A0A5K4F6M1_SCHMA Loading...

1-phosphatidylinositol-5-phosphate 4-kinase

AlphaFold DB , UniProt , Accession A0A5K4F6M1, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 470 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
1M93.6Very high91.9Very high84 Ų8432.1 Ų32.141%0.41417%0.171SC..  0-106.80-47.1-164.680.200110.2G3 I4 N5 F75 T76 Q79M1-G3 PolarHBondContact O-N 3.08Å; M1-G3 VanDerWaalsContact O-N 3.12Å; M1-I4 PolarHBondContact O-N 3.19Å; M1-N5 PolarHBondContact O-N 3.48Å; M1-N5 VanDerWaalsContact O-N 3.16Å; M1-F75 WeakPolarHBondContact CA-O 3.46Å; M1-F75 WeakPolarHBondContact CG-O 3.23Å; M1-T76 WeakPolarHBondContact CE-O 3.43Å; M1-Q79 HydrophobicContact SD-CB 4.1Å; M1-Q79 HydrophobicContact SD-CG 4.22Å
2W93.6Very high91Very high47 Ų4736.8 Ų36.818%0.17820%0.196CC..Hα-helixtrans-46.2-49.5-169.9-173.193.3000115.4I4 N5 Y6 V31 V33 M43 F47W2-I4 VanDerWaalsContact C-N 3.35Å; W2-I4 PolarHBondContact O-N 3.25Å; W2-N5 WeakPolarHBondContact O-CB 3.41Å; W2-N5 PolarHBondContact O-N 3.21Å; W2-N5 VanDerWaalsContact O-N 3.13Å; W2-Y6 AromaticContact CH2-CD2 3.85Å; W2-Y6 HydrophobicContact CH2-CD2 3.85Å; W2-Y6 AromaticContact CH2-CG 3.92Å; W2-Y6 HydrophobicContact CH2-CG 3.92Å; W2-Y6 HydrophobicContact CZ2-CD2 4.29Å; W2-Y6 HydrophobicContact CZ3-CD2 4.49Å; W2-Y6 HydrophobicContact CZ3-CG 4.1Å; W2-Y6 PolarHBondContact O-N 2.88Å; W2-V31 HydrophobicContact CH2-CG1 4.04Å; W2-V31 HydrophobicContact CH2-CG2 4.37Å; W2-V31 HydrophobicContact CZ3-CG1 3.8Å; W2-V33 HydrophobicContact CH2-CG2 3.57Å; W2-V33 HydrophobicContact CZ2-CG2 4Å; W2-V33 HydrophobicContact CZ3-CG2 4.12Å; W2-M43 HydrophobicContact CB-CE 3.65Å; W2-M43 HydrophobicContact CB-SD 4.11Å; W2-M43 HydrophobicContact CD2-CE 4.24Å; W2-M43 HydrophobicContact CG-CE 3.68Å; W2-M43 HydrophobicContact CG-SD 4.41Å; W2-F47 HydrophobicContact CD2-CE2 4.03Å; W2-F47 AromaticContact CD2-CZ 4Å; W2-F47 HydrophobicContact CD2-CZ 4Å; W2-F47 AromaticContact CE3-CE2 3.52Å; W2-F47 HydrophobicContact CE3-CE2 3.52Å; W2-F47 AromaticContact CE3-CZ 3.97Å; W2-F47 HydrophobicContact CE3-CZ 3.97Å; W2-F47 HydrophobicContact CH2-CE2 4.28Å; W2-F47 HydrophobicContact CH2-CZ 4.47Å; W2-F47 HydrophobicContact CZ2-CZ 4.46Å; W2-F47 AromaticContact CZ3-CE2 3.68Å; W2-F47 HydrophobicContact CZ3-CE2 3.68Å; W2-F47 HydrophobicContact CZ3-CZ 4.23Å
3G94.7Very high90.3Very high9 Ų946.5 Ų46.59%0.09324%0.239CC..Hα-helixtrans-64.2-34.1-178.700000114.6M1 S7 F49M1-G3 PolarHBondContact O-N 3.08Å; M1-G3 VanDerWaalsContact O-N 3.12Å; G3-S7 VanDerWaalsContact O-CB 3.27Å; G3-S7 WeakPolarHBondContact O-CB 3.46Å; G3-S7 PolarHBondContact O-N 3.01Å; G3-F49 WeakPolarHBondContact O-CE1 3.44Å; G3-F49 VanDerWaalsContact O-CZ 3.25Å; G3-F49 WeakPolarHBondContact O-CZ 3.04Å
4I94.4Very high89.8Confident12 Ų1246.6 Ų46.66%0.06224%0.243CC..Hα-helixtrans-69.6-39.9173.8-67172.4000109.8M1 W2 S7 F8 Y71 F75 Y141M1-I4 PolarHBondContact O-N 3.19Å; W2-I4 VanDerWaalsContact C-N 3.35Å; W2-I4 PolarHBondContact O-N 3.25Å; I4-S7 PolarHBondContact O-N 3Å; I4-F8 HydrophobicContact CG2-CD2 4.04Å; I4-F8 HydrophobicContact CG2-CE2 4.1Å; I4-F8 VanDerWaalsContact O-CD2 3.26Å; I4-F8 WeakPolarHBondContact O-CD2 3.49Å; I4-F8 PolarHBondContact O-N 3.09Å; I4-Y71 HydrophobicContact CG2-CE1 4.23Å; I4-F75 HydrophobicContact CD1-CB 3.76Å; I4-F75 HydrophobicContact CD1-CD1 3.86Å; I4-F75 HydrophobicContact CD1-CD2 4.1Å; I4-F75 HydrophobicContact CD1-CG 3.63Å; I4-F75 HydrophobicContact CG2-CB 4.28Å; I4-Y141 HydrophobicContact CD1-CE2 4.41Å; I4-Y141 HydrophobicContact CG1-CE2 4.42Å
5N93.6Very high89.1Confident37 Ų3756.1 Ų56.120%0.19828%0.281CS..Hα-helixtrans-61.3-48.2174.3-169.452.9000111.8M1 W2 F8 S9 W72 T76M1-N5 PolarHBondContact O-N 3.48Å; M1-N5 VanDerWaalsContact O-N 3.16Å; W2-N5 WeakPolarHBondContact O-CB 3.41Å; W2-N5 PolarHBondContact O-N 3.21Å; W2-N5 VanDerWaalsContact O-N 3.13Å; N5-F8 PolarHBondContact O-N 3.34Å; N5-S9 PolarHBondContact O-N 3.41Å; N5-S9 VanDerWaalsContact O-N 3.09Å; N5-S9 PolarHBondContact O-OG 2.97Å; N5-W72 PolarHBondContact OD1-NE1 3.47Å; N5-T76 HydrophobicContact CB-CG2 4.18Å
6Y92.7Very high88.2Confident57 Ų5761.4 Ų61.422%0.22431%0.305CS..Hα-helixtrans-58.8-47.6175.6175.1-92.3000112W2 F8 S9 A10 M29 V31W2-Y6 AromaticContact CH2-CD2 3.85Å; W2-Y6 HydrophobicContact CH2-CD2 3.85Å; W2-Y6 AromaticContact CH2-CG 3.92Å; W2-Y6 HydrophobicContact CH2-CG 3.92Å; W2-Y6 HydrophobicContact CZ2-CD2 4.29Å; W2-Y6 HydrophobicContact CZ3-CD2 4.49Å; W2-Y6 HydrophobicContact CZ3-CG 4.1Å; W2-Y6 PolarHBondContact O-N 2.88Å; Y6-F8 VanDerWaalsContact C-N 3.33Å; Y6-F8 PolarHBondContact O-N 3.36Å; Y6-S9 PolarHBondContact O-N 2.82Å; Y6-A10 WeakPolarHBondContact O-CB 3.16Å; Y6-A10 PolarHBondContact O-N 3.26Å; Y6-M29 HydrophobicContact CE1-CG 4.37Å; Y6-M29 HydrophobicContact CE1-SD 4.09Å; Y6-V31 HydrophobicContact CD1-CG1 3.92Å; Y6-V31 HydrophobicContact CE1-CB 3.91Å; Y6-V31 HydrophobicContact CE1-CG1 3.79Å; Y6-V31 HydrophobicContact CE1-CG2 4.4Å; Y6-V31 HydrophobicContact CE2-CG2 4.29Å; Y6-V31 HydrophobicContact CG-CG1 4.47Å
7S93.1Very high87.8Confident0 Ų064.5 Ų64.50%031%0.312CS..Hα-helixtrans-55.2-47.9177.2156.30000111.8G3 I4 S9 A10 L11 E51G3-S7 VanDerWaalsContact O-CB 3.27Å; G3-S7 WeakPolarHBondContact O-CB 3.46Å; G3-S7 PolarHBondContact O-N 3.01Å; I4-S7 PolarHBondContact O-N 3Å; S7-S9 PolarHBondContact O-N 3Å; S7-A10 PolarHBondContact O-N 3.1Å; S7-L11 WeakPolarHBondContact O-CB 3.33Å; S7-L11 VanDerWaalsContact O-CG 3.27Å; S7-L11 WeakPolarHBondContact O-CG 3.32Å; S7-L11 PolarHBondContact O-N 2.68Å; S7-E51 VanDerWaalsContact CB-OE2 3.26Å; S7-E51 WeakPolarHBondContact CB-OE2 3.42Å; S7-E51 PolarHBondContact OG-OE2 3.38Å
8F90.3Very high87.4Confident11 Ų1166.8 Ų66.85%0.04834%0.344CS..Hα-helixtrans-65.3-40.4-178.6-88.5-119.7000111.9I4 N5 Y6 N12 K68 Y71 W72I4-F8 HydrophobicContact CG2-CD2 4.04Å; I4-F8 HydrophobicContact CG2-CE2 4.1Å; I4-F8 VanDerWaalsContact O-CD2 3.26Å; I4-F8 WeakPolarHBondContact O-CD2 3.49Å; I4-F8 PolarHBondContact O-N 3.09Å; N5-F8 PolarHBondContact O-N 3.34Å; Y6-F8 VanDerWaalsContact C-N 3.33Å; Y6-F8 PolarHBondContact O-N 3.36Å; F8-N12 PolarHBondContact O-N 2.71Å; F8-N12 PolarHBondContact O-ND2 2.75Å; F8-N12 VanDerWaalsContact O-ND2 3.11Å; F8-N12 PolarHBondContact O-OD1 2.79Å; F8-K68 HydrophobicContact CD1-CG 3.92Å; F8-K68 HydrophobicContact CE1-CB 4.49Å; F8-K68 HydrophobicContact CE1-CG 3.53Å; F8-K68 VanDerWaalsContact CE1-O 3.26Å; F8-K68 WeakPolarHBondContact CE1-O 3.41Å; F8-Y71 HydrophobicContact CE1-CD1 4.33Å; F8-Y71 AromaticContact CE2-CD1 3.8Å; F8-Y71 HydrophobicContact CE2-CD1 3.8Å; F8-Y71 AromaticContact CE2-CE1 3.9Å; F8-Y71 HydrophobicContact CE2-CE1 3.9Å; F8-Y71 AromaticContact CZ-CD1 3.38Å; F8-Y71 HydrophobicContact CZ-CD1 3.38Å; F8-Y71 AromaticContact CZ-CE1 3.95Å; F8-Y71 HydrophobicContact CZ-CE1 3.95Å; F8-Y71 HydrophobicContact CZ-CG 4.32Å; F8-W72 HydrophobicContact CD1-CB 3.8Å; F8-W72 AromaticContact CD1-CD1 3.98Å; F8-W72 HydrophobicContact CD1-CG 4.21Å; F8-W72 HydrophobicContact CE1-CB 3.9Å; F8-W72 HydrophobicContact CG-CB 4.47Å; F8-W72 AromaticContact CG-CD1 3.91Å
9S89.1Confident87.4Confident46 Ų4670.7 Ų70.732%0.32236%0.364SS..Hα-helixtrans-62.3-47.6172.9-64.50000112.1N5 Y6 S7 L11 N12 H13N5-S9 PolarHBondContact O-N 3.41Å; N5-S9 VanDerWaalsContact O-N 3.09Å; N5-S9 PolarHBondContact O-OG 2.97Å; Y6-S9 PolarHBondContact O-N 2.82Å; S7-S9 PolarHBondContact O-N 3Å; S9-L11 PolarHBondContact O-N 3.17Å; S9-N12 WeakPolarHBondContact O-CB 3.3Å; S9-N12 PolarHBondContact O-N 3.31Å; S9-H13 PolarHBondContact O-CD2 2.85Å
10A88.9Confident87.6Confident27 Ų2769.1 Ų69.122%0.22336%0.356CS..Hα-helixtrans-61.8-45178.800000112.4Y6 S7 N12 H13 M29Y6-A10 WeakPolarHBondContact O-CB 3.16Å; Y6-A10 PolarHBondContact O-N 3.26Å; S7-A10 PolarHBondContact O-N 3.1Å; A10-N12 VanDerWaalsContact C-N 3.26Å; A10-N12 PolarHBondContact O-N 2.81Å; A10-H13 PolarHBondContact O-N 3.44Å; A10-H13 VanDerWaalsContact O-N 3.16Å; A10-M29 HydrophobicContact CB-CE 4.47Å; A10-M29 HydrophobicContact CB-SD 3.57Å; A10-M29 VanDerWaalsContact CB-SD 3.57Å
11L86.3Confident87.9Confident23 Ų2369.9 Ų69.912%0.1236%0.36CS..Hα-helixtrans-68.8-20.4-179.3-67.9173.1000113.7S7 S9 H13 V14 M29 P54 M55S7-L11 WeakPolarHBondContact O-CB 3.33Å; S7-L11 VanDerWaalsContact O-CG 3.27Å; S7-L11 WeakPolarHBondContact O-CG 3.32Å; S7-L11 PolarHBondContact O-N 2.68Å; S9-L11 PolarHBondContact O-N 3.17Å; L11-H13 PolarHBondContact O-N 3.27Å; L11-V14 HydrophobicContact CD2-CG2 4.25Å; L11-V14 PolarHBondContact O-N 2.8Å; L11-M29 HydrophobicContact CG-CE 4.37Å; L11-P54 HydrophobicContact CD1-CB 4.16Å; L11-P54 HydrophobicContact CD2-CB 4Å; L11-M55 HydrophobicContact CD2-SD 4.12Å
12N82.1Confident87.8Confident88 Ų8872.4 Ų72.447%0.47137%0.369SS..Hα-helixtrans-64.4-24.9172.5-67.2-26.8000113.2F8 S9 A10 K68F8-N12 PolarHBondContact O-N 2.71Å; F8-N12 PolarHBondContact O-ND2 2.75Å; F8-N12 VanDerWaalsContact O-ND2 3.11Å; F8-N12 PolarHBondContact O-OD1 2.79Å; S9-N12 WeakPolarHBondContact O-CB 3.3Å; S9-N12 PolarHBondContact O-N 3.31Å; A10-N12 VanDerWaalsContact C-N 3.26Å; A10-N12 PolarHBondContact O-N 2.81Å; N12-K68 VanDerWaalsContact OD1-CE 3.24Å; N12-K68 WeakPolarHBondContact OD1-CE 3.44Å; N12-K68 PolarHBondContact OD1-NZ 2.65Å
13H81.6Confident87.9Confident164 Ų16474 Ų7476%0.75938%0.381SS*.THydrogen-bonded Turntrans-91-8.3179-57.2-65.6000112.9S9 A10 L11S9-H13 PolarHBondContact O-CD2 2.85Å; A10-H13 PolarHBondContact O-N 3.44Å; A10-H13 VanDerWaalsContact O-N 3.16Å; L11-H13 PolarHBondContact O-N 3.27Å
14V82.6Confident87.9Confident47 Ų4774.1 Ų74.129%0.28538%0.38SS..SBendtrans-82.8120.5178.8-179.10000109.9L11 Q16 M55 I366L11-V14 HydrophobicContact CD2-CG2 4.25Å; L11-V14 PolarHBondContact O-N 2.8Å; V14-Q16 PolarHBondContact O-N 3.01Å; V14-M55 HydrophobicContact CG1-CE 4.28Å; V14-M55 HydrophobicContact CG1-SD 3.9Å; V14-I366 HydrophobicContact CG2-CG2 4.46Å
15K79.4Confident88Confident190 Ų19074.8 Ų74.883%0.82638%0.382SS*.PPolyproline II helixtrans-61.9119.5179-169.3175.6-175.4177.40110.6R17K15-R17 PolarHBondContact O-N 3.22Å
16Q74.4Confident88.1Confident141 Ų14180.1 Ų80.166%0.65940%0.404SS*.PPolyproline II helixtrans-63.7125.5-179-169.1163.4-7.600111V14V14-Q16 PolarHBondContact O-N 3.01Å
17R82.3Confident88.3Confident114 Ų11477.8 Ų77.843%0.4340%0.396SS..PPolyproline II helixtrans-101149.1174.8-66.1179.7-64.1-173.71.6109.6K15 D24K15-R17 PolarHBondContact O-N 3.22Å; R17-D24 IonicContact CZ-OD1 2.9Å; R17-D24 IonicContact CZ-OD2 2.77Å; R17-D24 IonicContact NH1-OD1 3.22Å; R17-D24 IonicContact NH2-OD1 3.43Å; R17-D24 PolarHBondContact NH2-OD1 3.27Å; R17-D24 IonicContact NH2-OD2 3.09Å; R17-D24 PolarHBondContact NH2-OD2 3.08Å
18A80.2Confident88.4Confident106 Ų10679.5 Ų79.588%0.87640%0.403SS*.SBendtrans-75-24.8-178.400000113.8
19L87.2Confident88.6Confident140 Ų14079.9 Ų79.973%0.73341%0.405SS*.SBendtrans-130.3148179.3-62.4174.9000109.5
20L92.2Very high88.9Confident38 Ų3881.9 Ų81.920%0.19941%0.408CS..  trans-78.9144.2167.3-61.8178000109.6D24 F25 M55 V56 Y122L20-D24 WeakPolarHBondContact CA-OD2 3.48Å; L20-D24 HydrophobicContact CD2-CB 4.4Å; L20-F25 HydrophobicContact CB-CE2 4.18Å; L20-F25 HydrophobicContact CD1-CE2 4.31Å; L20-F25 HydrophobicContact CD1-CZ 4.04Å; L20-M55 HydrophobicContact CD2-CB 4.03Å; L20-V56 HydrophobicContact CD1-CB 4.32Å; L20-V56 HydrophobicContact CD1-CG1 4.23Å; L20-V56 HydrophobicContact CD1-CG2 4.17Å; L20-Y122 HydrophobicContact CD1-CD1 4.31Å; L20-Y122 HydrophobicContact CD1-CD2 4.08Å; L20-Y122 HydrophobicContact CD1-CE1 3.81Å; L20-Y122 HydrophobicContact CD1-CE2 3.56Å; L20-Y122 HydrophobicContact CD1-CG 4.43Å; L20-Y122 VanDerWaalsContact CD1-CZ 3.4Å
21L92.9Very high89.2Confident86 Ų8681.3 Ų81.345%0.4540%0.402SS..  trans-96.4160170.3-56.5-175.3000109.8D23 D24 F25L21-D23 PolarHBondContact O-N 3.34Å; L21-D24 PolarHBondContact N-OD2 3.45Å; L21-D24 VanDerWaalsContact O-CB 3.32Å; L21-D24 WeakPolarHBondContact O-CB 3.22Å; L21-D24 PolarHBondContact O-N 3.12Å; L21-F25 WeakPolarHBondContact O-CD2 2.95Å
22K92.9Very high89.5Confident138 Ų13885.5 Ų85.560%0.642%0.419SS*.G310 helixtrans-55.9-33.6174.9-75.4-175.7169.1-72.30112.5D24 F25 E119K22-D24 PolarHBondContact O-N 3.34Å; K22-F25 WeakPolarHBondContact O-CB 3.46Å; K22-F25 PolarHBondContact O-N 2.63Å; K22-E119 IonicContact NZ-OE1 2.88Å; K22-E119 PolarHBondContact NZ-OE1 3.27Å; K22-E119 IonicContact NZ-OE2 3.71Å; K22-E119 PolarHBondContact NZ-OE2 2.81Å
23D94.3Very high89.9Confident81 Ų8182.3 Ų82.343%0.43340%0.403SS..G310 helixtrans-63-27.1177.1-60.2-26.3000113L21 F25 K26 A27 I364L21-D23 PolarHBondContact O-N 3.34Å; D23-F25 PolarHBondContact O-N 3.06Å; D23-K26 CarbonylContact O-C 3.56Å; D23-K26 PolarHBondContact O-N 3Å; D23-A27 WeakPolarHBondContact O-CB 3.22Å; D23-A27 PolarHBondContact O-N 3.12Å; D23-I364 HydrophobicContact CB-CD1 3.77Å
24D95.6Very high90.2Very high11 Ų1178.4 Ų78.46%0.05939%0.387CS..G310 helixtrans-66.1-24.7179-62.5-30.1000112.3R17 L20 L21 K22 K26 C53 M55 V56R17-D24 IonicContact CZ-OD1 2.9Å; R17-D24 IonicContact CZ-OD2 2.77Å; R17-D24 IonicContact NH1-OD1 3.22Å; R17-D24 IonicContact NH2-OD1 3.43Å; R17-D24 PolarHBondContact NH2-OD1 3.27Å; R17-D24 IonicContact NH2-OD2 3.09Å; R17-D24 PolarHBondContact NH2-OD2 3.08Å; L20-D24 WeakPolarHBondContact CA-OD2 3.48Å; L20-D24 HydrophobicContact CD2-CB 4.4Å; L21-D24 PolarHBondContact N-OD2 3.45Å; L21-D24 VanDerWaalsContact O-CB 3.32Å; L21-D24 WeakPolarHBondContact O-CB 3.22Å; L21-D24 PolarHBondContact O-N 3.12Å; K22-D24 PolarHBondContact O-N 3.34Å; D24-K26 VanDerWaalsContact C-N 3.28Å; D24-C53 WeakPolarHBondContact O-CA 3.28Å; D24-M55 HydrophobicContact CB-CB 4.38Å; D24-V56 HydrophobicContact CB-CG2 4.05Å; D24-V56 VanDerWaalsContact O-CG2 3.32Å; D24-V56 WeakPolarHBondContact O-CG2 3.35Å
25F96.8Very high90.2Very high25 Ų2577.6 Ų77.611%0.1138%0.382CS..G310 helixtrans-79.7-8.4175.1-64.3-92.7000113.3L20 L21 K22 D23 C53 V56 L118 E119 Y122L20-F25 HydrophobicContact CB-CE2 4.18Å; L20-F25 HydrophobicContact CD1-CE2 4.31Å; L20-F25 HydrophobicContact CD1-CZ 4.04Å; L21-F25 WeakPolarHBondContact O-CD2 2.95Å; K22-F25 WeakPolarHBondContact O-CB 3.46Å; K22-F25 PolarHBondContact O-N 2.63Å; D23-F25 PolarHBondContact O-N 3.06Å; F25-C53 VanDerWaalsContact C-SG 3.57Å; F25-C53 PolarHBondContact O-SG 2.89Å; F25-V56 HydrophobicContact CD1-CG1 4.09Å; F25-V56 HydrophobicContact CD1-CG2 3.88Å; F25-V56 HydrophobicContact CD2-CG2 4.27Å; F25-V56 HydrophobicContact CE1-CB 4.44Å; F25-V56 HydrophobicContact CE1-CG1 3.57Å; F25-V56 HydrophobicContact CE1-CG2 3.94Å; F25-V56 HydrophobicContact CE2-CG2 4.34Å; F25-V56 HydrophobicContact CG-CG2 4.04Å; F25-V56 HydrophobicContact CZ-CG1 4.12Å; F25-V56 HydrophobicContact CZ-CG2 4.18Å; F25-L118 HydrophobicContact CD1-CB 4.31Å; F25-L118 HydrophobicContact CD1-CD2 4.02Å; F25-L118 HydrophobicContact CD1-CG 3.81Å; F25-L118 HydrophobicContact CE1-CG 4.17Å; F25-E119 HydrophobicContact CD1-CB 4.03Å; F25-E119 HydrophobicContact CE1-CB 4.17Å; F25-E119 HydrophobicContact CE1-CG 4.42Å; F25-E119 HydrophobicContact CG-CB 4.44Å; F25-E119 HydrophobicContact CZ-CG 4.43Å; F25-Y122 HydrophobicContact CE1-CD1 4.46Å; F25-Y122 HydrophobicContact CE1-CG 4.2Å; F25-Y122 AromaticContact CZ-CD1 3.84Å; F25-Y122 HydrophobicContact CZ-CD1 3.84Å; F25-Y122 AromaticContact CZ-CG 3.99Å; F25-Y122 HydrophobicContact CZ-CG 3.99Å
26K95.6Very high90.2Very high149 Ų14976.4 Ų76.465%0.64838%0.378SS*.THydrogen-bonded Turntrans-114.8-19.9173.4-61.1-175.4178.9-174.80113.1D23 D24D23-K26 CarbonylContact O-C 3.56Å; D23-K26 PolarHBondContact O-N 3Å; D24-K26 VanDerWaalsContact C-N 3.28Å
27A95.7Very high90.1Very high8 Ų876.6 Ų76.67%0.06638%0.379CS..  trans-60.8149.1-179.300000112.3D23 C53D23-A27 WeakPolarHBondContact O-CB 3.22Å; D23-A27 PolarHBondContact O-N 3.12Å; A27-C53 WeakPolarHBondContact O-CA 3.28Å; A27-C53 PolarHBondContact O-N 3.27Å
28Y96Very high89.7Confident36 Ų3675.8 Ų75.814%0.14138%0.379CS..EExtended strand (participates in β ladder)trans-144163.7171.962.8-104.6000111.2K30 K50 E51Y28-K30 HydrophobicContact CD2-CB 4.02Å; Y28-K30 HydrophobicContact CE2-CB 4.06Å; Y28-K50 HydrophobicContact CD2-CD 4.41Å; Y28-K50 HydrophobicContact CD2-CG 4.39Å; Y28-K50 HydrophobicContact CG-CD 4.4Å; Y28-E51 WeakPolarHBondContact CA-O 3.26Å; Y28-E51 WeakPolarHBondContact CB-O 3.11Å
29M95Very high89.5Confident20 Ų2072.5 Ų72.510%0.09935%0.347CS..EExtended strand (participates in β ladder)trans-122.1123.2170.3173170.652.600107.7Y6 A10 L11 K50 E51Y6-M29 HydrophobicContact CE1-CG 4.37Å; Y6-M29 HydrophobicContact CE1-SD 4.09Å; A10-M29 HydrophobicContact CB-CE 4.47Å; A10-M29 HydrophobicContact CB-SD 3.57Å; A10-M29 VanDerWaalsContact CB-SD 3.57Å; L11-M29 HydrophobicContact CG-CE 4.37Å; M29-K50 CarbonylContact O-C 3.55Å; M29-K50 WeakPolarHBondContact O-CA 3.14Å; M29-E51 HydrophobicContact CE-CB 4.28Å; M29-E51 WeakPolarHBondContact CE-OE2 3.35Å; M29-E51 PolarHBondContact N-O 2.88Å; M29-E51 PolarHBondContact O-N 3.03Å
30K95.2Very high89Confident88 Ų8870.9 Ų70.938%0.38333%0.334SS..EExtended strand (participates in β ladder)trans-128.8129.2-175.6179.7-175.1177.4-173.70108.8Y28 F49 K50Y28-K30 HydrophobicContact CD2-CB 4.02Å; Y28-K30 HydrophobicContact CE2-CB 4.06Å; K30-F49 CarbonylContact C-O 3.55Å; K30-F49 WeakPolarHBondContact CA-O 3.43Å; K30-K50 HydrophobicContact CB-CB 4.39Å; K30-K50 HydrophobicContact CB-CG 4.32Å; K30-K50 HydrophobicContact CG-CB 4.46Å
31V94.3Very high88.4Confident15 Ų1578 Ų789%0.09137%0.366CS..EExtended strand (participates in β ladder)trans-128.2138.5175.262.60000110.2W2 Y6 V33 K48 F49W2-V31 HydrophobicContact CH2-CG1 4.04Å; W2-V31 HydrophobicContact CH2-CG2 4.37Å; W2-V31 HydrophobicContact CZ3-CG1 3.8Å; Y6-V31 HydrophobicContact CD1-CG1 3.92Å; Y6-V31 HydrophobicContact CE1-CB 3.91Å; Y6-V31 HydrophobicContact CE1-CG1 3.79Å; Y6-V31 HydrophobicContact CE1-CG2 4.4Å; Y6-V31 HydrophobicContact CE2-CG2 4.29Å; Y6-V31 HydrophobicContact CG-CG1 4.47Å; V31-V33 HydrophobicContact CG2-CG2 4.29Å; V31-K48 WeakPolarHBondContact O-CA 3.36Å; V31-F49 HydrophobicContact CG1-CB 3.9Å; V31-F49 HydrophobicContact CG1-CD1 4.16Å; V31-F49 PolarHBondContact N-O 3.13Å; V31-F49 PolarHBondContact O-N 3.15Å
32K93.7Very high87.9Confident110 Ų11079 Ų7948%0.47837%0.372SS..EExtended strand (participates in β ladder)trans-117.5114178.5-179.6178.8-176.3178.30108.7K48K32-K48 HydrophobicContact CG-CG 4.29Å
33V90.6Very high87.7Confident22 Ų2274 Ų7413%0.13335%0.351CS..EExtended strand (participates in β ladder)trans-103130.5-177.8-179.20000109.8W2 V31 N35 R46 F47W2-V33 HydrophobicContact CH2-CG2 3.57Å; W2-V33 HydrophobicContact CZ2-CG2 4Å; W2-V33 HydrophobicContact CZ3-CG2 4.12Å; V31-V33 HydrophobicContact CG2-CG2 4.29Å; V33-N35 VanDerWaalsContact CG1-OD1 3.28Å; V33-N35 WeakPolarHBondContact CG1-OD1 3.47Å; V33-R46 WeakPolarHBondContact O-CA 3.13Å; V33-F47 HydrophobicContact CB-CD1 4.1Å; V33-F47 HydrophobicContact CB-CD2 4.26Å; V33-F47 HydrophobicContact CB-CE1 3.63Å; V33-F47 HydrophobicContact CB-CE2 3.81Å; V33-F47 HydrophobicContact CB-CG 4.39Å; V33-F47 HydrophobicContact CB-CZ 3.47Å; V33-F47 VanDerWaalsContact CB-CZ 3.47Å; V33-F47 HydrophobicContact CG1-CD1 4.35Å; V33-F47 HydrophobicContact CG1-CE1 3.57Å; V33-F47 HydrophobicContact CG1-CE2 4.47Å; V33-F47 HydrophobicContact CG1-CZ 3.64Å; V33-F47 HydrophobicContact CG2-CD2 4.37Å; V33-F47 HydrophobicContact CG2-CE1 4.23Å; V33-F47 HydrophobicContact CG2-CE2 3.61Å; V33-F47 HydrophobicContact CG2-CZ 3.53Å; V33-F47 PolarHBondContact N-O 2.88Å; V33-F47 PolarHBondContact O-N 3.38Å; V33-F47 VanDerWaalsContact O-N 3.14Å
34N88Confident87.4Confident81 Ų8172.4 Ų72.443%0.43335%0.345SS..EExtended strand (participates in β ladder)trans-128.789178-62-74.4000109.4H36 S45 R46N34-H36 PolarHBondContact O-N 3.47Å; N34-S45 CarbonylContact C-O 3.53Å; N34-R46 PolarHBondContact OD1-NE 3.32Å; N34-R46 PolarHBondContact OD1-NH2 3.11Å
35N82.8Confident87Confident31 Ų3174.4 Ų74.417%0.16636%0.36CS..  trans-84.1100-178.4-68.7-23.1000110.8V33 H37 F38 S45V33-N35 VanDerWaalsContact CG1-OD1 3.28Å; V33-N35 WeakPolarHBondContact CG1-OD1 3.47Å; N35-H37 PolarHBondContact O-N 3.47Å; N35-F38 WeakPolarHBondContact CB-O 3.49Å; N35-S45 PolarHBondContact N-O 3.2Å
36H79.3Confident86.7Confident164 Ų16479.2 Ų79.276%0.75938%0.377SS*.SBendtrans-86.5105.1173.8-168.8-97.3000110.5N34 F38N34-H36 PolarHBondContact O-N 3.47Å; H36-F38 PolarHBondContact O-N 3.18Å; H36-F38 VanDerWaalsContact O-N 3.16Å
37H71.3Confident86.6Confident145 Ų14572.9 Ų72.967%0.67135%0.35SS*.SBendtrans57.722.7-179.3-72.5-102.6000115.8N35N35-H37 PolarHBondContact O-N 3.47Å
38F74Confident86.6Confident98 Ų9875.5 Ų75.543%0.4336%0.359SS..SBendtrans-119.9140.1178.3-177.1-106.8000111.3N35 H36 K40N35-F38 WeakPolarHBondContact CB-O 3.49Å; H36-F38 PolarHBondContact O-N 3.18Å; H36-F38 VanDerWaalsContact O-N 3.16Å; F38-K40 PolarHBondContact O-N 2.82Å
39N76.1Confident86.7Confident37 Ų3774.1 Ų74.120%0.19835%0.354CS..SBendtrans46.533.3173.1-160.319.7000116.2E41 N42 M43N39-E41 PolarHBondContact O-N 2.93Å; N39-N42 PolarHBondContact O-N 3.06Å; N39-N42 WeakPolarHBondContact OD1-CB 3.33Å; N39-N42 PolarHBondContact OD1-ND2 3.19Å; N39-M43 PolarHBondContact O-N 3.17Å; N39-M43 VanDerWaalsContact O-N 3.1Å
40K76.8Confident86.8Confident106 Ų10673.4 Ų73.446%0.46135%0.351SS..THydrogen-bonded Turntrans-67.5-18.8-176.2-73.8-172.7171.5176.30114.1F38 S45F38-K40 PolarHBondContact O-N 2.82Å; K40-S45 WeakPolarHBondContact CE-OG 3.28Å
41E80.5Confident87Confident187 Ų18769.2 Ų69.287%0.87433%0.332SS*.THydrogen-bonded Turntrans-75.2-35.5-179.9-64.1176.8179.200111.8N39N39-E41 PolarHBondContact O-N 2.93Å
42N82.3Confident87.2Confident108 Ų10869.1 Ų69.158%0.57833%0.33SS*.THydrogen-bonded Turntrans-104.3-25.3-175.8-57.7-58.4000114.1N39N39-N42 PolarHBondContact O-N 3.06Å; N39-N42 WeakPolarHBondContact OD1-CB 3.33Å; N39-N42 PolarHBondContact OD1-ND2 3.19Å
43M87.4Confident87.3Confident31 Ų3163.9 Ų63.915%0.15331%0.308CS..SBendtrans-134.5144.1-171.6-69.7-64.8-66.100112.6W2 N39 F47W2-M43 HydrophobicContact CB-CE 3.65Å; W2-M43 HydrophobicContact CB-SD 4.11Å; W2-M43 HydrophobicContact CD2-CE 4.24Å; W2-M43 HydrophobicContact CG-CE 3.68Å; W2-M43 HydrophobicContact CG-SD 4.41Å; N39-M43 PolarHBondContact O-N 3.17Å; N39-M43 VanDerWaalsContact O-N 3.1Å; M43-F47 HydrophobicContact CB-CE1 4.47Å; M43-F47 HydrophobicContact CE-CD1 4.18Å; M43-F47 HydrophobicContact CE-CE1 3.41Å; M43-F47 VanDerWaalsContact CE-CE1 3.41Å; M43-F47 HydrophobicContact CE-CE2 3.92Å; M43-F47 HydrophobicContact CE-CZ 3.26Å
44P87.9Confident87.6Confident48 Ų4862.8 Ų62.831%0.31230%0.301SS..  trans-55.3146.6171.5-23.833.4000112.2R46 F47 V145P44-R46 VanDerWaalsContact C-N 3.27Å; P44-R46 PolarHBondContact O-N 3.36Å; P44-F47 HydrophobicContact CB-CD1 4.24Å; P44-F47 WeakPolarHBondContact O-CD1 3.29Å; P44-V145 HydrophobicContact CB-CG1 3.92Å; P44-V145 HydrophobicContact CG-CG1 3.68Å
45S87.2Confident87.9Confident53 Ų5359.9 Ų59.937%0.37129%0.285SS..SBendtrans-67.5-27.3179.3-62.60000113.1N34 N35 K40N34-S45 CarbonylContact C-O 3.53Å; N35-S45 PolarHBondContact N-O 3.2Å; K40-S45 WeakPolarHBondContact CE-OG 3.28Å
46R90.8Very high88.6Confident127 Ų12758.4 Ų58.448%0.47928%0.277SS..EExtended strand (participates in β ladder)trans-138.1128.5172.8176173.2-75.5-168.62.3109.9V33 N34 P44V33-R46 WeakPolarHBondContact O-CA 3.13Å; N34-R46 PolarHBondContact OD1-NE 3.32Å; N34-R46 PolarHBondContact OD1-NH2 3.11Å; P44-R46 VanDerWaalsContact C-N 3.27Å; P44-R46 PolarHBondContact O-N 3.36Å
47F94.2Very high89.5Confident15 Ų1550.6 Ų50.67%0.06624%0.241CC..EExtended strand (participates in β ladder)trans-153.3158.8171.363.3-87.9000111.7W2 V33 M43 P44 T144 V145W2-F47 HydrophobicContact CD2-CE2 4.03Å; W2-F47 AromaticContact CD2-CZ 4Å; W2-F47 HydrophobicContact CD2-CZ 4Å; W2-F47 AromaticContact CE3-CE2 3.52Å; W2-F47 HydrophobicContact CE3-CE2 3.52Å; W2-F47 AromaticContact CE3-CZ 3.97Å; W2-F47 HydrophobicContact CE3-CZ 3.97Å; W2-F47 HydrophobicContact CH2-CE2 4.28Å; W2-F47 HydrophobicContact CH2-CZ 4.47Å; W2-F47 HydrophobicContact CZ2-CZ 4.46Å; W2-F47 AromaticContact CZ3-CE2 3.68Å; W2-F47 HydrophobicContact CZ3-CE2 3.68Å; W2-F47 HydrophobicContact CZ3-CZ 4.23Å; V33-F47 HydrophobicContact CB-CD1 4.1Å; V33-F47 HydrophobicContact CB-CD2 4.26Å; V33-F47 HydrophobicContact CB-CE1 3.63Å; V33-F47 HydrophobicContact CB-CE2 3.81Å; V33-F47 HydrophobicContact CB-CG 4.39Å; V33-F47 HydrophobicContact CB-CZ 3.47Å; V33-F47 VanDerWaalsContact CB-CZ 3.47Å; V33-F47 HydrophobicContact CG1-CD1 4.35Å; V33-F47 HydrophobicContact CG1-CE1 3.57Å; V33-F47 HydrophobicContact CG1-CE2 4.47Å; V33-F47 HydrophobicContact CG1-CZ 3.64Å; V33-F47 HydrophobicContact CG2-CD2 4.37Å; V33-F47 HydrophobicContact CG2-CE1 4.23Å; V33-F47 HydrophobicContact CG2-CE2 3.61Å; V33-F47 HydrophobicContact CG2-CZ 3.53Å; V33-F47 PolarHBondContact N-O 2.88Å; V33-F47 PolarHBondContact O-N 3.38Å; V33-F47 VanDerWaalsContact O-N 3.14Å; M43-F47 HydrophobicContact CB-CE1 4.47Å; M43-F47 HydrophobicContact CE-CD1 4.18Å; M43-F47 HydrophobicContact CE-CE1 3.41Å; M43-F47 VanDerWaalsContact CE-CE1 3.41Å; M43-F47 HydrophobicContact CE-CE2 3.92Å; M43-F47 HydrophobicContact CE-CZ 3.26Å; P44-F47 HydrophobicContact CB-CD1 4.24Å; P44-F47 WeakPolarHBondContact O-CD1 3.29Å; F47-T144 CarbonylContact C-O 3.55Å; F47-T144 WeakPolarHBondContact CA-O 3.44Å; F47-T144 WeakPolarHBondContact CB-O 3.44Å; F47-V145 HydrophobicContact CB-CG2 4.05Å
48K96Very high90.6Very high63 Ų6346 Ų4627%0.27422%0.219SC..EExtended strand (participates in β ladder)trans-119.8144.2171.7-43.6172.4-171.51680108.7V31 K32 T144V31-K48 WeakPolarHBondContact O-CA 3.36Å; K32-K48 HydrophobicContact CG-CG 4.29Å; K48-T144 HydrophobicContact CD-CG2 4.17Å; K48-T144 HydrophobicContact CG-CG2 4.46Å; K48-T144 PolarHBondContact N-O 2.86Å; K48-T144 PolarHBondContact O-N 2.74Å
49F97.4Very high91.6Very high7 Ų742.2 Ų42.23%0.03121%0.205CC..EExtended strand (participates in β ladder)trans-128129.5170.9172.1-97.5000108.7G3 K30 V31 E51 Y141 L143G3-F49 WeakPolarHBondContact O-CE1 3.44Å; G3-F49 VanDerWaalsContact O-CZ 3.25Å; G3-F49 WeakPolarHBondContact O-CZ 3.04Å; K30-F49 CarbonylContact C-O 3.55Å; K30-F49 WeakPolarHBondContact CA-O 3.43Å; V31-F49 HydrophobicContact CG1-CB 3.9Å; V31-F49 HydrophobicContact CG1-CD1 4.16Å; V31-F49 PolarHBondContact N-O 3.13Å; V31-F49 PolarHBondContact O-N 3.15Å; F49-E51 HydrophobicContact CE1-CB 4.05Å; F49-E51 HydrophobicContact CZ-CB 4.17Å; F49-Y141 AromaticContact CE2-CD1 3.57Å; F49-Y141 HydrophobicContact CE2-CD1 3.57Å; F49-Y141 HydrophobicContact CE2-CE1 4.3Å; F49-Y141 HydrophobicContact CE2-CG 4.1Å; F49-Y141 AromaticContact CZ-CD1 3.38Å; F49-Y141 HydrophobicContact CZ-CD1 3.38Å; F49-Y141 AromaticContact CZ-CE1 3.76Å; F49-Y141 HydrophobicContact CZ-CE1 3.76Å; F49-Y141 HydrophobicContact CZ-CG 4.34Å; F49-L143 HydrophobicContact CD2-CD2 3.64Å; F49-L143 HydrophobicContact CE2-CD2 4.18Å
50K97.9Very high92.6Very high5 Ų540.5 Ų40.52%0.02220%0.196CC..EExtended strand (participates in β ladder)trans-125124.1172.1-178179.3180-174.50109Y28 M29 K30 Y52 Y141 R142 E361Y28-K50 HydrophobicContact CD2-CD 4.41Å; Y28-K50 HydrophobicContact CD2-CG 4.39Å; Y28-K50 HydrophobicContact CG-CD 4.4Å; M29-K50 CarbonylContact O-C 3.55Å; M29-K50 WeakPolarHBondContact O-CA 3.14Å; K30-K50 HydrophobicContact CB-CB 4.39Å; K30-K50 HydrophobicContact CB-CG 4.32Å; K30-K50 HydrophobicContact CG-CB 4.46Å; K50-Y52 HydrophobicContact CD-CD1 4.47Å; K50-Y52 HydrophobicContact CD-CE1 3.89Å; K50-Y52 HydrophobicContact CD-CE2 4.13Å; K50-Y52 VanDerWaalsContact CE-CE1 3.43Å; K50-Y52 HydrophobicContact CG-CD2 4.43Å; K50-Y52 HydrophobicContact CG-CE2 4.16Å; K50-Y141 CarbonylContact O-C 3.59Å; K50-Y141 VanDerWaalsContact O-CA 3.31Å; K50-Y141 WeakPolarHBondContact O-CA 3.26Å; K50-R142 HydrophobicContact CB-CB 4.26Å; K50-R142 PolarHBondContact N-O 2.99Å; K50-R142 PolarHBondContact O-N 3.14Å; K50-E361 IonicContact NZ-OE1 2.87Å; K50-E361 PolarHBondContact NZ-OE1 2.93Å; K50-E361 IonicContact NZ-OE2 2.64Å; K50-E361 PolarHBondContact NZ-OE2 3.43Å
51E98.1Very high93.5Very high0 Ų035.9 Ų35.90%018%0.176CC..EExtended strand (participates in β ladder)trans-98.8129.1164.8-179.1171.6-14300108.6S7 Y28 M29 F49 P54 Y141S7-E51 VanDerWaalsContact CB-OE2 3.26Å; S7-E51 WeakPolarHBondContact CB-OE2 3.42Å; S7-E51 PolarHBondContact OG-OE2 3.38Å; Y28-E51 WeakPolarHBondContact CA-O 3.26Å; Y28-E51 WeakPolarHBondContact CB-O 3.11Å; M29-E51 HydrophobicContact CE-CB 4.28Å; M29-E51 WeakPolarHBondContact CE-OE2 3.35Å; M29-E51 PolarHBondContact N-O 2.88Å; M29-E51 PolarHBondContact O-N 3.03Å; F49-E51 HydrophobicContact CE1-CB 4.05Å; F49-E51 HydrophobicContact CZ-CB 4.17Å; E51-P54 HydrophobicContact CG-CB 4.02Å; E51-Y141 HydrophobicContact CB-CD1 3.92Å; E51-Y141 HydrophobicContact CB-CE1 3.94Å; E51-Y141 HydrophobicContact CG-CD1 3.94Å; E51-Y141 HydrophobicContact CG-CE1 3.57Å; E51-Y141 VanDerWaalsContact OE1-CE1 3.3Å; E51-Y141 WeakPolarHBondContact OE1-CE1 3.42Å; E51-Y141 PolarHBondContact OE1-OH 2.85Å
52Y98.2Very high94.2Very high13 Ų1330.9 Ų30.95%0.05116%0.155CC..EExtended strand (participates in β ladder)trans-93.1141.5178.1-64.3-97.7000109.8K50 F57 H115 L140 R142K50-Y52 HydrophobicContact CD-CD1 4.47Å; K50-Y52 HydrophobicContact CD-CE1 3.89Å; K50-Y52 HydrophobicContact CD-CE2 4.13Å; K50-Y52 VanDerWaalsContact CE-CE1 3.43Å; K50-Y52 HydrophobicContact CG-CD2 4.43Å; K50-Y52 HydrophobicContact CG-CE2 4.16Å; Y52-F57 WeakPolarHBondContact O-CD2 3.46Å; Y52-F57 WeakPolarHBondContact O-CE2 3.48Å; Y52-H115 AromaticContact CD1-CE1 3.73Å; Y52-H115 AromaticContact CD1-NE2 3.13Å; Y52-H115 WeakPolarHBondContact CD1-NE2 3.19Å; Y52-H115 AromaticContact CE1-NE2 3.78Å; Y52-H115 AromaticContact CG-NE2 3.72Å; Y52-L140 HydrophobicContact CD2-CD2 4.35Å; Y52-L140 HydrophobicContact CD2-CG 3.94Å; Y52-L140 HydrophobicContact CG-CD2 4.23Å; Y52-L140 HydrophobicContact CG-CG 4.26Å; Y52-L140 PolarHBondContact N-O 2.83Å; Y52-R142 HydrophobicContact CE2-CB 3.73Å
53C97.4Very high94.7Very high0 Ų030.6 Ų30.60%015%0.145CC..SBendtrans46.847.8174.5-490000114.5D24 F25 A27 M55 V56 F57 H115 L118D24-C53 WeakPolarHBondContact O-CA 3.28Å; F25-C53 VanDerWaalsContact C-SG 3.57Å; F25-C53 PolarHBondContact O-SG 2.89Å; A27-C53 WeakPolarHBondContact O-CA 3.28Å; A27-C53 PolarHBondContact O-N 3.27Å; C53-M55 VanDerWaalsContact C-N 3.28Å; C53-M55 PolarHBondContact O-N 3.31Å; C53-M55 VanDerWaalsContact O-N 3.14Å; C53-V56 HydrophobicContact CB-CB 3.95Å; C53-V56 HydrophobicContact CB-CG2 3.84Å; C53-V56 WeakPolarHBondContact O-CA 3.31Å; C53-V56 WeakPolarHBondContact O-CB 3.48Å; C53-V56 PolarHBondContact O-N 2.93Å; C53-F57 HydrophobicContact CB-CD2 4.09Å; C53-F57 HydrophobicContact CB-CE2 4.05Å; C53-F57 WeakPolarHBondContact O-CD2 3.42Å; C53-F57 PolarHBondContact O-N 3.13Å; C53-H115 PolarHBondContact SG-CE1 3.25Å; C53-L118 HydrophobicContact CB-CD2 3.69Å; C53-L118 VanDerWaalsContact SG-CD2 3.51Å
54P96.2Very high95.1Very high0 Ų029.7 Ų29.70%014%0.141CC..Hα-helixtrans-59.8-35-165.923.5-35.2000113.5L11 E51 K58 I366L11-P54 HydrophobicContact CD1-CB 4.16Å; L11-P54 HydrophobicContact CD2-CB 4Å; E51-P54 HydrophobicContact CG-CB 4.02Å; P54-K58 VanDerWaalsContact O-CB 3.31Å; P54-K58 WeakPolarHBondContact O-CB 3.36Å; P54-K58 PolarHBondContact O-N 3.43Å; P54-I366 HydrophobicContact CG-CD1 3.8Å
55M94.9Very high95.5Very high20 Ų2029.8 Ų29.810%0.09915%0.15CC..Hα-helixtrans-70.3-34.1176-63-54.2-63.600112.7L11 V14 L20 D24 C53 S59L11-M55 HydrophobicContact CD2-SD 4.12Å; V14-M55 HydrophobicContact CG1-CE 4.28Å; V14-M55 HydrophobicContact CG1-SD 3.9Å; L20-M55 HydrophobicContact CD2-CB 4.03Å; D24-M55 HydrophobicContact CB-CB 4.38Å; C53-M55 VanDerWaalsContact C-N 3.28Å; C53-M55 PolarHBondContact O-N 3.31Å; C53-M55 VanDerWaalsContact O-N 3.14Å; M55-S59 PolarHBondContact O-N 2.87Å
56V96.9Very high95.8Very high0 Ų027.7 Ų27.70%014%0.135CC..Hα-helixtrans-67.8-50.7176.1-1720000109.8L20 D24 F25 C53 K58 S59 L60 L118 Y122L20-V56 HydrophobicContact CD1-CB 4.32Å; L20-V56 HydrophobicContact CD1-CG1 4.23Å; L20-V56 HydrophobicContact CD1-CG2 4.17Å; D24-V56 HydrophobicContact CB-CG2 4.05Å; D24-V56 VanDerWaalsContact O-CG2 3.32Å; D24-V56 WeakPolarHBondContact O-CG2 3.35Å; F25-V56 HydrophobicContact CD1-CG1 4.09Å; F25-V56 HydrophobicContact CD1-CG2 3.88Å; F25-V56 HydrophobicContact CD2-CG2 4.27Å; F25-V56 HydrophobicContact CE1-CB 4.44Å; F25-V56 HydrophobicContact CE1-CG1 3.57Å; F25-V56 HydrophobicContact CE1-CG2 3.94Å; F25-V56 HydrophobicContact CE2-CG2 4.34Å; F25-V56 HydrophobicContact CG-CG2 4.04Å; F25-V56 HydrophobicContact CZ-CG1 4.12Å; F25-V56 HydrophobicContact CZ-CG2 4.18Å; C53-V56 HydrophobicContact CB-CB 3.95Å; C53-V56 HydrophobicContact CB-CG2 3.84Å; C53-V56 WeakPolarHBondContact O-CA 3.31Å; C53-V56 WeakPolarHBondContact O-CB 3.48Å; C53-V56 PolarHBondContact O-N 2.93Å; V56-K58 VanDerWaalsContact C-N 3.35Å; V56-K58 PolarHBondContact O-N 3.31Å; V56-S59 CarbonylContact O-C 3.55Å; V56-S59 PolarHBondContact O-N 2.97Å; V56-S59 VanDerWaalsContact O-N 3.1Å; V56-L60 HydrophobicContact CG1-CD1 4.35Å; V56-L60 WeakPolarHBondContact O-CG 3.21Å; V56-L60 PolarHBondContact O-N 2.82Å; V56-L118 HydrophobicContact CB-CD2 4.42Å; V56-L118 HydrophobicContact CG1-CD1 4.07Å; V56-L118 HydrophobicContact CG1-CD2 4.12Å; V56-L118 HydrophobicContact CG1-CG 4.07Å; V56-Y122 HydrophobicContact CG1-CD2 4.12Å; V56-Y122 HydrophobicContact CG1-CG 4.45Å
57F97.2Very high96Very high0 Ų025.4 Ų25.40%013%0.132CC..Hα-helixtrans-66.5-33.6178-73.2-71.2000113Y52 C53 L60 R61 M114 L118 F137 L140Y52-F57 WeakPolarHBondContact O-CD2 3.46Å; Y52-F57 WeakPolarHBondContact O-CE2 3.48Å; C53-F57 HydrophobicContact CB-CD2 4.09Å; C53-F57 HydrophobicContact CB-CE2 4.05Å; C53-F57 WeakPolarHBondContact O-CD2 3.42Å; C53-F57 PolarHBondContact O-N 3.13Å; F57-L60 HydrophobicContact CD1-CD1 3.89Å; F57-L60 HydrophobicContact CE1-CD1 4.17Å; F57-L60 PolarHBondContact O-N 3.29Å; F57-R61 WeakPolarHBondContact O-CG 3.14Å; F57-R61 PolarHBondContact O-N 2.85Å; F57-M114 HydrophobicContact CZ-CE 4.37Å; F57-L118 HydrophobicContact CE1-CD1 4.45Å; F57-L118 HydrophobicContact CE2-CD2 4.44Å; F57-L118 HydrophobicContact CZ-CD1 4.15Å; F57-F137 HydrophobicContact CE1-CB 3.97Å; F57-L140 HydrophobicContact CD2-CB 4.41Å; F57-L140 HydrophobicContact CE2-CB 3.55Å; F57-L140 HydrophobicContact CZ-CB 3.6Å
58K95Very high95.9Very high48 Ų4828.8 Ų28.821%0.20915%0.147CC..Hα-helixtrans-58.4-48.9168.2-169.8-150.6171.8-58.80110.9P54 V56 L60 R61 D62P54-K58 VanDerWaalsContact O-CB 3.31Å; P54-K58 WeakPolarHBondContact O-CB 3.36Å; P54-K58 PolarHBondContact O-N 3.43Å; V56-K58 VanDerWaalsContact C-N 3.35Å; V56-K58 PolarHBondContact O-N 3.31Å; K58-L60 VanDerWaalsContact C-N 3.31Å; K58-L60 PolarHBondContact O-N 3.41Å; K58-R61 PolarHBondContact O-N 3.45Å; K58-D62 IonicContact NZ-OD1 3.75Å; K58-D62 PolarHBondContact NZ-OD1 2.69Å; K58-D62 IonicContact NZ-OD2 3.99Å; K58-D62 PolarHBondContact NZ-OD2 3.38Å; K58-D62 PolarHBondContact O-N 2.77Å
59S95Very high95.8Very high19 Ų1931.3 Ų31.313%0.13316%0.161CC..Hα-helixtrans-66.4-31.9179.2-172.70000113M55 V56 R63 Y122M55-S59 PolarHBondContact O-N 2.87Å; V56-S59 CarbonylContact O-C 3.55Å; V56-S59 PolarHBondContact O-N 2.97Å; V56-S59 VanDerWaalsContact O-N 3.1Å; S59-R63 WeakPolarHBondContact O-CB 3.19Å; S59-R63 VanDerWaalsContact O-CG 3.23Å; S59-R63 WeakPolarHBondContact O-CG 3.39Å; S59-R63 PolarHBondContact O-N 2.72Å; S59-Y122 PolarHBondContact OG-OH 2.84Å
60L97.2Very high95.6Very high0 Ų035.2 Ų35.20%018%0.183CC..Hα-helixtrans-64.7-46.4171.1-73.3169.8000111.5V56 F57 K58 D62 R63 F64 L118 Y121 Y122 I125V56-L60 HydrophobicContact CG1-CD1 4.35Å; V56-L60 WeakPolarHBondContact O-CG 3.21Å; V56-L60 PolarHBondContact O-N 2.82Å; F57-L60 HydrophobicContact CD1-CD1 3.89Å; F57-L60 HydrophobicContact CE1-CD1 4.17Å; F57-L60 PolarHBondContact O-N 3.29Å; K58-L60 VanDerWaalsContact C-N 3.31Å; K58-L60 PolarHBondContact O-N 3.41Å; L60-D62 VanDerWaalsContact C-N 3.34Å; L60-D62 PolarHBondContact O-N 2.81Å; L60-R63 PolarHBondContact O-N 3.45Å; L60-R63 VanDerWaalsContact O-N 3.09Å; L60-F64 HydrophobicContact CB-CD2 4.23Å; L60-F64 HydrophobicContact CB-CE2 3.99Å; L60-F64 HydrophobicContact CD2-CE2 4.05Å; L60-F64 HydrophobicContact CD2-CZ 4.3Å; L60-F64 WeakPolarHBondContact O-CD2 3.42Å; L60-F64 WeakPolarHBondContact O-CG 3.37Å; L60-F64 PolarHBondContact O-N 2.78Å; L60-L118 HydrophobicContact CD1-CD1 4.33Å; L60-Y121 HydrophobicContact CD1-CD1 4.28Å; L60-Y121 HydrophobicContact CD1-CE1 3.93Å; L60-Y121 HydrophobicContact CD2-CD1 4.28Å; L60-Y121 HydrophobicContact CD2-CE1 3.85Å; L60-Y122 HydrophobicContact CD2-CD2 3.86Å; L60-Y122 HydrophobicContact CG-CD2 4.1Å; L60-I125 HydrophobicContact CD2-CB 4.22Å; L60-I125 HydrophobicContact CD2-CG1 4.25Å; L60-I125 HydrophobicContact CD2-CG2 4.03Å
61R96.3Very high95.5Very high10 Ų1035 Ų354%0.03818%0.182CC..Hα-helixtrans-55.7-48.1173.5-71-175.3-62.6-113.210.8111.4F57 K58 R63 F64 G65 V66 L138F57-R61 WeakPolarHBondContact O-CG 3.14Å; F57-R61 PolarHBondContact O-N 2.85Å; K58-R61 PolarHBondContact O-N 3.45Å; R61-R63 VanDerWaalsContact C-N 3.29Å; R61-R63 PolarHBondContact O-N 3.06Å; R61-F64 PolarHBondContact O-N 3.12Å; R61-G65 PolarHBondContact O-N 2.61Å; R61-V66 HydrophobicContact CB-CB 4.15Å; R61-V66 HydrophobicContact CB-CG1 4.37Å; R61-V66 HydrophobicContact CG-CB 4.5Å; R61-V66 HydrophobicContact CG-CG1 4.35Å; R61-V66 PolarHBondContact O-N 2.69Å; R61-L138 WeakPolarHBondContact CD-O 3.41Å; R61-L138 HydrophobicContact CG-CB 3.99Å; R61-L138 HydrophobicContact CG-CD2 4.11Å; R61-L138 PolarHBondContact NH1-O 2.99Å
62D94Very high95.3Very high81 Ų8139 Ų3943%0.43320%0.197SC..Hα-helixtrans-57.9-39.4176.2-58-23.7000111.6K58 L60K58-D62 IonicContact NZ-OD1 3.75Å; K58-D62 PolarHBondContact NZ-OD1 2.69Å; K58-D62 IonicContact NZ-OD2 3.99Å; K58-D62 PolarHBondContact NZ-OD2 3.38Å; K58-D62 PolarHBondContact O-N 2.77Å; L60-D62 VanDerWaalsContact C-N 3.34Å; L60-D62 PolarHBondContact O-N 2.81Å
63R94.4Very high95.2Very high102 Ų10240 Ų4039%0.38520%0.203SC..Hα-helixtrans-74.8-29.5179.3-74.9173.3-171.7-67.1-7.4114.5S59 L60 R61 G65 Y122 I125 V126S59-R63 WeakPolarHBondContact O-CB 3.19Å; S59-R63 VanDerWaalsContact O-CG 3.23Å; S59-R63 WeakPolarHBondContact O-CG 3.39Å; S59-R63 PolarHBondContact O-N 2.72Å; L60-R63 PolarHBondContact O-N 3.45Å; L60-R63 VanDerWaalsContact O-N 3.09Å; R61-R63 VanDerWaalsContact C-N 3.29Å; R61-R63 PolarHBondContact O-N 3.06Å; R63-G65 VanDerWaalsContact C-N 3.27Å; R63-Y122 PolarHBondContact NE-OH 3.45Å; R63-Y122 PolarHBondContact NH2-OH 3.12Å; R63-I125 HydrophobicContact CB-CG2 4.33Å; R63-V126 VanDerWaalsContact CZ-CG2 3.48Å
64F96Very high95.1Very high13 Ų1340 Ų406%0.05720%0.203CC..THydrogen-bonded Turntrans-87.27.6177.7-65.9-48.3000113.5L60 R61 V66 Y121 I125 Q136 L138 R156L60-F64 HydrophobicContact CB-CD2 4.23Å; L60-F64 HydrophobicContact CB-CE2 3.99Å; L60-F64 HydrophobicContact CD2-CE2 4.05Å; L60-F64 HydrophobicContact CD2-CZ 4.3Å; L60-F64 WeakPolarHBondContact O-CD2 3.42Å; L60-F64 WeakPolarHBondContact O-CG 3.37Å; L60-F64 PolarHBondContact O-N 2.78Å; R61-F64 PolarHBondContact O-N 3.12Å; F64-V66 HydrophobicContact CB-CG2 4.13Å; F64-V66 PolarHBondContact O-N 2.91Å; F64-Y121 HydrophobicContact CZ-CE1 4.49Å; F64-Y121 WeakPolarHBondContact CZ-OH 3.11Å; F64-I125 HydrophobicContact CD1-CG2 4.4Å; F64-I125 HydrophobicContact CE1-CD1 3.82Å; F64-I125 HydrophobicContact CE1-CG1 4.18Å; F64-I125 HydrophobicContact CE1-CG2 3.6Å; F64-I125 HydrophobicContact CZ-CB 4.42Å; F64-I125 HydrophobicContact CZ-CD1 3.75Å; F64-I125 HydrophobicContact CZ-CG1 3.79Å; F64-I125 HydrophobicContact CZ-CG2 3.71Å; F64-Q136 HydrophobicContact CD1-CB 4.12Å; F64-Q136 HydrophobicContact CD1-CG 3.61Å; F64-Q136 HydrophobicContact CD2-CB 3.85Å; F64-Q136 HydrophobicContact CD2-CG 4.28Å; F64-Q136 HydrophobicContact CE1-CB 4.05Å; F64-Q136 HydrophobicContact CE1-CG 3.52Å; F64-Q136 HydrophobicContact CE2-CB 3.77Å; F64-Q136 HydrophobicContact CE2-CG 4.19Å; F64-Q136 HydrophobicContact CG-CB 4.03Å; F64-Q136 HydrophobicContact CG-CG 4Å; F64-Q136 HydrophobicContact CZ-CB 3.87Å; F64-Q136 HydrophobicContact CZ-CG 3.82Å; F64-L138 HydrophobicContact CB-CD2 4.5Å; F64-L138 HydrophobicContact CD2-CD2 3.67Å; F64-L138 HydrophobicContact CE2-CD2 4.38Å; F64-L138 HydrophobicContact CG-CD2 4.49Å; F64-R156 PolarHBondContact O-NH2 3.06Å
65G94.7Very high95Very high49 Ų4940.3 Ų40.351%0.50520%0.204SC..THydrogen-bonded Turntrans61.430.4-17700000112.8R61 R63R61-G65 PolarHBondContact O-N 2.61Å; R63-G65 VanDerWaalsContact C-N 3.27Å
66V95Very high94.9Very high10 Ų1040.2 Ų40.26%0.06121%0.205CC..  trans-88.3109.8174.8173.50000107.7R61 F64 Y71 F101 L138 R156R61-V66 HydrophobicContact CB-CB 4.15Å; R61-V66 HydrophobicContact CB-CG1 4.37Å; R61-V66 HydrophobicContact CG-CB 4.5Å; R61-V66 HydrophobicContact CG-CG1 4.35Å; R61-V66 PolarHBondContact O-N 2.69Å; F64-V66 HydrophobicContact CB-CG2 4.13Å; F64-V66 PolarHBondContact O-N 2.91Å; V66-Y71 HydrophobicContact CG1-CD2 3.98Å; V66-Y71 HydrophobicContact CG1-CG 4.31Å; V66-F101 HydrophobicContact CG1-CE1 4.14Å; V66-F101 HydrophobicContact CG1-CZ 3.86Å; V66-F101 HydrophobicContact CG2-CE1 4.22Å; V66-L138 HydrophobicContact CG2-CD1 4.19Å; V66-L138 HydrophobicContact CG2-CD2 3.98Å; V66-R156 VanDerWaalsContact CG2-NH2 3.29Å
67D93.3Very high94.6Very high78 Ų7845.8 Ų45.842%0.41723%0.226SC..  trans-62.7145.5174178.7-103.3000111.1M69 D70 Y71D67-M69 WeakPolarHBondContact OD1-CA 3.46Å; D67-M69 WeakPolarHBondContact OD1-CB 3.37Å; D67-M69 PolarHBondContact OD1-N 2.74Å; D67-D70 HydrophobicContact CB-CB 4.05Å; D67-D70 PolarHBondContact OD1-N 2.8Å; D67-Y71 WeakPolarHBondContact O-CB 3.31Å; D67-Y71 PolarHBondContact O-N 3.39Å
68K92.8Very high94.4Very high87 Ų8747.1 Ų47.138%0.37823%0.232SC..Hα-helixtrans-64.4-46.9-178.8179.3-165.1170.9-159.60111.3F8 N12 W72F8-K68 HydrophobicContact CD1-CG 3.92Å; F8-K68 HydrophobicContact CE1-CB 4.49Å; F8-K68 HydrophobicContact CE1-CG 3.53Å; F8-K68 VanDerWaalsContact CE1-O 3.26Å; F8-K68 WeakPolarHBondContact CE1-O 3.41Å; N12-K68 VanDerWaalsContact OD1-CE 3.24Å; N12-K68 WeakPolarHBondContact OD1-CE 3.44Å; N12-K68 PolarHBondContact OD1-NZ 2.65Å; K68-W72 WeakPolarHBondContact O-CB 3.45Å; K68-W72 PolarHBondContact O-N 3.13Å
69M93.9Very high94.2Very high115 Ų11551.2 Ų51.257%0.56725%0.252SS*.Hα-helixtrans-72.5-40.9-177.5-53-57.5-10100109.9D67 Y71 W72 D73D67-M69 WeakPolarHBondContact OD1-CA 3.46Å; D67-M69 WeakPolarHBondContact OD1-CB 3.37Å; D67-M69 PolarHBondContact OD1-N 2.74Å; M69-Y71 PolarHBondContact O-N 2.89Å; M69-W72 PolarHBondContact O-N 3.12Å; M69-D73 VanDerWaalsContact O-CB 3.24Å; M69-D73 WeakPolarHBondContact O-CB 3.31Å; M69-D73 PolarHBondContact O-N 3.46Å
70D93.2Very high94.1Very high90 Ų9051 Ų5148%0.48125%0.25SS..Hα-helixtrans-57.8-46.3174-72.3-15.5000112.2D67 S74D67-D70 HydrophobicContact CB-CB 4.05Å; D67-D70 PolarHBondContact OD1-N 2.8Å; D70-S74 VanDerWaalsContact O-CB 3.3Å; D70-S74 WeakPolarHBondContact O-CB 3.36Å; D70-S74 PolarHBondContact O-N 3.23Å; D70-S74 PolarHBondContact O-OG 2.97Å
71Y95.7Very high93.8Very high0 Ų056.8 Ų56.80%028%0.28CS..Hα-helixtrans-62.7-46176.3-177-87.3000112.1I4 F8 V66 D67 M69 F75 F101 L138 Y141 V154I4-Y71 HydrophobicContact CG2-CE1 4.23Å; F8-Y71 HydrophobicContact CE1-CD1 4.33Å; F8-Y71 AromaticContact CE2-CD1 3.8Å; F8-Y71 HydrophobicContact CE2-CD1 3.8Å; F8-Y71 AromaticContact CE2-CE1 3.9Å; F8-Y71 HydrophobicContact CE2-CE1 3.9Å; F8-Y71 AromaticContact CZ-CD1 3.38Å; F8-Y71 HydrophobicContact CZ-CD1 3.38Å; F8-Y71 AromaticContact CZ-CE1 3.95Å; F8-Y71 HydrophobicContact CZ-CE1 3.95Å; F8-Y71 HydrophobicContact CZ-CG 4.32Å; V66-Y71 HydrophobicContact CG1-CD2 3.98Å; V66-Y71 HydrophobicContact CG1-CG 4.31Å; D67-Y71 WeakPolarHBondContact O-CB 3.31Å; D67-Y71 PolarHBondContact O-N 3.39Å; M69-Y71 PolarHBondContact O-N 2.89Å; Y71-F75 HydrophobicContact CD1-CD2 4.31Å; Y71-F75 HydrophobicContact CD2-CD2 4.47Å; Y71-F75 HydrophobicContact CD2-CE2 4.21Å; Y71-F75 HydrophobicContact CE1-CD2 4.05Å; Y71-F75 HydrophobicContact CE1-CE2 4.31Å; Y71-F75 HydrophobicContact CE2-CD2 4.21Å; Y71-F75 AromaticContact CE2-CE2 3.72Å; Y71-F75 HydrophobicContact CE2-CE2 3.72Å; Y71-F75 AromaticContact CZ-CE2 3.79Å; Y71-F75 WeakPolarHBondContact O-CD2 3.44Å; Y71-F101 HydrophobicContact CD2-CD1 4.49Å; Y71-F101 HydrophobicContact CD2-CD2 4.3Å; Y71-F101 HydrophobicContact CD2-CE1 4.28Å; Y71-F101 HydrophobicContact CD2-CE2 4.08Å; Y71-F101 HydrophobicContact CD2-CZ 4.08Å; Y71-L138 HydrophobicContact CD2-CB 4.43Å; Y71-L138 HydrophobicContact CD2-CD1 4.22Å; Y71-L138 HydrophobicContact CE2-CB 3.66Å; Y71-L138 HydrophobicContact CE2-CD1 4Å; Y71-L138 HydrophobicContact CE2-CG 4.49Å; Y71-Y141 PolarHBondContact OH-OH 3.19Å; Y71-V154 HydrophobicContact CE2-CG1 3.85Å; Y71-V154 WeakPolarHBondContact OH-CG1 3.49Å
72W95.1Very high93.3Very high84 Ų8462.8 Ų62.832%0.31830%0.303SS..Hα-helixtrans-59.3-53.2178.2175.186.8000110.7N5 F8 K68 M69 S74 F75 T76N5-W72 PolarHBondContact OD1-NE1 3.47Å; F8-W72 HydrophobicContact CD1-CB 3.8Å; F8-W72 AromaticContact CD1-CD1 3.98Å; F8-W72 HydrophobicContact CD1-CG 4.21Å; F8-W72 HydrophobicContact CE1-CB 3.9Å; F8-W72 HydrophobicContact CG-CB 4.47Å; F8-W72 AromaticContact CG-CD1 3.91Å; K68-W72 WeakPolarHBondContact O-CB 3.45Å; K68-W72 PolarHBondContact O-N 3.13Å; M69-W72 PolarHBondContact O-N 3.12Å; W72-S74 VanDerWaalsContact C-N 3.33Å; W72-S74 PolarHBondContact O-N 3.14Å; W72-F75 PolarHBondContact O-N 3.3Å; W72-T76 HydrophobicContact CD2-CG2 4.33Å; W72-T76 HydrophobicContact CG-CG2 4.34Å; W72-T76 WeakPolarHBondContact O-CG2 3.47Å; W72-T76 PolarHBondContact O-N 3.1Å; W72-T76 PolarHBondContact O-OG1 3.17Å
73D94.9Very high92.6Very high33 Ų3361.1 Ų61.118%0.17629%0.294CS..Hα-helixtrans-58.1-44.9-176.7-162.365.5000111.7M69 F75 T76 R77 Y97M69-D73 VanDerWaalsContact O-CB 3.24Å; M69-D73 WeakPolarHBondContact O-CB 3.31Å; M69-D73 PolarHBondContact O-N 3.46Å; D73-F75 PolarHBondContact O-N 3.26Å; D73-T76 PolarHBondContact O-N 2.92Å; D73-T76 VanDerWaalsContact O-N 3.16Å; D73-R77 VanDerWaalsContact CG-NE 3.31Å; D73-R77 VanDerWaalsContact CG-NH2 3.32Å; D73-R77 WeakPolarHBondContact O-CB 3.43Å; D73-R77 PolarHBondContact O-N 3.19Å; D73-R77 IonicContact OD1-CZ 3.77Å; D73-R77 VanDerWaalsContact OD1-CZ 3.22Å; D73-R77 IonicContact OD1-NE 2.74Å; D73-R77 PolarHBondContact OD1-NE 3.38Å; D73-R77 VanDerWaalsContact OD1-NE 3.09Å; D73-R77 IonicContact OD1-NH2 2.69Å; D73-R77 PolarHBondContact OD1-NH2 3.47Å; D73-R77 IonicContact OD2-CZ 2.76Å; D73-R77 IonicContact OD2-NE 2.99Å; D73-R77 PolarHBondContact OD2-NE 3.45Å; D73-R77 IonicContact OD2-NH2 3.22Å; D73-R77 PolarHBondContact OD2-NH2 2.83Å; D73-Y97 PolarHBondContact OD2-OH 3.45Å
74S94.7Very high91.1Very high1 Ų161.6 Ų61.61%0.00731%0.313CS..Hα-helixtrans-53.2-29.7176.3-60.30000114D70 W72 T96 N98 F101D70-S74 VanDerWaalsContact O-CB 3.3Å; D70-S74 WeakPolarHBondContact O-CB 3.36Å; D70-S74 PolarHBondContact O-N 3.23Å; D70-S74 PolarHBondContact O-OG 2.97Å; W72-S74 VanDerWaalsContact C-N 3.33Å; W72-S74 PolarHBondContact O-N 3.14Å; S74-T96 VanDerWaalsContact O-CB 3.29Å; S74-T96 WeakPolarHBondContact O-CB 3.19Å; S74-T96 VanDerWaalsContact O-CG2 3.24Å; S74-T96 WeakPolarHBondContact O-CG2 3.24Å; S74-N98 PolarHBondContact OG-ND2 3.25Å; S74-F101 WeakPolarHBondContact OG-CE2 3.25Å
75F94.3Very high89.2Confident7 Ų764.4 Ų64.43%0.03133%0.331CS..Hα-helixtrans-108.2-7.5-177.4-79.6-70.1000115M1 I4 Y71 W72 D73 P80 T96 F101 A103 V154M1-F75 WeakPolarHBondContact CA-O 3.46Å; M1-F75 WeakPolarHBondContact CG-O 3.23Å; I4-F75 HydrophobicContact CD1-CB 3.76Å; I4-F75 HydrophobicContact CD1-CD1 3.86Å; I4-F75 HydrophobicContact CD1-CD2 4.1Å; I4-F75 HydrophobicContact CD1-CG 3.63Å; I4-F75 HydrophobicContact CG2-CB 4.28Å; Y71-F75 HydrophobicContact CD1-CD2 4.31Å; Y71-F75 HydrophobicContact CD2-CD2 4.47Å; Y71-F75 HydrophobicContact CD2-CE2 4.21Å; Y71-F75 HydrophobicContact CE1-CD2 4.05Å; Y71-F75 HydrophobicContact CE1-CE2 4.31Å; Y71-F75 HydrophobicContact CE2-CD2 4.21Å; Y71-F75 AromaticContact CE2-CE2 3.72Å; Y71-F75 HydrophobicContact CE2-CE2 3.72Å; Y71-F75 AromaticContact CZ-CE2 3.79Å; Y71-F75 WeakPolarHBondContact O-CD2 3.44Å; W72-F75 PolarHBondContact O-N 3.3Å; D73-F75 PolarHBondContact O-N 3.26Å; F75-P80 HydrophobicContact CD1-CG 4.07Å; F75-P80 HydrophobicContact CE1-CG 4.49Å; F75-T96 HydrophobicContact CD1-CG2 3.74Å; F75-T96 HydrophobicContact CD2-CG2 4.16Å; F75-T96 HydrophobicContact CE1-CG2 3.45Å; F75-T96 VanDerWaalsContact CE1-CG2 3.45Å; F75-T96 HydrophobicContact CE2-CG2 3.88Å; F75-T96 HydrophobicContact CG-CG2 4.07Å; F75-T96 HydrophobicContact CZ-CG2 3.5Å; F75-F101 HydrophobicContact CE2-CB 3.78Å; F75-F101 AromaticContact CE2-CD2 3.95Å; F75-F101 HydrophobicContact CE2-CD2 3.95Å; F75-F101 HydrophobicContact CE2-CG 4.05Å; F75-F101 HydrophobicContact CZ-CB 3.71Å; F75-F101 HydrophobicContact CZ-CG 4.47Å; F75-A103 HydrophobicContact CE1-CB 4.29Å; F75-V154 HydrophobicContact CE1-CG2 4.45Å; F75-V154 HydrophobicContact CE2-CG1 3.71Å; F75-V154 HydrophobicContact CZ-CB 4.42Å; F75-V154 HydrophobicContact CZ-CG1 3.47Å; F75-V154 VanDerWaalsContact CZ-CG1 3.47Å; F75-V154 HydrophobicContact CZ-CG2 4Å
76T92.8Very high87.3Confident17 Ų1765.5 Ų65.510%0.10432%0.32CS..Hα-helixtrans-118.8-32.5-176.4600000113.9M1 N5 W72 D73M1-T76 WeakPolarHBondContact CE-O 3.43Å; N5-T76 HydrophobicContact CB-CG2 4.18Å; W72-T76 HydrophobicContact CD2-CG2 4.33Å; W72-T76 HydrophobicContact CG-CG2 4.34Å; W72-T76 WeakPolarHBondContact O-CG2 3.47Å; W72-T76 PolarHBondContact O-N 3.1Å; W72-T76 PolarHBondContact O-OG1 3.17Å; D73-T76 PolarHBondContact O-N 2.92Å; D73-T76 VanDerWaalsContact O-N 3.16Å
77R91.6Very high84.8Confident118 Ų11867.7 Ų67.745%0.44534%0.344SS..SBendtrans-66-44-176.4-174-175.3-67.7-82.2-10113.1D73 Y97D73-R77 VanDerWaalsContact CG-NE 3.31Å; D73-R77 VanDerWaalsContact CG-NH2 3.32Å; D73-R77 WeakPolarHBondContact O-CB 3.43Å; D73-R77 PolarHBondContact O-N 3.19Å; D73-R77 IonicContact OD1-CZ 3.77Å; D73-R77 VanDerWaalsContact OD1-CZ 3.22Å; D73-R77 IonicContact OD1-NE 2.74Å; D73-R77 PolarHBondContact OD1-NE 3.38Å; D73-R77 VanDerWaalsContact OD1-NE 3.09Å; D73-R77 IonicContact OD1-NH2 2.69Å; D73-R77 PolarHBondContact OD1-NH2 3.47Å; D73-R77 IonicContact OD2-CZ 2.76Å; D73-R77 IonicContact OD2-NE 2.99Å; D73-R77 PolarHBondContact OD2-NE 3.45Å; D73-R77 IonicContact OD2-NH2 3.22Å; D73-R77 PolarHBondContact OD2-NH2 2.83Å; R77-Y97 HydrophobicContact CB-CE1 3.94Å
78H91.7Very high82.7Confident27 Ų2772.5 Ų72.513%0.12536%0.362CS..SBendtrans-137.5155.1177.3-64.6-76.1000110.7P80 Y97H78-P80 WeakPolarHBondContact O-CD 3.44Å; H78-Y97 HydrophobicContact CB-CD1 3.76Å; H78-Y97 HydrophobicContact CB-CD2 4.49Å; H78-Y97 HydrophobicContact CB-CG 3.75Å; H78-Y97 AromaticContact CD2-CD2 3.69Å; H78-Y97 AromaticContact CD2-CE2 3.91Å; H78-Y97 AromaticContact CD2-CG 3.81Å
79Q92.1Very high80.7Confident135 Ų13573 Ų7363%0.63138%0.376SS*.PPolyproline II helixtrans-64.7126.7177.4-171.9176.217.500110.9M1M1-Q79 HydrophobicContact SD-CB 4.1Å; M1-Q79 HydrophobicContact SD-CG 4.22Å
80P92.4Very high79.1Confident15 Ų1571.1 Ų71.110%0.09739%0.387CS..PPolyproline II helixtrans-59.3139170.5-25.135.8000111.6F75 H78 L94 V95F75-P80 HydrophobicContact CD1-CG 4.07Å; F75-P80 HydrophobicContact CE1-CG 4.49Å; H78-P80 WeakPolarHBondContact O-CD 3.44Å; P80-L94 HydrophobicContact CB-CB 4.17Å; P80-L94 HydrophobicContact CB-CD2 4.35Å; P80-V95 CarbonylContact C-O 3.56Å; P80-V95 VanDerWaalsContact CA-O 3.25Å; P80-V95 WeakPolarHBondContact CA-O 3.48Å; P80-V95 WeakPolarHBondContact CB-O 3.37Å
81L90.4Very high78.2Confident121 Ų12167.6 Ų67.663%0.63437%0.369SS*.EExtended strand (participates in β ladder)trans-93.2144.5-176.5-60177.7000110.9D83 L94 V95L81-D83 PolarHBondContact O-N 2.95Å; L81-L94 CarbonylContact O-C 3.49Å; L81-L94 WeakPolarHBondContact O-CA 3.26Å; L81-V95 PolarHBondContact N-O 3.13Å; L81-V95 PolarHBondContact O-N 3Å
82W86.4Confident77.7Confident136 Ų13674 Ų7452%0.51540%0.397SS..EExtended strand (participates in β ladder)trans-74.4123.6174.4-67.5101.2000110.7S84 K92 L94W82-S84 PolarHBondContact O-N 3.2Å; W82-S84 PolarHBondContact O-OG 3.45Å; W82-K92 HydrophobicContact CE3-CB 3.92Å; W82-K92 HydrophobicContact CE3-CD 4.36Å; W82-K92 HydrophobicContact CH2-CD 4.4Å; W82-K92 HydrophobicContact CZ3-CB 3.51Å; W82-K92 HydrophobicContact CZ3-CD 3.95Å; W82-K92 HydrophobicContact CZ3-CG 4.38Å; W82-L94 HydrophobicContact CB-CD2 4.46Å; W82-L94 HydrophobicContact CD2-CD2 3.4Å; W82-L94 VanDerWaalsContact CD2-CD2 3.4Å; W82-L94 HydrophobicContact CD2-CG 3.99Å; W82-L94 HydrophobicContact CE3-CD2 3.67Å; W82-L94 HydrophobicContact CE3-CG 3.7Å; W82-L94 HydrophobicContact CG-CD2 3.76Å; W82-L94 HydrophobicContact CH2-CD1 4.04Å; W82-L94 HydrophobicContact CH2-CD2 4.27Å; W82-L94 HydrophobicContact CH2-CG 4.03Å; W82-L94 HydrophobicContact CZ2-CD1 4.29Å; W82-L94 HydrophobicContact CZ2-CD2 4.06Å; W82-L94 HydrophobicContact CZ2-CG 4.3Å; W82-L94 HydrophobicContact CZ3-CD1 4.18Å; W82-L94 HydrophobicContact CZ3-CD2 4.08Å; W82-L94 HydrophobicContact CZ3-CG 3.71Å
83D79.9Confident77.5Confident46 Ų4671.3 Ų71.325%0.24639%0.387CS..  trans-70.395.6169.6176.810.8000109.3L81 T85 R86 F93 V95L81-D83 PolarHBondContact O-N 2.95Å; D83-T85 PolarHBondContact O-N 2.9Å; D83-T85 VanDerWaalsContact OD1-CB 3.28Å; D83-T85 WeakPolarHBondContact OD1-CB 3.43Å; D83-T85 WeakPolarHBondContact OD1-CG2 3.31Å; D83-T85 PolarHBondContact OD1-N 3.17Å; D83-T85 PolarHBondContact OD1-OG1 2.78Å; D83-T85 PolarHBondContact OD2-OG1 2.71Å; D83-R86 IonicContact OD2-NE 3.96Å; D83-F93 HydrophobicContact CB-CB 4.18Å; D83-F93 PolarHBondContact N-O 3.44Å; D83-V95 HydrophobicContact CB-CG2 4.25Å
84S62Low77.3Confident112 Ų11271.2 Ų71.278%0.78339%0.387SS*.THydrogen-bonded Turntrans-73.5-8.3-179.8-61.20000113W82W82-S84 PolarHBondContact O-N 3.2Å; W82-S84 PolarHBondContact O-OG 3.45Å
85T56.4Low77.3Confident71 Ų7172.6 Ų72.644%0.43640%0.395SS..THydrogen-bonded Turntrans-76-29.1-176.874.40000112.7D83 G87 K187D83-T85 PolarHBondContact O-N 2.9Å; D83-T85 VanDerWaalsContact OD1-CB 3.28Å; D83-T85 WeakPolarHBondContact OD1-CB 3.43Å; D83-T85 WeakPolarHBondContact OD1-CG2 3.31Å; D83-T85 PolarHBondContact OD1-N 3.17Å; D83-T85 PolarHBondContact OD1-OG1 2.78Å; D83-T85 PolarHBondContact OD2-OG1 2.71Å; T85-G87 VanDerWaalsContact C-N 3.33Å; T85-G87 PolarHBondContact O-N 3.32Å; T85-G87 VanDerWaalsContact O-N 3.16Å; T85-K187 PolarHBondContact O-NZ 3.24Å
86R54.4Low77.3Confident73 Ų7372.4 Ų72.428%0.27540%0.395SS..  trans-88.954.6-179.2-67.6-173.5-171.5-117.43.8113.5D83 K88 F93D83-R86 IonicContact OD2-NE 3.96Å; R86-K88 PolarHBondContact O-N 2.94Å; R86-F93 HydrophobicContact CB-CD2 4.27Å
87G43.8Very low77.3Confident55 Ų5574.7 Ų74.757%0.56740%0.402SS*.  trans-89.294.9176.800000115T85T85-G87 VanDerWaalsContact C-N 3.33Å; T85-G87 PolarHBondContact O-N 3.32Å; T85-G87 VanDerWaalsContact O-N 3.16Å
88K48.3Very low77.3Confident179 Ų17970.1 Ų70.178%0.77839%0.386SS*.SBendtrans179.7-28149.1-109.5-179-179.7-175.70113.8R86R86-K88 PolarHBondContact O-N 2.94Å
89S51.3Low77.4Confident97 Ų9776.5 Ų76.568%0.67841%0.409SS*.SBendtrans-77.4147.4171.2-169.90000110.2S91S89-S91 PolarHBondContact O-N 2.94Å
90G59.2Low77.5Confident77 Ų7771.9 Ų71.979%0.79439%0.388SS*.SBendtrans-66.3-16.7-176.700000114.7K92G90-K92 PolarHBondContact O-N 3.1Å
91S74.5Confident77.7Confident16 Ų1671.2 Ų71.211%0.11238%0.383CS..  trans-78113.7174.3165.10000111.1S89 K104 T105S89-S91 PolarHBondContact O-N 2.94Å; S91-K104 WeakPolarHBondContact OG-CE 3.3Å; S91-K104 WeakPolarHBondContact OG-CG 3.48Å; S91-T105 WeakPolarHBondContact CB-O 3.46Å; S91-T105 PolarHBondContact OG-O 2.77Å; S91-T105 VanDerWaalsContact OG-O 3.09Å
92K85Confident77.9Confident133 Ų13366.2 Ų66.258%0.57836%0.358SS*.  trans-88.4151.6171-60.5178.1-177175.70110.7W82 G90 T105W82-K92 HydrophobicContact CE3-CB 3.92Å; W82-K92 HydrophobicContact CE3-CD 4.36Å; W82-K92 HydrophobicContact CH2-CD 4.4Å; W82-K92 HydrophobicContact CZ3-CB 3.51Å; W82-K92 HydrophobicContact CZ3-CD 3.95Å; W82-K92 HydrophobicContact CZ3-CG 4.38Å; G90-K92 PolarHBondContact O-N 3.1Å; K92-T105 PolarHBondContact O-N 3.1Å; K92-T105 PolarHBondContact O-OG1 2.72Å
93F90.6Very high78.3Confident28 Ų2859.9 Ų59.912%0.12334%0.335CS..EExtended strand (participates in β ladder)trans-119.1136.7177.3-64.4-93.6000110.5D83 R86 V102 K104D83-F93 HydrophobicContact CB-CB 4.18Å; D83-F93 PolarHBondContact N-O 3.44Å; R86-F93 HydrophobicContact CB-CD2 4.27Å; F93-V102 HydrophobicContact CB-CG1 4.35Å; F93-V102 HydrophobicContact CD1-CG1 3.6Å; F93-V102 HydrophobicContact CE1-CG1 4.41Å; F93-V102 HydrophobicContact CG-CG1 4.44Å; F93-K104 HydrophobicContact CD1-CB 3.92Å; F93-K104 HydrophobicContact CD1-CG 3.99Å; F93-K104 HydrophobicContact CE1-CB 3.81Å; F93-K104 HydrophobicContact CE1-CD 3.82Å; F93-K104 HydrophobicContact CE1-CG 3.53Å; F93-K104 HydrophobicContact CZ-CD 4.05Å; F93-K104 HydrophobicContact CZ-CG 3.96Å
94L92.6Very high79Confident31 Ų3158.3 Ų58.316%0.16233%0.325CS..EExtended strand (participates in β ladder)trans-107.4141.5165.6-75.1164.9000108.6P80 L81 W82 V102 A103P80-L94 HydrophobicContact CB-CB 4.17Å; P80-L94 HydrophobicContact CB-CD2 4.35Å; L81-L94 CarbonylContact O-C 3.49Å; L81-L94 WeakPolarHBondContact O-CA 3.26Å; W82-L94 HydrophobicContact CB-CD2 4.46Å; W82-L94 HydrophobicContact CD2-CD2 3.4Å; W82-L94 VanDerWaalsContact CD2-CD2 3.4Å; W82-L94 HydrophobicContact CD2-CG 3.99Å; W82-L94 HydrophobicContact CE3-CD2 3.67Å; W82-L94 HydrophobicContact CE3-CG 3.7Å; W82-L94 HydrophobicContact CG-CD2 3.76Å; W82-L94 HydrophobicContact CH2-CD1 4.04Å; W82-L94 HydrophobicContact CH2-CD2 4.27Å; W82-L94 HydrophobicContact CH2-CG 4.03Å; W82-L94 HydrophobicContact CZ2-CD1 4.29Å; W82-L94 HydrophobicContact CZ2-CD2 4.06Å; W82-L94 HydrophobicContact CZ2-CG 4.3Å; W82-L94 HydrophobicContact CZ3-CD1 4.18Å; W82-L94 HydrophobicContact CZ3-CD2 4.08Å; W82-L94 HydrophobicContact CZ3-CG 3.71Å; L94-V102 CarbonylContact O-C 3.43Å; L94-V102 WeakPolarHBondContact O-CA 3.31Å; L94-A103 HydrophobicContact CB-CB 4.11Å; L94-A103 PolarHBondContact N-O 2.88Å; L94-A103 PolarHBondContact O-N 3.19Å
95V93.8Very high80.6Confident31 Ų3154.3 Ų54.319%0.18830%0.297CS..EExtended strand (participates in β ladder)trans-119.6134.2176.7-176.20000108.4P80 L81 D83 R99 V102P80-V95 CarbonylContact C-O 3.56Å; P80-V95 VanDerWaalsContact CA-O 3.25Å; P80-V95 WeakPolarHBondContact CA-O 3.48Å; P80-V95 WeakPolarHBondContact CB-O 3.37Å; L81-V95 PolarHBondContact N-O 3.13Å; L81-V95 PolarHBondContact O-N 3Å; D83-V95 HydrophobicContact CB-CG2 4.25Å; V95-R99 HydrophobicContact CG1-CB 4.24Å; V95-R99 HydrophobicContact CG1-CG 4.23Å; V95-V102 HydrophobicContact CG2-CG2 4.46Å
96T95.1Very high82.4Confident3 Ų351.3 Ų51.32%0.01828%0.278CS..  trans-62.5154.1175.854.70000110.9S74 F75 N98 R99 Q100 F101S74-T96 VanDerWaalsContact O-CB 3.29Å; S74-T96 WeakPolarHBondContact O-CB 3.19Å; S74-T96 VanDerWaalsContact O-CG2 3.24Å; S74-T96 WeakPolarHBondContact O-CG2 3.24Å; F75-T96 HydrophobicContact CD1-CG2 3.74Å; F75-T96 HydrophobicContact CD2-CG2 4.16Å; F75-T96 HydrophobicContact CE1-CG2 3.45Å; F75-T96 VanDerWaalsContact CE1-CG2 3.45Å; F75-T96 HydrophobicContact CE2-CG2 3.88Å; F75-T96 HydrophobicContact CG-CG2 4.07Å; F75-T96 HydrophobicContact CZ-CG2 3.5Å; T96-N98 WeakPolarHBondContact CB-OD1 3.49Å; T96-N98 PolarHBondContact O-N 2.64Å; T96-N98 PolarHBondContact OG1-OD1 2.67Å; T96-R99 WeakPolarHBondContact O-CA 3.33Å; T96-R99 PolarHBondContact O-N 2.9Å; T96-Q100 PolarHBondContact OG1-N 3.4Å; T96-F101 HydrophobicContact CG2-CB 3.89Å; T96-F101 HydrophobicContact CG2-CD2 4.31Å; T96-F101 PolarHBondContact N-O 2.82Å; T96-F101 PolarHBondContact OG1-N 3.15Å; T96-F101 VanDerWaalsContact OG1-N 3.13Å; T96-F101 PolarHBondContact OG1-O 2.66Å
97Y92.3Very high84.3Confident65 Ų6550.1 Ų50.126%0.25528%0.281SS..THydrogen-bonded Turntrans-58.2-34.7-175.872.9-84.5000112.6D73 R77 H78 R99D73-Y97 PolarHBondContact OD2-OH 3.45Å; R77-Y97 HydrophobicContact CB-CE1 3.94Å; H78-Y97 HydrophobicContact CB-CD1 3.76Å; H78-Y97 HydrophobicContact CB-CD2 4.49Å; H78-Y97 HydrophobicContact CB-CG 3.75Å; H78-Y97 AromaticContact CD2-CD2 3.69Å; H78-Y97 AromaticContact CD2-CE2 3.91Å; H78-Y97 AromaticContact CD2-CG 3.81Å; Y97-R99 VanDerWaalsContact C-N 3.27Å; Y97-R99 PolarHBondContact O-N 3.23Å
98N91.8Very high86.7Confident22 Ų2250.8 Ų50.812%0.11828%0.277CS..THydrogen-bonded Turntrans-84.77.417568.4-4.6000114S74 T96 Q100 P161S74-N98 PolarHBondContact OG-ND2 3.25Å; T96-N98 WeakPolarHBondContact CB-OD1 3.49Å; T96-N98 PolarHBondContact O-N 2.64Å; T96-N98 PolarHBondContact OG1-OD1 2.67Å; N98-Q100 HydrophobicContact CB-CG 4.47Å; N98-Q100 PolarHBondContact ND2-NE2 2.8Å; N98-Q100 PolarHBondContact O-N 2.9Å; N98-Q100 PolarHBondContact OD1-N 2.95Å; N98-P161 WeakPolarHBondContact O-CB 3.35Å
99R93Very high88.8Confident160 Ų16047.1 Ų47.160%0.60426%0.262SS*.SBendtrans588.8177.5-56.6-179.6179.7-1621.6116.8V95 T96 Y97 N157 P161V95-R99 HydrophobicContact CG1-CB 4.24Å; V95-R99 HydrophobicContact CG1-CG 4.23Å; T96-R99 WeakPolarHBondContact O-CA 3.33Å; T96-R99 PolarHBondContact O-N 2.9Å; Y97-R99 VanDerWaalsContact C-N 3.27Å; Y97-R99 PolarHBondContact O-N 3.23Å; R99-N157 VanDerWaalsContact O-CB 3.29Å; R99-N157 WeakPolarHBondContact O-CB 3.35Å; R99-N157 PolarHBondContact O-ND2 3.48Å; R99-P161 HydrophobicContact CB-CB 3.87Å
100Q94.2Very high90.9Very high38 Ų3844.2 Ų44.218%0.17824%0.238CC..SBendtrans-73.4-32-177.8-64.3-169.72200114T96 N98 N157 P161 L402T96-Q100 PolarHBondContact OG1-N 3.4Å; N98-Q100 HydrophobicContact CB-CG 4.47Å; N98-Q100 PolarHBondContact ND2-NE2 2.8Å; N98-Q100 PolarHBondContact O-N 2.9Å; N98-Q100 PolarHBondContact OD1-N 2.95Å; Q100-N157 WeakPolarHBondContact O-CB 3.13Å; Q100-N157 PolarHBondContact O-N 3.24Å; Q100-P161 HydrophobicContact CG-CB 4.46Å; Q100-P161 HydrophobicContact CG-CG 4.3Å; Q100-L402 HydrophobicContact CG-CD2 4.03Å
101F96Very high92.6Very high2 Ų241 Ų411%0.00920%0.202CC..EExtended strand (participates in β ladder)trans-127.9148.2-174.4-51.7-64.7000112.2V66 Y71 S74 F75 T96 L138 V154 M155V66-F101 HydrophobicContact CG1-CE1 4.14Å; V66-F101 HydrophobicContact CG1-CZ 3.86Å; V66-F101 HydrophobicContact CG2-CE1 4.22Å; Y71-F101 HydrophobicContact CD2-CD1 4.49Å; Y71-F101 HydrophobicContact CD2-CD2 4.3Å; Y71-F101 HydrophobicContact CD2-CE1 4.28Å; Y71-F101 HydrophobicContact CD2-CE2 4.08Å; Y71-F101 HydrophobicContact CD2-CZ 4.08Å; S74-F101 WeakPolarHBondContact OG-CE2 3.25Å; F75-F101 HydrophobicContact CE2-CB 3.78Å; F75-F101 AromaticContact CE2-CD2 3.95Å; F75-F101 HydrophobicContact CE2-CD2 3.95Å; F75-F101 HydrophobicContact CE2-CG 4.05Å; F75-F101 HydrophobicContact CZ-CB 3.71Å; F75-F101 HydrophobicContact CZ-CG 4.47Å; T96-F101 HydrophobicContact CG2-CB 3.89Å; T96-F101 HydrophobicContact CG2-CD2 4.31Å; T96-F101 PolarHBondContact N-O 2.82Å; T96-F101 PolarHBondContact OG1-N 3.15Å; T96-F101 VanDerWaalsContact OG1-N 3.13Å; T96-F101 PolarHBondContact OG1-O 2.66Å; F101-L138 HydrophobicContact CD1-CD1 3.29Å; F101-L138 HydrophobicContact CE1-CD1 3.38Å; F101-L138 HydrophobicContact CG-CD1 4.36Å; F101-L138 HydrophobicContact CZ-CD1 4.49Å; F101-V154 HydrophobicContact CB-CG1 4.36Å; F101-M155 WeakPolarHBondContact CA-O 3.16Å
102V95.4Very high93.6Very high15 Ų1545.8 Ų45.89%0.09122%0.223CC..EExtended strand (participates in β ladder)trans-119.5130.9177.7178.80000108.5F93 L94 V95 V154 M155 N157F93-V102 HydrophobicContact CB-CG1 4.35Å; F93-V102 HydrophobicContact CD1-CG1 3.6Å; F93-V102 HydrophobicContact CE1-CG1 4.41Å; F93-V102 HydrophobicContact CG-CG1 4.44Å; L94-V102 CarbonylContact O-C 3.43Å; L94-V102 WeakPolarHBondContact O-CA 3.31Å; V95-V102 HydrophobicContact CG2-CG2 4.46Å; V102-V154 WeakPolarHBondContact O-CA 3.28Å; V102-M155 HydrophobicContact CB-CG 4.26Å; V102-M155 PolarHBondContact N-O 3.38Å; V102-M155 PolarHBondContact O-N 3.09Å; V102-N157 HydrophobicContact CG2-CB 3.83Å
103A95.6Very high94.1Very high4 Ų440 Ų403%0.03320%0.198CC..EExtended strand (participates in β ladder)trans-111.2105.8174.800000108.9F75 L94 I152 V154F75-A103 HydrophobicContact CE1-CB 4.29Å; L94-A103 HydrophobicContact CB-CB 4.11Å; L94-A103 PolarHBondContact N-O 2.88Å; L94-A103 PolarHBondContact O-N 3.19Å; A103-I152 HydrophobicContact CB-CG2 3.72Å; A103-V154 HydrophobicContact CB-CG2 3.96Å
104K94.8Very high94.4Very high12 Ų1238.7 Ų38.75%0.05219%0.192CC..EExtended strand (participates in β ladder)trans-87.7130.7-179.2-175.6-174.7175.5-167.90109.9S91 F93 I106 E110 I152 L153 M155 D425S91-K104 WeakPolarHBondContact OG-CE 3.3Å; S91-K104 WeakPolarHBondContact OG-CG 3.48Å; F93-K104 HydrophobicContact CD1-CB 3.92Å; F93-K104 HydrophobicContact CD1-CG 3.99Å; F93-K104 HydrophobicContact CE1-CB 3.81Å; F93-K104 HydrophobicContact CE1-CD 3.82Å; F93-K104 HydrophobicContact CE1-CG 3.53Å; F93-K104 HydrophobicContact CZ-CD 4.05Å; F93-K104 HydrophobicContact CZ-CG 3.96Å; K104-I106 HydrophobicContact CB-CG2 4.36Å; K104-I106 HydrophobicContact CD-CG2 3.76Å; K104-I106 HydrophobicContact CG-CG2 3.86Å; K104-E110 IonicContact NZ-OE1 3.2Å; K104-E110 PolarHBondContact NZ-OE1 2.9Å; K104-I152 WeakPolarHBondContact O-CA 3.4Å; K104-L153 PolarHBondContact N-O 3.07Å; K104-L153 PolarHBondContact O-N 2.77Å; K104-M155 HydrophobicContact CB-CE 3.81Å; K104-M155 HydrophobicContact CD-CE 4.37Å; K104-D425 IonicContact NZ-OD1 2.72Å; K104-D425 PolarHBondContact NZ-OD1 3.18Å
105T94.3Very high94.6Very high29 Ų2940 Ų4018%0.17820%0.198CC..EExtended strand (participates in β ladder)trans-75.4121.8165.6-50.60000109.4S91 K92 Y151 I152S91-T105 WeakPolarHBondContact CB-O 3.46Å; S91-T105 PolarHBondContact OG-O 2.77Å; S91-T105 VanDerWaalsContact OG-O 3.09Å; K92-T105 PolarHBondContact O-N 3.1Å; K92-T105 PolarHBondContact O-OG1 2.72Å; T105-Y151 WeakPolarHBondContact CA-O 3.48Å; T105-I152 HydrophobicContact CG2-CD1 4.5Å
106I94.7Very high94.6Very high8 Ų841.9 Ų41.94%0.04121%0.205CC..EExtended strand (participates in β ladder)trans-119.1160.3-178.662.5165.5000111.4K104 E110 V111 L140 Y151 L153 L427K104-I106 HydrophobicContact CB-CG2 4.36Å; K104-I106 HydrophobicContact CD-CG2 3.76Å; K104-I106 HydrophobicContact CG-CG2 3.86Å; I106-E110 WeakPolarHBondContact CA-OE2 3.48Å; I106-E110 HydrophobicContact CB-CB 3.89Å; I106-E110 WeakPolarHBondContact CB-OE2 3.2Å; I106-E110 HydrophobicContact CD1-CB 4.16Å; I106-E110 HydrophobicContact CG1-CB 4.48Å; I106-V111 HydrophobicContact CD1-CG2 3.55Å; I106-V111 HydrophobicContact CG1-CG2 3.97Å; I106-L140 HydrophobicContact CD1-CD1 3.93Å; I106-Y151 PolarHBondContact N-O 2.88Å; I106-L153 HydrophobicContact CD1-CB 3.91Å; I106-L153 HydrophobicContact CD1-CD2 4.32Å; I106-L153 HydrophobicContact CG1-CB 4.3Å; I106-L153 HydrophobicContact CG2-CB 4.17Å; I106-L427 HydrophobicContact CD1-CD1 4.4Å
107S93.8Very high94.6Very high48 Ų4841.8 Ų41.834%0.33620%0.204SC..  trans-77.9163.4173.763.10000112.7E109 E110 V111S107-E109 PolarHBondContact O-N 2.69Å; S107-E110 PolarHBondContact N-OE2 3.11Å; S107-E110 PolarHBondContact O-N 2.83Å; S107-E110 WeakPolarHBondContact OG-CG 3.28Å; S107-E110 PolarHBondContact OG-N 3.12Å; S107-E110 VanDerWaalsContact OG-N 3.13Å; S107-E110 PolarHBondContact OG-OE2 2.82Å; S107-E110 VanDerWaalsContact OG-OE2 3.14Å; S107-V111 WeakPolarHBondContact O-CG2 3.02Å; S107-V111 PolarHBondContact O-N 3.13Å
108S93.8Very high94.9Very high69 Ų6938.8 Ų38.848%0.48319%0.192SC..Hα-helixtrans-60.3-33.6170.647.20000112.6V111 E112S108-V111 WeakPolarHBondContact O-CB 3.27Å; S108-V111 PolarHBondContact O-N 2.76Å; S108-E112 PolarHBondContact O-N 3.16Å
109E92.6Very high95.1Very high102 Ų10241.4 Ų41.448%0.47720%0.204SC..Hα-helixtrans-65.1-38.4174.8-51.9-173.1149.900111.7S107 Q113 R433S107-E109 PolarHBondContact O-N 2.69Å; E109-Q113 PolarHBondContact O-N 2.84Å; E109-R433 IonicContact OE1-CZ 3.23Å; E109-R433 IonicContact OE1-NH1 3.25Å; E109-R433 PolarHBondContact OE1-NH1 2.55Å; E109-R433 IonicContact OE1-NH2 3.14Å; E109-R433 PolarHBondContact OE1-NH2 2.91Å; E109-R433 IonicContact OE2-CZ 3.65Å; E109-R433 IonicContact OE2-NH1 2.64Å; E109-R433 PolarHBondContact OE2-NH1 2.93Å
110E94.9Very high95.3Very high35 Ų3538.2 Ų38.216%0.16420%0.196CC..Hα-helixtrans-69.6-33.1173.1-78.8173.7111.600112.3K104 I106 S107 M114 L427K104-E110 IonicContact NZ-OE1 3.2Å; K104-E110 PolarHBondContact NZ-OE1 2.9Å; I106-E110 WeakPolarHBondContact CA-OE2 3.48Å; I106-E110 HydrophobicContact CB-CB 3.89Å; I106-E110 WeakPolarHBondContact CB-OE2 3.2Å; I106-E110 HydrophobicContact CD1-CB 4.16Å; I106-E110 HydrophobicContact CG1-CB 4.48Å; S107-E110 PolarHBondContact N-OE2 3.11Å; S107-E110 PolarHBondContact O-N 2.83Å; S107-E110 WeakPolarHBondContact OG-CG 3.28Å; S107-E110 PolarHBondContact OG-N 3.12Å; S107-E110 VanDerWaalsContact OG-N 3.13Å; S107-E110 PolarHBondContact OG-OE2 2.82Å; S107-E110 VanDerWaalsContact OG-OE2 3.14Å; E110-M114 WeakPolarHBondContact O-CB 3.39Å; E110-M114 PolarHBondContact O-N 3.29Å; E110-L427 HydrophobicContact CB-CB 4.24Å; E110-L427 HydrophobicContact CB-CD1 3.93Å; E110-L427 HydrophobicContact CG-CB 3.94Å; E110-L427 HydrophobicContact CG-CD1 4.29Å
111V96.6Very high95.5Very high9 Ų936.4 Ų36.46%0.05519%0.187CC..Hα-helixtrans-65.4-45.4173.2171.70000111I106 S107 S108 Q113 M114 H115 L140 Y151I106-V111 HydrophobicContact CD1-CG2 3.55Å; I106-V111 HydrophobicContact CG1-CG2 3.97Å; S107-V111 WeakPolarHBondContact O-CG2 3.02Å; S107-V111 PolarHBondContact O-N 3.13Å; S108-V111 WeakPolarHBondContact O-CB 3.27Å; S108-V111 PolarHBondContact O-N 2.76Å; V111-Q113 VanDerWaalsContact C-N 3.34Å; V111-Q113 PolarHBondContact O-N 3.43Å; V111-M114 WeakPolarHBondContact O-CB 3.4Å; V111-M114 PolarHBondContact O-N 3.33Å; V111-H115 PolarHBondContact O-CD2 3.43Å; V111-H115 PolarHBondContact O-N 3.36Å; V111-L140 HydrophobicContact CG1-CD2 4.43Å; V111-L140 HydrophobicContact CG2-CD1 4.34Å; V111-Y151 HydrophobicContact CG2-CD1 3.64Å; V111-Y151 HydrophobicContact CG2-CD2 4.34Å; V111-Y151 HydrophobicContact CG2-CE1 4.38Å; V111-Y151 HydrophobicContact CG2-CG 3.61Å
112E95.6Very high95.6Very high118 Ų11837.8 Ų37.855%0.55119%0.192SC*.Hα-helixtrans-60.2-45.3176-161.8-160.315400110.7S108 M114 H115 Q116S108-E112 PolarHBondContact O-N 3.16Å; E112-M114 VanDerWaalsContact C-N 3.34Å; E112-M114 PolarHBondContact O-N 2.88Å; E112-H115 PolarHBondContact O-N 2.89Å; E112-Q116 WeakPolarHBondContact O-CG 3.3Å; E112-Q116 PolarHBondContact O-N 2.79Å; E112-Q116 PolarHBondContact OE1-NE2 2.9Å
113Q95Very high95.7Very high11 Ų1139.3 Ų39.35%0.05120%0.204CC..Hα-helixtrans-63.9-37.4175.7-1775361.300112.8E109 V111 H115 Q116 M117 L230 L427E109-Q113 PolarHBondContact O-N 2.84Å; V111-Q113 VanDerWaalsContact C-N 3.34Å; V111-Q113 PolarHBondContact O-N 3.43Å; Q113-H115 VanDerWaalsContact C-N 3.34Å; Q113-Q116 PolarHBondContact O-N 3.14Å; Q113-M117 WeakPolarHBondContact O-CG 2.83Å; Q113-M117 PolarHBondContact O-N 3.07Å; Q113-L230 HydrophobicContact CG-CD2 4Å; Q113-L427 WeakPolarHBondContact CG-O 3.21Å
114M96.6Very high95.8Very high0 Ų041.1 Ų41.10%021%0.21CC..Hα-helixtrans-60.5-44.6174.6-174.467.5-137.600110.8F57 E110 V111 E112 M117 L118 F137 L140 L153 L427F57-M114 HydrophobicContact CZ-CE 4.37Å; E110-M114 WeakPolarHBondContact O-CB 3.39Å; E110-M114 PolarHBondContact O-N 3.29Å; V111-M114 WeakPolarHBondContact O-CB 3.4Å; V111-M114 PolarHBondContact O-N 3.33Å; E112-M114 VanDerWaalsContact C-N 3.34Å; E112-M114 PolarHBondContact O-N 2.88Å; M114-M117 HydrophobicContact CE-CE 4.2Å; M114-M117 PolarHBondContact O-N 3.23Å; M114-M117 HydrophobicContact SD-CE 3.78Å; M114-L118 HydrophobicContact CE-CB 4.49Å; M114-L118 HydrophobicContact CE-CD1 3.56Å; M114-L118 WeakPolarHBondContact O-CB 3.43Å; M114-L118 PolarHBondContact O-N 2.86Å; M114-L118 VanDerWaalsContact O-N 3.15Å; M114-F137 HydrophobicContact CE-CD2 3.61Å; M114-F137 HydrophobicContact CE-CE2 4.02Å; M114-F137 HydrophobicContact CE-CG 4.25Å; M114-F137 HydrophobicContact SD-CD2 3.89Å; M114-F137 HydrophobicContact SD-CE2 3.84Å; M114-F137 HydrophobicContact SD-CG 4.37Å; M114-F137 HydrophobicContact SD-CZ 4.28Å; M114-L140 HydrophobicContact CB-CD2 4.43Å; M114-L140 HydrophobicContact CG-CD2 4.02Å; M114-L153 HydrophobicContact SD-CD1 4.47Å; M114-L427 HydrophobicContact CB-CD2 4.18Å; M114-L427 HydrophobicContact SD-CD2 3.94Å
115H96.2Very high95.9Very high60 Ų6040.7 Ų40.728%0.27821%0.208SC..Hα-helixtrans-63.9-40.1174.2-83.8-74.9000113Y52 C53 V111 E112 Q113 M117 L118Y52-H115 AromaticContact CD1-CE1 3.73Å; Y52-H115 AromaticContact CD1-NE2 3.13Å; Y52-H115 WeakPolarHBondContact CD1-NE2 3.19Å; Y52-H115 AromaticContact CE1-NE2 3.78Å; Y52-H115 AromaticContact CG-NE2 3.72Å; C53-H115 PolarHBondContact SG-CE1 3.25Å; V111-H115 PolarHBondContact O-CD2 3.43Å; V111-H115 PolarHBondContact O-N 3.36Å; E112-H115 PolarHBondContact O-N 2.89Å; Q113-H115 VanDerWaalsContact C-N 3.34Å; H115-M117 PolarHBondContact O-N 3.3Å; H115-L118 PolarHBondContact O-N 2.92Å
116Q94.9Very high96Very high70 Ų7041.6 Ų41.633%0.32721%0.214SC..Hα-helixtrans-64.2-20.8179.3-74.517629.100114.3E112 Q113E112-Q116 WeakPolarHBondContact O-CG 3.3Å; E112-Q116 PolarHBondContact O-N 2.79Å; E112-Q116 PolarHBondContact OE1-NE2 2.9Å; Q113-Q116 PolarHBondContact O-N 3.14Å
117M95.3Very high96.1Very high0 Ų048.4 Ų48.40%024%0.243CC..Hα-helixtrans-116.41.6-178.675.3-175.8-151.200114.1Q113 M114 H115 Y121 F137 L230 I426 L427Q113-M117 WeakPolarHBondContact O-CG 2.83Å; Q113-M117 PolarHBondContact O-N 3.07Å; M114-M117 HydrophobicContact CE-CE 4.2Å; M114-M117 PolarHBondContact O-N 3.23Å; M114-M117 HydrophobicContact SD-CE 3.78Å; H115-M117 PolarHBondContact O-N 3.3Å; M117-Y121 WeakPolarHBondContact O-CB 3.45Å; M117-Y121 PolarHBondContact O-N 3.43Å; M117-F137 HydrophobicContact CE-CE2 3.68Å; M117-F137 HydrophobicContact CE-CZ 4.26Å; M117-L230 HydrophobicContact SD-CD1 3.73Å; M117-I426 HydrophobicContact CE-CD1 3.86Å; M117-I426 HydrophobicContact CE-CG1 4.3Å; M117-L427 HydrophobicContact CE-CD2 3.47Å; M117-L427 VanDerWaalsContact CE-CD2 3.47Å; M117-L427 HydrophobicContact SD-CD2 3.97Å
118L97.6Very high96.1Very high2 Ų247.5 Ų47.51%0.0124%0.241CC..Hα-helixtrans-70.1-34.8-169.7-177.364.9000113.1F25 C53 V56 F57 L60 M114 H115 Y122F25-L118 HydrophobicContact CD1-CB 4.31Å; F25-L118 HydrophobicContact CD1-CD2 4.02Å; F25-L118 HydrophobicContact CD1-CG 3.81Å; F25-L118 HydrophobicContact CE1-CG 4.17Å; C53-L118 HydrophobicContact CB-CD2 3.69Å; C53-L118 VanDerWaalsContact SG-CD2 3.51Å; V56-L118 HydrophobicContact CB-CD2 4.42Å; V56-L118 HydrophobicContact CG1-CD1 4.07Å; V56-L118 HydrophobicContact CG1-CD2 4.12Å; V56-L118 HydrophobicContact CG1-CG 4.07Å; F57-L118 HydrophobicContact CE1-CD1 4.45Å; F57-L118 HydrophobicContact CE2-CD2 4.44Å; F57-L118 HydrophobicContact CZ-CD1 4.15Å; L60-L118 HydrophobicContact CD1-CD1 4.33Å; M114-L118 HydrophobicContact CE-CB 4.49Å; M114-L118 HydrophobicContact CE-CD1 3.56Å; M114-L118 WeakPolarHBondContact O-CB 3.43Å; M114-L118 PolarHBondContact O-N 2.86Å; M114-L118 VanDerWaalsContact O-N 3.15Å; H115-L118 PolarHBondContact O-N 2.92Å; L118-Y122 VanDerWaalsContact O-CB 3.26Å; L118-Y122 WeakPolarHBondContact O-CB 3.27Å; L118-Y122 PolarHBondContact O-N 3.44Å
119E97.1Very high96.1Very high78 Ų7851.8 Ų51.836%0.36425%0.254SS..Hα-helixtrans-69.7-44.2178.7-167.9173.1165.800110.4K22 F25 S123K22-E119 IonicContact NZ-OE1 2.88Å; K22-E119 PolarHBondContact NZ-OE1 3.27Å; K22-E119 IonicContact NZ-OE2 3.71Å; K22-E119 PolarHBondContact NZ-OE2 2.81Å; F25-E119 HydrophobicContact CD1-CB 4.03Å; F25-E119 HydrophobicContact CE1-CB 4.17Å; F25-E119 HydrophobicContact CE1-CG 4.42Å; F25-E119 HydrophobicContact CG-CB 4.44Å; F25-E119 HydrophobicContact CZ-CG 4.43Å; E119-S123 WeakPolarHBondContact O-CB 3.28Å; E119-S123 PolarHBondContact O-N 2.94Å
120E97Very high96.1Very high92 Ų9247.1 Ų47.143%0.4323%0.233SC..Hα-helixtrans-64.3-47.9174.6-66.271.9-162.400111.3S123 Y124 F224E120-S123 WeakPolarHBondContact O-CB 3.32Å; E120-S123 PolarHBondContact O-N 3.47Å; E120-Y124 WeakPolarHBondContact O-CB 3.48Å; E120-Y124 PolarHBondContact O-N 3.33Å; E120-F224 HydrophobicContact CB-CE2 4.05Å
121Y98.2Very high96Very high0 Ų050.7 Ų50.70%025%0.25CC..Hα-helixtrans-59.2-48.8176.6175.5-95.9000110.9L60 F64 M117 S123 Y124 I125 P135 F137 F224L60-Y121 HydrophobicContact CD1-CD1 4.28Å; L60-Y121 HydrophobicContact CD1-CE1 3.93Å; L60-Y121 HydrophobicContact CD2-CD1 4.28Å; L60-Y121 HydrophobicContact CD2-CE1 3.85Å; F64-Y121 HydrophobicContact CZ-CE1 4.49Å; F64-Y121 WeakPolarHBondContact CZ-OH 3.11Å; M117-Y121 WeakPolarHBondContact O-CB 3.45Å; M117-Y121 PolarHBondContact O-N 3.43Å; Y121-S123 VanDerWaalsContact C-N 3.32Å; Y121-S123 PolarHBondContact O-N 3.17Å; Y121-Y124 WeakPolarHBondContact O-CB 3.22Å; Y121-Y124 PolarHBondContact O-N 2.86Å; Y121-Y124 VanDerWaalsContact O-N 3.17Å; Y121-I125 HydrophobicContact CD1-CG1 4.15Å; Y121-I125 HydrophobicContact CD2-CG1 4.42Å; Y121-I125 HydrophobicContact CE1-CG1 3.78Å; Y121-I125 HydrophobicContact CE2-CD1 4.1Å; Y121-I125 HydrophobicContact CE2-CG1 4.09Å; Y121-I125 HydrophobicContact CG-CG1 4.46Å; Y121-I125 WeakPolarHBondContact O-CG1 3.47Å; Y121-I125 PolarHBondContact O-N 3.4Å; Y121-P135 PolarHBondContact OH-O 3.2Å; Y121-F137 HydrophobicContact CD1-CD2 4.36Å; Y121-F137 HydrophobicContact CD2-CD2 4.37Å; Y121-F137 HydrophobicContact CD2-CE2 4.38Å; Y121-F137 HydrophobicContact CE1-CB 4.42Å; Y121-F137 AromaticContact CE1-CD2 3.8Å; Y121-F137 HydrophobicContact CE1-CD2 3.8Å; Y121-F137 AromaticContact CE2-CD2 3.79Å; Y121-F137 HydrophobicContact CE2-CD2 3.79Å; Y121-F137 AromaticContact CE2-CE2 3.95Å; Y121-F137 HydrophobicContact CE2-CE2 3.95Å; Y121-F137 AromaticContact CZ-CD2 3.47Å; Y121-F137 VanDerWaalsContact CZ-CD2 3.47Å; Y121-F137 PolarHBondContact OH-N 2.83Å; Y121-F224 HydrophobicContact CD2-CE1 4.32Å; Y121-F224 HydrophobicContact CD2-CZ 4.19Å
122Y97.8Very high96Very high31 Ų3150.5 Ų50.512%0.12225%0.248CC..Hα-helixtrans-59.4-44.2176.5177.8-94.8000111.5L20 F25 V56 S59 L60 R63 L118 Y124 I125 V126L20-Y122 HydrophobicContact CD1-CD1 4.31Å; L20-Y122 HydrophobicContact CD1-CD2 4.08Å; L20-Y122 HydrophobicContact CD1-CE1 3.81Å; L20-Y122 HydrophobicContact CD1-CE2 3.56Å; L20-Y122 HydrophobicContact CD1-CG 4.43Å; L20-Y122 VanDerWaalsContact CD1-CZ 3.4Å; F25-Y122 HydrophobicContact CE1-CD1 4.46Å; F25-Y122 HydrophobicContact CE1-CG 4.2Å; F25-Y122 AromaticContact CZ-CD1 3.84Å; F25-Y122 HydrophobicContact CZ-CD1 3.84Å; F25-Y122 AromaticContact CZ-CG 3.99Å; F25-Y122 HydrophobicContact CZ-CG 3.99Å; V56-Y122 HydrophobicContact CG1-CD2 4.12Å; V56-Y122 HydrophobicContact CG1-CG 4.45Å; S59-Y122 PolarHBondContact OG-OH 2.84Å; L60-Y122 HydrophobicContact CD2-CD2 3.86Å; L60-Y122 HydrophobicContact CG-CD2 4.1Å; R63-Y122 PolarHBondContact NE-OH 3.45Å; R63-Y122 PolarHBondContact NH2-OH 3.12Å; L118-Y122 VanDerWaalsContact O-CB 3.26Å; L118-Y122 WeakPolarHBondContact O-CB 3.27Å; L118-Y122 PolarHBondContact O-N 3.44Å; Y122-Y124 VanDerWaalsContact C-N 3.33Å; Y122-Y124 PolarHBondContact O-N 3.5Å; Y122-I125 PolarHBondContact O-N 2.88Å; Y122-V126 HydrophobicContact CD1-CG2 3.91Å; Y122-V126 HydrophobicContact CE1-CG2 3.56Å; Y122-V126 HydrophobicContact CE2-CG2 4.23Å; Y122-V126 HydrophobicContact CG-CG2 4.4Å; Y122-V126 WeakPolarHBondContact O-CG2 3.37Å; Y122-V126 PolarHBondContact O-N 3.31Å
123S97.1Very high96.1Very high48 Ų4845.7 Ų45.734%0.33623%0.226SC..Hα-helixtrans-59.7-41175.4-169.50000112.5E119 E120 Y121 V126 K127E119-S123 WeakPolarHBondContact O-CB 3.28Å; E119-S123 PolarHBondContact O-N 2.94Å; E120-S123 WeakPolarHBondContact O-CB 3.32Å; E120-S123 PolarHBondContact O-N 3.47Å; Y121-S123 VanDerWaalsContact C-N 3.32Å; Y121-S123 PolarHBondContact O-N 3.17Å; S123-V126 PolarHBondContact O-N 2.79Å; S123-K127 VanDerWaalsContact O-CG 3.27Å; S123-K127 WeakPolarHBondContact O-CG 3.49Å; S123-K127 PolarHBondContact O-N 3.16Å; S123-K127 VanDerWaalsContact O-N 3.11Å; S123-K127 WeakPolarHBondContact OG-CE 3.25Å
124Y97.8Very high96.3Very high42 Ų4245.2 Ų45.217%0.16522%0.224CC..Hα-helixtrans-63.6-49.9175.8-176.5-104000111.8E120 Y121 Y122 V126 K127 G128 L134 C220 D221 F224E120-Y124 WeakPolarHBondContact O-CB 3.48Å; E120-Y124 PolarHBondContact O-N 3.33Å; Y121-Y124 WeakPolarHBondContact O-CB 3.22Å; Y121-Y124 PolarHBondContact O-N 2.86Å; Y121-Y124 VanDerWaalsContact O-N 3.17Å; Y122-Y124 VanDerWaalsContact C-N 3.33Å; Y122-Y124 PolarHBondContact O-N 3.5Å; Y124-V126 VanDerWaalsContact C-N 3.3Å; Y124-V126 PolarHBondContact O-N 3.25Å; Y124-K127 PolarHBondContact O-N 2.61Å; Y124-K127 VanDerWaalsContact O-N 3.16Å; Y124-G128 PolarHBondContact O-N 3.33Å; Y124-L134 HydrophobicContact CD1-CD1 3.92Å; Y124-L134 HydrophobicContact CE1-CD1 3.64Å; Y124-C220 HydrophobicContact CE2-CB 4.49Å; Y124-C220 VanDerWaalsContact OH-CB 3.29Å; Y124-C220 WeakPolarHBondContact OH-CB 3.47Å; Y124-C220 PolarHBondContact OH-O 3.38Å; Y124-D221 VanDerWaalsContact CE1-OD1 3.28Å; Y124-D221 WeakPolarHBondContact CE1-OD1 3.4Å; Y124-D221 VanDerWaalsContact CZ-OD1 3.32Å; Y124-D221 WeakPolarHBondContact OH-CA 3.4Å; Y124-D221 PolarHBondContact OH-N 3.42Å; Y124-D221 VanDerWaalsContact OH-N 3.12Å; Y124-D221 PolarHBondContact OH-OD1 2.83Å; Y124-F224 HydrophobicContact CD1-CD2 4.31Å; Y124-F224 HydrophobicContact CD1-CG 4.24Å; Y124-F224 HydrophobicContact CD2-CB 3.99Å; Y124-F224 AromaticContact CD2-CD2 3.95Å; Y124-F224 HydrophobicContact CD2-CD2 3.95Å; Y124-F224 HydrophobicContact CD2-CG 4.17Å; Y124-F224 HydrophobicContact CE2-CB 3.93Å; Y124-F224 HydrophobicContact CG-CB 4.33Å; Y124-F224 AromaticContact CG-CD2 3.74Å; Y124-F224 HydrophobicContact CG-CD2 3.74Å; Y124-F224 HydrophobicContact CG-CE2 4.31Å; Y124-F224 HydrophobicContact CG-CG 4.04Å
125I97.7Very high96.3Very high2 Ų245.7 Ų45.71%0.0123%0.227CC..Hα-helixtrans-60.3-37.3176.6-64-52.1000112.3L60 R63 F64 Y121 Y122 H129 G130 T132L60-I125 HydrophobicContact CD2-CB 4.22Å; L60-I125 HydrophobicContact CD2-CG1 4.25Å; L60-I125 HydrophobicContact CD2-CG2 4.03Å; R63-I125 HydrophobicContact CB-CG2 4.33Å; F64-I125 HydrophobicContact CD1-CG2 4.4Å; F64-I125 HydrophobicContact CE1-CD1 3.82Å; F64-I125 HydrophobicContact CE1-CG1 4.18Å; F64-I125 HydrophobicContact CE1-CG2 3.6Å; F64-I125 HydrophobicContact CZ-CB 4.42Å; F64-I125 HydrophobicContact CZ-CD1 3.75Å; F64-I125 HydrophobicContact CZ-CG1 3.79Å; F64-I125 HydrophobicContact CZ-CG2 3.71Å; Y121-I125 HydrophobicContact CD1-CG1 4.15Å; Y121-I125 HydrophobicContact CD2-CG1 4.42Å; Y121-I125 HydrophobicContact CE1-CG1 3.78Å; Y121-I125 HydrophobicContact CE2-CD1 4.1Å; Y121-I125 HydrophobicContact CE2-CG1 4.09Å; Y121-I125 HydrophobicContact CG-CG1 4.46Å; Y121-I125 WeakPolarHBondContact O-CG1 3.47Å; Y121-I125 PolarHBondContact O-N 3.4Å; Y122-I125 PolarHBondContact O-N 2.88Å; I125-H129 PolarHBondContact O-N 2.89Å; I125-G130 PolarHBondContact O-N 2.93Å; I125-T132 HydrophobicContact CD1-CG2 3.64Å
126V96.1Very high96.4Very high48 Ų4842.9 Ų42.929%0.29121%0.214SC..Hα-helixtrans-63.1-46.8175.1175.10000111R63 Y122 S123 Y124 H129R63-V126 VanDerWaalsContact CZ-CG2 3.48Å; Y122-V126 HydrophobicContact CD1-CG2 3.91Å; Y122-V126 HydrophobicContact CE1-CG2 3.56Å; Y122-V126 HydrophobicContact CE2-CG2 4.23Å; Y122-V126 HydrophobicContact CG-CG2 4.4Å; Y122-V126 WeakPolarHBondContact O-CG2 3.37Å; Y122-V126 PolarHBondContact O-N 3.31Å; S123-V126 PolarHBondContact O-N 2.79Å; Y124-V126 VanDerWaalsContact C-N 3.3Å; Y124-V126 PolarHBondContact O-N 3.25Å; V126-H129 PolarHBondContact O-N 3.31Å
127K95.8Very high96.6Very high151 Ų15139.8 Ų39.866%0.65720%0.2SC*.Hα-helixtrans-68.9-41.8-178.8-69.2165.9-173.5173.20112.5S123 Y124 H129S123-K127 VanDerWaalsContact O-CG 3.27Å; S123-K127 WeakPolarHBondContact O-CG 3.49Å; S123-K127 PolarHBondContact O-N 3.16Å; S123-K127 VanDerWaalsContact O-N 3.11Å; S123-K127 WeakPolarHBondContact OG-CE 3.25Å; Y124-K127 PolarHBondContact O-N 2.61Å; Y124-K127 VanDerWaalsContact O-N 3.16Å; K127-H129 VanDerWaalsContact C-N 3.27Å; K127-H129 PolarHBondContact O-N 3.4Å
128G93.8Very high96.7Very high29 Ų2939.8 Ų39.830%0.29920%0.2SC..THydrogen-bonded Turntrans-81.13.3178.800000114.7Y124 G130 Q131Y124-G128 PolarHBondContact O-N 3.33Å; G128-G130 PolarHBondContact O-N 3.11Å; G128-G130 VanDerWaalsContact O-N 3.13Å; G128-Q131 WeakPolarHBondContact O-CB 3.23Å; G128-Q131 PolarHBondContact O-N 2.84Å
129H94.3Very high96.7Very high160 Ų16039.7 Ų39.774%0.74120%0.199SC*.THydrogen-bonded Turntrans50.436.3-175.6-60.3-80.7000113.8I125 V126 K127 Q131I125-H129 PolarHBondContact O-N 2.89Å; V126-H129 PolarHBondContact O-N 3.31Å; K127-H129 VanDerWaalsContact C-N 3.27Å; K127-H129 PolarHBondContact O-N 3.4Å; H129-Q131 PolarHBondContact O-N 3.05Å
130G91.9Very high96.8Very high4 Ų436 Ų364%0.04118%0.182CC..THydrogen-bonded Turntrans70.41.2-176.100000116I125 G128 T132 H404I125-G130 PolarHBondContact O-N 2.93Å; G128-G130 PolarHBondContact O-N 3.11Å; G128-G130 VanDerWaalsContact O-N 3.13Å; G130-T132 PolarHBondContact O-N 3.43Å; G130-H404 PolarHBondContact O-CE1 3.28Å
131Q93.4Very high96.8Very high110 Ų11031.9 Ų31.951%0.51416%0.162SC..  trans-81.197.6174.5-59.8-62.9-69.100109.5G128 H129G128-Q131 WeakPolarHBondContact O-CB 3.23Å; G128-Q131 PolarHBondContact O-N 2.84Å; H129-Q131 PolarHBondContact O-N 3.05Å
132T97.2Very high96.8Very high4 Ų433.6 Ų33.63%0.02517%0.169CC..  trans-156.1152.9-178.3176.60000109.6I125 G130 L134 D221 H404I125-T132 HydrophobicContact CD1-CG2 3.64Å; G130-T132 PolarHBondContact O-N 3.43Å; T132-L134 HydrophobicContact CG2-CB 4.3Å; T132-L134 VanDerWaalsContact OG1-CB 3.28Å; T132-L134 WeakPolarHBondContact OG1-CB 3.37Å; T132-L134 VanDerWaalsContact OG1-CG 3.29Å; T132-L134 WeakPolarHBondContact OG1-CG 3.34Å; T132-L134 PolarHBondContact OG1-N 2.99Å; T132-D221 WeakPolarHBondContact CB-OD1 3.48Å; T132-D221 PolarHBondContact OG1-OD1 2.82Å; T132-D221 PolarHBondContact OG1-OD2 2.85Å; T132-H404 PolarHBondContact O-NE2 3.1Å
133L97.9Very high96.8Very high18 Ų1835.3 Ų35.39%0.09418%0.18CC..SBendtrans-87.4-9.6168.2-54.6177.4000111.9M214 T217 L218 D221 A422 I423L133-M214 HydrophobicContact CD1-CG 4.38Å; L133-T217 HydrophobicContact CG-CG2 4.04Å; L133-L218 HydrophobicContact CD1-CB 3.98Å; L133-L218 HydrophobicContact CD1-CD1 4.21Å; L133-D221 WeakPolarHBondContact CA-OD2 3.25Å; L133-D221 VanDerWaalsContact CB-OD2 3.29Å; L133-D221 WeakPolarHBondContact CB-OD2 3.32Å; L133-D221 PolarHBondContact N-OD2 3.49Å; L133-A422 CarbonylContact O-C 3.49Å; L133-A422 WeakPolarHBondContact O-CA 3.48Å; L133-I423 HydrophobicContact CB-CD1 4.44Å; L133-I423 HydrophobicContact CB-CG1 4.18Å; L133-I423 PolarHBondContact O-N 2.8Å
134L98.2Very high96.7Very high0 Ų033.2 Ų33.20%017%0.165CC..SBendtrans-60.2157.4173.6-63171.9000111.4Y124 T132 Q136 D221 F224 L225 Y405 I423 I426Y124-L134 HydrophobicContact CD1-CD1 3.92Å; Y124-L134 HydrophobicContact CE1-CD1 3.64Å; T132-L134 HydrophobicContact CG2-CB 4.3Å; T132-L134 VanDerWaalsContact OG1-CB 3.28Å; T132-L134 WeakPolarHBondContact OG1-CB 3.37Å; T132-L134 VanDerWaalsContact OG1-CG 3.29Å; T132-L134 WeakPolarHBondContact OG1-CG 3.34Å; T132-L134 PolarHBondContact OG1-N 2.99Å; L134-Q136 PolarHBondContact O-N 3.46Å; L134-D221 HydrophobicContact CD1-CB 4.49Å; L134-D221 HydrophobicContact CD2-CB 4.18Å; L134-D221 HydrophobicContact CG-CB 4Å; L134-F224 HydrophobicContact CD1-CD1 3.6Å; L134-F224 HydrophobicContact CD1-CE1 4Å; L134-F224 HydrophobicContact CD1-CG 4.37Å; L134-L225 HydrophobicContact CD2-CD1 3.86Å; L134-L225 HydrophobicContact CD2-CD2 3.9Å; L134-L225 HydrophobicContact CD2-CG 3.94Å; L134-Y405 PolarHBondContact O-OH 3.23Å; L134-I423 HydrophobicContact CD2-CB 4.39Å; L134-I423 HydrophobicContact CD2-CD1 3.96Å; L134-I426 HydrophobicContact CD2-CD1 4.24Å; L134-I426 HydrophobicContact CD2-CG2 4.27Å
135P97.9Very high96.5Very high10 Ų1033.9 Ų33.97%0.06517%0.173CC..  trans-59.1128.2172-20.132.2000110.4Y121 F137 M155 I423 I426Y121-P135 PolarHBondContact OH-O 3.2Å; P135-F137 HydrophobicContact CB-CD1 4.18Å; P135-F137 HydrophobicContact CB-CE1 3.64Å; P135-F137 HydrophobicContact CB-CZ 3.91Å; P135-F137 HydrophobicContact CG-CE1 4.27Å; P135-F137 HydrophobicContact CG-CZ 4.18Å; P135-F137 PolarHBondContact O-N 3.33Å; P135-M155 HydrophobicContact CB-SD 4.28Å; P135-I423 VanDerWaalsContact CD-O 3.24Å; P135-I423 WeakPolarHBondContact CD-O 3.23Å; P135-I423 VanDerWaalsContact CG-O 3.3Å; P135-I423 WeakPolarHBondContact CG-O 3.48Å; P135-I426 HydrophobicContact CG-CD1 4.44Å; P135-I426 HydrophobicContact CG-CG1 4.37Å
136Q97.9Very high96Very high2 Ų239.6 Ų39.61%0.00920%0.204CC..  trans-79.299.8171.7-67.2-173.6-4.800109.3F64 L134 L138 M155 R156 H404 Y405F64-Q136 HydrophobicContact CD1-CB 4.12Å; F64-Q136 HydrophobicContact CD1-CG 3.61Å; F64-Q136 HydrophobicContact CD2-CB 3.85Å; F64-Q136 HydrophobicContact CD2-CG 4.28Å; F64-Q136 HydrophobicContact CE1-CB 4.05Å; F64-Q136 HydrophobicContact CE1-CG 3.52Å; F64-Q136 HydrophobicContact CE2-CB 3.77Å; F64-Q136 HydrophobicContact CE2-CG 4.19Å; F64-Q136 HydrophobicContact CG-CB 4.03Å; F64-Q136 HydrophobicContact CG-CG 4Å; F64-Q136 HydrophobicContact CZ-CB 3.87Å; F64-Q136 HydrophobicContact CZ-CG 3.82Å; L134-Q136 PolarHBondContact O-N 3.46Å; Q136-L138 WeakPolarHBondContact O-CG 3.47Å; Q136-M155 CarbonylContact O-C 3.48Å; Q136-M155 WeakPolarHBondContact O-CA 3.33Å; Q136-M155 WeakPolarHBondContact O-CB 3.48Å; Q136-R156 HydrophobicContact CB-CB 4.07Å; Q136-R156 PolarHBondContact O-N 3.13Å; Q136-R156 VanDerWaalsContact O-N 3.09Å; Q136-H404 PolarHBondContact NE2-CD2 3.24Å; Q136-H404 PolarHBondContact NE2-CE1 2.97Å; Q136-H404 PolarHBondContact NE2-ND1 3.2Å; Q136-H404 PolarHBondContact NE2-NE2 3.18Å; Q136-Y405 PolarHBondContact N-OH 3.17Å
137F98.2Very high95.6Very high4 Ų442.9 Ų42.92%0.01822%0.22CC..EExtended strand (participates in β ladder)trans-80.4130.2-179.2-56.7-57.5000111.7F57 M114 M117 Y121 P135 L153 M155 I426F57-F137 HydrophobicContact CE1-CB 3.97Å; M114-F137 HydrophobicContact CE-CD2 3.61Å; M114-F137 HydrophobicContact CE-CE2 4.02Å; M114-F137 HydrophobicContact CE-CG 4.25Å; M114-F137 HydrophobicContact SD-CD2 3.89Å; M114-F137 HydrophobicContact SD-CE2 3.84Å; M114-F137 HydrophobicContact SD-CG 4.37Å; M114-F137 HydrophobicContact SD-CZ 4.28Å; M117-F137 HydrophobicContact CE-CE2 3.68Å; M117-F137 HydrophobicContact CE-CZ 4.26Å; Y121-F137 HydrophobicContact CD1-CD2 4.36Å; Y121-F137 HydrophobicContact CD2-CD2 4.37Å; Y121-F137 HydrophobicContact CD2-CE2 4.38Å; Y121-F137 HydrophobicContact CE1-CB 4.42Å; Y121-F137 AromaticContact CE1-CD2 3.8Å; Y121-F137 HydrophobicContact CE1-CD2 3.8Å; Y121-F137 AromaticContact CE2-CD2 3.79Å; Y121-F137 HydrophobicContact CE2-CD2 3.79Å; Y121-F137 AromaticContact CE2-CE2 3.95Å; Y121-F137 HydrophobicContact CE2-CE2 3.95Å; Y121-F137 AromaticContact CZ-CD2 3.47Å; Y121-F137 VanDerWaalsContact CZ-CD2 3.47Å; Y121-F137 PolarHBondContact OH-N 2.83Å; P135-F137 HydrophobicContact CB-CD1 4.18Å; P135-F137 HydrophobicContact CB-CE1 3.64Å; P135-F137 HydrophobicContact CB-CZ 3.91Å; P135-F137 HydrophobicContact CG-CE1 4.27Å; P135-F137 HydrophobicContact CG-CZ 4.18Å; P135-F137 PolarHBondContact O-N 3.33Å; F137-L153 HydrophobicContact CB-CD1 4.39Å; F137-L153 HydrophobicContact CD1-CD1 3.88Å; F137-L153 HydrophobicContact CD1-CD2 3.78Å; F137-L153 HydrophobicContact CD1-CG 3.91Å; F137-L153 HydrophobicContact CE1-CD1 4.5Å; F137-L153 HydrophobicContact CE1-CD2 3.57Å; F137-L153 HydrophobicContact CE1-CG 4.19Å; F137-L153 HydrophobicContact CG-CD1 4.3Å; F137-L153 HydrophobicContact CZ-CD2 4.35Å; F137-M155 HydrophobicContact CD1-CB 4.26Å; F137-M155 HydrophobicContact CD1-CE 4.44Å; F137-M155 HydrophobicContact CE1-CE 4.23Å; F137-I426 HydrophobicContact CE2-CD1 3.91Å; F137-I426 HydrophobicContact CE2-CG1 4.49Å; F137-I426 HydrophobicContact CZ-CD1 3.85Å; F137-I426 HydrophobicContact CZ-CG1 3.97Å
138L98Very high95.5Very high0 Ų041.7 Ų41.70%022%0.217CC..EExtended strand (participates in β ladder)trans-121.3-11.2-168.5-51.5179.6000113.9R61 F64 V66 Y71 F101 Q136 V154R61-L138 WeakPolarHBondContact CD-O 3.41Å; R61-L138 HydrophobicContact CG-CB 3.99Å; R61-L138 HydrophobicContact CG-CD2 4.11Å; R61-L138 PolarHBondContact NH1-O 2.99Å; F64-L138 HydrophobicContact CB-CD2 4.5Å; F64-L138 HydrophobicContact CD2-CD2 3.67Å; F64-L138 HydrophobicContact CE2-CD2 4.38Å; F64-L138 HydrophobicContact CG-CD2 4.49Å; V66-L138 HydrophobicContact CG2-CD1 4.19Å; V66-L138 HydrophobicContact CG2-CD2 3.98Å; Y71-L138 HydrophobicContact CD2-CB 4.43Å; Y71-L138 HydrophobicContact CD2-CD1 4.22Å; Y71-L138 HydrophobicContact CE2-CB 3.66Å; Y71-L138 HydrophobicContact CE2-CD1 4Å; Y71-L138 HydrophobicContact CE2-CG 4.49Å; F101-L138 HydrophobicContact CD1-CD1 3.29Å; F101-L138 HydrophobicContact CE1-CD1 3.38Å; F101-L138 HydrophobicContact CG-CD1 4.36Å; F101-L138 HydrophobicContact CZ-CD1 4.49Å; Q136-L138 WeakPolarHBondContact O-CG 3.47Å; L138-V154 HydrophobicContact CB-CG1 4.24Å; L138-V154 PolarHBondContact N-O 3.47Å
139G98Very high95.5Very high0 Ų043.9 Ų43.90%022%0.219CC..EExtended strand (participates in β ladder)trans177.5145.317700000112.4V154G139-V154 PolarHBondContact O-N 2.95Å
140L98.5Very high95.5Very high1 Ų138.8 Ų38.81%0.00520%0.202CC..EExtended strand (participates in β ladder)trans-127.6124.7178176.461.8000109.9Y52 F57 I106 V111 M114 L153Y52-L140 HydrophobicContact CD2-CD2 4.35Å; Y52-L140 HydrophobicContact CD2-CG 3.94Å; Y52-L140 HydrophobicContact CG-CD2 4.23Å; Y52-L140 HydrophobicContact CG-CG 4.26Å; Y52-L140 PolarHBondContact N-O 2.83Å; F57-L140 HydrophobicContact CD2-CB 4.41Å; F57-L140 HydrophobicContact CE2-CB 3.55Å; F57-L140 HydrophobicContact CZ-CB 3.6Å; I106-L140 HydrophobicContact CD1-CD1 3.93Å; V111-L140 HydrophobicContact CG1-CD2 4.43Å; V111-L140 HydrophobicContact CG2-CD1 4.34Å; M114-L140 HydrophobicContact CB-CD2 4.43Å; M114-L140 HydrophobicContact CG-CD2 4.02Å; L140-L153 HydrophobicContact CB-CD1 4.34Å; L140-L153 HydrophobicContact CD1-CB 4.32Å; L140-L153 HydrophobicContact CD1-CD1 4.19Å
141Y98.2Very high95.8Very high5 Ų540.6 Ų40.62%0.0221%0.208CC..EExtended strand (participates in β ladder)trans-132.4143-169.4-52.6-71.1000111.9I4 F49 K50 E51 Y71 Y151 I152 V154I4-Y141 HydrophobicContact CD1-CE2 4.41Å; I4-Y141 HydrophobicContact CG1-CE2 4.42Å; F49-Y141 AromaticContact CE2-CD1 3.57Å; F49-Y141 HydrophobicContact CE2-CD1 3.57Å; F49-Y141 HydrophobicContact CE2-CE1 4.3Å; F49-Y141 HydrophobicContact CE2-CG 4.1Å; F49-Y141 AromaticContact CZ-CD1 3.38Å; F49-Y141 HydrophobicContact CZ-CD1 3.38Å; F49-Y141 AromaticContact CZ-CE1 3.76Å; F49-Y141 HydrophobicContact CZ-CE1 3.76Å; F49-Y141 HydrophobicContact CZ-CG 4.34Å; K50-Y141 CarbonylContact O-C 3.59Å; K50-Y141 VanDerWaalsContact O-CA 3.31Å; K50-Y141 WeakPolarHBondContact O-CA 3.26Å; E51-Y141 HydrophobicContact CB-CD1 3.92Å; E51-Y141 HydrophobicContact CB-CE1 3.94Å; E51-Y141 HydrophobicContact CG-CD1 3.94Å; E51-Y141 HydrophobicContact CG-CE1 3.57Å; E51-Y141 VanDerWaalsContact OE1-CE1 3.3Å; E51-Y141 WeakPolarHBondContact OE1-CE1 3.42Å; E51-Y141 PolarHBondContact OE1-OH 2.85Å; Y71-Y141 PolarHBondContact OH-OH 3.19Å; Y141-Y151 CarbonylContact O-C 3.51Å; Y141-Y151 WeakPolarHBondContact O-CA 3.46Å; Y141-I152 PolarHBondContact N-O 2.8Å; Y141-I152 PolarHBondContact O-N 3.2Å; Y141-V154 HydrophobicContact CD2-CG2 4.06Å; Y141-V154 HydrophobicContact CE2-CB 4.42Å; Y141-V154 HydrophobicContact CE2-CG2 3.71Å
142R98Very high96Very high36 Ų3636.3 Ų36.314%0.13619%0.188CC..EExtended strand (participates in β ladder)trans-110.2130.5159.8167172.463.1172.1-4.6109.3K50 Y52 E149 Y151K50-R142 HydrophobicContact CB-CB 4.26Å; K50-R142 PolarHBondContact N-O 2.99Å; K50-R142 PolarHBondContact O-N 3.14Å; Y52-R142 HydrophobicContact CE2-CB 3.73Å; R142-E149 WeakPolarHBondContact CD-OE2 3.48Å; R142-E149 IonicContact CZ-OE1 2.94Å; R142-E149 IonicContact CZ-OE2 3.86Å; R142-E149 IonicContact NE-OE1 2.75Å; R142-E149 IonicContact NE-OE2 3.11Å; R142-E149 VanDerWaalsContact NH1-CD 3.34Å; R142-E149 IonicContact NH1-OE1 3.78Å; R142-E149 PolarHBondContact NH1-OE1 3.32Å; R142-E149 IonicContact NH1-OE2 3.45Å; R142-E149 PolarHBondContact NH1-OE2 3.38Å; R142-Y151 HydrophobicContact CB-CD1 3.83Å; R142-Y151 HydrophobicContact CB-CE1 4.03Å; R142-Y151 HydrophobicContact CG-CD1 4.22Å; R142-Y151 HydrophobicContact CG-CE1 4.06Å
143L96.6Very high96Very high68 Ų6836.2 Ų36.236%0.35619%0.187SC..EExtended strand (participates in β ladder)trans-106.9132.7169.4-50.8-179000107.9F49 E149 S150 I152F49-L143 HydrophobicContact CD2-CD2 3.64Å; F49-L143 HydrophobicContact CE2-CD2 4.18Å; L143-E149 CarbonylContact O-C 3.46Å; L143-E149 WeakPolarHBondContact O-CA 3.28Å; L143-S150 PolarHBondContact N-O 3.38Å; L143-S150 PolarHBondContact O-N 3.18Å; L143-I152 HydrophobicContact CD1-CG1 4.14Å; L143-I152 HydrophobicContact CG-CG1 4.48Å
144T96.4Very high96Very high4 Ų435.4 Ų35.43%0.02518%0.183CC..EExtended strand (participates in β ladder)trans-120.1115.2167.1-430000107.9F47 K48 Q148 E149F47-T144 CarbonylContact C-O 3.55Å; F47-T144 WeakPolarHBondContact CA-O 3.44Å; F47-T144 WeakPolarHBondContact CB-O 3.44Å; K48-T144 HydrophobicContact CD-CG2 4.17Å; K48-T144 HydrophobicContact CG-CG2 4.46Å; K48-T144 PolarHBondContact N-O 2.86Å; K48-T144 PolarHBondContact O-N 2.74Å; T144-Q148 WeakPolarHBondContact CA-O 3.4Å; T144-E149 HydrophobicContact CG2-CG 4.13Å; T144-E149 PolarHBondContact OG1-OE1 3.04Å
145V92.8Very high96Very high55 Ų5536.6 Ų36.633%0.33319%0.189SC..EExtended strand (participates in β ladder)trans-131.8127.6179.8-1790000108.2P44 F47 D147 Q148P44-V145 HydrophobicContact CB-CG1 3.92Å; P44-V145 HydrophobicContact CG-CG1 3.68Å; F47-V145 HydrophobicContact CB-CG2 4.05Å; V145-D147 PolarHBondContact O-N 2.82Å; V145-Q148 PolarHBondContact N-O 2.83Å; V145-Q148 PolarHBondContact O-N 3.39Å
146N87.4Confident95.9Very high122 Ų12236.7 Ų36.765%0.65219%0.188SC*.THydrogen-bonded Turntrans48.243.9-173.7-54.5-26.6000111.9Q148N146-Q148 PolarHBondContact O-N 2.79Å
147D86.8Confident95.8Very high118 Ų11838 Ų3863%0.63120%0.195SC*.THydrogen-bonded Turntrans58.99.9-178.9-50.6-52.6000116V145V145-D147 PolarHBondContact O-N 2.82Å
148Q93.3Very high95.7Very high126 Ų12638.7 Ų38.759%0.58920%0.2SC*.EExtended strand (participates in β ladder)trans-89.2123.5166.5-63.2-171.9-21.500110.3T144 V145 N146T144-Q148 WeakPolarHBondContact CA-O 3.4Å; V145-Q148 PolarHBondContact N-O 2.83Å; V145-Q148 PolarHBondContact O-N 3.39Å; N146-Q148 PolarHBondContact O-N 2.79Å
149E95.1Very high95.5Very high74 Ų7440.2 Ų40.235%0.34621%0.206SC..EExtended strand (participates in β ladder)trans-87.9144.8174.9-51.3-134.6125.100111.2R142 L143 T144 Y151R142-E149 WeakPolarHBondContact CD-OE2 3.48Å; R142-E149 IonicContact CZ-OE1 2.94Å; R142-E149 IonicContact CZ-OE2 3.86Å; R142-E149 IonicContact NE-OE1 2.75Å; R142-E149 IonicContact NE-OE2 3.11Å; R142-E149 VanDerWaalsContact NH1-CD 3.34Å; R142-E149 IonicContact NH1-OE1 3.78Å; R142-E149 PolarHBondContact NH1-OE1 3.32Å; R142-E149 IonicContact NH1-OE2 3.45Å; R142-E149 PolarHBondContact NH1-OE2 3.38Å; L143-E149 CarbonylContact O-C 3.46Å; L143-E149 WeakPolarHBondContact O-CA 3.28Å; T144-E149 HydrophobicContact CG2-CG 4.13Å; T144-E149 PolarHBondContact OG1-OE1 3.04Å; E149-Y151 PolarHBondContact OE2-OH 3.13Å
150S94.8Very high95.2Very high54 Ų5440.5 Ų40.538%0.37821%0.208SC..EExtended strand (participates in β ladder)trans-148.1129.4174.6-70.70000110.1L143L143-S150 PolarHBondContact N-O 3.38Å; L143-S150 PolarHBondContact O-N 3.18Å
151Y97.1Very high94.8Very high42 Ų4241.8 Ų41.817%0.16522%0.217CC..EExtended strand (participates in β ladder)trans-101.6133.7-179.4-49.8-88000110.2T105 I106 V111 Y141 R142 E149T105-Y151 WeakPolarHBondContact CA-O 3.48Å; I106-Y151 PolarHBondContact N-O 2.88Å; V111-Y151 HydrophobicContact CG2-CD1 3.64Å; V111-Y151 HydrophobicContact CG2-CD2 4.34Å; V111-Y151 HydrophobicContact CG2-CE1 4.38Å; V111-Y151 HydrophobicContact CG2-CG 3.61Å; Y141-Y151 CarbonylContact O-C 3.51Å; Y141-Y151 WeakPolarHBondContact O-CA 3.46Å; R142-Y151 HydrophobicContact CB-CD1 3.83Å; R142-Y151 HydrophobicContact CB-CE1 4.03Å; R142-Y151 HydrophobicContact CG-CD1 4.22Å; R142-Y151 HydrophobicContact CG-CE1 4.06Å; E149-Y151 PolarHBondContact OE2-OH 3.13Å
152I96.9Very high94.4Very high20 Ų2044.1 Ų44.110%0.10323%0.225CC..EExtended strand (participates in β ladder)trans-126.5120.7-175.5-58.4-64.7000108.8A103 K104 T105 Y141 L143 V154A103-I152 HydrophobicContact CB-CG2 3.72Å; K104-I152 WeakPolarHBondContact O-CA 3.4Å; T105-I152 HydrophobicContact CG2-CD1 4.5Å; Y141-I152 PolarHBondContact N-O 2.8Å; Y141-I152 PolarHBondContact O-N 3.2Å; L143-I152 HydrophobicContact CD1-CG1 4.14Å; L143-I152 HydrophobicContact CG-CG1 4.48Å; I152-V154 HydrophobicContact CG2-CG2 4.31Å
153L97.7Very high94Very high1 Ų143 Ų431%0.00522%0.222CC..EExtended strand (participates in β ladder)trans-107117.8173.4179.361.9000109.2K104 I106 M114 F137 L140 M155 L427K104-L153 PolarHBondContact N-O 3.07Å; K104-L153 PolarHBondContact O-N 2.77Å; I106-L153 HydrophobicContact CD1-CB 3.91Å; I106-L153 HydrophobicContact CD1-CD2 4.32Å; I106-L153 HydrophobicContact CG1-CB 4.3Å; I106-L153 HydrophobicContact CG2-CB 4.17Å; M114-L153 HydrophobicContact SD-CD1 4.47Å; F137-L153 HydrophobicContact CB-CD1 4.39Å; F137-L153 HydrophobicContact CD1-CD1 3.88Å; F137-L153 HydrophobicContact CD1-CD2 3.78Å; F137-L153 HydrophobicContact CD1-CG 3.91Å; F137-L153 HydrophobicContact CE1-CD1 4.5Å; F137-L153 HydrophobicContact CE1-CD2 3.57Å; F137-L153 HydrophobicContact CE1-CG 4.19Å; F137-L153 HydrophobicContact CG-CD1 4.3Å; F137-L153 HydrophobicContact CZ-CD2 4.35Å; L140-L153 HydrophobicContact CB-CD1 4.34Å; L140-L153 HydrophobicContact CD1-CB 4.32Å; L140-L153 HydrophobicContact CD1-CD1 4.19Å; L153-M155 HydrophobicContact CD2-CE 4.1Å; L153-M155 HydrophobicContact CG-CE 4Å; L153-L427 HydrophobicContact CD2-CD1 3.71Å
154V98Very high93.8Very high2 Ų242.1 Ų42.11%0.01223%0.225CC..EExtended strand (participates in β ladder)trans-92.9134.4178.2-1800000110.2Y71 F75 F101 V102 A103 L138 G139 Y141 I152Y71-V154 HydrophobicContact CE2-CG1 3.85Å; Y71-V154 WeakPolarHBondContact OH-CG1 3.49Å; F75-V154 HydrophobicContact CE1-CG2 4.45Å; F75-V154 HydrophobicContact CE2-CG1 3.71Å; F75-V154 HydrophobicContact CZ-CB 4.42Å; F75-V154 HydrophobicContact CZ-CG1 3.47Å; F75-V154 VanDerWaalsContact CZ-CG1 3.47Å; F75-V154 HydrophobicContact CZ-CG2 4Å; F101-V154 HydrophobicContact CB-CG1 4.36Å; V102-V154 WeakPolarHBondContact O-CA 3.28Å; A103-V154 HydrophobicContact CB-CG2 3.96Å; L138-V154 HydrophobicContact CB-CG1 4.24Å; L138-V154 PolarHBondContact N-O 3.47Å; G139-V154 PolarHBondContact O-N 2.95Å; Y141-V154 HydrophobicContact CD2-CG2 4.06Å; Y141-V154 HydrophobicContact CE2-CB 4.42Å; Y141-V154 HydrophobicContact CE2-CG2 3.71Å; I152-V154 HydrophobicContact CG2-CG2 4.31Å
155M97.7Very high93.7Very high25 Ų2543.1 Ų43.112%0.12323%0.23CC..EExtended strand (participates in β ladder)trans-140.4162.4176.762.9-160.574.700111.5F101 V102 K104 P135 Q136 F137 L153F101-M155 WeakPolarHBondContact CA-O 3.16Å; V102-M155 HydrophobicContact CB-CG 4.26Å; V102-M155 PolarHBondContact N-O 3.38Å; V102-M155 PolarHBondContact O-N 3.09Å; K104-M155 HydrophobicContact CB-CE 3.81Å; K104-M155 HydrophobicContact CD-CE 4.37Å; P135-M155 HydrophobicContact CB-SD 4.28Å; Q136-M155 CarbonylContact O-C 3.48Å; Q136-M155 WeakPolarHBondContact O-CA 3.33Å; Q136-M155 WeakPolarHBondContact O-CB 3.48Å; F137-M155 HydrophobicContact CD1-CB 4.26Å; F137-M155 HydrophobicContact CD1-CE 4.44Å; F137-M155 HydrophobicContact CE1-CE 4.23Å; L153-M155 HydrophobicContact CD2-CE 4.1Å; L153-M155 HydrophobicContact CG-CE 4Å
156R97Very high93.7Very high12 Ų1242.9 Ų42.95%0.04523%0.225CC..EExtended strand (participates in β ladder)trans-61.2142.6168.3-170.7-178.8-69.1-78.113.8110.1F64 V66 Q136 T401F64-R156 PolarHBondContact O-NH2 3.06Å; V66-R156 VanDerWaalsContact CG2-NH2 3.29Å; Q136-R156 HydrophobicContact CB-CB 4.07Å; Q136-R156 PolarHBondContact O-N 3.13Å; Q136-R156 VanDerWaalsContact O-N 3.09Å; R156-T401 VanDerWaalsContact CZ-O 3.23Å; R156-T401 PolarHBondContact NH1-O 3.37Å
157N95.2Very high93.9Very high29 Ų2941.3 Ų41.316%0.15521%0.212CC..  trans-66.3139.9169.9-165.8-2.9000110.5R99 Q100 V102 F159R99-N157 VanDerWaalsContact O-CB 3.29Å; R99-N157 WeakPolarHBondContact O-CB 3.35Å; R99-N157 PolarHBondContact O-ND2 3.48Å; Q100-N157 WeakPolarHBondContact O-CB 3.13Å; Q100-N157 PolarHBondContact O-N 3.24Å; V102-N157 HydrophobicContact CG2-CB 3.83Å; N157-F159 PolarHBondContact ND2-O 2.84Å; N157-F159 PolarHBondContact OD1-N 3.42Å
158V96.1Very high94.3Very high19 Ų1936 Ų3612%0.11518%0.184CC..SBendtrans-72.5-36176.5174.70000110.9L236 Y405 F420 A422 I424V158-L236 HydrophobicContact CB-CD2 4.17Å; V158-L236 HydrophobicContact CG1-CD2 4.13Å; V158-L236 HydrophobicContact CG2-CD2 4.24Å; V158-Y405 HydrophobicContact CB-CD2 4.46Å; V158-Y405 HydrophobicContact CG1-CD2 4.5Å; V158-Y405 HydrophobicContact CG1-CG 4.5Å; V158-Y405 HydrophobicContact CG2-CE2 4.46Å; V158-F420 WeakPolarHBondContact O-CD1 3.41Å; V158-A422 HydrophobicContact CB-CB 4.17Å; V158-A422 HydrophobicContact CG1-CB 3.53Å; V158-A422 HydrophobicContact CG2-CB 3.57Å; V158-I424 HydrophobicContact CG2-CG2 4.39Å
159F94.4Very high94.3Very high31 Ų3130 Ų3014%0.13616%0.156CC..SBendtrans-92.4147.6-178.1-53.2-36.1000111N157 I165 K168 L236 F420N157-F159 PolarHBondContact ND2-O 2.84Å; N157-F159 PolarHBondContact OD1-N 3.42Å; F159-I165 HydrophobicContact CB-CD1 4.12Å; F159-I165 HydrophobicContact CB-CG1 3.92Å; F159-I165 HydrophobicContact CD1-CD1 4.03Å; F159-I165 HydrophobicContact CD1-CG1 4.12Å; F159-I165 HydrophobicContact CD2-CG1 4.01Å; F159-I165 HydrophobicContact CG-CD1 4.08Å; F159-I165 HydrophobicContact CG-CG1 3.75Å; F159-K168 HydrophobicContact CE2-CD 4.17Å; F159-K168 HydrophobicContact CZ-CD 4.19Å; F159-K168 HydrophobicContact CZ-CG 4.04Å; F159-L236 HydrophobicContact CE1-CD2 4.07Å; F159-L236 HydrophobicContact CE1-CG 4.13Å; F159-L236 HydrophobicContact CE2-CD2 4.44Å; F159-L236 HydrophobicContact CZ-CD1 4.07Å; F159-L236 HydrophobicContact CZ-CD2 3.71Å; F159-L236 HydrophobicContact CZ-CG 3.9Å; F159-F420 HydrophobicContact CD1-CB 3.78Å; F159-F420 HydrophobicContact CD1-CG 4.33Å; F159-F420 HydrophobicContact CE1-CB 4.3Å
160S91.8Very high94.2Very high7 Ų727.7 Ų27.75%0.04915%0.145CC..  trans-55.4141.8174.4174.10000111.2R162 L163 E403 F420S160-R162 PolarHBondContact O-N 3.21Å; S160-R162 PolarHBondContact OG-N 2.79Å; S160-L163 PolarHBondContact OG-N 3.35Å; S160-L163 VanDerWaalsContact OG-N 3.12Å; S160-E403 PolarHBondContact OG-OE1 3.04Å; S160-F420 VanDerWaalsContact CB-CZ 3.45Å
161P89.1Confident94.2Very high27 Ų2725.1 Ų25.118%0.17513%0.128CC..SBendtrans-69.5-16.1167.929.3-33.7000113.2N98 R99 Q100 L402N98-P161 WeakPolarHBondContact O-CB 3.35Å; R99-P161 HydrophobicContact CB-CB 3.87Å; Q100-P161 HydrophobicContact CG-CB 4.46Å; Q100-P161 HydrophobicContact CG-CG 4.3Å; P161-L402 HydrophobicContact CG-CB 4.3Å; P161-L402 HydrophobicContact CG-CD2 4.3Å
162R89.4Confident93.9Very high54 Ų5425.2 Ų25.220%0.20413%0.129CC..SBendtrans-105.1-32.9-174-52.5-175.9-62.7157.54.5114S160 E403S160-R162 PolarHBondContact O-N 3.21Å; S160-R162 PolarHBondContact OG-N 2.79Å; R162-E403 IonicContact CZ-OE1 3.36Å; R162-E403 IonicContact CZ-OE2 2.61Å; R162-E403 IonicContact NE-OE1 2.71Å; R162-E403 PolarHBondContact NE-OE1 2.92Å; R162-E403 VanDerWaalsContact NH2-CD 3.33Å; R162-E403 IonicContact NH2-OE1 3.5Å; R162-E403 PolarHBondContact NH2-OE1 3.14Å; R162-E403 VanDerWaalsContact NH2-OE1 3.11Å; R162-E403 IonicContact NH2-OE2 2.66Å; R162-E403 PolarHBondContact NH2-OE2 2.85Å
163L91.3Very high93.5Very high12 Ų1224.8 Ų24.86%0.06313%0.129CC..SBendtrans-100.4124.2-172.7-54.9-172.8000111.8S160 H240 F394 L398 I418 F420S160-L163 PolarHBondContact OG-N 3.35Å; S160-L163 VanDerWaalsContact OG-N 3.12Å; L163-H240 HydrophobicContact CB-CB 4.35Å; L163-F394 HydrophobicContact CD1-CD2 4.04Å; L163-F394 HydrophobicContact CD1-CE2 4.06Å; L163-F394 HydrophobicContact CD2-CB 3.98Å; L163-F394 HydrophobicContact CD2-CD2 3.79Å; L163-F394 HydrophobicContact CD2-CG 4.06Å; L163-F394 HydrophobicContact CG-CD2 4.5Å; L163-L398 HydrophobicContact CD1-CD2 4.18Å; L163-I418 HydrophobicContact CD1-CD1 3.89Å; L163-I418 HydrophobicContact CD1-CG2 4.39Å; L163-F420 HydrophobicContact CB-CE2 4.43Å; L163-F420 HydrophobicContact CB-CZ 4.44Å; L163-F420 HydrophobicContact CD1-CE2 4.46Å; L163-F420 HydrophobicContact CD1-CZ 4.13Å
164A92.1Very high92.9Very high51 Ų5126 Ų2642%0.42114%0.138SC..PPolyproline II helixtrans-66.4139.2177.200000111.9H166 H240A164-H166 WeakPolarHBondContact CB-NE2 3.37Å; A164-H240 WeakPolarHBondContact O-CB 3.32Å; A164-H240 PolarHBondContact O-ND1 3.03Å
165I93.5Very high91.7Very high24 Ų2430.5 Ų30.512%0.12318%0.176CC..PPolyproline II helixtrans-99.5122.5177.9-57.7-60.3000108.8F159 K167 K168 L189 F420F159-I165 HydrophobicContact CB-CD1 4.12Å; F159-I165 HydrophobicContact CB-CG1 3.92Å; F159-I165 HydrophobicContact CD1-CD1 4.03Å; F159-I165 HydrophobicContact CD1-CG1 4.12Å; F159-I165 HydrophobicContact CD2-CG1 4.01Å; F159-I165 HydrophobicContact CG-CD1 4.08Å; F159-I165 HydrophobicContact CG-CG1 3.75Å; I165-K167 WeakPolarHBondContact CG2-O 3.49Å; I165-K168 HydrophobicContact CG2-CB 4.41Å; I165-L189 HydrophobicContact CB-CD2 4.21Å; I165-L189 HydrophobicContact CG2-CD1 4.4Å; I165-L189 HydrophobicContact CG2-CD2 4.21Å; I165-L189 WeakPolarHBondContact O-CD1 3.32Å; I165-L189 WeakPolarHBondContact O-CD2 2.95Å; I165-F420 HydrophobicContact CD1-CD2 3.56Å; I165-F420 HydrophobicContact CD1-CE2 3.96Å; I165-F420 HydrophobicContact CD1-CG 4.42Å
166H92.1Very high90.7Very high51 Ų5133.8 Ų33.824%0.23620%0.197CC..  trans-103.1-27-176.4-49.7125.3000113A164 L189 V239 H240 D241A164-H166 WeakPolarHBondContact CB-NE2 3.37Å; H166-L189 WeakPolarHBondContact O-CD1 3.35Å; H166-V239 PolarHBondContact N-O 3.34Å; H166-H240 AromaticContact CE1-ND1 3.75Å; H166-D241 PolarHBondContact CE1-O 2.59Å; H166-D241 VanDerWaalsContact ND1-CB 3.33Å; H166-D241 WeakPolarHBondContact ND1-CB 3.42Å; H166-D241 PolarHBondContact ND1-N 3.18Å; H166-D241 PolarHBondContact ND1-O 2.59Å
167K93.1Very high89.7Confident88 Ų8839.9 Ų39.938%0.38323%0.23SC..EExtended strand (participates in β ladder)trans-132.5149.6170-53.9-172.6-178.4-176.70110.8I165 Y169 V239I165-K167 WeakPolarHBondContact CG2-O 3.49Å; K167-Y169 HydrophobicContact CB-CE2 3.79Å; K167-Y169 WeakPolarHBondContact CD-OH 3.41Å; K167-V239 HydrophobicContact CB-CB 4.09Å; K167-V239 HydrophobicContact CB-CG2 4.17Å; K167-V239 PolarHBondContact N-O 3.17Å; K167-V239 PolarHBondContact O-N 2.94Å
168K94Very high89.2Confident7 Ų739.6 Ų39.63%0.0323%0.227CC..EExtended strand (participates in β ladder)trans-148.9125.7-173.6-176.6-173.575.3-153.20111.4F159 I165 L189 P190 T191 L192 L236 I237F159-K168 HydrophobicContact CE2-CD 4.17Å; F159-K168 HydrophobicContact CZ-CD 4.19Å; F159-K168 HydrophobicContact CZ-CG 4.04Å; I165-K168 HydrophobicContact CG2-CB 4.41Å; K168-L189 HydrophobicContact CB-CD1 4.29Å; K168-L189 HydrophobicContact CB-CG 4.42Å; K168-L189 PolarHBondContact NZ-O 2.74Å; K168-P190 WeakPolarHBondContact CE-O 3.2Å; K168-T191 WeakPolarHBondContact CE-OG1 3.38Å; K168-T191 PolarHBondContact NZ-OG1 2.94Å; K168-T191 VanDerWaalsContact NZ-OG1 3.11Å; K168-L192 WeakPolarHBondContact O-CB 3.38Å; K168-L192 PolarHBondContact O-N 2.79Å; K168-L236 HydrophobicContact CG-CD1 4.16Å; K168-I237 CarbonylContact C-O 3.56Å; K168-I237 VanDerWaalsContact CA-O 3.3Å; K168-I237 WeakPolarHBondContact CA-O 3.47Å
169Y93.9Very high88.9Confident0 Ų044.2 Ų44.20%025%0.247CC..EExtended strand (participates in β ladder)trans-127.6139.7-174.6-55.2-92.4000112.2K167 L192 F197 D200 L201 L236 I237 V239K167-Y169 HydrophobicContact CB-CE2 3.79Å; K167-Y169 WeakPolarHBondContact CD-OH 3.41Å; Y169-L192 CarbonylContact C-O 3.59Å; Y169-L192 VanDerWaalsContact CA-O 3.31Å; Y169-L192 WeakPolarHBondContact CA-O 3.44Å; Y169-L192 HydrophobicContact CD1-CB 3.38Å; Y169-L192 HydrophobicContact CD1-CD1 4.12Å; Y169-L192 HydrophobicContact CD1-CG 4.4Å; Y169-L192 HydrophobicContact CE1-CB 3.61Å; Y169-L192 HydrophobicContact CE1-CD1 3.48Å; Y169-L192 VanDerWaalsContact CE1-CD1 3.48Å; Y169-L192 HydrophobicContact CE1-CG 4.21Å; Y169-L192 HydrophobicContact CG-CB 4.22Å; Y169-F197 HydrophobicContact CD1-CB 3.74Å; Y169-F197 AromaticContact CD1-CD2 3.67Å; Y169-F197 HydrophobicContact CD1-CD2 3.67Å; Y169-F197 HydrophobicContact CD1-CG 4.2Å; Y169-F197 AromaticContact CD2-CD2 3.86Å; Y169-F197 HydrophobicContact CD2-CD2 3.86Å; Y169-F197 HydrophobicContact CD2-CE2 4.3Å; Y169-F197 HydrophobicContact CE1-CB 4.03Å; Y169-F197 AromaticContact CE1-CD2 4Å; Y169-F197 HydrophobicContact CE1-CD2 4Å; Y169-F197 HydrophobicContact CE1-CG 4.45Å; Y169-F197 HydrophobicContact CE2-CD2 4.17Å; Y169-F197 HydrophobicContact CG-CB 4.45Å; Y169-F197 AromaticContact CG-CD2 3.62Å; Y169-F197 HydrophobicContact CG-CD2 3.62Å; Y169-F197 HydrophobicContact CG-CE2 4.44Å; Y169-D200 HydrophobicContact CE1-CB 4.45Å; Y169-D200 WeakPolarHBondContact OH-CB 3.41Å; Y169-L201 HydrophobicContact CE2-CD1 3.56Å; Y169-L236 WeakPolarHBondContact O-CA 3.31Å; Y169-I237 PolarHBondContact N-O 3.12Å; Y169-I237 PolarHBondContact O-N 2.87Å; Y169-V239 HydrophobicContact CE2-CG2 4.24Å
170D93.8Very high88.5Confident25 Ų2543 Ų4313%0.13424%0.243CC..EExtended strand (participates in β ladder)trans-110.7112.7169.8173.7-76.5000108R178 T191 L192 K193 S234D170-R178 PolarHBondContact O-NH2 3.04Å; D170-R178 IonicContact OD1-CZ 3.09Å; D170-R178 IonicContact OD1-NH1 2.69Å; D170-R178 PolarHBondContact OD1-NH1 3.15Å; D170-R178 VanDerWaalsContact OD1-NH1 3.12Å; D170-R178 IonicContact OD1-NH2 2.69Å; D170-R178 PolarHBondContact OD1-NH2 3.07Å; D170-T191 HydrophobicContact CB-CG2 4.12Å; D170-L192 PolarHBondContact N-O 2.86Å; D170-K193 WeakPolarHBondContact O-CA 3.42Å; D170-S234 PolarHBondContact OD1-OG 3.41Å; D170-S234 VanDerWaalsContact OD1-OG 3.09Å; D170-S234 WeakPolarHBondContact OD2-CB 3.32Å; D170-S234 PolarHBondContact OD2-OG 3.12Å
171L93.4Very high88.5Confident0 Ų046.7 Ų46.70%026%0.262CS..EExtended strand (participates in β ladder)trans-114.7138.5-173.1-51.6178.2000111.4D194 F197 S234 L235 I237 F464L171-D194 HydrophobicContact CD2-CB 4.48Å; L171-F197 HydrophobicContact CD1-CD2 4.24Å; L171-F197 HydrophobicContact CD1-CE2 4.43Å; L171-F197 HydrophobicContact CD1-CG 4.49Å; L171-F197 HydrophobicContact CD2-CB 3.86Å; L171-F197 HydrophobicContact CD2-CD2 4.26Å; L171-F197 HydrophobicContact CD2-CG 4.11Å; L171-S234 CarbonylContact O-C 3.55Å; L171-S234 VanDerWaalsContact O-CA 3.22Å; L171-S234 WeakPolarHBondContact O-CA 3.04Å; L171-S234 WeakPolarHBondContact O-CB 3.27Å; L171-L235 HydrophobicContact CB-CB 4.38Å; L171-L235 PolarHBondContact N-O 3.23Å; L171-L235 PolarHBondContact O-N 3.17Å; L171-I237 HydrophobicContact CD1-CD1 3.49Å; L171-I237 VanDerWaalsContact CD1-CD1 3.49Å; L171-I237 HydrophobicContact CD1-CG1 4.09Å; L171-F464 HydrophobicContact CB-CE1 4.16Å; L171-F464 HydrophobicContact CD1-CE1 4.12Å; L171-F464 HydrophobicContact CD2-CE1 4.08Å; L171-F464 HydrophobicContact CG-CE1 4.34Å
172K92.3Very high88.5Confident44 Ų4453.6 Ų53.619%0.19129%0.292CS..  trans-131.50.2178.3-71.8-172.9-174.5-163.60114S174 D194 D232 S234 Y457 R460K172-S174 PolarHBondContact O-N 3.13Å; K172-D194 PolarHBondContact N-OD1 2.73Å; K172-D194 PolarHBondContact N-OD2 3.02Å; K172-D232 VanDerWaalsContact CE-O 3.31Å; K172-D232 WeakPolarHBondContact CE-O 3.3Å; K172-D232 PolarHBondContact NZ-O 3.2Å; K172-S234 WeakPolarHBondContact CE-OG 3.36Å; K172-Y457 WeakPolarHBondContact CD-OH 3.27Å; K172-Y457 WeakPolarHBondContact CG-OH 3.42Å; K172-R460 PolarHBondContact O-NE 3.28Å; K172-R460 PolarHBondContact O-NH2 3.03Å
173G88.2Confident88.5Confident11 Ų1158.1 Ų58.111%0.11331%0.313CS..SBendtrans6715.8-173.200000114.1D194 R460G173-D194 WeakPolarHBondContact CA-OD1 3.24Å; G173-D194 PolarHBondContact N-OD1 3.02Å; G173-R460 WeakPolarHBondContact O-CD 3.36Å; G173-R460 WeakPolarHBondContact O-CG 3.4Å; G173-R460 PolarHBondContact O-NE 2.95Å; G173-R460 VanDerWaalsContact O-NE 3.08Å
174S84.2Confident88.4Confident26 Ų2659.1 Ų59.118%0.18232%0.318CS..  trans-101.2156-178.337.40000111.7K172 R178 D194K172-S174 PolarHBondContact O-N 3.13Å; S174-R178 WeakPolarHBondContact O-CG 3.44Å; S174-R178 VanDerWaalsContact OG-CD 3.29Å; S174-R178 WeakPolarHBondContact OG-CD 3.29Å; S174-R178 VanDerWaalsContact OG-CG 3.28Å; S174-R178 WeakPolarHBondContact OG-CG 3.45Å; S174-D194 PolarHBondContact N-OD1 2.85Å
175A73.6Confident88.3Confident98 Ų9860.8 Ų60.881%0.8132%0.316SS*.  trans-91.2-31.5172.500000113.5
176V75.4Confident88.1Confident94 Ų9464.2 Ų64.257%0.5734%0.342SS*.THydrogen-bonded Turntrans-83.8128.1-169-174.10000112.3R178V176-R178 WeakPolarHBondContact O-CG 3.45Å; V176-R178 PolarHBondContact O-N 2.99Å
177D76.1Confident88Confident139 Ų13964.2 Ų64.274%0.74334%0.341SS*.THydrogen-bonded Turntrans56.627.9-178.1-59.9-38.6000114.4K193D177-K193 PolarHBondContact O-NZ 3.16Å
178R85.8Confident87.8Confident24 Ų2466.8 Ų66.89%0.09137%0.366CS..  trans-101.435-177.6-55.6-52.4-71.6169.92.2114.7D170 S174 V176 K193 D194 A195D170-R178 PolarHBondContact O-NH2 3.04Å; D170-R178 IonicContact OD1-CZ 3.09Å; D170-R178 IonicContact OD1-NH1 2.69Å; D170-R178 PolarHBondContact OD1-NH1 3.15Å; D170-R178 VanDerWaalsContact OD1-NH1 3.12Å; D170-R178 IonicContact OD1-NH2 2.69Å; D170-R178 PolarHBondContact OD1-NH2 3.07Å; S174-R178 WeakPolarHBondContact O-CG 3.44Å; S174-R178 VanDerWaalsContact OG-CD 3.29Å; S174-R178 WeakPolarHBondContact OG-CD 3.29Å; S174-R178 VanDerWaalsContact OG-CG 3.28Å; S174-R178 WeakPolarHBondContact OG-CG 3.45Å; V176-R178 WeakPolarHBondContact O-CG 3.45Å; V176-R178 PolarHBondContact O-N 2.99Å; R178-K193 VanDerWaalsContact C-CB 3.49Å; R178-K193 HydrophobicContact CB-CB 4.45Å; R178-K193 CarbonylContact O-C 3.59Å; R178-K193 WeakPolarHBondContact O-CB 3.39Å; R178-D194 HydrophobicContact CB-CB 3.82Å; R178-D194 HydrophobicContact CG-CB 4.44Å; R178-D194 IonicContact CZ-OD2 3.64Å; R178-D194 IonicContact NE-OD1 3.42Å; R178-D194 IonicContact NE-OD2 3.79Å; R178-D194 PolarHBondContact NE-OD2 3.45Å; R178-D194 IonicContact NH2-OD2 2.72Å; R178-D194 PolarHBondContact NH2-OD2 3.22Å; R178-D194 PolarHBondContact O-N 3.29Å; R178-A195 VanDerWaalsContact O-CB 3.26Å; R178-A195 WeakPolarHBondContact O-CB 3.35Å; R178-A195 PolarHBondContact O-N 3.47Å
179E88.5Confident87.6Confident115 Ų11568.9 Ų68.954%0.53738%0.378SS..SBendtrans-115.7147.2161.4-159.2-170.5152.600110K185 K193 A195 D196E179-K185 IonicContact OE1-NZ 2.68Å; E179-K185 PolarHBondContact OE1-NZ 2.74Å; E179-K193 WeakPolarHBondContact O-CD 3.25Å; E179-K193 WeakPolarHBondContact O-CE 3.26Å; E179-K193 PolarHBondContact O-NZ 3.33Å; E179-A195 HydrophobicContact CB-CB 4.36Å; E179-D196 WeakPolarHBondContact CA-OD2 3.22Å; E179-D196 VanDerWaalsContact CG-OD1 3.22Å; E179-D196 WeakPolarHBondContact CG-OD1 3.39Å
180A87.8Confident87.4Confident6 Ų670 Ų705%0.0539%0.385CS..  trans-69.1138.5170.500000111.1E184 K185 L192 D196A180-E184 HydrophobicContact CB-CB 4.29Å; A180-E184 HydrophobicContact CB-CG 4.34Å; A180-K185 HydrophobicContact CB-CD 4.48Å; A180-K185 HydrophobicContact CB-CG 3.89Å; A180-K185 VanDerWaalsContact O-CE 3.22Å; A180-K185 WeakPolarHBondContact O-CE 3.42Å; A180-L192 HydrophobicContact CB-CD2 4.14Å; A180-D196 PolarHBondContact N-OD2 3.31Å
181N90.5Very high87.3Confident84 Ų8470.1 Ų70.145%0.44939%0.387SS..  trans-76.9160.6175.662.456000111.2K183 E184 K185N181-K183 PolarHBondContact O-N 3.43Å; N181-K183 VanDerWaalsContact O-N 3.13Å; N181-K183 PolarHBondContact OD1-N 3.31Å; N181-E184 WeakPolarHBondContact O-CA 3.43Å; N181-E184 WeakPolarHBondContact O-CB 3.28Å; N181-E184 PolarHBondContact O-N 2.93Å; N181-E184 PolarHBondContact OD1-N 2.94Å; N181-K185 PolarHBondContact O-N 3.34Å
182E90.5Very high87.3Confident173 Ų17370.7 Ų70.781%0.80839%0.39SS*.Hα-helixtrans-52.1-38.2-178.4-62.7176.1167.300113.2E184 K185 S186E182-E184 VanDerWaalsContact C-N 3.32Å; E182-E184 PolarHBondContact O-N 3.08Å; E182-K185 PolarHBondContact O-N 3.36Å; E182-S186 WeakPolarHBondContact O-CB 3.21Å; E182-S186 PolarHBondContact O-N 2.99Å
183K88.5Confident87.3Confident149 Ų14971.1 Ų71.165%0.64839%0.392SS*.Hα-helixtrans-69.3-25177179.3168.4-177.2165.60113.9N181 S186N181-K183 PolarHBondContact O-N 3.43Å; N181-K183 VanDerWaalsContact O-N 3.13Å; N181-K183 PolarHBondContact OD1-N 3.31Å; K183-S186 PolarHBondContact O-OG 3.26Å
184E88.7Confident87.5Confident32 Ų3270.7 Ų70.715%0.1539%0.387CS..Hα-helixtrans-81.3-43.6170.9-169.465.3-153.400110.1A180 N181 E182 S186 K187 P190 T191A180-E184 HydrophobicContact CB-CB 4.29Å; A180-E184 HydrophobicContact CB-CG 4.34Å; N181-E184 WeakPolarHBondContact O-CA 3.43Å; N181-E184 WeakPolarHBondContact O-CB 3.28Å; N181-E184 PolarHBondContact O-N 2.93Å; N181-E184 PolarHBondContact OD1-N 2.94Å; E182-E184 VanDerWaalsContact C-N 3.32Å; E182-E184 PolarHBondContact O-N 3.08Å; E184-S186 PolarHBondContact O-N 3.09Å; E184-K187 VanDerWaalsContact CD-NZ 3.29Å; E184-K187 WeakPolarHBondContact O-CB 3.4Å; E184-K187 PolarHBondContact O-N 3.35Å; E184-K187 VanDerWaalsContact O-N 3.15Å; E184-K187 IonicContact OE1-NZ 2.61Å; E184-K187 PolarHBondContact OE1-NZ 3.03Å; E184-K187 VanDerWaalsContact OE2-CE 3.27Å; E184-K187 WeakPolarHBondContact OE2-CE 3.29Å; E184-K187 IonicContact OE2-NZ 3.87Å; E184-K187 PolarHBondContact OE2-NZ 3.21Å; E184-P190 VanDerWaalsContact O-CB 3.28Å; E184-P190 WeakPolarHBondContact O-CB 3.45Å; E184-T191 WeakPolarHBondContact OE1-CB 3.42Å; E184-T191 PolarHBondContact OE1-N 3Å; E184-T191 PolarHBondContact OE1-OG1 3.07Å
185K89.8Confident87.8Confident87 Ų8771.3 Ų71.338%0.37839%0.393SS..Hα-helixtrans-62.2-26.1176.4-67.6-173.3173.3-1730113.1E179 A180 N181 E182 K187 L192 D196E179-K185 IonicContact OE1-NZ 2.68Å; E179-K185 PolarHBondContact OE1-NZ 2.74Å; A180-K185 HydrophobicContact CB-CD 4.48Å; A180-K185 HydrophobicContact CB-CG 3.89Å; A180-K185 VanDerWaalsContact O-CE 3.22Å; A180-K185 WeakPolarHBondContact O-CE 3.42Å; N181-K185 PolarHBondContact O-N 3.34Å; E182-K185 PolarHBondContact O-N 3.36Å; K185-K187 VanDerWaalsContact C-N 3.28Å; K185-K187 PolarHBondContact O-N 2.84Å; K185-L192 HydrophobicContact CG-CD2 4.48Å; K185-D196 WeakPolarHBondContact CE-OD1 3.25Å; K185-D196 IonicContact NZ-OD1 2.71Å; K185-D196 PolarHBondContact NZ-OD1 2.98Å
186S90Very high88.6Confident96 Ų9666.8 Ų66.867%0.67136%0.356SS*.THydrogen-bonded Turntrans-80.73.7175.778.20000114.9E182 K183 E184E182-S186 WeakPolarHBondContact O-CB 3.21Å; E182-S186 PolarHBondContact O-N 2.99Å; K183-S186 PolarHBondContact O-OG 3.26Å; E184-S186 PolarHBondContact O-N 3.09Å
187K90Very high89.3Confident50 Ų5062.4 Ų62.422%0.21733%0.329CS..SBendtrans-86152.5175.2-65.5178.6-179173.70110.6T85 E184 K185 L189 P190T85-K187 PolarHBondContact O-NZ 3.24Å; E184-K187 VanDerWaalsContact CD-NZ 3.29Å; E184-K187 WeakPolarHBondContact O-CB 3.4Å; E184-K187 PolarHBondContact O-N 3.35Å; E184-K187 VanDerWaalsContact O-N 3.15Å; E184-K187 IonicContact OE1-NZ 2.61Å; E184-K187 PolarHBondContact OE1-NZ 3.03Å; E184-K187 VanDerWaalsContact OE2-CE 3.27Å; E184-K187 WeakPolarHBondContact OE2-CE 3.29Å; E184-K187 IonicContact OE2-NZ 3.87Å; E184-K187 PolarHBondContact OE2-NZ 3.21Å; K185-K187 VanDerWaalsContact C-N 3.28Å; K185-K187 PolarHBondContact O-N 2.84Å; K187-L189 PolarHBondContact O-N 2.96Å; K187-P190 WeakPolarHBondContact O-CD 3.49Å
188P88.1Confident89.8Confident142 Ų14261.1 Ų61.192%0.92232%0.322SS*.SBendtrans-57.6-33.4174.8-25.834.7000114.2
189L90Very high89.8Confident51 Ų5165.6 Ų65.627%0.26735%0.352SS..SBendtrans-129.784.7173.4-176.161.6000110I165 H166 K168 K187I165-L189 HydrophobicContact CB-CD2 4.21Å; I165-L189 HydrophobicContact CG2-CD1 4.4Å; I165-L189 HydrophobicContact CG2-CD2 4.21Å; I165-L189 WeakPolarHBondContact O-CD1 3.32Å; I165-L189 WeakPolarHBondContact O-CD2 2.95Å; H166-L189 WeakPolarHBondContact O-CD1 3.35Å; K168-L189 HydrophobicContact CB-CD1 4.29Å; K168-L189 HydrophobicContact CB-CG 4.42Å; K168-L189 PolarHBondContact NZ-O 2.74Å; K187-L189 PolarHBondContact O-N 2.96Å
190P91.3Very high89.3Confident25 Ų2563.8 Ų63.816%0.16235%0.346CS..  trans-64.6153-17628.9-35.9000111.6K168 E184 K187 L192K168-P190 WeakPolarHBondContact CE-O 3.2Å; E184-P190 VanDerWaalsContact O-CB 3.28Å; E184-P190 WeakPolarHBondContact O-CB 3.45Å; K187-P190 WeakPolarHBondContact O-CD 3.49Å; P190-L192 HydrophobicContact CB-CD2 4.13Å; P190-L192 HydrophobicContact CB-CG 4.31Å; P190-L192 HydrophobicContact CG-CD1 4.46Å; P190-L192 HydrophobicContact CG-CD2 4.13Å; P190-L192 HydrophobicContact CG-CG 4.12Å
191T91.5Very high88.2Confident26 Ų2664.9 Ų64.916%0.1635%0.35CS..  trans-96.490.8167.2-38.50000108.7K168 D170 E184K168-T191 WeakPolarHBondContact CE-OG1 3.38Å; K168-T191 PolarHBondContact NZ-OG1 2.94Å; K168-T191 VanDerWaalsContact NZ-OG1 3.11Å; D170-T191 HydrophobicContact CB-CG2 4.12Å; E184-T191 WeakPolarHBondContact OE1-CB 3.42Å; E184-T191 PolarHBondContact OE1-N 3Å; E184-T191 PolarHBondContact OE1-OG1 3.07Å
192L92.4Very high86.9Confident13 Ų1366.4 Ų66.47%0.06837%0.367CS..BIsolated β-bridgetrans-73.8164.9179-60.9173.7000110.7K168 Y169 D170 A180 K185 P190 D196 D200K168-L192 WeakPolarHBondContact O-CB 3.38Å; K168-L192 PolarHBondContact O-N 2.79Å; Y169-L192 CarbonylContact C-O 3.59Å; Y169-L192 VanDerWaalsContact CA-O 3.31Å; Y169-L192 WeakPolarHBondContact CA-O 3.44Å; Y169-L192 HydrophobicContact CD1-CB 3.38Å; Y169-L192 HydrophobicContact CD1-CD1 4.12Å; Y169-L192 HydrophobicContact CD1-CG 4.4Å; Y169-L192 HydrophobicContact CE1-CB 3.61Å; Y169-L192 HydrophobicContact CE1-CD1 3.48Å; Y169-L192 VanDerWaalsContact CE1-CD1 3.48Å; Y169-L192 HydrophobicContact CE1-CG 4.21Å; Y169-L192 HydrophobicContact CG-CB 4.22Å; D170-L192 PolarHBondContact N-O 2.86Å; A180-L192 HydrophobicContact CB-CD2 4.14Å; K185-L192 HydrophobicContact CG-CD2 4.48Å; P190-L192 HydrophobicContact CB-CD2 4.13Å; P190-L192 HydrophobicContact CB-CG 4.31Å; P190-L192 HydrophobicContact CG-CD1 4.46Å; P190-L192 HydrophobicContact CG-CD2 4.13Å; P190-L192 HydrophobicContact CG-CG 4.12Å; L192-D196 HydrophobicContact CB-CB 3.82Å; L192-D196 HydrophobicContact CD2-CB 4.05Å; L192-D196 HydrophobicContact CG-CB 4.38Å; L192-D200 VanDerWaalsContact CD1-OD2 3.31Å; L192-D200 WeakPolarHBondContact CD1-OD2 3.37Å
193K93.1Very high86.5Confident52 Ų5262 Ų6223%0.22635%0.345CS..  trans-129.7-171.5-176.8-62.8-174.6-161.7155.20112.3D170 D177 R178 E179 A195 D196 F197D170-K193 WeakPolarHBondContact O-CA 3.42Å; D177-K193 PolarHBondContact O-NZ 3.16Å; R178-K193 VanDerWaalsContact C-CB 3.49Å; R178-K193 HydrophobicContact CB-CB 4.45Å; R178-K193 CarbonylContact O-C 3.59Å; R178-K193 WeakPolarHBondContact O-CB 3.39Å; E179-K193 WeakPolarHBondContact O-CD 3.25Å; E179-K193 WeakPolarHBondContact O-CE 3.26Å; E179-K193 PolarHBondContact O-NZ 3.33Å; K193-A195 PolarHBondContact O-N 2.89Å; K193-D196 PolarHBondContact N-OD2 3.38Å; K193-D196 WeakPolarHBondContact O-CB 3.46Å; K193-D196 PolarHBondContact O-N 3.49Å; K193-D196 VanDerWaalsContact O-N 3.17Å; K193-F197 WeakPolarHBondContact O-CB 3.38Å; K193-F197 PolarHBondContact O-N 3.25Å
194D91.9Very high86.6Confident2 Ų254.9 Ų54.91%0.01131%0.314CS..Hα-helixtrans-53.8-45.3-173.6-45.4-141.9000113.3L171 K172 G173 S174 R178 F197 L198 F464L171-D194 HydrophobicContact CD2-CB 4.48Å; K172-D194 PolarHBondContact N-OD1 2.73Å; K172-D194 PolarHBondContact N-OD2 3.02Å; G173-D194 WeakPolarHBondContact CA-OD1 3.24Å; G173-D194 PolarHBondContact N-OD1 3.02Å; S174-D194 PolarHBondContact N-OD1 2.85Å; R178-D194 HydrophobicContact CB-CB 3.82Å; R178-D194 HydrophobicContact CG-CB 4.44Å; R178-D194 IonicContact CZ-OD2 3.64Å; R178-D194 IonicContact NE-OD1 3.42Å; R178-D194 IonicContact NE-OD2 3.79Å; R178-D194 PolarHBondContact NE-OD2 3.45Å; R178-D194 IonicContact NH2-OD2 2.72Å; R178-D194 PolarHBondContact NH2-OD2 3.22Å; R178-D194 PolarHBondContact O-N 3.29Å; D194-F197 PolarHBondContact O-N 2.65Å; D194-L198 WeakPolarHBondContact O-CG 3.47Å; D194-L198 PolarHBondContact O-N 3.24Å; D194-L198 VanDerWaalsContact O-N 3.12Å; D194-F464 HydrophobicContact CB-CE1 4.14Å; D194-F464 HydrophobicContact CB-CE2 4.16Å; D194-F464 HydrophobicContact CB-CZ 3.62Å
195A89.8Confident86.7Confident39 Ų3955.8 Ų55.832%0.32232%0.318SS..Hα-helixtrans-72.7-36.5179.100000112.4R178 E179 K193 T199R178-A195 VanDerWaalsContact O-CB 3.26Å; R178-A195 WeakPolarHBondContact O-CB 3.35Å; R178-A195 PolarHBondContact O-N 3.47Å; E179-A195 HydrophobicContact CB-CB 4.36Å; K193-A195 PolarHBondContact O-N 2.89Å; A195-T199 PolarHBondContact O-N 3.28Å; A195-T199 PolarHBondContact O-OG1 3.01Å
196D91.4Very high86.8Confident4 Ų451.8 Ų51.82%0.02130%0.301CS..Hα-helixtrans-64.4-43.1172.5-53.1-71.9000110.4E179 A180 K185 L192 K193 L198 T199 D200E179-D196 WeakPolarHBondContact CA-OD2 3.22Å; E179-D196 VanDerWaalsContact CG-OD1 3.22Å; E179-D196 WeakPolarHBondContact CG-OD1 3.39Å; A180-D196 PolarHBondContact N-OD2 3.31Å; K185-D196 WeakPolarHBondContact CE-OD1 3.25Å; K185-D196 IonicContact NZ-OD1 2.71Å; K185-D196 PolarHBondContact NZ-OD1 2.98Å; L192-D196 HydrophobicContact CB-CB 3.82Å; L192-D196 HydrophobicContact CD2-CB 4.05Å; L192-D196 HydrophobicContact CG-CB 4.38Å; K193-D196 PolarHBondContact N-OD2 3.38Å; K193-D196 WeakPolarHBondContact O-CB 3.46Å; K193-D196 PolarHBondContact O-N 3.49Å; K193-D196 VanDerWaalsContact O-N 3.17Å; D196-L198 PolarHBondContact O-N 2.93Å; D196-T199 CarbonylContact O-C 3.54Å; D196-T199 WeakPolarHBondContact O-CA 3.28Å; D196-T199 WeakPolarHBondContact O-CB 3.41Å; D196-T199 PolarHBondContact O-N 2.98Å; D196-D200 WeakPolarHBondContact O-CB 3.13Å; D196-D200 PolarHBondContact O-N 3.27Å
197F89.8Confident87Confident2 Ų248 Ų481%0.00928%0.277CS..Hα-helixtrans-59.4-46.6178.8-174.6-81.6000111.7Y169 L171 K193 D194 T199 D200 L201 M204 I237 C468Y169-F197 HydrophobicContact CD1-CB 3.74Å; Y169-F197 AromaticContact CD1-CD2 3.67Å; Y169-F197 HydrophobicContact CD1-CD2 3.67Å; Y169-F197 HydrophobicContact CD1-CG 4.2Å; Y169-F197 AromaticContact CD2-CD2 3.86Å; Y169-F197 HydrophobicContact CD2-CD2 3.86Å; Y169-F197 HydrophobicContact CD2-CE2 4.3Å; Y169-F197 HydrophobicContact CE1-CB 4.03Å; Y169-F197 AromaticContact CE1-CD2 4Å; Y169-F197 HydrophobicContact CE1-CD2 4Å; Y169-F197 HydrophobicContact CE1-CG 4.45Å; Y169-F197 HydrophobicContact CE2-CD2 4.17Å; Y169-F197 HydrophobicContact CG-CB 4.45Å; Y169-F197 AromaticContact CG-CD2 3.62Å; Y169-F197 HydrophobicContact CG-CD2 3.62Å; Y169-F197 HydrophobicContact CG-CE2 4.44Å; L171-F197 HydrophobicContact CD1-CD2 4.24Å; L171-F197 HydrophobicContact CD1-CE2 4.43Å; L171-F197 HydrophobicContact CD1-CG 4.49Å; L171-F197 HydrophobicContact CD2-CB 3.86Å; L171-F197 HydrophobicContact CD2-CD2 4.26Å; L171-F197 HydrophobicContact CD2-CG 4.11Å; K193-F197 WeakPolarHBondContact O-CB 3.38Å; K193-F197 PolarHBondContact O-N 3.25Å; D194-F197 PolarHBondContact O-N 2.65Å; F197-T199 PolarHBondContact O-N 2.75Å; F197-D200 PolarHBondContact O-N 3.48Å; F197-L201 HydrophobicContact CD2-CD1 4.36Å; F197-L201 HydrophobicContact CE2-CD1 3.96Å; F197-L201 HydrophobicContact CZ-CB 4.43Å; F197-L201 HydrophobicContact CZ-CD1 4.48Å; F197-L201 PolarHBondContact O-N 3.25Å; F197-M204 HydrophobicContact CZ-CG 4.15Å; F197-M204 HydrophobicContact CZ-SD 4.38Å; F197-I237 HydrophobicContact CE2-CD1 4.19Å; F197-C468 HydrophobicContact CD1-CB 4.38Å; F197-C468 HydrophobicContact CE1-CB 3.51Å; F197-C468 WeakPolarHBondContact CE1-SG 3.29Å; F197-C468 HydrophobicContact CZ-CB 3.97Å
198L86.9Confident87.1Confident112 Ų11253.5 Ų53.559%0.58630%0.303SS*.Hα-helixtrans-63.2-20.5175.3-69.1175.7000113.6D194 D196 F464D194-L198 WeakPolarHBondContact O-CG 3.47Å; D194-L198 PolarHBondContact O-N 3.24Å; D194-L198 VanDerWaalsContact O-N 3.12Å; D196-L198 PolarHBondContact O-N 2.93Å; L198-F464 HydrophobicContact CD1-CE2 4.09Å; L198-F464 HydrophobicContact CD2-CE2 4.25Å; L198-F464 HydrophobicContact CD2-CZ 4.49Å; L198-F464 HydrophobicContact CG-CE2 4.19Å; L198-F464 HydrophobicContact CG-CZ 4.31Å
199T85.1Confident87.4Confident118 Ų11854.9 Ų54.972%0.72430%0.297SS*.Hα-helixtrans-92.5-40.7179-53.10000111.9A195 D196 F197A195-T199 PolarHBondContact O-N 3.28Å; A195-T199 PolarHBondContact O-OG1 3.01Å; D196-T199 CarbonylContact O-C 3.54Å; D196-T199 WeakPolarHBondContact O-CA 3.28Å; D196-T199 WeakPolarHBondContact O-CB 3.41Å; D196-T199 PolarHBondContact O-N 2.98Å; F197-T199 PolarHBondContact O-N 2.75Å
200D78Confident87.6Confident77 Ų7754.6 Ų54.641%0.41230%0.3SS..Hα-helixtrans-90.8-22.7-170.4-72.2-7.3000114.6Y169 L192 D196 F197Y169-D200 HydrophobicContact CE1-CB 4.45Å; Y169-D200 WeakPolarHBondContact OH-CB 3.41Å; L192-D200 VanDerWaalsContact CD1-OD2 3.31Å; L192-D200 WeakPolarHBondContact CD1-OD2 3.37Å; D196-D200 WeakPolarHBondContact O-CB 3.13Å; D196-D200 PolarHBondContact O-N 3.27Å; F197-D200 PolarHBondContact O-N 3.48Å
201L65.1Low87.8Confident28 Ų2855.4 Ų55.415%0.14730%0.301CS..  trans-136.8110-173.8-84.2170.6000111.9Y169 F197 K203 V239Y169-L201 HydrophobicContact CE2-CD1 3.56Å; F197-L201 HydrophobicContact CD2-CD1 4.36Å; F197-L201 HydrophobicContact CE2-CD1 3.96Å; F197-L201 HydrophobicContact CZ-CB 4.43Å; F197-L201 HydrophobicContact CZ-CD1 4.48Å; F197-L201 PolarHBondContact O-N 3.25Å; L201-K203 PolarHBondContact O-N 3.24Å; L201-V239 HydrophobicContact CD1-CG2 4.44Å
202C63.4Low88Confident117 Ų11761.5 Ų61.579%0.79133%0.325SS*.SBendtrans-73.880.9162.8-1630000109.4
203K82.4Confident88.1Confident79 Ų7967.3 Ų67.334%0.34335%0.35SS..  trans63.9157.3175.2-60.1177.5172.3176.30117.7L201 C468 D470L201-K203 PolarHBondContact O-N 3.24Å; K203-C468 CarbonylContact C-O 3.51Å; K203-C468 VanDerWaalsContact CA-O 3.31Å; K203-C468 WeakPolarHBondContact CA-O 3.34Å; K203-D470 HydrophobicContact CB-CB 4.02Å; K203-D470 HydrophobicContact CD-CB 3.64Å; K203-D470 WeakPolarHBondContact CD-OD1 3.43Å; K203-D470 IonicContact NZ-OD1 2.63Å; K203-D470 PolarHBondContact NZ-OD1 3.15Å
204M89.6Confident88.3Confident1 Ų165.2 Ų65.21%0.00534%0.341CS..BIsolated β-bridgetrans-87.9106.7166-65.9166.456.700110F197 I206 M214 I237 Y419 V421 C468 I469 D470F197-M204 HydrophobicContact CZ-CG 4.15Å; F197-M204 HydrophobicContact CZ-SD 4.38Å; M204-I206 HydrophobicContact CB-CG2 4.4Å; M204-I206 HydrophobicContact CE-CG2 4.39Å; M204-I206 PolarHBondContact O-N 2.83Å; M204-I206 VanDerWaalsContact O-N 3.11Å; M204-M214 HydrophobicContact CE-SD 4.48Å; M204-I237 HydrophobicContact SD-CD1 3.64Å; M204-Y419 HydrophobicContact CB-CE1 4.21Å; M204-Y419 HydrophobicContact CE-CD1 4.05Å; M204-Y419 HydrophobicContact CE-CD2 4.44Å; M204-Y419 HydrophobicContact CE-CG 3.9Å; M204-Y419 HydrophobicContact CG-CD1 4Å; M204-Y419 HydrophobicContact CG-CE1 3.83Å; M204-V421 HydrophobicContact CE-CG2 3.88Å; M204-C468 PolarHBondContact N-O 2.67Å; M204-I469 HydrophobicContact CB-CG1 4.38Å; M204-I469 WeakPolarHBondContact O-CG2 3.45Å; M204-I469 HydrophobicContact SD-CG1 4.34Å; M204-D470 PolarHBondContact O-N 2.83Å
205H91.3Very high88.5Confident51 Ų5166 Ų6624%0.23635%0.345CS..  trans-80.485.1175.1-58.8-71.6000110.8S409 S410 D470H205-S409 CarbonylContact O-C 3.53Å; H205-S409 WeakPolarHBondContact O-CA 3.29Å; H205-S409 VanDerWaalsContact O-CB 3.31Å; H205-S409 WeakPolarHBondContact O-CB 3.48Å; H205-S410 PolarHBondContact O-N 3.41Å; H205-D470 IonicContact CE1-OD2 3.74Å; H205-D470 PolarHBondContact CE1-OD2 3.36Å; H205-D470 VanDerWaalsContact CE1-OD2 3.23Å; H205-D470 VanDerWaalsContact ND1-CB 3.33Å; H205-D470 WeakPolarHBondContact ND1-CB 3.35Å; H205-D470 IonicContact ND1-OD2 3.18Å; H205-D470 PolarHBondContact ND1-OD2 2.71Å; H205-D470 VanDerWaalsContact ND1-OD2 3.14Å
206I93Very high88.8Confident3 Ų367.1 Ų67.12%0.01535%0.35CS..  trans-105.7-8.7178.763.5178.4000113.9M204 S210 K211 M214 I407 Y419 I469M204-I206 HydrophobicContact CB-CG2 4.4Å; M204-I206 HydrophobicContact CE-CG2 4.39Å; M204-I206 PolarHBondContact O-N 2.83Å; M204-I206 VanDerWaalsContact O-N 3.11Å; I206-S210 VanDerWaalsContact O-CB 3.25Å; I206-S210 WeakPolarHBondContact O-CB 3.42Å; I206-S210 PolarHBondContact O-OG 3.2Å; I206-K211 HydrophobicContact CD1-CB 4.38Å; I206-K211 HydrophobicContact CG1-CB 4.25Å; I206-M214 HydrophobicContact CD1-CB 4.49Å; I206-M214 HydrophobicContact CD1-SD 3.94Å; I206-I407 HydrophobicContact CB-CG2 3.96Å; I206-I407 HydrophobicContact CD1-CG2 4.28Å; I206-I407 HydrophobicContact CG2-CG2 3.81Å; I206-Y419 HydrophobicContact CG2-CD2 3.57Å; I206-Y419 HydrophobicContact CG2-CE2 3.71Å; I206-I469 HydrophobicContact CD1-CG2 3.83Å; I206-I469 HydrophobicContact CG1-CG2 3.69Å
207G92.3Very high89.1Confident17 Ų1768.4 Ų68.418%0.17536%0.358CS..  trans81.8157.9179.100000113.5E209 S210 K211G207-E209 PolarHBondContact O-N 3.4Å; G207-S210 PolarHBondContact O-N 3.24Å; G207-K211 VanDerWaalsContact O-CB 3.28Å; G207-K211 WeakPolarHBondContact O-CB 3.39Å; G207-K211 PolarHBondContact O-N 2.83Å
208E93.1Very high89.5Confident164 Ų16468.3 Ų68.377%0.76636%0.358SS*.Hα-helixtrans-59.1-43.7-166-167.9-175.1163.900113.8K211 K212E208-K211 PolarHBondContact O-N 3.05Å; E208-K212 VanDerWaalsContact O-CB 3.26Å; E208-K212 WeakPolarHBondContact O-CB 3.5Å; E208-K212 PolarHBondContact O-N 3.15Å
209E94.1Very high90Very high171 Ų17167.7 Ų67.780%0.79935%0.352SS*.Hα-helixtrans-63.7-48.3179.7-173-179.8179.400111.8G207 K212 K213G207-E209 PolarHBondContact O-N 3.4Å; E209-K212 PolarHBondContact O-N 2.8Å; E209-K213 WeakPolarHBondContact O-CB 3.37Å; E209-K213 PolarHBondContact O-N 3.32Å
210S94Very high90.6Very high45 Ų4564.8 Ų64.832%0.31534%0.336SS..Hα-helixtrans-65.3-41.5178.8-55.60000111.3I206 G207 K213 M214I206-S210 VanDerWaalsContact O-CB 3.25Å; I206-S210 WeakPolarHBondContact O-CB 3.42Å; I206-S210 PolarHBondContact O-OG 3.2Å; G207-S210 PolarHBondContact O-N 3.24Å; S210-K213 PolarHBondContact O-N 3.25Å; S210-M214 VanDerWaalsContact O-CB 3.22Å; S210-M214 WeakPolarHBondContact O-CB 3.33Å; S210-M214 PolarHBondContact O-N 3.02Å
211K95.2Very high91.5Very high42 Ų4261.1 Ų61.118%0.18332%0.316CS..Hα-helixtrans-58.4-51.3174.1177.9173.9-167.6164.80111.4I206 G207 E208 K213 M214 L215 I469 D470I206-K211 HydrophobicContact CD1-CB 4.38Å; I206-K211 HydrophobicContact CG1-CB 4.25Å; G207-K211 VanDerWaalsContact O-CB 3.28Å; G207-K211 WeakPolarHBondContact O-CB 3.39Å; G207-K211 PolarHBondContact O-N 2.83Å; E208-K211 PolarHBondContact O-N 3.05Å; K211-K213 PolarHBondContact O-N 3.28Å; K211-M214 PolarHBondContact O-N 3.24Å; K211-L215 HydrophobicContact CG-CD1 3.87Å; K211-L215 HydrophobicContact CG-CG 4.47Å; K211-L215 WeakPolarHBondContact O-CB 3.33Å; K211-L215 WeakPolarHBondContact O-CG 3.11Å; K211-L215 PolarHBondContact O-N 3.1Å; K211-I469 HydrophobicContact CB-CG2 4.01Å; K211-I469 HydrophobicContact CD-CB 4.42Å; K211-I469 HydrophobicContact CD-CG2 3.74Å; K211-I469 HydrophobicContact CG-CB 4.47Å; K211-I469 HydrophobicContact CG-CG2 3.71Å; K211-I469 PolarHBondContact NZ-O 2.99Å; K211-D470 VanDerWaalsContact CD-OXT 3.25Å; K211-D470 WeakPolarHBondContact CD-OXT 3.24Å; K211-D470 PolarHBondContact NZ-OXT 3.09Å
212K96Very high93.1Very high154 Ų15460 Ų6067%0.6731%0.31SS*.Hα-helixtrans-60.5-44.3178.4-176.1176-178.4175.70112.1E208 E209 S216E208-K212 VanDerWaalsContact O-CB 3.26Å; E208-K212 WeakPolarHBondContact O-CB 3.5Å; E208-K212 PolarHBondContact O-N 3.15Å; E209-K212 PolarHBondContact O-N 2.8Å; K212-S216 VanDerWaalsContact O-CB 3.25Å; K212-S216 WeakPolarHBondContact O-CB 3.47Å; K212-S216 PolarHBondContact O-N 2.85Å
213K95.6Very high94.6Very high136 Ų13659.4 Ų59.459%0.59130%0.296SS*.Hα-helixtrans-63.8-46.1176.5-174.9-177.4175.5-172.80111.6E209 S210 K211 T217E209-K213 WeakPolarHBondContact O-CB 3.37Å; E209-K213 PolarHBondContact O-N 3.32Å; S210-K213 PolarHBondContact O-N 3.25Å; K211-K213 PolarHBondContact O-N 3.28Å; K213-T217 WeakPolarHBondContact O-CB 3.36Å; K213-T217 PolarHBondContact O-N 3.02Å; K213-T217 PolarHBondContact O-OG1 2.81Å
214M95.7Very high95.3Very high7 Ų756 Ų563%0.03428%0.281CS..Hα-helixtrans-63.7-49.3179.8179-178.815200111.5L133 M204 I206 S210 K211 T217 L218 L235 I407 V421 V465 I469L133-M214 HydrophobicContact CD1-CG 4.38Å; M204-M214 HydrophobicContact CE-SD 4.48Å; I206-M214 HydrophobicContact CD1-CB 4.49Å; I206-M214 HydrophobicContact CD1-SD 3.94Å; S210-M214 VanDerWaalsContact O-CB 3.22Å; S210-M214 WeakPolarHBondContact O-CB 3.33Å; S210-M214 PolarHBondContact O-N 3.02Å; K211-M214 PolarHBondContact O-N 3.24Å; M214-T217 PolarHBondContact O-N 3Å; M214-L218 VanDerWaalsContact O-CB 3.32Å; M214-L218 WeakPolarHBondContact O-CB 3.34Å; M214-L218 PolarHBondContact O-N 2.83Å; M214-L235 HydrophobicContact CE-CD2 4.3Å; M214-I407 HydrophobicContact CB-CD1 4.28Å; M214-I407 HydrophobicContact CG-CD1 4.18Å; M214-I407 HydrophobicContact SD-CD1 3.77Å; M214-V421 HydrophobicContact CE-CG1 3.76Å; M214-V421 HydrophobicContact SD-CG1 4.46Å; M214-V465 HydrophobicContact CE-CG1 3.75Å; M214-I469 HydrophobicContact CE-CD1 3.64Å; M214-I469 HydrophobicContact SD-CD1 3.87Å
215L96.7Very high95.7Very high20 Ų2056 Ų5611%0.10528%0.281CS..Hα-helixtrans-63-45.5179.3-70.3174.4000111.5K211 T217 L218 E219 L462 V465 E466 I469K211-L215 HydrophobicContact CG-CD1 3.87Å; K211-L215 HydrophobicContact CG-CG 4.47Å; K211-L215 WeakPolarHBondContact O-CB 3.33Å; K211-L215 WeakPolarHBondContact O-CG 3.11Å; K211-L215 PolarHBondContact O-N 3.1Å; L215-T217 VanDerWaalsContact C-N 3.29Å; L215-T217 PolarHBondContact O-N 3.49Å; L215-L218 PolarHBondContact O-N 2.94Å; L215-L218 VanDerWaalsContact O-N 3.17Å; L215-E219 WeakPolarHBondContact O-CB 3.38Å; L215-E219 WeakPolarHBondContact O-CG 3.29Å; L215-E219 PolarHBondContact O-N 3.12Å; L215-L462 HydrophobicContact CD2-CD1 4.28Å; L215-V465 HydrophobicContact CD2-CG1 4.45Å; L215-E466 HydrophobicContact CD1-CG 4.22Å; L215-E466 HydrophobicContact CD2-CB 4.33Å; L215-I469 HydrophobicContact CD2-CD1 4.3Å
216S97Very high95.8Very high61 Ų6155.7 Ų55.743%0.42728%0.28SS..Hα-helixtrans-61.6-36.1176.4-177.80000112.9K212 C220K212-S216 VanDerWaalsContact O-CB 3.25Å; K212-S216 WeakPolarHBondContact O-CB 3.47Å; K212-S216 PolarHBondContact O-N 2.85Å; S216-C220 PolarHBondContact O-N 2.9Å; S216-C220 PolarHBondContact O-SG 2.72Å
217T97.4Very high95.9Very high31 Ų3161.4 Ų61.419%0.1931%0.306CS..Hα-helixtrans-68.2-45.6173.9-51.60000111L133 K213 M214 L215 E219 C220 D221L133-T217 HydrophobicContact CG-CG2 4.04Å; K213-T217 WeakPolarHBondContact O-CB 3.36Å; K213-T217 PolarHBondContact O-N 3.02Å; K213-T217 PolarHBondContact O-OG1 2.81Å; M214-T217 PolarHBondContact O-N 3Å; L215-T217 VanDerWaalsContact C-N 3.29Å; L215-T217 PolarHBondContact O-N 3.49Å; T217-E219 VanDerWaalsContact C-N 3.33Å; T217-E219 PolarHBondContact O-N 3.38Å; T217-C220 PolarHBondContact O-N 2.89Å; T217-D221 VanDerWaalsContact O-CG 3.26Å; T217-D221 PolarHBondContact O-N 2.91Å
218L97.5Very high95.9Very high0 Ų061.6 Ų61.60%030%0.304CS..Hα-helixtrans-62.7-37.4178.7-17859.4000112.3L133 M214 L215 D221 I222 L235 I423 L462 V465L133-L218 HydrophobicContact CD1-CB 3.98Å; L133-L218 HydrophobicContact CD1-CD1 4.21Å; M214-L218 VanDerWaalsContact O-CB 3.32Å; M214-L218 WeakPolarHBondContact O-CB 3.34Å; M214-L218 PolarHBondContact O-N 2.83Å; L215-L218 PolarHBondContact O-N 2.94Å; L215-L218 VanDerWaalsContact O-N 3.17Å; L218-D221 PolarHBondContact O-N 3.5Å; L218-I222 HydrophobicContact CD1-CD1 3.74Å; L218-I222 HydrophobicContact CD1-CG1 4.03Å; L218-I222 HydrophobicContact CG-CD1 3.77Å; L218-I222 HydrophobicContact CG-CG1 4.41Å; L218-I222 VanDerWaalsContact O-CB 3.25Å; L218-I222 WeakPolarHBondContact O-CB 3.44Å; L218-I222 VanDerWaalsContact O-CG1 3.23Å; L218-I222 WeakPolarHBondContact O-CG1 3.36Å; L218-I222 PolarHBondContact O-N 2.85Å; L218-L235 HydrophobicContact CD1-CD1 4.23Å; L218-I423 HydrophobicContact CD1-CD1 3.85Å; L218-I423 HydrophobicContact CD1-CG1 4.19Å; L218-L462 HydrophobicContact CD2-CD1 4.03Å; L218-L462 HydrophobicContact CG-CD1 4.09Å; L218-V465 HydrophobicContact CD2-CB 3.95Å; L218-V465 HydrophobicContact CD2-CG1 3.63Å; L218-V465 HydrophobicContact CD2-CG2 4.22Å
219E97.4Very high95.9Very high100 Ų10057.1 Ų57.147%0.46729%0.285SS..Hα-helixtrans-59.3-49.3172.4-78.8171.3178.300111.8L215 T217 I222 Q223 L462L215-E219 WeakPolarHBondContact O-CB 3.38Å; L215-E219 WeakPolarHBondContact O-CG 3.29Å; L215-E219 PolarHBondContact O-N 3.12Å; T217-E219 VanDerWaalsContact C-N 3.33Å; T217-E219 PolarHBondContact O-N 3.38Å; E219-I222 PolarHBondContact O-N 2.89Å; E219-Q223 WeakPolarHBondContact O-CB 3.32Å; E219-Q223 PolarHBondContact O-N 2.93Å; E219-L462 HydrophobicContact CG-CD1 3.88Å; E219-L462 HydrophobicContact CG-CD2 3.65Å; E219-L462 HydrophobicContact CG-CG 4.43Å
220C97.5Very high95.9Very high56 Ų5649 Ų4938%0.37825%0.247SC..Hα-helixtrans-63.6-42.8178.8-63.10000111.4Y124 S216 T217 Q223 F224Y124-C220 HydrophobicContact CE2-CB 4.49Å; Y124-C220 VanDerWaalsContact OH-CB 3.29Å; Y124-C220 WeakPolarHBondContact OH-CB 3.47Å; Y124-C220 PolarHBondContact OH-O 3.38Å; S216-C220 PolarHBondContact O-N 2.9Å; S216-C220 PolarHBondContact O-SG 2.72Å; T217-C220 PolarHBondContact O-N 2.89Å; C220-Q223 PolarHBondContact O-N 2.89Å; C220-F224 PolarHBondContact O-N 3.11Å
221D98.2Very high95.8Very high0 Ų046.9 Ų46.90%023%0.232CC..Hα-helixtrans-66.4-43179-69.5-24.2000111.5Y124 T132 L133 L134 T217 L218 F224 L225 I423Y124-D221 VanDerWaalsContact CE1-OD1 3.28Å; Y124-D221 WeakPolarHBondContact CE1-OD1 3.4Å; Y124-D221 VanDerWaalsContact CZ-OD1 3.32Å; Y124-D221 WeakPolarHBondContact OH-CA 3.4Å; Y124-D221 PolarHBondContact OH-N 3.42Å; Y124-D221 VanDerWaalsContact OH-N 3.12Å; Y124-D221 PolarHBondContact OH-OD1 2.83Å; T132-D221 WeakPolarHBondContact CB-OD1 3.48Å; T132-D221 PolarHBondContact OG1-OD1 2.82Å; T132-D221 PolarHBondContact OG1-OD2 2.85Å; L133-D221 WeakPolarHBondContact CA-OD2 3.25Å; L133-D221 VanDerWaalsContact CB-OD2 3.29Å; L133-D221 WeakPolarHBondContact CB-OD2 3.32Å; L133-D221 PolarHBondContact N-OD2 3.49Å; L134-D221 HydrophobicContact CD1-CB 4.49Å; L134-D221 HydrophobicContact CD2-CB 4.18Å; L134-D221 HydrophobicContact CG-CB 4Å; T217-D221 VanDerWaalsContact O-CG 3.26Å; T217-D221 PolarHBondContact O-N 2.91Å; L218-D221 PolarHBondContact O-N 3.5Å; D221-F224 PolarHBondContact O-N 3.18Å; D221-L225 VanDerWaalsContact O-CG 3.26Å; D221-L225 WeakPolarHBondContact O-CG 3.14Å; D221-L225 PolarHBondContact O-N 2.94Å; D221-I423 HydrophobicContact CB-CD1 3.64Å
222I97.2Very high95.5Very high5 Ų547.9 Ų47.93%0.02624%0.239CC..Hα-helixtrans-65.3-40.2175.8-74.7173.3000110.9L218 E219 L225 Q226 Y233 G458 L461 L462L218-I222 HydrophobicContact CD1-CD1 3.74Å; L218-I222 HydrophobicContact CD1-CG1 4.03Å; L218-I222 HydrophobicContact CG-CD1 3.77Å; L218-I222 HydrophobicContact CG-CG1 4.41Å; L218-I222 VanDerWaalsContact O-CB 3.25Å; L218-I222 WeakPolarHBondContact O-CB 3.44Å; L218-I222 VanDerWaalsContact O-CG1 3.23Å; L218-I222 WeakPolarHBondContact O-CG1 3.36Å; L218-I222 PolarHBondContact O-N 2.85Å; E219-I222 PolarHBondContact O-N 2.89Å; I222-L225 PolarHBondContact O-N 2.86Å; I222-Q226 HydrophobicContact CG2-CG 4.34Å; I222-Q226 VanDerWaalsContact O-CG 3.25Å; I222-Q226 WeakPolarHBondContact O-CG 3.13Å; I222-Q226 PolarHBondContact O-N 2.75Å; I222-Y233 HydrophobicContact CG1-CE2 4.47Å; I222-G458 VanDerWaalsContact CG2-CA 3.49Å; I222-L461 HydrophobicContact CD1-CB 4.47Å; I222-L461 HydrophobicContact CD1-CD2 4.26Å; I222-L461 HydrophobicContact CD1-CG 4.43Å; I222-L462 HydrophobicContact CD1-CB 4.07Å
223Q96.6Very high95.5Very high104 Ų10440.5 Ų40.549%0.48621%0.207SC..Hα-helixtrans-59.6-46.9174.2-178.1-177.9-20.800111E219 C220 L225 Q226 E227E219-Q223 WeakPolarHBondContact O-CB 3.32Å; E219-Q223 PolarHBondContact O-N 2.93Å; C220-Q223 PolarHBondContact O-N 2.89Å; Q223-L225 VanDerWaalsContact C-N 3.3Å; Q223-L225 PolarHBondContact O-N 2.75Å; Q223-Q226 WeakPolarHBondContact O-CB 3.48Å; Q223-Q226 PolarHBondContact O-N 3.16Å; Q223-Q226 VanDerWaalsContact O-N 3.14Å; Q223-E227 HydrophobicContact CG-CG 4.47Å; Q223-E227 WeakPolarHBondContact CG-OE1 3.28Å; Q223-E227 PolarHBondContact NE2-OE1 2.64Å; Q223-E227 WeakPolarHBondContact O-CG 3.43Å; Q223-E227 PolarHBondContact O-N 3.16Å
224F97Very high95.4Very high8 Ų834 Ų344%0.03518%0.179CC..Hα-helixtrans-56.6-43.3175168.4-93.8000112.2E120 Y121 Y124 L134 C220 D221 E227 N228E120-F224 HydrophobicContact CB-CE2 4.05Å; Y121-F224 HydrophobicContact CD2-CE1 4.32Å; Y121-F224 HydrophobicContact CD2-CZ 4.19Å; Y124-F224 HydrophobicContact CD1-CD2 4.31Å; Y124-F224 HydrophobicContact CD1-CG 4.24Å; Y124-F224 HydrophobicContact CD2-CB 3.99Å; Y124-F224 AromaticContact CD2-CD2 3.95Å; Y124-F224 HydrophobicContact CD2-CD2 3.95Å; Y124-F224 HydrophobicContact CD2-CG 4.17Å; Y124-F224 HydrophobicContact CE2-CB 3.93Å; Y124-F224 HydrophobicContact CG-CB 4.33Å; Y124-F224 AromaticContact CG-CD2 3.74Å; Y124-F224 HydrophobicContact CG-CD2 3.74Å; Y124-F224 HydrophobicContact CG-CE2 4.31Å; Y124-F224 HydrophobicContact CG-CG 4.04Å; L134-F224 HydrophobicContact CD1-CD1 3.6Å; L134-F224 HydrophobicContact CD1-CE1 4Å; L134-F224 HydrophobicContact CD1-CG 4.37Å; C220-F224 PolarHBondContact O-N 3.11Å; D221-F224 PolarHBondContact O-N 3.18Å; F224-E227 PolarHBondContact O-N 2.84Å; F224-N228 WeakPolarHBondContact CE2-ND2 3.26Å; F224-N228 WeakPolarHBondContact CZ-ND2 3.36Å; F224-N228 PolarHBondContact O-N 2.89Å; F224-N228 VanDerWaalsContact O-N 3.13Å; F224-N228 PolarHBondContact O-ND2 2.82Å
225L96.9Very high95.5Very high0 Ų033.7 Ų33.70%018%0.178CC..Hα-helixtrans-65.9-37.1177.4-66170.7000112.4L134 D221 I222 Q223 N229 L230 Y233 I423 I426L134-L225 HydrophobicContact CD2-CD1 3.86Å; L134-L225 HydrophobicContact CD2-CD2 3.9Å; L134-L225 HydrophobicContact CD2-CG 3.94Å; D221-L225 VanDerWaalsContact O-CG 3.26Å; D221-L225 WeakPolarHBondContact O-CG 3.14Å; D221-L225 PolarHBondContact O-N 2.94Å; I222-L225 PolarHBondContact O-N 2.86Å; Q223-L225 VanDerWaalsContact C-N 3.3Å; Q223-L225 PolarHBondContact O-N 2.75Å; L225-N229 PolarHBondContact O-N 3.09Å; L225-L230 HydrophobicContact CB-CB 4.39Å; L225-L230 HydrophobicContact CD2-CB 4.18Å; L225-L230 HydrophobicContact CD2-CD1 3.65Å; L225-L230 WeakPolarHBondContact O-CB 3.32Å; L225-L230 PolarHBondContact O-N 3.47Å; L225-Y233 HydrophobicContact CB-CD1 4.41Å; L225-Y233 HydrophobicContact CB-CE1 3.76Å; L225-Y233 HydrophobicContact CD1-CD1 3.83Å; L225-Y233 HydrophobicContact CD1-CD2 3.93Å; L225-Y233 HydrophobicContact CD1-CE1 3.72Å; L225-Y233 HydrophobicContact CD1-CE2 3.84Å; L225-Y233 HydrophobicContact CD1-CG 3.92Å; L225-Y233 HydrophobicContact CG-CE1 4.26Å; L225-I423 HydrophobicContact CD1-CD1 4.17Å; L225-I423 HydrophobicContact CD1-CG2 4.09Å; L225-I426 HydrophobicContact CD1-CG2 4.24Å; L225-I426 HydrophobicContact CD2-CB 3.73Å; L225-I426 HydrophobicContact CD2-CD1 4.16Å; L225-I426 HydrophobicContact CD2-CG2 3.79Å
226Q94.6Very high95.4Very high45 Ų4533 Ų3321%0.2117%0.174CC..Hα-helixtrans-65.2-48.4175.6-72.6171.2-0.400111.8I222 Q223 N228 N229 P454 E455I222-Q226 HydrophobicContact CG2-CG 4.34Å; I222-Q226 VanDerWaalsContact O-CG 3.25Å; I222-Q226 WeakPolarHBondContact O-CG 3.13Å; I222-Q226 PolarHBondContact O-N 2.75Å; Q223-Q226 WeakPolarHBondContact O-CB 3.48Å; Q223-Q226 PolarHBondContact O-N 3.16Å; Q223-Q226 VanDerWaalsContact O-N 3.14Å; Q226-N228 VanDerWaalsContact C-N 3.26Å; Q226-N228 PolarHBondContact O-N 2.69Å; Q226-N229 WeakPolarHBondContact O-CA 3.44Å; Q226-N229 PolarHBondContact O-N 3.13Å; Q226-P454 HydrophobicContact CG-CB 4.44Å; Q226-P454 WeakPolarHBondContact CG-O 3.42Å; Q226-E455 PolarHBondContact NE2-O 3.41Å
227E93.6Very high95.4Very high123 Ų12330.1 Ų30.158%0.57515%0.154SC*.Hα-helixtrans-58-39.8177.6-71.4174.2-174.100111.4Q223 F224 N229Q223-E227 HydrophobicContact CG-CG 4.47Å; Q223-E227 WeakPolarHBondContact CG-OE1 3.28Å; Q223-E227 PolarHBondContact NE2-OE1 2.64Å; Q223-E227 WeakPolarHBondContact O-CG 3.43Å; Q223-E227 PolarHBondContact O-N 3.16Å; F224-E227 PolarHBondContact O-N 2.84Å; E227-N229 PolarHBondContact O-N 2.87Å; E227-N229 PolarHBondContact O-ND2 3.36Å; E227-N229 VanDerWaalsContact O-ND2 3.12Å
228N93.3Very high95.3Very high22 Ų2228.7 Ų28.712%0.11815%0.145CC..THydrogen-bonded Turntrans-79.12.8175.6-74.3-88.3000114.4F224 Q226 L230F224-N228 WeakPolarHBondContact CE2-ND2 3.26Å; F224-N228 WeakPolarHBondContact CZ-ND2 3.36Å; F224-N228 PolarHBondContact O-N 2.89Å; F224-N228 VanDerWaalsContact O-N 3.13Å; F224-N228 PolarHBondContact O-ND2 2.82Å; Q226-N228 VanDerWaalsContact C-N 3.26Å; Q226-N228 PolarHBondContact O-N 2.69Å; N228-L230 VanDerWaalsContact C-N 3.28Å; N228-L230 HydrophobicContact CB-CD1 3.68Å; N228-L230 HydrophobicContact CB-CG 3.79Å; N228-L230 PolarHBondContact O-N 3.06Å
229N92.9Very high95.1Very high70 Ų7028.9 Ų28.937%0.37415%0.146SC..THydrogen-bonded Turntrans56.837.3-178.4-67.2-107.9000113.4L225 Q226 E227 Y430 P454L225-N229 PolarHBondContact O-N 3.09Å; Q226-N229 WeakPolarHBondContact O-CA 3.44Å; Q226-N229 PolarHBondContact O-N 3.13Å; E227-N229 PolarHBondContact O-N 2.87Å; E227-N229 PolarHBondContact O-ND2 3.36Å; E227-N229 VanDerWaalsContact O-ND2 3.12Å; N229-Y430 VanDerWaalsContact O-CB 3.28Å; N229-Y430 WeakPolarHBondContact O-CB 3.42Å; N229-Y430 PolarHBondContact O-N 3.44Å; N229-P454 HydrophobicContact CB-CG 4.43Å
230L93.9Very high95Very high0 Ų024.4 Ų24.40%013%0.125CC..BIsolated β-bridgetrans-94.2143.4179.9-57.1171.1000110Q113 M117 L225 N228 Y233 I426Q113-L230 HydrophobicContact CG-CD2 4Å; M117-L230 HydrophobicContact SD-CD1 3.73Å; L225-L230 HydrophobicContact CB-CB 4.39Å; L225-L230 HydrophobicContact CD2-CB 4.18Å; L225-L230 HydrophobicContact CD2-CD1 3.65Å; L225-L230 WeakPolarHBondContact O-CB 3.32Å; L225-L230 PolarHBondContact O-N 3.47Å; N228-L230 VanDerWaalsContact C-N 3.28Å; N228-L230 HydrophobicContact CB-CD1 3.68Å; N228-L230 HydrophobicContact CB-CG 3.79Å; N228-L230 PolarHBondContact O-N 3.06Å; L230-Y233 WeakPolarHBondContact O-CE1 3.34Å; L230-I426 WeakPolarHBondContact CD1-O 3.49Å; L230-I426 WeakPolarHBondContact CD2-O 3.32Å
231I92.1Very high94.7Very high0 Ų023.2 Ų23.20%012%0.115CC..  trans-148.1-178176.159156.8000111.3Y233 T428 Y430 K434 P454 Y457I231-Y233 PolarHBondContact O-N 3.15Å; I231-Y233 VanDerWaalsContact O-N 3.16Å; I231-T428 PolarHBondContact N-O 3.03Å; I231-T428 WeakPolarHBondContact O-CB 3.49Å; I231-Y430 HydrophobicContact CD1-CD2 3.72Å; I231-Y430 HydrophobicContact CD1-CE2 4.48Å; I231-Y430 HydrophobicContact CG1-CD2 4.36Å; I231-K434 HydrophobicContact CD1-CD 3.57Å; I231-K434 HydrophobicContact CG1-CD 4.04Å; I231-P454 HydrophobicContact CG2-CB 3.94Å; I231-P454 HydrophobicContact CG2-CG 3.93Å; I231-Y457 HydrophobicContact CB-CD2 4.3Å; I231-Y457 HydrophobicContact CB-CG 4.24Å; I231-Y457 HydrophobicContact CG2-CG 4.12Å
232D89.4Confident94.4Very high63 Ų6325.1 Ų25.134%0.33713%0.127SC..SBendtrans61.68.6-176-66.50.6000115.3K172 K434 Y457K172-D232 VanDerWaalsContact CE-O 3.31Å; K172-D232 WeakPolarHBondContact CE-O 3.3Å; K172-D232 PolarHBondContact NZ-O 3.2Å; D232-K434 IonicContact OD1-NZ 3.12Å; D232-K434 WeakPolarHBondContact OD2-CE 3.42Å; D232-K434 IonicContact OD2-NZ 2.78Å; D232-K434 PolarHBondContact OD2-NZ 3.44Å; D232-Y457 VanDerWaalsContact C-OH 3.32Å; D232-Y457 VanDerWaalsContact CA-OH 3.26Å; D232-Y457 WeakPolarHBondContact CA-OH 3.48Å
233Y94.7Very high94Very high0 Ų030.3 Ų30.30%015%0.151CC..  trans-65.3147.5168.450.7-97.9000111.9I222 L225 L230 I231 I423 I424 Y457 G458 L461I222-Y233 HydrophobicContact CG1-CE2 4.47Å; L225-Y233 HydrophobicContact CB-CD1 4.41Å; L225-Y233 HydrophobicContact CB-CE1 3.76Å; L225-Y233 HydrophobicContact CD1-CD1 3.83Å; L225-Y233 HydrophobicContact CD1-CD2 3.93Å; L225-Y233 HydrophobicContact CD1-CE1 3.72Å; L225-Y233 HydrophobicContact CD1-CE2 3.84Å; L225-Y233 HydrophobicContact CD1-CG 3.92Å; L225-Y233 HydrophobicContact CG-CE1 4.26Å; L230-Y233 WeakPolarHBondContact O-CE1 3.34Å; I231-Y233 PolarHBondContact O-N 3.15Å; I231-Y233 VanDerWaalsContact O-N 3.16Å; Y233-I423 HydrophobicContact CD2-CG2 4.03Å; Y233-I423 HydrophobicContact CG-CG2 4.26Å; Y233-I424 VanDerWaalsContact CA-O 3.27Å; Y233-I424 WeakPolarHBondContact CA-O 3.36Å; Y233-I424 VanDerWaalsContact CB-O 3.32Å; Y233-I424 WeakPolarHBondContact CB-O 3.44Å; Y233-Y457 HydrophobicContact CD1-CE1 4.15Å; Y233-Y457 AromaticContact CD2-CE1 3.8Å; Y233-Y457 HydrophobicContact CD2-CE1 3.8Å; Y233-Y457 AromaticContact CE1-CD1 3.93Å; Y233-Y457 HydrophobicContact CE1-CD1 3.93Å; Y233-Y457 AromaticContact CE1-CE1 3.98Å; Y233-Y457 HydrophobicContact CE1-CE1 3.98Å; Y233-Y457 AromaticContact CE2-CD1 3.9Å; Y233-Y457 HydrophobicContact CE2-CD1 3.9Å; Y233-Y457 AromaticContact CE2-CE1 3.6Å; Y233-Y457 HydrophobicContact CE2-CE1 3.6Å; Y233-Y457 HydrophobicContact CG-CE1 4.07Å; Y233-Y457 AromaticContact CZ-CD1 3.58Å; Y233-Y457 AromaticContact CZ-CE1 3.7Å; Y233-Y457 PolarHBondContact O-OH 2.91Å; Y233-G458 VanDerWaalsContact OH-CA 3.3Å; Y233-G458 WeakPolarHBondContact OH-CA 3.5Å; Y233-L461 HydrophobicContact CD2-CD2 3.9Å; Y233-L461 HydrophobicContact CE2-CD2 3.69Å
234S94.6Very high93.8Very high0 Ų029.2 Ų29.20%015%0.148CC..EExtended strand (participates in β ladder)trans-110.1154.7174.4-47.70000111D170 L171 K172 I423 I424D170-S234 PolarHBondContact OD1-OG 3.41Å; D170-S234 VanDerWaalsContact OD1-OG 3.09Å; D170-S234 WeakPolarHBondContact OD2-CB 3.32Å; D170-S234 PolarHBondContact OD2-OG 3.12Å; L171-S234 CarbonylContact O-C 3.55Å; L171-S234 VanDerWaalsContact O-CA 3.22Å; L171-S234 WeakPolarHBondContact O-CA 3.04Å; L171-S234 WeakPolarHBondContact O-CB 3.27Å; K172-S234 WeakPolarHBondContact CE-OG 3.36Å; S234-I423 CarbonylContact O-C 3.51Å; S234-I423 WeakPolarHBondContact O-CA 3.25Å; S234-I424 PolarHBondContact N-O 3.36Å; S234-I424 VanDerWaalsContact N-O 3.12Å; S234-I424 PolarHBondContact O-N 3.3Å
235L96.4Very high93.4Very high0 Ų029.9 Ų29.90%016%0.155CC..EExtended strand (participates in β ladder)trans-87.2116.2155.4-163.675000108.4L171 M214 L218 I237 V421 I423 L461 V465L171-L235 HydrophobicContact CB-CB 4.38Å; L171-L235 PolarHBondContact N-O 3.23Å; L171-L235 PolarHBondContact O-N 3.17Å; M214-L235 HydrophobicContact CE-CD2 4.3Å; L218-L235 HydrophobicContact CD1-CD1 4.23Å; L235-I237 HydrophobicContact CD2-CD1 4.27Å; L235-I237 HydrophobicContact CD2-CG1 4.37Å; L235-I237 HydrophobicContact CG-CG1 4.48Å; L235-V421 HydrophobicContact CD1-CG1 3.8Å; L235-V421 HydrophobicContact CD2-CG1 3.79Å; L235-V421 HydrophobicContact CG-CG1 3.86Å; L235-I423 HydrophobicContact CD1-CG1 3.88Å; L235-L461 HydrophobicContact CB-CD1 4.35Å; L235-V465 HydrophobicContact CD2-CB 4.5Å; L235-V465 HydrophobicContact CD2-CG1 4Å; L235-V465 HydrophobicContact CD2-CG2 3.6Å
236L96.1Very high93Very high4 Ų434.6 Ų34.62%0.02118%0.18CC..EExtended strand (participates in β ladder)trans-87126.4172.3-178.964.1000108.8V158 F159 K168 Y169 V421 A422 I424V158-L236 HydrophobicContact CB-CD2 4.17Å; V158-L236 HydrophobicContact CG1-CD2 4.13Å; V158-L236 HydrophobicContact CG2-CD2 4.24Å; F159-L236 HydrophobicContact CE1-CD2 4.07Å; F159-L236 HydrophobicContact CE1-CG 4.13Å; F159-L236 HydrophobicContact CE2-CD2 4.44Å; F159-L236 HydrophobicContact CZ-CD1 4.07Å; F159-L236 HydrophobicContact CZ-CD2 3.71Å; F159-L236 HydrophobicContact CZ-CG 3.9Å; K168-L236 HydrophobicContact CG-CD1 4.16Å; Y169-L236 WeakPolarHBondContact O-CA 3.31Å; L236-V421 WeakPolarHBondContact O-CA 3.16Å; L236-A422 PolarHBondContact N-O 3.46Å; L236-A422 PolarHBondContact O-N 2.99Å; L236-I424 HydrophobicContact CB-CD1 3.98Å; L236-I424 HydrophobicContact CB-CG1 4.1Å; L236-I424 HydrophobicContact CB-CG2 3.87Å; L236-I424 HydrophobicContact CD1-CD1 4.47Å; L236-I424 HydrophobicContact CD2-CD1 4.4Å; L236-I424 HydrophobicContact CD2-CG2 4.01Å
237I95.4Very high92.8Very high2 Ų234.7 Ų34.71%0.0119%0.188CC..EExtended strand (participates in β ladder)trans-119.4121.9173.3-54.1-171.1000108.8K168 Y169 L171 F197 M204 L235 V239 F420 V421K168-I237 CarbonylContact C-O 3.56Å; K168-I237 VanDerWaalsContact CA-O 3.3Å; K168-I237 WeakPolarHBondContact CA-O 3.47Å; Y169-I237 PolarHBondContact N-O 3.12Å; Y169-I237 PolarHBondContact O-N 2.87Å; L171-I237 HydrophobicContact CD1-CD1 3.49Å; L171-I237 VanDerWaalsContact CD1-CD1 3.49Å; L171-I237 HydrophobicContact CD1-CG1 4.09Å; F197-I237 HydrophobicContact CE2-CD1 4.19Å; M204-I237 HydrophobicContact SD-CD1 3.64Å; L235-I237 HydrophobicContact CD2-CD1 4.27Å; L235-I237 HydrophobicContact CD2-CG1 4.37Å; L235-I237 HydrophobicContact CG-CG1 4.48Å; I237-V239 HydrophobicContact CG2-CG2 4.38Å; I237-F420 CarbonylContact C-O 3.53Å; I237-F420 VanDerWaalsContact CA-O 3.32Å; I237-F420 WeakPolarHBondContact CA-O 3.41Å; I237-V421 HydrophobicContact CG1-CG1 4.46Å; I237-V421 HydrophobicContact CG1-CG2 4.46Å; I237-V421 HydrophobicContact CG2-CG2 4.48Å
238G95.3Very high92.4Very high0 Ų031.3 Ų31.30%018%0.178CC..EExtended strand (participates in β ladder)trans-104.8138.4164.800000109.9Y419 F420G238-Y419 CarbonylContact O-C 3.59Å; G238-Y419 WeakPolarHBondContact O-CA 3.36Å; G238-F420 PolarHBondContact N-O 3.03Å; G238-F420 PolarHBondContact O-N 3.16Å
239V94.6Very high91.8Very high5 Ų533.4 Ų33.43%0.0319%0.194CC..EExtended strand (participates in β ladder)trans-113.9120175.1-170.50000108.6H166 K167 Y169 L201 I237 L417 Y419H166-V239 PolarHBondContact N-O 3.34Å; K167-V239 HydrophobicContact CB-CB 4.09Å; K167-V239 HydrophobicContact CB-CG2 4.17Å; K167-V239 PolarHBondContact N-O 3.17Å; K167-V239 PolarHBondContact O-N 2.94Å; Y169-V239 HydrophobicContact CE2-CG2 4.24Å; L201-V239 HydrophobicContact CD1-CG2 4.44Å; I237-V239 HydrophobicContact CG2-CG2 4.38Å; V239-L417 HydrophobicContact CG1-CB 4.43Å; V239-L417 HydrophobicContact CG1-CD1 4.12Å; V239-L417 HydrophobicContact CG1-CD2 4.16Å; V239-L417 HydrophobicContact CG1-CG 4.48Å; V239-Y419 HydrophobicContact CG1-CD1 4.47Å; V239-Y419 HydrophobicContact CG1-CE1 4.4Å; V239-Y419 HydrophobicContact CG2-CD1 4.18Å; V239-Y419 HydrophobicContact CG2-CE1 4.45Å
240H94Very high91.3Very high5 Ų535.7 Ų35.72%0.02321%0.206CC..EExtended strand (participates in β ladder)trans-96138.8163.7170.976.8000109.1L163 A164 H166 I418 F420L163-H240 HydrophobicContact CB-CB 4.35Å; A164-H240 WeakPolarHBondContact O-CB 3.32Å; A164-H240 PolarHBondContact O-ND1 3.03Å; H166-H240 AromaticContact CE1-ND1 3.75Å; H240-I418 HydrophobicContact CB-CB 4.19Å; H240-I418 PolarHBondContact N-O 3.39Å; H240-I418 PolarHBondContact O-N 2.9Å; H240-F420 HydrophobicContact CB-CE2 4.22Å
241D92.6Very high90.7Very high32 Ų3242.7 Ų42.717%0.17124%0.238CC..  trans-122.8107.2-179.6-175.5-43.7000107.1H166 E243 I244 A245 L417H166-D241 PolarHBondContact CE1-O 2.59Å; H166-D241 VanDerWaalsContact ND1-CB 3.33Å; H166-D241 WeakPolarHBondContact ND1-CB 3.42Å; H166-D241 PolarHBondContact ND1-N 3.18Å; H166-D241 PolarHBondContact ND1-O 2.59Å; D241-E243 PolarHBondContact O-N 2.92Å; D241-E243 WeakPolarHBondContact OD1-CB 3.24Å; D241-E243 PolarHBondContact OD1-N 3.21Å; D241-I244 HydrophobicContact CB-CB 4.14Å; D241-I244 HydrophobicContact CB-CD1 3.96Å; D241-I244 HydrophobicContact CB-CG1 4.12Å; D241-I244 PolarHBondContact O-N 3.13Å; D241-I244 PolarHBondContact OD1-N 3.04Å; D241-I244 VanDerWaalsContact OD1-N 3.1Å; D241-I244 WeakPolarHBondContact OD2-CD1 3.37Å; D241-A245 PolarHBondContact O-N 3.43Å; D241-A245 VanDerWaalsContact O-N 3.07Å; D241-L417 HydrophobicContact CB-CD2 3.8Å
242P91.2Very high89.9Confident39 Ų3949 Ų4925%0.25327%0.272SS..Hα-helixtrans-62.8-28.4-177.4-23.234.8000113.7L246 P416P242-L246 VanDerWaalsContact O-CB 3.29Å; P242-L246 WeakPolarHBondContact O-CB 3.29Å; P242-L246 PolarHBondContact O-N 2.97Å; P242-P416 WeakPolarHBondContact CD-O 3.39Å
243E89.8Confident89Confident115 Ų11549.4 Ų49.454%0.53729%0.285SS..Hα-helixtrans-73.6-45.6-178.7-60.7-174.8179.700110.4D241 L246 A247D241-E243 PolarHBondContact O-N 2.92Å; D241-E243 WeakPolarHBondContact OD1-CB 3.24Å; D241-E243 PolarHBondContact OD1-N 3.21Å; E243-L246 PolarHBondContact O-N 2.94Å; E243-A247 PolarHBondContact O-N 3.36Å
244I90.6Very high87.3Confident81 Ų8152.1 Ų52.142%0.41531%0.313SS..Hα-helixtrans-61.7-44.7173.9-62.7176.7000110.7D241 L246 A247 S248D241-I244 HydrophobicContact CB-CB 4.14Å; D241-I244 HydrophobicContact CB-CD1 3.96Å; D241-I244 HydrophobicContact CB-CG1 4.12Å; D241-I244 PolarHBondContact O-N 3.13Å; D241-I244 PolarHBondContact OD1-N 3.04Å; D241-I244 VanDerWaalsContact OD1-N 3.1Å; D241-I244 WeakPolarHBondContact OD2-CD1 3.37Å; I244-L246 VanDerWaalsContact C-N 3.34Å; I244-L246 PolarHBondContact O-N 3.5Å; I244-A247 PolarHBondContact O-N 3.16Å; I244-S248 PolarHBondContact O-N 3.34Å; I244-S248 PolarHBondContact O-OG 2.9Å
245A89.8Confident85.5Confident21 Ų2159.3 Ų59.317%0.17435%0.351CS..Hα-helixtrans-63.4-38.5178.900000113D241 S249D241-A245 PolarHBondContact O-N 3.43Å; D241-A245 VanDerWaalsContact O-N 3.07Å; A245-S249 WeakPolarHBondContact O-CB 3.46Å; A245-S249 PolarHBondContact O-N 3.42Å; A245-S249 VanDerWaalsContact O-N 3.1Å; A245-S249 PolarHBondContact O-OG 2.79Å
246L88.9Confident83.6Confident100 Ų10067 Ų6752%0.52439%0.392SS..Hα-helixtrans-67.2-42.3176.3-179.961.1000111.3P242 E243 I244 S249 L250P242-L246 VanDerWaalsContact O-CB 3.29Å; P242-L246 WeakPolarHBondContact O-CB 3.29Å; P242-L246 PolarHBondContact O-N 2.97Å; E243-L246 PolarHBondContact O-N 2.94Å; I244-L246 VanDerWaalsContact C-N 3.34Å; I244-L246 PolarHBondContact O-N 3.5Å; L246-S249 PolarHBondContact O-N 2.71Å; L246-L250 HydrophobicContact CD1-CD1 4.44Å; L246-L250 HydrophobicContact CG-CD1 4.29Å; L246-L250 WeakPolarHBondContact O-CG 3.14Å; L246-L250 PolarHBondContact O-N 2.9Å; L246-L250 VanDerWaalsContact O-N 3.15Å
247A89.4Confident81.2Confident46 Ų4669.7 Ų69.738%0.3842%0.421SS..Hα-helixtrans-59-50.4175.900000111.5E243 I244 S249 L250 E251E243-A247 PolarHBondContact O-N 3.36Å; I244-A247 PolarHBondContact O-N 3.16Å; A247-S249 VanDerWaalsContact C-N 3.3Å; A247-S249 PolarHBondContact O-N 3.11Å; A247-L250 PolarHBondContact O-N 3.5Å; A247-E251 PolarHBondContact O-N 3.01Å; A247-E251 VanDerWaalsContact O-N 3.09Å
248S85.2Confident78.6Confident53 Ų5378 Ų7837%0.37146%0.46SS..Hα-helixtrans-58.4-41.1177-55.60000112.5I244 L250 E251 D252I244-S248 PolarHBondContact O-N 3.34Å; I244-S248 PolarHBondContact O-OG 2.9Å; S248-L250 PolarHBondContact O-N 3.46Å; S248-E251 PolarHBondContact O-N 3.18Å; S248-D252 PolarHBondContact O-N 2.9Å
249S80.9Confident75.9Confident65 Ų6582 Ų8246%0.45550%0.5SS..Hα-helixtrans-67.3-21.8178.7-56.60000113.7A245 L246 A247A245-S249 WeakPolarHBondContact O-CB 3.46Å; A245-S249 PolarHBondContact O-N 3.42Å; A245-S249 VanDerWaalsContact O-N 3.1Å; A245-S249 PolarHBondContact O-OG 2.79Å; L246-S249 PolarHBondContact O-N 2.71Å; A247-S249 VanDerWaalsContact C-N 3.3Å; A247-S249 PolarHBondContact O-N 3.11Å
250L83.4Confident73.4Confident119 Ų11987.4 Ų87.462%0.62353%0.533SS*.Hα-helixtrans-86.6-31.5175.2-69.8170000112.1L246 A247 S248L246-L250 HydrophobicContact CD1-CD1 4.44Å; L246-L250 HydrophobicContact CG-CD1 4.29Å; L246-L250 WeakPolarHBondContact O-CG 3.14Å; L246-L250 PolarHBondContact O-N 2.9Å; L246-L250 VanDerWaalsContact O-N 3.15Å; A247-L250 PolarHBondContact O-N 3.5Å; S248-L250 PolarHBondContact O-N 3.46Å
251E80.7Confident70.7Confident146 Ų14690.9 Ų90.968%0.68257%0.571SS**Hα-helixtrans-67.9-48.1173.7-69.9177.1178.200111A247 S248 A253 G254A247-E251 PolarHBondContact O-N 3.01Å; A247-E251 VanDerWaalsContact O-N 3.09Å; S248-E251 PolarHBondContact O-N 3.18Å; E251-A253 PolarHBondContact O-N 2.99Å; E251-G254 PolarHBondContact O-N 3.46Å
252D74.5Confident68.1Low133 Ų13393 Ų9371%0.71160%0.599SS**THydrogen-bonded Turntrans-59.4-30.2177.4-72.7-25.2000112.9S248 G254S248-D252 PolarHBondContact O-N 2.9Å; D252-G254 VanDerWaalsContact C-N 3.34Å
253A70Confident65.5Low72 Ų7295.6 Ų95.660%0.59563%0.625SS**THydrogen-bonded Turntrans-83-6.5178.800000114.2E251E251-A253 PolarHBondContact O-N 2.99Å
254G59.2Low63.2Low57 Ų57101.7 Ų101.759%0.58864%0.643SS**THydrogen-bonded Turntrans-91.6-21.8-174.800000115.5E251 D252E251-G254 PolarHBondContact O-N 3.46Å; D252-G254 VanDerWaalsContact C-N 3.34Å
255D57.8Low61.1Low150 Ų150104.8 Ų104.880%0.80267%0.665SS**THydrogen-bonded Turntrans-81.2-16.6-168.8-15839.6000114G257D255-G257 PolarHBondContact O-N 2.93Å
256D55.7Low58.6Low163 Ų163107.5 Ų107.587%0.87270%0.695SS**THydrogen-bonded Turntrans-73.610.7-179.2-74.4-32.2000114.6
257G45.5Very low56Low60 Ų60106.1 Ų106.162%0.61971%0.705SS**  trans-107.5-34.7-156.700000119.9D255D255-G257 PolarHBondContact O-N 2.93Å
258E41.5Very low53.6Low177 Ų177109.9 Ų109.983%0.82773%0.727SS**  trans-11346.8-164.2-76.5-153.9120.200116.4T260E258-T260 PolarHBondContact O-N 3.3Å
259G37.7Very low51.4Low82 Ų82114.5 Ų114.585%0.84575%0.752SS**  trans-7263.9164.500000113.8G261G259-G261 PolarHBondContact O-N 2.82Å
260T43.7Very low49.3Very low120 Ų120114.8 Ų114.874%0.73677%0.766SS**  trans-72.282.9-17746.40000113.6E258 G262E258-T260 PolarHBondContact O-N 3.3Å; T260-G262 PolarHBondContact O-N 3.21Å
261G36.3Very low47.3Very low78 Ų78114.5 Ų114.580%0.80478%0.781SS**  trans-67.365.6171.700000114.3G259 A263G259-G261 PolarHBondContact O-N 2.82Å; G261-A263 VanDerWaalsContact C-N 3.32Å; G261-A263 PolarHBondContact O-N 3.41Å
262G37.5Very low45.2Very low75 Ų75110.9 Ų110.977%0.77378%0.783SS**  trans-74.265.5-176.100000115.2T260 R264T260-G262 PolarHBondContact O-N 3.21Å; G262-R264 PolarHBondContact O-N 3.03Å; G262-R264 VanDerWaalsContact O-N 3.17Å
263A37.6Very low43.7Very low95 Ų95112.2 Ų112.279%0.78580%0.795SS**  trans-76.197.4172.300000111.6G261G261-A263 VanDerWaalsContact C-N 3.32Å; G261-A263 PolarHBondContact O-N 3.41Å
264R40.4Very low42.2Very low242 Ų242112.5 Ų112.591%0.91381%0.805SS**  trans-133.4109.1168.6-75.1-167.1174.2-177.1-0114G262G262-R264 PolarHBondContact O-N 3.03Å; G262-R264 VanDerWaalsContact O-N 3.17Å
265V46.5Very low41.2Very low147 Ų147113.6 Ų113.689%0.89182%0.817SS**  trans-5123.6150.6-173.70000115.5
266G37.1Very low40.2Very low77 Ų77110.8 Ų110.879%0.79482%0.823SS**  trans-78.7151.9175.400000114.2
267G35.1Very low39.3Very low71 Ų71106.8 Ų106.873%0.73282%0.82SS**  trans176.6107.9173.400000115
268C39Very low38.9Very low125 Ų125108.2 Ų108.285%0.84584%0.835SS**  trans80.497.3148.1-58.20000122.7
269V40.1Very low38.8Very low150 Ų150103.7 Ų103.791%0.90984%0.836SS**  38.2136.1129.1-80.50000125.1
270G36Very low39Very low72 Ų72105.1 Ų105.174%0.74283%0.833SS**  trans106.2101.4147.300000115.4
271A40.8Very low38.9Very low113 Ų113107.5 Ų107.593%0.93484%0.841SS**  57.4120.56700000114.5
272G37.8Very low39Very low70 Ų70110 Ų11072%0.72285%0.847SS**  cis168.5-171.2-6.300000113.6
273V43.1Very low38.9Very low160 Ų160109.9 Ų109.997%0.9785%0.845SS**  trans80.4123.1157.4-169.90000121.4
274G37.5Very low38.9Very low78 Ų78112.1 Ų112.180%0.80485%0.848SS**  trans105.1134.8149.400000117.2
275G38.3Very low38.6Very low81 Ų81108.9 Ų108.984%0.83585%0.848SS**  cis161.7126-10.100000113.8
276G37.7Very low38Very low90 Ų90109.8 Ų109.893%0.92884%0.843SS**  trans75.8151.9171.300000116.9
277G36.9Very low38Very low79 Ų79112 Ų11281%0.81484%0.844SS**  cis168144.5-10.500000113.7
278G37.5Very low37.9Very low91 Ų91114.1 Ų114.194%0.93884%0.838SS**  trans86.6140.8159.800000119.3
279G37.8Very low37.5Very low82 Ų82113.5 Ų113.585%0.84584%0.835SS**  trans138.988160.200000117.4
280S42.6Very low37.1Very low111 Ų111116.4 Ų116.478%0.77683%0.83SS**  trans-51141.8177.2-43.50000117.5
281N41.8Very low36.7Very low171 Ų171116.5 Ų116.591%0.91483%0.831SS**  -167.4148.2114.9-99.2-12.1000111.7
282S39.2Very low36.2Very low131 Ų131120.7 Ų120.792%0.91683%0.828SS**  trans-123.7152.1-171.2-174.50000111.1
283G34.3Very low35.9Very low71 Ų71123.7 Ų123.773%0.73283%0.828SS**  trans137.147.3167.300000117.8
284V38Very low35.1Very low142 Ų142123.6 Ų123.686%0.86182%0.821SS**  trans-131.1132.2160.5-178.30000108
285L34.6Very low34.6Very low174 Ų174130.3 Ų130.391%0.91182%0.823SS**  trans-78.9137.7-175-72.6162.3000111.5
286E33.9Very low34Very low166 Ų166135.5 Ų135.578%0.77683%0.827SS**  trans-80.3146.3-178.9-57.7175.2116.600112.6
287P35.9Very low33.5Very low125 Ų125137.7 Ų137.781%0.81282%0.822SS**  trans-82.3115.615532.6-27.2000109.1S289P287-S289 PolarHBondContact O-N 2.71Å
288N34.2Very low32.9Very low115 Ų115139.3 Ų139.362%0.61582%0.821SS**  trans-91.6100.5-176-144.1-33.6000110.6
289S28.9Very low32.5Very low111 Ų111140.3 Ų140.378%0.77681%0.814SS**  trans-73.1122.9171.546.20000110.9P287P287-S289 PolarHBondContact O-N 2.71Å
290R32.3Very low31.7Very low212 Ų212139.4 Ų139.480%0.881%0.805SS**  trans-144.9100.3166.7-68.3-168.9-178.5175.5-0.2110.7
291G27.1Very low31Very low74 Ų74142.4 Ų142.476%0.76381%0.812SS**  trans-66.1155.5155.800000110
292F30.3Very low30.2Very low200 Ų200136.9 Ų136.988%0.87780%0.796SS**  trans-151.2140.9164.2-143.1-91.8000112.5
293D32.5Very low29.6Very low134 Ų134139.6 Ų139.672%0.71780%0.799SS**  trans-63.2151.9-170.4-65.6-83.4000115.9R295D293-R295 PolarHBondContact O-N 3.35Å
294D25.5Very low29.2Very low157 Ų157139.9 Ų139.984%0.8480%0.802SS**  trans-59.4111.1163.5-176.314.1000111.6
295R27.4Very low28.5Very low220 Ų220138.4 Ų138.483%0.8380%0.798SS**  trans-144.7110.6168-96.3-174.8179.7153.55.8112.9D293 V297D293-R295 PolarHBondContact O-N 3.35Å; R295-V297 PolarHBondContact O-N 3.18Å
296M25.1Very low28Very low189 Ų189138.2 Ų138.293%0.93180%0.797SS**  trans-50.4124.3158.8-75.5-172.6169.900111.7
297V28.6Very low27.5Very low136 Ų136135.4 Ų135.482%0.82480%0.795SS**  trans-136.2136157.9-176.70000109.4R295R295-V297 PolarHBondContact O-N 3.18Å
298S23.4Very low27Very low113 Ų113135 Ų13579%0.7980%0.796SS**  trans-116.2132.6179.91770000110.6
299S29.2Very low26.5Very low112 Ų112137.6 Ų137.678%0.78380%0.804SS**  trans-155.8137.7161.3-70.60000105.7
300G21.9Very low26.2Very low64 Ų64143.1 Ų143.166%0.6681%0.808SS**  77.5107.556.500000108.3
301D27.1Very low25.9Very low174 Ų174141.4 Ų141.493%0.9381%0.809SS**  cis-147.6-165.55.7-107.5-77.4000109.7
302G24.9Very low25.8Very low55 Ų55144 Ų14457%0.56781%0.814SS**  cis-177.2-150.76.300000111.4
303L26.4Very low25.6Very low187 Ų187137.8 Ų137.898%0.97981%0.807SS**  trans49.8109.2175.2-58.5-178.6000117.5
304G25.2Very low25.3Very low78 Ų78143.4 Ų143.480%0.80482%0.818SS**  trans157.37.5160.600000122.5
305S23.8Very low25.3Very low110 Ų110144.4 Ų144.477%0.76982%0.822SS**  trans34.9101.5153.7-179.90000120.2
306L25.3Very low25.3Very low171 Ų171139.3 Ų139.390%0.89582%0.821SS**  -173.2150.1112.3-98.4164.1000110.8
307S22.1Very low25.3Very low106 Ų106139.3 Ų139.374%0.74182%0.821SS**  trans-92.6142.1-157.155.60000116.2
308S26.1Very low25.4Very low118 Ų118137.8 Ų137.883%0.82582%0.822SS**  trans-154.9142.2133.8-83.10000110.6
309Q22.4Very low25.5Very low169 Ų169143.3 Ų143.379%0.7983%0.826SS**  trans-107.9124.2-156.5-173.617926.100111.1
310W24.4Very low25.5Very low226 Ų226143.6 Ų143.686%0.85683%0.827SS**  trans-124.9120.4167.4-75.394.7000109.7
311Q25.6Very low26Very low177 Ų177145.5 Ų145.583%0.82783%0.831SS**PPolyproline II helixtrans-77.3136.4173.1-73.2179-13.100110
312C23.9Very low26.1Very low128 Ų128144.9 Ų144.987%0.86583%0.826SS**PPolyproline II helixtrans-94.5122178.5-171.80000110.5
313G26.4Very low26.5Very low70 Ų70148.7 Ų148.772%0.72284%0.838SS**PPolyproline II helixtrans-88.7131.6170.800000111.3
314R26.2Very low26.6Very low251 Ų251147.7 Ų147.795%0.94783%0.832SS**PPolyproline II helixtrans-66.5138.5-178.5-68.9178.2175.2-173.2-2.7112.5
315L25.3Very low26.8Very low178 Ų178147.7 Ų147.793%0.93283%0.833SS**PPolyproline II helixtrans-84.4139.2155.7-75.5164.7000109.8
316S28Very low27.1Very low114 Ų114150.6 Ų150.680%0.79784%0.839SS**  trans-119.9124.8163.3590000109.2
317M24.7Very low27.5Very low189 Ų189147.7 Ų147.793%0.93183%0.833SS**  trans-67.6145174.2-61.1-174.9-152.100111.4
318A30.1Very low28.2Very low103 Ų103148 Ų14885%0.85184%0.835SS**  trans-132.4139.9153.100000108.4
319R26.3Very low28.7Very low230 Ų230147.5 Ų147.587%0.86883%0.832SS**  trans-99.3174.7-177.1-61.8170.778.7177.66.2110.5
320S29.7Very low29.4Very low117 Ų117143.9 Ų143.982%0.81883%0.831SS**  trans87144167.3-50.10000115.3
321S32.8Very low29.8Very low105 Ų105137.4 Ų137.473%0.73483%0.825SS**  cis-169.3138.8-15.143.10000108.6
322I29.3Very low30.3Very low160 Ų160133.4 Ų133.482%0.82182%0.822SS**  trans-72133.9178.5-69.7169.2000110.9L324I322-L324 HydrophobicContact CG2-CG 4.47Å
323V32.2Very low30.7Very low135 Ų135136.2 Ų136.282%0.81882%0.823SS**  trans-135.3122.5158.8-179.70000108.3
324L28.7Very low31.1Very low166 Ų166137 Ų13787%0.86982%0.822SS**  trans-87.9141.3173.9-75.2165.3000110.5I322I322-L324 HydrophobicContact CG2-CG 4.47Å
325G30.2Very low31.5Very low79 Ų79129.8 Ų129.881%0.81482%0.817SS**  trans-148114173.100000111.2
326L29.3Very low32Very low171 Ų171127.2 Ų127.290%0.89581%0.813SS**  trans-90.3143.2179.2-68.5160.6000111.4
327S34.9Very low32Very low110 Ų110127.9 Ų127.977%0.76982%0.816SS**  trans175.2129.8133.541.80000114.8
328S36.6Very low32.5Very low112 Ų112122.7 Ų122.778%0.78381%0.812SS**  trans17.8153.813862.60000121.8
329S35.8Very low32.7Very low108 Ų108125.3 Ų125.376%0.75582%0.817SS**  cis176.3154.8-4.4166.80000109.1
330A36.5Very low33.1Very low93 Ų93118 Ų11877%0.76981%0.813SS**  trans65159.1157.400000119.1
331A33.3Very low33.3Very low90 Ų90116.3 Ų116.374%0.74481%0.814SS**  cis-172.4170.7-27.500000108.8
332A36.5Very low33.1Very low93 Ų93118.2 Ų118.277%0.76982%0.821SS**  trans69152.9160.800000118.4
333E32.9Very low33.3Very low187 Ų187114.2 Ų114.287%0.87482%0.82SS**  cis-164.9170.9-31.2-124.4-167.1144.300110.3
334A34.8Very low33.3Very low85 Ų85113.9 Ų113.970%0.70282%0.817SS**  trans66.4106.7149.200000123
335A34.8Very low33.5Very low101 Ų101109.5 Ų109.584%0.83581%0.813SS**  64.7129.211800000123.1
336S35Very low33.5Very low123 Ų123115.6 Ų115.686%0.8682%0.817SS**  166142.1112.8-1720000113.2
337C28.5Very low33.7Very low128 Ų128111.2 Ų111.287%0.86581%0.813SS**  trans-64.4157.2-177.6-59.90000116.1
338G34.4Very low33.5Very low81 Ų81113 Ų11384%0.83582%0.82SS**  trans-165.9109.2162.700000112.7
339V34.9Very low33.4Very low157 Ų157111.3 Ų111.395%0.95282%0.82SS**  trans-98.3139.9179.5176.50000110.1
340G33.5Very low33.3Very low76 Ų76113.8 Ų113.878%0.78483%0.825SS**  trans160.8135.7156.400000118.1
341G33.6Very low33.1Very low83 Ų83113.8 Ų113.886%0.85682%0.824SS**  trans102.797.7138.800000117.9
342V29.7Very low33.2Very low144 Ų144115.3 Ų115.387%0.87383%0.83SS**  trans-69.9140.2166.7176.70000110.9V344V342-V344 HydrophobicContact CG1-CG2 4.34Å
343G33.4Very low33.1Very low77 Ų77117.9 Ų117.979%0.79484%0.836SS**  trans-145.1109.216800000111.3
344V31.3Very low33.3Very low127 Ų127112.1 Ų112.177%0.7783%0.827SS**  trans-89.3135.9-179-1370000110.3V342 F346V342-V344 HydrophobicContact CG1-CG2 4.34Å; V344-F346 HydrophobicContact CG1-CE2 4.41Å
345G33.9Very low33.3Very low75 Ų75115.5 Ų115.577%0.77383%0.833SS**  trans-147.9104.5174.900000111.6
346F30Very low33.7Very low206 Ų206117.6 Ų117.690%0.90483%0.831SS**  trans-82.4134.5171.3-80.5-93.8000110.3V344V344-F346 HydrophobicContact CG1-CE2 4.41Å
347G33.8Very low34Very low79 Ų79119.3 Ų119.381%0.81483%0.83SS**  trans-148.2110.4172.100000110.1
348T31.5Very low34.8Very low149 Ų149119.7 Ų119.791%0.91482%0.823SS**  trans-81.1145.8-17643.10000112.3
349G32.7Very low35.4Very low75 Ų75124.4 Ų124.477%0.77382%0.824SS**  trans-17668.7-179.100000117.2
350N34.5Very low35.5Very low161 Ų161125.9 Ų125.986%0.86182%0.82SS**  trans41.9120.5152.3-87.720.9000123.6
351A32.4Very low36.2Very low92 Ų92127.1 Ų127.176%0.7681%0.806SS**  72.7100.4117.600000121.2
352S35.6Very low36.7Very low123 Ų123131 Ų13186%0.8681%0.807SS**  -159.899.8128.557.90000109.8
353T34.9Very low37.3Very low146 Ų146125.2 Ų125.290%0.89678%0.776SS**  trans-79.1115.916943.60000108.9
354G36.1Very low37.7Very low67 Ų67126.1 Ų126.169%0.69176%0.762SS**  trans-116.3128.3162.300000107.7D356G354-D356 PolarHBondContact O-N 3.13Å
355D35.4Very low38.4Very low155 Ų155123.7 Ų123.783%0.82975%0.751SS**  trans-71.3120.6-179.8-54.6-62.7000109.8
356D43.4Very low39.2Very low146 Ų146122.7 Ų122.778%0.78173%0.727SS**  trans-109.599165.1-95.3-32.8000106.1G354 D358G354-D356 PolarHBondContact O-N 3.13Å; D356-D358 PolarHBondContact O-N 2.82Å
357D41.7Very low39.8Very low159 Ų159118.3 Ų118.385%0.8572%0.719SS**  trans-69.590.5171.1-74.2-54.9000109.6E359D357-E359 PolarHBondContact O-N 3.34Å; D357-E359 VanDerWaalsContact O-N 3.16Å
358D45.5Very low40.3Very low135 Ų135120.8 Ų120.872%0.72271%0.71SS**  trans-73.596.2165.6-91.9-48.5000108.8D356 E360D356-D358 PolarHBondContact O-N 2.82Å; D358-E360 PolarHBondContact O-N 2.97Å
359E45Very low40.5Very low181 Ų181120.5 Ų120.585%0.84670%0.702SS**  trans-57.3123.4168.2-71.3-171.5161.800110.3D357 E361D357-E359 PolarHBondContact O-N 3.34Å; D357-E359 VanDerWaalsContact O-N 3.16Å; E359-E361 PolarHBondContact O-N 3.07Å
360E38.2Very low40.4Very low187 Ų187124.4 Ų124.487%0.87471%0.705SS**  trans-68.684.6179.4-67.9-171.614700111.6D358 D362D358-E360 PolarHBondContact O-N 2.97Å; E360-D362 PolarHBondContact O-N 3.21Å; E360-D362 VanDerWaalsContact O-N 3.12Å
361E48.8Very low40.2Very low102 Ų102121 Ų12148%0.47769%0.69SS.*  trans-69.998.5161.9-81.5-171.7136.700109.7K50 E359 G363K50-E361 IonicContact NZ-OE1 2.87Å; K50-E361 PolarHBondContact NZ-OE1 2.93Å; K50-E361 IonicContact NZ-OE2 2.64Å; K50-E361 PolarHBondContact NZ-OE2 3.43Å; E359-E361 PolarHBondContact O-N 3.07Å; E361-G363 VanDerWaalsContact C-N 3.26Å; E361-G363 PolarHBondContact O-N 2.91Å
362D44.1Very low40.2Very low165 Ų165125.6 Ų125.688%0.88270%0.696SS**  trans-5879.7169-90.1-33000112.2E360E360-D362 PolarHBondContact O-N 3.21Å; E360-D362 VanDerWaalsContact O-N 3.12Å
363G41.7Very low40.2Very low22 Ų22124 Ų12423%0.22768%0.681CS.*  trans-138.1135178.400000112.1E361 S365E361-G363 VanDerWaalsContact C-N 3.26Å; E361-G363 PolarHBondContact O-N 2.91Å; G363-S365 PolarHBondContact O-N 2.89Å
364I41.2Very low40.1Very low97 Ų97120.6 Ų120.650%0.49766%0.662SS.*  trans-69.5104.3179.9-64.8159.7000108.6D23D23-I364 HydrophobicContact CB-CD1 3.77Å
365S46.2Very low40.4Very low76 Ų76122 Ų12253%0.53166%0.657SS.*BIsolated β-bridgetrans-67.1130.1166.952.40000109.4G363G363-S365 PolarHBondContact O-N 2.89Å
366I51.1Low40.8Very low53 Ų53119 Ų11927%0.27265%0.648SS.*PPolyproline II helixtrans-66124.8167.3-58.8177.9000106.4V14 P54 E368V14-I366 HydrophobicContact CG2-CG2 4.46Å; P54-I366 HydrophobicContact CG-CD1 3.8Å; I366-E368 PolarHBondContact O-N 3Å
367P42.8Very low40.8Very low114 Ų114119.5 Ų119.574%0.7465%0.646SS**PPolyproline II helixtrans-62126.2-170.822.5-33.4000111.2N369P367-N369 PolarHBondContact O-N 2.98Å; P367-N369 VanDerWaalsContact O-N 3.09Å
368E43.5Very low41Very low132 Ų132114.4 Ų114.462%0.61762%0.618SS**  trans-63.7109.6170.5-65.2-173.7140.100108.6I366 N370I366-E368 PolarHBondContact O-N 3Å; E368-N370 PolarHBondContact O-N 2.81Å
369N35Very low41.2Very low142 Ų142112 Ų11276%0.75961%0.608SS**  trans-70102.5166.8-168.234.5000107P367 T371P367-N369 PolarHBondContact O-N 2.98Å; P367-N369 VanDerWaalsContact O-N 3.09Å; N369-T371 PolarHBondContact ND2-OG1 3.28Å; N369-T371 PolarHBondContact O-N 2.75Å
370N30.5Very low41.4Very low157 Ų157106.3 Ų106.384%0.8459%0.587SS**  trans-73.261.7-170-163.916.4000112.1E368E368-N370 PolarHBondContact O-N 2.81Å
371T32.2Very low41.9Very low89 Ų89102 Ų10255%0.54658%0.576SS.*  trans-95.3122.5172.5-52.10000107.1N369 V373N369-T371 PolarHBondContact ND2-OG1 3.28Å; N369-T371 PolarHBondContact O-N 2.75Å; T371-V373 VanDerWaalsContact C-N 3.28Å; T371-V373 PolarHBondContact O-N 2.79Å
372Q31.8Very low41.9Very low189 Ų189104.5 Ų104.588%0.88359%0.592SS**  trans-65.890.2170-73.3178.4-14.600109.2
373V36.3Very low42.1Very low89 Ų89100.5 Ų100.554%0.53958%0.577SS.*  trans-68127.3170.1-170.30000107.3T371 T375T371-V373 VanDerWaalsContact C-N 3.28Å; T371-V373 PolarHBondContact O-N 2.79Å; V373-T375 PolarHBondContact O-N 2.93Å; V373-T375 VanDerWaalsContact O-N 3.13Å
374P32.5Very low42.2Very low76 Ų76102.7 Ų102.749%0.49459%0.588SS.*  trans-56.3120.2-179.5-2635000111.3S376 E377P374-S376 PolarHBondContact O-N 2.99Å; P374-E377 PolarHBondContact O-N 3.1Å
375T42.4Very low42.2Very low97 Ų97104.1 Ų104.160%0.59560%0.603SS**G310 helixtrans-64.6-9.1-177.547.60000113.7V373V373-T375 PolarHBondContact O-N 2.93Å; V373-T375 VanDerWaalsContact O-N 3.13Å
376S43.6Very low41.7Very low91 Ų91103.9 Ų103.964%0.63661%0.613SS**G310 helixtrans-75.1-15.1175.147.30000115.2P374P374-S376 PolarHBondContact O-N 2.99Å
377E42.8Very low41Very low156 Ų156105.1 Ų105.173%0.72963%0.63SS**G310 helixtrans-98.36.1177.2-68.9-169.2144.600113.8P374P374-E377 PolarHBondContact O-N 3.1Å
378L46.3Very low40.9Very low52 Ų52107.8 Ų107.827%0.27263%0.633SS.*  trans-117.317.4-172.6-63.7177.6000114.6
379T49.2Very low40.9Very low85 Ų85106.4 Ų106.452%0.52164%0.637SS.*PPolyproline II helixtrans-71.6130.2166.542.20000110.4
380P48.8Very low41Very low62 Ų62106.1 Ų106.140%0.40364%0.635SS.*PPolyproline II helixtrans-57.1142.7167.8-19.631.9000110.1
381P49.4Very low41.6Very low97 Ų97103.7 Ų103.763%0.6363%0.627SS**PPolyproline II helixtrans-64.614517228.1-33.9000110.5S383P381-S383 PolarHBondContact O-N 3.08Å
382D48Very low42.1Very low153 Ų153105.9 Ų105.982%0.81863%0.631SS**PPolyproline II helixtrans-56136.3169.1-78.9-45.1000110P384D382-P384 VanDerWaalsContact O-CD 3.27Å; D382-P384 WeakPolarHBondContact O-CD 3.31Å
383S49.3Very low43Very low82 Ų82104.3 Ų104.357%0.57363%0.628SS**PPolyproline II helixtrans-67.9117.4-179.7-68.20000110.2P381P381-S383 PolarHBondContact O-N 3.08Å
384P42.5Very low44.2Very low68 Ų68103 Ų10344%0.44262%0.615SS.*PPolyproline II helixtrans-66.6154.7173.626.1-29.8000110.2D382D382-P384 VanDerWaalsContact O-CD 3.27Å; D382-P384 WeakPolarHBondContact O-CD 3.31Å
385P41.2Very low45.5Very low127 Ų127103.8 Ų103.883%0.82562%0.623SS**SBendtrans-54.2142.1175-21.732.7000110.5A387P385-A387 PolarHBondContact O-N 3.01Å
386G35.9Very low47Very low71 Ų71100.9 Ų100.973%0.73261%0.612SS**  trans-51.1108.3-166.100000113.9E388G386-E388 PolarHBondContact O-N 2.87Å
387A37Very low48.9Very low78 Ų78103.1 Ų103.165%0.64561%0.613SS**  trans-77.596.7160.800000107.3P385 C389P385-A387 PolarHBondContact O-N 3.01Å; A387-C389 PolarHBondContact O-N 3.27Å
388E41.5Very low51.1Low171 Ų17197.4 Ų97.480%0.79959%0.587SS**  trans-59130.8168.4-61.4-162.7138.700108.7G386 L390G386-E388 PolarHBondContact O-N 2.87Å; E388-L390 PolarHBondContact O-N 2.61Å
389C42.1Very low53Low102 Ų10299 Ų9969%0.68959%0.593SS**  trans-71.790.7172.2-171.60000106.9A387A387-C389 PolarHBondContact O-N 3.27Å
390L38.1Very low54.7Low137 Ų13799.8 Ų99.872%0.71760%0.6SS**  trans-49.6128.1-178.6-71.9176000109.6E388 Q392E388-L390 PolarHBondContact O-N 2.61Å; L390-Q392 PolarHBondContact O-N 3.35Å
391P42.3Very low56.4Low106 Ų10699.6 Ų99.669%0.68860%0.597SS**  trans-57.1108.5176.1-24.233.8000110L393P391-L393 PolarHBondContact O-N 2.83Å
392Q43.1Very low58.2Low134 Ų13496.8 Ų96.863%0.62658%0.577SS**  trans-67.6122.7168.4-74.4-176.1-23.200107.9L390 F394L390-Q392 PolarHBondContact O-N 3.35Å; Q392-F394 PolarHBondContact O-N 2.93Å
393L50.8Low60.4Low157 Ų15789.9 Ų89.982%0.82254%0.539SS*.  trans-49.4126.9174.4-124.182.7000109.4P391 S395P391-L393 PolarHBondContact O-N 2.83Å; L393-S395 PolarHBondContact O-N 3.25Å
394F62.3Low62.4Low61 Ų6188 Ų8827%0.26852%0.522SS..  trans-61.8114-174.9175.9-116.5000110.4L163 Q392 G396 E397 L398 I418L163-F394 HydrophobicContact CD1-CD2 4.04Å; L163-F394 HydrophobicContact CD1-CE2 4.06Å; L163-F394 HydrophobicContact CD2-CB 3.98Å; L163-F394 HydrophobicContact CD2-CD2 3.79Å; L163-F394 HydrophobicContact CD2-CG 4.06Å; L163-F394 HydrophobicContact CG-CD2 4.5Å; Q392-F394 PolarHBondContact O-N 2.93Å; F394-G396 VanDerWaalsContact CE1-CA 3.47Å; F394-G396 VanDerWaalsContact CZ-C 3.42Å; F394-G396 PolarHBondContact O-N 2.9Å; F394-E397 VanDerWaalsContact CE2-O 3.28Å; F394-E397 WeakPolarHBondContact CE2-O 3.47Å; F394-L398 HydrophobicContact CE2-CD2 4.1Å; F394-L398 HydrophobicContact CZ-CD2 4.39Å; F394-I418 HydrophobicContact CD1-CD1 4.37Å; F394-I418 HydrophobicContact CE1-CD1 3.56Å; F394-I418 HydrophobicContact CE2-CD1 4.02Å; F394-I418 HydrophobicContact CZ-CD1 3.36Å
395S59.6Low65Low92 Ų9285 Ų8564%0.64350%0.502SS*.  trans-7518.8-174.263.60000114.3L393 E397L393-S395 PolarHBondContact O-N 3.25Å; S395-E397 PolarHBondContact O-N 3.42Å; S395-E397 VanDerWaalsContact O-N 3.16Å
396G73.1Confident67.6Low37 Ų3779.9 Ų79.938%0.38147%0.471SS..SBendtrans74.6-12.6-172.700000114.9F394 K408F394-G396 VanDerWaalsContact CE1-CA 3.47Å; F394-G396 VanDerWaalsContact CZ-C 3.42Å; F394-G396 PolarHBondContact O-N 2.9Å; G396-K408 WeakPolarHBondContact O-CE 3.5Å; G396-K408 PolarHBondContact O-NZ 3.24Å
397E84Confident70.4Confident138 Ų13877.9 Ų77.965%0.64544%0.444SS*.SBendtrans-117.1141.2-177.4-68.9-169.2168.200113.5F394 S395F394-E397 VanDerWaalsContact CE2-O 3.28Å; F394-E397 WeakPolarHBondContact CE2-O 3.47Å; S395-E397 PolarHBondContact O-N 3.42Å; S395-E397 VanDerWaalsContact O-N 3.16Å
398L88.2Confident73.1Confident35 Ų3578.5 Ų78.518%0.18343%0.432CS..  trans-83.2129175.4-66.5173.2000109.4L163 F394 P400 E403 K408 I418L163-L398 HydrophobicContact CD1-CD2 4.18Å; F394-L398 HydrophobicContact CE2-CD2 4.1Å; F394-L398 HydrophobicContact CZ-CD2 4.39Å; L398-P400 WeakPolarHBondContact O-CD 3.44Å; L398-E403 WeakPolarHBondContact CA-OE2 3.47Å; L398-E403 HydrophobicContact CB-CB 4.12Å; L398-E403 HydrophobicContact CD2-CB 3.98Å; L398-E403 HydrophobicContact CD2-CG 4.03Å; L398-K408 HydrophobicContact CD1-CG 3.84Å; L398-K408 HydrophobicContact CG-CG 4.29Å; L398-I418 HydrophobicContact CD1-CG2 4.42Å; L398-I418 HydrophobicContact CD2-CD1 4.24Å; L398-I418 HydrophobicContact CD2-CG2 3.92Å
399H87.7Confident75.6Confident85 Ų8571.4 Ų71.439%0.39440%0.401SS..  trans-77.1115.2178.6-170-86.5000109.6T401 L402 E403H399-T401 PolarHBondContact CE1-OG1 2.76Å; H399-T401 PolarHBondContact ND1-OG1 3.3Å; H399-T401 VanDerWaalsContact ND1-OG1 3.1Å; H399-T401 PolarHBondContact O-N 3.09Å; H399-L402 HydrophobicContact CB-CB 4.21Å; H399-L402 HydrophobicContact CB-CD1 4.36Å; H399-L402 HydrophobicContact CB-CG 4.5Å; H399-L402 PolarHBondContact O-N 2.81Å; H399-E403 PolarHBondContact N-OE2 3.1Å; H399-E403 PolarHBondContact O-N 3Å
400P83.5Confident77.9Confident103 Ų10368 Ų6867%0.66938%0.378SS*.THydrogen-bonded Turntrans-61.4-26-163.222.1-33.9000114.4L398L398-P400 WeakPolarHBondContact O-CD 3.44Å
401T84.6Confident80.3Confident58 Ų5869.7 Ų69.736%0.35639%0.386SS..THydrogen-bonded Turntrans-92.4-20.4177.666.50000114.5R156 H399R156-T401 VanDerWaalsContact CZ-O 3.23Å; R156-T401 PolarHBondContact NH1-O 3.37Å; H399-T401 PolarHBondContact CE1-OG1 2.76Å; H399-T401 PolarHBondContact ND1-OG1 3.3Å; H399-T401 VanDerWaalsContact ND1-OG1 3.1Å; H399-T401 PolarHBondContact O-N 3.09Å
402L88.6Confident82.4Confident38 Ų3871.6 Ų71.620%0.19939%0.391CS..THydrogen-bonded Turntrans-99-30.6-178.5-63.5175.9000111.6Q100 P161 H399Q100-L402 HydrophobicContact CG-CD2 4.03Å; P161-L402 HydrophobicContact CG-CB 4.3Å; P161-L402 HydrophobicContact CG-CD2 4.3Å; H399-L402 HydrophobicContact CB-CB 4.21Å; H399-L402 HydrophobicContact CB-CD1 4.36Å; H399-L402 HydrophobicContact CB-CG 4.5Å; H399-L402 PolarHBondContact O-N 2.81Å
403E92.7Very high84.5Confident7 Ų766 Ų663%0.03337%0.366CS..SBendtrans-116.440.1-178.7-74121.3-152.600111.1S160 R162 L398 H399 Y405 G406 F420S160-E403 PolarHBondContact OG-OE1 3.04Å; R162-E403 IonicContact CZ-OE1 3.36Å; R162-E403 IonicContact CZ-OE2 2.61Å; R162-E403 IonicContact NE-OE1 2.71Å; R162-E403 PolarHBondContact NE-OE1 2.92Å; R162-E403 VanDerWaalsContact NH2-CD 3.33Å; R162-E403 IonicContact NH2-OE1 3.5Å; R162-E403 PolarHBondContact NH2-OE1 3.14Å; R162-E403 VanDerWaalsContact NH2-OE1 3.11Å; R162-E403 IonicContact NH2-OE2 2.66Å; R162-E403 PolarHBondContact NH2-OE2 2.85Å; L398-E403 WeakPolarHBondContact CA-OE2 3.47Å; L398-E403 HydrophobicContact CB-CB 4.12Å; L398-E403 HydrophobicContact CD2-CB 3.98Å; L398-E403 HydrophobicContact CD2-CG 4.03Å; H399-E403 PolarHBondContact N-OE2 3.1Å; H399-E403 PolarHBondContact O-N 3Å; E403-Y405 PolarHBondContact O-N 2.92Å; E403-Y405 VanDerWaalsContact O-N 3.13Å; E403-G406 WeakPolarHBondContact O-CA 3.2Å; E403-G406 PolarHBondContact O-N 2.92Å; E403-F420 HydrophobicContact CB-CE1 4.04Å; E403-F420 HydrophobicContact CG-CE1 3.75Å; E403-F420 HydrophobicContact CG-CZ 3.99Å
404H92.8Very high86.1Confident43 Ų4363.1 Ų63.120%0.19936%0.357CS..THydrogen-bonded Turntrans-50.3-37.6-179.9171.991.4000113.5G130 T132 Q136 G406G130-H404 PolarHBondContact O-CE1 3.28Å; T132-H404 PolarHBondContact O-NE2 3.1Å; Q136-H404 PolarHBondContact NE2-CD2 3.24Å; Q136-H404 PolarHBondContact NE2-CE1 2.97Å; Q136-H404 PolarHBondContact NE2-ND1 3.2Å; Q136-H404 PolarHBondContact NE2-NE2 3.18Å; H404-G406 VanDerWaalsContact C-N 3.34Å
405Y96.1Very high87.2Confident6 Ų665.6 Ų65.62%0.02437%0.369CS..THydrogen-bonded Turntrans-89.14179.6-60.5-72.8000113.8L134 Q136 V158 E403 F420 V421 A422L134-Y405 PolarHBondContact O-OH 3.23Å; Q136-Y405 PolarHBondContact N-OH 3.17Å; V158-Y405 HydrophobicContact CB-CD2 4.46Å; V158-Y405 HydrophobicContact CG1-CD2 4.5Å; V158-Y405 HydrophobicContact CG1-CG 4.5Å; V158-Y405 HydrophobicContact CG2-CE2 4.46Å; E403-Y405 PolarHBondContact O-N 2.92Å; E403-Y405 VanDerWaalsContact O-N 3.13Å; Y405-F420 WeakPolarHBondContact O-CA 3.32Å; Y405-V421 WeakPolarHBondContact CD1-O 3.4Å; Y405-V421 PolarHBondContact O-N 3.06Å; Y405-A422 HydrophobicContact CD1-CB 3.55Å; Y405-A422 HydrophobicContact CE1-CB 3.65Å; Y405-A422 HydrophobicContact CG-CB 4Å
406G95.5Very high88.6Confident18 Ų1864.3 Ų64.319%0.18636%0.359CS..EExtended strand (participates in β ladder)trans-84.6131.6-174.200000113.3E403 H404 Y419E403-G406 WeakPolarHBondContact O-CA 3.2Å; E403-G406 PolarHBondContact O-N 2.92Å; H404-G406 VanDerWaalsContact C-N 3.34Å; G406-Y419 CarbonylContact C-O 3.53Å; G406-Y419 WeakPolarHBondContact CA-O 3.49Å
407I94.8Very high89.6Confident30 Ų3063.6 Ų63.615%0.15435%0.346CS..EExtended strand (participates in β ladder)trans-129.7125.1175.7-53.1176.4000107.3I206 M214 Y419 V421I206-I407 HydrophobicContact CB-CG2 3.96Å; I206-I407 HydrophobicContact CD1-CG2 4.28Å; I206-I407 HydrophobicContact CG2-CG2 3.81Å; M214-I407 HydrophobicContact CB-CD1 4.28Å; M214-I407 HydrophobicContact CG-CD1 4.18Å; M214-I407 HydrophobicContact SD-CD1 3.77Å; I407-Y419 PolarHBondContact N-O 3.04Å; I407-Y419 PolarHBondContact O-N 3.12Å; I407-V421 HydrophobicContact CD1-CG2 4.49Å
408K94.1Very high90.1Very high91 Ų9157.2 Ų57.240%0.39632%0.316SS..EExtended strand (participates in β ladder)trans-78154.1173.8-54.8-175-161.41720110.2G396 L398G396-K408 WeakPolarHBondContact O-CE 3.5Å; G396-K408 PolarHBondContact O-NZ 3.24Å; L398-K408 HydrophobicContact CD1-CG 3.84Å; L398-K408 HydrophobicContact CG-CG 4.29Å
409S92.9Very high90.4Very high21 Ų2155.7 Ų55.715%0.14731%0.308CS..PPolyproline II helixtrans-62160.1166.662.70000112H205 P416 L417H205-S409 CarbonylContact O-C 3.53Å; H205-S409 WeakPolarHBondContact O-CA 3.29Å; H205-S409 VanDerWaalsContact O-CB 3.31Å; H205-S409 WeakPolarHBondContact O-CB 3.48Å; S409-P416 WeakPolarHBondContact OG-CA 3.39Å; S409-L417 WeakPolarHBondContact CB-O 3.34Å; S409-L417 PolarHBondContact N-O 3.16Å; S409-L417 PolarHBondContact OG-N 2.87Å; S409-L417 PolarHBondContact OG-O 2.97Å
410S92.1Very high90.8Very high30 Ų3051.7 Ų51.721%0.2129%0.29CS..PPolyproline II helixtrans-59.1156.1167.6-167.30000110.7H205 D412 S413H205-S410 PolarHBondContact O-N 3.41Å; S410-D412 PolarHBondContact O-N 3.21Å; S410-D412 PolarHBondContact OG-N 2.86Å; S410-D412 PolarHBondContact OG-OD2 2.87Å; S410-D412 VanDerWaalsContact OG-OD2 3.13Å; S410-S413 WeakPolarHBondContact O-CB 3.06Å; S410-S413 PolarHBondContact O-N 3.37Å; S410-S413 VanDerWaalsContact O-N 3.13Å
411I88.2Confident91.5Very high173 Ų17346.8 Ų46.889%0.88726%0.258SS*.THydrogen-bonded Turntrans-63.4-30172.2-53.4172.4000110.3S413I411-S413 VanDerWaalsContact C-N 3.26Å; I411-S413 PolarHBondContact O-N 3.35Å
412D86.6Confident92.1Very high146 Ų14644 Ų4478%0.78124%0.241SC*.THydrogen-bonded Turntrans-80.7-0.9177.2-43.2-70.7000113.7S410S410-D412 PolarHBondContact O-N 3.21Å; S410-D412 PolarHBondContact OG-N 2.86Å; S410-D412 PolarHBondContact OG-OD2 2.87Å; S410-D412 VanDerWaalsContact OG-OD2 3.13Å
413S86.5Confident92.5Very high17 Ų1742.2 Ų42.212%0.11923%0.231CC..  trans-67.6132.7178.6-174.90000110.1S410 I411 H415S410-S413 WeakPolarHBondContact O-CB 3.06Å; S410-S413 PolarHBondContact O-N 3.37Å; S410-S413 VanDerWaalsContact O-N 3.13Å; I411-S413 VanDerWaalsContact C-N 3.26Å; I411-S413 PolarHBondContact O-N 3.35Å; S413-H415 PolarHBondContact O-N 2.82Å; S413-H415 PolarHBondContact OG-O 3.25Å
414P83.3Confident92.7Very high97 Ų9742.8 Ų42.863%0.6324%0.235SC*.SBendtrans-65.5-21.1-179.626.9-35.3000113.3
415H85.9Confident92.6Very high112 Ų11243.6 Ų43.652%0.51924%0.24SC..SBendtrans-132.1126.1173.7-58.582.8000108.3S413 L417S413-H415 PolarHBondContact O-N 2.82Å; S413-H415 PolarHBondContact OG-O 3.25Å; H415-L417 PolarHBondContact O-N 3.14Å
416P90.2Very high92.6Very high65 Ų6543.4 Ų43.442%0.42224%0.24SC..  trans-74115.5179.329-32.6000109.9P242 S409P242-P416 WeakPolarHBondContact CD-O 3.39Å; S409-P416 WeakPolarHBondContact OG-CA 3.39Å
417L93.2Very high92.5Very high22 Ų2243 Ų4312%0.11523%0.233CC..  trans-126.8157.8-176.5-67.4178.2000111.6V239 D241 S409 H415 Y419V239-L417 HydrophobicContact CG1-CB 4.43Å; V239-L417 HydrophobicContact CG1-CD1 4.12Å; V239-L417 HydrophobicContact CG1-CD2 4.16Å; V239-L417 HydrophobicContact CG1-CG 4.48Å; D241-L417 HydrophobicContact CB-CD2 3.8Å; S409-L417 WeakPolarHBondContact CB-O 3.34Å; S409-L417 PolarHBondContact N-O 3.16Å; S409-L417 PolarHBondContact OG-N 2.87Å; S409-L417 PolarHBondContact OG-O 2.97Å; H415-L417 PolarHBondContact O-N 3.14Å; L417-Y419 HydrophobicContact CB-CE1 4.39Å; L417-Y419 HydrophobicContact CB-CE2 4.11Å; L417-Y419 HydrophobicContact CD1-CE1 4.38Å
418I94.3Very high92.2Very high5 Ų544 Ų443%0.02624%0.241CC..EExtended strand (participates in β ladder)trans-123.4119.1174.2-60.7178.2000108.7L163 H240 F394 L398 F420L163-I418 HydrophobicContact CD1-CD1 3.89Å; L163-I418 HydrophobicContact CD1-CG2 4.39Å; H240-I418 HydrophobicContact CB-CB 4.19Å; H240-I418 PolarHBondContact N-O 3.39Å; H240-I418 PolarHBondContact O-N 2.9Å; F394-I418 HydrophobicContact CD1-CD1 4.37Å; F394-I418 HydrophobicContact CE1-CD1 3.56Å; F394-I418 HydrophobicContact CE2-CD1 4.02Å; F394-I418 HydrophobicContact CZ-CD1 3.36Å; L398-I418 HydrophobicContact CD1-CG2 4.42Å; L398-I418 HydrophobicContact CD2-CD1 4.24Å; L398-I418 HydrophobicContact CD2-CG2 3.92Å; I418-F420 HydrophobicContact CG2-CD2 4.46Å; I418-F420 HydrophobicContact CG2-CE2 3.79Å; I418-F420 HydrophobicContact CG2-CZ 4Å
419Y95.1Very high91.8Very high3 Ų345.6 Ų45.61%0.01224%0.244CC..EExtended strand (participates in β ladder)trans-100.6130.6-178.1-52.2-84.2000110M204 I206 G238 V239 G406 I407 L417M204-Y419 HydrophobicContact CB-CE1 4.21Å; M204-Y419 HydrophobicContact CE-CD1 4.05Å; M204-Y419 HydrophobicContact CE-CD2 4.44Å; M204-Y419 HydrophobicContact CE-CG 3.9Å; M204-Y419 HydrophobicContact CG-CD1 4Å; M204-Y419 HydrophobicContact CG-CE1 3.83Å; I206-Y419 HydrophobicContact CG2-CD2 3.57Å; I206-Y419 HydrophobicContact CG2-CE2 3.71Å; G238-Y419 CarbonylContact O-C 3.59Å; G238-Y419 WeakPolarHBondContact O-CA 3.36Å; V239-Y419 HydrophobicContact CG1-CD1 4.47Å; V239-Y419 HydrophobicContact CG1-CE1 4.4Å; V239-Y419 HydrophobicContact CG2-CD1 4.18Å; V239-Y419 HydrophobicContact CG2-CE1 4.45Å; G406-Y419 CarbonylContact C-O 3.53Å; G406-Y419 WeakPolarHBondContact CA-O 3.49Å; I407-Y419 PolarHBondContact N-O 3.04Å; I407-Y419 PolarHBondContact O-N 3.12Å; L417-Y419 HydrophobicContact CB-CE1 4.39Å; L417-Y419 HydrophobicContact CB-CE2 4.11Å; L417-Y419 HydrophobicContact CD1-CE1 4.38Å
420F96.7Very high91.3Very high0 Ų046 Ų460%024%0.243CC..EExtended strand (participates in β ladder)trans-106.9112.9171.2-70.4-83.7000109V158 F159 S160 L163 I165 I237 G238 H240 E403 Y405 I418V158-F420 WeakPolarHBondContact O-CD1 3.41Å; F159-F420 HydrophobicContact CD1-CB 3.78Å; F159-F420 HydrophobicContact CD1-CG 4.33Å; F159-F420 HydrophobicContact CE1-CB 4.3Å; S160-F420 VanDerWaalsContact CB-CZ 3.45Å; L163-F420 HydrophobicContact CB-CE2 4.43Å; L163-F420 HydrophobicContact CB-CZ 4.44Å; L163-F420 HydrophobicContact CD1-CE2 4.46Å; L163-F420 HydrophobicContact CD1-CZ 4.13Å; I165-F420 HydrophobicContact CD1-CD2 3.56Å; I165-F420 HydrophobicContact CD1-CE2 3.96Å; I165-F420 HydrophobicContact CD1-CG 4.42Å; I237-F420 CarbonylContact C-O 3.53Å; I237-F420 VanDerWaalsContact CA-O 3.32Å; I237-F420 WeakPolarHBondContact CA-O 3.41Å; G238-F420 PolarHBondContact N-O 3.03Å; G238-F420 PolarHBondContact O-N 3.16Å; H240-F420 HydrophobicContact CB-CE2 4.22Å; E403-F420 HydrophobicContact CB-CE1 4.04Å; E403-F420 HydrophobicContact CG-CE1 3.75Å; E403-F420 HydrophobicContact CG-CZ 3.99Å; Y405-F420 WeakPolarHBondContact O-CA 3.32Å; I418-F420 HydrophobicContact CG2-CD2 4.46Å; I418-F420 HydrophobicContact CG2-CE2 3.79Å; I418-F420 HydrophobicContact CG2-CZ 4Å
421V96.7Very high90.4Very high0 Ų045.7 Ų45.70%025%0.245CC..EExtended strand (participates in β ladder)trans-124.4121.6-169.3-173.50000110.9M204 M214 L235 L236 I237 Y405 I407M204-V421 HydrophobicContact CE-CG2 3.88Å; M214-V421 HydrophobicContact CE-CG1 3.76Å; M214-V421 HydrophobicContact SD-CG1 4.46Å; L235-V421 HydrophobicContact CD1-CG1 3.8Å; L235-V421 HydrophobicContact CD2-CG1 3.79Å; L235-V421 HydrophobicContact CG-CG1 3.86Å; L236-V421 WeakPolarHBondContact O-CA 3.16Å; I237-V421 HydrophobicContact CG1-CG1 4.46Å; I237-V421 HydrophobicContact CG1-CG2 4.46Å; I237-V421 HydrophobicContact CG2-CG2 4.48Å; Y405-V421 WeakPolarHBondContact CD1-O 3.4Å; Y405-V421 PolarHBondContact O-N 3.06Å; I407-V421 HydrophobicContact CD1-CG2 4.49Å
422A97.8Very high89.1Confident0 Ų044.3 Ų44.30%024%0.236CC..EExtended strand (participates in β ladder)trans-150.4152.417700000112.3L133 V158 L236 Y405L133-A422 CarbonylContact O-C 3.49Å; L133-A422 WeakPolarHBondContact O-CA 3.48Å; V158-A422 HydrophobicContact CB-CB 4.17Å; V158-A422 HydrophobicContact CG1-CB 3.53Å; V158-A422 HydrophobicContact CG2-CB 3.57Å; L236-A422 PolarHBondContact N-O 3.46Å; L236-A422 PolarHBondContact O-N 2.99Å; Y405-A422 HydrophobicContact CD1-CB 3.55Å; Y405-A422 HydrophobicContact CE1-CB 3.65Å; Y405-A422 HydrophobicContact CG-CB 4Å
423I97.6Very high88.1Confident0 Ų045.9 Ų45.90%023%0.231CC..EExtended strand (participates in β ladder)trans-81137.2169.3-53.8172.1000108.7L133 L134 P135 L218 D221 L225 Y233 S234 L235 I426L133-I423 HydrophobicContact CB-CD1 4.44Å; L133-I423 HydrophobicContact CB-CG1 4.18Å; L133-I423 PolarHBondContact O-N 2.8Å; L134-I423 HydrophobicContact CD2-CB 4.39Å; L134-I423 HydrophobicContact CD2-CD1 3.96Å; P135-I423 VanDerWaalsContact CD-O 3.24Å; P135-I423 WeakPolarHBondContact CD-O 3.23Å; P135-I423 VanDerWaalsContact CG-O 3.3Å; P135-I423 WeakPolarHBondContact CG-O 3.48Å; L218-I423 HydrophobicContact CD1-CD1 3.85Å; L218-I423 HydrophobicContact CD1-CG1 4.19Å; D221-I423 HydrophobicContact CB-CD1 3.64Å; L225-I423 HydrophobicContact CD1-CD1 4.17Å; L225-I423 HydrophobicContact CD1-CG2 4.09Å; Y233-I423 HydrophobicContact CD2-CG2 4.03Å; Y233-I423 HydrophobicContact CG-CG2 4.26Å; S234-I423 CarbonylContact O-C 3.51Å; S234-I423 WeakPolarHBondContact O-CA 3.25Å; L235-I423 HydrophobicContact CD1-CG1 3.88Å; I423-I426 HydrophobicContact CG2-CG2 3.59Å
424I95.5Very high87Confident20 Ų2046.6 Ų46.610%0.10323%0.232CC..EExtended strand (participates in β ladder)trans-129.3162.9-18061.9162.6000112.5V158 Y233 S234 L236 I426V158-I424 HydrophobicContact CG2-CG2 4.39Å; Y233-I424 VanDerWaalsContact CA-O 3.27Å; Y233-I424 WeakPolarHBondContact CA-O 3.36Å; Y233-I424 VanDerWaalsContact CB-O 3.32Å; Y233-I424 WeakPolarHBondContact CB-O 3.44Å; S234-I424 PolarHBondContact N-O 3.36Å; S234-I424 VanDerWaalsContact N-O 3.12Å; S234-I424 PolarHBondContact O-N 3.3Å; L236-I424 HydrophobicContact CB-CD1 3.98Å; L236-I424 HydrophobicContact CB-CG1 4.1Å; L236-I424 HydrophobicContact CB-CG2 3.87Å; L236-I424 HydrophobicContact CD1-CD1 4.47Å; L236-I424 HydrophobicContact CD2-CD1 4.4Å; L236-I424 HydrophobicContact CD2-CG2 4.01Å; I424-I426 PolarHBondContact O-N 3.38Å
425D92.1Very high86Confident60 Ų6047.9 Ų47.932%0.32122%0.224SC..  trans56.439.8175.7-72.6-24.1000115.7K104 L427K104-D425 IonicContact NZ-OD1 2.72Å; K104-D425 PolarHBondContact NZ-OD1 3.18Å; D425-L427 VanDerWaalsContact C-N 3.26Å; D425-L427 PolarHBondContact O-N 2.92Å
426I95.1Very high85.1Confident2 Ų247.2 Ų47.21%0.0123%0.228CC..THydrogen-bonded Turntrans-72-4.7-176.467.9165.7000116M117 L134 P135 F137 L225 L230 I423 I424 T428M117-I426 HydrophobicContact CE-CD1 3.86Å; M117-I426 HydrophobicContact CE-CG1 4.3Å; L134-I426 HydrophobicContact CD2-CD1 4.24Å; L134-I426 HydrophobicContact CD2-CG2 4.27Å; P135-I426 HydrophobicContact CG-CD1 4.44Å; P135-I426 HydrophobicContact CG-CG1 4.37Å; F137-I426 HydrophobicContact CE2-CD1 3.91Å; F137-I426 HydrophobicContact CE2-CG1 4.49Å; F137-I426 HydrophobicContact CZ-CD1 3.85Å; F137-I426 HydrophobicContact CZ-CG1 3.97Å; L225-I426 HydrophobicContact CD1-CG2 4.24Å; L225-I426 HydrophobicContact CD2-CB 3.73Å; L225-I426 HydrophobicContact CD2-CD1 4.16Å; L225-I426 HydrophobicContact CD2-CG2 3.79Å; L230-I426 WeakPolarHBondContact CD1-O 3.49Å; L230-I426 WeakPolarHBondContact CD2-O 3.32Å; I423-I426 HydrophobicContact CG2-CG2 3.59Å; I424-I426 PolarHBondContact O-N 3.38Å; I426-T428 VanDerWaalsContact C-N 3.26Å; I426-T428 PolarHBondContact O-N 2.61Å
427L93.2Very high83.8Confident9 Ų946 Ų465%0.04722%0.224CC..THydrogen-bonded Turntrans-82.310.3-173.2-62.3179.1000114.9I106 E110 Q113 M114 M117 L153 D425 R429I106-L427 HydrophobicContact CD1-CD1 4.4Å; E110-L427 HydrophobicContact CB-CB 4.24Å; E110-L427 HydrophobicContact CB-CD1 3.93Å; E110-L427 HydrophobicContact CG-CB 3.94Å; E110-L427 HydrophobicContact CG-CD1 4.29Å; Q113-L427 WeakPolarHBondContact CG-O 3.21Å; M114-L427 HydrophobicContact CB-CD2 4.18Å; M114-L427 HydrophobicContact SD-CD2 3.94Å; M117-L427 HydrophobicContact CE-CD2 3.47Å; M117-L427 VanDerWaalsContact CE-CD2 3.47Å; M117-L427 HydrophobicContact SD-CD2 3.97Å; L153-L427 HydrophobicContact CD2-CD1 3.71Å; D425-L427 VanDerWaalsContact C-N 3.26Å; D425-L427 PolarHBondContact O-N 2.92Å; L427-R429 PolarHBondContact O-N 3.35Å
428T88.9Confident82.2Confident51 Ų5147.5 Ų47.531%0.31323%0.23SC..  trans-97.593.4-174.8-37.90000112.9I231 I426 K434I231-T428 PolarHBondContact N-O 3.03Å; I231-T428 WeakPolarHBondContact O-CB 3.49Å; I426-T428 VanDerWaalsContact C-N 3.26Å; I426-T428 PolarHBondContact O-N 2.61Å; T428-K434 VanDerWaalsContact CG2-CE 3.43Å
429R86.6Confident80.7Confident125 Ų12551.6 Ų51.647%0.47226%0.255SS..BIsolated β-bridgetrans-60.7144.4179.2-151.6-171.2-177.9176.1-3.4113.9L427 G431L427-R429 PolarHBondContact O-N 3.35Å; R429-G431 PolarHBondContact O-N 3.02Å
430Y81.8Confident79.2Confident29 Ų2958.9 Ų58.911%0.11428%0.284CS..  trans-75.365.7166.3-171.1-118.9000112N229 I231 K434 R435 Q438 P454N229-Y430 VanDerWaalsContact O-CB 3.28Å; N229-Y430 WeakPolarHBondContact O-CB 3.42Å; N229-Y430 PolarHBondContact O-N 3.44Å; I231-Y430 HydrophobicContact CD1-CD2 3.72Å; I231-Y430 HydrophobicContact CD1-CE2 4.48Å; I231-Y430 HydrophobicContact CG1-CD2 4.36Å; Y430-K434 HydrophobicContact CD2-CB 3.98Å; Y430-K434 HydrophobicContact CE2-CB 4.22Å; Y430-R435 HydrophobicContact CE1-CG 3.8Å; Y430-R435 HydrophobicContact CE2-CG 4.27Å; Y430-Q438 PolarHBondContact OH-OE1 3.4Å; Y430-P454 HydrophobicContact CD1-CG 4.14Å; Y430-P454 HydrophobicContact CG-CG 4.16Å
431G73.4Confident77.5Confident24 Ų2463.4 Ų63.425%0.24730%0.304CS..  trans-81.9-178.1-178.300000115.1R429 R433 K434 R435R429-G431 PolarHBondContact O-N 3.02Å; G431-R433 VanDerWaalsContact C-N 3.28Å; G431-R433 PolarHBondContact O-N 2.84Å; G431-K434 PolarHBondContact O-N 3.42Å; G431-K434 VanDerWaalsContact O-N 3.1Å; G431-R435 PolarHBondContact O-N 3.33Å
432M60.6Low75.8Confident144 Ų14466.3 Ų66.371%0.70932%0.321SS*.Hα-helixtrans-54.7-41.6175.5-67.1-177-171.400112.5K434 R435 T436M432-K434 VanDerWaalsContact C-N 3.27Å; M432-K434 PolarHBondContact O-N 2.85Å; M432-R435 PolarHBondContact O-N 3.02Å; M432-T436 PolarHBondContact O-N 3.02Å; M432-T436 PolarHBondContact O-OG1 2.87Å; M432-T436 VanDerWaalsContact O-OG1 3.06Å
433R64.9Low74.4Confident178 Ų17872 Ų7267%0.67236%0.356SS*.Hα-helixtrans-53-43.9176.2-62-176.4-172.3161.12.8111.9E109 G431 A437E109-R433 IonicContact OE1-CZ 3.23Å; E109-R433 IonicContact OE1-NH1 3.25Å; E109-R433 PolarHBondContact OE1-NH1 2.55Å; E109-R433 IonicContact OE1-NH2 3.14Å; E109-R433 PolarHBondContact OE1-NH2 2.91Å; E109-R433 IonicContact OE2-CZ 3.65Å; E109-R433 IonicContact OE2-NH1 2.64Å; E109-R433 PolarHBondContact OE2-NH1 2.93Å; G431-R433 VanDerWaalsContact C-N 3.28Å; G431-R433 PolarHBondContact O-N 2.84Å; R433-A437 WeakPolarHBondContact O-CB 3.4Å; R433-A437 PolarHBondContact O-N 3.2Å
434K65.1Low72.7Confident32 Ų3278.2 Ų78.214%0.13938%0.383CS..Hα-helixtrans-77.8-31.1180-68.4-156.6178.5-1770113.9I231 D232 T428 Y430 G431 M432 A437 Q438 S451I231-K434 HydrophobicContact CD1-CD 3.57Å; I231-K434 HydrophobicContact CG1-CD 4.04Å; D232-K434 IonicContact OD1-NZ 3.12Å; D232-K434 WeakPolarHBondContact OD2-CE 3.42Å; D232-K434 IonicContact OD2-NZ 2.78Å; D232-K434 PolarHBondContact OD2-NZ 3.44Å; T428-K434 VanDerWaalsContact CG2-CE 3.43Å; Y430-K434 HydrophobicContact CD2-CB 3.98Å; Y430-K434 HydrophobicContact CE2-CB 4.22Å; G431-K434 PolarHBondContact O-N 3.42Å; G431-K434 VanDerWaalsContact O-N 3.1Å; M432-K434 VanDerWaalsContact C-N 3.27Å; M432-K434 PolarHBondContact O-N 2.85Å; K434-A437 PolarHBondContact O-N 2.64Å; K434-Q438 PolarHBondContact O-N 2.9Å; K434-S451 PolarHBondContact O-OG 2.98Å
435R62.5Low70.8Confident125 Ų12583 Ų8347%0.47241%0.405SS..Hα-helixtrans-62.8-46.6168.9-72.9-174.4-79.4177.5-5.1111.2Y430 G431 M432 A437 Q438 T439Y430-R435 HydrophobicContact CE1-CG 3.8Å; Y430-R435 HydrophobicContact CE2-CG 4.27Å; G431-R435 PolarHBondContact O-N 3.33Å; M432-R435 PolarHBondContact O-N 3.02Å; R435-A437 PolarHBondContact O-N 2.87Å; R435-Q438 WeakPolarHBondContact O-CB 3.34Å; R435-Q438 PolarHBondContact O-N 3.26Å; R435-Q438 VanDerWaalsContact O-N 3.12Å; R435-T439 PolarHBondContact O-N 3.45Å; R435-T439 PolarHBondContact O-OG1 3.01Å
436T66.1Low69Low97 Ų9781.9 Ų81.960%0.59541%0.408SS*.Hα-helixtrans-62.7-42.1175.3-51.90000111.7M432 Q438 T439 Y440M432-T436 PolarHBondContact O-N 3.02Å; M432-T436 PolarHBondContact O-OG1 2.87Å; M432-T436 VanDerWaalsContact O-OG1 3.06Å; T436-Q438 VanDerWaalsContact C-N 3.29Å; T436-Q438 PolarHBondContact O-N 3.24Å; T436-T439 PolarHBondContact O-N 2.99Å; T436-Y440 WeakPolarHBondContact O-CB 3.3Å; T436-Y440 PolarHBondContact O-N 2.66Å
437A62.6Low67.1Low41 Ų4185.5 Ų85.534%0.33944%0.438SS..Hα-helixtrans-63.2-32.6173.600000112.9R433 K434 R435 K441R433-A437 WeakPolarHBondContact O-CB 3.4Å; R433-A437 PolarHBondContact O-N 3.2Å; K434-A437 PolarHBondContact O-N 2.64Å; R435-A437 PolarHBondContact O-N 2.87Å; A437-K441 WeakPolarHBondContact O-CB 3.39Å; A437-K441 WeakPolarHBondContact O-CG 3.21Å; A437-K441 PolarHBondContact O-N 3.43Å
438Q59.5Low65Low52 Ų5292.6 Ų92.624%0.24348%0.476CS..Hα-helixtrans-65-55.7173.5-172.3-174.129.300109.3Y430 K434 R435 T436 Y440 K441 T442 S451Y430-Q438 PolarHBondContact OH-OE1 3.4Å; K434-Q438 PolarHBondContact O-N 2.9Å; R435-Q438 WeakPolarHBondContact O-CB 3.34Å; R435-Q438 PolarHBondContact O-N 3.26Å; R435-Q438 VanDerWaalsContact O-N 3.12Å; T436-Q438 VanDerWaalsContact C-N 3.29Å; T436-Q438 PolarHBondContact O-N 3.24Å; Q438-Y440 VanDerWaalsContact C-N 3.28Å; Q438-Y440 PolarHBondContact O-N 2.99Å; Q438-K441 PolarHBondContact O-N 2.93Å; Q438-K441 VanDerWaalsContact O-N 3.09Å; Q438-T442 WeakPolarHBondContact O-CB 3.34Å; Q438-T442 PolarHBondContact O-N 2.96Å; Q438-T442 PolarHBondContact O-OG1 3.1Å; Q438-T442 VanDerWaalsContact O-OG1 3.1Å; Q438-S451 VanDerWaalsContact CA-OG 3.3Å; Q438-S451 WeakPolarHBondContact CA-OG 3.35Å; Q438-S451 WeakPolarHBondContact CB-O 3.25Å; Q438-S451 WeakPolarHBondContact CB-OG 3.37Å; Q438-S451 WeakPolarHBondContact CG-O 3.37Å; Q438-S451 PolarHBondContact N-OG 3Å; Q438-S451 PolarHBondContact NE2-O 3.32Å
439T63.9Low63.1Low91 Ų9191.7 Ų91.756%0.55848%0.477SS*.Hα-helixtrans-52.7-46.8179.1-51.70000111.5R435 T436 V443R435-T439 PolarHBondContact O-N 3.45Å; R435-T439 PolarHBondContact O-OG1 3.01Å; T436-T439 PolarHBondContact O-N 2.99Å; T439-V443 WeakPolarHBondContact O-CB 3.3Å; T439-V443 VanDerWaalsContact O-CG2 3.23Å; T439-V443 WeakPolarHBondContact O-CG2 3.26Å; T439-V443 PolarHBondContact O-N 2.77Å
440Y62.5Low61.3Low157 Ų15786.1 Ų86.162%0.61646%0.459SS*.Hα-helixtrans-63.4-44.8177.9-178.3-103.8000113T436 Q438 V443 K444T436-Y440 WeakPolarHBondContact O-CB 3.3Å; T436-Y440 PolarHBondContact O-N 2.66Å; Q438-Y440 VanDerWaalsContact C-N 3.28Å; Q438-Y440 PolarHBondContact O-N 2.99Å; Y440-V443 PolarHBondContact O-N 2.78Å; Y440-K444 WeakPolarHBondContact O-CB 3.15Å; Y440-K444 PolarHBondContact O-N 3.09Å; Y440-K444 VanDerWaalsContact O-N 3.08Å
441K61.3Low60Low95 Ų9585.6 Ų85.641%0.41346%0.459SS..Hα-helixtrans-67.6-40.7178.7-78-177.6164.9-161.40112.4A437 Q438 K444 H445 G449A437-K441 WeakPolarHBondContact O-CB 3.39Å; A437-K441 WeakPolarHBondContact O-CG 3.21Å; A437-K441 PolarHBondContact O-N 3.43Å; Q438-K441 PolarHBondContact O-N 2.93Å; Q438-K441 VanDerWaalsContact O-N 3.09Å; K441-K444 PolarHBondContact O-N 3.22Å; K441-H445 PolarHBondContact O-N 2.69Å; K441-G449 WeakPolarHBondContact CD-O 3.31Å
442T61.7Low59.7Low60 Ų6086.4 Ų86.437%0.36846%0.459SS..Hα-helixtrans-63.8-39.5176.7-60.40000111.8Q438 K444 G446Q438-T442 WeakPolarHBondContact O-CB 3.34Å; Q438-T442 PolarHBondContact O-N 2.96Å; Q438-T442 PolarHBondContact O-OG1 3.1Å; Q438-T442 VanDerWaalsContact O-OG1 3.1Å; T442-K444 VanDerWaalsContact C-N 3.34Å; T442-G446 WeakPolarHBondContact CA-O 3.34Å; T442-G446 WeakPolarHBondContact O-CA 3.39Å; T442-G446 PolarHBondContact O-N 2.88Å
443V67.9Low60.7Low120 Ų12084.8 Ų84.873%0.72745%0.448SS*.Hα-helixtrans-65.9-35173.6168.20000112.1T439 Y440T439-V443 WeakPolarHBondContact O-CB 3.3Å; T439-V443 VanDerWaalsContact O-CG2 3.23Å; T439-V443 WeakPolarHBondContact O-CG2 3.26Å; T439-V443 PolarHBondContact O-N 2.77Å; Y440-V443 PolarHBondContact O-N 2.78Å
444K61.3Low61.8Low131 Ų13176.3 Ų76.357%0.5742%0.416SS*.Hα-helixtrans-87.8-34.4-175.3-172.9176.4169.1-173.60115.1Y440 K441 T442Y440-K444 WeakPolarHBondContact O-CB 3.15Å; Y440-K444 PolarHBondContact O-N 3.09Å; Y440-K444 VanDerWaalsContact O-N 3.08Å; K441-K444 PolarHBondContact O-N 3.22Å; T442-K444 VanDerWaalsContact C-N 3.34Å
445H56.3Low62.9Low119 Ų11978.7 Ų78.755%0.55143%0.428SS*.Hα-helixtrans-128.510.2-169.9-50.3101.7000114.3K441K441-H445 PolarHBondContact O-N 2.69Å
446G53.9Low64.2Low38 Ų3878.3 Ų78.339%0.39243%0.43SS..  trans73.3-172.3-169.500000112.3T442 D448T442-G446 WeakPolarHBondContact CA-O 3.34Å; T442-G446 WeakPolarHBondContact O-CA 3.39Å; T442-G446 PolarHBondContact O-N 2.88Å; G446-D448 VanDerWaalsContact C-N 3.27Å; G446-D448 PolarHBondContact O-N 2.88Å
447A54.8Low65.4Low77 Ų7774 Ų7464%0.63640%0.403SS*.G310 helixtrans-65.9-25.3-168.800000114.4G449A447-G449 PolarHBondContact O-N 3.13Å
448D49.8Very low66.8Low158 Ų15872 Ų7285%0.84539%0.386SS*.G310 helixtrans-89.33-155.5-57.1-34.1000115.8G446G446-D448 VanDerWaalsContact C-N 3.27Å; G446-D448 PolarHBondContact O-N 2.88Å
449G47.8Very low68.4Low32 Ų3276 Ų7633%0.3340%0.399SS..G310 helixtrans-126.9-0.9-177.400000116.7K441 A447K441-G449 WeakPolarHBondContact CD-O 3.31Å; A447-G449 PolarHBondContact O-N 3.13Å
450G49.7Very low69.8Low9 Ų974.9 Ų74.99%0.09339%0.385CS..SBendtrans-81.3162.7-173.500000114.9V452G450-V452 VanDerWaalsContact O-CG2 3.28Å; G450-V452 WeakPolarHBondContact O-CG2 3.42Å; G450-V452 PolarHBondContact O-N 3.09Å
451S53.6Low71.4Confident18 Ų1867.4 Ų67.413%0.12636%0.355CS..  trans-59.3103.9171.210.60000110K434 Q438K434-S451 PolarHBondContact O-OG 2.98Å; Q438-S451 VanDerWaalsContact CA-OG 3.3Å; Q438-S451 WeakPolarHBondContact CA-OG 3.35Å; Q438-S451 WeakPolarHBondContact CB-O 3.25Å; Q438-S451 WeakPolarHBondContact CB-OG 3.37Å; Q438-S451 WeakPolarHBondContact CG-O 3.37Å; Q438-S451 PolarHBondContact N-OG 3Å; Q438-S451 PolarHBondContact NE2-O 3.32Å
452V67.3Low72.9Confident41 Ų4164.4 Ų64.425%0.24834%0.344CS..  trans-70.8144-173.1-177.50000110G450 F456G450-V452 VanDerWaalsContact O-CG2 3.28Å; G450-V452 WeakPolarHBondContact O-CG2 3.42Å; G450-V452 PolarHBondContact O-N 3.09Å; V452-F456 HydrophobicContact CG1-CB 3.21Å; V452-F456 HydrophobicContact CG1-CG 4.36Å
453K83.2Confident74.5Confident109 Ų10966 Ų6647%0.47435%0.347SS..  trans-59151.3173.7-59.5-177176.9-178.50110.3E455 F456 Y457K453-E455 WeakPolarHBondContact CB-OE2 3.37Å; K453-E455 PolarHBondContact O-N 3Å; K453-E455 VanDerWaalsContact O-N 3.1Å; K453-F456 HydrophobicContact CB-CD2 4.26Å; K453-F456 HydrophobicContact CD-CD2 4.48Å; K453-F456 HydrophobicContact CD-CE2 4.48Å; K453-F456 PolarHBondContact O-N 2.84Å; K453-F456 VanDerWaalsContact O-N 3.15Å; K453-Y457 PolarHBondContact O-N 2.84Å
454P87.4Confident75.7Confident1 Ų161.3 Ų61.31%0.00632%0.317CS..Hα-helixtrans-50.9-40.1-174.9-26.233.3000114.8Q226 N229 I231 Y430 Y457 G458Q226-P454 HydrophobicContact CG-CB 4.44Å; Q226-P454 WeakPolarHBondContact CG-O 3.42Å; N229-P454 HydrophobicContact CB-CG 4.43Å; I231-P454 HydrophobicContact CG2-CB 3.94Å; I231-P454 HydrophobicContact CG2-CG 3.93Å; Y430-P454 HydrophobicContact CD1-CG 4.14Å; Y430-P454 HydrophobicContact CG-CG 4.16Å; P454-Y457 PolarHBondContact O-N 3.26Å; P454-G458 PolarHBondContact O-N 3.35Å
455E88.4Confident77.2Confident81 Ų8155.1 Ų55.138%0.37929%0.29SS..Hα-helixtrans-65.5-44.8-176.1-46.778-169.500111.6Q226 K453 R459Q226-E455 PolarHBondContact NE2-O 3.41Å; K453-E455 WeakPolarHBondContact CB-OE2 3.37Å; K453-E455 PolarHBondContact O-N 3Å; K453-E455 VanDerWaalsContact O-N 3.1Å; E455-R459 WeakPolarHBondContact O-CB 3.28Å; E455-R459 PolarHBondContact O-N 3.27Å; E455-R459 VanDerWaalsContact O-N 3.1Å
456F89.6Confident78.9Confident118 Ų11854.7 Ų54.752%0.51829%0.288SS..Hα-helixtrans-73.8-33.6177.3-71.9-94000111.7V452 K453 R460V452-F456 HydrophobicContact CG1-CB 3.21Å; V452-F456 HydrophobicContact CG1-CG 4.36Å; K453-F456 HydrophobicContact CB-CD2 4.26Å; K453-F456 HydrophobicContact CD-CD2 4.48Å; K453-F456 HydrophobicContact CD-CE2 4.48Å; K453-F456 PolarHBondContact O-N 2.84Å; K453-F456 VanDerWaalsContact O-N 3.15Å; F456-R460 VanDerWaalsContact O-CB 3.28Å; F456-R460 WeakPolarHBondContact O-CB 3.43Å; F456-R460 PolarHBondContact O-N 3.4Å; F456-R460 VanDerWaalsContact O-N 3.13Å
457Y91.2Very high80.7Confident6 Ų659 Ų592%0.02430%0.298CS..Hα-helixtrans-62.8-50.2175.5-176.1-79.5000110.6K172 I231 D232 Y233 K453 P454 R460 L461K172-Y457 WeakPolarHBondContact CD-OH 3.27Å; K172-Y457 WeakPolarHBondContact CG-OH 3.42Å; I231-Y457 HydrophobicContact CB-CD2 4.3Å; I231-Y457 HydrophobicContact CB-CG 4.24Å; I231-Y457 HydrophobicContact CG2-CG 4.12Å; D232-Y457 VanDerWaalsContact C-OH 3.32Å; D232-Y457 VanDerWaalsContact CA-OH 3.26Å; D232-Y457 WeakPolarHBondContact CA-OH 3.48Å; Y233-Y457 HydrophobicContact CD1-CE1 4.15Å; Y233-Y457 AromaticContact CD2-CE1 3.8Å; Y233-Y457 HydrophobicContact CD2-CE1 3.8Å; Y233-Y457 AromaticContact CE1-CD1 3.93Å; Y233-Y457 HydrophobicContact CE1-CD1 3.93Å; Y233-Y457 AromaticContact CE1-CE1 3.98Å; Y233-Y457 HydrophobicContact CE1-CE1 3.98Å; Y233-Y457 AromaticContact CE2-CD1 3.9Å; Y233-Y457 HydrophobicContact CE2-CD1 3.9Å; Y233-Y457 AromaticContact CE2-CE1 3.6Å; Y233-Y457 HydrophobicContact CE2-CE1 3.6Å; Y233-Y457 HydrophobicContact CG-CE1 4.07Å; Y233-Y457 AromaticContact CZ-CD1 3.58Å; Y233-Y457 AromaticContact CZ-CE1 3.7Å; Y233-Y457 PolarHBondContact O-OH 2.91Å; K453-Y457 PolarHBondContact O-N 2.84Å; P454-Y457 PolarHBondContact O-N 3.26Å; Y457-R460 PolarHBondContact O-N 3.06Å; Y457-L461 PolarHBondContact O-N 3.46Å
458G92.5Very high82.3Confident0 Ų055.6 Ų55.60%027%0.269CS..Hα-helixtrans-65.1-45.3-179.600000112.8I222 Y233 P454 R460 L461 L462I222-G458 VanDerWaalsContact CG2-CA 3.49Å; Y233-G458 VanDerWaalsContact OH-CA 3.3Å; Y233-G458 WeakPolarHBondContact OH-CA 3.5Å; P454-G458 PolarHBondContact O-N 3.35Å; G458-R460 VanDerWaalsContact C-N 3.32Å; G458-R460 PolarHBondContact O-N 3.29Å; G458-L461 PolarHBondContact O-N 2.88Å; G458-L462 PolarHBondContact O-N 3.25Å
459R93Very high84.3Confident134 Ų13448.1 Ų48.151%0.50623%0.229SC..Hα-helixtrans-57.3-45.8176.4-174.2-176.5-591476.2112E455 L461 L462 E463E455-R459 WeakPolarHBondContact O-CB 3.28Å; E455-R459 PolarHBondContact O-N 3.27Å; E455-R459 VanDerWaalsContact O-N 3.1Å; R459-L461 VanDerWaalsContact C-N 3.31Å; R459-L461 PolarHBondContact O-N 3.07Å; R459-L462 WeakPolarHBondContact O-CB 3.33Å; R459-L462 PolarHBondContact O-N 3.31Å; R459-L462 VanDerWaalsContact O-N 3.13Å; R459-E463 WeakPolarHBondContact CD-OE1 3.38Å; R459-E463 HydrophobicContact CG-CG 4.19Å; R459-E463 WeakPolarHBondContact CG-OE1 3.27Å; R459-E463 WeakPolarHBondContact O-CG 3.2Å; R459-E463 PolarHBondContact O-N 2.99Å
460R93.4Very high86Confident68 Ų6850.6 Ų50.626%0.25724%0.235SC..Hα-helixtrans-61.6-37.2179.2-171.6-163.468.3-163.3-1.9112.5K172 G173 F456 Y457 G458 F464K172-R460 PolarHBondContact O-NE 3.28Å; K172-R460 PolarHBondContact O-NH2 3.03Å; G173-R460 WeakPolarHBondContact O-CD 3.36Å; G173-R460 WeakPolarHBondContact O-CG 3.4Å; G173-R460 PolarHBondContact O-NE 2.95Å; G173-R460 VanDerWaalsContact O-NE 3.08Å; F456-R460 VanDerWaalsContact O-CB 3.28Å; F456-R460 WeakPolarHBondContact O-CB 3.43Å; F456-R460 PolarHBondContact O-N 3.4Å; F456-R460 VanDerWaalsContact O-N 3.13Å; Y457-R460 PolarHBondContact O-N 3.06Å; G458-R460 VanDerWaalsContact C-N 3.32Å; G458-R460 PolarHBondContact O-N 3.29Å; R460-F464 WeakPolarHBondContact O-CB 3.26Å; R460-F464 PolarHBondContact O-N 3.32Å
461L94.5Very high87.8Confident0 Ų052.7 Ų52.70%024%0.243CC..Hα-helixtrans-66.3-44.7173.2178.562.8000111.2I222 Y233 L235 Y457 G458 R459 F464 V465I222-L461 HydrophobicContact CD1-CB 4.47Å; I222-L461 HydrophobicContact CD1-CD2 4.26Å; I222-L461 HydrophobicContact CD1-CG 4.43Å; Y233-L461 HydrophobicContact CD2-CD2 3.9Å; Y233-L461 HydrophobicContact CE2-CD2 3.69Å; L235-L461 HydrophobicContact CB-CD1 4.35Å; Y457-L461 PolarHBondContact O-N 3.46Å; G458-L461 PolarHBondContact O-N 2.88Å; R459-L461 VanDerWaalsContact C-N 3.31Å; R459-L461 PolarHBondContact O-N 3.07Å; L461-F464 PolarHBondContact O-N 3.31Å; L461-V465 HydrophobicContact CD1-CG2 3.94Å; L461-V465 HydrophobicContact CG-CG2 4.31Å; L461-V465 VanDerWaalsContact O-CG2 3.24Å; L461-V465 WeakPolarHBondContact O-CG2 3.47Å; L461-V465 PolarHBondContact O-N 2.74Å
462L94.8Very high89.6Confident32 Ų3254.5 Ų54.517%0.16825%0.249CC..Hα-helixtrans-60.7-50.7179.3-176.367.5000111.9L215 L218 E219 I222 G458 R459 F464 V465 E466L215-L462 HydrophobicContact CD2-CD1 4.28Å; L218-L462 HydrophobicContact CD2-CD1 4.03Å; L218-L462 HydrophobicContact CG-CD1 4.09Å; E219-L462 HydrophobicContact CG-CD1 3.88Å; E219-L462 HydrophobicContact CG-CD2 3.65Å; E219-L462 HydrophobicContact CG-CG 4.43Å; I222-L462 HydrophobicContact CD1-CB 4.07Å; G458-L462 PolarHBondContact O-N 3.25Å; R459-L462 WeakPolarHBondContact O-CB 3.33Å; R459-L462 PolarHBondContact O-N 3.31Å; R459-L462 VanDerWaalsContact O-N 3.13Å; L462-F464 VanDerWaalsContact C-N 3.27Å; L462-F464 PolarHBondContact O-N 3.49Å; L462-V465 PolarHBondContact O-N 3.15Å; L462-E466 PolarHBondContact O-N 3.2Å
463E93.6Very high90.8Very high93 Ų9355.3 Ų55.344%0.43525%0.249SC..Hα-helixtrans-58.1-38.2177.7-72.2169.1179.900112.1R459 Q467R459-E463 WeakPolarHBondContact CD-OE1 3.38Å; R459-E463 HydrophobicContact CG-CG 4.19Å; R459-E463 WeakPolarHBondContact CG-OE1 3.27Å; R459-E463 WeakPolarHBondContact O-CG 3.2Å; R459-E463 PolarHBondContact O-N 2.99Å; E463-Q467 VanDerWaalsContact O-CG 3.31Å; E463-Q467 WeakPolarHBondContact O-CG 3.38Å; E463-Q467 PolarHBondContact O-N 3.16Å; E463-Q467 PolarHBondContact O-NE2 3.16Å; E463-Q467 VanDerWaalsContact O-NE2 3.11Å
464F92.9Very high91.3Very high22 Ų2252.1 Ų52.110%0.09624%0.235CC..Hα-helixtrans-68.6-46.1175.8-178.9-98.5000111.8L171 D194 L198 R460 L461 L462 E466 Q467 C468L171-F464 HydrophobicContact CB-CE1 4.16Å; L171-F464 HydrophobicContact CD1-CE1 4.12Å; L171-F464 HydrophobicContact CD2-CE1 4.08Å; L171-F464 HydrophobicContact CG-CE1 4.34Å; D194-F464 HydrophobicContact CB-CE1 4.14Å; D194-F464 HydrophobicContact CB-CE2 4.16Å; D194-F464 HydrophobicContact CB-CZ 3.62Å; L198-F464 HydrophobicContact CD1-CE2 4.09Å; L198-F464 HydrophobicContact CD2-CE2 4.25Å; L198-F464 HydrophobicContact CD2-CZ 4.49Å; L198-F464 HydrophobicContact CG-CE2 4.19Å; L198-F464 HydrophobicContact CG-CZ 4.31Å; R460-F464 WeakPolarHBondContact O-CB 3.26Å; R460-F464 PolarHBondContact O-N 3.32Å; L461-F464 PolarHBondContact O-N 3.31Å; L462-F464 VanDerWaalsContact C-N 3.27Å; L462-F464 PolarHBondContact O-N 3.49Å; F464-E466 VanDerWaalsContact C-N 3.33Å; F464-E466 PolarHBondContact O-N 3.17Å; F464-Q467 WeakPolarHBondContact O-CB 3.27Å; F464-Q467 PolarHBondContact O-N 3.11Å; F464-C468 VanDerWaalsContact CE1-SG 3.51Å; F464-C468 PolarHBondContact O-N 3.31Å; F464-C468 VanDerWaalsContact O-N 3.12Å; F464-C468 PolarHBondContact O-SG 3.19Å
465V93.2Very high91.5Very high2 Ų255.3 Ų55.31%0.01225%0.25CC..Hα-helixtrans-66.1-36-179.6173.60000111.6M214 L215 L218 L235 L461 L462 Q467 C468 I469M214-V465 HydrophobicContact CE-CG1 3.75Å; L215-V465 HydrophobicContact CD2-CG1 4.45Å; L218-V465 HydrophobicContact CD2-CB 3.95Å; L218-V465 HydrophobicContact CD2-CG1 3.63Å; L218-V465 HydrophobicContact CD2-CG2 4.22Å; L235-V465 HydrophobicContact CD2-CB 4.5Å; L235-V465 HydrophobicContact CD2-CG1 4Å; L235-V465 HydrophobicContact CD2-CG2 3.6Å; L461-V465 HydrophobicContact CD1-CG2 3.94Å; L461-V465 HydrophobicContact CG-CG2 4.31Å; L461-V465 VanDerWaalsContact O-CG2 3.24Å; L461-V465 WeakPolarHBondContact O-CG2 3.47Å; L461-V465 PolarHBondContact O-N 2.74Å; L462-V465 PolarHBondContact O-N 3.15Å; V465-Q467 VanDerWaalsContact C-N 3.32Å; V465-Q467 PolarHBondContact O-N 2.99Å; V465-C468 WeakPolarHBondContact O-CB 3.26Å; V465-C468 PolarHBondContact O-N 3.32Å; V465-C468 VanDerWaalsContact O-N 3.13Å; V465-I469 HydrophobicContact CG1-CD1 3.85Å; V465-I469 WeakPolarHBondContact O-CD1 3.24Å; V465-I469 WeakPolarHBondContact O-CG1 3.4Å; V465-I469 PolarHBondContact O-N 3.13Å
466E93Very high91.7Very high109 Ų10953.6 Ų53.651%0.50924%0.241SC..Hα-helixtrans-60.4-40.2173.6-174.4177.1-160.900112.1L215 L462 F464 C468 I469L215-E466 HydrophobicContact CD1-CG 4.22Å; L215-E466 HydrophobicContact CD2-CB 4.33Å; L462-E466 PolarHBondContact O-N 3.2Å; F464-E466 VanDerWaalsContact C-N 3.33Å; F464-E466 PolarHBondContact O-N 3.17Å; E466-C468 VanDerWaalsContact C-N 3.3Å; E466-C468 PolarHBondContact O-N 3.23Å; E466-I469 PolarHBondContact O-N 3.18Å
467Q90.5Very high91.9Very high130 Ų13049 Ų4961%0.60722%0.221SC*.Hα-helixtrans-68.4-28.5175-67.5166.240.400112.8E463 F464 V465 I469E463-Q467 VanDerWaalsContact O-CG 3.31Å; E463-Q467 WeakPolarHBondContact O-CG 3.38Å; E463-Q467 PolarHBondContact O-N 3.16Å; E463-Q467 PolarHBondContact O-NE2 3.16Å; E463-Q467 VanDerWaalsContact O-NE2 3.11Å; F464-Q467 WeakPolarHBondContact O-CB 3.27Å; F464-Q467 PolarHBondContact O-N 3.11Å; V465-Q467 VanDerWaalsContact C-N 3.32Å; V465-Q467 PolarHBondContact O-N 2.99Å; Q467-I469 VanDerWaalsContact C-N 3.31Å; Q467-I469 PolarHBondContact O-N 3.09Å
468C90Very high91.9Very high4 Ų452.3 Ų52.33%0.02724%0.237CC..THydrogen-bonded Turntrans-78.2-5.2179.6-67.70000114.7F197 K203 M204 F464 V465 E466F197-C468 HydrophobicContact CD1-CB 4.38Å; F197-C468 HydrophobicContact CE1-CB 3.51Å; F197-C468 WeakPolarHBondContact CE1-SG 3.29Å; F197-C468 HydrophobicContact CZ-CB 3.97Å; K203-C468 CarbonylContact C-O 3.51Å; K203-C468 VanDerWaalsContact CA-O 3.31Å; K203-C468 WeakPolarHBondContact CA-O 3.34Å; M204-C468 PolarHBondContact N-O 2.67Å; F464-C468 VanDerWaalsContact CE1-SG 3.51Å; F464-C468 PolarHBondContact O-N 3.31Å; F464-C468 VanDerWaalsContact O-N 3.12Å; F464-C468 PolarHBondContact O-SG 3.19Å; V465-C468 WeakPolarHBondContact O-CB 3.26Å; V465-C468 PolarHBondContact O-N 3.32Å; V465-C468 VanDerWaalsContact O-N 3.13Å; E466-C468 VanDerWaalsContact C-N 3.3Å; E466-C468 PolarHBondContact O-N 3.23Å
469I90.3Very high91.9Very high1 Ų156.7 Ų56.71%0.00526%0.256CS..BIsolated β-bridgetrans-119.1137.5-175.3-57.9165.5000110.2M204 I206 K211 M214 L215 V465 E466 Q467M204-I469 HydrophobicContact CB-CG1 4.38Å; M204-I469 WeakPolarHBondContact O-CG2 3.45Å; M204-I469 HydrophobicContact SD-CG1 4.34Å; I206-I469 HydrophobicContact CD1-CG2 3.83Å; I206-I469 HydrophobicContact CG1-CG2 3.69Å; K211-I469 HydrophobicContact CB-CG2 4.01Å; K211-I469 HydrophobicContact CD-CB 4.42Å; K211-I469 HydrophobicContact CD-CG2 3.74Å; K211-I469 HydrophobicContact CG-CB 4.47Å; K211-I469 HydrophobicContact CG-CG2 3.71Å; K211-I469 PolarHBondContact NZ-O 2.99Å; M214-I469 HydrophobicContact CE-CD1 3.64Å; M214-I469 HydrophobicContact SD-CD1 3.87Å; L215-I469 HydrophobicContact CD2-CD1 4.3Å; V465-I469 HydrophobicContact CG1-CD1 3.85Å; V465-I469 WeakPolarHBondContact O-CD1 3.24Å; V465-I469 WeakPolarHBondContact O-CG1 3.4Å; V465-I469 PolarHBondContact O-N 3.13Å; E466-I469 PolarHBondContact O-N 3.18Å; Q467-I469 VanDerWaalsContact C-N 3.31Å; Q467-I469 PolarHBondContact O-N 3.09Å
470D83.7Confident91.8Very high85 Ų8549.6 Ų49.646%0.45523%0.234SC..  trans-96.20169.9-137.227.4000111K203 M204 H205 K211K203-D470 HydrophobicContact CB-CB 4.02Å; K203-D470 HydrophobicContact CD-CB 3.64Å; K203-D470 WeakPolarHBondContact CD-OD1 3.43Å; K203-D470 IonicContact NZ-OD1 2.63Å; K203-D470 PolarHBondContact NZ-OD1 3.15Å; M204-D470 PolarHBondContact O-N 2.83Å; H205-D470 IonicContact CE1-OD2 3.74Å; H205-D470 PolarHBondContact CE1-OD2 3.36Å; H205-D470 VanDerWaalsContact CE1-OD2 3.23Å; H205-D470 VanDerWaalsContact ND1-CB 3.33Å; H205-D470 WeakPolarHBondContact ND1-CB 3.35Å; H205-D470 IonicContact ND1-OD2 3.18Å; H205-D470 PolarHBondContact ND1-OD2 2.71Å; H205-D470 VanDerWaalsContact ND1-OD2 3.14Å; K211-D470 VanDerWaalsContact CD-OXT 3.25Å; K211-D470 WeakPolarHBondContact CD-OXT 3.24Å; K211-D470 PolarHBondContact NZ-OXT 3.09Å

Retrieved 470 of 470 residues in 206.1 ms (Link to these results)

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