A0A060VCX2_HUMAN Loading...

MHC class I antigen

AlphaFold DB , UniProt , Accession A0A060VCX2, Species HUMAN (Homo sapiens, Human), Gene HLA-A, Length 339 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
1S93.3Very high97.9Very high96 Ų9636.9 Ų36.967%0.67120%0.198SC*.  0153.60-59.40000107.7V102S1-V102 WeakPolarHBondContact CA-O 3.37Å; S1-V102 WeakPolarHBondContact CB-O 3.35Å
2H96.9Very high97.8Very high44 Ų4435.3 Ų35.320%0.20419%0.192CC..EExtended strand (participates in β ladder)trans-136.5161.4-177.6-65.4-76.9000110.9D28 D101 V102 L167 L171H2-D28 VanDerWaalsContact CA-OD1 3.24Å; H2-D28 WeakPolarHBondContact CA-OD1 3.44Å; H2-D28 IonicContact CE1-OD2 3.05Å; H2-D28 IonicContact CG-OD2 2.88Å; H2-D28 IonicContact ND1-OD1 3.09Å; H2-D28 IonicContact ND1-OD2 3.03Å; H2-D28 PolarHBondContact ND1-OD2 3.36Å; H2-D101 CarbonylContact O-C 3.59Å; H2-D101 WeakPolarHBondContact O-CA 3.17Å; H2-V102 HydrophobicContact CB-CG2 4.03Å; H2-V102 PolarHBondContact N-O 3.46Å; H2-V102 PolarHBondContact O-N 3.35Å; H2-L167 HydrophobicContact CB-CD1 4.38Å; H2-L167 HydrophobicContact CB-CD2 4.48Å; H2-L171 HydrophobicContact CB-CD1 3.68Å; H2-L171 HydrophobicContact CB-CD2 4.03Å; H2-L171 HydrophobicContact CB-CG 4.43Å
3S97.8Very high97.6Very high11 Ų1137.4 Ų37.48%0.07720%0.195CC..EExtended strand (participates in β ladder)trans-138.4150179.562.80000111.9R5 V27 D28 C100 D101S3-R5 PolarHBondContact OG-NH1 3.41Å; S3-V27 CarbonylContact O-C 3.55Å; S3-V27 WeakPolarHBondContact O-CA 3.44Å; S3-D28 PolarHBondContact N-OD1 2.94Å; S3-D28 PolarHBondContact O-N 3.38Å; S3-D28 PolarHBondContact OG-OD1 3.49Å; S3-C100 CarbonylContact C-O 3.55Å; S3-C100 WeakPolarHBondContact CA-O 3.47Å; S3-D101 WeakPolarHBondContact CB-OD1 3.44Å
4M98.5Very high97.2Very high3 Ų338.4 Ų38.42%0.01521%0.206CC..EExtended strand (participates in β ladder)trans-123.6125.1167.8-174.3170.163.100108.6Y6 Y26 V27 F32 G99 C100 C163 L167 Y170M4-Y6 HydrophobicContact CE-CE2 4.15Å; M4-Y6 HydrophobicContact CG-CE2 4.13Å; M4-Y6 HydrophobicContact SD-CE2 4.09Å; M4-Y26 CarbonylContact C-O 3.52Å; M4-Y26 WeakPolarHBondContact CA-O 3.46Å; M4-V27 HydrophobicContact CG-CG2 4.3Å; M4-F32 HydrophobicContact CG-CE1 4.33Å; M4-F32 HydrophobicContact CG-CZ 4.47Å; M4-F32 HydrophobicContact SD-CZ 4.15Å; M4-G99 CarbonylContact O-C 3.58Å; M4-G99 WeakPolarHBondContact O-CA 3.17Å; M4-C100 PolarHBondContact N-O 3.11Å; M4-C100 PolarHBondContact O-N 2.96Å; M4-C163 HydrophobicContact CE-CB 4.18Å; M4-C163 WeakPolarHBondContact CE-O 3.44Å; M4-C163 VanDerWaalsContact CE-SG 3.54Å; M4-L167 HydrophobicContact CB-CB 4.06Å; M4-L167 HydrophobicContact CB-CD1 4.05Å; M4-L167 HydrophobicContact CB-CD2 4.17Å; M4-L167 HydrophobicContact CB-CG 4.31Å; M4-L167 HydrophobicContact CE-CB 4.43Å; M4-Y170 HydrophobicContact SD-CD2 3.7Å; M4-Y170 HydrophobicContact SD-CE2 3.63Å
5R98.4Very high96.6Very high70 Ų7041.8 Ų41.826%0.26425%0.253SS..EExtended strand (participates in β ladder)trans-132.9137.3-178.5-59.5-162.8-17890.89.2111.7S3 F7 G25 Y26 Y98 D101S3-R5 PolarHBondContact OG-NH1 3.41Å; R5-F7 HydrophobicContact CB-CD2 4.48Å; R5-F7 HydrophobicContact CB-CE2 3.67Å; R5-F7 HydrophobicContact CB-CZ 4.02Å; R5-G25 CarbonylContact O-C 3.55Å; R5-G25 WeakPolarHBondContact O-CA 3.44Å; R5-Y26 PolarHBondContact N-O 2.96Å; R5-Y26 PolarHBondContact O-N 2.92Å; R5-Y98 WeakPolarHBondContact CA-O 3.22Å; R5-D101 IonicContact CZ-OD1 3.06Å; R5-D101 IonicContact NH2-OD1 2.68Å; R5-D101 PolarHBondContact NH2-OD1 3.24Å; R5-D101 IonicContact NH2-OD2 2.99Å
6Y98.6Very high96.3Very high8 Ų852.6 Ų52.63%0.03129%0.288CS..EExtended strand (participates in β ladder)trans-112.4137.6170.9-69-89.2000109.6M4 F8 V24 F32 V33 M97 Y98M4-Y6 HydrophobicContact CE-CE2 4.15Å; M4-Y6 HydrophobicContact CG-CE2 4.13Å; M4-Y6 HydrophobicContact SD-CE2 4.09Å; Y6-F8 HydrophobicContact CD1-CE1 4.41Å; Y6-V24 CarbonylContact C-O 3.58Å; Y6-V24 WeakPolarHBondContact CA-O 3.3Å; Y6-F32 AromaticContact CE1-CZ 3.99Å; Y6-F32 HydrophobicContact CE1-CZ 3.99Å; Y6-F32 AromaticContact CZ-CZ 3.73Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.45Å; Y6-V33 HydrophobicContact CE1-CG2 3.92Å; Y6-M97 WeakPolarHBondContact O-CA 3.47Å; Y6-Y98 HydrophobicContact CD2-CD2 4.38Å; Y6-Y98 AromaticContact CD2-CE2 3.6Å; Y6-Y98 HydrophobicContact CD2-CE2 3.6Å; Y6-Y98 AromaticContact CD2-CZ 3.86Å; Y6-Y98 HydrophobicContact CE2-CE2 4.4Å; Y6-Y98 HydrophobicContact CG-CE1 4.48Å; Y6-Y98 HydrophobicContact CG-CE2 4.05Å; Y6-Y98 AromaticContact CG-CZ 3.82Å; Y6-Y98 PolarHBondContact N-O 3.3Å; Y6-Y98 PolarHBondContact O-N 2.6Å
7F98.8Very high96Very high82 Ų8253.1 Ų53.136%0.3631%0.307SS..EExtended strand (participates in β ladder)trans-124.5121.4177.2-57.8-96.3000109.1R5 A23 V24 Y26 I96 M97R5-F7 HydrophobicContact CB-CD2 4.48Å; R5-F7 HydrophobicContact CB-CE2 3.67Å; R5-F7 HydrophobicContact CB-CZ 4.02Å; F7-A23 WeakPolarHBondContact O-CA 3.31Å; F7-V24 HydrophobicContact CB-CG2 3.82Å; F7-V24 HydrophobicContact CD2-CG2 4.34Å; F7-V24 PolarHBondContact N-O 2.97Å; F7-V24 PolarHBondContact O-N 3.42Å; F7-Y26 HydrophobicContact CD2-CD2 4.17Å; F7-Y26 HydrophobicContact CE2-CD2 4.23Å; F7-I96 CarbonylContact C-O 3.59Å; F7-I96 VanDerWaalsContact CA-O 3.29Å; F7-I96 WeakPolarHBondContact CA-O 3.44Å; F7-M97 HydrophobicContact CD1-CB 3.89Å; F7-M97 HydrophobicContact CD1-CG 3.69Å; F7-M97 HydrophobicContact CE1-CB 4Å; F7-M97 HydrophobicContact CE1-CG 3.35Å; F7-M97 HydrophobicContact CZ-CG 3.95Å
8F98.6Very high95.8Very high1 Ų155.2 Ų55.20%0.00431%0.314CS..EExtended strand (participates in β ladder)trans-111143.5174.9-51.9-18.8000109.6Y6 F21 I22 A23 M66 H69 Q95 I96 Y98Y6-F8 HydrophobicContact CD1-CE1 4.41Å; F8-F21 HydrophobicContact CB-CE2 3.89Å; F8-F21 HydrophobicContact CB-CZ 4.07Å; F8-F21 HydrophobicContact CD1-CZ 4.29Å; F8-F21 HydrophobicContact CD2-CE2 4.19Å; F8-F21 AromaticContact CD2-CZ 3.99Å; F8-F21 HydrophobicContact CD2-CZ 3.99Å; F8-F21 HydrophobicContact CE2-CZ 4.48Å; F8-F21 HydrophobicContact CG-CE2 4.14Å; F8-F21 AromaticContact CG-CZ 3.88Å; F8-F21 HydrophobicContact CG-CZ 3.88Å; F8-I22 CarbonylContact C-O 3.58Å; F8-I22 WeakPolarHBondContact CA-O 3.48Å; F8-A23 HydrophobicContact CD1-CB 3.29Å; F8-A23 HydrophobicContact CE1-CB 3.52Å; F8-A23 HydrophobicContact CG-CB 4.19Å; F8-M66 HydrophobicContact CE1-CE 4.28Å; F8-M66 HydrophobicContact CE1-SD 3.82Å; F8-M66 HydrophobicContact CE2-CE 4.43Å; F8-M66 HydrophobicContact CE2-SD 4.49Å; F8-M66 HydrophobicContact CZ-CE 3.68Å; F8-M66 HydrophobicContact CZ-SD 3.73Å; F8-H69 HydrophobicContact CE2-CB 4.33Å; F8-H69 AromaticContact CE2-CG 3.84Å; F8-H69 AromaticContact CE2-ND1 3.91Å; F8-Q95 WeakPolarHBondContact O-CA 3.3Å; F8-I96 HydrophobicContact CB-CB 4.21Å; F8-I96 PolarHBondContact N-O 3.44Å; F8-I96 PolarHBondContact O-N 2.86Å; F8-Y98 HydrophobicContact CD2-CE1 4.3Å; F8-Y98 HydrophobicContact CE1-CE1 4.09Å; F8-Y98 AromaticContact CE2-CE1 3.58Å; F8-Y98 HydrophobicContact CE2-CE1 3.58Å; F8-Y98 AromaticContact CZ-CE1 3.46Å; F8-Y98 HydrophobicContact CZ-CE1 3.46Å; F8-Y98 VanDerWaalsContact CZ-CE1 3.46Å; F8-Y98 AromaticContact CZ-CZ 3.78Å; F8-Y98 WeakPolarHBondContact CZ-OH 3.32Å
9T98.8Very high95.9Very high44 Ų4453.6 Ų53.627%0.2731%0.306SS..EExtended strand (participates in β ladder)trans-138.2123.8175.8-57.30000109.2V11 F21 I22 T93 I94 Q95T9-V11 HydrophobicContact CG2-CG2 4.06Å; T9-F21 WeakPolarHBondContact O-CA 3.32Å; T9-I22 PolarHBondContact N-O 2.91Å; T9-I22 PolarHBondContact O-N 3.34Å; T9-T93 HydrophobicContact CG2-CG2 3.94Å; T9-I94 WeakPolarHBondContact CA-O 3.36Å; T9-Q95 HydrophobicContact CG2-CG 4.1Å
10S98.6Very high96Very high2 Ų255.3 Ų55.31%0.01431%0.307CS..EExtended strand (participates in β ladder)trans-120.4117.5-178.8-66.40000109.2R20 F21 D73 T93 I94S10-R20 CarbonylContact C-O 3.58Å; S10-R20 VanDerWaalsContact CA-O 3.27Å; S10-R20 WeakPolarHBondContact CA-O 3.42Å; S10-F21 VanDerWaalsContact OG-CD2 3.23Å; S10-F21 WeakPolarHBondContact OG-CD2 3.43Å; S10-D73 WeakPolarHBondContact OG-CB 3.37Å; S10-D73 PolarHBondContact OG-OD2 3.36Å; S10-T93 CarbonylContact O-C 3.53Å; S10-T93 VanDerWaalsContact O-CA 3.29Å; S10-T93 WeakPolarHBondContact O-CA 3.47Å; S10-I94 PolarHBondContact N-O 2.62Å; S10-I94 PolarHBondContact O-N 2.85Å
11V98.3Very high96.1Very high45 Ų4552.7 Ų52.727%0.27329%0.293SS..EExtended strand (participates in β ladder)trans-116.5115.8-176.9-1730000109.1T9 P19 R20 H92 T93T9-V11 HydrophobicContact CG2-CG2 4.06Å; V11-P19 CarbonylContact O-C 3.57Å; V11-P19 WeakPolarHBondContact O-CA 3.29Å; V11-P19 WeakPolarHBondContact O-CB 3.29Å; V11-R20 PolarHBondContact N-O 2.91Å; V11-R20 PolarHBondContact O-N 3.44Å; V11-H92 WeakPolarHBondContact CA-O 3.4Å; V11-T93 HydrophobicContact CG2-CG2 4.13Å
12S97.3Very high96.3Very high17 Ų1750.1 Ų50.112%0.11927%0.271CS..  trans-67.2148.2173730000110.6S91 H92S12-S91 PolarHBondContact O-OG 2.94Å; S12-H92 PolarHBondContact N-O 3.32Å; S12-H92 PolarHBondContact OG-N 2.93Å; S12-H92 PolarHBondContact OG-O 3.43Å
13R95.4Very high96.4Very high63 Ų6348.1 Ų48.124%0.23826%0.262CS..  trans-135.971.8-176.3-61.9-177.2-74.5-164.7-9.5110.7G15 R16 E18 D38R13-G15 PolarHBondContact O-N 3.46Å; R13-R16 HydrophobicContact CB-CB 4.1Å; R13-R16 PolarHBondContact O-N 2.99Å; R13-E18 PolarHBondContact NE-O 3.26Å; R13-E18 PolarHBondContact NH2-O 3.15Å; R13-D38 IonicContact CZ-OD1 2.8Å; R13-D38 IonicContact CZ-OD2 3.6Å; R13-D38 IonicContact NH1-OD1 3.69Å; R13-D38 PolarHBondContact NH1-OD1 3.49Å; R13-D38 IonicContact NH1-OD2 2.83Å; R13-D38 PolarHBondContact NH1-OD2 3.48Å; R13-D38 IonicContact NH2-OD1 3.58Å; R13-D38 PolarHBondContact NH2-OD1 3.08Å; R13-D38 IonicContact NH2-OD2 3.67Å
14P90.9Very high96.5Very high52 Ų5248.7 Ų48.734%0.33827%0.265SS..THydrogen-bonded Turntrans-50.3129.1-178.1-25.534000111.7R16 E88 G90P14-R16 PolarHBondContact O-N 2.75Å; P14-E88 WeakPolarHBondContact CB-O 3.19Å; P14-E88 VanDerWaalsContact CG-O 3.29Å; P14-E88 WeakPolarHBondContact CG-O 3.42Å; P14-G90 WeakPolarHBondContact CG-O 3.31Å
15G89.1Confident96.5Very high89 Ų8948.5 Ų48.592%0.91826%0.264SS*.THydrogen-bonded Turntrans70.63.1-178.600000116.2R13R13-G15 PolarHBondContact O-N 3.46Å
16R91.4Very high96.5Very high215 Ų21548.6 Ų48.681%0.81127%0.265SS*.SBendtrans-125.723.5-178.1-58.9-177.3-177.9-175.91113.5R13 P14R13-R16 HydrophobicContact CB-CB 4.1Å; R13-R16 PolarHBondContact O-N 2.99Å; P14-R16 PolarHBondContact O-N 2.75Å
17G90.7Very high96.4Very high60 Ų6048.2 Ų48.262%0.61926%0.263SS*.SBendtrans95.2-156177.300000113.7
18E93.6Very high96.3Very high92 Ų9245.7 Ų45.743%0.4325%0.253SS..SBendtrans-69.8154.4-176.3-65.3-60.9166.100112.7R13 R20 R74R13-E18 PolarHBondContact NE-O 3.26Å; R13-E18 PolarHBondContact NH2-O 3.15Å; E18-R20 PolarHBondContact O-N 3Å; E18-R74 IonicContact OE1-CZ 3.74Å; E18-R74 IonicContact OE1-NH1 2.73Å; E18-R74 PolarHBondContact OE1-NH1 3.03Å; E18-R74 IonicContact OE1-NH2 3.52Å; E18-R74 PolarHBondContact OE1-NH2 2.86Å; E18-R74 WeakPolarHBondContact OE2-CD 3.39Å; E18-R74 IonicContact OE2-CZ 3.13Å; E18-R74 IonicContact OE2-NE 3.56Å; E18-R74 PolarHBondContact OE2-NE 3.31Å; E18-R74 IonicContact OE2-NH1 3.45Å; E18-R74 PolarHBondContact OE2-NH1 3.2Å; E18-R74 IonicContact OE2-NH2 2.73Å; E18-R74 PolarHBondContact OE2-NH2 3.23Å
19P96.4Very high96.1Very high24 Ų2448.7 Ų48.716%0.15627%0.27CS..PPolyproline II helixtrans-53.5138.8170.9-25.535.3000111.9V11 R74 L77V11-P19 CarbonylContact O-C 3.57Å; V11-P19 WeakPolarHBondContact O-CA 3.29Å; V11-P19 WeakPolarHBondContact O-CB 3.29Å; P19-R74 HydrophobicContact CG-CB 4.36Å; P19-R74 HydrophobicContact CG-CG 4.15Å; P19-L77 HydrophobicContact CB-CD1 3.56Å; P19-L77 HydrophobicContact CG-CD1 3.7Å
20R97.9Very high96Very high88 Ų8847.6 Ų47.633%0.33226%0.263SS..EExtended strand (participates in β ladder)trans-78.6128.1172.3-167.3174.6178.9-178.4-2.1108.7S10 V11 E18 I22 D36 D38S10-R20 CarbonylContact C-O 3.58Å; S10-R20 VanDerWaalsContact CA-O 3.27Å; S10-R20 WeakPolarHBondContact CA-O 3.42Å; V11-R20 PolarHBondContact N-O 2.91Å; V11-R20 PolarHBondContact O-N 3.44Å; E18-R20 PolarHBondContact O-N 3Å; R20-I22 HydrophobicContact CG-CG1 4.27Å; R20-D36 IonicContact CZ-OD1 3.88Å; R20-D36 IonicContact CZ-OD2 3.54Å; R20-D36 IonicContact NE-OD1 3.93Å; R20-D36 PolarHBondContact NE-OD1 3.31Å; R20-D36 VanDerWaalsContact NE-OD1 3.13Å; R20-D36 IonicContact NE-OD2 3.56Å; R20-D36 IonicContact NH2-OD1 3.42Å; R20-D36 IonicContact NH2-OD2 3.57Å; R20-D36 PolarHBondContact NH2-OD2 3.48Å; R20-D38 VanDerWaalsContact CD-OD2 3.26Å; R20-D38 WeakPolarHBondContact CD-OD2 3.49Å; R20-D38 IonicContact NE-OD2 2.84Å; R20-D38 PolarHBondContact NE-OD2 2.97Å
21F98.6Very high95.9Very high1 Ų149.9 Ų49.90%0.00427%0.274CS..EExtended strand (participates in β ladder)trans-112.6124.2173.5176.3-90.2000109.7F8 T9 S10 A23 F35 S37 M66 H69 S70F8-F21 HydrophobicContact CB-CE2 3.89Å; F8-F21 HydrophobicContact CB-CZ 4.07Å; F8-F21 HydrophobicContact CD1-CZ 4.29Å; F8-F21 HydrophobicContact CD2-CE2 4.19Å; F8-F21 AromaticContact CD2-CZ 3.99Å; F8-F21 HydrophobicContact CD2-CZ 3.99Å; F8-F21 HydrophobicContact CE2-CZ 4.48Å; F8-F21 HydrophobicContact CG-CE2 4.14Å; F8-F21 AromaticContact CG-CZ 3.88Å; F8-F21 HydrophobicContact CG-CZ 3.88Å; T9-F21 WeakPolarHBondContact O-CA 3.32Å; S10-F21 VanDerWaalsContact OG-CD2 3.23Å; S10-F21 WeakPolarHBondContact OG-CD2 3.43Å; F21-A23 HydrophobicContact CE1-CB 3.67Å; F21-A23 HydrophobicContact CZ-CB 3.89Å; F21-F35 AromaticContact CD1-CD1 3.65Å; F21-F35 HydrophobicContact CD1-CD1 3.65Å; F21-F35 AromaticContact CD1-CE1 3.82Å; F21-F35 HydrophobicContact CD1-CE1 3.82Å; F21-F35 AromaticContact CE1-CD1 3.88Å; F21-F35 HydrophobicContact CE1-CD1 3.88Å; F21-F35 HydrophobicContact CE1-CE1 4.31Å; F21-S37 PolarHBondContact N-OG 3.03Å; F21-S37 PolarHBondContact O-N 3.49Å; F21-S37 PolarHBondContact O-OG 3.45Å; F21-M66 HydrophobicContact CE1-CB 4.32Å; F21-M66 HydrophobicContact CE1-SD 4.28Å; F21-M66 HydrophobicContact CZ-SD 4.36Å; F21-H69 HydrophobicContact CE2-CB 4.27Å; F21-H69 HydrophobicContact CZ-CB 4Å; F21-S70 WeakPolarHBondContact CB-OG 3.22Å
22I98.7Very high95.9Very high42 Ų4247.8 Ų47.822%0.21526%0.261CS..EExtended strand (participates in β ladder)trans-121.8131.4173.2-57.9174.3000107.8F8 T9 R20 V24 F35F8-I22 CarbonylContact C-O 3.58Å; F8-I22 WeakPolarHBondContact CA-O 3.48Å; T9-I22 PolarHBondContact N-O 2.91Å; T9-I22 PolarHBondContact O-N 3.34Å; R20-I22 HydrophobicContact CG-CG1 4.27Å; I22-V24 HydrophobicContact CG2-CG1 4.37Å; I22-F35 WeakPolarHBondContact CA-O 3.28Å
23A98.6Very high96Very high2 Ų247 Ų472%0.01726%0.255CS..EExtended strand (participates in β ladder)trans-123.7138.8170.800000110.3F7 F8 F21 R34 F35 M66F7-A23 WeakPolarHBondContact O-CA 3.31Å; F8-A23 HydrophobicContact CD1-CB 3.29Å; F8-A23 HydrophobicContact CE1-CB 3.52Å; F8-A23 HydrophobicContact CG-CB 4.19Å; F21-A23 HydrophobicContact CE1-CB 3.67Å; F21-A23 HydrophobicContact CZ-CB 3.89Å; A23-R34 CarbonylContact O-C 3.56Å; A23-R34 VanDerWaalsContact O-CA 3.31Å; A23-R34 WeakPolarHBondContact O-CA 3.48Å; A23-F35 HydrophobicContact CB-CB 4.24Å; A23-F35 PolarHBondContact N-O 2.97Å; A23-F35 PolarHBondContact O-N 3.49Å; A23-M66 HydrophobicContact CB-SD 3.58Å; A23-M66 VanDerWaalsContact CB-SD 3.58Å
24V98.8Very high96.1Very high22 Ų2247.1 Ų47.113%0.13326%0.256CS..EExtended strand (participates in β ladder)trans-134.1143.4174.5-62.70000109.9Y6 F7 I22 Y26 Q31 V33 R34Y6-V24 CarbonylContact C-O 3.58Å; Y6-V24 WeakPolarHBondContact CA-O 3.3Å; F7-V24 HydrophobicContact CB-CG2 3.82Å; F7-V24 HydrophobicContact CD2-CG2 4.34Å; F7-V24 PolarHBondContact N-O 2.97Å; F7-V24 PolarHBondContact O-N 3.42Å; I22-V24 HydrophobicContact CG2-CG1 4.37Å; V24-Y26 HydrophobicContact CB-CE2 4.04Å; V24-Y26 HydrophobicContact CG2-CD2 4.35Å; V24-Y26 HydrophobicContact CG2-CE2 3.77Å; V24-Q31 VanDerWaalsContact CG1-NE2 3.27Å; V24-V33 WeakPolarHBondContact CA-O 3.28Å; V24-R34 HydrophobicContact CG1-CG 4.22Å
25G98.5Very high96.5Very high0 Ų044.8 Ų44.80%024%0.24CC..EExtended strand (participates in β ladder)trans-120.7138.2175.900000110.8R5 Q31 F32 V33R5-G25 CarbonylContact O-C 3.55Å; R5-G25 WeakPolarHBondContact O-CA 3.44Å; G25-Q31 WeakPolarHBondContact O-CA 3.35Å; G25-Q31 WeakPolarHBondContact O-CG 3.45Å; G25-F32 WeakPolarHBondContact O-CD1 3.33Å; G25-F32 PolarHBondContact O-N 3.34Å; G25-V33 PolarHBondContact N-O 3Å; G25-V33 PolarHBondContact O-N 3.46Å
26Y98.4Very high96.9Very high72 Ų7241.5 Ų41.528%0.28220%0.201SC..EExtended strand (participates in β ladder)trans-125.1140.5178.2-73.9-101.8000110.5M4 R5 F7 V24 T30 Q31M4-Y26 CarbonylContact C-O 3.52Å; M4-Y26 WeakPolarHBondContact CA-O 3.46Å; R5-Y26 PolarHBondContact N-O 2.96Å; R5-Y26 PolarHBondContact O-N 2.92Å; F7-Y26 HydrophobicContact CD2-CD2 4.17Å; F7-Y26 HydrophobicContact CE2-CD2 4.23Å; V24-Y26 HydrophobicContact CB-CE2 4.04Å; V24-Y26 HydrophobicContact CG2-CD2 4.35Å; V24-Y26 HydrophobicContact CG2-CE2 3.77Å; Y26-T30 WeakPolarHBondContact CA-O 3.27Å; Y26-T30 VanDerWaalsContact CD1-C 3.49Å; Y26-Q31 HydrophobicContact CD1-CB 3.97Å; Y26-Q31 VanDerWaalsContact CD1-N 3.31Å; Y26-Q31 HydrophobicContact CD2-CG 4.42Å; Y26-Q31 HydrophobicContact CE1-CB 3.49Å; Y26-Q31 VanDerWaalsContact CE1-CB 3.49Å; Y26-Q31 HydrophobicContact CE1-CG 4.19Å; Y26-Q31 HydrophobicContact CE2-CB 4.18Å; Y26-Q31 HydrophobicContact CE2-CG 3.94Å; Y26-Q31 HydrophobicContact CG-CB 4.49Å
27V98.1Very high97.2Very high0 Ų032 Ų320%017%0.168CC..EExtended strand (participates in β ladder)trans-107.8119.1157.2176.70000106.1S3 M4 D29 T30 F32 W50 L167 Y170 L171 L178S3-V27 CarbonylContact O-C 3.55Å; S3-V27 WeakPolarHBondContact O-CA 3.44Å; M4-V27 HydrophobicContact CG-CG2 4.3Å; V27-D29 PolarHBondContact O-N 3.3Å; V27-T30 PolarHBondContact N-O 3.46Å; V27-T30 PolarHBondContact O-N 2.9Å; V27-F32 HydrophobicContact CG2-CD1 3.97Å; V27-F32 HydrophobicContact CG2-CE1 4Å; V27-W50 HydrophobicContact CB-CH2 4.39Å; V27-W50 HydrophobicContact CG2-CH2 3.92Å; V27-L167 HydrophobicContact CG1-CD1 3.57Å; V27-L167 HydrophobicContact CG2-CD1 4.26Å; V27-Y170 HydrophobicContact CG2-CD2 4.11Å; V27-L171 HydrophobicContact CG1-CD2 4.1Å; V27-L178 HydrophobicContact CB-CD1 4.28Å; V27-L178 HydrophobicContact CB-CD2 4.13Å; V27-L178 HydrophobicContact CG1-CD1 3.88Å; V27-L178 HydrophobicContact CG1-CD2 4.07Å
28D96Very high97.5Very high28 Ų2832.8 Ų32.815%0.1516%0.158CC..THydrogen-bonded Turntrans48.6-119.4-166-55.2-41.3000110.9H2 S3H2-D28 VanDerWaalsContact CA-OD1 3.24Å; H2-D28 WeakPolarHBondContact CA-OD1 3.44Å; H2-D28 IonicContact CE1-OD2 3.05Å; H2-D28 IonicContact CG-OD2 2.88Å; H2-D28 IonicContact ND1-OD1 3.09Å; H2-D28 IonicContact ND1-OD2 3.03Å; H2-D28 PolarHBondContact ND1-OD2 3.36Å; S3-D28 PolarHBondContact N-OD1 2.94Å; S3-D28 PolarHBondContact O-N 3.38Å; S3-D28 PolarHBondContact OG-OD1 3.49Å
29D94.7Very high97.7Very high65 Ų6529.8 Ų29.835%0.34815%0.149SC..THydrogen-bonded Turntrans-96.86.9-179.7-52.6-53.8000113.1V27 A210 F240V27-D29 PolarHBondContact O-N 3.3Å; D29-A210 HydrophobicContact CB-CB 4.15Å; D29-A210 VanDerWaalsContact OD2-CB 3.31Å; D29-A210 WeakPolarHBondContact OD2-CB 3.22Å; D29-A210 PolarHBondContact OD2-N 3.25Å; D29-F240 HydrophobicContact CB-CE2 3.84Å; D29-F240 HydrophobicContact CB-CZ 3.55Å
30T95.9Very high97.6Very high21 Ų2134.1 Ų34.113%0.12919%0.187CC..EExtended strand (participates in β ladder)trans-105.2115.8-175.9-59.60000111.5Y26 V27 F32 L178 Y208Y26-T30 WeakPolarHBondContact CA-O 3.27Å; Y26-T30 VanDerWaalsContact CD1-C 3.49Å; V27-T30 PolarHBondContact N-O 3.46Å; V27-T30 PolarHBondContact O-N 2.9Å; T30-F32 PolarHBondContact O-N 2.67Å; T30-L178 HydrophobicContact CG2-CD2 4.15Å; T30-Y208 PolarHBondContact OG1-OH 3.22Å
31Q97.1Very high97.4Very high50 Ų5032.4 Ų32.423%0.23419%0.189CC..EExtended strand (participates in β ladder)trans-68.5130.8173.4-166.3-179.71.700110.3V24 G25 Y26 V33 R47V24-Q31 VanDerWaalsContact CG1-NE2 3.27Å; G25-Q31 WeakPolarHBondContact O-CA 3.35Å; G25-Q31 WeakPolarHBondContact O-CG 3.45Å; Y26-Q31 HydrophobicContact CD1-CB 3.97Å; Y26-Q31 VanDerWaalsContact CD1-N 3.31Å; Y26-Q31 HydrophobicContact CD2-CG 4.42Å; Y26-Q31 HydrophobicContact CE1-CB 3.49Å; Y26-Q31 VanDerWaalsContact CE1-CB 3.49Å; Y26-Q31 HydrophobicContact CE1-CG 4.19Å; Y26-Q31 HydrophobicContact CE2-CB 4.18Å; Y26-Q31 HydrophobicContact CE2-CG 3.94Å; Y26-Q31 HydrophobicContact CG-CB 4.49Å; Q31-V33 PolarHBondContact NE2-O 3Å; Q31-R47 HydrophobicContact CB-CB 4.5Å; Q31-R47 HydrophobicContact CG-CB 4.13Å; Q31-R47 HydrophobicContact CG-CG 4.35Å
32F97.9Very high97.3Very high0 Ų036.6 Ų36.60%021%0.208CC..EExtended strand (participates in β ladder)trans-121-23.2-179.675.3-82.8000114.5M4 Y6 G25 V27 T30 R47 A48 W50 I51 Y170M4-F32 HydrophobicContact CG-CE1 4.33Å; M4-F32 HydrophobicContact CG-CZ 4.47Å; M4-F32 HydrophobicContact SD-CZ 4.15Å; Y6-F32 AromaticContact CE1-CZ 3.99Å; Y6-F32 HydrophobicContact CE1-CZ 3.99Å; Y6-F32 AromaticContact CZ-CZ 3.73Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.45Å; G25-F32 WeakPolarHBondContact O-CD1 3.33Å; G25-F32 PolarHBondContact O-N 3.34Å; V27-F32 HydrophobicContact CG2-CD1 3.97Å; V27-F32 HydrophobicContact CG2-CE1 4Å; T30-F32 PolarHBondContact O-N 2.67Å; F32-R47 PolarHBondContact O-N 3.45Å; F32-A48 HydrophobicContact CB-CB 4.22Å; F32-W50 HydrophobicContact CB-CH2 3.1Å; F32-W50 HydrophobicContact CB-CZ2 3.37Å; F32-W50 HydrophobicContact CB-CZ3 3.92Å; F32-W50 HydrophobicContact CD1-CH2 4.12Å; F32-W50 AromaticContact CD2-CH2 3.87Å; F32-W50 HydrophobicContact CD2-CH2 3.87Å; F32-W50 HydrophobicContact CD2-CZ3 4.11Å; F32-W50 AromaticContact CG-CH2 3.47Å; F32-W50 HydrophobicContact CG-CH2 3.47Å; F32-W50 VanDerWaalsContact CG-CH2 3.47Å; F32-W50 HydrophobicContact CG-CZ2 4.2Å; F32-W50 HydrophobicContact CG-CZ3 4.17Å; F32-I51 HydrophobicContact CD2-CB 4.42Å; F32-I51 HydrophobicContact CD2-CD1 3.92Å; F32-I51 HydrophobicContact CD2-CG1 3.99Å; F32-I51 HydrophobicContact CE2-CD1 4.27Å; F32-I51 VanDerWaalsContact O-CG2 3.26Å; F32-I51 WeakPolarHBondContact O-CG2 3.28Å; F32-Y170 HydrophobicContact CE2-CD2 4.13Å; F32-Y170 AromaticContact CE2-CE2 3.66Å; F32-Y170 HydrophobicContact CE2-CE2 3.66Å; F32-Y170 HydrophobicContact CZ-CD2 4.24Å; F32-Y170 AromaticContact CZ-CE2 3.88Å; F32-Y170 HydrophobicContact CZ-CE2 3.88Å
33V98.4Very high97.2Very high1 Ų140.1 Ų40.11%0.00622%0.222CC..EExtended strand (participates in β ladder)trans-140153.8176.5-72.40000112.6Y6 V24 G25 Q31 M44 E45 I51 W59Y6-V33 HydrophobicContact CE1-CG2 3.92Å; V24-V33 WeakPolarHBondContact CA-O 3.28Å; G25-V33 PolarHBondContact N-O 3Å; G25-V33 PolarHBondContact O-N 3.46Å; Q31-V33 PolarHBondContact NE2-O 3Å; V33-M44 HydrophobicContact CB-CG 4.17Å; V33-M44 HydrophobicContact CB-SD 3.73Å; V33-M44 HydrophobicContact CG1-CG 4.2Å; V33-M44 HydrophobicContact CG1-SD 4.4Å; V33-M44 HydrophobicContact CG2-CE 4.4Å; V33-M44 HydrophobicContact CG2-SD 4.18Å; V33-E45 WeakPolarHBondContact CA-O 3.35Å; V33-I51 HydrophobicContact CG1-CG1 4.36Å; V33-W59 HydrophobicContact CG1-CH2 4.11Å; V33-W59 HydrophobicContact CG1-CZ3 3.91Å
34R98.4Very high97.2Very high65 Ų6540.4 Ų40.425%0.24522%0.223CC..EExtended strand (participates in β ladder)trans-144.9142.4172.6-179.8172.917198.85.5111.4A23 V24 D36 E45 R47A23-R34 CarbonylContact O-C 3.56Å; A23-R34 VanDerWaalsContact O-CA 3.31Å; A23-R34 WeakPolarHBondContact O-CA 3.48Å; V24-R34 HydrophobicContact CG1-CG 4.22Å; R34-D36 IonicContact CZ-OD2 2.71Å; R34-D36 IonicContact NH2-OD2 3.2Å; R34-D36 PolarHBondContact NH2-OD2 3.4Å; R34-E45 PolarHBondContact N-O 3.02Å; R34-E45 PolarHBondContact O-N 2.9Å; R34-R47 HydrophobicContact CB-CG 3.9Å
35F98.7Very high97.2Very high3 Ų342.3 Ų42.31%0.01323%0.23CC..EExtended strand (participates in β ladder)trans-128.2141.5165.7179.8-80.3000109.5F21 I22 A23 Q42 K43 M44 M66 K67F21-F35 AromaticContact CD1-CD1 3.65Å; F21-F35 HydrophobicContact CD1-CD1 3.65Å; F21-F35 AromaticContact CD1-CE1 3.82Å; F21-F35 HydrophobicContact CD1-CE1 3.82Å; F21-F35 AromaticContact CE1-CD1 3.88Å; F21-F35 HydrophobicContact CE1-CD1 3.88Å; F21-F35 HydrophobicContact CE1-CE1 4.31Å; I22-F35 WeakPolarHBondContact CA-O 3.28Å; A23-F35 HydrophobicContact CB-CB 4.24Å; A23-F35 PolarHBondContact N-O 2.97Å; A23-F35 PolarHBondContact O-N 3.49Å; F35-Q42 VanDerWaalsContact CE2-O 3.31Å; F35-Q42 WeakPolarHBondContact CE2-O 3.23Å; F35-Q42 HydrophobicContact CZ-CB 4.38Å; F35-K43 WeakPolarHBondContact CD2-O 3.1Å; F35-M44 HydrophobicContact CB-SD 3.98Å; F35-M66 HydrophobicContact CB-CB 4.17Å; F35-M66 HydrophobicContact CB-CG 3.97Å; F35-M66 HydrophobicContact CD1-CB 4.08Å; F35-M66 HydrophobicContact CD2-CB 3.61Å; F35-M66 HydrophobicContact CD2-CG 4.16Å; F35-M66 HydrophobicContact CE1-CB 4.39Å; F35-M66 HydrophobicContact CE2-CB 3.94Å; F35-M66 HydrophobicContact CG-CB 3.69Å; F35-M66 HydrophobicContact CG-CG 4.06Å; F35-M66 HydrophobicContact CZ-CB 4.33Å; F35-K67 HydrophobicContact CE2-CG 4.17Å; F35-K67 HydrophobicContact CZ-CG 3.97Å
36D98.5Very high97.1Very high20 Ų2044.4 Ų44.411%0.10724%0.244CC..EExtended strand (participates in β ladder)trans-137.4121.2175.1-162.9-31.3000109.3R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 3.88Å; R20-D36 IonicContact CZ-OD2 3.54Å; R20-D36 IonicContact NE-OD1 3.93Å; R20-D36 PolarHBondContact NE-OD1 3.31Å; R20-D36 VanDerWaalsContact NE-OD1 3.13Å; R20-D36 IonicContact NE-OD2 3.56Å; R20-D36 IonicContact NH2-OD1 3.42Å; R20-D36 IonicContact NH2-OD2 3.57Å; R20-D36 PolarHBondContact NH2-OD2 3.48Å; R34-D36 IonicContact CZ-OD2 2.71Å; R34-D36 IonicContact NH2-OD2 3.2Å; R34-D36 PolarHBondContact NH2-OD2 3.4Å; D36-D38 PolarHBondContact O-N 2.96Å; D36-D38 PolarHBondContact OD1-N 3.35Å; D36-D38 VanDerWaalsContact OD1-N 3.13Å; D36-A39 HydrophobicContact CB-CB 4.12Å; D36-A39 WeakPolarHBondContact O-CB 3.36Å; D36-A39 PolarHBondContact O-N 3.47Å; D36-A39 VanDerWaalsContact O-N 3.13Å
37S97.7Very high97.1Very high15 Ų1545.9 Ų45.911%0.10525%0.249CC..THydrogen-bonded Turntrans-65.3-22.3-179.565.20000113.1F21 Q42F21-S37 PolarHBondContact N-OG 3.03Å; F21-S37 PolarHBondContact O-N 3.49Å; F21-S37 PolarHBondContact O-OG 3.45Å; S37-Q42 PolarHBondContact O-NE2 3.3Å
38D96.8Very high97Very high77 Ų7746.1 Ų46.141%0.41225%0.251SS..THydrogen-bonded Turntrans-87.7-9.2178.5-70.81.2000112.3R13 R20 D36R13-D38 IonicContact CZ-OD1 2.8Å; R13-D38 IonicContact CZ-OD2 3.6Å; R13-D38 IonicContact NH1-OD1 3.69Å; R13-D38 PolarHBondContact NH1-OD1 3.49Å; R13-D38 IonicContact NH1-OD2 2.83Å; R13-D38 PolarHBondContact NH1-OD2 3.48Å; R13-D38 IonicContact NH2-OD1 3.58Å; R13-D38 PolarHBondContact NH2-OD1 3.08Å; R13-D38 IonicContact NH2-OD2 3.67Å; R20-D38 VanDerWaalsContact CD-OD2 3.26Å; R20-D38 WeakPolarHBondContact CD-OD2 3.49Å; R20-D38 IonicContact NE-OD2 2.84Å; R20-D38 PolarHBondContact NE-OD2 2.97Å; D36-D38 PolarHBondContact O-N 2.96Å; D36-D38 PolarHBondContact OD1-N 3.35Å; D36-D38 VanDerWaalsContact OD1-N 3.13Å
39A96.8Very high97Very high30 Ų3049.7 Ų49.725%0.24828%0.276CS..SBendtrans-68.5141.8175.700000110.6D36 S41 Q42D36-A39 HydrophobicContact CB-CB 4.12Å; D36-A39 WeakPolarHBondContact O-CB 3.36Å; D36-A39 PolarHBondContact O-N 3.47Å; D36-A39 VanDerWaalsContact O-N 3.13Å; A39-S41 PolarHBondContact O-N 3.32Å; A39-Q42 WeakPolarHBondContact O-CG 3.4Å; A39-Q42 PolarHBondContact O-N 2.91Å; A39-Q42 VanDerWaalsContact O-N 3.09Å
40A95.6Very high97Very high114 Ų11447.3 Ų47.394%0.94226%0.262SS*.SBendtrans-59.9-33.2-179.200000113.4
41S93.3Very high97.1Very high53 Ų5346.3 Ų46.337%0.37126%0.256SS..SBendtrans-73.6-34.3177.860.60000112.3A39 K43 E45A39-S41 PolarHBondContact O-N 3.32Å; S41-K43 WeakPolarHBondContact O-CG 3.22Å; S41-K43 PolarHBondContact O-N 3.49Å; S41-E45 PolarHBondContact OG-OE1 2.89Å
42Q95.9Very high97Very high88 Ų8849.8 Ų49.841%0.41127%0.272SS..  trans42.249-167.3-58.4-174.2-26.400112.1F35 S37 A39 K67F35-Q42 VanDerWaalsContact CE2-O 3.31Å; F35-Q42 WeakPolarHBondContact CE2-O 3.23Å; F35-Q42 HydrophobicContact CZ-CB 4.38Å; S37-Q42 PolarHBondContact O-NE2 3.3Å; A39-Q42 WeakPolarHBondContact O-CG 3.4Å; A39-Q42 PolarHBondContact O-N 2.91Å; A39-Q42 VanDerWaalsContact O-N 3.09Å; Q42-K67 WeakPolarHBondContact O-CE 3.39Å; Q42-K67 PolarHBondContact O-NZ 2.78Å
43K97.8Very high96.8Very high116 Ų11655.6 Ų55.650%0.50430%0.299SS..SBendtrans-117.2157.2178.6-72.9-176.9179.8-170.50110.7F35 S41 E45 T63F35-K43 WeakPolarHBondContact CD2-O 3.1Å; S41-K43 WeakPolarHBondContact O-CG 3.22Å; S41-K43 PolarHBondContact O-N 3.49Å; K43-E45 PolarHBondContact O-N 3.48Å; K43-T63 HydrophobicContact CB-CG2 4.45Å; K43-T63 HydrophobicContact CG-CG2 4.22Å
44M98.2Very high96.7Very high9 Ų956 Ų564%0.04430%0.301CS..  trans-69127.7163.9-172.667.591.700107.9V33 F35 W59 E62 T63 M66V33-M44 HydrophobicContact CB-CG 4.17Å; V33-M44 HydrophobicContact CB-SD 3.73Å; V33-M44 HydrophobicContact CG1-CG 4.2Å; V33-M44 HydrophobicContact CG1-SD 4.4Å; V33-M44 HydrophobicContact CG2-CE 4.4Å; V33-M44 HydrophobicContact CG2-SD 4.18Å; F35-M44 HydrophobicContact CB-SD 3.98Å; M44-W59 HydrophobicContact CB-CE3 4.25Å; M44-W59 HydrophobicContact CG-CE3 4.11Å; M44-W59 HydrophobicContact CG-CZ3 3.95Å; M44-E62 HydrophobicContact CB-CB 4.09Å; M44-E62 HydrophobicContact CE-CB 4.12Å; M44-E62 HydrophobicContact CG-CB 4.05Å; M44-T63 PolarHBondContact N-OG1 2.93Å; M44-M66 HydrophobicContact CE-CE 4.27Å; M44-M66 HydrophobicContact CE-CG 3.28Å; M44-M66 HydrophobicContact CE-SD 3.84Å; M44-M66 HydrophobicContact SD-CG 4.34Å
45E98Very high96.6Very high61 Ų6154.6 Ų54.629%0.28531%0.306SS..EExtended strand (participates in β ladder)trans-117.6139.9-175.7-61.4178.9170.300110.8V33 R34 S41 K43 R47V33-E45 WeakPolarHBondContact CA-O 3.35Å; R34-E45 PolarHBondContact N-O 3.02Å; R34-E45 PolarHBondContact O-N 2.9Å; S41-E45 PolarHBondContact OG-OE1 2.89Å; K43-E45 PolarHBondContact O-N 3.48Å; E45-R47 IonicContact OE2-CZ 3.76Å; E45-R47 IonicContact OE2-NH1 2.8Å; E45-R47 PolarHBondContact OE2-NH1 2.93Å; E45-R47 VanDerWaalsContact OE2-NH1 3.09Å; E45-R47 IonicContact OE2-NH2 3.65Å; E45-R47 PolarHBondContact OE2-NH2 3.31Å
46P98Very high96.5Very high45 Ų4559.2 Ų59.229%0.29234%0.337SS..EExtended strand (participates in β ladder)trans-66.6148.4174.128.8-34.6000111.1I51 E52 W59P46-I51 HydrophobicContact CB-CG2 3.66Å; P46-E52 HydrophobicContact CB-CG 3.75Å; P46-E52 HydrophobicContact CG-CG 4Å; P46-W59 HydrophobicContact CB-CH2 3.63Å; P46-W59 HydrophobicContact CB-CZ2 4.01Å; P46-W59 HydrophobicContact CB-CZ3 4.46Å; P46-W59 HydrophobicContact CG-CH2 4.27Å; P46-W59 HydrophobicContact CG-CZ2 4.45Å
47R97.1Very high96.5Very high103 Ų10366.1 Ų66.139%0.38937%0.368SS..  trans-129.50.9173.5-65.1-64-178.2-94.93.3113.3Q31 F32 R34 E45Q31-R47 HydrophobicContact CB-CB 4.5Å; Q31-R47 HydrophobicContact CG-CB 4.13Å; Q31-R47 HydrophobicContact CG-CG 4.35Å; F32-R47 PolarHBondContact O-N 3.45Å; R34-R47 HydrophobicContact CB-CG 3.9Å; E45-R47 IonicContact OE2-CZ 3.76Å; E45-R47 IonicContact OE2-NH1 2.8Å; E45-R47 PolarHBondContact OE2-NH1 2.93Å; E45-R47 VanDerWaalsContact OE2-NH1 3.09Å; E45-R47 IonicContact OE2-NH2 3.65Å; E45-R47 PolarHBondContact OE2-NH2 3.31Å
48A95.8Very high96.5Very high5 Ų566.8 Ų66.84%0.04137%0.369CS..SBendtrans-139.9144.2173.700000110.8F32 W50 I51F32-A48 HydrophobicContact CB-CB 4.22Å; A48-W50 VanDerWaalsContact C-N 3.29Å; A48-W50 HydrophobicContact CB-CD2 4.14Å; A48-W50 HydrophobicContact CB-CG 4.35Å; A48-W50 HydrophobicContact CB-CZ2 3.94Å; A48-W50 PolarHBondContact O-N 3.4Å; A48-I51 WeakPolarHBondContact O-CG2 3.16Å; A48-I51 PolarHBondContact O-N 3.19Å
49P95.8Very high96.5Very high102 Ų10265.1 Ų65.166%0.66236%0.357SS*.G310 helixtrans-58.6-37.7-177.4-26.534.9000113.8I51 E52P49-I51 PolarHBondContact O-N 3.17Å; P49-E52 WeakPolarHBondContact O-CB 3.23Å; P49-E52 PolarHBondContact O-N 3.47Å; P49-E52 VanDerWaalsContact O-N 3.09Å
50W95.7Very high96.6Very high15 Ų1567.6 Ų67.66%0.05737%0.366CS..G310 helixtrans-70.1-13.5-176.353.8-105.6000114.4V27 F32 A48 Q53 Y170 N173 L178V27-W50 HydrophobicContact CB-CH2 4.39Å; V27-W50 HydrophobicContact CG2-CH2 3.92Å; F32-W50 HydrophobicContact CB-CH2 3.1Å; F32-W50 HydrophobicContact CB-CZ2 3.37Å; F32-W50 HydrophobicContact CB-CZ3 3.92Å; F32-W50 HydrophobicContact CD1-CH2 4.12Å; F32-W50 AromaticContact CD2-CH2 3.87Å; F32-W50 HydrophobicContact CD2-CH2 3.87Å; F32-W50 HydrophobicContact CD2-CZ3 4.11Å; F32-W50 AromaticContact CG-CH2 3.47Å; F32-W50 HydrophobicContact CG-CH2 3.47Å; F32-W50 VanDerWaalsContact CG-CH2 3.47Å; F32-W50 HydrophobicContact CG-CZ2 4.2Å; F32-W50 HydrophobicContact CG-CZ3 4.17Å; A48-W50 VanDerWaalsContact C-N 3.29Å; A48-W50 HydrophobicContact CB-CD2 4.14Å; A48-W50 HydrophobicContact CB-CG 4.35Å; A48-W50 HydrophobicContact CB-CZ2 3.94Å; A48-W50 PolarHBondContact O-N 3.4Å; W50-Q53 WeakPolarHBondContact O-CG 3.38Å; W50-Y170 HydrophobicContact CH2-CG 4.4Å; W50-Y170 HydrophobicContact CZ3-CD1 4.01Å; W50-Y170 HydrophobicContact CZ3-CD2 4.44Å; W50-Y170 AromaticContact CZ3-CG 3.77Å; W50-Y170 HydrophobicContact CZ3-CG 3.77Å; W50-N173 HydrophobicContact CB-CB 4.5Å; W50-L178 HydrophobicContact CD2-CD1 4.41Å; W50-L178 HydrophobicContact CH2-CD1 4.24Å; W50-L178 HydrophobicContact CZ2-CD1 3.83Å; W50-L178 HydrophobicContact CZ2-CD2 3.99Å; W50-L178 HydrophobicContact CZ2-CG 4.28Å
51I97.4Very high96.7Very high0 Ų066 Ų660%034%0.339CS..G310 helixtrans-89.7-19.9172.6-162.472.2000111.6F32 V33 P46 A48 P49 Q53 E54 Y58 W59 Y170F32-I51 HydrophobicContact CD2-CB 4.42Å; F32-I51 HydrophobicContact CD2-CD1 3.92Å; F32-I51 HydrophobicContact CD2-CG1 3.99Å; F32-I51 HydrophobicContact CE2-CD1 4.27Å; F32-I51 VanDerWaalsContact O-CG2 3.26Å; F32-I51 WeakPolarHBondContact O-CG2 3.28Å; V33-I51 HydrophobicContact CG1-CG1 4.36Å; P46-I51 HydrophobicContact CB-CG2 3.66Å; A48-I51 WeakPolarHBondContact O-CG2 3.16Å; A48-I51 PolarHBondContact O-N 3.19Å; P49-I51 PolarHBondContact O-N 3.17Å; I51-Q53 PolarHBondContact O-N 3.3Å; I51-Q53 VanDerWaalsContact O-N 3.14Å; I51-E54 HydrophobicContact CD1-CG 3.64Å; I51-E54 HydrophobicContact CG1-CG 4.06Å; I51-E54 VanDerWaalsContact O-CB 3.29Å; I51-E54 WeakPolarHBondContact O-CB 3.33Å; I51-E54 WeakPolarHBondContact O-CG 3.46Å; I51-E54 PolarHBondContact O-N 2.87Å; I51-Y58 HydrophobicContact CD1-CE1 4.31Å; I51-Y58 HydrophobicContact CG1-CE1 4.28Å; I51-W59 HydrophobicContact CB-CH2 4.44Å; I51-W59 HydrophobicContact CG1-CH2 3.79Å; I51-W59 HydrophobicContact CG1-CZ2 4.06Å; I51-W59 HydrophobicContact CG2-CH2 3.94Å; I51-W59 HydrophobicContact CG2-CZ2 4.33Å; I51-W59 WeakPolarHBondContact O-CZ2 3.43Å; I51-Y170 HydrophobicContact CD1-CD1 3.69Å; I51-Y170 HydrophobicContact CD1-CE1 3.29Å; I51-Y170 HydrophobicContact CD1-CG 4.48Å
52E95.9Very high96.9Very high123 Ų12365 Ų6558%0.57533%0.329SS*.THydrogen-bonded Turntrans-63.9-23-176.4-64.4-178.7-174.600113.2P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.75Å; P46-E52 HydrophobicContact CG-CG 4Å; P49-E52 WeakPolarHBondContact O-CB 3.23Å; P49-E52 PolarHBondContact O-N 3.47Å; P49-E52 VanDerWaalsContact O-N 3.09Å; E52-E54 PolarHBondContact O-N 3.06Å
53Q94Very high97Very high122 Ų12261.5 Ų61.557%0.5731%0.313SS*.THydrogen-bonded Turntrans-71.7-9.2174.967.3-178.816.500114.1W50 I51 N173W50-Q53 WeakPolarHBondContact O-CG 3.38Å; I51-Q53 PolarHBondContact O-N 3.3Å; I51-Q53 VanDerWaalsContact O-N 3.14Å; Q53-N173 PolarHBondContact NE2-ND2 3.17Å; Q53-N173 PolarHBondContact NE2-OD1 3.45Å
54E96.3Very high97.1Very high10 Ų1062.8 Ų62.85%0.04732%0.315CS..SBendtrans-62.6137.3172.3-70.8-64157.100111.1I51 E52 Y58 W59 R169I51-E54 HydrophobicContact CD1-CG 3.64Å; I51-E54 HydrophobicContact CG1-CG 4.06Å; I51-E54 VanDerWaalsContact O-CB 3.29Å; I51-E54 WeakPolarHBondContact O-CB 3.33Å; I51-E54 WeakPolarHBondContact O-CG 3.46Å; I51-E54 PolarHBondContact O-N 2.87Å; E52-E54 PolarHBondContact O-N 3.06Å; E54-Y58 HydrophobicContact CB-CD1 3.48Å; E54-Y58 VanDerWaalsContact CB-CD1 3.48Å; E54-Y58 HydrophobicContact CB-CE1 4.13Å; E54-Y58 HydrophobicContact CB-CG 3.8Å; E54-Y58 HydrophobicContact CG-CD1 3.8Å; E54-Y58 HydrophobicContact CG-CD2 4.43Å; E54-Y58 HydrophobicContact CG-CE1 4.03Å; E54-Y58 HydrophobicContact CG-CG 4.01Å; E54-W59 HydrophobicContact CB-CZ2 4.27Å; E54-W59 PolarHBondContact O-NE1 3.25Å; E54-R169 IonicContact OE1-CZ 2.93Å; E54-R169 IonicContact OE1-NE 3.21Å; E54-R169 PolarHBondContact OE1-NE 3.42Å; E54-R169 IonicContact OE1-NH1 3.34Å; E54-R169 PolarHBondContact OE1-NH1 2.97Å; E54-R169 IonicContact OE1-NH2 3Å; E54-R169 PolarHBondContact OE1-NH2 3.04Å; E54-R169 IonicContact OE2-CZ 3.04Å; E54-R169 IonicContact OE2-NH1 2.98Å; E54-R169 PolarHBondContact OE2-NH1 3.44Å; E54-R169 IonicContact OE2-NH2 2.66Å; E54-R169 PolarHBondContact OE2-NH2 3.39Å
55G96Very high97Very high35 Ų3564.8 Ų64.836%0.36133%0.326SS..  trans-70.2166.8-177.400000113.7E57 Y58 W59G55-E57 PolarHBondContact O-N 3.01Å; G55-E57 VanDerWaalsContact O-N 3.17Å; G55-Y58 WeakPolarHBondContact O-CB 3.3Å; G55-Y58 PolarHBondContact O-N 3.43Å; G55-W59 VanDerWaalsContact O-CD1 3.28Å; G55-W59 PolarHBondContact O-N 3.3Å
56P97Very high97Very high101 Ų10162 Ų6266%0.65631%0.313SS*.Hα-helixtrans-57.8-33.4-178.623.2-33.8000113.3Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.29Å; P56-Y58 PolarHBondContact O-N 2.94Å; P56-W59 PolarHBondContact O-N 2.87Å; P56-D60 WeakPolarHBondContact O-CB 3.5Å; P56-D60 PolarHBondContact O-N 2.86Å
57E97.6Very high97Very high164 Ų16464.2 Ų64.277%0.76632%0.318SS*.Hα-helixtrans-60.5-37.5177.6-64.6-176.7175.100112.8G55 Q61G55-E57 PolarHBondContact O-N 3.01Å; G55-E57 VanDerWaalsContact O-N 3.17Å; E57-Q61 VanDerWaalsContact O-CB 3.22Å; E57-Q61 WeakPolarHBondContact O-CB 3.18Å; E57-Q61 PolarHBondContact O-N 3.05Å
58Y97Very high97Very high30 Ų3062 Ų6212%0.11832%0.321CS..Hα-helixtrans-63.4-51.9175.5171.9-94.7000110.4I51 E54 G55 P56 D60 Q61 E62 Y170I51-Y58 HydrophobicContact CD1-CE1 4.31Å; I51-Y58 HydrophobicContact CG1-CE1 4.28Å; E54-Y58 HydrophobicContact CB-CD1 3.48Å; E54-Y58 VanDerWaalsContact CB-CD1 3.48Å; E54-Y58 HydrophobicContact CB-CE1 4.13Å; E54-Y58 HydrophobicContact CB-CG 3.8Å; E54-Y58 HydrophobicContact CG-CD1 3.8Å; E54-Y58 HydrophobicContact CG-CD2 4.43Å; E54-Y58 HydrophobicContact CG-CE1 4.03Å; E54-Y58 HydrophobicContact CG-CG 4.01Å; G55-Y58 WeakPolarHBondContact O-CB 3.3Å; G55-Y58 PolarHBondContact O-N 3.43Å; P56-Y58 VanDerWaalsContact C-N 3.29Å; P56-Y58 PolarHBondContact O-N 2.94Å; Y58-D60 PolarHBondContact O-N 2.93Å; Y58-Q61 PolarHBondContact O-N 3.32Å; Y58-E62 HydrophobicContact CD1-CG 4.42Å; Y58-E62 HydrophobicContact CD2-CG 4.19Å; Y58-E62 HydrophobicContact CE1-CG 4.03Å; Y58-E62 HydrophobicContact CE2-CG 3.77Å; Y58-E62 HydrophobicContact CG-CG 4.5Å; Y58-E62 WeakPolarHBondContact O-CB 3.44Å; Y58-E62 WeakPolarHBondContact O-CG 3.48Å; Y58-E62 PolarHBondContact O-N 3.48Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.43Å; Y58-Y170 VanDerWaalsContact CZ-OH 3.27Å; Y58-Y170 PolarHBondContact OH-OH 3.2Å
59W98.2Very high97.1Very high41 Ų4163.7 Ų63.716%0.15533%0.329CS..Hα-helixtrans-63.8-39.5-178-64.6112.6000112.8V33 M44 P46 I51 E54 G55 P56 T63V33-W59 HydrophobicContact CG1-CH2 4.11Å; V33-W59 HydrophobicContact CG1-CZ3 3.91Å; M44-W59 HydrophobicContact CB-CE3 4.25Å; M44-W59 HydrophobicContact CG-CE3 4.11Å; M44-W59 HydrophobicContact CG-CZ3 3.95Å; P46-W59 HydrophobicContact CB-CH2 3.63Å; P46-W59 HydrophobicContact CB-CZ2 4.01Å; P46-W59 HydrophobicContact CB-CZ3 4.46Å; P46-W59 HydrophobicContact CG-CH2 4.27Å; P46-W59 HydrophobicContact CG-CZ2 4.45Å; I51-W59 HydrophobicContact CB-CH2 4.44Å; I51-W59 HydrophobicContact CG1-CH2 3.79Å; I51-W59 HydrophobicContact CG1-CZ2 4.06Å; I51-W59 HydrophobicContact CG2-CH2 3.94Å; I51-W59 HydrophobicContact CG2-CZ2 4.33Å; I51-W59 WeakPolarHBondContact O-CZ2 3.43Å; E54-W59 HydrophobicContact CB-CZ2 4.27Å; E54-W59 PolarHBondContact O-NE1 3.25Å; G55-W59 VanDerWaalsContact O-CD1 3.28Å; G55-W59 PolarHBondContact O-N 3.3Å; P56-W59 PolarHBondContact O-N 2.87Å; W59-T63 WeakPolarHBondContact O-CB 3.48Å; W59-T63 PolarHBondContact O-N 3.04Å; W59-T63 PolarHBondContact O-OG1 3.37Å
60D98.1Very high97.2Very high83 Ų8359.7 Ų59.744%0.44430%0.303SS..Hα-helixtrans-66.3-43.3175.5-77.8-16.6000111.3P56 Y58 R64P56-D60 WeakPolarHBondContact O-CB 3.5Å; P56-D60 PolarHBondContact O-N 2.86Å; Y58-D60 PolarHBondContact O-N 2.93Å; D60-R64 WeakPolarHBondContact O-CB 3.24Å; D60-R64 WeakPolarHBondContact O-CG 3.38Å; D60-R64 PolarHBondContact O-N 2.77Å
61Q97.6Very high97.2Very high80 Ų8064.3 Ų64.337%0.37433%0.325SS..Hα-helixtrans-65.2-47.3177.9-174.658.83900111.8E57 Y58 T63 R64 N65E57-Q61 VanDerWaalsContact O-CB 3.22Å; E57-Q61 WeakPolarHBondContact O-CB 3.18Å; E57-Q61 PolarHBondContact O-N 3.05Å; Y58-Q61 PolarHBondContact O-N 3.32Å; Q61-T63 VanDerWaalsContact C-N 3.34Å; Q61-T63 PolarHBondContact O-N 3.08Å; Q61-R64 PolarHBondContact O-N 2.76Å; Q61-N65 PolarHBondContact NE2-OD1 3.03Å; Q61-N65 WeakPolarHBondContact O-CB 3.25Å; Q61-N65 PolarHBondContact O-N 2.64Å; Q61-N65 PolarHBondContact O-ND2 2.8Å; Q61-N65 PolarHBondContact O-OD1 2.92Å
62E97.6Very high97.2Very high32 Ų3267.8 Ų67.815%0.1535%0.347CS..Hα-helixtrans-64.6-39.2178.5-71.5-53.4112.300111.7M44 Y58 R64 N65 M66M44-E62 HydrophobicContact CB-CB 4.09Å; M44-E62 HydrophobicContact CE-CB 4.12Å; M44-E62 HydrophobicContact CG-CB 4.05Å; Y58-E62 HydrophobicContact CD1-CG 4.42Å; Y58-E62 HydrophobicContact CD2-CG 4.19Å; Y58-E62 HydrophobicContact CE1-CG 4.03Å; Y58-E62 HydrophobicContact CE2-CG 3.77Å; Y58-E62 HydrophobicContact CG-CG 4.5Å; Y58-E62 WeakPolarHBondContact O-CB 3.44Å; Y58-E62 WeakPolarHBondContact O-CG 3.48Å; Y58-E62 PolarHBondContact O-N 3.48Å; E62-R64 PolarHBondContact O-N 2.95Å; E62-N65 PolarHBondContact O-N 2.71Å; E62-N65 PolarHBondContact OE1-ND2 2.82Å; E62-N65 VanDerWaalsContact OE1-ND2 3.16Å; E62-M66 WeakPolarHBondContact O-CG 3.28Å; E62-M66 PolarHBondContact O-N 2.91Å
63T98.4Very high97.3Very high14 Ų1462.1 Ų62.19%0.08632%0.32CS..Hα-helixtrans-60.7-46.1172.9-63.90000111.6K43 M44 W59 Q61 N65 M66 K67K43-T63 HydrophobicContact CB-CG2 4.45Å; K43-T63 HydrophobicContact CG-CG2 4.22Å; M44-T63 PolarHBondContact N-OG1 2.93Å; W59-T63 WeakPolarHBondContact O-CB 3.48Å; W59-T63 PolarHBondContact O-N 3.04Å; W59-T63 PolarHBondContact O-OG1 3.37Å; Q61-T63 VanDerWaalsContact C-N 3.34Å; Q61-T63 PolarHBondContact O-N 3.08Å; T63-N65 VanDerWaalsContact C-N 3.35Å; T63-M66 PolarHBondContact O-N 2.91Å; T63-K67 HydrophobicContact CG2-CD 4.31Å; T63-K67 WeakPolarHBondContact O-CG 3.36Å; T63-K67 PolarHBondContact O-N 2.67Å
64R98.3Very high97.4Very high143 Ų14361.4 Ų61.454%0.5431%0.312SS..Hα-helixtrans-61.4-43.9176.3-76.4-170.3-62.9-111.12.8111.6D60 Q61 E62 M66 K67 A68D60-R64 WeakPolarHBondContact O-CB 3.24Å; D60-R64 WeakPolarHBondContact O-CG 3.38Å; D60-R64 PolarHBondContact O-N 2.77Å; Q61-R64 PolarHBondContact O-N 2.76Å; E62-R64 PolarHBondContact O-N 2.95Å; R64-M66 PolarHBondContact O-N 2.79Å; R64-K67 PolarHBondContact O-N 2.73Å; R64-A68 WeakPolarHBondContact O-CB 3.47Å; R64-A68 PolarHBondContact O-N 2.71Å
65N96.9Very high97.5Very high52 Ų5263.8 Ų63.828%0.27833%0.333SS..Hα-helixtrans-58.5-46.9177.2-68.2-18.1000110.9Q61 E62 T63 A68 H69Q61-N65 PolarHBondContact NE2-OD1 3.03Å; Q61-N65 WeakPolarHBondContact O-CB 3.25Å; Q61-N65 PolarHBondContact O-N 2.64Å; Q61-N65 PolarHBondContact O-ND2 2.8Å; Q61-N65 PolarHBondContact O-OD1 2.92Å; E62-N65 PolarHBondContact O-N 2.71Å; E62-N65 PolarHBondContact OE1-ND2 2.82Å; E62-N65 VanDerWaalsContact OE1-ND2 3.16Å; T63-N65 VanDerWaalsContact C-N 3.35Å; N65-A68 PolarHBondContact O-N 2.84Å; N65-H69 PolarHBondContact O-CD2 3.18Å; N65-H69 PolarHBondContact O-N 3.06Å
66M97.9Very high97.5Very high3 Ų365.1 Ų65.12%0.01533%0.332CS..Hα-helixtrans-67.3-38.7-179.5-68.5-51.9101.500112.6F8 F21 A23 F35 M44 E62 T63 R64 H69 S70F8-M66 HydrophobicContact CE1-CE 4.28Å; F8-M66 HydrophobicContact CE1-SD 3.82Å; F8-M66 HydrophobicContact CE2-CE 4.43Å; F8-M66 HydrophobicContact CE2-SD 4.49Å; F8-M66 HydrophobicContact CZ-CE 3.68Å; F8-M66 HydrophobicContact CZ-SD 3.73Å; F21-M66 HydrophobicContact CE1-CB 4.32Å; F21-M66 HydrophobicContact CE1-SD 4.28Å; F21-M66 HydrophobicContact CZ-SD 4.36Å; A23-M66 HydrophobicContact CB-SD 3.58Å; A23-M66 VanDerWaalsContact CB-SD 3.58Å; F35-M66 HydrophobicContact CB-CB 4.17Å; F35-M66 HydrophobicContact CB-CG 3.97Å; F35-M66 HydrophobicContact CD1-CB 4.08Å; F35-M66 HydrophobicContact CD2-CB 3.61Å; F35-M66 HydrophobicContact CD2-CG 4.16Å; F35-M66 HydrophobicContact CE1-CB 4.39Å; F35-M66 HydrophobicContact CE2-CB 3.94Å; F35-M66 HydrophobicContact CG-CB 3.69Å; F35-M66 HydrophobicContact CG-CG 4.06Å; F35-M66 HydrophobicContact CZ-CB 4.33Å; M44-M66 HydrophobicContact CE-CE 4.27Å; M44-M66 HydrophobicContact CE-CG 3.28Å; M44-M66 HydrophobicContact CE-SD 3.84Å; M44-M66 HydrophobicContact SD-CG 4.34Å; E62-M66 WeakPolarHBondContact O-CG 3.28Å; E62-M66 PolarHBondContact O-N 2.91Å; T63-M66 PolarHBondContact O-N 2.91Å; R64-M66 PolarHBondContact O-N 2.79Å; M66-H69 PolarHBondContact O-N 2.89Å; M66-S70 WeakPolarHBondContact O-CB 3.34Å; M66-S70 PolarHBondContact O-N 3.26Å
67K98Very high97.6Very high90 Ų9060.7 Ų60.739%0.39130%0.303SS..Hα-helixtrans-62.4-43.1173.6-73.1-176.3179.7-172.10111.8F35 Q42 T63 R64 S70 Q71F35-K67 HydrophobicContact CE2-CG 4.17Å; F35-K67 HydrophobicContact CZ-CG 3.97Å; Q42-K67 WeakPolarHBondContact O-CE 3.39Å; Q42-K67 PolarHBondContact O-NZ 2.78Å; T63-K67 HydrophobicContact CG2-CD 4.31Å; T63-K67 WeakPolarHBondContact O-CG 3.36Å; T63-K67 PolarHBondContact O-N 2.67Å; R64-K67 PolarHBondContact O-N 2.73Å; K67-S70 PolarHBondContact O-N 3.01Å; K67-Q71 WeakPolarHBondContact O-CG 3.04Å; K67-Q71 PolarHBondContact O-N 2.95Å; K67-Q71 VanDerWaalsContact O-N 3.14Å
68A97.9Very high97.5Very high56 Ų5654.7 Ų54.746%0.46329%0.285SS..Hα-helixtrans-64-40.9176.100000112.1R64 N65 Q71 T72R64-A68 WeakPolarHBondContact O-CB 3.47Å; R64-A68 PolarHBondContact O-N 2.71Å; N65-A68 PolarHBondContact O-N 2.84Å; A68-Q71 PolarHBondContact O-N 2.93Å; A68-T72 PolarHBondContact O-N 2.79Å; A68-T72 PolarHBondContact O-OG1 3.41Å
69H96.9Very high97.5Very high42 Ų4256 Ų5619%0.19430%0.296CS..Hα-helixtrans-62.8-45174.3-91.9-70000112.3F8 F21 N65 M66 Q71 T72 D73F8-H69 HydrophobicContact CE2-CB 4.33Å; F8-H69 AromaticContact CE2-CG 3.84Å; F8-H69 AromaticContact CE2-ND1 3.91Å; F21-H69 HydrophobicContact CE2-CB 4.27Å; F21-H69 HydrophobicContact CZ-CB 4Å; N65-H69 PolarHBondContact O-CD2 3.18Å; N65-H69 PolarHBondContact O-N 3.06Å; M66-H69 PolarHBondContact O-N 2.89Å; H69-Q71 VanDerWaalsContact C-N 3.32Å; H69-Q71 PolarHBondContact O-N 3.04Å; H69-T72 WeakPolarHBondContact O-CB 2.95Å; H69-T72 PolarHBondContact O-N 3.29Å; H69-T72 VanDerWaalsContact O-N 3.1Å; H69-D73 PolarHBondContact O-N 2.87Å
70S97.4Very high97.5Very high18 Ų1854.6 Ų54.613%0.12629%0.292CS..Hα-helixtrans-56.9-42.2176.1174.60000112.6F21 M66 K67 R74F21-S70 WeakPolarHBondContact CB-OG 3.22Å; M66-S70 WeakPolarHBondContact O-CB 3.34Å; M66-S70 PolarHBondContact O-N 3.26Å; K67-S70 PolarHBondContact O-N 3.01Å; S70-R74 WeakPolarHBondContact O-CB 3.33Å; S70-R74 PolarHBondContact O-N 3.49Å
71Q97.4Very high97.4Very high111 Ų11154 Ų5452%0.51928%0.283SS..Hα-helixtrans-68.5-37.6175.5-63.5-56-37.500112.8K67 A68 H69 R74 A75K67-Q71 WeakPolarHBondContact O-CG 3.04Å; K67-Q71 PolarHBondContact O-N 2.95Å; K67-Q71 VanDerWaalsContact O-N 3.14Å; A68-Q71 PolarHBondContact O-N 2.93Å; H69-Q71 VanDerWaalsContact C-N 3.32Å; H69-Q71 PolarHBondContact O-N 3.04Å; Q71-R74 WeakPolarHBondContact O-CB 3.11Å; Q71-R74 PolarHBondContact O-N 3.46Å; Q71-A75 PolarHBondContact O-N 2.87Å
72T97.4Very high97.3Very high74 Ų7452.2 Ų52.245%0.45429%0.286SS..Hα-helixtrans-63.8-46.4176.3-58.10000110.8A68 H69 R74 A75 N76A68-T72 PolarHBondContact O-N 2.79Å; A68-T72 PolarHBondContact O-OG1 3.41Å; H69-T72 WeakPolarHBondContact O-CB 2.95Å; H69-T72 PolarHBondContact O-N 3.29Å; H69-T72 VanDerWaalsContact O-N 3.1Å; T72-R74 VanDerWaalsContact C-N 3.33Å; T72-R74 PolarHBondContact O-N 3.16Å; T72-A75 PolarHBondContact O-N 2.68Å; T72-N76 VanDerWaalsContact O-CG 3.24Å; T72-N76 PolarHBondContact O-N 2.85Å; T72-N76 PolarHBondContact O-ND2 3.29Å
73D96.8Very high97.3Very high3 Ų353.3 Ų53.32%0.01629%0.29CS..Hα-helixtrans-66.3-35.7179-8214.9000112.2S10 H69 A75 N76 L77S10-D73 WeakPolarHBondContact OG-CB 3.37Å; S10-D73 PolarHBondContact OG-OD2 3.36Å; H69-D73 PolarHBondContact O-N 2.87Å; D73-A75 VanDerWaalsContact C-N 3.35Å; D73-A75 PolarHBondContact O-N 2.87Å; D73-N76 PolarHBondContact O-N 2.88Å; D73-L77 WeakPolarHBondContact O-CG 3.29Å; D73-L77 PolarHBondContact O-N 2.81Å
74R96.8Very high97.3Very high108 Ų10855.7 Ų55.741%0.40830%0.297SS..Hα-helixtrans-56.1-48.3170.7173.5-170.8169.8159.917.1111.6E18 P19 S70 Q71 T72 N76 L77E18-R74 IonicContact OE1-CZ 3.74Å; E18-R74 IonicContact OE1-NH1 2.73Å; E18-R74 PolarHBondContact OE1-NH1 3.03Å; E18-R74 IonicContact OE1-NH2 3.52Å; E18-R74 PolarHBondContact OE1-NH2 2.86Å; E18-R74 WeakPolarHBondContact OE2-CD 3.39Å; E18-R74 IonicContact OE2-CZ 3.13Å; E18-R74 IonicContact OE2-NE 3.56Å; E18-R74 PolarHBondContact OE2-NE 3.31Å; E18-R74 IonicContact OE2-NH1 3.45Å; E18-R74 PolarHBondContact OE2-NH1 3.2Å; E18-R74 IonicContact OE2-NH2 2.73Å; E18-R74 PolarHBondContact OE2-NH2 3.23Å; P19-R74 HydrophobicContact CG-CB 4.36Å; P19-R74 HydrophobicContact CG-CG 4.15Å; S70-R74 WeakPolarHBondContact O-CB 3.33Å; S70-R74 PolarHBondContact O-N 3.49Å; Q71-R74 WeakPolarHBondContact O-CB 3.11Å; Q71-R74 PolarHBondContact O-N 3.46Å; T72-R74 VanDerWaalsContact C-N 3.33Å; T72-R74 PolarHBondContact O-N 3.16Å; R74-N76 VanDerWaalsContact C-N 3.34Å; R74-L77 PolarHBondContact O-N 3Å
75A97.2Very high97.2Very high59 Ų5956.1 Ų56.149%0.48831%0.31SS..Hα-helixtrans-66.6-37.7177.600000111.8Q71 T72 D73 G78 T79Q71-A75 PolarHBondContact O-N 2.87Å; T72-A75 PolarHBondContact O-N 2.68Å; D73-A75 VanDerWaalsContact C-N 3.35Å; D73-A75 PolarHBondContact O-N 2.87Å; A75-G78 PolarHBondContact O-N 2.89Å; A75-T79 PolarHBondContact O-N 2.83Å; A75-T79 PolarHBondContact O-OG1 2.03Å
76N97.7Very high97.1Very high64 Ų6456.5 Ų56.534%0.34231%0.311SS..Hα-helixtrans-66-37.3177.3-70.3-23.6000112.3T72 D73 R74 G78 T79 L80 I94T72-N76 VanDerWaalsContact O-CG 3.24Å; T72-N76 PolarHBondContact O-N 2.85Å; T72-N76 PolarHBondContact O-ND2 3.29Å; D73-N76 PolarHBondContact O-N 2.88Å; R74-N76 VanDerWaalsContact C-N 3.34Å; N76-G78 VanDerWaalsContact C-N 3.3Å; N76-G78 PolarHBondContact O-N 3.01Å; N76-T79 PolarHBondContact O-N 2.97Å; N76-T79 VanDerWaalsContact O-N 3.12Å; N76-L80 WeakPolarHBondContact O-CB 3.37Å; N76-L80 WeakPolarHBondContact O-CG 3.38Å; N76-L80 PolarHBondContact O-N 3.07Å; N76-I94 HydrophobicContact CB-CD1 3.66Å
77L97.5Very high96.9Very high8 Ų860 Ų604%0.04234%0.336CS..Hα-helixtrans-57.2-44.1175.1-80.5164000111.3P19 D73 R74 R81 H92 I94 Y117P19-L77 HydrophobicContact CB-CD1 3.56Å; P19-L77 HydrophobicContact CG-CD1 3.7Å; D73-L77 WeakPolarHBondContact O-CG 3.29Å; D73-L77 PolarHBondContact O-N 2.81Å; R74-L77 PolarHBondContact O-N 3Å; L77-R81 VanDerWaalsContact O-CB 3.29Å; L77-R81 WeakPolarHBondContact O-CB 3.43Å; L77-R81 PolarHBondContact O-N 2.88Å; L77-R81 VanDerWaalsContact O-N 3.09Å; L77-H92 HydrophobicContact CD2-CB 4.12Å; L77-I94 HydrophobicContact CB-CD1 4.42Å; L77-I94 HydrophobicContact CD2-CD1 3.94Å; L77-I94 HydrophobicContact CD2-CG1 3.76Å; L77-I94 HydrophobicContact CG-CD1 3.74Å; L77-I94 HydrophobicContact CG-CG1 4.12Å; L77-Y117 HydrophobicContact CD2-CE2 4.36Å
78G95.6Very high96.5Very high37 Ų3762 Ų6238%0.38135%0.346SS..Hα-helixtrans-66.3-39.317500000113A75 N76 G82A75-G78 PolarHBondContact O-N 2.89Å; N76-G78 VanDerWaalsContact C-N 3.3Å; N76-G78 PolarHBondContact O-N 3.01Å; G78-G82 PolarHBondContact O-N 3.14Å; G78-G82 VanDerWaalsContact O-N 3.17Å
79T97.3Very high96.1Very high57 Ų5766.3 Ų66.335%0.3536%0.361SS..Hα-helixtrans-65.1-48.2178.3-59.80000111.9A75 N76 G82 Y83A75-T79 PolarHBondContact O-N 2.83Å; A75-T79 PolarHBondContact O-OG1 2.03Å; N76-T79 PolarHBondContact O-N 2.97Å; N76-T79 VanDerWaalsContact O-N 3.12Å; T79-G82 PolarHBondContact O-N 2.97Å; T79-Y83 HydrophobicContact CG2-CD1 4.37Å; T79-Y83 HydrophobicContact CG2-CD2 4.46Å; T79-Y83 HydrophobicContact CG2-CE1 3.78Å; T79-Y83 HydrophobicContact CG2-CE2 3.89Å; T79-Y83 PolarHBondContact O-N 2.79Å
80L97.7Very high95.9Very high12 Ų1265.2 Ų65.26%0.06336%0.362CS..Hα-helixtrans-64.8-44.6-179.8-68.5175.8000111.1N76 G82 Y83 Y84 I94 Y117 Y122N76-L80 WeakPolarHBondContact O-CB 3.37Å; N76-L80 WeakPolarHBondContact O-CG 3.38Å; N76-L80 PolarHBondContact O-N 3.07Å; L80-G82 PolarHBondContact O-N 2.89Å; L80-Y83 HydrophobicContact CD2-CD2 4.27Å; L80-Y83 PolarHBondContact O-N 3.34Å; L80-Y84 HydrophobicContact CD2-CE2 4.49Å; L80-Y84 VanDerWaalsContact O-CD2 3.24Å; L80-Y84 WeakPolarHBondContact O-CD2 3.34Å; L80-Y84 PolarHBondContact O-N 3.41Å; L80-I94 HydrophobicContact CD1-CD1 3.57Å; L80-I94 HydrophobicContact CD1-CG1 3.66Å; L80-Y117 HydrophobicContact CB-CD1 4.4Å; L80-Y117 HydrophobicContact CB-CD2 4.17Å; L80-Y117 HydrophobicContact CB-CE1 4.04Å; L80-Y117 HydrophobicContact CB-CE2 3.81Å; L80-Y117 HydrophobicContact CB-CG 4.44Å; L80-Y117 HydrophobicContact CD1-CD2 3.48Å; L80-Y117 VanDerWaalsContact CD1-CD2 3.48Å; L80-Y117 HydrophobicContact CD1-CE2 3.87Å; L80-Y117 HydrophobicContact CD1-CG 3.87Å; L80-Y117 HydrophobicContact CG-CD2 4.44Å; L80-Y122 HydrophobicContact CD2-CD2 4.34Å; L80-Y122 HydrophobicContact CD2-CE1 3.8Å; L80-Y122 HydrophobicContact CD2-CE2 3.58Å; L80-Y122 VanDerWaalsContact CD2-OH 3.27Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.37Å
81R96.4Very high95.8Very high71 Ų7167.9 Ų67.927%0.26838%0.38SS..Hα-helixtrans-52.1-42.5173.1-172.7-173.267.9178.59.9111.6L77 N85 Q86 E88L77-R81 VanDerWaalsContact O-CB 3.29Å; L77-R81 WeakPolarHBondContact O-CB 3.43Å; L77-R81 PolarHBondContact O-N 2.88Å; L77-R81 VanDerWaalsContact O-N 3.09Å; R81-N85 PolarHBondContact O-N 2.87Å; R81-N85 VanDerWaalsContact O-N 3.11Å; R81-Q86 HydrophobicContact CG-CB 3.82Å; R81-Q86 WeakPolarHBondContact CG-O 3.5Å; R81-Q86 PolarHBondContact O-N 3.32Å; R81-E88 IonicContact CZ-OE1 2.68Å; R81-E88 IonicContact NH1-OE1 3.27Å; R81-E88 IonicContact NH2-OE1 3.47Å; R81-E88 PolarHBondContact NH2-OE1 2.82Å
82G96.6Very high95.9Very high43 Ų4363.3 Ų63.344%0.44336%0.359SS..Hα-helixtrans-65.2-45.1174.900000113.5G78 T79 L80 Y84 N85G78-G82 PolarHBondContact O-N 3.14Å; G78-G82 VanDerWaalsContact O-N 3.17Å; T79-G82 PolarHBondContact O-N 2.97Å; L80-G82 PolarHBondContact O-N 2.89Å; G82-Y84 VanDerWaalsContact C-N 3.26Å; G82-Y84 PolarHBondContact O-N 3.28Å; G82-N85 PolarHBondContact O-N 2.97Å; G82-N85 PolarHBondContact O-OD1 3.28Å
83Y97.7Very high95.9Very high55 Ų5561.4 Ų61.422%0.21635%0.347CS..Hα-helixtrans-61.1-35.2178-69-6.9000113.1T79 L80 I141 K145T79-Y83 HydrophobicContact CG2-CD1 4.37Å; T79-Y83 HydrophobicContact CG2-CD2 4.46Å; T79-Y83 HydrophobicContact CG2-CE1 3.78Å; T79-Y83 HydrophobicContact CG2-CE2 3.89Å; T79-Y83 PolarHBondContact O-N 2.79Å; L80-Y83 HydrophobicContact CD2-CD2 4.27Å; L80-Y83 PolarHBondContact O-N 3.34Å; Y83-I141 HydrophobicContact CD1-CD1 4.21Å; Y83-I141 HydrophobicContact CD2-CD1 4.35Å; Y83-I141 HydrophobicContact CE1-CD1 4.37Å; Y83-I141 HydrophobicContact CE1-CG2 4.17Å; Y83-I141 HydrophobicContact CE2-CB 4.02Å; Y83-I141 HydrophobicContact CE2-CG2 3.96Å; Y83-I141 HydrophobicContact CG-CD1 4.21Å; Y83-I141 WeakPolarHBondContact OH-CG2 3.46Å; Y83-K145 PolarHBondContact OH-NZ 2.8Å
84Y97.4Very high96Very high64 Ų6461.6 Ų61.625%0.25135%0.348SS..THydrogen-bonded Turntrans-91.92.9179.1-69.9-74000113.9L80 G82 Q86 Y117 Y122 D136 A138L80-Y84 HydrophobicContact CD2-CE2 4.49Å; L80-Y84 VanDerWaalsContact O-CD2 3.24Å; L80-Y84 WeakPolarHBondContact O-CD2 3.34Å; L80-Y84 PolarHBondContact O-N 3.41Å; G82-Y84 VanDerWaalsContact C-N 3.26Å; G82-Y84 PolarHBondContact O-N 3.28Å; Y84-Q86 PolarHBondContact O-N 3.18Å; Y84-Y117 AromaticContact CD2-CD1 3.71Å; Y84-Y117 HydrophobicContact CD2-CD1 3.71Å; Y84-Y117 AromaticContact CD2-CE1 3.49Å; Y84-Y117 HydrophobicContact CD2-CE1 3.49Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.49Å; Y84-Y117 AromaticContact CE2-CD1 3.49Å; Y84-Y117 HydrophobicContact CE2-CD1 3.49Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.49Å; Y84-Y117 AromaticContact CE2-CE1 3.81Å; Y84-Y117 HydrophobicContact CE2-CE1 3.81Å; Y84-Y117 HydrophobicContact CE2-CG 4.48Å; Y84-Y117 HydrophobicContact CG-CE1 4.36Å; Y84-Y122 HydrophobicContact CE2-CD2 4.34Å; Y84-Y122 HydrophobicContact CE2-CE2 4.03Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.27Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.38Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.29Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.4Å; Y84-D136 VanDerWaalsContact CZ-OD2 3.32Å; Y84-D136 VanDerWaalsContact OH-CG 3.23Å; Y84-D136 PolarHBondContact OH-OD1 2.94Å; Y84-D136 VanDerWaalsContact OH-OD1 3.14Å; Y84-D136 PolarHBondContact OH-OD2 3.08Å; Y84-A138 HydrophobicContact CD1-CB 4.15Å; Y84-A138 HydrophobicContact CD2-CB 4.4Å; Y84-A138 HydrophobicContact CE1-CB 3.6Å; Y84-A138 HydrophobicContact CE2-CB 3.87Å; Y84-A138 VanDerWaalsContact CZ-CB 3.44Å
85N96.1Very high96.1Very high152 Ų15260.3 Ų60.381%0.81335%0.346SS*.THydrogen-bonded Turntrans51.841-177.2-57-56.5000113.3R81 G82R81-N85 PolarHBondContact O-N 2.87Å; R81-N85 VanDerWaalsContact O-N 3.11Å; G82-N85 PolarHBondContact O-N 2.97Å; G82-N85 PolarHBondContact O-OD1 3.28Å
86Q96.3Very high96.2Very high60 Ų6057.7 Ų57.728%0.2832%0.324SS..  trans-88.7152.3-177.4-70.2165.1-37.400111.9R81 Y84 H92 Y117 D118R81-Q86 HydrophobicContact CG-CB 3.82Å; R81-Q86 WeakPolarHBondContact CG-O 3.5Å; R81-Q86 PolarHBondContact O-N 3.32Å; Y84-Q86 PolarHBondContact O-N 3.18Å; Q86-H92 PolarHBondContact NE2-CE1 2.74Å; Q86-H92 PolarHBondContact OE1-CE1 2.93Å; Q86-H92 VanDerWaalsContact OE1-CE1 3.24Å; Q86-Y117 PolarHBondContact OE1-OH 2.93Å; Q86-D118 PolarHBondContact NE2-OD2 2.89Å
87S93.1Very high96.2Very high77 Ų7756.1 Ų56.154%0.53832%0.315SS..  trans-68.9154-179.958.10000112.9D89 G90S87-D89 VanDerWaalsContact C-N 3.29Å; S87-D89 PolarHBondContact O-N 3.36Å; S87-G90 PolarHBondContact O-N 3.42Å
88E89.4Confident96.2Very high130 Ų13056.5 Ų56.561%0.60732%0.316SS*.THydrogen-bonded Turntrans-69.9-25179.2-56.2-152.5125.200114.2P14 R81 G90P14-E88 WeakPolarHBondContact CB-O 3.19Å; P14-E88 VanDerWaalsContact CG-O 3.29Å; P14-E88 WeakPolarHBondContact CG-O 3.42Å; R81-E88 IonicContact CZ-OE1 2.68Å; R81-E88 IonicContact NH1-OE1 3.27Å; R81-E88 IonicContact NH2-OE1 3.47Å; R81-E88 PolarHBondContact NH2-OE1 2.82Å; E88-G90 PolarHBondContact O-N 2.99Å
89D89.8Confident96.4Very high148 Ų14854.7 Ų54.779%0.79130%0.298SS*.THydrogen-bonded Turntrans-77.2-8.9-178.5-57.6-39.9000113.1S87S87-D89 VanDerWaalsContact C-N 3.29Å; S87-D89 PolarHBondContact O-N 3.36Å
90G91.9Very high96.4Very high19 Ų1952 Ų5220%0.19628%0.281CS..  trans-77131.2179.800000112.8P14 S87 E88 H92P14-G90 WeakPolarHBondContact CG-O 3.31Å; S87-G90 PolarHBondContact O-N 3.42Å; E88-G90 PolarHBondContact O-N 2.99Å; G90-H92 PolarHBondContact O-CD2 3.41Å
91S96.6Very high96.5Very high74 Ų7452.7 Ų52.752%0.51729%0.285SS..  trans-79.6128.8165.2-176.70000109S12S12-S91 PolarHBondContact O-OG 2.94Å
92H97.9Very high96.5Very high14 Ų1449.3 Ų49.37%0.06527%0.273CS..  trans-128152.5-176.4-64.5-71.4000110.8V11 S12 L77 Q86 G90 Y117 D118V11-H92 WeakPolarHBondContact CA-O 3.4Å; S12-H92 PolarHBondContact N-O 3.32Å; S12-H92 PolarHBondContact OG-N 2.93Å; S12-H92 PolarHBondContact OG-O 3.43Å; L77-H92 HydrophobicContact CD2-CB 4.12Å; Q86-H92 PolarHBondContact NE2-CE1 2.74Å; Q86-H92 PolarHBondContact OE1-CE1 2.93Å; Q86-H92 VanDerWaalsContact OE1-CE1 3.24Å; G90-H92 PolarHBondContact O-CD2 3.41Å; H92-Y117 HydrophobicContact CB-CE2 3.84Å; H92-Y117 WeakPolarHBondContact CB-OH 3.38Å; H92-Y117 AromaticContact ND1-CZ 3.92Å; H92-Y117 PolarHBondContact ND1-OH 3.2Å; H92-D118 WeakPolarHBondContact CA-OD1 3.27Å; H92-D118 WeakPolarHBondContact CB-OD1 3Å; H92-D118 IonicContact CE1-OD2 3.6Å; H92-D118 IonicContact CG-OD1 3.68Å; H92-D118 IonicContact CG-OD2 3.37Å; H92-D118 IonicContact ND1-OD1 2.7Å; H92-D118 IonicContact ND1-OD2 3.28Å; H92-D118 PolarHBondContact ND1-OD2 3.19Å
93T98.6Very high96.5Very high34 Ų3447.4 Ų47.421%0.20925%0.252CS..EExtended strand (participates in β ladder)trans-127.7128.9-174.7-52.90000111.1T9 S10 V11 Q95 Y117 D118T9-T93 HydrophobicContact CG2-CG2 3.94Å; S10-T93 CarbonylContact O-C 3.53Å; S10-T93 VanDerWaalsContact O-CA 3.29Å; S10-T93 WeakPolarHBondContact O-CA 3.47Å; V11-T93 HydrophobicContact CG2-CG2 4.13Å; T93-Q95 HydrophobicContact CG2-CG 3.98Å; T93-Y117 CarbonylContact O-C 3.58Å; T93-Y117 WeakPolarHBondContact O-CA 3.41Å; T93-Y117 VanDerWaalsContact O-CD2 3.23Å; T93-Y117 WeakPolarHBondContact O-CD2 3.46Å; T93-D118 PolarHBondContact N-OD1 3.26Å; T93-D118 PolarHBondContact O-N 3.32Å
94I98.7Very high96.3Very high7 Ų750.4 Ų50.44%0.03628%0.279CS..EExtended strand (participates in β ladder)trans-103.9132.5163.5-65.3173000107.9T9 S10 N76 L77 L80 I96 A116 Y117T9-I94 WeakPolarHBondContact CA-O 3.36Å; S10-I94 PolarHBondContact N-O 2.62Å; S10-I94 PolarHBondContact O-N 2.85Å; N76-I94 HydrophobicContact CB-CD1 3.66Å; L77-I94 HydrophobicContact CB-CD1 4.42Å; L77-I94 HydrophobicContact CD2-CD1 3.94Å; L77-I94 HydrophobicContact CD2-CG1 3.76Å; L77-I94 HydrophobicContact CG-CD1 3.74Å; L77-I94 HydrophobicContact CG-CG1 4.12Å; L80-I94 HydrophobicContact CD1-CD1 3.57Å; L80-I94 HydrophobicContact CD1-CG1 3.66Å; I94-I96 HydrophobicContact CG2-CD1 4.15Å; I94-I96 HydrophobicContact CG2-CG1 4.02Å; I94-A116 WeakPolarHBondContact CA-O 3.44Å; I94-Y117 HydrophobicContact CG1-CD2 3.86Å; I94-Y117 HydrophobicContact CG1-CE2 4.28Å
95Q98.8Very high96.1Very high81 Ų8152 Ų5238%0.37929%0.291SS..EExtended strand (participates in β ladder)trans-122.2138.1171.2-67.6169.3-87.500109.3F8 T9 T93 D115 A116F8-Q95 WeakPolarHBondContact O-CA 3.3Å; T9-Q95 HydrophobicContact CG2-CG 4.1Å; T93-Q95 HydrophobicContact CG2-CG 3.98Å; Q95-D115 CarbonylContact O-C 3.57Å; Q95-D115 WeakPolarHBondContact O-CA 3.39Å; Q95-A116 HydrophobicContact CB-CB 4.28Å; Q95-A116 PolarHBondContact N-O 2.95Å; Q95-A116 PolarHBondContact O-N 3.2Å
96I98.5Very high96Very high5 Ų545.4 Ų45.43%0.02626%0.26CS..EExtended strand (participates in β ladder)trans-132132-179.6-66165.3000108F7 F8 I94 Y98 Q114 D115F7-I96 CarbonylContact C-O 3.59Å; F7-I96 VanDerWaalsContact CA-O 3.29Å; F7-I96 WeakPolarHBondContact CA-O 3.44Å; F8-I96 HydrophobicContact CB-CB 4.21Å; F8-I96 PolarHBondContact N-O 3.44Å; F8-I96 PolarHBondContact O-N 2.86Å; I94-I96 HydrophobicContact CG2-CD1 4.15Å; I94-I96 HydrophobicContact CG2-CG1 4.02Å; I96-Y98 HydrophobicContact CG2-CD1 4.07Å; I96-Q114 CarbonylContact C-O 3.53Å; I96-Q114 WeakPolarHBondContact CA-O 3.38Å; I96-D115 HydrophobicContact CG1-CB 4.33Å
97M98.5Very high96Very high30 Ų3050.6 Ų50.615%0.14828%0.277CS..EExtended strand (participates in β ladder)trans-122.1131.9167.9-177.9-80.9-68.700109.5Y6 F7 Y112 R113 Q114Y6-M97 WeakPolarHBondContact O-CA 3.47Å; F7-M97 HydrophobicContact CD1-CB 3.89Å; F7-M97 HydrophobicContact CD1-CG 3.69Å; F7-M97 HydrophobicContact CE1-CB 4Å; F7-M97 HydrophobicContact CE1-CG 3.35Å; F7-M97 HydrophobicContact CZ-CG 3.95Å; M97-Y112 HydrophobicContact CE-CD1 4.42Å; M97-Y112 HydrophobicContact CE-CG 4.4Å; M97-Y112 HydrophobicContact SD-CG 4.47Å; M97-R113 CarbonylContact O-C 3.54Å; M97-R113 WeakPolarHBondContact O-CA 3.49Å; M97-Q114 HydrophobicContact CE-CB 4.32Å; M97-Q114 HydrophobicContact CE-CG 4.09Å; M97-Q114 PolarHBondContact N-O 3.42Å; M97-Q114 PolarHBondContact O-N 2.94Å
98Y98.3Very high96.2Very high16 Ų1649.9 Ų49.96%0.06326%0.264CS..EExtended strand (participates in β ladder)trans-147.3156.916868.8-88.7000111.2R5 Y6 F8 I96 Y112 Y158R5-Y98 WeakPolarHBondContact CA-O 3.22Å; Y6-Y98 HydrophobicContact CD2-CD2 4.38Å; Y6-Y98 AromaticContact CD2-CE2 3.6Å; Y6-Y98 HydrophobicContact CD2-CE2 3.6Å; Y6-Y98 AromaticContact CD2-CZ 3.86Å; Y6-Y98 HydrophobicContact CE2-CE2 4.4Å; Y6-Y98 HydrophobicContact CG-CE1 4.48Å; Y6-Y98 HydrophobicContact CG-CE2 4.05Å; Y6-Y98 AromaticContact CG-CZ 3.82Å; Y6-Y98 PolarHBondContact N-O 3.3Å; Y6-Y98 PolarHBondContact O-N 2.6Å; F8-Y98 HydrophobicContact CD2-CE1 4.3Å; F8-Y98 HydrophobicContact CE1-CE1 4.09Å; F8-Y98 AromaticContact CE2-CE1 3.58Å; F8-Y98 HydrophobicContact CE2-CE1 3.58Å; F8-Y98 AromaticContact CZ-CE1 3.46Å; F8-Y98 HydrophobicContact CZ-CE1 3.46Å; F8-Y98 VanDerWaalsContact CZ-CE1 3.46Å; F8-Y98 AromaticContact CZ-CZ 3.78Å; F8-Y98 WeakPolarHBondContact CZ-OH 3.32Å; I96-Y98 HydrophobicContact CG2-CD1 4.07Å; Y98-Y112 WeakPolarHBondContact CA-O 3.48Å; Y98-Y112 VanDerWaalsContact CB-O 3.22Å; Y98-Y112 WeakPolarHBondContact CB-O 3.37Å; Y98-Y158 AromaticContact CD2-CE1 3.83Å; Y98-Y158 HydrophobicContact CD2-CE1 3.83Å; Y98-Y158 AromaticContact CE2-CE1 3.67Å; Y98-Y158 HydrophobicContact CE2-CE1 3.67Å; Y98-Y158 AromaticContact CE2-CZ 3.93Å
99G98.3Very high96.6Very high0 Ų048.7 Ų48.70%026%0.261CS..EExtended strand (participates in β ladder)trans170.6178.5-174.700000113.3M4 G111 Y112 L159M4-G99 CarbonylContact O-C 3.58Å; M4-G99 WeakPolarHBondContact O-CA 3.17Å; G99-G111 CarbonylContact O-C 3.45Å; G99-G111 WeakPolarHBondContact O-CA 3.47Å; G99-Y112 PolarHBondContact N-O 2.85Å; G99-Y112 VanDerWaalsContact N-O 3.14Å; G99-Y112 PolarHBondContact O-N 3.43Å; G99-L159 WeakPolarHBondContact O-CD2 3.41Å
100C98.6Very high97Very high0 Ų046.1 Ų46.10%024%0.241CC..EExtended strand (participates in β ladder)trans-135.4149.5178.255.80000110.8S3 M4 F108 R110 C163S3-C100 CarbonylContact C-O 3.55Å; S3-C100 WeakPolarHBondContact CA-O 3.47Å; M4-C100 PolarHBondContact N-O 3.11Å; M4-C100 PolarHBondContact O-N 2.96Å; C100-F108 HydrophobicContact CB-CD2 4.4Å; C100-F108 HydrophobicContact CB-CE2 4.11Å; C100-R110 CarbonylContact C-O 3.47Å; C100-R110 VanDerWaalsContact CA-O 3.27Å; C100-R110 WeakPolarHBondContact CA-O 3.31Å; C100-C163 HydrophobicContact CB-CB 3.89Å; C100-C163 WeakPolarHBondContact CB-SG 3.23Å; C100-C163 PolarHBondContact N-SG 3.17Å; C100-C163 WeakPolarHBondContact SG-CB 3.5Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 2.84Å
101D98.3Very high97.2Very high26 Ų2645.5 Ų45.514%0.13923%0.234CC..EExtended strand (participates in β ladder)trans-110.1142.7170.9-59.8-14.4000109.3H2 S3 R5 L109 R110 Y112H2-D101 CarbonylContact O-C 3.59Å; H2-D101 WeakPolarHBondContact O-CA 3.17Å; S3-D101 WeakPolarHBondContact CB-OD1 3.44Å; R5-D101 IonicContact CZ-OD1 3.06Å; R5-D101 IonicContact NH2-OD1 2.68Å; R5-D101 PolarHBondContact NH2-OD1 3.24Å; R5-D101 IonicContact NH2-OD2 2.99Å; D101-L109 HydrophobicContact CB-CB 4.38Å; D101-L109 PolarHBondContact O-N 2.83Å; D101-R110 HydrophobicContact CB-CB 4.42Å; D101-R110 PolarHBondContact N-O 2.83Å; D101-R110 PolarHBondContact O-N 3.3Å; D101-Y112 VanDerWaalsContact CG-CE2 3.48Å; D101-Y112 WeakPolarHBondContact OD1-CE2 3.22Å; D101-Y112 VanDerWaalsContact OD2-CE2 3.22Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.26Å; D101-Y112 VanDerWaalsContact OD2-CZ 3.28Å; D101-Y112 PolarHBondContact OD2-OH 2.81Å
102V98.2Very high97.2Very high1 Ų143.5 Ų43.51%0.00622%0.215CC..EExtended strand (participates in β ladder)trans-124.5147.3174.3-610000111.5S1 H2 R107 V164 L167S1-V102 WeakPolarHBondContact CA-O 3.37Å; S1-V102 WeakPolarHBondContact CB-O 3.35Å; H2-V102 HydrophobicContact CB-CG2 4.03Å; H2-V102 PolarHBondContact N-O 3.46Å; H2-V102 PolarHBondContact O-N 3.35Å; V102-R107 CarbonylContact C-O 3.51Å; V102-R107 WeakPolarHBondContact CA-O 3.34Å; V102-R107 WeakPolarHBondContact CB-O 3.23Å; V102-V164 HydrophobicContact CG1-CB 4.42Å; V102-V164 HydrophobicContact CG1-CG1 3.94Å; V102-V164 HydrophobicContact CG1-CG2 4.09Å; V102-L167 HydrophobicContact CB-CD2 4.33Å; V102-L167 HydrophobicContact CG1-CD2 3.94Å; V102-L167 HydrophobicContact CG2-CD2 3.59Å; V102-L167 HydrophobicContact CG2-CG 4.19Å
103G96.6Very high97.2Very high2 Ų243.3 Ų43.32%0.02121%0.214CC..  trans-72.6176.5176.500000112.5D105 G106 R107 L109G103-D105 PolarHBondContact O-N 3.19Å; G103-G106 WeakPolarHBondContact O-CA 3.43Å; G103-G106 PolarHBondContact O-N 3.02Å; G103-R107 PolarHBondContact N-O 3.43Å; G103-L109 VanDerWaalsContact CA-CD1 3.47Å
104P93.2Very high97.2Very high119 Ų11945.5 Ų45.577%0.77322%0.222SC*.THydrogen-bonded Turntrans-59.2-26.6174.5-22.334.1000113.3G106P104-G106 PolarHBondContact O-N 3.39Å
105D93.3Very high97.2Very high96 Ų9646 Ų4651%0.51323%0.225SC..THydrogen-bonded Turntrans-84.15.4174.567.2-12000113.2G103 R107G103-D105 PolarHBondContact O-N 3.19Å; D105-R107 PolarHBondContact O-N 3.39Å; D105-R107 WeakPolarHBondContact OD1-CB 3.21Å; D105-R107 PolarHBondContact OD1-N 3.38Å; D105-R107 WeakPolarHBondContact OD2-CD 3.46Å; D105-R107 VanDerWaalsContact OD2-CG 3.27Å; D105-R107 WeakPolarHBondContact OD2-CG 3.29Å; D105-R107 IonicContact OD2-CZ 3.62Å; D105-R107 IonicContact OD2-NE 3.18Å; D105-R107 PolarHBondContact OD2-NE 2.84Å; D105-R107 IonicContact OD2-NH1 3.95Å
106G93.3Very high97.2Very high15 Ų1543 Ų4316%0.15521%0.214CC..SBendtrans72.26.7-177.900000114.3G103 P104 R168G103-G106 WeakPolarHBondContact O-CA 3.43Å; G103-G106 PolarHBondContact O-N 3.02Å; P104-G106 PolarHBondContact O-N 3.39Å; G106-R168 PolarHBondContact O-NE 3.4Å; G106-R168 PolarHBondContact O-NH2 3.15Å
107R96.4Very high97.2Very high169 Ų16943.2 Ų43.264%0.63821%0.214SC*.  trans-78.8148.7178.8-65.3-175-167.7168.62.6111.6V102 G103 D105 L109V102-R107 CarbonylContact C-O 3.51Å; V102-R107 WeakPolarHBondContact CA-O 3.34Å; V102-R107 WeakPolarHBondContact CB-O 3.23Å; G103-R107 PolarHBondContact N-O 3.43Å; D105-R107 PolarHBondContact O-N 3.39Å; D105-R107 WeakPolarHBondContact OD1-CB 3.21Å; D105-R107 PolarHBondContact OD1-N 3.38Å; D105-R107 WeakPolarHBondContact OD2-CD 3.46Å; D105-R107 VanDerWaalsContact OD2-CG 3.27Å; D105-R107 WeakPolarHBondContact OD2-CG 3.29Å; D105-R107 IonicContact OD2-CZ 3.62Å; D105-R107 IonicContact OD2-NE 3.18Å; D105-R107 PolarHBondContact OD2-NE 2.84Å; D105-R107 IonicContact OD2-NH1 3.95Å; R107-L109 PolarHBondContact O-N 2.8Å
108F98.1Very high97.2Very high61 Ų6144.6 Ų44.627%0.26822%0.222SC..EExtended strand (participates in β ladder)trans-55.9128.8175.8-178.9-103.1000111.1C100 R110 G111 L129 L159 E160 V164C100-F108 HydrophobicContact CB-CD2 4.4Å; C100-F108 HydrophobicContact CB-CE2 4.11Å; F108-R110 VanDerWaalsContact CE2-C 3.45Å; F108-R110 WeakPolarHBondContact CE2-O 3.34Å; F108-G111 VanDerWaalsContact CZ-N 3.26Å; F108-L129 HydrophobicContact CE1-CD1 3.97Å; F108-L129 HydrophobicContact CZ-CD1 3.69Å; F108-L159 WeakPolarHBondContact CE2-O 3.29Å; F108-E160 HydrophobicContact CD1-CG 4.1Å; F108-E160 HydrophobicContact CD2-CG 4.49Å; F108-E160 HydrophobicContact CE1-CG 3.87Å; F108-E160 HydrophobicContact CE2-CG 4.27Å; F108-E160 HydrophobicContact CG-CG 4.39Å; F108-E160 HydrophobicContact CZ-CG 3.95Å; F108-V164 HydrophobicContact CB-CG2 4.03Å; F108-V164 HydrophobicContact CD2-CG2 3.62Å; F108-V164 HydrophobicContact CG-CG2 4.3Å
109L97.4Very high97.1Very high105 Ų10546.7 Ų46.755%0.5525%0.248SC..EExtended strand (participates in β ladder)trans-109.5-47.5173.7-68-179000111.7D101 G103 R107D101-L109 HydrophobicContact CB-CB 4.38Å; D101-L109 PolarHBondContact O-N 2.83Å; G103-L109 VanDerWaalsContact CA-CD1 3.47Å; R107-L109 PolarHBondContact O-N 2.8Å
110R96.9Very high97.1Very high95 Ų9554.1 Ų54.136%0.35828%0.281SS..EExtended strand (participates in β ladder)trans-156.5147.7-172.8-172.4161.4171.6-178.8-2.4111.8C100 D101 F108 Y112C100-R110 CarbonylContact C-O 3.47Å; C100-R110 VanDerWaalsContact CA-O 3.27Å; C100-R110 WeakPolarHBondContact CA-O 3.31Å; D101-R110 HydrophobicContact CB-CB 4.42Å; D101-R110 PolarHBondContact N-O 2.83Å; D101-R110 PolarHBondContact O-N 3.3Å; F108-R110 VanDerWaalsContact CE2-C 3.45Å; F108-R110 WeakPolarHBondContact CE2-O 3.34Å; R110-Y112 HydrophobicContact CB-CE2 4.24Å; R110-Y112 VanDerWaalsContact CD-OH 3.28Å; R110-Y112 WeakPolarHBondContact CD-OH 3.36Å; R110-Y112 HydrophobicContact CG-CE1 4.09Å; R110-Y112 HydrophobicContact CG-CE2 3.94Å; R110-Y112 VanDerWaalsContact NE-CE1 3.34Å
111G97.6Very high97.1Very high5 Ų560.3 Ų60.35%0.05231%0.314CS..EExtended strand (participates in β ladder)trans-119.8152.6173.200000111G99 F108G99-G111 CarbonylContact O-C 3.45Å; G99-G111 WeakPolarHBondContact O-CA 3.47Å; F108-G111 VanDerWaalsContact CZ-N 3.26Å
112Y96.6Very high97.2Very high33 Ų3359.6 Ų59.613%0.12931%0.309CS..EExtended strand (participates in β ladder)trans-132.5141.1-178.8-53.3-92.8000110.3M97 Y98 G99 D101 R110M97-Y112 HydrophobicContact CE-CD1 4.42Å; M97-Y112 HydrophobicContact CE-CG 4.4Å; M97-Y112 HydrophobicContact SD-CG 4.47Å; Y98-Y112 WeakPolarHBondContact CA-O 3.48Å; Y98-Y112 VanDerWaalsContact CB-O 3.22Å; Y98-Y112 WeakPolarHBondContact CB-O 3.37Å; G99-Y112 PolarHBondContact N-O 2.85Å; G99-Y112 VanDerWaalsContact N-O 3.14Å; G99-Y112 PolarHBondContact O-N 3.43Å; D101-Y112 VanDerWaalsContact CG-CE2 3.48Å; D101-Y112 WeakPolarHBondContact OD1-CE2 3.22Å; D101-Y112 VanDerWaalsContact OD2-CE2 3.22Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.26Å; D101-Y112 VanDerWaalsContact OD2-CZ 3.28Å; D101-Y112 PolarHBondContact OD2-OH 2.81Å; R110-Y112 HydrophobicContact CB-CE2 4.24Å; R110-Y112 VanDerWaalsContact CD-OH 3.28Å; R110-Y112 WeakPolarHBondContact CD-OH 3.36Å; R110-Y112 HydrophobicContact CG-CE1 4.09Å; R110-Y112 HydrophobicContact CG-CE2 3.94Å; R110-Y112 VanDerWaalsContact NE-CE1 3.34Å
113R97.9Very high97.2Very high9 Ų959.7 Ų59.73%0.03431%0.31CS..EExtended strand (participates in β ladder)trans-151.4115.8160.9173.464.1-174-155.56.1107.7M97 D115 A124 L125 W132M97-R113 CarbonylContact O-C 3.54Å; M97-R113 WeakPolarHBondContact O-CA 3.49Å; R113-D115 IonicContact CZ-OD1 3.7Å; R113-D115 VanDerWaalsContact CZ-OD1 3.27Å; R113-D115 IonicContact CZ-OD2 2.81Å; R113-D115 IonicContact NE-OD1 2.78Å; R113-D115 PolarHBondContact NE-OD1 3.17Å; R113-D115 IonicContact NE-OD2 3.63Å; R113-D115 IonicContact NH2-OD1 3.85Å; R113-D115 PolarHBondContact NH2-OD1 2.92Å; R113-D115 IonicContact NH2-OD2 2.71Å; R113-D115 PolarHBondContact NH2-OD2 3.02Å; R113-A124 WeakPolarHBondContact O-CA 3.44Å; R113-L125 HydrophobicContact CB-CB 3.86Å; R113-L125 HydrophobicContact CB-CD2 4.21Å; R113-L125 PolarHBondContact O-N 2.87Å; R113-W132 HydrophobicContact CG-CH2 4.06Å; R113-W132 HydrophobicContact CG-CZ3 4.04Å
114Q98.3Very high97.3Very high80 Ų8061 Ų6137%0.37432%0.321SS..EExtended strand (participates in β ladder)trans-137.6131.3-177.5-61.8174.88.100108.7I96 M97 A124I96-Q114 CarbonylContact C-O 3.53Å; I96-Q114 WeakPolarHBondContact CA-O 3.38Å; M97-Q114 HydrophobicContact CE-CB 4.32Å; M97-Q114 HydrophobicContact CE-CG 4.09Å; M97-Q114 PolarHBondContact N-O 3.42Å; M97-Q114 PolarHBondContact O-N 2.94Å; Q114-A124 HydrophobicContact CG-CB 4Å
115D98.5Very high97.5Very high18 Ų1856 Ų5610%0.09629%0.287CS..EExtended strand (participates in β ladder)trans-122136.8179.9-59.324.3000107.4Q95 I96 R113 Y122 I123Q95-D115 CarbonylContact O-C 3.57Å; Q95-D115 WeakPolarHBondContact O-CA 3.39Å; I96-D115 HydrophobicContact CG1-CB 4.33Å; R113-D115 IonicContact CZ-OD1 3.7Å; R113-D115 VanDerWaalsContact CZ-OD1 3.27Å; R113-D115 IonicContact CZ-OD2 2.81Å; R113-D115 IonicContact NE-OD1 2.78Å; R113-D115 PolarHBondContact NE-OD1 3.17Å; R113-D115 IonicContact NE-OD2 3.63Å; R113-D115 IonicContact NH2-OD1 3.85Å; R113-D115 PolarHBondContact NH2-OD1 2.92Å; R113-D115 IonicContact NH2-OD2 2.71Å; R113-D115 PolarHBondContact NH2-OD2 3.02Å; D115-Y122 WeakPolarHBondContact O-CA 3.24Å; D115-Y122 VanDerWaalsContact O-CB 3.31Å; D115-Y122 WeakPolarHBondContact O-CB 3.27Å; D115-Y122 PolarHBondContact O-N 3.3Å; D115-I123 HydrophobicContact CB-CG2 4.02Å; D115-I123 PolarHBondContact N-O 2.68Å; D115-I123 PolarHBondContact O-N 3.42Å; D115-I123 VanDerWaalsContact O-N 3.08Å
116A98.8Very high97.8Very high18 Ų1853.5 Ų53.515%0.14927%0.274CS..EExtended strand (participates in β ladder)trans-127.8149.7179.900000110.4I94 Q95 K120I94-A116 WeakPolarHBondContact CA-O 3.44Å; Q95-A116 HydrophobicContact CB-CB 4.28Å; Q95-A116 PolarHBondContact N-O 2.95Å; Q95-A116 PolarHBondContact O-N 3.2Å; A116-K120 CarbonylContact C-O 3.52Å; A116-K120 WeakPolarHBondContact CA-O 3.39Å; A116-K120 VanDerWaalsContact CB-O 3.23Å; A116-K120 WeakPolarHBondContact CB-O 3.01Å
117Y98.6Very high97.9Very high10 Ų1059.4 Ų59.44%0.03930%0.297CS..EExtended strand (participates in β ladder)trans-130.4128.7179-174.2-120.4000110.3L77 L80 Y84 Q86 H92 T93 I94 G119 K120L77-Y117 HydrophobicContact CD2-CE2 4.36Å; L80-Y117 HydrophobicContact CB-CD1 4.4Å; L80-Y117 HydrophobicContact CB-CD2 4.17Å; L80-Y117 HydrophobicContact CB-CE1 4.04Å; L80-Y117 HydrophobicContact CB-CE2 3.81Å; L80-Y117 HydrophobicContact CB-CG 4.44Å; L80-Y117 HydrophobicContact CD1-CD2 3.48Å; L80-Y117 VanDerWaalsContact CD1-CD2 3.48Å; L80-Y117 HydrophobicContact CD1-CE2 3.87Å; L80-Y117 HydrophobicContact CD1-CG 3.87Å; L80-Y117 HydrophobicContact CG-CD2 4.44Å; Y84-Y117 AromaticContact CD2-CD1 3.71Å; Y84-Y117 HydrophobicContact CD2-CD1 3.71Å; Y84-Y117 AromaticContact CD2-CE1 3.49Å; Y84-Y117 HydrophobicContact CD2-CE1 3.49Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.49Å; Y84-Y117 AromaticContact CE2-CD1 3.49Å; Y84-Y117 HydrophobicContact CE2-CD1 3.49Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.49Å; Y84-Y117 AromaticContact CE2-CE1 3.81Å; Y84-Y117 HydrophobicContact CE2-CE1 3.81Å; Y84-Y117 HydrophobicContact CE2-CG 4.48Å; Y84-Y117 HydrophobicContact CG-CE1 4.36Å; Q86-Y117 PolarHBondContact OE1-OH 2.93Å; H92-Y117 HydrophobicContact CB-CE2 3.84Å; H92-Y117 WeakPolarHBondContact CB-OH 3.38Å; H92-Y117 AromaticContact ND1-CZ 3.92Å; H92-Y117 PolarHBondContact ND1-OH 3.2Å; T93-Y117 CarbonylContact O-C 3.58Å; T93-Y117 WeakPolarHBondContact O-CA 3.41Å; T93-Y117 VanDerWaalsContact O-CD2 3.23Å; T93-Y117 WeakPolarHBondContact O-CD2 3.46Å; I94-Y117 HydrophobicContact CG1-CD2 3.86Å; I94-Y117 HydrophobicContact CG1-CE2 4.28Å; Y117-G119 PolarHBondContact O-N 3.21Å; Y117-K120 PolarHBondContact N-O 2.84Å; Y117-K120 PolarHBondContact O-N 3.02Å
118D98Very high97.9Very high59 Ų5955.1 Ų55.132%0.31629%0.287SS..THydrogen-bonded Turntrans49.440.8-175.8-66.6-19.5000113.3Q86 H92 T93 K120Q86-D118 PolarHBondContact NE2-OD2 2.89Å; H92-D118 WeakPolarHBondContact CA-OD1 3.27Å; H92-D118 WeakPolarHBondContact CB-OD1 3Å; H92-D118 IonicContact CE1-OD2 3.6Å; H92-D118 IonicContact CG-OD1 3.68Å; H92-D118 IonicContact CG-OD2 3.37Å; H92-D118 IonicContact ND1-OD1 2.7Å; H92-D118 IonicContact ND1-OD2 3.28Å; H92-D118 PolarHBondContact ND1-OD2 3.19Å; T93-D118 PolarHBondContact N-OD1 3.26Å; T93-D118 PolarHBondContact O-N 3.32Å; D118-K120 VanDerWaalsContact C-N 3.28Å; D118-K120 PolarHBondContact O-N 2.92Å
119G97.3Very high97.9Very high59 Ų5952.5 Ų52.561%0.60828%0.276SS*.THydrogen-bonded Turntrans768178.400000115.1Y117Y117-G119 PolarHBondContact O-N 3.21Å
120K98.3Very high97.9Very high157 Ų15756 Ų5668%0.68328%0.282SS*.EExtended strand (participates in β ladder)trans-114.7146.3177.2-62.1178.7-176.9176.10110.7A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.52Å; A116-K120 WeakPolarHBondContact CA-O 3.39Å; A116-K120 VanDerWaalsContact CB-O 3.23Å; A116-K120 WeakPolarHBondContact CB-O 3.01Å; Y117-K120 PolarHBondContact N-O 2.84Å; Y117-K120 PolarHBondContact O-N 3.02Å; D118-K120 VanDerWaalsContact C-N 3.28Å; D118-K120 PolarHBondContact O-N 2.92Å; K120-Y122 PolarHBondContact O-N 3.2Å
121D98.6Very high97.9Very high129 Ų12953.2 Ų53.269%0.6928%0.277SS*.EExtended strand (participates in β ladder)trans-53.5135.2173.5-69-24.2000110.6A135D121-A135 HydrophobicContact CB-CB 4.22Å; D121-A135 WeakPolarHBondContact O-CB 3.29Å
122Y98.7Very high97.9Very high11 Ų1153.1 Ų53.14%0.04328%0.275CS..EExtended strand (participates in β ladder)trans-114.7-63178.3-179.9-108.6000110.4L80 Y84 D115 K120 A135 A138 A139 T142L80-Y122 HydrophobicContact CD2-CD2 4.34Å; L80-Y122 HydrophobicContact CD2-CE1 3.8Å; L80-Y122 HydrophobicContact CD2-CE2 3.58Å; L80-Y122 VanDerWaalsContact CD2-OH 3.27Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.37Å; Y84-Y122 HydrophobicContact CE2-CD2 4.34Å; Y84-Y122 HydrophobicContact CE2-CE2 4.03Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.27Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.38Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.29Å; D115-Y122 WeakPolarHBondContact O-CA 3.24Å; D115-Y122 VanDerWaalsContact O-CB 3.31Å; D115-Y122 WeakPolarHBondContact O-CB 3.27Å; D115-Y122 PolarHBondContact O-N 3.3Å; K120-Y122 PolarHBondContact O-N 3.2Å; Y122-A135 WeakPolarHBondContact O-CB 3.33Å; Y122-A135 PolarHBondContact O-N 3.1Å; Y122-A138 HydrophobicContact CE2-CB 4.46Å; Y122-A138 PolarHBondContact OH-O 2.73Å; Y122-A139 HydrophobicContact CD2-CB 3.78Å; Y122-A139 HydrophobicContact CE1-CB 4.43Å; Y122-A139 VanDerWaalsContact CE2-CA 3.49Å; Y122-A139 HydrophobicContact CE2-CB 3.64Å; Y122-A139 HydrophobicContact CG-CB 4.24Å; Y122-A139 WeakPolarHBondContact O-CB 3.4Å; Y122-T142 HydrophobicContact CE1-CG2 4.17Å; Y122-T142 WeakPolarHBondContact OH-CB 3.31Å; Y122-T142 PolarHBondContact OH-OG1 2.85Å
123I98.7Very high98Very high4 Ų455.1 Ų55.12%0.02129%0.29CS..EExtended strand (participates in β ladder)trans-148.8141.1178.5-163.1173.3000111.3D115 W132 T133 T142 K143 W146D115-I123 HydrophobicContact CB-CG2 4.02Å; D115-I123 PolarHBondContact N-O 2.68Å; D115-I123 PolarHBondContact O-N 3.42Å; D115-I123 VanDerWaalsContact O-N 3.08Å; I123-W132 HydrophobicContact CD1-CB 4.15Å; I123-W132 HydrophobicContact CD1-CD2 4.47Å; I123-W132 HydrophobicContact CD1-CE3 4.29Å; I123-W132 HydrophobicContact CD1-CG 4.44Å; I123-W132 HydrophobicContact CG1-CB 4.27Å; I123-W132 HydrophobicContact CG1-CE3 4.13Å; I123-T133 CarbonylContact C-O 3.55Å; I123-T133 WeakPolarHBondContact CA-O 3.23Å; I123-T133 WeakPolarHBondContact CG1-O 3.27Å; I123-T142 HydrophobicContact CD1-CG2 4.06Å; I123-K143 HydrophobicContact CD1-CB 3.9Å; I123-W146 HydrophobicContact CD1-CE3 4.06Å; I123-W146 HydrophobicContact CD1-CZ3 4.29Å; I123-W146 HydrophobicContact CG2-CH2 4.07Å; I123-W146 HydrophobicContact CG2-CZ3 3.8Å
124A98.7Very high98Very high30 Ų3055.4 Ų55.425%0.24830%0.295CS..EExtended strand (participates in β ladder)trans-132.9140-179.700000111.9R113 Q114 W132 T133R113-A124 WeakPolarHBondContact O-CA 3.44Å; Q114-A124 HydrophobicContact CG-CB 4Å; A124-W132 WeakPolarHBondContact O-CA 3.29Å; A124-T133 PolarHBondContact N-O 2.98Å; A124-T133 PolarHBondContact O-N 3.33Å
125L98.6Very high98Very high13 Ų1354.5 Ų54.57%0.06830%0.301CS..EExtended strand (participates in β ladder)trans-74.5127.9169.1-175.264.8000108.7R113 L129 W132 A152 R155 L159R113-L125 HydrophobicContact CB-CB 3.86Å; R113-L125 HydrophobicContact CB-CD2 4.21Å; R113-L125 PolarHBondContact O-N 2.87Å; L125-L129 HydrophobicContact CD2-CB 4.5Å; L125-L129 HydrophobicContact CD2-CD2 3.73Å; L125-L129 HydrophobicContact CG-CD2 4.23Å; L125-W132 HydrophobicContact CB-CE3 3.94Å; L125-W132 HydrophobicContact CB-CH2 4.02Å; L125-W132 HydrophobicContact CB-CZ3 3.58Å; L125-W132 HydrophobicContact CD1-CD2 4.1Å; L125-W132 HydrophobicContact CD1-CE3 4.24Å; L125-W132 HydrophobicContact CD1-CH2 4.02Å; L125-W132 HydrophobicContact CD1-CZ2 3.87Å; L125-W132 HydrophobicContact CD1-CZ3 4.19Å; L125-W132 HydrophobicContact CG-CH2 4.47Å; L125-W132 HydrophobicContact CG-CZ3 4.44Å; L125-A152 HydrophobicContact CD1-CB 4Å; L125-R155 HydrophobicContact CD2-CB 4.11Å; L125-L159 HydrophobicContact CD2-CD1 3.86Å
126N98.3Very high98Very high44 Ų4456.4 Ų56.424%0.23531%0.311CS..  trans-71.6162.8179.3-69.2-29000111.4D128 L129 S131 T133N126-D128 WeakPolarHBondContact CB-OD1 3.46Å; N126-D128 PolarHBondContact O-N 3.13Å; N126-D128 VanDerWaalsContact O-N 3.11Å; N126-L129 PolarHBondContact O-N 2.96Å; N126-S131 WeakPolarHBondContact CB-O 3.42Å; N126-S131 WeakPolarHBondContact CB-OG 3.41Å; N126-S131 PolarHBondContact N-O 3.46Å; N126-S131 PolarHBondContact ND2-O 3.47Å; N126-S131 PolarHBondContact ND2-OG 2.84Å; N126-T133 PolarHBondContact ND2-OG1 3.01Å; N126-T133 PolarHBondContact OD1-OG1 2.97Å
127Q96Very high98Very high139 Ų13962.6 Ų62.665%0.6534%0.339SS*.THydrogen-bonded Turntrans-60.7-21.8-179.4-67.8-179.9-4.600113.4L129Q127-L129 PolarHBondContact O-N 3.06Å
128D96.5Very high97.9Very high79 Ų7962.6 Ų62.642%0.42234%0.341SS..THydrogen-bonded Turntrans-71.2-10.3174.5685.4000113.7N126 R130 S131N126-D128 WeakPolarHBondContact CB-OD1 3.46Å; N126-D128 PolarHBondContact O-N 3.13Å; N126-D128 VanDerWaalsContact O-N 3.11Å; D128-R130 WeakPolarHBondContact O-CG 3.43Å; D128-R130 PolarHBondContact O-N 3.29Å; D128-R130 VanDerWaalsContact O-N 3.16Å; D128-R130 PolarHBondContact OD1-N 2.73Å; D128-S131 VanDerWaalsContact CG-OG 3.27Å; D128-S131 PolarHBondContact OD1-N 3.4Å; D128-S131 PolarHBondContact OD1-OG 2.89Å; D128-S131 WeakPolarHBondContact OD2-CB 3.35Å; D128-S131 PolarHBondContact OD2-OG 3.14Å
129L97.4Very high97.9Very high5 Ų559.8 Ų59.83%0.02633%0.326CS..SBendtrans5426-174.7-51.3178000114F108 L125 N126 Q127 R156 L159 E160F108-L129 HydrophobicContact CE1-CD1 3.97Å; F108-L129 HydrophobicContact CZ-CD1 3.69Å; L125-L129 HydrophobicContact CD2-CB 4.5Å; L125-L129 HydrophobicContact CD2-CD2 3.73Å; L125-L129 HydrophobicContact CG-CD2 4.23Å; N126-L129 PolarHBondContact O-N 2.96Å; Q127-L129 PolarHBondContact O-N 3.06Å; L129-R156 HydrophobicContact CB-CB 4.13Å; L129-R156 HydrophobicContact CB-CG 4Å; L129-R156 HydrophobicContact CD1-CG 4.1Å; L129-L159 HydrophobicContact CD2-CD1 4.11Å; L129-E160 HydrophobicContact CD1-CG 4.09Å
130R96.9Very high98Very high179 Ų17959.8 Ų59.868%0.67531%0.31SS*.SBendtrans-128.9-31.7-175.9-69.9173.1-169.7-144.93.2112.3D128 A152D128-R130 WeakPolarHBondContact O-CG 3.43Å; D128-R130 PolarHBondContact O-N 3.29Å; D128-R130 VanDerWaalsContact O-N 3.16Å; D128-R130 PolarHBondContact OD1-N 2.73Å; R130-A152 WeakPolarHBondContact O-CB 3.39Å
131S97.2Very high98Very high36 Ų3655.3 Ų55.325%0.25229%0.293SS..  trans-118159.4-175.464.60000112.3N126 D128N126-S131 WeakPolarHBondContact CB-O 3.42Å; N126-S131 WeakPolarHBondContact CB-OG 3.41Å; N126-S131 PolarHBondContact N-O 3.46Å; N126-S131 PolarHBondContact ND2-O 3.47Å; N126-S131 PolarHBondContact ND2-OG 2.84Å; D128-S131 VanDerWaalsContact CG-OG 3.27Å; D128-S131 PolarHBondContact OD1-N 3.4Å; D128-S131 PolarHBondContact OD1-OG 2.89Å; D128-S131 WeakPolarHBondContact OD2-CB 3.35Å; D128-S131 PolarHBondContact OD2-OG 3.14Å
132W98.6Very high98Very high3 Ų350 Ų501%0.01127%0.265CS..EExtended strand (participates in β ladder)trans-117.7141.5-179-60.592.2000111.6R113 I123 A124 L125 K143 W146 A151 A152 R155R113-W132 HydrophobicContact CG-CH2 4.06Å; R113-W132 HydrophobicContact CG-CZ3 4.04Å; I123-W132 HydrophobicContact CD1-CB 4.15Å; I123-W132 HydrophobicContact CD1-CD2 4.47Å; I123-W132 HydrophobicContact CD1-CE3 4.29Å; I123-W132 HydrophobicContact CD1-CG 4.44Å; I123-W132 HydrophobicContact CG1-CB 4.27Å; I123-W132 HydrophobicContact CG1-CE3 4.13Å; A124-W132 WeakPolarHBondContact O-CA 3.29Å; L125-W132 HydrophobicContact CB-CE3 3.94Å; L125-W132 HydrophobicContact CB-CH2 4.02Å; L125-W132 HydrophobicContact CB-CZ3 3.58Å; L125-W132 HydrophobicContact CD1-CD2 4.1Å; L125-W132 HydrophobicContact CD1-CE3 4.24Å; L125-W132 HydrophobicContact CD1-CH2 4.02Å; L125-W132 HydrophobicContact CD1-CZ2 3.87Å; L125-W132 HydrophobicContact CD1-CZ3 4.19Å; L125-W132 HydrophobicContact CG-CH2 4.47Å; L125-W132 HydrophobicContact CG-CZ3 4.44Å; W132-K143 HydrophobicContact CB-CD 4.34Å; W132-K143 HydrophobicContact CB-CG 4.16Å; W132-K143 VanDerWaalsContact O-CE 3.25Å; W132-K143 WeakPolarHBondContact O-CE 3.17Å; W132-K143 PolarHBondContact O-NZ 2.9Å; W132-W146 AromaticContact CD2-CE3 3.83Å; W132-W146 HydrophobicContact CD2-CE3 3.83Å; W132-W146 HydrophobicContact CD2-CZ3 4.32Å; W132-W146 AromaticContact CE2-CE3 3.69Å; W132-W146 AromaticContact CE3-CE3 3.76Å; W132-W146 HydrophobicContact CE3-CE3 3.76Å; W132-W146 AromaticContact CE3-CZ3 3.77Å; W132-W146 HydrophobicContact CE3-CZ3 3.77Å; W132-W146 AromaticContact CH2-CE3 3.48Å; W132-W146 HydrophobicContact CH2-CE3 3.48Å; W132-W146 VanDerWaalsContact CH2-CE3 3.48Å; W132-W146 HydrophobicContact CH2-CH2 4.47Å; W132-W146 AromaticContact CH2-CZ3 3.38Å; W132-W146 HydrophobicContact CH2-CZ3 3.38Å; W132-W146 HydrophobicContact CZ2-CD2 4.47Å; W132-W146 AromaticContact CZ2-CE3 3.52Å; W132-W146 HydrophobicContact CZ2-CE3 3.52Å; W132-W146 AromaticContact CZ2-CZ3 3.96Å; W132-W146 HydrophobicContact CZ2-CZ3 3.96Å; W132-W146 AromaticContact CZ3-CE3 3.61Å; W132-W146 HydrophobicContact CZ3-CE3 3.61Å; W132-W146 HydrophobicContact CZ3-CH2 4.47Å; W132-W146 AromaticContact CZ3-CZ3 3.28Å; W132-W146 HydrophobicContact CZ3-CZ3 3.28Å; W132-A151 HydrophobicContact CZ2-CB 4.4Å; W132-A152 HydrophobicContact CZ2-CB 4.35Å; W132-R155 HydrophobicContact CH2-CG 4.27Å; W132-R155 HydrophobicContact CZ2-CG 4.44Å
133T98.6Very high98Very high75 Ų7551.7 Ų51.746%0.4627%0.273SS..EExtended strand (participates in β ladder)trans-104.8121.9168.6-65.40000108.9I123 A124 N126I123-T133 CarbonylContact C-O 3.55Å; I123-T133 WeakPolarHBondContact CA-O 3.23Å; I123-T133 WeakPolarHBondContact CG1-O 3.27Å; A124-T133 PolarHBondContact N-O 2.98Å; A124-T133 PolarHBondContact O-N 3.33Å; N126-T133 PolarHBondContact ND2-OG1 3.01Å; N126-T133 PolarHBondContact OD1-OG1 2.97Å
134A98.6Very high98Very high16 Ų1659.1 Ų59.113%0.13230%0.301CS..EExtended strand (participates in β ladder)trans-102.4134.2177.300000109.3A139 Q140 K143A134-A139 HydrophobicContact CB-CB 3.69Å; A134-Q140 HydrophobicContact CB-CG 4.25Å; A134-K143 HydrophobicContact CB-CB 4.28Å; A134-K143 HydrophobicContact CB-CD 4.22Å
135A98.4Very high97.9Very high60 Ų6063.3 Ų63.350%0.49631%0.313SS..SBendtrans-76.6-31.5-174.700000113.4D121 Y122D121-A135 HydrophobicContact CB-CB 4.22Å; D121-A135 WeakPolarHBondContact O-CB 3.29Å; Y122-A135 WeakPolarHBondContact O-CB 3.33Å; Y122-A135 PolarHBondContact O-N 3.1Å
136D98Very high97.9Very high58 Ų5865.6 Ų65.631%0.3132%0.321SS..SBendtrans-148.8-175.8-178.667.329.1000113Y84 A138 A139 Q140Y84-D136 WeakPolarHBondContact CE1-OD2 3.4Å; Y84-D136 VanDerWaalsContact CZ-OD2 3.32Å; Y84-D136 VanDerWaalsContact OH-CG 3.23Å; Y84-D136 PolarHBondContact OH-OD1 2.94Å; Y84-D136 VanDerWaalsContact OH-OD1 3.14Å; Y84-D136 PolarHBondContact OH-OD2 3.08Å; D136-A138 VanDerWaalsContact C-N 3.32Å; D136-A138 PolarHBondContact O-N 3.19Å; D136-A138 WeakPolarHBondContact OD1-CA 3.45Å; D136-A138 WeakPolarHBondContact OD1-CB 3.4Å; D136-A138 PolarHBondContact OD1-N 2.94Å; D136-A139 PolarHBondContact O-N 3.19Å; D136-A139 PolarHBondContact OD1-N 3.35Å; D136-Q140 WeakPolarHBondContact O-CG 3.42Å; D136-Q140 PolarHBondContact O-N 3.17Å
137M97.6Very high97.9Very high149 Ų14967.4 Ų67.473%0.73433%0.328SS*.Hα-helixtrans-65.1-29.7-178.8-69.3-58.9-64.300114.1Q140M137-Q140 WeakPolarHBondContact O-CB 3.12Å
138A97.7Very high98Very high10 Ų1064.5 Ų64.58%0.08333%0.328CS..Hα-helixtrans-71.8-43.8175.200000110Y84 Y122 D136 Q140 I141Y84-A138 HydrophobicContact CD1-CB 4.15Å; Y84-A138 HydrophobicContact CD2-CB 4.4Å; Y84-A138 HydrophobicContact CE1-CB 3.6Å; Y84-A138 HydrophobicContact CE2-CB 3.87Å; Y84-A138 VanDerWaalsContact CZ-CB 3.44Å; Y122-A138 HydrophobicContact CE2-CB 4.46Å; Y122-A138 PolarHBondContact OH-O 2.73Å; D136-A138 VanDerWaalsContact C-N 3.32Å; D136-A138 PolarHBondContact O-N 3.19Å; D136-A138 WeakPolarHBondContact OD1-CA 3.45Å; D136-A138 WeakPolarHBondContact OD1-CB 3.4Å; D136-A138 PolarHBondContact OD1-N 2.94Å; A138-Q140 PolarHBondContact O-N 3.09Å; A138-I141 VanDerWaalsContact O-CB 3.26Å; A138-I141 WeakPolarHBondContact O-CB 3.35Å; A138-I141 PolarHBondContact O-N 2.79Å
139A98.4Very high98Very high0 Ų065.2 Ų65.20%034%0.335CS..Hα-helixtrans-60.9-30.4174.700000113.4Y122 A134 D136 I141 T142 K143Y122-A139 HydrophobicContact CD2-CB 3.78Å; Y122-A139 HydrophobicContact CE1-CB 4.43Å; Y122-A139 VanDerWaalsContact CE2-CA 3.49Å; Y122-A139 HydrophobicContact CE2-CB 3.64Å; Y122-A139 HydrophobicContact CG-CB 4.24Å; Y122-A139 WeakPolarHBondContact O-CB 3.4Å; A134-A139 HydrophobicContact CB-CB 3.69Å; D136-A139 PolarHBondContact O-N 3.19Å; D136-A139 PolarHBondContact OD1-N 3.35Å; A139-I141 PolarHBondContact O-N 2.93Å; A139-T142 PolarHBondContact O-N 3.22Å; A139-T142 VanDerWaalsContact O-N 3.14Å; A139-K143 PolarHBondContact O-N 3.38Å
140Q98.5Very high98Very high59 Ų5970.6 Ų70.628%0.27636%0.36SS..Hα-helixtrans-59.3-30.5172.6-68.2-68.9-17.500112.5A134 D136 M137 A138 K143 R144A134-Q140 HydrophobicContact CB-CG 4.25Å; D136-Q140 WeakPolarHBondContact O-CG 3.42Å; D136-Q140 PolarHBondContact O-N 3.17Å; M137-Q140 WeakPolarHBondContact O-CB 3.12Å; A138-Q140 PolarHBondContact O-N 3.09Å; Q140-K143 PolarHBondContact O-N 2.81Å; Q140-R144 WeakPolarHBondContact O-CG 3.42Å; Q140-R144 PolarHBondContact O-N 2.89Å; Q140-R144 VanDerWaalsContact O-N 3.09Å
141I98.2Very high98Very high62 Ų6262.7 Ų62.732%0.31833%0.332SS..Hα-helixtrans-66.1-47.1175.9-54.9172.2000109.7Y83 A138 A139 K145Y83-I141 HydrophobicContact CD1-CD1 4.21Å; Y83-I141 HydrophobicContact CD2-CD1 4.35Å; Y83-I141 HydrophobicContact CE1-CD1 4.37Å; Y83-I141 HydrophobicContact CE1-CG2 4.17Å; Y83-I141 HydrophobicContact CE2-CB 4.02Å; Y83-I141 HydrophobicContact CE2-CG2 3.96Å; Y83-I141 HydrophobicContact CG-CD1 4.21Å; Y83-I141 WeakPolarHBondContact OH-CG2 3.46Å; A138-I141 VanDerWaalsContact O-CB 3.26Å; A138-I141 WeakPolarHBondContact O-CB 3.35Å; A138-I141 PolarHBondContact O-N 2.79Å; A139-I141 PolarHBondContact O-N 2.93Å; I141-K145 WeakPolarHBondContact O-CG 3.27Å; I141-K145 PolarHBondContact O-N 2.82Å
142T98.3Very high98.1Very high18 Ų1861.3 Ų61.311%0.1132%0.323CS..Hα-helixtrans-62.8-44.4175.4-68.60000111.4Y122 I123 A139 R144 K145 W146Y122-T142 HydrophobicContact CE1-CG2 4.17Å; Y122-T142 WeakPolarHBondContact OH-CB 3.31Å; Y122-T142 PolarHBondContact OH-OG1 2.85Å; I123-T142 HydrophobicContact CD1-CG2 4.06Å; A139-T142 PolarHBondContact O-N 3.22Å; A139-T142 VanDerWaalsContact O-N 3.14Å; T142-R144 PolarHBondContact O-N 2.71Å; T142-K145 WeakPolarHBondContact O-CB 3.42Å; T142-K145 PolarHBondContact O-N 2.89Å; T142-K145 VanDerWaalsContact O-N 3.15Å; T142-W146 HydrophobicContact CG2-CD2 3.82Å; T142-W146 HydrophobicContact CG2-CE3 4.32Å; T142-W146 HydrophobicContact CG2-CG 4.15Å; T142-W146 HydrophobicContact CG2-CH2 4.47Å; T142-W146 HydrophobicContact CG2-CZ2 3.99Å; T142-W146 WeakPolarHBondContact O-CB 3.38Å; T142-W146 PolarHBondContact O-N 2.88Å
143K98.6Very high98Very high47 Ų4766.2 Ų66.220%0.20435%0.346CS..Hα-helixtrans-52.4-52.6177.1174.7171.3175.7171.10111.8I123 W132 A134 A139 Q140 K145 W146 E147I123-K143 HydrophobicContact CD1-CB 3.9Å; W132-K143 HydrophobicContact CB-CD 4.34Å; W132-K143 HydrophobicContact CB-CG 4.16Å; W132-K143 VanDerWaalsContact O-CE 3.25Å; W132-K143 WeakPolarHBondContact O-CE 3.17Å; W132-K143 PolarHBondContact O-NZ 2.9Å; A134-K143 HydrophobicContact CB-CB 4.28Å; A134-K143 HydrophobicContact CB-CD 4.22Å; A139-K143 PolarHBondContact O-N 3.38Å; Q140-K143 PolarHBondContact O-N 2.81Å; K143-K145 VanDerWaalsContact C-N 3.33Å; K143-K145 PolarHBondContact O-N 3.44Å; K143-W146 PolarHBondContact O-N 2.87Å; K143-E147 WeakPolarHBondContact CE-OE1 3.26Å; K143-E147 HydrophobicContact CG-CG 4.38Å; K143-E147 IonicContact NZ-OE1 3.9Å; K143-E147 WeakPolarHBondContact O-CB 3.25Å; K143-E147 WeakPolarHBondContact O-CG 3.46Å; K143-E147 PolarHBondContact O-N 2.87Å
144R98.6Very high97.8Very high159 Ų15969.4 Ų69.460%0.636%0.356SS*.Hα-helixtrans-59.9-41.6178.9-68.5170.3-168.6163.43.9112.4Q140 T142 A148Q140-R144 WeakPolarHBondContact O-CG 3.42Å; Q140-R144 PolarHBondContact O-N 2.89Å; Q140-R144 VanDerWaalsContact O-N 3.09Å; T142-R144 PolarHBondContact O-N 2.71Å; R144-A148 WeakPolarHBondContact O-CB 3.4Å; R144-A148 PolarHBondContact O-N 3.21Å
145K97.9Very high97.7Very high118 Ų11872.3 Ų72.351%0.51336%0.363SS..Hα-helixtrans-62.7-43.6176.9-74-179.9174.7-175.60111.7Y83 I141 T142 K143 V149Y83-K145 PolarHBondContact OH-NZ 2.8Å; I141-K145 WeakPolarHBondContact O-CG 3.27Å; I141-K145 PolarHBondContact O-N 2.82Å; T142-K145 WeakPolarHBondContact O-CB 3.42Å; T142-K145 PolarHBondContact O-N 2.89Å; T142-K145 VanDerWaalsContact O-N 3.15Å; K143-K145 VanDerWaalsContact C-N 3.33Å; K143-K145 PolarHBondContact O-N 3.44Å; K145-V149 WeakPolarHBondContact O-CG2 3.48Å; K145-V149 PolarHBondContact O-N 3.25Å
146W98Very high97.7Very high61 Ų6172.7 Ų72.723%0.23135%0.352CS..Hα-helixtrans-71.4-37.1-179.5-77.610.6000112.8I123 W132 T142 K143 V149 H150 A151I123-W146 HydrophobicContact CD1-CE3 4.06Å; I123-W146 HydrophobicContact CD1-CZ3 4.29Å; I123-W146 HydrophobicContact CG2-CH2 4.07Å; I123-W146 HydrophobicContact CG2-CZ3 3.8Å; W132-W146 AromaticContact CD2-CE3 3.83Å; W132-W146 HydrophobicContact CD2-CE3 3.83Å; W132-W146 HydrophobicContact CD2-CZ3 4.32Å; W132-W146 AromaticContact CE2-CE3 3.69Å; W132-W146 AromaticContact CE3-CE3 3.76Å; W132-W146 HydrophobicContact CE3-CE3 3.76Å; W132-W146 AromaticContact CE3-CZ3 3.77Å; W132-W146 HydrophobicContact CE3-CZ3 3.77Å; W132-W146 AromaticContact CH2-CE3 3.48Å; W132-W146 HydrophobicContact CH2-CE3 3.48Å; W132-W146 VanDerWaalsContact CH2-CE3 3.48Å; W132-W146 HydrophobicContact CH2-CH2 4.47Å; W132-W146 AromaticContact CH2-CZ3 3.38Å; W132-W146 HydrophobicContact CH2-CZ3 3.38Å; W132-W146 HydrophobicContact CZ2-CD2 4.47Å; W132-W146 AromaticContact CZ2-CE3 3.52Å; W132-W146 HydrophobicContact CZ2-CE3 3.52Å; W132-W146 AromaticContact CZ2-CZ3 3.96Å; W132-W146 HydrophobicContact CZ2-CZ3 3.96Å; W132-W146 AromaticContact CZ3-CE3 3.61Å; W132-W146 HydrophobicContact CZ3-CE3 3.61Å; W132-W146 HydrophobicContact CZ3-CH2 4.47Å; W132-W146 AromaticContact CZ3-CZ3 3.28Å; W132-W146 HydrophobicContact CZ3-CZ3 3.28Å; T142-W146 HydrophobicContact CG2-CD2 3.82Å; T142-W146 HydrophobicContact CG2-CE3 4.32Å; T142-W146 HydrophobicContact CG2-CG 4.15Å; T142-W146 HydrophobicContact CG2-CH2 4.47Å; T142-W146 HydrophobicContact CG2-CZ2 3.99Å; T142-W146 WeakPolarHBondContact O-CB 3.38Å; T142-W146 PolarHBondContact O-N 2.88Å; K143-W146 PolarHBondContact O-N 2.87Å; W146-V149 PolarHBondContact O-N 2.93Å; W146-H150 PolarHBondContact O-N 2.88Å; W146-A151 HydrophobicContact CB-CB 3.85Å; W146-A151 HydrophobicContact CG-CB 4.07Å; W146-A151 WeakPolarHBondContact O-CB 3.32Å; W146-A151 PolarHBondContact O-N 2.91Å
147E98.1Very high97.6Very high83 Ų8374.5 Ų74.539%0.38837%0.365SS..Hα-helixtrans-65.2-42.2173.6-73.3173.2162.200111.6K143 V149 H150K143-E147 WeakPolarHBondContact CE-OE1 3.26Å; K143-E147 HydrophobicContact CG-CG 4.38Å; K143-E147 IonicContact NZ-OE1 3.9Å; K143-E147 WeakPolarHBondContact O-CB 3.25Å; K143-E147 WeakPolarHBondContact O-CG 3.46Å; K143-E147 PolarHBondContact O-N 2.87Å; E147-V149 PolarHBondContact O-N 2.8Å; E147-H150 PolarHBondContact O-N 2.93Å; E147-H150 VanDerWaalsContact O-N 3.08Å
148A98Very high97.6Very high78 Ų7869.3 Ų69.365%0.64534%0.338SS*.Hα-helixtrans-62.2-23.5178.700000114.1R144R144-A148 WeakPolarHBondContact O-CB 3.4Å; R144-A148 PolarHBondContact O-N 3.21Å
149V97.6Very high97.6Very high94 Ų9468.9 Ų68.957%0.5733%0.334SS*.THydrogen-bonded Turntrans-109.712.4177.5-55.60000112.9K145 W146 E147 A151K145-V149 WeakPolarHBondContact O-CG2 3.48Å; K145-V149 PolarHBondContact O-N 3.25Å; W146-V149 PolarHBondContact O-N 2.93Å; E147-V149 PolarHBondContact O-N 2.8Å; V149-A151 HydrophobicContact CG2-CB 4.17Å; V149-A151 PolarHBondContact O-N 2.8Å
150H96.7Very high97.6Very high118 Ų11873.3 Ų73.355%0.54636%0.355SS..THydrogen-bonded Turntrans52.138.3-179.7-55.8-77.1000113.7W146 E147 A152 E153W146-H150 PolarHBondContact O-N 2.88Å; E147-H150 PolarHBondContact O-N 2.93Å; E147-H150 VanDerWaalsContact O-N 3.08Å; H150-A152 PolarHBondContact O-N 2.88Å; H150-A152 VanDerWaalsContact O-N 3.08Å; H150-E153 HydrophobicContact CB-CG 4.22Å; H150-E153 WeakPolarHBondContact O-CB 3.36Å; H150-E153 PolarHBondContact O-N 2.93Å
151A97.2Very high97.6Very high12 Ų1271.6 Ų71.610%0.09935%0.353CS..Hα-helixtrans-58-29.1-175.300000113.3W132 W146 V149 E153 Q154 R155W132-A151 HydrophobicContact CZ2-CB 4.4Å; W146-A151 HydrophobicContact CB-CB 3.85Å; W146-A151 HydrophobicContact CG-CB 4.07Å; W146-A151 WeakPolarHBondContact O-CB 3.32Å; W146-A151 PolarHBondContact O-N 2.91Å; V149-A151 HydrophobicContact CG2-CB 4.17Å; V149-A151 PolarHBondContact O-N 2.8Å; A151-E153 VanDerWaalsContact C-N 3.29Å; A151-E153 PolarHBondContact O-N 3.13Å; A151-Q154 PolarHBondContact O-N 3.25Å; A151-R155 WeakPolarHBondContact O-CG 3.49Å; A151-R155 PolarHBondContact O-N 3.42Å; A151-R155 VanDerWaalsContact O-N 3.14Å
152A97.8Very high97.5Very high7 Ų777 Ų776%0.05837%0.369CS..Hα-helixtrans-60.5-37.5175.900000112.1L125 R130 W132 H150 R155 R156L125-A152 HydrophobicContact CD1-CB 4Å; R130-A152 WeakPolarHBondContact O-CB 3.39Å; W132-A152 HydrophobicContact CZ2-CB 4.35Å; H150-A152 PolarHBondContact O-N 2.88Å; H150-A152 VanDerWaalsContact O-N 3.08Å; A152-R155 PolarHBondContact O-N 3.24Å; A152-R156 WeakPolarHBondContact O-CB 3.35Å; A152-R156 PolarHBondContact O-N 2.7Å
153E96.8Very high97.5Very high107 Ų10776.1 Ų76.150%0.536%0.364SS..Hα-helixtrans-66-43.4-179.4-62.4-176.5169.800111.5H150 A151 R155 R156 V157H150-E153 HydrophobicContact CB-CG 4.22Å; H150-E153 WeakPolarHBondContact O-CB 3.36Å; H150-E153 PolarHBondContact O-N 2.93Å; A151-E153 VanDerWaalsContact C-N 3.29Å; A151-E153 PolarHBondContact O-N 3.13Å; E153-R155 VanDerWaalsContact C-N 3.31Å; E153-R155 PolarHBondContact O-N 3.28Å; E153-R156 PolarHBondContact O-N 3.09Å; E153-V157 WeakPolarHBondContact O-CG2 3.28Å; E153-V157 PolarHBondContact O-N 2.65Å
154Q94.6Very high97.5Very high142 Ų14274 Ų7466%0.66436%0.356SS*.Hα-helixtrans-62-40.5175.4-64.4-178.1-10.500111.6A151 Y158A151-Q154 PolarHBondContact O-N 3.25Å; Q154-Y158 PolarHBondContact O-N 2.98Å
155R96.9Very high97.4Very high76 Ų7671.1 Ų71.129%0.28735%0.352SS..Hα-helixtrans-66-44.6175.8-66.2-61.7175.5-162-4.4111.3L125 W132 A151 A152 E153 V157 Y158 L159L125-R155 HydrophobicContact CD2-CB 4.11Å; W132-R155 HydrophobicContact CH2-CG 4.27Å; W132-R155 HydrophobicContact CZ2-CG 4.44Å; A151-R155 WeakPolarHBondContact O-CG 3.49Å; A151-R155 PolarHBondContact O-N 3.42Å; A151-R155 VanDerWaalsContact O-N 3.14Å; A152-R155 PolarHBondContact O-N 3.24Å; E153-R155 VanDerWaalsContact C-N 3.31Å; E153-R155 PolarHBondContact O-N 3.28Å; R155-V157 PolarHBondContact O-N 3.14Å; R155-Y158 PolarHBondContact O-N 3.26Å; R155-L159 HydrophobicContact CB-CD1 4.5Å; R155-L159 WeakPolarHBondContact O-CB 3.47Å; R155-L159 WeakPolarHBondContact O-CG 3.41Å; R155-L159 PolarHBondContact O-N 3.13Å
156R97.8Very high97.4Very high68 Ų6866.1 Ų66.126%0.25733%0.334SS..Hα-helixtrans-57-48.1176.4-175.1-17964.8173.2-2.4111.9L129 A152 E153 Y158 L159 E160L129-R156 HydrophobicContact CB-CB 4.13Å; L129-R156 HydrophobicContact CB-CG 4Å; L129-R156 HydrophobicContact CD1-CG 4.1Å; A152-R156 WeakPolarHBondContact O-CB 3.35Å; A152-R156 PolarHBondContact O-N 2.7Å; E153-R156 PolarHBondContact O-N 3.09Å; R156-Y158 VanDerWaalsContact C-N 3.27Å; R156-Y158 PolarHBondContact O-N 3.5Å; R156-L159 PolarHBondContact O-N 2.84Å; R156-L159 VanDerWaalsContact O-N 3.13Å; R156-E160 HydrophobicContact CG-CG 4.02Å; R156-E160 WeakPolarHBondContact CG-OE1 3.36Å; R156-E160 WeakPolarHBondContact CG-OE2 3.34Å; R156-E160 WeakPolarHBondContact O-CB 3.19Å; R156-E160 PolarHBondContact O-N 3.31Å
157V97.4Very high97.4Very high97 Ų9763.2 Ų63.259%0.58832%0.323SS*.Hα-helixtrans-58-40.3178.4170.90000111.9E153 R155 G161E153-V157 WeakPolarHBondContact O-CG2 3.28Å; E153-V157 PolarHBondContact O-N 2.65Å; R155-V157 PolarHBondContact O-N 3.14Å; V157-G161 PolarHBondContact O-N 2.88Å
158Y97.1Very high97.4Very high39 Ų3964.5 Ų64.515%0.15332%0.324CS..Iπ-helixtrans-67.6-47.5174.5173.4-93.9000112.2Y98 Q154 R155 R156 R162 C163Y98-Y158 AromaticContact CD2-CE1 3.83Å; Y98-Y158 HydrophobicContact CD2-CE1 3.83Å; Y98-Y158 AromaticContact CE2-CE1 3.67Å; Y98-Y158 HydrophobicContact CE2-CE1 3.67Å; Y98-Y158 AromaticContact CE2-CZ 3.93Å; Q154-Y158 PolarHBondContact O-N 2.98Å; R155-Y158 PolarHBondContact O-N 3.26Å; R156-Y158 VanDerWaalsContact C-N 3.27Å; R156-Y158 PolarHBondContact O-N 3.5Å; Y158-R162 HydrophobicContact CD2-CB 3.86Å; Y158-R162 HydrophobicContact CE2-CB 4.09Å; Y158-R162 PolarHBondContact O-N 3.42Å; Y158-R162 VanDerWaalsContact O-N 3.15Å; Y158-C163 HydrophobicContact CD1-CB 4.33Å; Y158-C163 HydrophobicContact CE1-CB 3.93Å; Y158-C163 WeakPolarHBondContact O-CB 3.22Å; Y158-C163 PolarHBondContact O-N 3.27Å
159L98.3Very high97.3Very high2 Ų266.7 Ų66.71%0.0132%0.316CS..Iπ-helixtrans-69.2-41.2-173-69.5171.8000112.9G99 F108 L125 L129 R155 R156G99-L159 WeakPolarHBondContact O-CD2 3.41Å; F108-L159 WeakPolarHBondContact CE2-O 3.29Å; L125-L159 HydrophobicContact CD2-CD1 3.86Å; L129-L159 HydrophobicContact CD2-CD1 4.11Å; R155-L159 HydrophobicContact CB-CD1 4.5Å; R155-L159 WeakPolarHBondContact O-CB 3.47Å; R155-L159 WeakPolarHBondContact O-CG 3.41Å; R155-L159 PolarHBondContact O-N 3.13Å; R156-L159 PolarHBondContact O-N 2.84Å; R156-L159 VanDerWaalsContact O-N 3.13Å
160E98Very high97.3Very high92 Ų9262.8 Ų62.843%0.4329%0.291SS..Iπ-helixtrans-81.5-24.2179.7-67.4178.7173.600112.8F108 L129 R156F108-E160 HydrophobicContact CD1-CG 4.1Å; F108-E160 HydrophobicContact CD2-CG 4.49Å; F108-E160 HydrophobicContact CE1-CG 3.87Å; F108-E160 HydrophobicContact CE2-CG 4.27Å; F108-E160 HydrophobicContact CG-CG 4.39Å; F108-E160 HydrophobicContact CZ-CG 3.95Å; L129-E160 HydrophobicContact CD1-CG 4.09Å; R156-E160 HydrophobicContact CG-CG 4.02Å; R156-E160 WeakPolarHBondContact CG-OE1 3.36Å; R156-E160 WeakPolarHBondContact CG-OE2 3.34Å; R156-E160 WeakPolarHBondContact O-CB 3.19Å; R156-E160 PolarHBondContact O-N 3.31Å
161G97.5Very high97.3Very high24 Ų2457.9 Ų57.925%0.24727%0.269CS..Iπ-helixtrans-107.1-91.9-178.800000112.5V157 C163 V164 D165V157-G161 PolarHBondContact O-N 2.88Å; G161-C163 VanDerWaalsContact C-N 3.25Å; G161-C163 PolarHBondContact O-N 2.85Å; G161-C163 VanDerWaalsContact O-N 3.1Å; G161-V164 WeakPolarHBondContact O-CB 3.08Å; G161-V164 PolarHBondContact O-N 2.71Å; G161-D165 PolarHBondContact O-N 2.86Å
162R96.7Very high97.2Very high174 Ų17463.2 Ų63.266%0.65729%0.292SS*.Iπ-helixtrans-53.8-37.1-170.7-72.6-168.9-72.2177.2-1.1114.3Y158 G166Y158-R162 HydrophobicContact CD2-CB 3.86Å; Y158-R162 HydrophobicContact CE2-CB 4.09Å; Y158-R162 PolarHBondContact O-N 3.42Å; Y158-R162 VanDerWaalsContact O-N 3.15Å; R162-G166 PolarHBondContact O-N 2.88Å
163C98.1Very high97.1Very high0 Ų065 Ų650%030%0.3CS..Hα-helixtrans-65.2-47.3177-174.80000111.3M4 C100 Y158 G161 G166 L167M4-C163 HydrophobicContact CE-CB 4.18Å; M4-C163 WeakPolarHBondContact CE-O 3.44Å; M4-C163 VanDerWaalsContact CE-SG 3.54Å; C100-C163 HydrophobicContact CB-CB 3.89Å; C100-C163 WeakPolarHBondContact CB-SG 3.23Å; C100-C163 PolarHBondContact N-SG 3.17Å; C100-C163 WeakPolarHBondContact SG-CB 3.5Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 2.84Å; Y158-C163 HydrophobicContact CD1-CB 4.33Å; Y158-C163 HydrophobicContact CE1-CB 3.93Å; Y158-C163 WeakPolarHBondContact O-CB 3.22Å; Y158-C163 PolarHBondContact O-N 3.27Å; G161-C163 VanDerWaalsContact C-N 3.25Å; G161-C163 PolarHBondContact O-N 2.85Å; G161-C163 VanDerWaalsContact O-N 3.1Å; C163-G166 PolarHBondContact O-N 2.81Å; C163-L167 WeakPolarHBondContact O-CB 3.35Å; C163-L167 PolarHBondContact O-N 3.02Å
164V98.4Very high97.1Very high4 Ų460.1 Ų60.12%0.02428%0.278CS..Hα-helixtrans-64.4-44.4178.6174.30000111V102 F108 G161 L167 R168V102-V164 HydrophobicContact CG1-CB 4.42Å; V102-V164 HydrophobicContact CG1-CG1 3.94Å; V102-V164 HydrophobicContact CG1-CG2 4.09Å; F108-V164 HydrophobicContact CB-CG2 4.03Å; F108-V164 HydrophobicContact CD2-CG2 3.62Å; F108-V164 HydrophobicContact CG-CG2 4.3Å; G161-V164 WeakPolarHBondContact O-CB 3.08Å; G161-V164 PolarHBondContact O-N 2.71Å; V164-L167 PolarHBondContact O-N 3.06Å; V164-R168 WeakPolarHBondContact O-CG 3.37Å; V164-R168 PolarHBondContact O-N 2.84Å
165D97.7Very high97.1Very high97 Ų9758.6 Ų58.652%0.51927%0.269SS..Hα-helixtrans-63.4-43.7178.6-66.4-27000111.5G161 R168 R169G161-D165 PolarHBondContact O-N 2.86Å; D165-R168 PolarHBondContact O-N 2.83Å; D165-R169 WeakPolarHBondContact O-CB 3.34Å; D165-R169 PolarHBondContact O-N 2.82Å
166G96.8Very high96.9Very high14 Ų1463.6 Ų63.614%0.14430%0.296CS..Hα-helixtrans-60.7-48.4174.200000112.2R162 C163 R168 R169 Y170R162-G166 PolarHBondContact O-N 2.88Å; C163-G166 PolarHBondContact O-N 2.81Å; G166-R168 PolarHBondContact O-N 3.22Å; G166-R169 WeakPolarHBondContact O-CB 3.32Å; G166-R169 PolarHBondContact O-N 2.55Å; G166-Y170 VanDerWaalsContact O-CD2 3.23Å; G166-Y170 WeakPolarHBondContact O-CD2 3.46Å; G166-Y170 PolarHBondContact O-N 2.9Å
167L98.1Very high96.6Very high0 Ų062.5 Ų62.50%030%0.297CS..Hα-helixtrans-60-45.3178.3175.953.2000111.8H2 M4 V27 V102 C163 V164 R169 Y170 L171H2-L167 HydrophobicContact CB-CD1 4.38Å; H2-L167 HydrophobicContact CB-CD2 4.48Å; M4-L167 HydrophobicContact CB-CB 4.06Å; M4-L167 HydrophobicContact CB-CD1 4.05Å; M4-L167 HydrophobicContact CB-CD2 4.17Å; M4-L167 HydrophobicContact CB-CG 4.31Å; M4-L167 HydrophobicContact CE-CB 4.43Å; V27-L167 HydrophobicContact CG1-CD1 3.57Å; V27-L167 HydrophobicContact CG2-CD1 4.26Å; V102-L167 HydrophobicContact CB-CD2 4.33Å; V102-L167 HydrophobicContact CG1-CD2 3.94Å; V102-L167 HydrophobicContact CG2-CD2 3.59Å; V102-L167 HydrophobicContact CG2-CG 4.19Å; C163-L167 WeakPolarHBondContact O-CB 3.35Å; C163-L167 PolarHBondContact O-N 3.02Å; V164-L167 PolarHBondContact O-N 3.06Å; L167-R169 VanDerWaalsContact C-N 3.34Å; L167-R169 PolarHBondContact O-N 3.12Å; L167-Y170 PolarHBondContact O-N 3.46Å; L167-L171 HydrophobicContact CD1-CD1 3.82Å; L167-L171 HydrophobicContact CD1-CD2 4.43Å; L167-L171 HydrophobicContact CD1-CG 3.86Å; L167-L171 HydrophobicContact CG-CD1 3.95Å; L167-L171 HydrophobicContact CG-CG 4.44Å; L167-L171 WeakPolarHBondContact O-CB 3.34Å; L167-L171 VanDerWaalsContact O-CG 3.27Å; L167-L171 WeakPolarHBondContact O-CG 3.24Å; L167-L171 PolarHBondContact O-N 2.71Å
168R97.2Very high96.4Very high109 Ų10958.1 Ų58.141%0.41127%0.27SS..Hα-helixtrans-59.6-44.7175.9-73.5174.1-178.1172.1-0.3111.9G106 V164 D165 G166 Y170 L171 E172G106-R168 PolarHBondContact O-NE 3.4Å; G106-R168 PolarHBondContact O-NH2 3.15Å; V164-R168 WeakPolarHBondContact O-CG 3.37Å; V164-R168 PolarHBondContact O-N 2.84Å; D165-R168 PolarHBondContact O-N 2.83Å; G166-R168 PolarHBondContact O-N 3.22Å; R168-Y170 VanDerWaalsContact C-N 3.34Å; R168-Y170 PolarHBondContact O-N 3.36Å; R168-L171 PolarHBondContact O-N 2.82Å; R168-E172 PolarHBondContact O-N 2.81Å; R168-E172 VanDerWaalsContact O-N 3.09Å
169R96.3Very high96.2Very high124 Ų12460.4 Ų60.447%0.46828%0.282SS..Hα-helixtrans-60.2-44.9176.6-177.2177.6-175.8-159.1-8.2111.3E54 D165 G166 L167 E172 N173E54-R169 IonicContact OE1-CZ 2.93Å; E54-R169 IonicContact OE1-NE 3.21Å; E54-R169 PolarHBondContact OE1-NE 3.42Å; E54-R169 IonicContact OE1-NH1 3.34Å; E54-R169 PolarHBondContact OE1-NH1 2.97Å; E54-R169 IonicContact OE1-NH2 3Å; E54-R169 PolarHBondContact OE1-NH2 3.04Å; E54-R169 IonicContact OE2-CZ 3.04Å; E54-R169 IonicContact OE2-NH1 2.98Å; E54-R169 PolarHBondContact OE2-NH1 3.44Å; E54-R169 IonicContact OE2-NH2 2.66Å; E54-R169 PolarHBondContact OE2-NH2 3.39Å; D165-R169 WeakPolarHBondContact O-CB 3.34Å; D165-R169 PolarHBondContact O-N 2.82Å; G166-R169 WeakPolarHBondContact O-CB 3.32Å; G166-R169 PolarHBondContact O-N 2.55Å; L167-R169 VanDerWaalsContact C-N 3.34Å; L167-R169 PolarHBondContact O-N 3.12Å; R169-E172 PolarHBondContact O-N 2.98Å; R169-N173 WeakPolarHBondContact O-CB 3.35Å; R169-N173 PolarHBondContact O-N 3.19Å; R169-N173 PolarHBondContact O-OD1 3.45Å
170Y97.3Very high96Very high12 Ų1264 Ų645%0.04730%0.296CS..Hα-helixtrans-69.2-36.3-179.7-60.1-26.2000113M4 V27 F32 W50 I51 Y58 G166 L167 R168 E172 N173 G174 L178M4-Y170 HydrophobicContact SD-CD2 3.7Å; M4-Y170 HydrophobicContact SD-CE2 3.63Å; V27-Y170 HydrophobicContact CG2-CD2 4.11Å; F32-Y170 HydrophobicContact CE2-CD2 4.13Å; F32-Y170 AromaticContact CE2-CE2 3.66Å; F32-Y170 HydrophobicContact CE2-CE2 3.66Å; F32-Y170 HydrophobicContact CZ-CD2 4.24Å; F32-Y170 AromaticContact CZ-CE2 3.88Å; F32-Y170 HydrophobicContact CZ-CE2 3.88Å; W50-Y170 HydrophobicContact CH2-CG 4.4Å; W50-Y170 HydrophobicContact CZ3-CD1 4.01Å; W50-Y170 HydrophobicContact CZ3-CD2 4.44Å; W50-Y170 AromaticContact CZ3-CG 3.77Å; W50-Y170 HydrophobicContact CZ3-CG 3.77Å; I51-Y170 HydrophobicContact CD1-CD1 3.69Å; I51-Y170 HydrophobicContact CD1-CE1 3.29Å; I51-Y170 HydrophobicContact CD1-CG 4.48Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.43Å; Y58-Y170 VanDerWaalsContact CZ-OH 3.27Å; Y58-Y170 PolarHBondContact OH-OH 3.2Å; G166-Y170 VanDerWaalsContact O-CD2 3.23Å; G166-Y170 WeakPolarHBondContact O-CD2 3.46Å; G166-Y170 PolarHBondContact O-N 2.9Å; L167-Y170 PolarHBondContact O-N 3.46Å; R168-Y170 VanDerWaalsContact C-N 3.34Å; R168-Y170 PolarHBondContact O-N 3.36Å; Y170-E172 VanDerWaalsContact C-N 3.3Å; Y170-E172 PolarHBondContact O-N 3.46Å; Y170-N173 PolarHBondContact O-N 2.84Å; Y170-G174 PolarHBondContact O-N 3.03Å; Y170-L178 WeakPolarHBondContact O-CD1 3.4Å
171L96.9Very high95.9Very high15 Ų1562.3 Ų62.38%0.07929%0.292CS..Hα-helixtrans-64.8-33.4173.5-72.2168.5000112.8H2 V27 L167 R168 K175 L178 Q179H2-L171 HydrophobicContact CB-CD1 3.68Å; H2-L171 HydrophobicContact CB-CD2 4.03Å; H2-L171 HydrophobicContact CB-CG 4.43Å; V27-L171 HydrophobicContact CG1-CD2 4.1Å; L167-L171 HydrophobicContact CD1-CD1 3.82Å; L167-L171 HydrophobicContact CD1-CD2 4.43Å; L167-L171 HydrophobicContact CD1-CG 3.86Å; L167-L171 HydrophobicContact CG-CD1 3.95Å; L167-L171 HydrophobicContact CG-CG 4.44Å; L167-L171 WeakPolarHBondContact O-CB 3.34Å; L167-L171 VanDerWaalsContact O-CG 3.27Å; L167-L171 WeakPolarHBondContact O-CG 3.24Å; L167-L171 PolarHBondContact O-N 2.71Å; R168-L171 PolarHBondContact O-N 2.82Å; L171-K175 VanDerWaalsContact O-CA 3.24Å; L171-K175 WeakPolarHBondContact O-CA 3.36Å; L171-K175 PolarHBondContact O-N 3.06Å; L171-K175 VanDerWaalsContact O-N 3.16Å; L171-L178 HydrophobicContact CD2-CB 4.13Å; L171-L178 HydrophobicContact CD2-CD1 4.29Å; L171-Q179 PolarHBondContact O-NE2 3.37Å; L171-Q179 VanDerWaalsContact O-NE2 3.07Å
172E96Very high95.8Very high125 Ų12563.5 Ų63.558%0.58429%0.292SS*.Hα-helixtrans-73.1-49174-171.460-152.200110.8R168 R169 Y170 G174 K175R168-E172 PolarHBondContact O-N 2.81Å; R168-E172 VanDerWaalsContact O-N 3.09Å; R169-E172 PolarHBondContact O-N 2.98Å; Y170-E172 VanDerWaalsContact C-N 3.3Å; Y170-E172 PolarHBondContact O-N 3.46Å; E172-G174 VanDerWaalsContact C-N 3.31Å; E172-G174 PolarHBondContact O-N 2.86Å; E172-K175 WeakPolarHBondContact O-CB 3.47Å; E172-K175 PolarHBondContact O-N 2.83Å
173N96.2Very high95.9Very high45 Ų4558.4 Ų58.424%0.24128%0.282CS..Hα-helixtrans-57.7-42.9178.1-68.7-2.6000112.6W50 Q53 R169 Y170W50-N173 HydrophobicContact CB-CB 4.5Å; Q53-N173 PolarHBondContact NE2-ND2 3.17Å; Q53-N173 PolarHBondContact NE2-OD1 3.45Å; R169-N173 WeakPolarHBondContact O-CB 3.35Å; R169-N173 PolarHBondContact O-N 3.19Å; R169-N173 PolarHBondContact O-OD1 3.45Å; Y170-N173 PolarHBondContact O-N 2.84Å
174G95.6Very high95.9Very high3 Ų358.8 Ų58.83%0.03128%0.284CS..THydrogen-bonded Turntrans-102.420.2-175.100000113.8Y170 E172 E176 T177 L178Y170-G174 PolarHBondContact O-N 3.03Å; E172-G174 VanDerWaalsContact C-N 3.31Å; E172-G174 PolarHBondContact O-N 2.86Å; G174-E176 VanDerWaalsContact C-N 3.29Å; G174-E176 PolarHBondContact O-N 2.85Å; G174-E176 VanDerWaalsContact O-N 3.16Å; G174-T177 PolarHBondContact O-N 2.83Å; G174-L178 WeakPolarHBondContact O-CB 3.4Å; G174-L178 PolarHBondContact O-N 2.9Å
175K94.4Very high95.8Very high110 Ų11066.1 Ų66.148%0.47832%0.316SS..Hα-helixtrans-48.6-46.3-171.2-175.9175.3-174.21740113.9L171 E172 T177 Q179L171-K175 VanDerWaalsContact O-CA 3.24Å; L171-K175 WeakPolarHBondContact O-CA 3.36Å; L171-K175 PolarHBondContact O-N 3.06Å; L171-K175 VanDerWaalsContact O-N 3.16Å; E172-K175 WeakPolarHBondContact O-CB 3.47Å; E172-K175 PolarHBondContact O-N 2.83Å; K175-T177 PolarHBondContact O-N 2.8Å; K175-Q179 WeakPolarHBondContact O-CB 3.45Å; K175-Q179 PolarHBondContact O-N 2.85Å; K175-Q179 VanDerWaalsContact O-N 3.14Å
176E92.3Very high95.8Very high182 Ų18263.2 Ų63.285%0.8530%0.302SS*.Hα-helixtrans-65.1-24-179.4-62.7-175.2166.500113.7G174G174-E176 VanDerWaalsContact C-N 3.29Å; G174-E176 PolarHBondContact O-N 2.85Å; G174-E176 VanDerWaalsContact O-N 3.16Å
177T92.1Very high95.7Very high45 Ų4566.3 Ų66.328%0.27631%0.312SS..Hα-helixtrans-102.6-43.3-178.3-53.80000112.2G174 K175 R180G174-T177 PolarHBondContact O-N 2.83Å; K175-T177 PolarHBondContact O-N 2.8Å; T177-R180 WeakPolarHBondContact O-CD 3.16Å; T177-R180 VanDerWaalsContact O-CG 3.27Å; T177-R180 WeakPolarHBondContact O-CG 3.31Å
178L93.6Very high95.6Very high4 Ų467.6 Ų67.62%0.02132%0.319CS..Hα-helixtrans-83.7-29.3-172.3-64.4172.4000112.8V27 T30 W50 Y170 L171 G174V27-L178 HydrophobicContact CB-CD1 4.28Å; V27-L178 HydrophobicContact CB-CD2 4.13Å; V27-L178 HydrophobicContact CG1-CD1 3.88Å; V27-L178 HydrophobicContact CG1-CD2 4.07Å; T30-L178 HydrophobicContact CG2-CD2 4.15Å; W50-L178 HydrophobicContact CD2-CD1 4.41Å; W50-L178 HydrophobicContact CH2-CD1 4.24Å; W50-L178 HydrophobicContact CZ2-CD1 3.83Å; W50-L178 HydrophobicContact CZ2-CD2 3.99Å; W50-L178 HydrophobicContact CZ2-CG 4.28Å; Y170-L178 WeakPolarHBondContact O-CD1 3.4Å; L171-L178 HydrophobicContact CD2-CB 4.13Å; L171-L178 HydrophobicContact CD2-CD1 4.29Å; G174-L178 WeakPolarHBondContact O-CB 3.4Å; G174-L178 PolarHBondContact O-N 2.9Å
179Q92.4Very high95.4Very high87 Ų8764 Ų6441%0.40731%0.309SS..SBendtrans-103.913178.9-54.3179.232.900112.1L171 K175L171-Q179 PolarHBondContact O-NE2 3.37Å; L171-Q179 VanDerWaalsContact O-NE2 3.07Å; K175-Q179 WeakPolarHBondContact O-CB 3.45Å; K175-Q179 PolarHBondContact O-N 2.85Å; K175-Q179 VanDerWaalsContact O-N 3.14Å
180R94.3Very high95.3Very high78 Ų7861 Ų6129%0.29430%0.3SS..  trans-76.3158.8171.781.6-171.8171.5178.14.1110.2T177 D182 Y208T177-R180 WeakPolarHBondContact O-CD 3.16Å; T177-R180 VanDerWaalsContact O-CG 3.27Å; T177-R180 WeakPolarHBondContact O-CG 3.31Å; R180-D182 IonicContact CZ-OD2 3.6Å; R180-D182 IonicContact NE-OD2 3.7Å; R180-D182 PolarHBondContact NE-OD2 2.71Å; R180-Y208 HydrophobicContact CG-CD1 3.76Å; R180-Y208 HydrophobicContact CG-CE1 4.2Å; R180-Y208 HydrophobicContact CG-CG 4.48Å; R180-Y208 WeakPolarHBondContact O-CD1 3.34Å
181T95.3Very high95.1Very high56 Ų5664.1 Ų64.134%0.34432%0.315SS..  trans-137.1115.3170.6-35.60000108.6Y208 E263T181-Y208 WeakPolarHBondContact CA-O 3.46Å; T181-Y208 WeakPolarHBondContact CG2-O 3.45Å; T181-E263 HydrophobicContact CG2-CB 4.11Å; T181-E263 HydrophobicContact CG2-CG 4.21Å
182D96.5Very high94.9Very high50 Ų5068 Ų6827%0.26734%0.341SS..BIsolated β-bridgetrans-103.9114.2-179.1-62.1-37.2000107.8R180 F207 Y208 H262R180-D182 IonicContact CZ-OD2 3.6Å; R180-D182 IonicContact NE-OD2 3.7Å; R180-D182 PolarHBondContact NE-OD2 2.71Å; D182-F207 WeakPolarHBondContact O-CA 3.49Å; D182-F207 WeakPolarHBondContact O-CB 3.34Å; D182-Y208 PolarHBondContact N-O 3.09Å; D182-Y208 PolarHBondContact O-N 3.5Å; D182-Y208 VanDerWaalsContact O-N 3.1Å; D182-H262 PolarHBondContact O-CE1 2.73Å; D182-H262 VanDerWaalsContact O-CE1 3.3Å
183P97.6Very high94.7Very high66 Ų6666.7 Ų66.743%0.42934%0.337SS..  trans-68.9146.8-178.726.4-33.3000111.5K185 L265P183-K185 PolarHBondContact O-N 2.74Å; P183-L265 HydrophobicContact CB-CD2 3.92Å
184P98.1Very high94.5Very high8 Ų867 Ų675%0.05234%0.343CS..  trans-66.4130.9179.327.6-34.9000112T186 A204 F207 I212 V260 H262 L265P184-T186 HydrophobicContact CB-CG2 4.1Å; P184-T186 HydrophobicContact CG-CG2 4.29Å; P184-T186 PolarHBondContact O-N 2.68Å; P184-A204 HydrophobicContact CB-CB 3.84Å; P184-F207 HydrophobicContact CB-CB 3.86Å; P184-F207 HydrophobicContact CB-CD1 3.91Å; P184-F207 HydrophobicContact CB-CG 4.15Å; P184-I212 HydrophobicContact CB-CD1 4.03Å; P184-I212 HydrophobicContact CG-CD1 4.07Å; P184-V260 HydrophobicContact CG-CG1 3.95Å; P184-H262 HydrophobicContact CG-CB 4.11Å; P184-L265 HydrophobicContact CG-CD1 3.84Å; P184-L265 HydrophobicContact CG-CD2 4.42Å; P184-L265 HydrophobicContact CG-CG 4.2Å
185K97.9Very high94.1Very high158 Ų15874 Ų7469%0.68738%0.38SS*.EExtended strand (participates in β ladder)trans-76.6110.8163.8-63.1177.3-173.6170.50107.7P183 L205P183-K185 PolarHBondContact O-N 2.74Å; K185-L205 PolarHBondContact N-O 3.06Å; K185-L205 PolarHBondContact O-N 3.22Å
186T97.1Very high94Very high37 Ų3775.6 Ų75.623%0.22739%0.388CS..EExtended strand (participates in β ladder)trans-106.2143.2-174.855.60000112P184 W203 A204 V260 L269 L271P184-T186 HydrophobicContact CB-CG2 4.1Å; P184-T186 HydrophobicContact CG-CG2 4.29Å; P184-T186 PolarHBondContact O-N 2.68Å; T186-W203 WeakPolarHBondContact CA-O 3.45Å; T186-W203 WeakPolarHBondContact CB-O 3.48Å; T186-A204 HydrophobicContact CG2-CB 4.36Å; T186-V260 HydrophobicContact CG2-CB 4.5Å; T186-V260 HydrophobicContact CG2-CG1 4.25Å; T186-V260 HydrophobicContact CG2-CG2 4.1Å; T186-L269 HydrophobicContact CG2-CD1 4.41Å; T186-L271 HydrophobicContact CG2-CD1 4.09Å
187H94.7Very high94.1Very high78 Ų7871.2 Ų71.236%0.36137%0.368SS..EExtended strand (participates in β ladder)trans-155.9162.8171.367.1-77.3000109.9W203H187-W203 AromaticContact CD2-CD1 3.95Å; H187-W203 WeakPolarHBondContact CE1-CB 2.88Å; H187-W203 AromaticContact CE1-CD1 3.86Å; H187-W203 AromaticContact CE1-CG 3.56Å; H187-W203 PolarHBondContact N-O 3.09Å; H187-W203 AromaticContact NE2-CD1 3.45Å; H187-W203 AromaticContact NE2-CG 3.61Å; H187-W203 PolarHBondContact O-N 2.8Å
188M95.3Very high94.2Very high28 Ų2869.1 Ų69.114%0.13836%0.355CS..EExtended strand (participates in β ladder)trans-113.4146.5176.6-70.7-177.359.400110.7L200 R201 W216 L271 W273M188-L200 HydrophobicContact CE-CB 4.4Å; M188-L200 HydrophobicContact CE-CD1 4.21Å; M188-L200 HydrophobicContact CE-CD2 4.35Å; M188-R201 CarbonylContact C-O 3.53Å; M188-R201 WeakPolarHBondContact CA-O 3.26Å; M188-W216 HydrophobicContact CE-CH2 3.4Å; M188-W216 VanDerWaalsContact CE-CH2 3.4Å; M188-W216 HydrophobicContact CE-CZ2 4.32Å; M188-W216 HydrophobicContact CE-CZ3 4.12Å; M188-W216 HydrophobicContact SD-CH2 4.49Å; M188-L271 HydrophobicContact CG-CB 4.24Å; M188-L271 HydrophobicContact SD-CB 3.74Å; M188-W273 HydrophobicContact CB-CE3 3.94Å; M188-W273 HydrophobicContact CB-CZ3 4.35Å; M188-W273 HydrophobicContact CE-CB 3.78Å; M188-W273 PolarHBondContact SD-N 3.18Å
189T94.6Very high94.3Very high34 Ų3470 Ų7021%0.20936%0.361CS..EExtended strand (participates in β ladder)trans-127.6141.5175.550.30000109H191 R201 W203T189-H191 VanDerWaalsContact CB-CE1 3.48Å; T189-H191 WeakPolarHBondContact CB-CE1 3.33Å; T189-H191 PolarHBondContact OG1-CE1 2.96Å; T189-H191 VanDerWaalsContact OG1-CE1 3.31Å; T189-R201 PolarHBondContact N-O 3.03Å; T189-R201 PolarHBondContact O-N 2.79Å; T189-R201 WeakPolarHBondContact OG1-CB 3.37Å; T189-R201 PolarHBondContact OG1-O 2.88Å; T189-W203 PolarHBondContact OG1-NE1 3.05Å
190H93.8Very high94.5Very high59 Ų5965.9 Ų65.927%0.27334%0.341SS..EExtended strand (participates in β ladder)trans-119.5123.6-177.8172.7-90.6000109A198 L200 E253 W273H190-A198 WeakPolarHBondContact NE2-CB 3.38Å; H190-L200 HydrophobicContact CB-CD2 4.07Å; H190-E253 IonicContact NE2-OE1 3.99Å; H190-W273 HydrophobicContact CB-CD2 4.17Å; H190-W273 HydrophobicContact CB-CE3 4.15Å; H190-W273 HydrophobicContact CB-CH2 3.37Å; H190-W273 HydrophobicContact CB-CZ2 3.34Å; H190-W273 HydrophobicContact CB-CZ3 3.78Å; H190-W273 AromaticContact CG-CZ2 3.92Å
191H93.1Very high94.6Very high78 Ų7864.6 Ų64.636%0.36134%0.337SS..EExtended strand (participates in β ladder)trans-124.1103.8-178.8-54.482.1000108.6T189 I193 A198 T199 R201T189-H191 VanDerWaalsContact CB-CE1 3.48Å; T189-H191 WeakPolarHBondContact CB-CE1 3.33Å; T189-H191 PolarHBondContact OG1-CE1 2.96Å; T189-H191 VanDerWaalsContact OG1-CE1 3.31Å; H191-I193 PolarHBondContact O-N 2.85Å; H191-A198 CarbonylContact O-C 3.53Å; H191-A198 WeakPolarHBondContact O-CA 3.48Å; H191-T199 PolarHBondContact N-O 2.78Å; H191-T199 PolarHBondContact O-N 2.97Å; H191-R201 PolarHBondContact CE1-NH1 3.27Å
192P92.5Very high94.7Very high97 Ų9761.9 Ų61.963%0.6332%0.32SS*.EExtended strand (participates in β ladder)trans-57.4131.3173.3-20.130.5000110.5
193I91.3Very high94.8Very high97 Ų9761.7 Ų61.750%0.49732%0.316SS..  trans-98.6-45.6172.7-61.6162.1000109.2H191 E197 T199 V247H191-I193 PolarHBondContact O-N 2.85Å; I193-E197 PolarHBondContact N-O 3.14Å; I193-T199 WeakPolarHBondContact CD1-OG1 3.48Å; I193-V247 HydrophobicContact CD1-CG1 4.04Å; I193-V247 HydrophobicContact CD1-CG2 4.09Å
194S91.4Very high94.8Very high53 Ų5358.6 Ų58.637%0.37130%0.295SS..SBendtrans-148.1-177.8178.571.40000110.3H196 E197S194-H196 PolarHBondContact O-N 2.89Å; S194-H196 VanDerWaalsContact O-N 3.17Å; S194-H196 PolarHBondContact OG-N 3.06Å; S194-E197 PolarHBondContact N-O 2.82Å; S194-E197 VanDerWaalsContact N-O 3.08Å; S194-E197 VanDerWaalsContact O-O 3.11Å; S194-E197 PolarHBondContact OG-N 3.5Å
195D88Confident94.8Very high150 Ų15060.7 Ų60.780%0.80231%0.306SS*.SBendtrans-66.2-9.8173-64.7-23.3000113.4
196H91.5Very high94.8Very high142 Ų14254.4 Ų54.466%0.65729%0.286SS*.SBendtrans-114.7-16.2-175.5-56.4-44.2000113.5S194 P249 S250S194-H196 PolarHBondContact O-N 2.89Å; S194-H196 VanDerWaalsContact O-N 3.17Å; S194-H196 PolarHBondContact OG-N 3.06Å; H196-P249 CarbonylContact O-C 3.55Å; H196-P249 WeakPolarHBondContact O-CA 3.48Å; H196-S250 PolarHBondContact O-N 3.31Å; H196-S250 PolarHBondContact O-OG 2.98Å
197E94.1Very high94.8Very high90 Ų9052.7 Ų52.742%0.42128%0.275SS..EExtended strand (participates in β ladder)trans-146.7146-170.9-66.7179.6177.500112.3I193 S194 V247 V248 S250I193-E197 PolarHBondContact N-O 3.14Å; S194-E197 PolarHBondContact N-O 2.82Å; S194-E197 VanDerWaalsContact N-O 3.08Å; S194-E197 VanDerWaalsContact O-O 3.11Å; S194-E197 PolarHBondContact OG-N 3.5Å; E197-V247 HydrophobicContact CB-CG1 4.12Å; E197-V247 HydrophobicContact CG-CG1 4.35Å; E197-V248 WeakPolarHBondContact CA-O 3.44Å; E197-S250 PolarHBondContact N-OG 3.47Å
198A94.3Very high94.9Very high1 Ų149.1 Ų49.11%0.00826%0.259CS..EExtended strand (participates in β ladder)trans-136.9153.9172.500000111.1H190 H191 V248H190-A198 WeakPolarHBondContact NE2-CB 3.38Å; H191-A198 CarbonylContact O-C 3.53Å; H191-A198 WeakPolarHBondContact O-CA 3.48Å; A198-V248 PolarHBondContact N-O 3.33Å; A198-V248 WeakPolarHBondContact O-CG2 3.31Å; A198-V248 PolarHBondContact O-N 2.87Å
199T95.9Very high94.9Very high23 Ų2348.8 Ų48.814%0.14126%0.259CS..EExtended strand (participates in β ladder)trans-91.5119.8168-52.50000109.7H191 I193 A245 V246H191-T199 PolarHBondContact N-O 2.78Å; H191-T199 PolarHBondContact O-N 2.97Å; I193-T199 WeakPolarHBondContact CD1-OG1 3.48Å; T199-A245 HydrophobicContact CG2-CB 3.8Å; T199-V246 WeakPolarHBondContact CA-O 3.19Å
200L96.3Very high95.1Very high0 Ų047.9 Ų47.90%026%0.255CS..EExtended strand (participates in β ladder)trans-91.1126.5163-68-179.8000109.1M188 H190 W216 A245 V246 V248 E253 W273M188-L200 HydrophobicContact CE-CB 4.4Å; M188-L200 HydrophobicContact CE-CD1 4.21Å; M188-L200 HydrophobicContact CE-CD2 4.35Å; H190-L200 HydrophobicContact CB-CD2 4.07Å; L200-W216 HydrophobicContact CB-CH2 3.61Å; L200-W216 HydrophobicContact CB-CZ2 3.93Å; L200-W216 HydrophobicContact CD1-CH2 4.08Å; L200-W216 HydrophobicContact CD1-CZ3 4.36Å; L200-A245 CarbonylContact O-C 3.54Å; L200-A245 WeakPolarHBondContact O-CA 3.24Å; L200-V246 HydrophobicContact CB-CG1 4.33Å; L200-V246 PolarHBondContact N-O 3.38Å; L200-V246 PolarHBondContact O-N 3.14Å; L200-V248 HydrophobicContact CD1-CG1 3.95Å; L200-V248 HydrophobicContact CD1-CG2 3.95Å; L200-V248 HydrophobicContact CG-CG1 4.23Å; L200-V248 HydrophobicContact CG-CG2 3.83Å; L200-E253 HydrophobicContact CD1-CB 4.02Å; L200-E253 HydrophobicContact CD1-CG 4.35Å; L200-E253 HydrophobicContact CD2-CG 4.4Å; L200-W273 HydrophobicContact CD1-CB 4.29Å; L200-W273 HydrophobicContact CD2-CB 4.08Å; L200-W273 HydrophobicContact CD2-CD2 4.06Å; L200-W273 HydrophobicContact CD2-CE3 4.32Å; L200-W273 HydrophobicContact CD2-CG 3.94Å
201R97.2Very high95.2Very high51 Ų5152.2 Ų52.219%0.19228%0.275CS..EExtended strand (participates in β ladder)trans-121.7122175.8-179.1-175.7-60.7122.13.6110.5M188 T189 H191 W203 W243 A244 A245M188-R201 CarbonylContact C-O 3.53Å; M188-R201 WeakPolarHBondContact CA-O 3.26Å; T189-R201 PolarHBondContact N-O 3.03Å; T189-R201 PolarHBondContact O-N 2.79Å; T189-R201 WeakPolarHBondContact OG1-CB 3.37Å; T189-R201 PolarHBondContact OG1-O 2.88Å; H191-R201 PolarHBondContact CE1-NH1 3.27Å; R201-W203 HydrophobicContact CG-CZ2 4.43Å; R201-W243 HydrophobicContact CG-CB 4.03Å; R201-W243 HydrophobicContact CG-CD2 4.12Å; R201-W243 HydrophobicContact CG-CE3 3.84Å; R201-W243 HydrophobicContact CG-CG 4.25Å; R201-A244 WeakPolarHBondContact CA-O 3.47Å; R201-A245 HydrophobicContact CB-CB 3.95Å; R201-A245 HydrophobicContact CG-CB 4.1Å
202C97.4Very high95.4Very high0 Ų049 Ų490%026%0.26CS..EExtended strand (participates in β ladder)trans-94.8122.1176.2-177.10000109.6W216 W243 A244 C258C202-W216 HydrophobicContact CB-CZ2 3.76Å; C202-W243 CarbonylContact O-C 3.59Å; C202-W243 WeakPolarHBondContact O-CA 3.11Å; C202-W243 VanDerWaalsContact O-CB 3.22Å; C202-W243 WeakPolarHBondContact O-CB 3.27Å; C202-A244 PolarHBondContact N-O 3.36Å; C202-A244 PolarHBondContact O-N 3.35Å; C202-C258 HydrophobicContact CB-CB 3.51Å; C202-C258 WeakPolarHBondContact CB-SG 3.04Å; C202-C258 WeakPolarHBondContact SG-CB 3.35Å; C202-C258 CovalentContact SG-SG 2.03Å; C202-C258 PolarHBondContact SG-SG 2.89Å
203W98Very high95.6Very high46 Ų4647.1 Ų47.117%0.17425%0.247CC..EExtended strand (participates in β ladder)trans-106.1142.1-179.1-68.889.1000110.9T186 H187 T189 R201 L205 W243T186-W203 WeakPolarHBondContact CA-O 3.45Å; T186-W203 WeakPolarHBondContact CB-O 3.48Å; H187-W203 AromaticContact CD2-CD1 3.95Å; H187-W203 WeakPolarHBondContact CE1-CB 2.88Å; H187-W203 AromaticContact CE1-CD1 3.86Å; H187-W203 AromaticContact CE1-CG 3.56Å; H187-W203 PolarHBondContact N-O 3.09Å; H187-W203 AromaticContact NE2-CD1 3.45Å; H187-W203 AromaticContact NE2-CG 3.61Å; H187-W203 PolarHBondContact O-N 2.8Å; T189-W203 PolarHBondContact OG1-NE1 3.05Å; R201-W203 HydrophobicContact CG-CZ2 4.43Å; W203-L205 HydrophobicContact CE3-CD2 3.94Å; W203-W243 HydrophobicContact CD2-CB 3.9Å; W203-W243 HydrophobicContact CD2-CG 4.4Å; W203-W243 HydrophobicContact CE3-CB 3.82Å; W203-W243 AromaticContact CE3-CD1 3.81Å; W203-W243 HydrophobicContact CE3-CG 4.1Å; W203-W243 HydrophobicContact CG-CB 4.33Å; W203-W243 AromaticContact CH2-CD1 3.64Å; W203-W243 HydrophobicContact CH2-CG 4.24Å; W203-W243 HydrophobicContact CZ3-CB 4.26Å; W203-W243 AromaticContact CZ3-CD1 3.35Å; W203-W243 HydrophobicContact CZ3-CG 4.03Å
204A98.3Very high95.9Very high0 Ų042.8 Ų42.80%023%0.225CC..EExtended strand (participates in β ladder)trans-125.1121.9163.800000107.8P184 T186 F207 I212 L214 Q241 K242P184-A204 HydrophobicContact CB-CB 3.84Å; T186-A204 HydrophobicContact CG2-CB 4.36Å; A204-F207 HydrophobicContact CB-CD1 4.09Å; A204-F207 HydrophobicContact CB-CE1 3.86Å; A204-F207 WeakPolarHBondContact O-CE1 3.46Å; A204-I212 HydrophobicContact CB-CD1 3.73Å; A204-L214 HydrophobicContact CB-CD1 4.12Å; A204-L214 HydrophobicContact CB-CD2 4.26Å; A204-Q241 VanDerWaalsContact O-CA 3.29Å; A204-Q241 WeakPolarHBondContact O-CA 3.5Å; A204-K242 PolarHBondContact N-O 3.22Å; A204-K242 PolarHBondContact O-N 2.89Å; A204-K242 VanDerWaalsContact O-O 3.08Å
205L98.1Very high96.2Very high53 Ų5342.2 Ų42.228%0.27722%0.219SC..EExtended strand (participates in β ladder)trans-129.2149.8-175.3-58.8179.5000111.3K185 W203 F207 Q241K185-L205 PolarHBondContact N-O 3.06Å; K185-L205 PolarHBondContact O-N 3.22Å; W203-L205 HydrophobicContact CE3-CD2 3.94Å; L205-F207 VanDerWaalsContact C-N 3.34Å; L205-F207 PolarHBondContact O-N 3.19Å; L205-Q241 HydrophobicContact CD2-CB 3.51Å
206G97.5Very high96.6Very high26 Ų2635.2 Ų35.227%0.26818%0.182SC..EExtended strand (participates in β ladder)trans68.131.2167.600000114F240G206-F240 PolarHBondContact N-O 2.87Å
207F97.8Very high96.8Very high0 Ų030.5 Ų30.50%016%0.16CC..EExtended strand (participates in β ladder)trans-102.6156.3-179.459.8-90.6000112.6D182 P184 A204 L205 P209 I212 T232 F240 K242 H262D182-F207 WeakPolarHBondContact O-CA 3.49Å; D182-F207 WeakPolarHBondContact O-CB 3.34Å; P184-F207 HydrophobicContact CB-CB 3.86Å; P184-F207 HydrophobicContact CB-CD1 3.91Å; P184-F207 HydrophobicContact CB-CG 4.15Å; A204-F207 HydrophobicContact CB-CD1 4.09Å; A204-F207 HydrophobicContact CB-CE1 3.86Å; A204-F207 WeakPolarHBondContact O-CE1 3.46Å; L205-F207 VanDerWaalsContact C-N 3.34Å; L205-F207 PolarHBondContact O-N 3.19Å; F207-P209 WeakPolarHBondContact CD2-O 3.22Å; F207-I212 HydrophobicContact CD1-CD1 3.91Å; F207-I212 HydrophobicContact CD2-CB 4.29Å; F207-I212 HydrophobicContact CD2-CD1 4.01Å; F207-I212 HydrophobicContact CE1-CD1 3.81Å; F207-I212 HydrophobicContact CE1-CG2 4.42Å; F207-I212 HydrophobicContact CE2-CB 3.75Å; F207-I212 HydrophobicContact CE2-CD1 3.94Å; F207-I212 HydrophobicContact CE2-CG1 4.43Å; F207-I212 HydrophobicContact CE2-CG2 3.58Å; F207-I212 HydrophobicContact CG-CD1 4.02Å; F207-I212 HydrophobicContact CZ-CB 4.11Å; F207-I212 HydrophobicContact CZ-CD1 3.86Å; F207-I212 HydrophobicContact CZ-CG2 3.52Å; F207-T232 HydrophobicContact CE2-CG2 3.99Å; F207-T232 HydrophobicContact CZ-CG2 3.8Å; F207-F240 VanDerWaalsContact CD1-O 3.3Å; F207-F240 WeakPolarHBondContact CD1-O 3.36Å; F207-F240 HydrophobicContact CD2-CB 3.93Å; F207-F240 HydrophobicContact CE1-CB 4.28Å; F207-F240 WeakPolarHBondContact CE1-O 3.45Å; F207-F240 HydrophobicContact CE2-CB 3.47Å; F207-F240 VanDerWaalsContact CE2-CB 3.47Å; F207-F240 HydrophobicContact CE2-CG 4.47Å; F207-F240 HydrophobicContact CG-CB 4.48Å; F207-F240 HydrophobicContact CZ-CB 3.65Å; F207-F240 PolarHBondContact N-O 2.81Å; F207-F240 PolarHBondContact O-N 2.91Å; F207-K242 HydrophobicContact CE1-CB 4.34Å; F207-K242 HydrophobicContact CZ-CB 4.1Å; F207-H262 AromaticContact CD2-CD2 3.85Å; F207-H262 AromaticContact CD2-NE2 3.67Å
208Y96.8Very high96.9Very high4 Ų429.9 Ų29.92%0.01615%0.154CC..BIsolated β-bridgetrans-150.8134.9173.5-180-85000109.1T30 R180 T181 D182 G238 F240 H262T30-Y208 PolarHBondContact OG1-OH 3.22Å; R180-Y208 HydrophobicContact CG-CD1 3.76Å; R180-Y208 HydrophobicContact CG-CE1 4.2Å; R180-Y208 HydrophobicContact CG-CG 4.48Å; R180-Y208 WeakPolarHBondContact O-CD1 3.34Å; T181-Y208 WeakPolarHBondContact CA-O 3.46Å; T181-Y208 WeakPolarHBondContact CG2-O 3.45Å; D182-Y208 PolarHBondContact N-O 3.09Å; D182-Y208 PolarHBondContact O-N 3.5Å; D182-Y208 VanDerWaalsContact O-N 3.1Å; Y208-G238 WeakPolarHBondContact CD2-O 3.27Å; Y208-F240 HydrophobicContact CD2-CD2 4.39Å; Y208-F240 AromaticContact CD2-CE2 3.93Å; Y208-F240 HydrophobicContact CD2-CE2 3.93Å; Y208-F240 HydrophobicContact CE2-CE2 4.35Å; Y208-H262 PolarHBondContact O-CE1 3.09Å
209P96Very high96.9Very high21 Ų2134.8 Ų34.814%0.13618%0.18CC..SBendcis-75.2179.44.632.2-37.4000113.4F207 E211 H262F207-P209 WeakPolarHBondContact CD2-O 3.22Å; P209-E211 VanDerWaalsContact C-N 3.29Å; P209-E211 PolarHBondContact O-N 2.82Å; P209-H262 PolarHBondContact O-NE2 2.99Å
210A96.9Very high96.6Very high15 Ų1536 Ų3612%0.12420%0.197CC..SBendtrans-69.4-24.3-175.900000113.9D29 I212 T232 F240D29-A210 HydrophobicContact CB-CB 4.15Å; D29-A210 VanDerWaalsContact OD2-CB 3.31Å; D29-A210 WeakPolarHBondContact OD2-CB 3.22Å; D29-A210 PolarHBondContact OD2-N 3.25Å; A210-I212 PolarHBondContact O-N 2.65Å; A210-T232 HydrophobicContact CB-CG2 4.27Å; A210-T232 WeakPolarHBondContact O-CG2 3.49Å; A210-F240 HydrophobicContact CB-CD1 3.67Å; A210-F240 HydrophobicContact CB-CD2 3.73Å; A210-F240 HydrophobicContact CB-CE1 3.67Å; A210-F240 HydrophobicContact CB-CE2 3.73Å; A210-F240 HydrophobicContact CB-CG 3.72Å; A210-F240 HydrophobicContact CB-CZ 3.73Å
211E96.7Very high96.5Very high149 Ų14942.1 Ų42.170%0.69623%0.225SC*.  trans-64.8114.4178.9-171.661.4-149.100110.3P209 H262P209-E211 VanDerWaalsContact C-N 3.29Å; P209-E211 PolarHBondContact O-N 2.82Å; E211-H262 PolarHBondContact O-CD2 2.95Å
212I97.6Very high96.3Very high10 Ų1044.3 Ų44.35%0.05124%0.241CC..  trans-150.7143.2-179.6-164.4170.8000109.3P184 A204 F207 A210 L214 K242 V260 Q261 H262P184-I212 HydrophobicContact CB-CD1 4.03Å; P184-I212 HydrophobicContact CG-CD1 4.07Å; A204-I212 HydrophobicContact CB-CD1 3.73Å; F207-I212 HydrophobicContact CD1-CD1 3.91Å; F207-I212 HydrophobicContact CD2-CB 4.29Å; F207-I212 HydrophobicContact CD2-CD1 4.01Å; F207-I212 HydrophobicContact CE1-CD1 3.81Å; F207-I212 HydrophobicContact CE1-CG2 4.42Å; F207-I212 HydrophobicContact CE2-CB 3.75Å; F207-I212 HydrophobicContact CE2-CD1 3.94Å; F207-I212 HydrophobicContact CE2-CG1 4.43Å; F207-I212 HydrophobicContact CE2-CG2 3.58Å; F207-I212 HydrophobicContact CG-CD1 4.02Å; F207-I212 HydrophobicContact CZ-CB 4.11Å; F207-I212 HydrophobicContact CZ-CD1 3.86Å; F207-I212 HydrophobicContact CZ-CG2 3.52Å; A210-I212 PolarHBondContact O-N 2.65Å; I212-L214 HydrophobicContact CB-CD1 4.49Å; I212-L214 HydrophobicContact CD1-CD1 3.69Å; I212-L214 HydrophobicContact CG1-CD1 3.66Å; I212-L214 HydrophobicContact CG2-CD1 4.12Å; I212-K242 HydrophobicContact CG2-CB 4.22Å; I212-K242 HydrophobicContact CG2-CD 3.54Å; I212-V260 HydrophobicContact CD1-CG1 3.97Å; I212-V260 HydrophobicContact CG1-CG1 4.32Å; I212-Q261 VanDerWaalsContact CG1-O 3.31Å; I212-Q261 WeakPolarHBondContact CG1-O 3.38Å; I212-H262 HydrophobicContact CD1-CB 4.27Å; I212-H262 HydrophobicContact CG1-CB 4.05Å
213T97.5Very high96.1Very high58 Ų5845 Ų4536%0.35624%0.244SC..EExtended strand (participates in β ladder)trans-114.3124.2174.2-61.50000110T215 V260 Q261T213-T215 HydrophobicContact CG2-CG2 4Å; T213-V260 WeakPolarHBondContact O-CA 3.21Å; T213-Q261 PolarHBondContact N-O 3.15Å; T213-Q261 PolarHBondContact O-N 3.49Å
214L97.4Very high95.4Very high6 Ų648 Ų483%0.03127%0.268CS..EExtended strand (participates in β ladder)trans-117.9122.6172.6-86.861.2000108.2A204 I212 L229 K242 A244 H259 V260A204-L214 HydrophobicContact CB-CD1 4.12Å; A204-L214 HydrophobicContact CB-CD2 4.26Å; I212-L214 HydrophobicContact CB-CD1 4.49Å; I212-L214 HydrophobicContact CD1-CD1 3.69Å; I212-L214 HydrophobicContact CG1-CD1 3.66Å; I212-L214 HydrophobicContact CG2-CD1 4.12Å; L214-L229 HydrophobicContact CB-CD1 4.09Å; L214-K242 HydrophobicContact CD1-CD 4.22Å; L214-K242 HydrophobicContact CD2-CB 4.33Å; L214-K242 HydrophobicContact CD2-CD 4.45Å; L214-K242 HydrophobicContact CD2-CG 4.34Å; L214-A244 HydrophobicContact CB-CB 4.06Å; L214-A244 HydrophobicContact CD2-CB 4.26Å; L214-H259 WeakPolarHBondContact CA-O 2.96Å; L214-V260 HydrophobicContact CD1-CG1 4.05Å; L214-V260 HydrophobicContact CG-CG2 4.3Å
215T96.5Very high94.7Very high41 Ų4156.9 Ų56.925%0.25231%0.31SS..EExtended strand (participates in β ladder)trans-131.4150.6175.858.50000111.5T213 C258 H259T213-T215 HydrophobicContact CG2-CG2 4Å; T215-C258 CarbonylContact O-C 3.53Å; T215-C258 WeakPolarHBondContact O-CA 3.48Å; T215-H259 PolarHBondContact N-O 3.2Å; T215-H259 PolarHBondContact O-N 3.16Å
216W96.9Very high94Very high3 Ų359.7 Ų59.71%0.01133%0.325CS..EExtended strand (participates in β ladder)trans-106.1137.3171.5-82.6103.9000110.2M188 L200 C202 Q223 A244 V246 T257 C258M188-W216 HydrophobicContact CE-CH2 3.4Å; M188-W216 VanDerWaalsContact CE-CH2 3.4Å; M188-W216 HydrophobicContact CE-CZ2 4.32Å; M188-W216 HydrophobicContact CE-CZ3 4.12Å; M188-W216 HydrophobicContact SD-CH2 4.49Å; L200-W216 HydrophobicContact CB-CH2 3.61Å; L200-W216 HydrophobicContact CB-CZ2 3.93Å; L200-W216 HydrophobicContact CD1-CH2 4.08Å; L200-W216 HydrophobicContact CD1-CZ3 4.36Å; C202-W216 HydrophobicContact CB-CZ2 3.76Å; W216-Q223 HydrophobicContact CB-CB 4.19Å; W216-Q223 PolarHBondContact O-N 2.84Å; W216-A244 VanDerWaalsContact NE1-C 3.33Å; W216-A244 PolarHBondContact NE1-O 3.37Å; W216-V246 HydrophobicContact CD2-CB 4.34Å; W216-V246 HydrophobicContact CD2-CG1 3.59Å; W216-V246 HydrophobicContact CE3-CG1 3.85Å; W216-V246 HydrophobicContact CG-CB 4.21Å; W216-V246 HydrophobicContact CG-CG1 3.96Å; W216-V246 HydrophobicContact CH2-CG1 4.16Å; W216-V246 HydrophobicContact CZ2-CG1 3.99Å; W216-V246 HydrophobicContact CZ3-CG1 4.14Å; W216-T257 WeakPolarHBondContact CA-O 3.36Å; W216-T257 VanDerWaalsContact CE3-C 3.46Å; W216-T257 VanDerWaalsContact CE3-O 3.32Å; W216-C258 HydrophobicContact CD2-CB 4.2Å; W216-C258 HydrophobicContact CE3-CB 4.15Å; W216-C258 HydrophobicContact CH2-CB 4.17Å; W216-C258 HydrophobicContact CZ2-CB 4.16Å; W216-C258 HydrophobicContact CZ3-CB 4.12Å
217Q96.6Very high93.7Very high43 Ų4359.6 Ų59.620%0.20132%0.319CS..EExtended strand (participates in β ladder)trans-124.5146172-68.7-174.2-900110.2E221 D222 Y256 T257 H259Q217-E221 CarbonylContact C-O 3.56Å; Q217-E221 VanDerWaalsContact CA-O 3.24Å; Q217-E221 WeakPolarHBondContact CA-O 3.33Å; Q217-D222 VanDerWaalsContact CG-OD1 3.25Å; Q217-D222 WeakPolarHBondContact CG-OD1 3.04Å; Q217-D222 PolarHBondContact NE2-OD1 2.92Å; Q217-Y256 CarbonylContact O-C 3.5Å; Q217-Y256 VanDerWaalsContact O-CA 3.28Å; Q217-Y256 WeakPolarHBondContact O-CA 3.39Å; Q217-T257 PolarHBondContact N-O 3.15Å; Q217-T257 PolarHBondContact O-N 3.19Å; Q217-H259 PolarHBondContact OE1-NE2 2.89Å; Q217-H259 VanDerWaalsContact OE1-NE2 3.14Å
218R95.7Very high93.6Very high78 Ų7865 Ų6529%0.29434%0.344SS..EExtended strand (participates in β ladder)trans-117.9117.8168.2-178.2-178.966.3-167.8-5108.2G220 E221 Q223 R255 Y256R218-G220 PolarHBondContact O-N 3.39Å; R218-E221 PolarHBondContact N-O 2.88Å; R218-E221 PolarHBondContact O-N 2.88Å; R218-Q223 HydrophobicContact CB-CG 3.96Å; R218-R255 WeakPolarHBondContact CA-O 3.39Å; R218-R255 HydrophobicContact CG-CB 4.27Å; R218-Y256 HydrophobicContact CB-CD1 4.15Å; R218-Y256 HydrophobicContact CB-CE1 4.01Å; R218-Y256 HydrophobicContact CG-CD2 4.44Å; R218-Y256 HydrophobicContact CG-CE1 4.26Å; R218-Y256 HydrophobicContact CG-CE2 4.11Å
219D93.3Very high93.5Very high103 Ų10369 Ų6955%0.55137%0.365SS*.THydrogen-bonded Turntrans50.129.7-175.3-56.5-42.8000114.2R255D219-R255 PolarHBondContact N-O 3.25Å; D219-R255 IonicContact OD1-NE 3.97Å; D219-R255 IonicContact OD2-CZ 2.64Å; D219-R255 IonicContact OD2-NE 2.71Å; D219-R255 PolarHBondContact OD2-NE 3.07Å; D219-R255 IonicContact OD2-NH2 3.66Å; D219-R255 PolarHBondContact OD2-NH2 3.01Å
220G89.7Confident93.5Very high49 Ų4969.7 Ų69.751%0.50537%0.369SS..THydrogen-bonded Turntrans91.4-2-177.700000115.6R218R218-G220 PolarHBondContact O-N 3.39Å
221E94Very high93.5Very high128 Ų12877 Ų7760%0.59840%0.401SS*.EExtended strand (participates in β ladder)trans-96.6128.4175.7-63.5-174.4165.700111.9Q217 R218 Q223Q217-E221 CarbonylContact C-O 3.56Å; Q217-E221 VanDerWaalsContact CA-O 3.24Å; Q217-E221 WeakPolarHBondContact CA-O 3.33Å; R218-E221 PolarHBondContact N-O 2.88Å; R218-E221 PolarHBondContact O-N 2.88Å; E221-Q223 PolarHBondContact O-NE2 3.33Å
222D93.8Very high93.5Very high97 Ų9772.1 Ų72.152%0.51938%0.381SS..EExtended strand (participates in β ladder)trans-62.3135.7-179.4-69.5-27.1000112.6Q217Q217-D222 VanDerWaalsContact CG-OD1 3.25Å; Q217-D222 WeakPolarHBondContact CG-OD1 3.04Å; Q217-D222 PolarHBondContact NE2-OD1 2.92Å
223Q92.8Very high93.5Very high14 Ų1476.3 Ų76.37%0.06540%0.396CS..  trans-10937.7-177.4-58.4-60.1-69.300112.5W216 R218 E221 Q225 D226 T227 Y256W216-Q223 HydrophobicContact CB-CB 4.19Å; W216-Q223 PolarHBondContact O-N 2.84Å; R218-Q223 HydrophobicContact CB-CG 3.96Å; E221-Q223 PolarHBondContact O-NE2 3.33Å; Q223-Q225 VanDerWaalsContact C-N 3.31Å; Q223-Q225 PolarHBondContact O-N 2.93Å; Q223-D226 PolarHBondContact O-N 3.11Å; Q223-T227 WeakPolarHBondContact O-CB 3.03Å; Q223-T227 PolarHBondContact O-N 2.83Å; Q223-T227 PolarHBondContact O-OG1 2.81Å; Q223-Y256 HydrophobicContact CG-CE1 4.4Å
224T84.3Confident93.4Very high109 Ų10978.1 Ų78.167%0.66941%0.409SS*.THydrogen-bonded Turntrans-59.8-34.9-169.4-44.60000114.2
225Q83.8Confident93.3Very high188 Ų18880.2 Ų80.288%0.87943%0.427SS*.THydrogen-bonded Turntrans-75.9-32-178.4-66.7-173.86.400113.2Q223 T227Q223-Q225 VanDerWaalsContact C-N 3.31Å; Q223-Q225 PolarHBondContact O-N 2.93Å; Q225-T227 VanDerWaalsContact C-N 3.33Å
226D83Confident93.2Very high111 Ų11181.9 Ų81.959%0.59445%0.452SS*.THydrogen-bonded Turntrans-93.42.5-177.9-56.7-49.6000112.4Q223Q223-D226 PolarHBondContact O-N 3.11Å
227T91.4Very high92.9Very high24 Ų2487 Ų8715%0.14748%0.48CS..EExtended strand (participates in β ladder)trans-96.2121.4-179.3-64.50000110.9Q223 Q225 L229 A244 A245Q223-T227 WeakPolarHBondContact O-CB 3.03Å; Q223-T227 PolarHBondContact O-N 2.83Å; Q223-T227 PolarHBondContact O-OG1 2.81Å; Q225-T227 VanDerWaalsContact C-N 3.33Å; T227-L229 HydrophobicContact CG2-CB 4.3Å; T227-L229 PolarHBondContact O-N 3.36Å; T227-A244 HydrophobicContact CG2-CB 4.01Å; T227-A245 CarbonylContact C-O 3.57Å; T227-A245 VanDerWaalsContact CA-O 3.3Å; T227-A245 WeakPolarHBondContact CA-O 3.41Å
228E94.9Very high92.7Very high113 Ų11386.9 Ų86.953%0.52849%0.49SS..EExtended strand (participates in β ladder)trans-77.8104.5163.1-172.8-174.5-171.300109W243 A244 A245E228-W243 HydrophobicContact CB-CZ3 4.22Å; E228-W243 HydrophobicContact CG-CH2 3.88Å; E228-W243 HydrophobicContact CG-CZ3 3.84Å; E228-W243 WeakPolarHBondContact OE1-CH2 3.16Å; E228-W243 WeakPolarHBondContact OE2-CH2 3.43Å; E228-A244 CarbonylContact O-C 3.54Å; E228-A244 WeakPolarHBondContact O-CA 3.45Å; E228-A245 HydrophobicContact CB-CB 4.38Å; E228-A245 PolarHBondContact N-O 3.4Å; E228-A245 PolarHBondContact O-N 3.45Å
229L95.3Very high92.7Very high89 Ų8983.9 Ų83.947%0.46648%0.481SS..EExtended strand (participates in β ladder)trans-110.3119.7178.4-175.167.9000110.1L214 T227 A244L214-L229 HydrophobicContact CB-CD1 4.09Å; T227-L229 HydrophobicContact CG2-CB 4.3Å; T227-L229 PolarHBondContact O-N 3.36Å; L229-A244 HydrophobicContact CD1-CB 3.63Å
230V95.8Very high93Very high35 Ų3580.1 Ų80.121%0.21246%0.46CS..PPolyproline II helixtrans-84.6152.6174.7-64.60000112.2K242 W243V230-K242 HydrophobicContact CG2-CG 4.41Å; V230-K242 VanDerWaalsContact O-CE 3.29Å; V230-K242 WeakPolarHBondContact O-CE 3.38Å; V230-K242 WeakPolarHBondContact O-CG 3.41Å; V230-K242 PolarHBondContact O-NZ 3.04Å; V230-W243 HydrophobicContact CB-CZ2 4.4Å; V230-W243 HydrophobicContact CG1-CD2 3.98Å; V230-W243 HydrophobicContact CG1-CE3 4.31Å; V230-W243 HydrophobicContact CG1-CH2 3.6Å; V230-W243 HydrophobicContact CG1-CZ2 3.18Å; V230-W243 HydrophobicContact CG1-CZ3 4.12Å; V230-W243 HydrophobicContact CG2-CD2 3.76Å; V230-W243 HydrophobicContact CG2-CE3 4.49Å; V230-W243 HydrophobicContact CG2-CG 3.73Å; V230-W243 HydrophobicContact CG2-CZ2 4.4Å; V230-W243 WeakPolarHBondContact CG2-O 3.47Å; V230-W243 PolarHBondContact N-O 2.91Å
231E96Very high93.4Very high170 Ų17079.9 Ų79.979%0.79445%0.445SS*.PPolyproline II helixtrans-58.4150.4167.4-67.1-172.4158.300111.2R233E231-R233 PolarHBondContact O-N 2.87Å
232T97.4Very high93.6Very high45 Ų4574.8 Ų74.828%0.27642%0.421SS..PPolyproline II helixtrans-69.5128175.8-54.70000108.6F207 A210 F240 K242F207-T232 HydrophobicContact CE2-CG2 3.99Å; F207-T232 HydrophobicContact CZ-CG2 3.8Å; A210-T232 HydrophobicContact CB-CG2 4.27Å; A210-T232 WeakPolarHBondContact O-CG2 3.49Å; T232-F240 HydrophobicContact CG2-CB 3.77Å; T232-F240 HydrophobicContact CG2-CD1 3.99Å; T232-F240 HydrophobicContact CG2-CG 4.15Å; T232-K242 WeakPolarHBondContact OG1-CD 3.23Å; T232-K242 PolarHBondContact OG1-NZ 3.1Å
233R96.5Very high93.8Very high98 Ų9871.3 Ų71.337%0.3740%0.401SS..EExtended strand (participates in β ladder)trans-123.1145.5-17469.2-168.8-178.7-174.34.1111.3E231 F240 Q241E231-R233 PolarHBondContact O-N 2.87Å; R233-F240 WeakPolarHBondContact O-CA 3.15Å; R233-Q241 HydrophobicContact CG-CG 3.58Å; R233-Q241 PolarHBondContact N-O 3.14Å; R233-Q241 WeakPolarHBondContact O-CG 3.36Å; R233-Q241 PolarHBondContact O-N 3.46Å
234P96.6Very high94Very high96 Ų9670.7 Ų70.762%0.62340%0.398SS*.EExtended strand (participates in β ladder)trans-68.4144.5177.628.5-34.3000111.1F240P234-F240 HydrophobicContact CB-CE1 4.32Å
235A96.1Very high94.6Very high50 Ų5065.6 Ų65.641%0.41337%0.367SS..  trans-87.9-17.5173.200000112.9T239A235-T239 WeakPolarHBondContact CB-O 3.44Å; A235-T239 PolarHBondContact N-O 3.32Å
236G92.8Very high95.2Very high76 Ų7656.8 Ų56.878%0.78433%0.326SS*.SBendtrans97.8-8.1178.900000114.8
237D92.1Very high95.9Very high111 Ų11154.8 Ų54.859%0.59432%0.318SS*.SBendtrans-106.213.7177.361.8-0.8000112.9T239D237-T239 WeakPolarHBondContact OD1-CB 3.21Å; D237-T239 PolarHBondContact OD1-N 3Å; D237-T239 PolarHBondContact OD1-OG1 2.04Å
238G91.4Very high96Very high40 Ų4053.7 Ų53.741%0.41231%0.311SS..SBendtrans84.35.2-173.700000114.4Y208Y208-G238 WeakPolarHBondContact CD2-O 3.27Å
239T96.6Very high96Very high16 Ų1650.6 Ų50.610%0.09830%0.3CS..  trans-107.9172.9171740000112.1A235 D237A235-T239 WeakPolarHBondContact CB-O 3.44Å; A235-T239 PolarHBondContact N-O 3.32Å; D237-T239 WeakPolarHBondContact OD1-CB 3.21Å; D237-T239 PolarHBondContact OD1-N 3Å; D237-T239 PolarHBondContact OD1-OG1 2.04Å
240F97.9Very high95.7Very high24 Ų2449 Ų4911%0.10530%0.297CS..EExtended strand (participates in β ladder)trans-121.4162.1-177.1-63.2-86.2000112.3D29 G206 F207 Y208 A210 T232 R233 P234D29-F240 HydrophobicContact CB-CE2 3.84Å; D29-F240 HydrophobicContact CB-CZ 3.55Å; G206-F240 PolarHBondContact N-O 2.87Å; F207-F240 VanDerWaalsContact CD1-O 3.3Å; F207-F240 WeakPolarHBondContact CD1-O 3.36Å; F207-F240 HydrophobicContact CD2-CB 3.93Å; F207-F240 HydrophobicContact CE1-CB 4.28Å; F207-F240 WeakPolarHBondContact CE1-O 3.45Å; F207-F240 HydrophobicContact CE2-CB 3.47Å; F207-F240 VanDerWaalsContact CE2-CB 3.47Å; F207-F240 HydrophobicContact CE2-CG 4.47Å; F207-F240 HydrophobicContact CG-CB 4.48Å; F207-F240 HydrophobicContact CZ-CB 3.65Å; F207-F240 PolarHBondContact N-O 2.81Å; F207-F240 PolarHBondContact O-N 2.91Å; Y208-F240 HydrophobicContact CD2-CD2 4.39Å; Y208-F240 AromaticContact CD2-CE2 3.93Å; Y208-F240 HydrophobicContact CD2-CE2 3.93Å; Y208-F240 HydrophobicContact CE2-CE2 4.35Å; A210-F240 HydrophobicContact CB-CD1 3.67Å; A210-F240 HydrophobicContact CB-CD2 3.73Å; A210-F240 HydrophobicContact CB-CE1 3.67Å; A210-F240 HydrophobicContact CB-CE2 3.73Å; A210-F240 HydrophobicContact CB-CG 3.72Å; A210-F240 HydrophobicContact CB-CZ 3.73Å; T232-F240 HydrophobicContact CG2-CB 3.77Å; T232-F240 HydrophobicContact CG2-CD1 3.99Å; T232-F240 HydrophobicContact CG2-CG 4.15Å; R233-F240 WeakPolarHBondContact O-CA 3.15Å; P234-F240 HydrophobicContact CB-CE1 4.32Å
241Q98Very high95.4Very high43 Ų4350.5 Ų50.520%0.20132%0.319CS..EExtended strand (participates in β ladder)trans-140.7146.7174.642.8166.8-20.700110.1A204 L205 R233A204-Q241 VanDerWaalsContact O-CA 3.29Å; A204-Q241 WeakPolarHBondContact O-CA 3.5Å; L205-Q241 HydrophobicContact CD2-CB 3.51Å; R233-Q241 HydrophobicContact CG-CG 3.58Å; R233-Q241 PolarHBondContact N-O 3.14Å; R233-Q241 WeakPolarHBondContact O-CG 3.36Å; R233-Q241 PolarHBondContact O-N 3.46Å
242K98.4Very high95.2Very high22 Ų2245.3 Ų45.310%0.09630%0.295CS..EExtended strand (participates in β ladder)trans-151.3153.8176.9-162.4-176.1-172.370.10108.8A204 F207 I212 L214 V230 T232A204-K242 PolarHBondContact N-O 3.22Å; A204-K242 PolarHBondContact O-N 2.89Å; A204-K242 VanDerWaalsContact O-O 3.08Å; F207-K242 HydrophobicContact CE1-CB 4.34Å; F207-K242 HydrophobicContact CZ-CB 4.1Å; I212-K242 HydrophobicContact CG2-CB 4.22Å; I212-K242 HydrophobicContact CG2-CD 3.54Å; L214-K242 HydrophobicContact CD1-CD 4.22Å; L214-K242 HydrophobicContact CD2-CB 4.33Å; L214-K242 HydrophobicContact CD2-CD 4.45Å; L214-K242 HydrophobicContact CD2-CG 4.34Å; V230-K242 HydrophobicContact CG2-CG 4.41Å; V230-K242 VanDerWaalsContact O-CE 3.29Å; V230-K242 WeakPolarHBondContact O-CE 3.38Å; V230-K242 WeakPolarHBondContact O-CG 3.41Å; V230-K242 PolarHBondContact O-NZ 3.04Å; T232-K242 WeakPolarHBondContact OG1-CD 3.23Å; T232-K242 PolarHBondContact OG1-NZ 3.1Å
243W97.8Very high94.9Very high24 Ų2444.1 Ų44.19%0.09129%0.286CS..EExtended strand (participates in β ladder)trans-143.4157.5169.759.1-97.9000111.3R201 C202 W203 E228 V230 A245R201-W243 HydrophobicContact CG-CB 4.03Å; R201-W243 HydrophobicContact CG-CD2 4.12Å; R201-W243 HydrophobicContact CG-CE3 3.84Å; R201-W243 HydrophobicContact CG-CG 4.25Å; C202-W243 CarbonylContact O-C 3.59Å; C202-W243 WeakPolarHBondContact O-CA 3.11Å; C202-W243 VanDerWaalsContact O-CB 3.22Å; C202-W243 WeakPolarHBondContact O-CB 3.27Å; W203-W243 HydrophobicContact CD2-CB 3.9Å; W203-W243 HydrophobicContact CD2-CG 4.4Å; W203-W243 HydrophobicContact CE3-CB 3.82Å; W203-W243 AromaticContact CE3-CD1 3.81Å; W203-W243 HydrophobicContact CE3-CG 4.1Å; W203-W243 HydrophobicContact CG-CB 4.33Å; W203-W243 AromaticContact CH2-CD1 3.64Å; W203-W243 HydrophobicContact CH2-CG 4.24Å; W203-W243 HydrophobicContact CZ3-CB 4.26Å; W203-W243 AromaticContact CZ3-CD1 3.35Å; W203-W243 HydrophobicContact CZ3-CG 4.03Å; E228-W243 HydrophobicContact CB-CZ3 4.22Å; E228-W243 HydrophobicContact CG-CH2 3.88Å; E228-W243 HydrophobicContact CG-CZ3 3.84Å; E228-W243 WeakPolarHBondContact OE1-CH2 3.16Å; E228-W243 WeakPolarHBondContact OE2-CH2 3.43Å; V230-W243 HydrophobicContact CB-CZ2 4.4Å; V230-W243 HydrophobicContact CG1-CD2 3.98Å; V230-W243 HydrophobicContact CG1-CE3 4.31Å; V230-W243 HydrophobicContact CG1-CH2 3.6Å; V230-W243 HydrophobicContact CG1-CZ2 3.18Å; V230-W243 HydrophobicContact CG1-CZ3 4.12Å; V230-W243 HydrophobicContact CG2-CD2 3.76Å; V230-W243 HydrophobicContact CG2-CE3 4.49Å; V230-W243 HydrophobicContact CG2-CG 3.73Å; V230-W243 HydrophobicContact CG2-CZ2 4.4Å; V230-W243 WeakPolarHBondContact CG2-O 3.47Å; V230-W243 PolarHBondContact N-O 2.91Å; W243-A245 HydrophobicContact CE3-CB 3.98Å; W243-A245 HydrophobicContact CZ3-CB 3.67Å
244A97.6Very high94.7Very high0 Ų043.7 Ų43.70%029%0.288CS..EExtended strand (participates in β ladder)trans-131.2132.817400000108.5R201 C202 L214 W216 T227 E228 L229R201-A244 WeakPolarHBondContact CA-O 3.47Å; C202-A244 PolarHBondContact N-O 3.36Å; C202-A244 PolarHBondContact O-N 3.35Å; L214-A244 HydrophobicContact CB-CB 4.06Å; L214-A244 HydrophobicContact CD2-CB 4.26Å; W216-A244 VanDerWaalsContact NE1-C 3.33Å; W216-A244 PolarHBondContact NE1-O 3.37Å; T227-A244 HydrophobicContact CG2-CB 4.01Å; E228-A244 CarbonylContact O-C 3.54Å; E228-A244 WeakPolarHBondContact O-CA 3.45Å; L229-A244 HydrophobicContact CD1-CB 3.63Å
245A97.1Very high94.6Very high2 Ų244 Ų442%0.01728%0.277CS..EExtended strand (participates in β ladder)trans-124.5147.3179.600000112T199 L200 R201 T227 E228 W243T199-A245 HydrophobicContact CG2-CB 3.8Å; L200-A245 CarbonylContact O-C 3.54Å; L200-A245 WeakPolarHBondContact O-CA 3.24Å; R201-A245 HydrophobicContact CB-CB 3.95Å; R201-A245 HydrophobicContact CG-CB 4.1Å; T227-A245 CarbonylContact C-O 3.57Å; T227-A245 VanDerWaalsContact CA-O 3.3Å; T227-A245 WeakPolarHBondContact CA-O 3.41Å; E228-A245 HydrophobicContact CB-CB 4.38Å; E228-A245 PolarHBondContact N-O 3.4Å; E228-A245 PolarHBondContact O-N 3.45Å; W243-A245 HydrophobicContact CE3-CB 3.98Å; W243-A245 HydrophobicContact CZ3-CB 3.67Å
246V96.8Very high94.6Very high3 Ų341.9 Ų41.92%0.01826%0.259CS..EExtended strand (participates in β ladder)trans-136.9143176.163.60000108.8T199 L200 W216 V248 Y256T199-V246 WeakPolarHBondContact CA-O 3.19Å; L200-V246 HydrophobicContact CB-CG1 4.33Å; L200-V246 PolarHBondContact N-O 3.38Å; L200-V246 PolarHBondContact O-N 3.14Å; W216-V246 HydrophobicContact CD2-CB 4.34Å; W216-V246 HydrophobicContact CD2-CG1 3.59Å; W216-V246 HydrophobicContact CE3-CG1 3.85Å; W216-V246 HydrophobicContact CG-CB 4.21Å; W216-V246 HydrophobicContact CG-CG1 3.96Å; W216-V246 HydrophobicContact CH2-CG1 4.16Å; W216-V246 HydrophobicContact CZ2-CG1 3.99Å; W216-V246 HydrophobicContact CZ3-CG1 4.14Å; V246-V248 HydrophobicContact CG1-CG1 3.76Å; V246-V248 HydrophobicContact CG2-CG1 4.5Å; V246-Y256 HydrophobicContact CG1-CD1 3.95Å; V246-Y256 HydrophobicContact CG1-CE1 4.38Å; V246-Y256 HydrophobicContact CG2-CD1 4.28Å; V246-Y256 HydrophobicContact CG2-CE1 3.94Å
247V96.3Very high94.7Very high70 Ų7038.8 Ų38.842%0.42422%0.224SC..EExtended strand (participates in β ladder)trans-84127.5170.9-179.70000108.1I193 E197I193-V247 HydrophobicContact CD1-CG1 4.04Å; I193-V247 HydrophobicContact CD1-CG2 4.09Å; E197-V247 HydrophobicContact CB-CG1 4.12Å; E197-V247 HydrophobicContact CG-CG1 4.35Å
248V94.9Very high95Very high1 Ų133.5 Ų33.51%0.00620%0.196CC..EExtended strand (participates in β ladder)trans-125.2143.3-177.2-53.10000110.4E197 A198 L200 V246 E253 Y256E197-V248 WeakPolarHBondContact CA-O 3.44Å; A198-V248 PolarHBondContact N-O 3.33Å; A198-V248 WeakPolarHBondContact O-CG2 3.31Å; A198-V248 PolarHBondContact O-N 2.87Å; L200-V248 HydrophobicContact CD1-CG1 3.95Å; L200-V248 HydrophobicContact CD1-CG2 3.95Å; L200-V248 HydrophobicContact CG-CG1 4.23Å; L200-V248 HydrophobicContact CG-CG2 3.83Å; V246-V248 HydrophobicContact CG1-CG1 3.76Å; V246-V248 HydrophobicContact CG2-CG1 4.5Å; V248-E253 HydrophobicContact CG2-CG 3.9Å; V248-Y256 HydrophobicContact CB-CD2 4.01Å; V248-Y256 HydrophobicContact CB-CE2 3.76Å; V248-Y256 HydrophobicContact CG1-CD1 3.67Å; V248-Y256 HydrophobicContact CG1-CD2 3.57Å; V248-Y256 HydrophobicContact CG1-CE1 3.66Å; V248-Y256 HydrophobicContact CG1-CE2 3.59Å; V248-Y256 HydrophobicContact CG1-CG 3.61Å
249P94.6Very high95.2Very high47 Ų4733.2 Ų33.231%0.30518%0.184SC..EExtended strand (participates in β ladder)trans-62141.6169.3-20.432.4000111.1H196 G251 E252H196-P249 CarbonylContact O-C 3.55Å; H196-P249 WeakPolarHBondContact O-CA 3.48Å; P249-G251 PolarHBondContact O-N 2.93Å; P249-E252 HydrophobicContact CB-CB 4.28Å; P249-E252 HydrophobicContact CB-CG 4.09Å; P249-E252 HydrophobicContact CG-CG 4.48Å; P249-E252 PolarHBondContact O-N 2.98Å
250S89.5Confident95.3Very high57 Ų5732.4 Ų32.440%0.39918%0.179SC..THydrogen-bonded Turntrans-59.4128.1176.2-63.90000111H196 E197 E253H196-S250 PolarHBondContact O-N 3.31Å; H196-S250 PolarHBondContact O-OG 2.98Å; E197-S250 PolarHBondContact N-OG 3.47Å; S250-E253 WeakPolarHBondContact CA-OE1 2.96Å
251G87.9Confident95.3Very high66 Ų6636.2 Ų36.268%0.6820%0.197SC*.THydrogen-bonded Turntrans90.4-8.8-176.600000114.6P249 E253P249-G251 PolarHBondContact O-N 2.93Å; G251-E253 WeakPolarHBondContact CA-OE2 3.48Å; G251-E253 VanDerWaalsContact N-CD 3.32Å; G251-E253 PolarHBondContact N-OE1 3.36Å; G251-E253 PolarHBondContact N-OE2 2.92Å
252E92.6Very high95.3Very high60 Ų6035 Ų3528%0.2819%0.191SC..  trans-98.23.3176-65-162.7-16100113.4P249 Q254 R255 Y256P249-E252 HydrophobicContact CB-CB 4.28Å; P249-E252 HydrophobicContact CB-CG 4.09Å; P249-E252 HydrophobicContact CG-CG 4.48Å; P249-E252 PolarHBondContact O-N 2.98Å; E252-Q254 PolarHBondContact O-N 2.89Å; E252-R255 VanDerWaalsContact CD-NH1 3.34Å; E252-R255 WeakPolarHBondContact O-CB 3.29Å; E252-R255 PolarHBondContact O-N 3.47Å; E252-R255 IonicContact OE1-NH1 2.93Å; E252-R255 IonicContact OE2-CZ 3.95Å; E252-R255 IonicContact OE2-NE 3.12Å; E252-R255 IonicContact OE2-NH1 3.6Å; E252-R255 PolarHBondContact OE2-NH1 3.16Å; E252-Y256 HydrophobicContact CB-CE2 4.34Å; E252-Y256 WeakPolarHBondContact O-CD2 3.32Å
253E92.2Very high95.1Very high21 Ų2141.2 Ų41.210%0.09822%0.221CC..G310 helixtrans-56-32.3-172.2-58.980.6-179.200112.8H190 L200 V248 S250 G251 R255 Y256 W273H190-E253 IonicContact NE2-OE1 3.99Å; L200-E253 HydrophobicContact CD1-CB 4.02Å; L200-E253 HydrophobicContact CD1-CG 4.35Å; L200-E253 HydrophobicContact CD2-CG 4.4Å; V248-E253 HydrophobicContact CG2-CG 3.9Å; S250-E253 WeakPolarHBondContact CA-OE1 2.96Å; G251-E253 WeakPolarHBondContact CA-OE2 3.48Å; G251-E253 VanDerWaalsContact N-CD 3.32Å; G251-E253 PolarHBondContact N-OE1 3.36Å; G251-E253 PolarHBondContact N-OE2 2.92Å; E253-R255 VanDerWaalsContact C-N 3.29Å; E253-R255 PolarHBondContact O-N 3.44Å; E253-Y256 PolarHBondContact O-N 3.5Å; E253-W273 HydrophobicContact CB-CB 4.23Å; E253-W273 HydrophobicContact CB-CG 4.24Å
254Q91.6Very high95Very high88 Ų8841 Ų4141%0.41123%0.226SC..G310 helixtrans-70-21.8179.3-65.3-58.4-42.700114.2E252 W273E252-Q254 PolarHBondContact O-N 2.89Å; Q254-W273 PolarHBondContact NE2-O 3.41Å; Q254-W273 PolarHBondContact OE1-O 2.9Å
255R94.3Very high94.9Very high102 Ų10242.2 Ų42.239%0.38523%0.232SC..G310 helixtrans-75.5-18.3177.2-62.117566.9-175.36.2111.8R218 D219 E252 E253R218-R255 WeakPolarHBondContact CA-O 3.39Å; R218-R255 HydrophobicContact CG-CB 4.27Å; D219-R255 PolarHBondContact N-O 3.25Å; D219-R255 IonicContact OD1-NE 3.97Å; D219-R255 IonicContact OD2-CZ 2.64Å; D219-R255 IonicContact OD2-NE 2.71Å; D219-R255 PolarHBondContact OD2-NE 3.07Å; D219-R255 IonicContact OD2-NH2 3.66Å; D219-R255 PolarHBondContact OD2-NH2 3.01Å; E252-R255 VanDerWaalsContact CD-NH1 3.34Å; E252-R255 WeakPolarHBondContact O-CB 3.29Å; E252-R255 PolarHBondContact O-N 3.47Å; E252-R255 IonicContact OE1-NH1 2.93Å; E252-R255 IonicContact OE2-CZ 3.95Å; E252-R255 IonicContact OE2-NE 3.12Å; E252-R255 IonicContact OE2-NH1 3.6Å; E252-R255 PolarHBondContact OE2-NH1 3.16Å; E253-R255 VanDerWaalsContact C-N 3.29Å; E253-R255 PolarHBondContact O-N 3.44Å
256Y95.2Very high94.8Very high7 Ų748.5 Ų48.53%0.02727%0.273CS..EExtended strand (participates in β ladder)trans-95.5129-177.7-69.5-101.6000111.2Q217 R218 Q223 V246 V248 E252 E253Q217-Y256 CarbonylContact O-C 3.5Å; Q217-Y256 VanDerWaalsContact O-CA 3.28Å; Q217-Y256 WeakPolarHBondContact O-CA 3.39Å; R218-Y256 HydrophobicContact CB-CD1 4.15Å; R218-Y256 HydrophobicContact CB-CE1 4.01Å; R218-Y256 HydrophobicContact CG-CD2 4.44Å; R218-Y256 HydrophobicContact CG-CE1 4.26Å; R218-Y256 HydrophobicContact CG-CE2 4.11Å; Q223-Y256 HydrophobicContact CG-CE1 4.4Å; V246-Y256 HydrophobicContact CG1-CD1 3.95Å; V246-Y256 HydrophobicContact CG1-CE1 4.38Å; V246-Y256 HydrophobicContact CG2-CD1 4.28Å; V246-Y256 HydrophobicContact CG2-CE1 3.94Å; V248-Y256 HydrophobicContact CB-CD2 4.01Å; V248-Y256 HydrophobicContact CB-CE2 3.76Å; V248-Y256 HydrophobicContact CG1-CD1 3.67Å; V248-Y256 HydrophobicContact CG1-CD2 3.57Å; V248-Y256 HydrophobicContact CG1-CE1 3.66Å; V248-Y256 HydrophobicContact CG1-CE2 3.59Å; V248-Y256 HydrophobicContact CG1-CG 3.61Å; E252-Y256 HydrophobicContact CB-CE2 4.34Å; E252-Y256 WeakPolarHBondContact O-CD2 3.32Å; E253-Y256 PolarHBondContact O-N 3.5Å
257T96.6Very high94.8Very high10 Ų1056.2 Ų56.26%0.06131%0.307CS..EExtended strand (participates in β ladder)trans-122.2133.8176.245.80000110.8W216 Q217 H259 T270 L271 R272W216-T257 WeakPolarHBondContact CA-O 3.36Å; W216-T257 VanDerWaalsContact CE3-C 3.46Å; W216-T257 VanDerWaalsContact CE3-O 3.32Å; Q217-T257 PolarHBondContact N-O 3.15Å; Q217-T257 PolarHBondContact O-N 3.19Å; T257-H259 PolarHBondContact OG1-NE2 2.82Å; T257-T270 HydrophobicContact CG2-CG2 3.88Å; T257-L271 CarbonylContact C-O 3.45Å; T257-L271 WeakPolarHBondContact CA-O 3.39Å; T257-R272 HydrophobicContact CG2-CG 3.47Å; T257-R272 VanDerWaalsContact CG2-CG 3.47Å
258C97.1Very high94.8Very high0 Ų056.6 Ų56.60%031%0.31CS..EExtended strand (participates in β ladder)trans-95126.9169.11740000109.7C202 T215 W216 T270 L271C202-C258 HydrophobicContact CB-CB 3.51Å; C202-C258 WeakPolarHBondContact CB-SG 3.04Å; C202-C258 WeakPolarHBondContact SG-CB 3.35Å; C202-C258 CovalentContact SG-SG 2.03Å; C202-C258 PolarHBondContact SG-SG 2.89Å; T215-C258 CarbonylContact O-C 3.53Å; T215-C258 WeakPolarHBondContact O-CA 3.48Å; W216-C258 HydrophobicContact CD2-CB 4.2Å; W216-C258 HydrophobicContact CE3-CB 4.15Å; W216-C258 HydrophobicContact CH2-CB 4.17Å; W216-C258 HydrophobicContact CZ2-CB 4.16Å; W216-C258 HydrophobicContact CZ3-CB 4.12Å; C258-T270 CarbonylContact O-C 3.59Å; C258-T270 WeakPolarHBondContact O-CA 3.4Å; C258-L271 HydrophobicContact CB-CB 4.24Å; C258-L271 PolarHBondContact N-O 3.35Å; C258-L271 PolarHBondContact O-N 3.42Å
259H97Very high94.9Very high34 Ų3459.5 Ų59.516%0.15733%0.325CS..EExtended strand (participates in β ladder)trans-106129.4177-63.2-101.2000109.8L214 T215 Q217 T257 L269 T270L214-H259 WeakPolarHBondContact CA-O 2.96Å; T215-H259 PolarHBondContact N-O 3.2Å; T215-H259 PolarHBondContact O-N 3.16Å; Q217-H259 PolarHBondContact OE1-NE2 2.89Å; Q217-H259 VanDerWaalsContact OE1-NE2 3.14Å; T257-H259 PolarHBondContact OG1-NE2 2.82Å; H259-L269 WeakPolarHBondContact CA-O 3.42Å; H259-T270 PolarHBondContact ND1-OG1 3.03Å
260V97.9Very high94.9Very high0 Ų061 Ų610%033%0.334CS..EExtended strand (participates in β ladder)trans-122119.7-178.6-175.10000109P184 T186 I212 T213 L214 L265 P268 L269 L271P184-V260 HydrophobicContact CG-CG1 3.95Å; T186-V260 HydrophobicContact CG2-CB 4.5Å; T186-V260 HydrophobicContact CG2-CG1 4.25Å; T186-V260 HydrophobicContact CG2-CG2 4.1Å; I212-V260 HydrophobicContact CD1-CG1 3.97Å; I212-V260 HydrophobicContact CG1-CG1 4.32Å; T213-V260 WeakPolarHBondContact O-CA 3.21Å; L214-V260 HydrophobicContact CD1-CG1 4.05Å; L214-V260 HydrophobicContact CG-CG2 4.3Å; V260-L265 HydrophobicContact CG1-CD1 4.18Å; V260-P268 WeakPolarHBondContact O-CA 3.48Å; V260-L269 HydrophobicContact CB-CB 4.33Å; V260-L269 PolarHBondContact N-O 3.37Å; V260-L269 PolarHBondContact O-N 3.45Å; V260-L271 HydrophobicContact CG2-CD1 3.91Å
261Q98.1Very high95.2Very high104 Ų10460 Ų6049%0.48632%0.324SS..EExtended strand (participates in β ladder)trans-115.7127.9174-51.9-177.917.200109.2I212 T213 P268I212-Q261 VanDerWaalsContact CG1-O 3.31Å; I212-Q261 WeakPolarHBondContact CG1-O 3.38Å; T213-Q261 PolarHBondContact N-O 3.15Å; T213-Q261 PolarHBondContact O-N 3.49Å; Q261-P268 HydrophobicContact CG-CB 4.06Å; Q261-P268 HydrophobicContact CG-CG 4.13Å
262H97.6Very high95.4Very high16 Ų1664.3 Ų64.37%0.07432%0.32CS..  trans-153.3146.4-179.9-174-99.7000108.5D182 P184 F207 Y208 P209 E211 I212 G264 L265D182-H262 PolarHBondContact O-CE1 2.73Å; D182-H262 VanDerWaalsContact O-CE1 3.3Å; P184-H262 HydrophobicContact CG-CB 4.11Å; F207-H262 AromaticContact CD2-CD2 3.85Å; F207-H262 AromaticContact CD2-NE2 3.67Å; Y208-H262 PolarHBondContact O-CE1 3.09Å; P209-H262 PolarHBondContact O-NE2 2.99Å; E211-H262 PolarHBondContact O-CD2 2.95Å; I212-H262 HydrophobicContact CD1-CB 4.27Å; I212-H262 HydrophobicContact CG1-CB 4.05Å; H262-G264 PolarHBondContact ND1-N 3.21Å; H262-G264 PolarHBondContact O-N 3.14Å; H262-L265 HydrophobicContact CB-CD1 3.97Å; H262-L265 HydrophobicContact CB-CG 4.15Å; H262-L265 WeakPolarHBondContact O-CB 3.37Å; H262-L265 PolarHBondContact O-N 3.28Å
263E95Very high95.2Very high153 Ų15363.9 Ų63.972%0.71532%0.315SS*.THydrogen-bonded Turntrans-60-29-179.7-175.4174.1178.600112.7T181 L265T181-E263 HydrophobicContact CG2-CB 4.11Å; T181-E263 HydrophobicContact CG2-CG 4.21Å; E263-L265 PolarHBondContact O-N 3.18Å
264G94.5Very high94.6Very high20 Ų2070.6 Ų70.621%0.20635%0.347CS..THydrogen-bonded Turntrans-74.4-9.917800000113.9H262H262-G264 PolarHBondContact ND1-N 3.21Å; H262-G264 PolarHBondContact O-N 3.14Å
265L96.7Very high93.2Very high25 Ų2572.3 Ų72.313%0.13136%0.358CS..  trans-96.6125.5177.8-64.2170.9000109.8P183 P184 V260 H262 E263 K267 L269P183-L265 HydrophobicContact CB-CD2 3.92Å; P184-L265 HydrophobicContact CG-CD1 3.84Å; P184-L265 HydrophobicContact CG-CD2 4.42Å; P184-L265 HydrophobicContact CG-CG 4.2Å; V260-L265 HydrophobicContact CG1-CD1 4.18Å; H262-L265 HydrophobicContact CB-CD1 3.97Å; H262-L265 HydrophobicContact CB-CG 4.15Å; H262-L265 WeakPolarHBondContact O-CB 3.37Å; H262-L265 PolarHBondContact O-N 3.28Å; E263-L265 PolarHBondContact O-N 3.18Å; L265-K267 WeakPolarHBondContact CB-O 3.38Å; L265-K267 PolarHBondContact O-N 3.43Å; L265-L269 HydrophobicContact CD1-CB 4.43Å; L265-L269 HydrophobicContact CD1-CD1 3.85Å; L265-L269 HydrophobicContact CD1-CG 3.82Å; L265-L269 HydrophobicContact CD2-CD1 3.6Å; L265-L269 HydrophobicContact CD2-CG 3.91Å; L265-L269 HydrophobicContact CG-CD1 4.39Å; L265-L269 HydrophobicContact CG-CG 4.44Å
266P95.3Very high91.1Very high134 Ų13472.2 Ų72.287%0.8737%0.373SS*.SBendtrans-65.3-24.2177.627-34.8000112.4
267K95.9Very high88.6Confident166 Ų16676.6 Ų76.672%0.72241%0.405SS*.SBendtrans-145.7150.4173.4-64.7-176.3-178.11780109.1L265 L269L265-K267 WeakPolarHBondContact CB-O 3.38Å; L265-K267 PolarHBondContact O-N 3.43Å; K267-L269 PolarHBondContact O-N 3.47Å
268P96.3Very high85.8Confident77 Ų7783.7 Ų83.750%0.544%0.437SS..  trans-51.2136.1171.9-28.136.4000112V260 Q261V260-P268 WeakPolarHBondContact O-CA 3.48Å; Q261-P268 HydrophobicContact CG-CB 4.06Å; Q261-P268 HydrophobicContact CG-CG 4.13Å
269L96.3Very high83.1Confident62 Ų6288.7 Ų88.733%0.32547%0.47SS..EExtended strand (participates in β ladder)trans-87.1142.4173.2-66.9176.9000109.7T186 H259 V260 L265 K267T186-L269 HydrophobicContact CG2-CD1 4.41Å; H259-L269 WeakPolarHBondContact CA-O 3.42Å; V260-L269 HydrophobicContact CB-CB 4.33Å; V260-L269 PolarHBondContact N-O 3.37Å; V260-L269 PolarHBondContact O-N 3.45Å; L265-L269 HydrophobicContact CD1-CB 4.43Å; L265-L269 HydrophobicContact CD1-CD1 3.85Å; L265-L269 HydrophobicContact CD1-CG 3.82Å; L265-L269 HydrophobicContact CD2-CD1 3.6Å; L265-L269 HydrophobicContact CD2-CG 3.91Å; L265-L269 HydrophobicContact CG-CD1 4.39Å; L265-L269 HydrophobicContact CG-CG 4.44Å; K267-L269 PolarHBondContact O-N 3.47Å
270T96.3Very high80.6Confident79 Ų7993.3 Ų93.349%0.48550%0.501SS..EExtended strand (participates in β ladder)trans-121.8117.4171.2-56.30000107.9T257 C258 H259T257-T270 HydrophobicContact CG2-CG2 3.88Å; C258-T270 CarbonylContact O-C 3.59Å; C258-T270 WeakPolarHBondContact O-CA 3.4Å; H259-T270 PolarHBondContact ND1-OG1 3.03Å
271L94.5Very high78.4Confident35 Ų3598.1 Ų98.118%0.18353%0.525CS..EExtended strand (participates in β ladder)trans-104.9137-179.6-63.1148000108.7T186 M188 T257 C258 V260T186-L271 HydrophobicContact CG2-CD1 4.09Å; M188-L271 HydrophobicContact CG-CB 4.24Å; M188-L271 HydrophobicContact SD-CB 3.74Å; T257-L271 CarbonylContact C-O 3.45Å; T257-L271 WeakPolarHBondContact CA-O 3.39Å; C258-L271 HydrophobicContact CB-CB 4.24Å; C258-L271 PolarHBondContact N-O 3.35Å; C258-L271 PolarHBondContact O-N 3.42Å; V260-L271 HydrophobicContact CG2-CD1 3.91Å
272R92.4Very high76.1Confident158 Ų15897.5 Ų97.560%0.59653%0.53SS*.EExtended strand (participates in β ladder)trans-117.9150.4168.6-73.8-177.4176.9164-0.8108.4T257 E274T257-R272 HydrophobicContact CG2-CG 3.47Å; T257-R272 VanDerWaalsContact CG2-CG 3.47Å; R272-E274 PolarHBondContact O-N 3.08Å; R272-E274 VanDerWaalsContact O-N 3.07Å
273W89.4Confident74.2Confident50 Ų50102.2 Ų102.219%0.18956%0.555CS.*  trans-63.1114.2170.3176.8-120.7000107.8M188 H190 L200 E253 Q254M188-W273 HydrophobicContact CB-CE3 3.94Å; M188-W273 HydrophobicContact CB-CZ3 4.35Å; M188-W273 HydrophobicContact CE-CB 3.78Å; M188-W273 PolarHBondContact SD-N 3.18Å; H190-W273 HydrophobicContact CB-CD2 4.17Å; H190-W273 HydrophobicContact CB-CE3 4.15Å; H190-W273 HydrophobicContact CB-CH2 3.37Å; H190-W273 HydrophobicContact CB-CZ2 3.34Å; H190-W273 HydrophobicContact CB-CZ3 3.78Å; H190-W273 AromaticContact CG-CZ2 3.92Å; L200-W273 HydrophobicContact CD1-CB 4.29Å; L200-W273 HydrophobicContact CD2-CB 4.08Å; L200-W273 HydrophobicContact CD2-CD2 4.06Å; L200-W273 HydrophobicContact CD2-CE3 4.32Å; L200-W273 HydrophobicContact CD2-CG 3.94Å; E253-W273 HydrophobicContact CB-CB 4.23Å; E253-W273 HydrophobicContact CB-CG 4.24Å; Q254-W273 PolarHBondContact NE2-O 3.41Å; Q254-W273 PolarHBondContact OE1-O 2.9Å
274E78.3Confident72.2Confident162 Ų162100.6 Ų100.676%0.75756%0.555SS**  trans-85.1118.8165.8-72-177.7175.200106.7R272 S276R272-E274 PolarHBondContact O-N 3.08Å; R272-E274 VanDerWaalsContact O-N 3.07Å; E274-S276 PolarHBondContact O-N 3.08Å
275L62.9Low70.4Confident124 Ų124101.8 Ų101.865%0.64957%0.568SS**  trans-59.198.3161.4-87121000105.4S277L275-S277 PolarHBondContact O-N 3.16Å
276S50.1Low68.8Low101 Ų101105.3 Ų105.371%0.70659%0.585SS**  trans-59.895.3168.4-175.10000106E274 Q278E274-S276 PolarHBondContact O-N 3.08Å; S276-Q278 PolarHBondContact O-N 3.41Å
277S41.6Very low67.4Low99 Ų99103.5 Ų103.569%0.69257%0.568SS**  trans-57.893.3154.648.40000104.7L275 P279L275-S277 PolarHBondContact O-N 3.16Å; S277-P279 VanDerWaalsContact O-CD 3.23Å; S277-P279 WeakPolarHBondContact O-CD 3.37Å
278Q39.1Very low66Low159 Ų15998 Ų9874%0.74355%0.553SS**  trans-45.2120.2148.3-81.4-174.3-16.400104.6S276 T280S276-Q278 PolarHBondContact O-N 3.41Å; Q278-T280 PolarHBondContact O-N 3.14Å
279P39.1Very low64.8Low105 Ų10595.8 Ų95.868%0.68254%0.544SS*.  trans-62.7101168.3-12.627.5000104.2S277 I281S277-P279 VanDerWaalsContact O-CD 3.23Å; S277-P279 WeakPolarHBondContact O-CD 3.37Å; P279-I281 HydrophobicContact CB-CD1 4.07Å; P279-I281 HydrophobicContact CB-CG1 3.81Å; P279-I281 PolarHBondContact O-N 3.41Å
280T45.9Very low63.9Low131 Ų13198.3 Ų98.380%0.80456%0.557SS**  trans-67.365.9153.811.50000105.7Q278 P282Q278-T280 PolarHBondContact O-N 3.14Å; T280-P282 VanDerWaalsContact O-CD 3.23Å; T280-P282 WeakPolarHBondContact O-CD 3.45Å; T280-P282 VanDerWaalsContact O-N 3.15Å
281I50.7Low62.9Low101 Ų10199.1 Ų99.152%0.51856%0.562SS.*  trans-59.5116.5157-66.5166.5000102.7P279 I283 I286P279-I281 HydrophobicContact CB-CD1 4.07Å; P279-I281 HydrophobicContact CB-CG1 3.81Å; P279-I281 PolarHBondContact O-N 3.41Å; I281-I283 HydrophobicContact CB-CG1 4.49Å; I281-I283 HydrophobicContact CG2-CG1 4.13Å; I281-I283 PolarHBondContact O-N 2.82Å; I281-I286 HydrophobicContact CG2-CD1 4.09Å
282P50.5Low61.9Low91 Ų91103.2 Ų103.259%0.59158%0.584SS**  trans-74.380.3178.631.3-30.8000106.3T280 V284 G285 I286T280-P282 VanDerWaalsContact O-CD 3.23Å; T280-P282 WeakPolarHBondContact O-CD 3.45Å; T280-P282 VanDerWaalsContact O-N 3.15Å; P282-V284 PolarHBondContact O-N 3.44Å; P282-G285 PolarHBondContact O-N 2.86Å; P282-I286 PolarHBondContact O-N 3.18Å
283I56.8Low61Low114 Ų114100.9 Ų100.959%0.58558%0.582SS**Hα-helixtrans-53.3-31177.7-67.1171.4000109.3I281 G285 I286 I287I281-I283 HydrophobicContact CB-CG1 4.49Å; I281-I283 HydrophobicContact CG2-CG1 4.13Å; I281-I283 PolarHBondContact O-N 2.82Å; I283-G285 PolarHBondContact O-N 3.13Å; I283-I286 PolarHBondContact O-N 3.3Å; I283-I287 HydrophobicContact CG2-CD1 3.69Å; I283-I287 HydrophobicContact CG2-CG1 4.31Å; I283-I287 VanDerWaalsContact O-CG1 3.28Å; I283-I287 WeakPolarHBondContact O-CG1 3.39Å; I283-I287 PolarHBondContact O-N 3.26Å
284V54.3Low60.2Low119 Ų119100.2 Ų100.272%0.72159%0.591SS**Hα-helixtrans-61.8-39.5174.5-174.40000112.9P282 A288P282-V284 PolarHBondContact O-N 3.44Å; V284-A288 VanDerWaalsContact O-CB 3.31Å; V284-A288 WeakPolarHBondContact O-CB 3.03Å; V284-A288 PolarHBondContact O-N 2.96Å
285G56.2Low60.1Low46 Ų4695.3 Ų95.347%0.47458%0.578SS.*Hα-helixtrans-70.7-36.6-179.900000113P282 I283 G289P282-G285 PolarHBondContact O-N 2.86Å; I283-G285 PolarHBondContact O-N 3.13Å; G285-G289 PolarHBondContact O-N 3.27Å
286I63.5Low60.8Low98 Ų9894.2 Ų94.250%0.50358%0.576SS.*Hα-helixtrans-71.6-42.2177.2-61.7173.7000110.4I281 P282 I283 G289 L290I281-I286 HydrophobicContact CG2-CD1 4.09Å; P282-I286 PolarHBondContact O-N 3.18Å; I283-I286 PolarHBondContact O-N 3.3Å; I286-G289 PolarHBondContact O-N 2.89Å; I286-L290 HydrophobicContact CG2-CD1 3.97Å; I286-L290 HydrophobicContact CG2-CG 4.48Å; I286-L290 WeakPolarHBondContact O-CB 3.46Å; I286-L290 WeakPolarHBondContact O-CG 3.44Å; I286-L290 PolarHBondContact O-N 3.3Å
287I64.8Low61.9Low97 Ų9794.5 Ų94.550%0.49757%0.569SS.*Hα-helixtrans-64.1-45.7176.1-67171.7000110.6I283 G289 L290 V291I283-I287 HydrophobicContact CG2-CD1 3.69Å; I283-I287 HydrophobicContact CG2-CG1 4.31Å; I283-I287 VanDerWaalsContact O-CG1 3.28Å; I283-I287 WeakPolarHBondContact O-CG1 3.39Å; I283-I287 PolarHBondContact O-N 3.26Å; I287-G289 VanDerWaalsContact C-N 3.34Å; I287-G289 PolarHBondContact O-N 3.15Å; I287-L290 PolarHBondContact O-N 2.85Å; I287-V291 HydrophobicContact CG2-CG2 4.27Å; I287-V291 WeakPolarHBondContact O-CB 3.4Å; I287-V291 VanDerWaalsContact O-CG2 3.27Å; I287-V291 WeakPolarHBondContact O-CG2 3.33Å; I287-V291 PolarHBondContact O-N 3.04Å
288A66.8Low63.3Low50 Ų5093.9 Ų93.941%0.41356%0.561SS.*Hα-helixtrans-60.8-42.717700000112V284 V291 L292V284-A288 VanDerWaalsContact O-CB 3.31Å; V284-A288 WeakPolarHBondContact O-CB 3.03Å; V284-A288 PolarHBondContact O-N 2.96Å; A288-V291 PolarHBondContact O-N 3.18Å; A288-L292 WeakPolarHBondContact O-CB 3.27Å; A288-L292 VanDerWaalsContact O-CG 3.3Å; A288-L292 WeakPolarHBondContact O-CG 3.42Å; A288-L292 PolarHBondContact O-N 3.2Å
289G71.6Confident64.9Low31 Ų3188.4 Ų88.432%0.3255%0.548SS..Hα-helixtrans-62.1-43.9175.700000113.2G285 I286 I287 L292 L293G285-G289 PolarHBondContact O-N 3.27Å; I286-G289 PolarHBondContact O-N 2.89Å; I287-G289 VanDerWaalsContact C-N 3.34Å; I287-G289 PolarHBondContact O-N 3.15Å; G289-L292 PolarHBondContact O-N 2.86Å; G289-L293 WeakPolarHBondContact O-CB 3.48Å; G289-L293 PolarHBondContact O-N 2.89Å
290L77.4Confident66.5Low114 Ų11486.2 Ų86.260%0.59754%0.538SS*.Hα-helixtrans-68.4-38.3178.5-74.6170.9000112.8I286 I287 L293 G294I286-L290 HydrophobicContact CG2-CD1 3.97Å; I286-L290 HydrophobicContact CG2-CG 4.48Å; I286-L290 WeakPolarHBondContact O-CB 3.46Å; I286-L290 WeakPolarHBondContact O-CG 3.44Å; I286-L290 PolarHBondContact O-N 3.3Å; I287-L290 PolarHBondContact O-N 2.85Å; L290-L293 PolarHBondContact O-N 3.43Å; L290-G294 PolarHBondContact O-N 2.93Å
291V75.8Confident67.9Low97 Ų9784 Ų8459%0.58852%0.524SS*.Hα-helixtrans-65.6-42.8175.7171.50000110.8I287 A288 G294 A295I287-V291 HydrophobicContact CG2-CG2 4.27Å; I287-V291 WeakPolarHBondContact O-CB 3.4Å; I287-V291 VanDerWaalsContact O-CG2 3.27Å; I287-V291 WeakPolarHBondContact O-CG2 3.33Å; I287-V291 PolarHBondContact O-N 3.04Å; A288-V291 PolarHBondContact O-N 3.18Å; V291-G294 PolarHBondContact O-N 3.3Å; V291-A295 WeakPolarHBondContact O-CB 3.5Å; V291-A295 PolarHBondContact O-N 2.73Å
292L72.8Confident69Low121 Ų12183.1 Ų83.163%0.63452%0.524SS*.Hα-helixtrans-63.9-45.2176.3-74.5169.1000111.9A288 G289 G294 A295 V296A288-L292 WeakPolarHBondContact O-CB 3.27Å; A288-L292 VanDerWaalsContact O-CG 3.3Å; A288-L292 WeakPolarHBondContact O-CG 3.42Å; A288-L292 PolarHBondContact O-N 3.2Å; G289-L292 PolarHBondContact O-N 2.86Å; L292-G294 PolarHBondContact O-N 3.1Å; L292-A295 PolarHBondContact O-N 2.95Å; L292-V296 VanDerWaalsContact O-CG2 3.32Å; L292-V296 WeakPolarHBondContact O-CG2 3.49Å; L292-V296 PolarHBondContact O-N 3.36Å
293L73.6Confident70Confident108 Ų10881.6 Ų81.657%0.56552%0.518SS*.Hα-helixtrans-61.2-43.8175-83.7160000111.8G289 L290 A295 V296 I297G289-L293 WeakPolarHBondContact O-CB 3.48Å; G289-L293 PolarHBondContact O-N 2.89Å; L290-L293 PolarHBondContact O-N 3.43Å; L293-A295 PolarHBondContact O-N 3.48Å; L293-V296 PolarHBondContact O-N 3.42Å; L293-I297 VanDerWaalsContact O-CG1 3.28Å; L293-I297 WeakPolarHBondContact O-CG1 3.07Å; L293-I297 PolarHBondContact O-N 2.88Å
294G73.6Confident70.7Confident37 Ų3778.9 Ų78.938%0.38151%0.513SS..Hα-helixtrans-59.2-44.6176.200000112.6L290 V291 L292 I297 T298L290-G294 PolarHBondContact O-N 2.93Å; V291-G294 PolarHBondContact O-N 3.3Å; L292-G294 PolarHBondContact O-N 3.1Å; G294-I297 PolarHBondContact O-N 2.93Å; G294-T298 PolarHBondContact O-N 2.96Å; G294-T298 PolarHBondContact O-OG1 3.44Å
295A75.3Confident71.5Confident58 Ų5877.2 Ų77.248%0.47950%0.503SS..Hα-helixtrans-66-39.8178.100000112.8V291 L292 L293 T298 G299V291-A295 WeakPolarHBondContact O-CB 3.5Å; V291-A295 PolarHBondContact O-N 2.73Å; L292-A295 PolarHBondContact O-N 2.95Å; L293-A295 PolarHBondContact O-N 3.48Å; A295-T298 WeakPolarHBondContact CA-OG1 3.47Å; A295-T298 PolarHBondContact O-OG1 3.37Å; A295-G299 PolarHBondContact O-N 2.87Å
296V77.4Confident72.2Confident101 Ų10181.2 Ų81.261%0.61251%0.511SS*.Hα-helixtrans-65.1-43.6176.5172.10000111L292 L293 G299 A300L292-V296 VanDerWaalsContact O-CG2 3.32Å; L292-V296 WeakPolarHBondContact O-CG2 3.49Å; L292-V296 PolarHBondContact O-N 3.36Å; L293-V296 PolarHBondContact O-N 3.42Å; V296-G299 PolarHBondContact O-N 3.38Å; V296-A300 WeakPolarHBondContact O-CB 3.44Å; V296-A300 PolarHBondContact O-N 3.16Å
297I74.2Confident72.4Confident107 Ų10786.2 Ų86.255%0.54952%0.524SS..Hα-helixtrans-65.3-45.3179-66.2168.4000110.5L293 G294 G299 A300 V301L293-I297 VanDerWaalsContact O-CG1 3.28Å; L293-I297 WeakPolarHBondContact O-CG1 3.07Å; L293-I297 PolarHBondContact O-N 2.88Å; G294-I297 PolarHBondContact O-N 2.93Å; I297-G299 PolarHBondContact O-N 3.31Å; I297-A300 PolarHBondContact O-N 2.85Å; I297-V301 HydrophobicContact CG2-CG2 4.47Å; I297-V301 VanDerWaalsContact O-CG2 3.29Å; I297-V301 WeakPolarHBondContact O-CG2 3.35Å; I297-V301 PolarHBondContact O-N 3.48Å
298T71.1Confident72.4Confident87 Ų8791 Ų9153%0.53454%0.535SS..Hα-helixtrans-63.7-42.1176.524.30000111.9G294 A295 A300 V301 V302G294-T298 PolarHBondContact O-N 2.96Å; G294-T298 PolarHBondContact O-OG1 3.44Å; A295-T298 WeakPolarHBondContact CA-OG1 3.47Å; A295-T298 PolarHBondContact O-OG1 3.37Å; T298-A300 PolarHBondContact O-N 2.9Å; T298-V301 PolarHBondContact O-N 3.22Å; T298-V302 VanDerWaalsContact O-CG2 3.29Å; T298-V302 WeakPolarHBondContact O-CG2 3.49Å; T298-V302 PolarHBondContact O-N 3.03Å
299G71.9Confident72Confident44 Ų4498 Ų9845%0.45455%0.551SS.*Hα-helixtrans-58.9-44.5174.300000112.9A295 V296 I297 V302 A303A295-G299 PolarHBondContact O-N 2.87Å; V296-G299 PolarHBondContact O-N 3.38Å; I297-G299 PolarHBondContact O-N 3.31Å; G299-V302 PolarHBondContact O-N 3.09Å; G299-A303 WeakPolarHBondContact O-CB 3.43Å; G299-A303 PolarHBondContact O-N 3.46Å
300A73.6Confident71.1Confident59 Ų59105.3 Ų105.349%0.48857%0.574SS.*Hα-helixtrans-65.1-41.2177.900000112.5V296 I297 T298 A303 A304V296-A300 WeakPolarHBondContact O-CB 3.44Å; V296-A300 PolarHBondContact O-N 3.16Å; I297-A300 PolarHBondContact O-N 2.85Å; T298-A300 PolarHBondContact O-N 2.9Å; A300-A303 PolarHBondContact O-N 3.23Å; A300-A304 WeakPolarHBondContact O-CB 3.38Å; A300-A304 PolarHBondContact O-N 3.48Å
301V75Confident70Confident83 Ų83103.5 Ų103.550%0.50357%0.571SS.*Hα-helixtrans-65.6-44.6177.1172.90000110.9I297 T298 A303 A304 V305I297-V301 HydrophobicContact CG2-CG2 4.47Å; I297-V301 VanDerWaalsContact O-CG2 3.29Å; I297-V301 WeakPolarHBondContact O-CG2 3.35Å; I297-V301 PolarHBondContact O-N 3.48Å; T298-V301 PolarHBondContact O-N 3.22Å; V301-A303 PolarHBondContact O-N 2.96Å; V301-A304 PolarHBondContact O-N 2.93Å; V301-V305 HydrophobicContact CG1-CG2 4.35Å; V301-V305 WeakPolarHBondContact O-CB 3.33Å; V301-V305 VanDerWaalsContact O-CG2 3.28Å; V301-V305 WeakPolarHBondContact O-CG2 3.4Å; V301-V305 PolarHBondContact O-N 2.86Å
302V73.9Confident68.8Low84 Ų84102.8 Ų102.851%0.50957%0.57SS.*Hα-helixtrans-62.5-44.2177.2173.30000110.8T298 G299 A304 V305 M306T298-V302 VanDerWaalsContact O-CG2 3.29Å; T298-V302 WeakPolarHBondContact O-CG2 3.49Å; T298-V302 PolarHBondContact O-N 3.03Å; G299-V302 PolarHBondContact O-N 3.09Å; V302-A304 PolarHBondContact O-N 2.98Å; V302-V305 PolarHBondContact O-N 3.32Å; V302-M306 HydrophobicContact CG1-CG 4.49Å; V302-M306 HydrophobicContact CG1-SD 4.18Å; V302-M306 WeakPolarHBondContact O-CB 3.43Å; V302-M306 WeakPolarHBondContact O-CG 3.37Å; V302-M306 PolarHBondContact O-N 3.42Å
303A70.1Confident67.6Low58 Ų58104.4 Ų104.448%0.47958%0.58SS.*Hα-helixtrans-61.5-42.8175.800000112.3G299 A300 V301 M306 W307G299-A303 WeakPolarHBondContact O-CB 3.43Å; G299-A303 PolarHBondContact O-N 3.46Å; A300-A303 PolarHBondContact O-N 3.23Å; V301-A303 PolarHBondContact O-N 2.96Å; A303-M306 PolarHBondContact O-N 2.66Å; A303-W307 WeakPolarHBondContact O-CB 3.46Å; A303-W307 PolarHBondContact O-N 3Å
304A71.3Confident66.4Low58 Ų58110 Ų11048%0.47959%0.593SS.*Hα-helixtrans-65.7-39.8177.100000112.7A300 V301 V302 W307 R308A300-A304 WeakPolarHBondContact O-CB 3.38Å; A300-A304 PolarHBondContact O-N 3.48Å; V301-A304 PolarHBondContact O-N 2.93Å; V302-A304 PolarHBondContact O-N 2.98Å; A304-W307 PolarHBondContact O-N 3.34Å; A304-R308 PolarHBondContact O-N 3.23Å
305V71.7Confident64.7Low83 Ų83117.9 Ų117.950%0.50362%0.617SS.*Hα-helixtrans-67.6-41.7176.31710000111.1V301 V302 W307 R308 R309V301-V305 HydrophobicContact CG1-CG2 4.35Å; V301-V305 WeakPolarHBondContact O-CB 3.33Å; V301-V305 VanDerWaalsContact O-CG2 3.28Å; V301-V305 WeakPolarHBondContact O-CG2 3.4Å; V301-V305 PolarHBondContact O-N 2.86Å; V302-V305 PolarHBondContact O-N 3.32Å; V305-W307 VanDerWaalsContact C-N 3.35Å; V305-R308 PolarHBondContact O-N 2.9Å; V305-R309 PolarHBondContact O-N 3.48Å
306M70.3Confident62.8Low130 Ų130119.1 Ų119.164%0.6464%0.636SS**Hα-helixtrans-63.8-39.4174.3-74.1-176.367.700111.9V302 A303 R309 K310V302-M306 HydrophobicContact CG1-CG 4.49Å; V302-M306 HydrophobicContact CG1-SD 4.18Å; V302-M306 WeakPolarHBondContact O-CB 3.43Å; V302-M306 WeakPolarHBondContact O-CG 3.37Å; V302-M306 PolarHBondContact O-N 3.42Å; A303-M306 PolarHBondContact O-N 2.66Å; M306-R309 PolarHBondContact O-N 2.98Å; M306-K310 WeakPolarHBondContact O-CB 3.45Å; M306-K310 PolarHBondContact O-N 3.09Å
307W69.5Low60.6Low203 Ų203118.2 Ų118.277%0.76965%0.646SS**Hα-helixtrans-63.2-44.8174-162.5-54.7000111.3A303 A304 V305 R309 K310 S311A303-W307 WeakPolarHBondContact O-CB 3.46Å; A303-W307 PolarHBondContact O-N 3Å; A304-W307 PolarHBondContact O-N 3.34Å; V305-W307 VanDerWaalsContact C-N 3.35Å; W307-R309 PolarHBondContact O-N 3.21Å; W307-K310 PolarHBondContact O-N 3.15Å; W307-S311 PolarHBondContact O-N 3.07Å; W307-S311 PolarHBondContact O-OG 2.93Å
308R64.3Low58.6Low198 Ų198118.3 Ų118.375%0.74766%0.657SS**Hα-helixtrans-60.3-45.4175.7-92.4-172.8179.2173.91.3112A304 V305 K310 S311 S312A304-R308 PolarHBondContact O-N 3.23Å; V305-R308 PolarHBondContact O-N 2.9Å; R308-K310 VanDerWaalsContact C-N 3.34Å; R308-K310 PolarHBondContact O-N 3Å; R308-S311 WeakPolarHBondContact CA-OG 3.22Å; R308-S311 PolarHBondContact O-N 3.06Å; R308-S311 VanDerWaalsContact O-N 3.15Å; R308-S311 PolarHBondContact O-OG 3.31Å; R308-S312 PolarHBondContact O-N 2.99Å; R308-S312 VanDerWaalsContact O-N 3.08Å; R308-S312 PolarHBondContact O-OG 3.25Å
309R58.5Low56.9Low196 Ų196124.4 Ų124.474%0.7467%0.671SS**Hα-helixtrans-61.6-38.7175.9-99.7-175.8168.4176.8-2.8112.8V305 M306 W307 S311 S312V305-R309 PolarHBondContact O-N 3.48Å; M306-R309 PolarHBondContact O-N 2.98Å; W307-R309 PolarHBondContact O-N 3.21Å; R309-S311 VanDerWaalsContact C-N 3.3Å; R309-S311 PolarHBondContact O-N 3.17Å; R309-S312 PolarHBondContact O-N 3.45Å; R309-S312 PolarHBondContact O-OG 3.35Å
310K52.7Low55.2Low185 Ų185129.6 Ų129.680%0.80470%0.695SS**Hα-helixtrans-71.2-24.4176.5-163.4173.5-178.7178.70113M306 W307 R308M306-K310 WeakPolarHBondContact O-CB 3.45Å; M306-K310 PolarHBondContact O-N 3.09Å; W307-K310 PolarHBondContact O-N 3.15Å; R308-K310 VanDerWaalsContact C-N 3.34Å; R308-K310 PolarHBondContact O-N 3Å
311S53.3Low53.3Low76 Ų76135.7 Ų135.753%0.53171%0.713SS.*Hα-helixtrans-85-22.6176.267.50000114.5W307 R308 R309W307-S311 PolarHBondContact O-N 3.07Å; W307-S311 PolarHBondContact O-OG 2.93Å; R308-S311 WeakPolarHBondContact CA-OG 3.22Å; R308-S311 PolarHBondContact O-N 3.06Å; R308-S311 VanDerWaalsContact O-N 3.15Å; R308-S311 PolarHBondContact O-OG 3.31Å; R309-S311 VanDerWaalsContact C-N 3.3Å; R309-S311 PolarHBondContact O-N 3.17Å
312S51.6Low51.2Low82 Ų82136.3 Ų136.357%0.57373%0.727SS**Hα-helixtrans-81.7-18.1178.955.40000114.2R308 R309 R314R308-S312 PolarHBondContact O-N 2.99Å; R308-S312 VanDerWaalsContact O-N 3.08Å; R308-S312 PolarHBondContact O-OG 3.25Å; R309-S312 PolarHBondContact O-N 3.45Å; R309-S312 PolarHBondContact O-OG 3.35Å; S312-R314 VanDerWaalsContact C-N 3.27Å; S312-R314 PolarHBondContact O-N 3.24Å
313D47.1Very low49.3Very low155 Ų155136.7 Ų136.783%0.82974%0.739SS**THydrogen-bonded Turntrans-82.18-179.4-109-0.1000114.5
314R47.3Very low47.6Very low226 Ų226139.2 Ų139.285%0.85375%0.753SS**THydrogen-bonded Turntrans-118.98.2-174.6-148.7175.7170.5160.5-1.2116.6S312S312-R314 VanDerWaalsContact C-N 3.27Å; S312-R314 PolarHBondContact O-N 3.24Å
315K38.3Very low45.9Very low202 Ų202142 Ų14288%0.87877%0.769SS**  trans-143.684.8171.6-82.9-172.5175.4177.60112
316G35.8Very low44.2Very low85 Ų85145.1 Ų145.188%0.87678%0.783SS**  trans-89.4140.9153.100000110.1
317G32.2Very low42.9Very low81 Ų81145 Ų14584%0.83579%0.794SS**  trans146.5101.7159.300000118.2
318S31.6Very low41.4Very low110 Ų110139.6 Ų139.677%0.76979%0.794SS**  trans84.4115.3138.1-159.60000123.2
319Y35.3Very low40.3Very low214 Ų214139.8 Ų139.884%0.83980%0.803SS**  trans7.6138.2144.6-62.6-88.2000122.3
320T35.2Very low39.2Very low153 Ų153133.6 Ų133.694%0.93980%0.8SS**  -169.3158.7112.323.20000112.2
321Q34Very low38.6Very low187 Ų187130 Ų13087%0.87480%0.799SS**  trans-100.3166.5-167.2174.3179.1-3.100112.9
322A31.8Very low37.9Very low96 Ų96133.7 Ų133.779%0.79381%0.812SS**  trans95.6141162.900000115.7
323A33.9Very low37.4Very low93 Ų93135.8 Ų135.877%0.76982%0.821SS**  cis-158.8153.6-300000110.1
324S33.2Very low37.1Very low110 Ų110132.8 Ų132.877%0.76981%0.812SS**  trans26.7123.4140.3-174.40000120.6
325S36Very low36.7Very low116 Ų116129.6 Ų129.681%0.81181%0.811SS**  -173146.6101.556.10000113.5
326D36Very low36.9Very low150 Ų150126.4 Ų126.480%0.80281%0.809SS**  trans-60.1153.8-177.8-67.8-57000115.7
327S44Very low37.1Very low126 Ų126126.3 Ų126.388%0.88180%0.8SS**  trans-160.1126.6131.1-67.30000109.6
328A37.2Very low37.4Very low91 Ų91128.5 Ų128.575%0.75280%0.801SS**  trans-90.1-179.4-174.800000113.2
329Q40.5Very low37.8Very low201 Ų201136.6 Ų136.694%0.93982%0.822SS**  trans88.3121.7168.1-63.1178.8-31.200115.3
330G35.8Very low37.9Very low66 Ų66132.8 Ų132.868%0.6882%0.822SS**  cis179.5150.42.800000112.5
331S40.5Very low38Very low111 Ų111131.7 Ų131.778%0.77682%0.815SS**  trans50.2111.8142.4-490000118.9
332D39.4Very low38.3Very low153 Ų153128.6 Ų128.682%0.81881%0.812SS**  67.713981.4-79.7-18.9000112.2
333V40.4Very low38.6Very low125 Ų125130.5 Ų130.576%0.75881%0.813SS**  cis-164.715912.7122.60000108.1
334S40Very low38.9Very low92 Ų92132.9 Ų132.964%0.64382%0.816SS**  trans-71.5165.9178.8-39.10000115.9
335L40.1Very low39.3Very low160 Ų160134.4 Ų134.484%0.83882%0.819SS**  trans75.6136.2151.7-61.4154.7000115.2
336T41.2Very low39.6Very low134 Ų134135.7 Ų135.782%0.82282%0.82SS**  -171.2165.754.3-40.90000110.2
337A40.3Very low39.8Very low83 Ų83134.6 Ų134.669%0.68682%0.821SS**  trans-78.8-178.9-174.700000117.2
338C38.2Very low39.5Very low127 Ų127135.3 Ų135.386%0.85882%0.816SS**  trans94.8111.7153.5-66.30000118.2
339K40.3Very low39.7Very low281 Ų281139.4 Ų139.4100%1.22282%0.822SS**  -161085.6-125.3175.3-175.2172.80111.5

Retrieved 339 of 339 residues in 1477 ms (Link to these results)

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