrophobicContact CD1-CD1 3.91Å; I61-I98 HydrophobicContact CD1-CG1 4.33Å; V94-I98 HydrophobicContact CG1-CD1 3.73Å; V94-I98 HydrophobicContact CG1-CG1 4.1Å; V94-I98 WeakPolarHBondContact O-CB 3.15Å; V94-I98 VanDerWaalsContact O-CG1 3.32Å; V94-I98 WeakPolarHBondContact O-CG1 3.24Å; V94-I98 PolarHBondContact O-N 3.3Å; I98-T100 VanDerWaalsContact C-N 3.34Å; I98-T100 PolarHBondContact O-N 2.78Å; I98-L101 WeakPolarHBondContact O-CB 3.35Å; I98-L101 PolarHBondContact O-N 3.15Å; I98-V102 HydrophobicContact CG2-CG2 3.96Å; I98-V102 VanDerWaalsContact O-CB 3.23Å; I98-V102 WeakPolarHBondContact O-CB 3.4Å; I98-V102 WeakPolarHBondContact O-CG2 3.43Å; I98-V102 PolarHBondContact O-N 3.47Å; I98-I117 HydrophobicContact CG2-CG2 3.95Å; I98-I121 HydrophobicContact CB-CD1 4.23Å; I98-I121 HydrophobicContact CB-CG1 3.88Å; I98-I121 HydrophobicContact CD1-CG1 3.98Å; I98-I121 HydrophobicContact CG2-CD1 3.59Å; I98-I121 HydrophobicContact CG2-CG1 3.44Å; I98-I121 VanDerWaalsContact CG2-CG1 3.44Å
99S59.7Low57.9Low34 Ų3470.4 Ų70.424%0.23836%0.358CS..Hα-helixtrans-61.6-42177-61.70000111.5E95 K96 V102 E103E95-S99 WeakPolarHBondContact O-CA 3.18Å; E95-S99 WeakPolarHBondContact O-CB 3.32Å; E95-S99 PolarHBondContact O-N 2.88Å; E95-S99 PolarHBondContact O-OG 3.37Å; K96-S99 PolarHBondContact O-N 3.43Å; S99-V102 CarbonylContact O-C 3.46Å; S99-V102 PolarHBondContact O-N 3.01Å; S99-E103 VanDerWaalsContact O-CB 3.28Å; S99-E103 WeakPolarHBondContact O-CB 3.22Å; S99-E103 WeakPolarHBondContact O-CG 3.31Å; S99-E103 PolarHBondContact O-N 2.78Å
100T62.9Low58.5Low47 Ų4775 Ų7529%0.28838%0.38SS..Hα-helixtrans-64-43.9176.5-58.20000111K96 S97 I98 V102 E103 R104K96-T100 WeakPolarHBondContact O-CB 3.15Å; K96-T100 PolarHBondContact O-N 3.39Å; K96-T100 PolarHBondContact O-OG1 2.99Å; S97-T100 PolarHBondContact O-N 3.29Å; I98-T100 VanDerWaalsContact C-N 3.34Å; I98-T100 PolarHBondContact O-N 2.78Å; T100-V102 VanDerWaalsContact C-N 3.35Å; T100-E103 PolarHBondContact O-N 3.22Å; T100-R104 WeakPolarHBondContact O-CB 3.18Å; T100-R104 VanDerWaalsContact O-CG 3.25Å; T100-R104 WeakPolarHBondContact O-CG 3.3Å; T100-R104 PolarHBondContact O-N 2.92Å
101L58.7Low59.5Low35 Ų3574.4 Ų74.418%0.18337%0.368CS..Hα-helixtrans-59.6-48.2173.9-76.7172.7000110.4F46 S97 I98 E103 R104 S105 I146F46-L101 HydrophobicContact CE1-CD2 4.39Å; F46-L101 HydrophobicContact CE2-CB 3.82Å; F46-L101 HydrophobicContact CZ-CB 3.61Å; F46-L101 HydrophobicContact CZ-CD2 3.93Å; F46-L101 HydrophobicContact CZ-CG 4.33Å; F46-L101 WeakPolarHBondContact CZ-O 3.38Å; S97-L101 WeakPolarHBondContact O-CB 3.38Å; S97-L101 VanDerWaalsContact O-CG 3.28Å; S97-L101 WeakPolarHBondContact O-CG 3.35Å; S97-L101 PolarHBondContact O-N 3.21Å; I98-L101 WeakPolarHBondContact O-CB 3.35Å; I98-L101 PolarHBondContact O-N 3.15Å; L101-E103 PolarHBondContact O-N 3.01Å; L101-R104 PolarHBondContact O-N 3.32Å; L101-S105 PolarHBondContact O-N 2.85Å; L101-I146 HydrophobicContact CD1-CG2 4.49Å; L101-I146 HydrophobicContact CD2-CD1 4.2Å
102V60Low60.2Low4 Ų468.5 Ų68.52%0.02434%0.339CS..Hα-helixtrans-66.2-35.4179.7169.60000112.3I98 S99 T100 S105 K112 I117I98-V102 HydrophobicContact CG2-CG2 3.96Å; I98-V102 VanDerWaalsContact O-CB 3.23Å; I98-V102 WeakPolarHBondContact O-CB 3.4Å; I98-V102 WeakPolarHBondContact O-CG2 3.43Å; I98-V102 PolarHBondContact O-N 3.47Å; S99-V102 CarbonylContact O-C 3.46Å; S99-V102 PolarHBondContact O-N 3.01Å; T100-V102 VanDerWaalsContact C-N 3.35Å; V102-S105 PolarHBondContact O-N 2.88Å; V102-S105 PolarHBondContact O-OG 2.79Å; V102-K112 HydrophobicContact CG1-CD 3.41Å; V102-K112 VanDerWaalsContact CG1-CD 3.41Å; V102-K112 HydrophobicContact CG1-CG 3.63Å; V102-I117 HydrophobicContact CG2-CD1 4.48Å; V102-I117 HydrophobicContact CG2-CG2 3.56Å
103E64.4Low60.5Low131 Ų13173.7 Ų73.761%0.61236%0.356SS*.Hα-helixtrans-68.6-42.7174.9-78.3168.4-173.100111.1S99 T100 L101 S105 K106S99-E103 VanDerWaalsContact O-CB 3.28Å; S99-E103 WeakPolarHBondContact O-CB 3.22Å; S99-E103 WeakPolarHBondContact O-CG 3.31Å; S99-E103 PolarHBondContact O-N 2.78Å; T100-E103 PolarHBondContact O-N 3.22Å; L101-E103 PolarHBondContact O-N 3.01Å; E103-S105 PolarHBondContact O-N 2.78Å; E103-K106 PolarHBondContact O-N 3.44Å; E103-K106 VanDerWaalsContact O-N 3.07Å
104R61.3Low61Low181 Ų18178.6 Ų78.668%0.68338%0.376SS*.Hα-helixtrans-60.2-34174.5-75.1174.9-178.5-170.20.4112.6T100 L101 K106T100-R104 WeakPolarHBondContact O-CB 3.18Å; T100-R104 VanDerWaalsContact O-CG 3.25Å; T100-R104 WeakPolarHBondContact O-CG 3.3Å; T100-R104 PolarHBondContact O-N 2.92Å; L101-R104 PolarHBondContact O-N 3.32Å; R104-K106 PolarHBondContact O-N 3.28Å; R104-K106 VanDerWaalsContact O-N 3.16Å
105S60.7Low61.5Low14 Ų1482 Ų8210%0.09839%0.388CS..THydrogen-bonded Turntrans-67.9-9.2177.777.40000114.7P47 L101 V102 E103 M107P47-S105 WeakPolarHBondContact O-CA 3.36Å; P47-S105 WeakPolarHBondContact O-CB 3.3Å; L101-S105 PolarHBondContact O-N 2.85Å; V102-S105 PolarHBondContact O-N 2.88Å; V102-S105 PolarHBondContact O-OG 2.79Å; E103-S105 PolarHBondContact O-N 2.78Å; S105-M107 PolarHBondContact O-N 2.64Å; S105-M107 WeakPolarHBondContact OG-CG 3.22Å
106K65.9Low61.9Low183 Ų18380.7 Ų80.780%0.79639%0.392SS*.THydrogen-bonded Turntrans53.221.3-175-60.1179.9-1781730114E103 R104E103-K106 PolarHBondContact O-N 3.44Å; E103-K106 VanDerWaalsContact O-N 3.07Å; R104-K106 PolarHBondContact O-N 3.28Å; R104-K106 VanDerWaalsContact O-N 3.16Å
107M63.8Low62.1Low14 Ų1473.8 Ų73.87%0.06936%0.362CS..  trans-59.6137.7177.5-78.9-179.6-156.600112P47 S105 E111 K112 I117P47-M107 HydrophobicContact CG-CE 3.13Å; P47-M107 HydrophobicContact CG-CG 3.65Å; P47-M107 HydrophobicContact CG-SD 4.21Å; S105-M107 PolarHBondContact O-N 2.64Å; S105-M107 WeakPolarHBondContact OG-CG 3.22Å; M107-E111 HydrophobicContact CB-CB 4.18Å; M107-E111 HydrophobicContact CG-CB 4.15Å; M107-E111 HydrophobicContact SD-CB 4.46Å; M107-K112 HydrophobicContact CB-CG 3.91Å; M107-K112 VanDerWaalsContact O-CE 3.28Å; M107-K112 WeakPolarHBondContact O-CE 3.08Å; M107-K112 HydrophobicContact SD-CG 4.01Å; M107-I117 HydrophobicContact CE-CD1 3.5Å; M107-I117 VanDerWaalsContact CE-CD1 3.5Å; M107-I117 HydrophobicContact SD-CD1 3.73Å
108T66.8Low62.4Low77 Ų7779.8 Ų79.847%0.47238%0.379SS..  trans-64.5157.7163.164.60000111.1E110 E111 K112T108-E110 PolarHBondContact O-N 3.08Å; T108-E111 WeakPolarHBondContact CB-OE2 3.1Å; T108-E111 PolarHBondContact N-OE2 3.1Å; T108-E111 PolarHBondContact O-N 3.37Å; T108-E111 VanDerWaalsContact OG1-CG 3.23Å; T108-E111 WeakPolarHBondContact OG1-CG 3.45Å; T108-E111 PolarHBondContact OG1-N 3.22Å; T108-E111 PolarHBondContact OG1-OE2 3.1Å; T108-K112 WeakPolarHBondContact O-CG 3.23Å; T108-K112 PolarHBondContact O-N 3.4Å; T108-K112 VanDerWaalsContact O-N 3.1Å
109L63.6Low62.6Low124 Ų12481.5 Ų81.565%0.64940%0.397SS*.Hα-helixtrans-58.7-35177.3-174.665000112.3K112 M113L109-K112 PolarHBondContact O-N 3.31Å; L109-M113 PolarHBondContact O-N 3.18Å; L109-M113 VanDerWaalsContact O-N 3.1Å
110E63.2Low62.7Low119 Ų11980 Ų8056%0.55639%0.387SS*.Hα-helixtrans-65-42.7177.1-168.1-174.6158.100111.6T108 M113 K114T108-E110 PolarHBondContact O-N 3.08Å; E110-M113 PolarHBondContact O-N 2.79Å; E110-K114 HydrophobicContact CG-CD 4.25Å; E110-K114 WeakPolarHBondContact O-CB 3.48Å; E110-K114 PolarHBondContact O-N 2.83Å; E110-K114 WeakPolarHBondContact OE1-CE 3.5Å; E110-K114 IonicContact OE1-NZ 3.36Å; E110-K114 PolarHBondContact OE1-NZ 3.23Å
111E66Low62.6Low72 Ų7279 Ų7934%0.33638%0.379SS..Hα-helixtrans-65.1-39.5176.1-71.8167.8126.200112M107 T108 M113 R115M107-E111 HydrophobicContact CB-CB 4.18Å; M107-E111 HydrophobicContact CG-CB 4.15Å; M107-E111 HydrophobicContact SD-CB 4.46Å; T108-E111 WeakPolarHBondContact CB-OE2 3.1Å; T108-E111 PolarHBondContact N-OE2 3.1Å; T108-E111 PolarHBondContact O-N 3.37Å; T108-E111 VanDerWaalsContact OG1-CG 3.23Å; T108-E111 WeakPolarHBondContact OG1-CG 3.45Å; T108-E111 PolarHBondContact OG1-N 3.22Å; T108-E111 PolarHBondContact OG1-OE2 3.1Å; E111-M113 VanDerWaalsContact C-N 3.26Å; E111-M113 PolarHBondContact O-N 3.27Å; E111-R115 VanDerWaalsContact O-CB 3.31Å; E111-R115 WeakPolarHBondContact O-CB 3.32Å; E111-R115 WeakPolarHBondContact O-CG 3.33Å; E111-R115 PolarHBondContact O-N 3.39Å; E111-R115 VanDerWaalsContact O-N 3.08Å
112K62.3Low62.7Low55 Ų5585.3 Ų85.324%0.23940%0.401CS..Hα-helixtrans-59.5-39.3174.2-64.4176.6-166.9-163.70111.6V102 M107 T108 L109 I117V102-K112 HydrophobicContact CG1-CD 3.41Å; V102-K112 VanDerWaalsContact CG1-CD 3.41Å; V102-K112 HydrophobicContact CG1-CG 3.63Å; M107-K112 HydrophobicContact CB-CG 3.91Å; M107-K112 VanDerWaalsContact O-CE 3.28Å; M107-K112 WeakPolarHBondContact O-CE 3.08Å; M107-K112 HydrophobicContact SD-CG 4.01Å; T108-K112 WeakPolarHBondContact O-CG 3.23Å; T108-K112 PolarHBondContact O-N 3.4Å; T108-K112 VanDerWaalsContact O-N 3.1Å; L109-K112 PolarHBondContact O-N 3.31Å; K112-I117 PolarHBondContact O-N 3.44Å
113M57.9Low62.8Low143 Ų14386.5 Ų86.570%0.70441%0.408SS*.Hα-helixtrans-75-49.2-179.3-168.2169.2-177.600111.8L109 E110 E111 R115 G116L109-M113 PolarHBondContact O-N 3.18Å; L109-M113 VanDerWaalsContact O-N 3.1Å; E110-M113 PolarHBondContact O-N 2.79Å; E111-M113 VanDerWaalsContact C-N 3.26Å; E111-M113 PolarHBondContact O-N 3.27Å; M113-R115 PolarHBondContact O-N 3.43Å; M113-G116 PolarHBondContact O-N 2.65Å
114K62.5Low62.4Low161 Ų16180.8 Ų80.870%0.738%0.382SS*.Hα-helixtrans-57.7-33.6178.1-81.6178.1169.6168.30112.8E110 G116E110-K114 HydrophobicContact CG-CD 4.25Å; E110-K114 WeakPolarHBondContact O-CB 3.48Å; E110-K114 PolarHBondContact O-N 2.83Å; E110-K114 WeakPolarHBondContact OE1-CE 3.5Å; E110-K114 IonicContact OE1-NZ 3.36Å; E110-K114 PolarHBondContact OE1-NZ 3.23Å; K114-G116 VanDerWaalsContact C-N 3.31Å
115R63Low62.2Low78 Ų7876.8 Ų76.829%0.29437%0.37SS..THydrogen-bonded Turntrans-86.50.9-179.2-64.2176.7-177.9-151.26.9113.4F42 F45 E111 M113 I117F42-R115 HydrophobicContact CE2-CB 4.36Å; F42-R115 WeakPolarHBondContact CE2-O 3.48Å; F45-R115 PolarHBondContact O-NH1 3.27Å; F45-R115 VanDerWaalsContact O-NH1 3.09Å; E111-R115 VanDerWaalsContact O-CB 3.31Å; E111-R115 WeakPolarHBondContact O-CB 3.32Å; E111-R115 WeakPolarHBondContact O-CG 3.33Å; E111-R115 PolarHBondContact O-N 3.39Å; E111-R115 VanDerWaalsContact O-N 3.08Å; M113-R115 PolarHBondContact O-N 3.43Å; R115-I117 HydrophobicContact CB-CD1 3.99Å; R115-I117 HydrophobicContact CB-CG1 4.05Å; R115-I117 PolarHBondContact O-N 3.17Å; R115-I117 VanDerWaalsContact O-N 3.16Å
116G62Low62.3Low37 Ų3780.3 Ų80.338%0.38139%0.388SS..THydrogen-bonded Turntrans70.77177.800000114.7M113 K114 R118 G119 A120M113-G116 PolarHBondContact O-N 2.65Å; K114-G116 VanDerWaalsContact C-N 3.31Å; G116-R118 VanDerWaalsContact C-N 3.3Å; G116-R118 PolarHBondContact O-N 2.83Å; G116-G119 WeakPolarHBondContact O-CA 3.41Å; G116-G119 PolarHBondContact O-N 2.85Å; G116-A120 PolarHBondContact O-N 2.74Å
117I63.9Low62Low2 Ų275.6 Ų75.61%0.0137%0.368CS..Hα-helixtrans-64.4-38.1-176-63.3168.6000110.8F42 I98 V102 M107 K112 R115 G119 A120 I121F42-I117 HydrophobicContact CD2-CG1 3.97Å; F42-I117 HydrophobicContact CE2-CD1 4.27Å; F42-I117 HydrophobicContact CE2-CG1 3.6Å; F42-I117 HydrophobicContact CZ-CD1 4.4Å; F42-I117 HydrophobicContact CZ-CG1 4.16Å; I98-I117 HydrophobicContact CG2-CG2 3.95Å; V102-I117 HydrophobicContact CG2-CD1 4.48Å; V102-I117 HydrophobicContact CG2-CG2 3.56Å; M107-I117 HydrophobicContact CE-CD1 3.5Å; M107-I117 VanDerWaalsContact CE-CD1 3.5Å; M107-I117 HydrophobicContact SD-CD1 3.73Å; K112-I117 PolarHBondContact O-N 3.44Å; R115-I117 HydrophobicContact CB-CD1 3.99Å; R115-I117 HydrophobicContact CB-CG1 4.05Å; R115-I117 PolarHBondContact O-N 3.17Å; R115-I117 VanDerWaalsContact O-N 3.16Å; I117-G119 VanDerWaalsContact C-N 3.27Å; I117-G119 PolarHBondContact O-N 3.31Å; I117-A120 PolarHBondContact O-N 3.35Å; I117-I121 HydrophobicContact CG2-CD1 4.02Å; I117-I121 HydrophobicContact CG2-CG1 4.4Å; I117-I121 VanDerWaalsContact O-CG1 3.28Å; I117-I121 WeakPolarHBondContact O-CG1 3.13Å; I117-I121 PolarHBondContact O-N 2.76Å
118R63Low61.6Low163 Ų16377.4 Ų77.462%0.61539%0.391SS*.Hα-helixtrans-62.2-36.2173.8-168.8178.1-179.1163.31.1112.1G116 I121 W122G116-R118 VanDerWaalsContact C-N 3.3Å; G116-R118 PolarHBondContact O-N 2.83Å; R118-I121 PolarHBondContact O-N 2.75Å; R118-W122 VanDerWaalsContact O-CB 3.3Å; R118-W122 WeakPolarHBondContact O-CB 3.43Å; R118-W122 PolarHBondContact O-N 3.21Å
119G63.5Low61.1Low38 Ų3874.8 Ų74.839%0.39237%0.374SS..Hα-helixtrans-66.5-43.2175.500000111.8G116 I117 W122 T123G116-G119 WeakPolarHBondContact O-CA 3.41Å; G116-G119 PolarHBondContact O-N 2.85Å; I117-G119 VanDerWaalsContact C-N 3.27Å; I117-G119 PolarHBondContact O-N 3.31Å; G119-W122 PolarHBondContact O-N 3.28Å; G119-T123 WeakPolarHBondContact O-CB 3.31Å; G119-T123 PolarHBondContact O-N 3.04Å; G119-T123 PolarHBondContact O-OG1 2.57Å
120A61.9Low60.4Low3 Ų370.3 Ų70.33%0.02535%0.353CS..Hα-helixtrans-61.7-46.4173.700000111.7H41 F42 I61 G116 I117 W122 T123 V124H41-A120 HydrophobicContact CB-CB 4.17Å; F42-A120 HydrophobicContact CB-CB 4.28Å; I61-A120 HydrophobicContact CD1-CB 4.42Å; G116-A120 PolarHBondContact O-N 2.74Å; I117-A120 PolarHBondContact O-N 3.35Å; A120-W122 VanDerWaalsContact C-N 3.34Å; A120-W122 PolarHBondContact O-N 2.84Å; A120-T123 PolarHBondContact O-N 2.78Å; A120-V124 WeakPolarHBondContact O-CB 3.07Å; A120-V124 WeakPolarHBondContact O-CG2 3.46Å; A120-V124 PolarHBondContact O-N 2.89Å
121I59.7Low59.7Low25 Ų2565 Ų6513%0.12833%0.33CS..Hα-helixtrans-59.1-45.4175.4-65.9167.5000111E95 I98 I117 R118 V124 K125E95-I121 HydrophobicContact CB-CG2 4.28Å; E95-I121 HydrophobicContact CG-CG2 3.92Å; I98-I121 HydrophobicContact CB-CD1 4.23Å; I98-I121 HydrophobicContact CB-CG1 3.88Å; I98-I121 HydrophobicContact CD1-CG1 3.98Å; I98-I121 HydrophobicContact CG2-CD1 3.59Å; I98-I121 HydrophobicContact CG2-CG1 3.44Å; I98-I121 VanDerWaalsContact CG2-CG1 3.44Å; I117-I121 HydrophobicContact CG2-CD1 4.02Å; I117-I121 HydrophobicContact CG2-CG1 4.4Å; I117-I121 VanDerWaalsContact O-CG1 3.28Å; I117-I121 WeakPolarHBondContact O-CG1 3.13Å; I117-I121 PolarHBondContact O-N 2.76Å; R118-I121 PolarHBondContact O-N 2.75Å; I121-V124 PolarHBondContact O-N 3.44Å; I121-K125 WeakPolarHBondContact O-CB 3.49Å; I121-K125 PolarHBondContact O-N 3.05Å
122W60.6Low59Low167 Ų16762.4 Ų62.463%0.63332%0.318SS*.Hα-helixtrans-63.6-43.1179.7-177.388.9000112.1R118 G119 A120 V124 K125 N126R118-W122 VanDerWaalsContact O-CB 3.3Å; R118-W122 WeakPolarHBondContact O-CB 3.43Å; R118-W122 PolarHBondContact O-N 3.21Å; G119-W122 PolarHBondContact O-N 3.28Å; A120-W122 VanDerWaalsContact C-N 3.34Å; A120-W122 PolarHBondContact O-N 2.84Å; W122-V124 VanDerWaalsContact C-N 3.34Å; W122-V124 PolarHBondContact O-N 3.26Å; W122-K125 PolarHBondContact O-N 3.09Å; W122-N126 WeakPolarHBondContact CZ2-ND2 3.3Å; W122-N126 PolarHBondContact NE1-ND2 2.96Å; W122-N126 VanDerWaalsContact NE1-ND2 3.15Å; W122-N126 PolarHBondContact O-N 3.15Å; W122-N126 VanDerWaalsContact O-N 3.11Å; W122-N126 PolarHBondContact O-ND2 2.91Å
123T62.2Low58.4Low30 Ų3059.9 Ų59.918%0.18431%0.307CS..Hα-helixtrans-62.5-45.4178.2-55.30000110.2H41 G119 A120 K125 N126 Q127H41-T123 WeakPolarHBondContact CE1-CG2 3.29Å; G119-T123 WeakPolarHBondContact O-CB 3.31Å; G119-T123 PolarHBondContact O-N 3.04Å; G119-T123 PolarHBondContact O-OG1 2.57Å; A120-T123 PolarHBondContact O-N 2.78Å; T123-K125 PolarHBondContact O-N 2.78Å; T123-N126 PolarHBondContact O-N 2.8Å; T123-Q127 HydrophobicContact CG2-CG 4.21Å; T123-Q127 VanDerWaalsContact O-CB 3.25Å; T123-Q127 WeakPolarHBondContact O-CB 3.35Å; T123-Q127 WeakPolarHBondContact O-CG 3.12Å; T123-Q127 PolarHBondContact O-N 3.04Å; T123-Q127 VanDerWaalsContact O-N 3.13Å
124V57.2Low58.1Low10 Ų1054.4 Ų54.46%0.06129%0.288CS..Hα-helixtrans-61.7-44.3177164.40000111.9V94 A120 I121 W122 N126 I129V94-V124 HydrophobicContact CB-CG1 3.58Å; V94-V124 HydrophobicContact CG1-CG1 3.36Å; V94-V124 HydrophobicContact CG2-CG1 4.23Å; A120-V124 WeakPolarHBondContact O-CB 3.07Å; A120-V124 WeakPolarHBondContact O-CG2 3.46Å; A120-V124 PolarHBondContact O-N 2.89Å; I121-V124 PolarHBondContact O-N 3.44Å; W122-V124 VanDerWaalsContact C-N 3.34Å; W122-V124 PolarHBondContact O-N 3.26Å; V124-N126 VanDerWaalsContact C-N 3.27Å; V124-N126 PolarHBondContact O-N 3.46Å; V124-I129 VanDerWaalsContact CA-CD1 3.49Å; V124-I129 HydrophobicContact CB-CD1 3.73Å; V124-I129 HydrophobicContact CG1-CD1 3.68Å; V124-I129 HydrophobicContact CG2-CD1 3.62Å
125K57Low57.6Low97 Ų9746.8 Ų46.842%0.42225%0.254SS..Hα-helixtrans-61.7-35.6-179.6-173.6173.7-174145.40112.3E95 I121 W122 T123E95-K125 IonicContact OE1-NZ 3.59Å; E95-K125 PolarHBondContact OE1-NZ 3.49Å; E95-K125 WeakPolarHBondContact OE2-CD 3.32Å; E95-K125 WeakPolarHBondContact OE2-CE 3.12Å; E95-K125 IonicContact OE2-NZ 3.91Å; E95-K125 PolarHBondContact OE2-NZ 3.31Å; I121-K125 WeakPolarHBondContact O-CB 3.49Å; I121-K125 PolarHBondContact O-N 3.05Å; W122-K125 PolarHBondContact O-N 3.09Å; T123-K125 PolarHBondContact O-N 2.78Å
126N62Low56.9Low89 Ų8946.2 Ų46.248%0.47626%0.257SS..Hα-helixtrans-99.1-5.9-171.7-64.6-15.8000114.5W122 T123 V124W122-N126 WeakPolarHBondContact CZ2-ND2 3.3Å; W122-N126 PolarHBondContact NE1-ND2 2.96Å; W122-N126 VanDerWaalsContact NE1-ND2 3.15Å; W122-N126 PolarHBondContact O-N 3.15Å; W122-N126 VanDerWaalsContact O-N 3.11Å; W122-N126 PolarHBondContact O-ND2 2.91Å; T123-N126 PolarHBondContact O-N 2.8Å; V124-N126 VanDerWaalsContact C-N 3.27Å; V124-N126 PolarHBondContact O-N 3.46Å
127Q60.6Low56.1Low83 Ų8344.7 Ų44.739%0.38824%0.24SC..THydrogen-bonded Turntrans-102.99.5-173.5-73.7-173.7-2.700115.2E63 T123 I129 T152E63-Q127 PolarHBondContact OE2-OE1 2.91Å; T123-Q127 HydrophobicContact CG2-CG 4.21Å; T123-Q127 VanDerWaalsContact O-CB 3.25Å; T123-Q127 WeakPolarHBondContact O-CB 3.35Å; T123-Q127 WeakPolarHBondContact O-CG 3.12Å; T123-Q127 PolarHBondContact O-N 3.04Å; T123-Q127 VanDerWaalsContact O-N 3.13Å; Q127-I129 VanDerWaalsContact C-N 3.33Å; Q127-I129 PolarHBondContact O-N 3.42Å; Q127-T152 WeakPolarHBondContact O-CG2 3.14Å
128G55Low55.3Low53 Ų5352.8 Ų52.855%0.54628%0.278SS..THydrogen-bonded Turntrans67.830.7173.200000114.2S130G128-S130 PolarHBondContact O-N 3.38Å
129I56.3Low54.2Low21 Ų2148.7 Ų48.711%0.10827%0.268CS..EExtended strand (participates in β ladder)trans-62123.7177.8-67.9167.1000109.9V124 Q127 G131 A150 T152V124-I129 VanDerWaalsContact CA-CD1 3.49Å; V124-I129 HydrophobicContact CB-CD1 3.73Å; V124-I129 HydrophobicContact CG1-CD1 3.68Å; V124-I129 HydrophobicContact CG2-CD1 3.62Å; Q127-I129 VanDerWaalsContact C-N 3.33Å; Q127-I129 PolarHBondContact O-N 3.42Å; I129-G131 WeakPolarHBondContact CG2-O 3.41Å; I129-A150 HydrophobicContact CD1-CB 3.88Å; I129-A150 HydrophobicContact CG1-CB 4.35Å; I129-A150 HydrophobicContact CG2-CB 3.66Å; I129-T152 WeakPolarHBondContact CG1-OG1 2.82Å
130S49.5Very low52.9Low31 Ų3152.6 Ų52.622%0.21728%0.279CS..EExtended strand (participates in β ladder)trans-103.4-8.5-171.452.60000114.4G128 V151 L153G128-S130 PolarHBondContact O-N 3.38Å; S130-V151 PolarHBondContact N-O 2.77Å; S130-V151 PolarHBondContact OG-O 2.74Å; S130-V151 VanDerWaalsContact OG-O 3.1Å; S130-L153 WeakPolarHBondContact OG-CB 3.47Å; S130-L153 WeakPolarHBondContact OG-CD1 3.49Å; S130-L153 WeakPolarHBondContact OG-CG 3.28Å; S130-L153 PolarHBondContact OG-N 2.93Å
131G47.2Very low51.7Low7 Ų757.6 Ų57.67%0.07231%0.314CS..EExtended strand (participates in β ladder)trans-155.4153.6177.900000113I129 A150 V151I129-G131 WeakPolarHBondContact CG2-O 3.41Å; G131-A150 CarbonylContact O-C 3.57Å; G131-A150 WeakPolarHBondContact O-CA 3.23Å; G131-V151 PolarHBondContact N-O 3.22Å; G131-V151 PolarHBondContact O-N 3.48Å
132F51.3Low51Low18 Ų1861.8 Ų61.88%0.07933%0.333CS..EExtended strand (participates in β ladder)trans-143138.4171.9176-87.8000111.8F89 V94 I149 A150F89-F132 HydrophobicContact CD2-CB 3.71Å; F89-F132 VanDerWaalsContact CD2-N 3.33Å; F89-F132 HydrophobicContact CE1-CB 4.47Å; F89-F132 HydrophobicContact CE2-CB 3.61Å; F89-F132 HydrophobicContact CE2-CD1 4.27Å; F89-F132 HydrophobicContact CE2-CG 4.46Å; F89-F132 WeakPolarHBondContact CE2-O 3.46Å; F89-F132 HydrophobicContact CG-CB 4.29Å; F89-F132 HydrophobicContact CZ-CB 4.05Å; F89-F132 AromaticContact CZ-CD1 3.99Å; F89-F132 HydrophobicContact CZ-CD1 3.99Å; F89-F132 HydrophobicContact CZ-CG 4.5Å; V94-F132 HydrophobicContact CG1-CD2 4.32Å; V94-F132 HydrophobicContact CG2-CB 4.02Å; F132-I149 CarbonylContact C-O 3.53Å; F132-I149 WeakPolarHBondContact CA-O 3.24Å; F132-I149 WeakPolarHBondContact CD2-O 3.46Å; F132-I149 WeakPolarHBondContact CG-O 3.38Å; F132-A150 HydrophobicContact CD2-CB 4.41Å
133A51.2Low49.9Very low1 Ų154.2 Ų54.21%0.00831%0.305CS..EExtended strand (participates in β ladder)trans-122.5112.6170.900000109.6F77 W86 I149F77-A133 HydrophobicContact CE2-CB 4Å; W86-A133 HydrophobicContact CD2-CB 4.03Å; W86-A133 HydrophobicContact CE3-CB 4.08Å; W86-A133 HydrophobicContact CH2-CB 3.76Å; W86-A133 HydrophobicContact CZ2-CB 3.67Å; W86-A133 HydrophobicContact CZ3-CB 3.98Å; A133-I149 HydrophobicContact CB-CB 4.41Å; A133-I149 PolarHBondContact N-O 2.85Å; A133-I149 PolarHBondContact O-N 3.02Å
134G49.9Very low49.3Very low29 Ų2954.4 Ų54.430%0.29931%0.306SS..EExtended strand (participates in β ladder)trans-89.1129.517200000110.9T147G134-T147 CarbonylContact C-O 3.52Å; G134-T147 WeakPolarHBondContact CA-O 3.2Å
135I52.6Low48.9Very low1 Ų154.2 Ų54.21%0.00531%0.305CS..EExtended strand (participates in β ladder)trans-126.9126.8173.7-59.3-162.9000109.9L10 I13 L84 I146 T147L10-I135 HydrophobicContact CB-CD1 3.57Å; L10-I135 HydrophobicContact CD1-CD1 3.06Å; L10-I135 HydrophobicContact CD1-CG1 4.03Å; L10-I135 HydrophobicContact CD2-CB 4.2Å; L10-I135 HydrophobicContact CD2-CD1 3.8Å; L10-I135 HydrophobicContact CD2-CG1 4.09Å; L10-I135 HydrophobicContact CG-CD1 3.57Å; L10-I135 HydrophobicContact CG-CG1 4.4Å; I13-I135 HydrophobicContact CD1-CD1 4.31Å; L84-I135 HydrophobicContact CD1-CB 4.33Å; L84-I135 HydrophobicContact CD1-CD1 3.72Å; L84-I135 HydrophobicContact CD1-CG1 3.73Å; L84-I135 HydrophobicContact CD1-CG2 4.06Å; L84-I135 HydrophobicContact CD2-CD1 3.32Å; L84-I135 HydrophobicContact CD2-CG1 3.65Å; L84-I135 HydrophobicContact CG-CD1 3.84Å; L84-I135 HydrophobicContact CG-CG1 3.7Å; I135-I146 CarbonylContact O-C 3.54Å; I135-I146 WeakPolarHBondContact O-CA 3.22Å; I135-T147 PolarHBondContact N-O 2.75Å; I135-T147 PolarHBondContact O-N 3.11Å
136L48.4Very low48.8Very low65 Ų6550.3 Ų50.334%0.3429%0.289SS..EExtended strand (participates in β ladder)trans-82.5112.7160.4-77.8157.2000108.2T83 V144 I146T83-L136 HydrophobicContact CG2-CD1 4.36Å; L136-V144 HydrophobicContact CD2-CG1 3.73Å; L136-I146 HydrophobicContact CD2-CD1 4.22Å; L136-I146 HydrophobicContact CD2-CG1 3.49Å; L136-I146 VanDerWaalsContact CD2-CG1 3.49Å; L136-I146 HydrophobicContact CG-CG1 4.38Å
137S45.2Very low48.4Very low5 Ų546.1 Ų46.14%0.03527%0.266CS..EExtended strand (participates in β ladder)trans-121.4122.4171.758.70000109.9P7 L139 T145P7-S137 WeakPolarHBondContact CB-OG 3.35Å; P7-S137 WeakPolarHBondContact CG-OG 3.35Å; S137-L139 PolarHBondContact O-N 2.75Å; S137-T145 PolarHBondContact N-O 2.71Å; S137-T145 WeakPolarHBondContact O-CA 3.21Å; S137-T145 PolarHBondContact O-N 3.09Å; S137-T145 PolarHBondContact OG-O 2.65Å
138E46.4Very low48.2Very low173 Ų17342.1 Ų42.181%0.80825%0.248SC*.EExtended strand (participates in β ladder)trans-66.1116.3161.7-69.2168.6-161.700107.5V144E138-V144 HydrophobicContact CG-CG2 4.28Å
139L40.6Very low48.3Very low77 Ų7739.7 Ų39.740%0.40322%0.222SC..EExtended strand (participates in β ladder)trans-106.4-26.2-170.5-138.7137.8000111.4P7 S137 S143 T145P7-L139 HydrophobicContact CB-CD1 3.8Å; P7-L139 HydrophobicContact CG-CD1 3.83Å; S137-L139 PolarHBondContact O-N 2.75Å; L139-S143 PolarHBondContact N-O 2.82Å; L139-T145 WeakPolarHBondContact CB-OG1 3.46Å; L139-T145 HydrophobicContact CD1-CG2 4.07Å; L139-T145 WeakPolarHBondContact CD1-OG1 3.23Å
140L35.7Very low48.3Very low120 Ų12038.7 Ų38.763%0.62822%0.217SC*.EExtended strand (participates in β ladder)trans-144.6161175.7-61.9170.8000108.9H142 S143L140-H142 PolarHBondContact O-N 3.17Å; L140-S143 PolarHBondContact O-N 2.98Å
141S38Very low48.5Very low107 Ų10737.3 Ų37.375%0.74821%0.207SC*.THydrogen-bonded Turntrans-53.3-17.3-177.4610000114.5
142H43.7Very low48.8Very low114 Ų11437.6 Ų37.653%0.52821%0.208SC..THydrogen-bonded Turntrans-131.617.7179-37.4124.4000114N54 A55 W56 L140N54-H142 WeakPolarHBondContact O-CB 3.22Å; A55-H142 CarbonylContact C-O 3.54Å; A55-H142 WeakPolarHBondContact CA-O 3.4Å; A55-H142 HydrophobicContact CB-CB 4.11Å; A55-H142 WeakPolarHBondContact CB-O 3.25Å; W56-H142 PolarHBondContact N-O 3.13Å; L140-H142 PolarHBondContact O-N 3.17Å
143S37.8Very low48.6Very low7 Ų739.6 Ų39.65%0.04922%0.219CC..EExtended strand (participates in β ladder)trans-139.3135.1173.571.60000114.3W56 L139 L140W56-S143 VanDerWaalsContact O-CA 3.22Å; W56-S143 WeakPolarHBondContact O-CA 3.29Å; W56-S143 VanDerWaalsContact O-CB 3.31Å; W56-S143 WeakPolarHBondContact O-CB 3.44Å; L139-S143 PolarHBondContact N-O 2.82Å; L140-S143 PolarHBondContact O-N 2.98Å
144V49Very low48.2Very low35 Ų3546 Ų4621%0.21225%0.248CC..EExtended strand (participates in β ladder)trans-99.8121172.4-179.30000107.5W56 T57 E58 L136 E138W56-V144 PolarHBondContact O-N 2.91Å; W56-V144 VanDerWaalsContact O-N 3.13Å; T57-V144 CarbonylContact C-O 3.46Å; T57-V144 WeakPolarHBondContact CA-O 3.28Å; T57-V144 WeakPolarHBondContact CG2-O 3.28Å; E58-V144 PolarHBondContact N-O 2.74Å; L136-V144 HydrophobicContact CD2-CG1 3.73Å; E138-V144 HydrophobicContact CG-CG2 4.28Å
145T49.9Very low47.6Very low6 Ų649 Ų494%0.03727%0.27CS..EExtended strand (participates in β ladder)trans-98.7122.4172.3-55.40000109.9E58 S137 L139 T147E58-T145 HydrophobicContact CB-CG2 4.43Å; E58-T145 CarbonylContact O-C 3.32Å; E58-T145 VanDerWaalsContact O-CA 3.3Å; E58-T145 WeakPolarHBondContact O-CA 3.2Å; S137-T145 PolarHBondContact N-O 2.71Å; S137-T145 WeakPolarHBondContact O-CA 3.21Å; S137-T145 PolarHBondContact O-N 3.09Å; S137-T145 PolarHBondContact OG-O 2.65Å; L139-T145 WeakPolarHBondContact CB-OG1 3.46Å; L139-T145 HydrophobicContact CD1-CG2 4.07Å; L139-T145 WeakPolarHBondContact CD1-OG1 3.23Å; T145-T147 WeakPolarHBondContact CG2-OG1 3.28Å
146I54.2Low46.6Very low15 Ų1556.9 Ų56.98%0.07731%0.311CS..EExtended strand (participates in β ladder)trans-86.4109.3162.7-60.5170.6000106.5F46 T57 E58 L59 M60 L101 I135 L136F46-I146 HydrophobicContact CD1-CD1 3.84Å; F46-I146 HydrophobicContact CE1-CD1 3.8Å; T57-I146 HydrophobicContact CG2-CD1 3.68Å; T57-I146 HydrophobicContact CG2-CG1 3.83Å; E58-I146 PolarHBondContact O-N 3.16Å; L59-I146 CarbonylContact C-O 3.47Å; L59-I146 VanDerWaalsContact CA-O 3.3Å; L59-I146 WeakPolarHBondContact CA-O 3.27Å; L59-I146 HydrophobicContact CD1-CB 4.07Å; L59-I146 HydrophobicContact CD1-CG2 3.77Å; L59-I146 WeakPolarHBondContact CD1-O 3.03Å; M60-I146 PolarHBondContact N-O 3.48Å; L101-I146 HydrophobicContact CD1-CG2 4.49Å; L101-I146 HydrophobicContact CD2-CD1 4.2Å; I135-I146 CarbonylContact O-C 3.54Å; I135-I146 WeakPolarHBondContact O-CA 3.22Å; L136-I146 HydrophobicContact CD2-CD1 4.22Å; L136-I146 HydrophobicContact CD2-CG1 3.49Å; L136-I146 VanDerWaalsContact CD2-CG1 3.49Å; L136-I146 HydrophobicContact CG-CG1 4.38Å
147T54.7Low45.6Very low0 Ų056.4 Ų56.40%032%0.322CS..EExtended strand (participates in β ladder)trans-103.3116.4172.9-57.80000109.4P7 L10 M60 G134 I135 T145 I149P7-T147 HydrophobicContact CG-CG2 4.38Å; P7-T147 WeakPolarHBondContact CG-OG1 3.29Å; L10-T147 HydrophobicContact CD2-CG2 3.6Å; M60-T147 HydrophobicContact CE-CG2 3.62Å; M60-T147 CarbonylContact O-C 3.53Å; M60-T147 WeakPolarHBondContact O-CA 3Å; G134-T147 CarbonylContact C-O 3.52Å; G134-T147 WeakPolarHBondContact CA-O 3.2Å; I135-T147 PolarHBondContact N-O 2.75Å; I135-T147 PolarHBondContact O-N 3.11Å; T145-T147 WeakPolarHBondContact CG2-OG1 3.28Å; T147-I149 HydrophobicContact CG2-CG1 4.43Å
148G56.9Low44.8Very low0 Ų061.7 Ų61.70%037%0.366CS..EExtended strand (participates in β ladder)trans-93.5115.7165.200000110.7M60 I61 I62M60-G148 PolarHBondContact O-N 2.93Å; I61-G148 WeakPolarHBondContact CA-O 3.22Å; I62-G148 PolarHBondContact N-O 3.43Å
149I56.7Low43.9Very low1 Ų160.2 Ų60.21%0.00540%0.397CS..EExtended strand (participates in β ladder)trans-90.2122.5165.2-59.1-178.8000107L6 L10 I14 I62 I64 F132 A133 T147 V151L6-I149 HydrophobicContact CD2-CD1 3.67Å; L6-I149 HydrophobicContact CD2-CG1 4.06Å; L10-I149 HydrophobicContact CD1-CD1 3.38Å; L10-I149 HydrophobicContact CD1-CG1 4.4Å; L10-I149 HydrophobicContact CD2-CD1 3.56Å; L10-I149 HydrophobicContact CD2-CG1 3.78Å; L10-I149 HydrophobicContact CG-CD1 3.75Å; I14-I149 HydrophobicContact CD1-CD1 3.59Å; I62-I149 CarbonylContact O-C 3.54Å; I62-I149 WeakPolarHBondContact O-CA 3.18Å; I64-I149 HydrophobicContact CD1-CG2 4.11Å; I64-I149 HydrophobicContact CG1-CG2 4.48Å; F132-I149 CarbonylContact C-O 3.53Å; F132-I149 WeakPolarHBondContact CA-O 3.24Å; F132-I149 WeakPolarHBondContact CD2-O 3.46Å; F132-I149 WeakPolarHBondContact CG-O 3.38Å; A133-I149 HydrophobicContact CB-CB 4.41Å; A133-I149 PolarHBondContact N-O 2.85Å; A133-I149 PolarHBondContact O-N 3.02Å; T147-I149 HydrophobicContact CG2-CG1 4.43Å; I149-V151 HydrophobicContact CG2-CG2 4.14Å
150A56Low44Very low0 Ų059.4 Ų59.40%040%0.397CS..EExtended strand (participates in β ladder)trans-93.8140.3160.700000109.2I62 E63 I64 I129 G131 F132I62-A150 PolarHBondContact O-N 2.86Å; E63-A150 CarbonylContact C-O 3.53Å; E63-A150 VanDerWaalsContact CA-O 3.26Å; E63-A150 WeakPolarHBondContact CA-O 3.35Å; E63-A150 HydrophobicContact CB-CB 4.33Å; I64-A150 PolarHBondContact N-O 3.49Å; I129-A150 HydrophobicContact CD1-CB 3.88Å; I129-A150 HydrophobicContact CG1-CB 4.35Å; I129-A150 HydrophobicContact CG2-CB 3.66Å; G131-A150 CarbonylContact O-C 3.57Å; G131-A150 WeakPolarHBondContact O-CA 3.23Å; F132-A150 HydrophobicContact CD2-CB 4.41Å
151V53.2Low44.5Very low3 Ų356.2 Ų56.22%0.01839%0.385CS..EExtended strand (participates in β ladder)trans-116.6122.3170.7-178.10000107.7I64 D66 F72 W86 S130 G131 I149I64-V151 WeakPolarHBondContact O-CA 3.25Å; D66-V151 HydrophobicContact CB-CG1 4Å; F72-V151 HydrophobicContact CB-CG1 4.12Å; F72-V151 HydrophobicContact CB-CG2 4.09Å; W86-V151 HydrophobicContact CH2-CG2 3.71Å; W86-V151 HydrophobicContact CZ3-CG2 3.97Å; S130-V151 PolarHBondContact N-O 2.77Å; S130-V151 PolarHBondContact OG-O 2.74Å; S130-V151 VanDerWaalsContact OG-O 3.1Å; G131-V151 PolarHBondContact N-O 3.22Å; G131-V151 PolarHBondContact O-N 3.48Å; I149-V151 HydrophobicContact CG2-CG2 4.14Å
152T54.1Low44.8Very low13 Ų1353.4 Ų53.48%0.0837%0.365CS..EExtended strand (participates in β ladder)trans-99117.6173.3-52.60000108.7E63 I64 D66 Q127 I129E63-T152 WeakPolarHBondContact CG-OG1 3.18Å; E63-T152 WeakPolarHBondContact OE1-CB 3.4Å; E63-T152 PolarHBondContact OE1-OG1 3.37Å; I64-T152 PolarHBondContact O-N 3.25Å; I64-T152 VanDerWaalsContact O-N 3.14Å; D66-T152 PolarHBondContact N-O 3.13Å; Q127-T152 WeakPolarHBondContact O-CG2 3.14Å; I129-T152 WeakPolarHBondContact CG1-OG1 2.82Å
153L47.7Very low44.9Very low59 Ų5949.8 Ų49.831%0.30936%0.355SS..  trans-85.4125.9161.9-68.9170.7000107.2D66 A73 S130 A155D66-L153 WeakPolarHBondContact O-CD2 3.25Å; A73-L153 HydrophobicContact CB-CD1 4.3Å; A73-L153 HydrophobicContact CB-CD2 3.79Å; A73-L153 HydrophobicContact CB-CG 4.42Å; S130-L153 WeakPolarHBondContact OG-CB 3.47Å; S130-L153 WeakPolarHBondContact OG-CD1 3.49Å; S130-L153 WeakPolarHBondContact OG-CG 3.28Å; S130-L153 PolarHBondContact OG-N 2.93Å; L153-A155 PolarHBondContact O-N 3.16Å
154Q42Very low45.3Very low135 Ų13552.5 Ų52.563%0.63137%0.374SS*.  trans-66.9111.6161.4-87.6-175.6-6.600106.5I156Q154-I156 PolarHBondContact O-N 3.07Å
155A37.1Very low45.1Very low92 Ų9253.7 Ų53.776%0.7639%0.385SS*.  trans-57.6113.5163.300000106.5L153 G157L153-A155 PolarHBondContact O-N 3.16Å; A155-G157 PolarHBondContact O-N 3.05Å
156I32.1Very low44.8Very low167 Ų16757.1 Ų57.186%0.85641%0.41SS*.  trans-46.2120.3159.9-63.2169.5000105.1Q154 A158Q154-I156 PolarHBondContact O-N 3.07Å; I156-A158 PolarHBondContact O-N 3.31Å
157G27.4Very low44Very low56 Ų5660.3 Ų60.358%0.57744%0.435SS*.  trans-45.2126.5-177.600000110A155 G159A155-G157 PolarHBondContact O-N 3.05Å; G157-G159 PolarHBondContact O-N 2.94Å
158A27Very low43.1Very low116 Ų11665.3 Ų65.396%0.95947%0.472SS*.  trans-66.293155.500000106.2I156I156-A158 PolarHBondContact O-N 3.31Å
159G27.6Very low41.9Very low142 Ų14271.3 Ų71.3100%1.46451%0.514SS*.  trans113.30177.700000114G157G157-G159 PolarHBondContact O-N 2.94Å

Retrieved 159 of 159 residues in 289.5 ms (Link to these results)

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