A0A068EQF7_HUMAN Loading...

MHC class I antigen

AlphaFold DB , UniProt , Accession A0A068EQF7, Species HUMAN (Homo sapiens, Human), Gene HLA-B, Length 273 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
1S93.1Very high97.3Very high102 Ų10237.6 Ų37.671%0.71321%0.206SC*.  0163.9036.50000107.3V102S1-V102 WeakPolarHBondContact CA-O 3.37Å; S1-V102 VanDerWaalsContact CB-O 3.24Å; S1-V102 WeakPolarHBondContact CB-O 3.32Å
2H96Very high97.4Very high42 Ų4235.8 Ų35.819%0.19420%0.199CC..EExtended strand (participates in β ladder)trans-138.4160.1178.5-66.3-75.5000110.8D28 D101 V102 L167 L171 L178H2-D28 VanDerWaalsContact CA-OD1 3.23Å; H2-D28 WeakPolarHBondContact CA-OD1 3.38Å; H2-D28 IonicContact CE1-OD2 3.01Å; H2-D28 IonicContact CG-OD2 3.55Å; H2-D28 IonicContact ND1-OD1 2.74Å; H2-D28 IonicContact ND1-OD2 3.86Å; H2-D28 PolarHBondContact ND1-OD2 3.32Å; H2-D101 WeakPolarHBondContact O-CA 3.39Å; H2-V102 HydrophobicContact CB-CG2 4.06Å; H2-V102 PolarHBondContact N-O 2.72Å; H2-V102 WeakPolarHBondContact O-CG2 3.42Å; H2-V102 PolarHBondContact O-N 3.38Å; H2-L167 HydrophobicContact CB-CD2 4.34Å; H2-L171 HydrophobicContact CB-CD1 3.88Å; H2-L171 HydrophobicContact CB-CD2 4.1Å; H2-L178 PolarHBondContact CE1-O 3.22Å
3S95.7Very high97.4Very high23 Ų2339 Ų3916%0.16121%0.206CC..EExtended strand (participates in β ladder)trans-132.8153.2176.168.80000111.3V27 D28 R100 D101S3-V27 WeakPolarHBondContact O-CA 3.35Å; S3-D28 PolarHBondContact N-OD1 3.12Å; S3-D28 PolarHBondContact O-N 2.84Å; S3-D28 PolarHBondContact OG-OD1 3.15Å; S3-R100 VanDerWaalsContact CA-O 3.23Å; S3-R100 WeakPolarHBondContact CA-O 3.26Å; S3-R100 WeakPolarHBondContact CB-O 3.45Å; S3-D101 WeakPolarHBondContact CB-OD1 3.06Å
4M96.8Very high97.2Very high2 Ų240.4 Ų40.41%0.0122%0.218CC..EExtended strand (participates in β ladder)trans-130.5123.8169-167.9171.691.400108.2Y6 Y26 V27 G99 R100 W166 L167 Y170M4-Y6 HydrophobicContact CE-CE2 3.96Å; M4-Y26 WeakPolarHBondContact CA-O 3.35Å; M4-V27 HydrophobicContact CG-CG2 4.22Å; M4-G99 CarbonylContact O-C 3.58Å; M4-G99 WeakPolarHBondContact O-CA 3.31Å; M4-R100 PolarHBondContact N-O 2.84Å; M4-R100 PolarHBondContact O-N 3.22Å; M4-W166 HydrophobicContact CE-CB 4.35Å; M4-L167 HydrophobicContact CB-CB 4.41Å; M4-L167 HydrophobicContact CB-CD1 4.14Å; M4-L167 HydrophobicContact CB-CD2 4.19Å; M4-L167 HydrophobicContact CB-CG 4.49Å; M4-L167 HydrophobicContact SD-CB 4.08Å; M4-Y170 HydrophobicContact SD-CD2 3.7Å; M4-Y170 HydrophobicContact SD-CE2 3.6Å
5R96.8Very high97.1Very high50 Ų5043.5 Ų43.519%0.18926%0.264CS..EExtended strand (participates in β ladder)trans-132.3142.8-175.3-58-63.2-178.481.83.8110.6F7 G25 Y26 Y98 D101 H112R5-F7 HydrophobicContact CB-CD2 4.36Å; R5-F7 HydrophobicContact CB-CE2 3.55Å; R5-F7 HydrophobicContact CB-CZ 3.81Å; R5-F7 HydrophobicContact CG-CZ 4.39Å; R5-G25 WeakPolarHBondContact O-CA 3.45Å; R5-Y26 PolarHBondContact N-O 2.72Å; R5-Y26 PolarHBondContact O-N 2.97Å; R5-Y98 WeakPolarHBondContact CA-O 3.48Å; R5-D101 IonicContact CZ-OD1 3.62Å; R5-D101 IonicContact NE-OD1 2.82Å; R5-D101 IonicContact NH2-OD1 3.53Å; R5-D101 PolarHBondContact NH2-OD1 3.17Å; R5-D101 IonicContact NH2-OD2 3.56Å; R5-D101 PolarHBondContact NH2-OD2 3.4Å; R5-H112 PolarHBondContact NH2-NE2 2.9Å; R5-H112 VanDerWaalsContact NH2-NE2 3.17Å
6Y97.9Very high97Very high16 Ų1653.8 Ų53.86%0.06330%0.296CS..EExtended strand (participates in β ladder)trans-117.9136.9166.9-71.3-90.1000109.1M4 Y8 V24 F32 V33 M97 Y98M4-Y6 HydrophobicContact CE-CE2 3.96Å; Y6-Y8 HydrophobicContact CD1-CE1 4.36Å; Y6-Y8 HydrophobicContact CG-CE1 4.47Å; Y6-V24 WeakPolarHBondContact CA-O 3.42Å; Y6-F32 HydrophobicContact CE1-CZ 4.1Å; Y6-F32 AromaticContact CZ-CZ 3.83Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.45Å; Y6-V33 HydrophobicContact CE1-CG2 4.06Å; Y6-M97 WeakPolarHBondContact O-CA 3.45Å; Y6-Y98 VanDerWaalsContact CB-CE1 3.43Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.48Å; Y6-Y98 HydrophobicContact CD2-CE1 4.41Å; Y6-Y98 AromaticContact CD2-CE2 3.65Å; Y6-Y98 HydrophobicContact CD2-CE2 3.65Å; Y6-Y98 AromaticContact CD2-CZ 3.58Å; Y6-Y98 WeakPolarHBondContact CD2-OH 3.44Å; Y6-Y98 HydrophobicContact CE2-CE2 4.42Å; Y6-Y98 HydrophobicContact CG-CE1 4.15Å; Y6-Y98 HydrophobicContact CG-CE2 4.21Å; Y6-Y98 AromaticContact CG-CZ 3.67Å; Y6-Y98 PolarHBondContact N-O 3.14Å; Y6-Y98 PolarHBondContact O-N 2.84Å; Y6-Y98 VanDerWaalsContact O-N 3.13Å
7F98.8Very high96.9Very high79 Ų7954 Ų5435%0.34631%0.314SS..EExtended strand (participates in β ladder)trans-120.9117179.4-57.6-93.5000108.7R5 S23 V24 Y26 R96 M97R5-F7 HydrophobicContact CB-CD2 4.36Å; R5-F7 HydrophobicContact CB-CE2 3.55Å; R5-F7 HydrophobicContact CB-CZ 3.81Å; R5-F7 HydrophobicContact CG-CZ 4.39Å; F7-S23 WeakPolarHBondContact O-CA 3.42Å; F7-V24 HydrophobicContact CB-CG2 3.88Å; F7-V24 HydrophobicContact CD2-CG2 4.3Å; F7-V24 PolarHBondContact N-O 3.09Å; F7-V24 PolarHBondContact O-N 2.94Å; F7-Y26 HydrophobicContact CD2-CD2 4.04Å; F7-Y26 HydrophobicContact CE2-CD2 4.03Å; F7-Y26 HydrophobicContact CE2-CG 4.49Å; F7-R96 WeakPolarHBondContact CA-O 3.49Å; F7-M97 HydrophobicContact CD1-CB 4.04Å; F7-M97 HydrophobicContact CD1-CG 3.7Å; F7-M97 HydrophobicContact CE1-CB 4.17Å; F7-M97 HydrophobicContact CE1-CG 3.41Å; F7-M97 VanDerWaalsContact CE1-CG 3.41Å; F7-M97 HydrophobicContact CZ-CG 4.1Å
8Y98.8Very high96.9Very high7 Ų755.6 Ų55.63%0.02732%0.317CS..EExtended strand (participates in β ladder)trans-108.7137177.6-60.5-7.2000109.1Y6 F21 I22 S23 N69 Y73 Q95 R96 Y98Y6-Y8 HydrophobicContact CD1-CE1 4.36Å; Y6-Y8 HydrophobicContact CG-CE1 4.47Å; Y8-F21 HydrophobicContact CD1-CZ 4.25Å; Y8-F21 HydrophobicContact CD2-CE2 4.14Å; Y8-F21 AromaticContact CD2-CZ 3.82Å; Y8-F21 HydrophobicContact CD2-CZ 3.82Å; Y8-F21 HydrophobicContact CE2-CZ 4.31Å; Y8-F21 HydrophobicContact CG-CE2 4.12Å; Y8-F21 AromaticContact CG-CZ 3.79Å; Y8-F21 HydrophobicContact CG-CZ 3.79Å; Y8-I22 CarbonylContact C-O 3.57Å; Y8-I22 WeakPolarHBondContact CA-O 3.19Å; Y8-S23 WeakPolarHBondContact CD1-OG 3.35Å; Y8-S23 WeakPolarHBondContact CE1-OG 3.31Å; Y8-N69 WeakPolarHBondContact CE2-ND2 3.3Å; Y8-Y73 HydrophobicContact CD2-CE2 4.05Å; Y8-Y73 AromaticContact CD2-CZ 3.87Å; Y8-Y73 WeakPolarHBondContact CD2-OH 3.48Å; Y8-Q95 CarbonylContact O-C 3.42Å; Y8-Q95 VanDerWaalsContact O-CA 3.27Å; Y8-Q95 WeakPolarHBondContact O-CA 3.42Å; Y8-R96 PolarHBondContact N-O 2.89Å; Y8-R96 PolarHBondContact O-N 3.33Å; Y8-Y98 HydrophobicContact CD2-CE1 4.42Å; Y8-Y98 AromaticContact CE1-CE1 3.9Å; Y8-Y98 HydrophobicContact CE1-CE1 3.9Å; Y8-Y98 AromaticContact CE2-CE1 3.77Å; Y8-Y98 HydrophobicContact CE2-CE1 3.77Å; Y8-Y98 AromaticContact CZ-CE1 3.49Å; Y8-Y98 VanDerWaalsContact CZ-CE1 3.49Å; Y8-Y98 PolarHBondContact OH-OH 2.92Å
9T98.9Very high96.9Very high41 Ų4153.5 Ų53.525%0.25231%0.306SS..EExtended strand (participates in β ladder)trans-133.7125.4174.4-56.10000108.9V11 F21 I22 T93 Q95T9-V11 HydrophobicContact CG2-CG2 3.91Å; T9-F21 WeakPolarHBondContact O-CA 3.47Å; T9-I22 PolarHBondContact N-O 3.1Å; T9-I22 PolarHBondContact O-N 3.21Å; T9-T93 HydrophobicContact CG2-CG2 4.1Å; T9-Q95 HydrophobicContact CG2-CG 4.08Å
10S98.8Very high97Very high1 Ų155.3 Ų55.31%0.00731%0.308CS..EExtended strand (participates in β ladder)trans-119125.5171.8-170.80000109.6R20 L77 T93 L94S10-R20 CarbonylContact C-O 3.52Å; S10-R20 VanDerWaalsContact CA-O 3.26Å; S10-R20 WeakPolarHBondContact CA-O 3.47Å; S10-L77 WeakPolarHBondContact OG-CD1 3.44Å; S10-T93 WeakPolarHBondContact O-CA 3.49Å; S10-L94 PolarHBondContact N-O 3.08Å; S10-L94 PolarHBondContact O-N 3.38Å
11V98.7Very high97.1Very high51 Ų5152.7 Ų52.731%0.30929%0.293SS..EExtended strand (participates in β ladder)trans-121.2116.5-178.2-173.40000109.3T9 P19 R20 H92 T93T9-V11 HydrophobicContact CG2-CG2 3.91Å; V11-P19 CarbonylContact O-C 3.59Å; V11-P19 WeakPolarHBondContact O-CA 3.45Å; V11-P19 WeakPolarHBondContact O-CB 3.31Å; V11-R20 PolarHBondContact N-O 3.31Å; V11-R20 PolarHBondContact O-N 2.82Å; V11-H92 WeakPolarHBondContact CA-O 3.48Å; V11-T93 HydrophobicContact CG2-CG2 4.28Å
12S98.3Very high97.4Very high16 Ų1650.1 Ų50.111%0.11227%0.271CS..  trans-70.4149.417270.30000110.5S91 H92S12-S91 PolarHBondContact O-OG 2.87Å; S12-H92 PolarHBondContact N-O 3.49Å; S12-H92 PolarHBondContact OG-N 2.93Å; S12-H92 PolarHBondContact OG-O 3.33Å
13R97.2Very high97.5Very high77 Ų7748.1 Ų48.129%0.29126%0.262SS..  trans-144.470.3-178.950.8175.3175-163.6-7.3110.8G15 R16 E18 D38R13-G15 PolarHBondContact O-N 3.36Å; R13-R16 HydrophobicContact CB-CB 4.19Å; R13-R16 WeakPolarHBondContact CD-O 3.14Å; R13-R16 HydrophobicContact CG-CB 4.26Å; R13-R16 PolarHBondContact NE-O 3.12Å; R13-R16 WeakPolarHBondContact O-CA 3.35Å; R13-R16 PolarHBondContact O-N 3.06Å; R13-E18 PolarHBondContact NE-O 3.24Å; R13-E18 PolarHBondContact NH2-O 2.89Å; R13-E18 VanDerWaalsContact NH2-O 3.14Å; R13-D38 IonicContact CZ-OD1 3.22Å; R13-D38 IonicContact CZ-OD2 2.93Å; R13-D38 IonicContact NH1-OD1 2.67Å; R13-D38 IonicContact NH1-OD2 3.28Å; R13-D38 PolarHBondContact NH1-OD2 2.8Å; R13-D38 IonicContact NH2-OD1 3.59Å; R13-D38 PolarHBondContact NH2-OD1 3.02Å; R13-D38 IonicContact NH2-OD2 3.03Å; R13-D38 PolarHBondContact NH2-OD2 2.98Å
14P95.4Very high97.6Very high58 Ų5848.3 Ų48.338%0.37726%0.262SS..THydrogen-bonded Turntrans-49.4133.1-176.1-26.935.4000112.3R16 E88 G90P14-R16 PolarHBondContact O-N 3.45Å; P14-E88 VanDerWaalsContact CB-O 3.31Å; P14-E88 WeakPolarHBondContact CB-O 3.37Å; P14-E88 WeakPolarHBondContact CG-O 3.36Å; P14-G90 VanDerWaalsContact CG-O 3.23Å; P14-G90 WeakPolarHBondContact CG-O 3.43Å
15G95.1Very high97.7Very high88 Ų8848.2 Ų48.291%0.90726%0.262SS*.THydrogen-bonded Turntrans76.10.1-176.300000115.8R13R13-G15 PolarHBondContact O-N 3.36Å
16R96.1Very high97.8Very high208 Ų20849.1 Ų49.179%0.78527%0.265SS*.SBendtrans-126.227.2178.9-58.9-174-179.4-176.40.1113.2R13 P14R13-R16 HydrophobicContact CB-CB 4.19Å; R13-R16 WeakPolarHBondContact CD-O 3.14Å; R13-R16 HydrophobicContact CG-CB 4.26Å; R13-R16 PolarHBondContact NE-O 3.12Å; R13-R16 WeakPolarHBondContact O-CA 3.35Å; R13-R16 PolarHBondContact O-N 3.06Å; P14-R16 PolarHBondContact O-N 3.45Å
17G94.6Very high97.8Very high57 Ų5748.3 Ų48.359%0.58826%0.262SS*.SBendtrans94.1-166.5-179.700000113.6
18E96.9Very high97.8Very high82 Ų8246 Ų4638%0.38325%0.253SS..SBendtrans-72.7159.3-178.1-69.4-66.9165.400112.2R13 R20 R74 R78R13-E18 PolarHBondContact NE-O 3.24Å; R13-E18 PolarHBondContact NH2-O 2.89Å; R13-E18 VanDerWaalsContact NH2-O 3.14Å; E18-R20 PolarHBondContact O-N 2.84Å; E18-R74 VanDerWaalsContact CB-NH2 3.31Å; E18-R74 WeakPolarHBondContact OE2-CD 3.11Å; E18-R74 IonicContact OE2-CZ 2.68Å; E18-R74 IonicContact OE2-NE 3.42Å; E18-R74 PolarHBondContact OE2-NE 2.79Å; E18-R74 IonicContact OE2-NH1 3.56Å; E18-R74 IonicContact OE2-NH2 3.86Å; E18-R78 IonicContact OE1-NH2 3.23Å; E18-R78 IonicContact OE2-NH2 2.86Å
19P98Very high97.7Very high16 Ų1648.7 Ų48.710%0.10427%0.268CS..PPolyproline II helixtrans-53.1134.6174.6-25.534.2000112.1V11 R74 L77V11-P19 CarbonylContact O-C 3.59Å; V11-P19 WeakPolarHBondContact O-CA 3.45Å; V11-P19 WeakPolarHBondContact O-CB 3.31Å; P19-R74 HydrophobicContact CG-CB 4.4Å; P19-R74 HydrophobicContact CG-CG 4.17Å; P19-L77 HydrophobicContact CB-CD1 3.67Å; P19-L77 HydrophobicContact CG-CD1 3.82Å
20R98.6Very high97.7Very high90 Ų9047.5 Ų47.534%0.3426%0.261SS..EExtended strand (participates in β ladder)trans-81.1128.7174.5-177.4-177.1-174177.60109S10 V11 E18 I22 D36 S37 D38S10-R20 CarbonylContact C-O 3.52Å; S10-R20 VanDerWaalsContact CA-O 3.26Å; S10-R20 WeakPolarHBondContact CA-O 3.47Å; V11-R20 PolarHBondContact N-O 3.31Å; V11-R20 PolarHBondContact O-N 2.82Å; E18-R20 PolarHBondContact O-N 2.84Å; R20-I22 HydrophobicContact CG-CG1 4.26Å; R20-D36 IonicContact CZ-OD1 3.89Å; R20-D36 IonicContact CZ-OD2 3.1Å; R20-D36 IonicContact NE-OD1 3.41Å; R20-D36 PolarHBondContact NE-OD1 3.46Å; R20-D36 IonicContact NE-OD2 3.6Å; R20-D36 IonicContact NH2-OD1 3.73Å; R20-D36 PolarHBondContact NH2-OD1 2.62Å; R20-D36 IonicContact NH2-OD2 3.78Å; R20-D36 PolarHBondContact NH2-OD2 3.47Å; R20-S37 WeakPolarHBondContact CA-OG 3.13Å; R20-D38 VanDerWaalsContact CD-OD2 3.23Å; R20-D38 WeakPolarHBondContact CD-OD2 2.94Å; R20-D38 HydrophobicContact CG-CB 4.34Å; R20-D38 IonicContact NE-OD2 3.84Å
21F98.8Very high97.7Very high0 Ų050 Ų500%027%0.273CS..EExtended strand (participates in β ladder)trans-109.9128.1175.7179.2-95.4000110.4Y8 T9 F35 S37 N69 T70 Y73Y8-F21 HydrophobicContact CD1-CZ 4.25Å; Y8-F21 HydrophobicContact CD2-CE2 4.14Å; Y8-F21 AromaticContact CD2-CZ 3.82Å; Y8-F21 HydrophobicContact CD2-CZ 3.82Å; Y8-F21 HydrophobicContact CE2-CZ 4.31Å; Y8-F21 HydrophobicContact CG-CE2 4.12Å; Y8-F21 AromaticContact CG-CZ 3.79Å; Y8-F21 HydrophobicContact CG-CZ 3.79Å; T9-F21 WeakPolarHBondContact O-CA 3.47Å; F21-F35 AromaticContact CD1-CD1 3.84Å; F21-F35 HydrophobicContact CD1-CD1 3.84Å; F21-F35 AromaticContact CD1-CE1 3.93Å; F21-F35 HydrophobicContact CD1-CE1 3.93Å; F21-F35 HydrophobicContact CE1-CD1 4.16Å; F21-S37 PolarHBondContact N-OG 2.91Å; F21-S37 PolarHBondContact O-N 3.22Å; F21-S37 PolarHBondContact O-OG 3.01Å; F21-N69 HydrophobicContact CE1-CB 4.18Å; F21-N69 HydrophobicContact CE2-CB 4.15Å; F21-N69 HydrophobicContact CZ-CB 3.71Å; F21-T70 HydrophobicContact CB-CG2 3.93Å; F21-T70 WeakPolarHBondContact CD1-OG1 3.44Å; F21-Y73 HydrophobicContact CD2-CD1 4.36Å; F21-Y73 HydrophobicContact CD2-CD2 4.37Å; F21-Y73 HydrophobicContact CD2-CG 4.03Å; F21-Y73 HydrophobicContact CE2-CD1 4.17Å; F21-Y73 AromaticContact CE2-CD2 3.87Å; F21-Y73 HydrophobicContact CE2-CD2 3.87Å; F21-Y73 HydrophobicContact CE2-CE1 4.41Å; F21-Y73 HydrophobicContact CE2-CE2 4.12Å; F21-Y73 AromaticContact CE2-CG 3.89Å; F21-Y73 HydrophobicContact CE2-CG 3.89Å
22I98.8Very high97.7Very high49 Ų4947.6 Ų47.625%0.25126%0.258SS..EExtended strand (participates in β ladder)trans-124.9134.2175.6-57.5174.1000108Y8 T9 R20 V24 F35Y8-I22 CarbonylContact C-O 3.57Å; Y8-I22 WeakPolarHBondContact CA-O 3.19Å; T9-I22 PolarHBondContact N-O 3.1Å; T9-I22 PolarHBondContact O-N 3.21Å; R20-I22 HydrophobicContact CG-CG1 4.26Å; I22-V24 HydrophobicContact CG2-CG1 4.44Å; I22-F35 WeakPolarHBondContact CA-O 3.25Å
23S98.8Very high97.7Very high0 Ų046.8 Ų46.80%025%0.252CS..EExtended strand (participates in β ladder)trans-125.1137.3171.5164.60000109.2F7 Y8 R34 F35F7-S23 WeakPolarHBondContact O-CA 3.42Å; Y8-S23 WeakPolarHBondContact CD1-OG 3.35Å; Y8-S23 WeakPolarHBondContact CE1-OG 3.31Å; S23-R34 CarbonylContact O-C 3.53Å; S23-R34 WeakPolarHBondContact O-CA 3.43Å; S23-F35 PolarHBondContact N-O 2.83Å; S23-F35 PolarHBondContact O-N 2.99Å
24V98.8Very high97.8Very high27 Ų2747.2 Ų47.216%0.16425%0.254CS..EExtended strand (participates in β ladder)trans-134.3141.6170.4-63.70000110.1Y6 F7 I22 Y26 Q31 V33 R34Y6-V24 WeakPolarHBondContact CA-O 3.42Å; F7-V24 HydrophobicContact CB-CG2 3.88Å; F7-V24 HydrophobicContact CD2-CG2 4.3Å; F7-V24 PolarHBondContact N-O 3.09Å; F7-V24 PolarHBondContact O-N 2.94Å; I22-V24 HydrophobicContact CG2-CG1 4.44Å; V24-Y26 HydrophobicContact CB-CE2 4.12Å; V24-Y26 HydrophobicContact CG2-CD2 4.32Å; V24-Y26 HydrophobicContact CG2-CE2 3.81Å; V24-Q31 VanDerWaalsContact CG1-NE2 3.28Å; V24-V33 WeakPolarHBondContact CA-O 3.42Å; V24-R34 HydrophobicContact CG1-CB 4.35Å; V24-R34 HydrophobicContact CG1-CG 4.17Å
25G98.4Very high97.9Very high0 Ų044.6 Ų44.60%024%0.237CC..EExtended strand (participates in β ladder)trans-114.5137.9177.300000111.2R5 Q31 F32 V33R5-G25 WeakPolarHBondContact O-CA 3.45Å; G25-Q31 WeakPolarHBondContact O-CA 3.48Å; G25-F32 WeakPolarHBondContact O-CD1 3.43Å; G25-F32 PolarHBondContact O-N 3.34Å; G25-V33 PolarHBondContact N-O 2.67Å; G25-V33 VanDerWaalsContact N-O 3.12Å
26Y98.6Very high98.1Very high68 Ų6841.1 Ų41.127%0.26720%0.197SC..EExtended strand (participates in β ladder)trans-126.1141.9178.2-77.9-102.4000111.3M4 R5 F7 V24 T30 Q31 F32M4-Y26 WeakPolarHBondContact CA-O 3.35Å; R5-Y26 PolarHBondContact N-O 2.72Å; R5-Y26 PolarHBondContact O-N 2.97Å; F7-Y26 HydrophobicContact CD2-CD2 4.04Å; F7-Y26 HydrophobicContact CE2-CD2 4.03Å; F7-Y26 HydrophobicContact CE2-CG 4.49Å; V24-Y26 HydrophobicContact CB-CE2 4.12Å; V24-Y26 HydrophobicContact CG2-CD2 4.32Å; V24-Y26 HydrophobicContact CG2-CE2 3.81Å; Y26-T30 WeakPolarHBondContact CA-O 3.46Å; Y26-Q31 HydrophobicContact CD1-CB 4.09Å; Y26-Q31 HydrophobicContact CD2-CB 4.5Å; Y26-Q31 HydrophobicContact CD2-CG 4.37Å; Y26-Q31 HydrophobicContact CE1-CB 3.58Å; Y26-Q31 HydrophobicContact CE1-CG 4.34Å; Y26-Q31 HydrophobicContact CE2-CB 4.03Å; Y26-Q31 HydrophobicContact CE2-CG 3.86Å; Y26-F32 VanDerWaalsContact N-CE1 3.33Å
27V98.1Very high98.2Very high0 Ų032.5 Ų32.50%017%0.169CC..EExtended strand (participates in β ladder)trans-111.2117.6156.7176.30000106.4S3 M4 D29 T30 F32 W50 L167 Y170 L171 L178S3-V27 WeakPolarHBondContact O-CA 3.35Å; M4-V27 HydrophobicContact CG-CG2 4.22Å; V27-D29 PolarHBondContact O-N 3.49Å; V27-T30 PolarHBondContact N-O 2.87Å; V27-T30 WeakPolarHBondContact O-CB 3.37Å; V27-T30 PolarHBondContact O-N 3.09Å; V27-F32 HydrophobicContact CG2-CD1 4.03Å; V27-F32 HydrophobicContact CG2-CE1 4.07Å; V27-W50 HydrophobicContact CB-CH2 4.49Å; V27-W50 HydrophobicContact CG2-CH2 3.91Å; V27-W50 HydrophobicContact CG2-CZ2 4.4Å; V27-L167 HydrophobicContact CB-CD1 4.3Å; V27-L167 HydrophobicContact CG1-CD1 3.43Å; V27-L167 VanDerWaalsContact CG1-CD1 3.43Å; V27-L167 HydrophobicContact CG2-CD1 3.92Å; V27-Y170 HydrophobicContact CG2-CD2 3.99Å; V27-L171 HydrophobicContact CG1-CD2 4.12Å; V27-L178 HydrophobicContact CB-CD1 4.3Å; V27-L178 HydrophobicContact CB-CD2 4.15Å; V27-L178 HydrophobicContact CG1-CD1 3.92Å; V27-L178 HydrophobicContact CG1-CD2 4.04Å; V27-L178 HydrophobicContact CG1-CG 4.48Å
28D97.4Very high98.4Very high30 Ų3033 Ų3316%0.1616%0.158CC..THydrogen-bonded Turntrans48.3-126.8-166.4-51.7-42.2000110.5H2 S3 T30H2-D28 VanDerWaalsContact CA-OD1 3.23Å; H2-D28 WeakPolarHBondContact CA-OD1 3.38Å; H2-D28 IonicContact CE1-OD2 3.01Å; H2-D28 IonicContact CG-OD2 3.55Å; H2-D28 IonicContact ND1-OD1 2.74Å; H2-D28 IonicContact ND1-OD2 3.86Å; H2-D28 PolarHBondContact ND1-OD2 3.32Å; S3-D28 PolarHBondContact N-OD1 3.12Å; S3-D28 PolarHBondContact O-N 2.84Å; S3-D28 PolarHBondContact OG-OD1 3.15Å; D28-T30 VanDerWaalsContact C-N 3.32Å
29D98.1Very high98.4Very high64 Ų6430.7 Ų30.734%0.34215%0.153SC..THydrogen-bonded Turntrans-91.512.4178.6-61-49.5000113.6V27 Y208 P209 A210 F240V27-D29 PolarHBondContact O-N 3.49Å; D29-Y208 HydrophobicContact CB-CE2 3.81Å; D29-P209 WeakPolarHBondContact OD2-CB 3.49Å; D29-A210 WeakPolarHBondContact OD2-CB 3.4Å; D29-A210 PolarHBondContact OD2-N 2.97Å; D29-F240 HydrophobicContact CB-CE2 3.79Å; D29-F240 HydrophobicContact CB-CZ 3.77Å
30T98.3Very high98.4Very high15 Ų1535.6 Ų35.69%0.09220%0.195CC..EExtended strand (participates in β ladder)trans-105.9112-178.9-580000111.2Y26 V27 D28 F32 L178 Y208 R238Y26-T30 WeakPolarHBondContact CA-O 3.46Å; V27-T30 PolarHBondContact N-O 2.87Å; V27-T30 WeakPolarHBondContact O-CB 3.37Å; V27-T30 PolarHBondContact O-N 3.09Å; D28-T30 VanDerWaalsContact C-N 3.32Å; T30-F32 PolarHBondContact O-N 3.45Å; T30-L178 HydrophobicContact CG2-CD2 4.08Å; T30-Y208 WeakPolarHBondContact OG1-CE2 3.48Å; T30-Y208 PolarHBondContact OG1-OH 3.02Å; T30-R238 PolarHBondContact OG1-NE 3.2Å
31Q98.5Very high98.4Very high54 Ų5434.8 Ų34.825%0.25220%0.203SC..EExtended strand (participates in β ladder)trans-67.1132.1171.5-168179.9-0.500109.9V24 G25 Y26 V33 R47V24-Q31 VanDerWaalsContact CG1-NE2 3.28Å; G25-Q31 WeakPolarHBondContact O-CA 3.48Å; Y26-Q31 HydrophobicContact CD1-CB 4.09Å; Y26-Q31 HydrophobicContact CD2-CB 4.5Å; Y26-Q31 HydrophobicContact CD2-CG 4.37Å; Y26-Q31 HydrophobicContact CE1-CB 3.58Å; Y26-Q31 HydrophobicContact CE1-CG 4.34Å; Y26-Q31 HydrophobicContact CE2-CB 4.03Å; Y26-Q31 HydrophobicContact CE2-CG 3.86Å; Q31-V33 PolarHBondContact NE2-O 2.82Å; Q31-R47 HydrophobicContact CG-CB 4.17Å; Q31-R47 HydrophobicContact CG-CG 4.43Å
32F98.5Very high98.3Very high0 Ų036.3 Ų36.30%021%0.213CC..EExtended strand (participates in β ladder)trans-122.1-22.2-179.873.7-84.8000114.4Y6 G25 Y26 V27 T30 R47 A48 W50 I51 Y170Y6-F32 HydrophobicContact CE1-CZ 4.1Å; Y6-F32 AromaticContact CZ-CZ 3.83Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.45Å; G25-F32 WeakPolarHBondContact O-CD1 3.43Å; G25-F32 PolarHBondContact O-N 3.34Å; Y26-F32 VanDerWaalsContact N-CE1 3.33Å; V27-F32 HydrophobicContact CG2-CD1 4.03Å; V27-F32 HydrophobicContact CG2-CE1 4.07Å; T30-F32 PolarHBondContact O-N 3.45Å; F32-R47 PolarHBondContact O-N 2.97Å; F32-A48 HydrophobicContact CB-CB 4.04Å; F32-W50 HydrophobicContact CB-CH2 3.16Å; F32-W50 HydrophobicContact CB-CZ2 3.32Å; F32-W50 HydrophobicContact CB-CZ3 3.99Å; F32-W50 AromaticContact CD1-CH2 3.97Å; F32-W50 HydrophobicContact CD1-CH2 3.97Å; F32-W50 AromaticContact CD2-CH2 3.76Å; F32-W50 HydrophobicContact CD2-CH2 3.76Å; F32-W50 HydrophobicContact CD2-CZ3 4.07Å; F32-W50 AromaticContact CG-CH2 3.38Å; F32-W50 HydrophobicContact CG-CH2 3.38Å; F32-W50 HydrophobicContact CG-CZ2 4.03Å; F32-W50 HydrophobicContact CG-CZ3 4.14Å; F32-I51 HydrophobicContact CD2-CB 4.46Å; F32-I51 HydrophobicContact CD2-CD1 4.06Å; F32-I51 HydrophobicContact CD2-CG1 4.08Å; F32-I51 HydrophobicContact CE2-CD1 4.4Å; F32-I51 VanDerWaalsContact O-CG2 3.28Å; F32-I51 WeakPolarHBondContact O-CG2 3.02Å; F32-Y170 HydrophobicContact CE2-CD2 4.49Å; F32-Y170 AromaticContact CE2-CE2 3.84Å; F32-Y170 HydrophobicContact CE2-CE2 3.84Å; F32-Y170 AromaticContact CZ-CE2 3.93Å; F32-Y170 HydrophobicContact CZ-CE2 3.93Å
33V98.7Very high98.3Very high0 Ų040.6 Ų40.60%023%0.226CC..EExtended strand (participates in β ladder)trans-142.4157.6176.5-71.60000113Y6 V24 G25 Q31 E44 E45 I51 W59Y6-V33 HydrophobicContact CE1-CG2 4.06Å; V24-V33 WeakPolarHBondContact CA-O 3.42Å; G25-V33 PolarHBondContact N-O 2.67Å; G25-V33 VanDerWaalsContact N-O 3.12Å; Q31-V33 PolarHBondContact NE2-O 2.82Å; V33-E44 HydrophobicContact CB-CG 4.15Å; V33-E44 WeakPolarHBondContact CB-OE1 3.46Å; V33-E44 HydrophobicContact CG1-CG 4.2Å; V33-E44 WeakPolarHBondContact CG2-OE1 3.37Å; V33-E45 VanDerWaalsContact CA-O 3.29Å; V33-E45 WeakPolarHBondContact CA-O 3.28Å; V33-I51 HydrophobicContact CG1-CG1 4.35Å; V33-W59 HydrophobicContact CG1-CH2 4.11Å; V33-W59 HydrophobicContact CG1-CZ3 3.91Å
34R98.7Very high98.3Very high85 Ų8541.1 Ų41.132%0.32123%0.228SC..EExtended strand (participates in β ladder)trans-145.2145.2172.1177.6174.8171.3-178.7-3.8111.2S23 V24 D36 E45 R47S23-R34 CarbonylContact O-C 3.53Å; S23-R34 WeakPolarHBondContact O-CA 3.43Å; V24-R34 HydrophobicContact CG1-CB 4.35Å; V24-R34 HydrophobicContact CG1-CG 4.17Å; R34-D36 IonicContact CZ-OD2 3.97Å; R34-D36 IonicContact NH2-OD2 3.93Å; R34-D36 PolarHBondContact NH2-OD2 2.93Å; R34-E45 PolarHBondContact N-O 2.9Å; R34-E45 PolarHBondContact O-N 3Å; R34-R47 HydrophobicContact CB-CG 4.06Å
35F98.9Very high98.3Very high3 Ų343.2 Ų43.21%0.01324%0.236CC..EExtended strand (participates in β ladder)trans-130.3143.4162.9177-82.3000109.9F21 I22 S23 P42 R43 E44 C66 K67F21-F35 AromaticContact CD1-CD1 3.84Å; F21-F35 HydrophobicContact CD1-CD1 3.84Å; F21-F35 AromaticContact CD1-CE1 3.93Å; F21-F35 HydrophobicContact CD1-CE1 3.93Å; F21-F35 HydrophobicContact CE1-CD1 4.16Å; I22-F35 WeakPolarHBondContact CA-O 3.25Å; S23-F35 PolarHBondContact N-O 2.83Å; S23-F35 PolarHBondContact O-N 2.99Å; F35-P42 HydrophobicContact CE1-CB 4.44Å; F35-P42 HydrophobicContact CE2-CB 3.78Å; F35-P42 HydrophobicContact CZ-CB 3.62Å; F35-R43 VanDerWaalsContact CD2-C 3.47Å; F35-R43 WeakPolarHBondContact CD2-O 3.4Å; F35-E44 WeakPolarHBondContact CB-OE2 3.3Å; F35-C66 HydrophobicContact CB-CB 4.02Å; F35-C66 HydrophobicContact CD1-CB 3.79Å; F35-C66 HydrophobicContact CD2-CB 3.4Å; F35-C66 VanDerWaalsContact CD2-CB 3.4Å; F35-C66 HydrophobicContact CE1-CB 4.06Å; F35-C66 HydrophobicContact CE2-CB 3.71Å; F35-C66 HydrophobicContact CG-CB 3.46Å; F35-C66 VanDerWaalsContact CG-CB 3.46Å; F35-C66 HydrophobicContact CZ-CB 4.02Å; F35-K67 HydrophobicContact CE2-CG 4.21Å; F35-K67 HydrophobicContact CZ-CG 4.09Å
36D98.8Very high98.3Very high16 Ų1645.4 Ų45.49%0.08625%0.251CS..EExtended strand (participates in β ladder)trans-140.7119.3177.2-163.9-27000109.8R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 3.89Å; R20-D36 IonicContact CZ-OD2 3.1Å; R20-D36 IonicContact NE-OD1 3.41Å; R20-D36 PolarHBondContact NE-OD1 3.46Å; R20-D36 IonicContact NE-OD2 3.6Å; R20-D36 IonicContact NH2-OD1 3.73Å; R20-D36 PolarHBondContact NH2-OD1 2.62Å; R20-D36 IonicContact NH2-OD2 3.78Å; R20-D36 PolarHBondContact NH2-OD2 3.47Å; R34-D36 IonicContact CZ-OD2 3.97Å; R34-D36 IonicContact NH2-OD2 3.93Å; R34-D36 PolarHBondContact NH2-OD2 2.93Å; D36-D38 PolarHBondContact O-N 2.85Å; D36-D38 PolarHBondContact OD1-N 3.44Å; D36-D38 VanDerWaalsContact OD1-N 3.16Å; D36-A39 HydrophobicContact CB-CB 4.5Å; D36-A39 WeakPolarHBondContact O-CB 3.44Å; D36-A39 PolarHBondContact O-N 2.97Å
37S98.6Very high98.3Very high27 Ų2747 Ų4719%0.18926%0.256CS..THydrogen-bonded Turntrans-66.2-19.7-178.569.20000113.5R20 F21 P42R20-S37 WeakPolarHBondContact CA-OG 3.13Å; F21-S37 PolarHBondContact N-OG 2.91Å; F21-S37 PolarHBondContact O-N 3.22Å; F21-S37 PolarHBondContact O-OG 3.01Å; S37-P42 WeakPolarHBondContact O-CG 3.23Å
38D98.3Very high98.3Very high67 Ų6747.2 Ų47.236%0.35826%0.258SS..THydrogen-bonded Turntrans-88.6-3.6179-78.27.8000113R13 R20 D36R13-D38 IonicContact CZ-OD1 3.22Å; R13-D38 IonicContact CZ-OD2 2.93Å; R13-D38 IonicContact NH1-OD1 2.67Å; R13-D38 IonicContact NH1-OD2 3.28Å; R13-D38 PolarHBondContact NH1-OD2 2.8Å; R13-D38 IonicContact NH2-OD1 3.59Å; R13-D38 PolarHBondContact NH2-OD1 3.02Å; R13-D38 IonicContact NH2-OD2 3.03Å; R13-D38 PolarHBondContact NH2-OD2 2.98Å; R20-D38 VanDerWaalsContact CD-OD2 3.23Å; R20-D38 WeakPolarHBondContact CD-OD2 2.94Å; R20-D38 HydrophobicContact CG-CB 4.34Å; R20-D38 IonicContact NE-OD2 3.84Å; D36-D38 PolarHBondContact O-N 2.85Å; D36-D38 PolarHBondContact OD1-N 3.44Å; D36-D38 VanDerWaalsContact OD1-N 3.16Å
39A97.8Very high98.3Very high34 Ų3450.8 Ų50.828%0.28128%0.283SS..SBendtrans-62.2150.7173.200000110.9D36 S41 P42D36-A39 HydrophobicContact CB-CB 4.5Å; D36-A39 WeakPolarHBondContact O-CB 3.44Å; D36-A39 PolarHBondContact O-N 2.97Å; A39-S41 PolarHBondContact O-N 2.88Å; A39-P42 HydrophobicContact CB-CG 4.49Å; A39-P42 WeakPolarHBondContact O-CD 3.45Å; A39-P42 VanDerWaalsContact O-CG 3.3Å; A39-P42 WeakPolarHBondContact O-CG 3.3Å
40A97.7Very high98.2Very high118 Ų11848.6 Ų48.698%0.97527%0.27SS*.SBendtrans-59.2-33.3179.700000112.9
41S97.4Very high98.2Very high73 Ų7347.9 Ų47.951%0.5127%0.265SS..SBendtrans-134.986.8171.1166.50000109A39 R43A39-S41 PolarHBondContact O-N 2.88Å; S41-R43 PolarHBondContact O-N 3.02Å; S41-R43 VanDerWaalsContact O-N 3.16Å
42P98Very high98.1Very high33 Ų3351.2 Ų51.221%0.21428%0.281CS..  trans-60.1117.7-175.1-25.536.3000112.5F35 S37 A39 K67F35-P42 HydrophobicContact CE1-CB 4.44Å; F35-P42 HydrophobicContact CE2-CB 3.78Å; F35-P42 HydrophobicContact CZ-CB 3.62Å; S37-P42 WeakPolarHBondContact O-CG 3.23Å; A39-P42 HydrophobicContact CB-CG 4.49Å; A39-P42 WeakPolarHBondContact O-CD 3.45Å; A39-P42 VanDerWaalsContact O-CG 3.3Å; A39-P42 WeakPolarHBondContact O-CG 3.3Å; P42-K67 VanDerWaalsContact O-CE 3.27Å; P42-K67 WeakPolarHBondContact O-CE 3.36Å
43R98.4Very high98Very high138 Ų13856.9 Ų56.952%0.52131%0.307SS..  trans-143.1157.8177.7-66.9-170.8178.1-152.3-3.2110.2F35 S41 E45 T63F35-R43 VanDerWaalsContact CD2-C 3.47Å; F35-R43 WeakPolarHBondContact CD2-O 3.4Å; S41-R43 PolarHBondContact O-N 3.02Å; S41-R43 VanDerWaalsContact O-N 3.16Å; R43-E45 PolarHBondContact O-N 2.86Å; R43-T63 HydrophobicContact CB-CG2 4.35Å; R43-T63 HydrophobicContact CG-CG2 4.17Å
44E98.5Very high98Very high11 Ų1157.5 Ų57.55%0.05131%0.31CS..  trans-70.1123.6165.4-164.176.7-171.100107.4V33 F35 W59 N62 T63 C66V33-E44 HydrophobicContact CB-CG 4.15Å; V33-E44 WeakPolarHBondContact CB-OE1 3.46Å; V33-E44 HydrophobicContact CG1-CG 4.2Å; V33-E44 WeakPolarHBondContact CG2-OE1 3.37Å; F35-E44 WeakPolarHBondContact CB-OE2 3.3Å; E44-W59 HydrophobicContact CB-CE3 4.17Å; E44-W59 HydrophobicContact CB-CZ3 4.47Å; E44-W59 HydrophobicContact CG-CE3 4.24Å; E44-W59 HydrophobicContact CG-CZ3 4.11Å; E44-N62 HydrophobicContact CB-CB 4.12Å; E44-N62 HydrophobicContact CG-CB 3.99Å; E44-T63 PolarHBondContact N-OG1 2.87Å; E44-C66 PolarHBondContact OE2-SG 3.43Å
45E98.5Very high97.9Very high71 Ų7154.9 Ų54.933%0.33231%0.309SS..EExtended strand (participates in β ladder)trans-117.2140.9-174.8-64.9178.7169.900110.9V33 R34 R43 R47V33-E45 VanDerWaalsContact CA-O 3.29Å; V33-E45 WeakPolarHBondContact CA-O 3.28Å; R34-E45 PolarHBondContact N-O 2.9Å; R34-E45 PolarHBondContact O-N 3Å; R43-E45 PolarHBondContact O-N 2.86Å; E45-R47 IonicContact OE2-CZ 2.67Å; E45-R47 VanDerWaalsContact OE2-CZ 3.28Å; E45-R47 IonicContact OE2-NH1 2.62Å; E45-R47 PolarHBondContact OE2-NH1 2.98Å; E45-R47 VanDerWaalsContact OE2-NH1 3.1Å; E45-R47 IonicContact OE2-NH2 3.16Å; E45-R47 PolarHBondContact OE2-NH2 2.02Å
46P98.4Very high97.8Very high46 Ų4658.8 Ų58.830%0.29934%0.335SS..EExtended strand (participates in β ladder)trans-66146.6173.828.6-34.4000111.4I51 E52 W59P46-I51 HydrophobicContact CB-CG2 3.72Å; P46-E52 HydrophobicContact CB-CG 3.81Å; P46-E52 HydrophobicContact CG-CG 4.13Å; P46-W59 HydrophobicContact CB-CH2 3.66Å; P46-W59 HydrophobicContact CB-CZ2 4.07Å; P46-W59 HydrophobicContact CB-CZ3 4.49Å; P46-W59 HydrophobicContact CG-CH2 4.24Å; P46-W59 HydrophobicContact CG-CZ2 4.45Å
47R98.3Very high97.8Very high103 Ų10364.8 Ų64.839%0.38936%0.363SS..  trans-132.2-0.9173.2-63.6-64.1-178.3-109.54.6113.4Q31 F32 R34 E45Q31-R47 HydrophobicContact CG-CB 4.17Å; Q31-R47 HydrophobicContact CG-CG 4.43Å; F32-R47 PolarHBondContact O-N 2.97Å; R34-R47 HydrophobicContact CB-CG 4.06Å; E45-R47 IonicContact OE2-CZ 2.67Å; E45-R47 VanDerWaalsContact OE2-CZ 3.28Å; E45-R47 IonicContact OE2-NH1 2.62Å; E45-R47 PolarHBondContact OE2-NH1 2.98Å; E45-R47 VanDerWaalsContact OE2-NH1 3.1Å; E45-R47 IonicContact OE2-NH2 3.16Å; E45-R47 PolarHBondContact OE2-NH2 2.02Å
48A97.6Very high97.7Very high4 Ų464.3 Ų64.33%0.03336%0.357CS..SBendtrans-137.1144172.800000110.8F32 W50 I51F32-A48 HydrophobicContact CB-CB 4.04Å; A48-W50 VanDerWaalsContact C-N 3.29Å; A48-W50 HydrophobicContact CB-CD2 4.22Å; A48-W50 HydrophobicContact CB-CG 4.42Å; A48-W50 HydrophobicContact CB-CZ2 4.04Å; A48-W50 PolarHBondContact O-N 2.84Å; A48-I51 WeakPolarHBondContact O-CG2 3.33Å; A48-I51 PolarHBondContact O-N 2.81Å
49P97.5Very high97.7Very high105 Ų10563 Ų6368%0.68235%0.347SS*.G310 helixtrans-58.8-37.3-176.2-26.534.7000114I51 E52P49-I51 PolarHBondContact O-N 3.08Å; P49-E52 WeakPolarHBondContact O-CB 3.49Å; P49-E52 PolarHBondContact O-N 2.6Å; P49-E52 VanDerWaalsContact O-N 3.14Å
50W97.4Very high97.7Very high18 Ų1866 Ų667%0.06836%0.358CS..G310 helixtrans-70.5-12.7-175.453.7-105.1000114.4V27 F32 A48 Q53 Y170 N173 L178V27-W50 HydrophobicContact CB-CH2 4.49Å; V27-W50 HydrophobicContact CG2-CH2 3.91Å; V27-W50 HydrophobicContact CG2-CZ2 4.4Å; F32-W50 HydrophobicContact CB-CH2 3.16Å; F32-W50 HydrophobicContact CB-CZ2 3.32Å; F32-W50 HydrophobicContact CB-CZ3 3.99Å; F32-W50 AromaticContact CD1-CH2 3.97Å; F32-W50 HydrophobicContact CD1-CH2 3.97Å; F32-W50 AromaticContact CD2-CH2 3.76Å; F32-W50 HydrophobicContact CD2-CH2 3.76Å; F32-W50 HydrophobicContact CD2-CZ3 4.07Å; F32-W50 AromaticContact CG-CH2 3.38Å; F32-W50 HydrophobicContact CG-CH2 3.38Å; F32-W50 HydrophobicContact CG-CZ2 4.03Å; F32-W50 HydrophobicContact CG-CZ3 4.14Å; A48-W50 VanDerWaalsContact C-N 3.29Å; A48-W50 HydrophobicContact CB-CD2 4.22Å; A48-W50 HydrophobicContact CB-CG 4.42Å; A48-W50 HydrophobicContact CB-CZ2 4.04Å; A48-W50 PolarHBondContact O-N 2.84Å; W50-Q53 WeakPolarHBondContact O-CG 3.38Å; W50-Y170 HydrophobicContact CE3-CD1 4.39Å; W50-Y170 HydrophobicContact CE3-CG 4.5Å; W50-Y170 HydrophobicContact CH2-CD2 4.43Å; W50-Y170 HydrophobicContact CH2-CG 4.15Å; W50-Y170 AromaticContact CZ3-CD1 3.72Å; W50-Y170 HydrophobicContact CZ3-CD1 3.72Å; W50-Y170 HydrophobicContact CZ3-CD2 4.23Å; W50-Y170 HydrophobicContact CZ3-CE1 4.45Å; W50-Y170 AromaticContact CZ3-CG 3.6Å; W50-Y170 HydrophobicContact CZ3-CG 3.6Å; W50-N173 HydrophobicContact CB-CB 4.36Å; W50-L178 HydrophobicContact CD2-CD1 4.4Å; W50-L178 HydrophobicContact CH2-CD1 4.38Å; W50-L178 HydrophobicContact CZ2-CD1 3.83Å; W50-L178 HydrophobicContact CZ2-CD2 4.21Å; W50-L178 HydrophobicContact CZ2-CG 4.45Å
51I98Very high97.7Very high0 Ų067.9 Ų67.90%034%0.34CS..G310 helixtrans-90.7-18.9173.7-161.871.7000112F32 V33 P46 A48 P49 Q53 E54 Y58 W59 Y170F32-I51 HydrophobicContact CD2-CB 4.46Å; F32-I51 HydrophobicContact CD2-CD1 4.06Å; F32-I51 HydrophobicContact CD2-CG1 4.08Å; F32-I51 HydrophobicContact CE2-CD1 4.4Å; F32-I51 VanDerWaalsContact O-CG2 3.28Å; F32-I51 WeakPolarHBondContact O-CG2 3.02Å; V33-I51 HydrophobicContact CG1-CG1 4.35Å; P46-I51 HydrophobicContact CB-CG2 3.72Å; A48-I51 WeakPolarHBondContact O-CG2 3.33Å; A48-I51 PolarHBondContact O-N 2.81Å; P49-I51 PolarHBondContact O-N 3.08Å; I51-Q53 PolarHBondContact O-N 2.84Å; I51-Q53 VanDerWaalsContact O-N 3.14Å; I51-E54 HydrophobicContact CD1-CG 3.63Å; I51-E54 HydrophobicContact CG1-CG 4.12Å; I51-E54 WeakPolarHBondContact O-CB 3.4Å; I51-E54 WeakPolarHBondContact O-CG 3.2Å; I51-E54 PolarHBondContact O-N 3.31Å; I51-Y58 HydrophobicContact CD1-CE1 4.29Å; I51-Y58 HydrophobicContact CG1-CE1 4.24Å; I51-W59 HydrophobicContact CB-CH2 4.47Å; I51-W59 HydrophobicContact CG1-CH2 3.83Å; I51-W59 HydrophobicContact CG1-CZ2 4.11Å; I51-W59 HydrophobicContact CG2-CH2 3.95Å; I51-W59 HydrophobicContact CG2-CZ2 4.38Å; I51-W59 WeakPolarHBondContact O-CZ2 3.34Å; I51-Y170 HydrophobicContact CD1-CD1 3.86Å; I51-Y170 HydrophobicContact CD1-CE1 3.32Å
52E96.9Very high97.7Very high123 Ų12365.8 Ų65.858%0.57532%0.323SS*.THydrogen-bonded Turntrans-63.8-22.8-176.4-65.1-179.8-17300113.4P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.81Å; P46-E52 HydrophobicContact CG-CG 4.13Å; P49-E52 WeakPolarHBondContact O-CB 3.49Å; P49-E52 PolarHBondContact O-N 2.6Å; P49-E52 VanDerWaalsContact O-N 3.14Å; E52-E54 PolarHBondContact O-N 3.43Å
53Q96Very high97.8Very high120 Ų12064.7 Ų64.756%0.56132%0.316SS*.THydrogen-bonded Turntrans-73.5-10175.865.6175.71500114.2W50 I51 N173W50-Q53 WeakPolarHBondContact O-CG 3.38Å; I51-Q53 PolarHBondContact O-N 2.84Å; I51-Q53 VanDerWaalsContact O-N 3.14Å; Q53-N173 VanDerWaalsContact NE2-CB 3.33Å; Q53-N173 PolarHBondContact NE2-ND2 3.3Å; Q53-N173 PolarHBondContact NE2-OD1 3.46Å; Q53-N173 VanDerWaalsContact NE2-OD1 3.08Å
54E97.5Very high97.8Very high13 Ų1363.5 Ų63.56%0.06132%0.316CS..SBendtrans-66.6137.7174.8-63.3-59.6161.300110.7I51 E52 Y58 W59 R169 N173I51-E54 HydrophobicContact CD1-CG 3.63Å; I51-E54 HydrophobicContact CG1-CG 4.12Å; I51-E54 WeakPolarHBondContact O-CB 3.4Å; I51-E54 WeakPolarHBondContact O-CG 3.2Å; I51-E54 PolarHBondContact O-N 3.31Å; E52-E54 PolarHBondContact O-N 3.43Å; E54-Y58 HydrophobicContact CB-CD1 3.78Å; E54-Y58 HydrophobicContact CB-CD2 4.35Å; E54-Y58 HydrophobicContact CB-CE1 4.41Å; E54-Y58 HydrophobicContact CB-CG 3.76Å; E54-Y58 HydrophobicContact CG-CD1 4.24Å; E54-Y58 HydrophobicContact CG-CD2 4.29Å; E54-Y58 HydrophobicContact CG-CE1 4.45Å; E54-Y58 HydrophobicContact CG-CE2 4.46Å; E54-Y58 HydrophobicContact CG-CG 4.17Å; E54-W59 PolarHBondContact O-NE1 2.96Å; E54-R169 IonicContact OE1-CZ 2.77Å; E54-R169 IonicContact OE1-NE 3.73Å; E54-R169 PolarHBondContact OE1-NE 3.15Å; E54-R169 IonicContact OE1-NH2 3.73Å; E54-R169 PolarHBondContact OE1-NH2 3.22Å; E54-R169 IonicContact OE2-CZ 3.31Å; E54-R169 IonicContact OE2-NE 3.52Å; E54-R169 PolarHBondContact OE2-NE 3.34Å; E54-R169 IonicContact OE2-NH2 3.86Å; E54-R169 PolarHBondContact OE2-NH2 2.99Å; E54-N173 PolarHBondContact OE1-ND2 3.33Å
55G97.2Very high97.7Very high29 Ų2966 Ų6630%0.29933%0.33SS..  trans-68.9167.6-17600000114.1E57 Y58 W59G55-E57 PolarHBondContact O-N 2.67Å; G55-E57 VanDerWaalsContact O-N 3.15Å; G55-Y58 WeakPolarHBondContact O-CB 3.36Å; G55-Y58 PolarHBondContact O-N 2.87Å; G55-W59 VanDerWaalsContact O-CD1 3.25Å
56P97.6Very high97.7Very high86 Ų8662.8 Ų62.856%0.55832%0.315SS*.Hα-helixtrans-56.8-32.3-17923.9-33.4000113.1Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.27Å; P56-Y58 PolarHBondContact O-N 2.95Å; P56-W59 PolarHBondContact O-N 3.03Å; P56-D60 WeakPolarHBondContact O-CB 3.2Å; P56-D60 PolarHBondContact O-N 2.74Å
57E97.5Very high97.7Very high141 Ų14165 Ų6566%0.65932%0.319SS*.Hα-helixtrans-62.5-33.8178.7-58.580-174.700112.4G55 R61G55-E57 PolarHBondContact O-N 2.67Å; G55-E57 VanDerWaalsContact O-N 3.15Å; E57-R61 WeakPolarHBondContact O-CB 3.43Å; E57-R61 PolarHBondContact O-N 3.18Å; E57-R61 VanDerWaalsContact O-N 3.08Å
58Y97.1Very high97.7Very high17 Ų1763.4 Ų63.47%0.06732%0.322CS..Hα-helixtrans-64.6-50.5174.6174.6-89000110.5I51 E54 G55 P56 R61 N62 W166 Y170I51-Y58 HydrophobicContact CD1-CE1 4.29Å; I51-Y58 HydrophobicContact CG1-CE1 4.24Å; E54-Y58 HydrophobicContact CB-CD1 3.78Å; E54-Y58 HydrophobicContact CB-CD2 4.35Å; E54-Y58 HydrophobicContact CB-CE1 4.41Å; E54-Y58 HydrophobicContact CB-CG 3.76Å; E54-Y58 HydrophobicContact CG-CD1 4.24Å; E54-Y58 HydrophobicContact CG-CD2 4.29Å; E54-Y58 HydrophobicContact CG-CE1 4.45Å; E54-Y58 HydrophobicContact CG-CE2 4.46Å; E54-Y58 HydrophobicContact CG-CG 4.17Å; G55-Y58 WeakPolarHBondContact O-CB 3.36Å; G55-Y58 PolarHBondContact O-N 2.87Å; P56-Y58 VanDerWaalsContact C-N 3.27Å; P56-Y58 PolarHBondContact O-N 2.95Å; Y58-R61 PolarHBondContact O-N 3.04Å; Y58-N62 WeakPolarHBondContact CD2-ND2 3.35Å; Y58-N62 VanDerWaalsContact CE1-ND2 3.34Å; Y58-N62 WeakPolarHBondContact CE1-ND2 3.49Å; Y58-N62 WeakPolarHBondContact CE2-ND2 3.21Å; Y58-N62 WeakPolarHBondContact O-CB 3.36Å; Y58-N62 PolarHBondContact O-N 2.79Å; Y58-N62 PolarHBondContact O-ND2 2.89Å; Y58-W166 AromaticContact CD2-CH2 3.54Å; Y58-W166 HydrophobicContact CD2-CH2 3.54Å; Y58-W166 HydrophobicContact CD2-CZ2 4.18Å; Y58-W166 AromaticContact CD2-CZ3 3.83Å; Y58-W166 HydrophobicContact CD2-CZ3 3.83Å; Y58-W166 HydrophobicContact CE2-CE3 4.23Å; Y58-W166 AromaticContact CE2-CH2 3.87Å; Y58-W166 HydrophobicContact CE2-CH2 3.87Å; Y58-W166 HydrophobicContact CE2-CZ2 4.41Å; Y58-W166 AromaticContact CE2-CZ3 3.76Å; Y58-W166 HydrophobicContact CE2-CZ3 3.76Å; Y58-Y170 VanDerWaalsContact CE2-OH 3.3Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.38Å; Y58-Y170 PolarHBondContact OH-OH 2.9Å
59W98.4Very high97.7Very high40 Ų4064.5 Ų64.515%0.15233%0.327CS..Hα-helixtrans-66.3-42.5-176.7-63.1111.6000112.2V33 E44 P46 I51 E54 G55 P56 T63V33-W59 HydrophobicContact CG1-CH2 4.11Å; V33-W59 HydrophobicContact CG1-CZ3 3.91Å; E44-W59 HydrophobicContact CB-CE3 4.17Å; E44-W59 HydrophobicContact CB-CZ3 4.47Å; E44-W59 HydrophobicContact CG-CE3 4.24Å; E44-W59 HydrophobicContact CG-CZ3 4.11Å; P46-W59 HydrophobicContact CB-CH2 3.66Å; P46-W59 HydrophobicContact CB-CZ2 4.07Å; P46-W59 HydrophobicContact CB-CZ3 4.49Å; P46-W59 HydrophobicContact CG-CH2 4.24Å; P46-W59 HydrophobicContact CG-CZ2 4.45Å; I51-W59 HydrophobicContact CB-CH2 4.47Å; I51-W59 HydrophobicContact CG1-CH2 3.83Å; I51-W59 HydrophobicContact CG1-CZ2 4.11Å; I51-W59 HydrophobicContact CG2-CH2 3.95Å; I51-W59 HydrophobicContact CG2-CZ2 4.38Å; I51-W59 WeakPolarHBondContact O-CZ2 3.34Å; E54-W59 PolarHBondContact O-NE1 2.96Å; G55-W59 VanDerWaalsContact O-CD1 3.25Å; P56-W59 PolarHBondContact O-N 3.03Å; W59-T63 WeakPolarHBondContact O-CB 3.27Å; W59-T63 PolarHBondContact O-N 3.39Å; W59-T63 PolarHBondContact O-OG1 3.49Å
60D98.3Very high97.7Very high97 Ų9760.1 Ų60.152%0.51930%0.298SS..Hα-helixtrans-66.1-44.6178.2-74.9-19.6000111.3P56 T63 Q64P56-D60 WeakPolarHBondContact O-CB 3.2Å; P56-D60 PolarHBondContact O-N 2.74Å; D60-T63 PolarHBondContact O-N 3.19Å; D60-Q64 WeakPolarHBondContact O-CB 3.38Å; D60-Q64 PolarHBondContact O-N 2.8Å
61R97.7Very high97.8Very high157 Ų15764 Ų6459%0.59232%0.317SS*.Hα-helixtrans-61.1-50.7177179.9-177.5173.3-174.8-0.6111.6E57 Y58 Q64 I65E57-R61 WeakPolarHBondContact O-CB 3.43Å; E57-R61 PolarHBondContact O-N 3.18Å; E57-R61 VanDerWaalsContact O-N 3.08Å; Y58-R61 PolarHBondContact O-N 3.04Å; R61-Q64 PolarHBondContact O-N 2.97Å; R61-I65 HydrophobicContact CG-CD1 4.08Å; R61-I65 WeakPolarHBondContact O-CG1 3.3Å; R61-I65 PolarHBondContact O-N 3.42Å
62N97.7Very high97.8Very high29 Ų2966.8 Ų66.816%0.15533%0.334CS..Hα-helixtrans-68.3-37.3-177.8-72.4-51.6000111.8E44 Y58 Q64 I65 C66E44-N62 HydrophobicContact CB-CB 4.12Å; E44-N62 HydrophobicContact CG-CB 3.99Å; Y58-N62 WeakPolarHBondContact CD2-ND2 3.35Å; Y58-N62 VanDerWaalsContact CE1-ND2 3.34Å; Y58-N62 WeakPolarHBondContact CE1-ND2 3.49Å; Y58-N62 WeakPolarHBondContact CE2-ND2 3.21Å; Y58-N62 WeakPolarHBondContact O-CB 3.36Å; Y58-N62 PolarHBondContact O-N 2.79Å; Y58-N62 PolarHBondContact O-ND2 2.89Å; N62-Q64 VanDerWaalsContact C-N 3.3Å; N62-Q64 PolarHBondContact O-N 2.93Å; N62-I65 WeakPolarHBondContact O-CB 3.49Å; N62-I65 PolarHBondContact O-N 2.67Å; N62-C66 PolarHBondContact O-N 3.1Å
63T98.6Very high97.8Very high10 Ų1061.1 Ų61.16%0.06131%0.307CS..Hα-helixtrans-56.8-45.2170.8-66.80000111.3R43 E44 W59 D60 C66 K67R43-T63 HydrophobicContact CB-CG2 4.35Å; R43-T63 HydrophobicContact CG-CG2 4.17Å; E44-T63 PolarHBondContact N-OG1 2.87Å; W59-T63 WeakPolarHBondContact O-CB 3.27Å; W59-T63 PolarHBondContact O-N 3.39Å; W59-T63 PolarHBondContact O-OG1 3.49Å; D60-T63 PolarHBondContact O-N 3.19Å; T63-C66 PolarHBondContact O-N 2.81Å; T63-K67 HydrophobicContact CG2-CD 4.15Å; T63-K67 WeakPolarHBondContact O-CG 3.45Å; T63-K67 PolarHBondContact O-N 3.01Å
64Q98.4Very high97.9Very high113 Ų11357.7 Ų57.753%0.52829%0.289SS..Hα-helixtrans-67.8-35.2179.2-170.957.632.300112.6D60 R61 N62 K67 T68D60-Q64 WeakPolarHBondContact O-CB 3.38Å; D60-Q64 PolarHBondContact O-N 2.8Å; R61-Q64 PolarHBondContact O-N 2.97Å; N62-Q64 VanDerWaalsContact C-N 3.3Å; N62-Q64 PolarHBondContact O-N 2.93Å; Q64-K67 PolarHBondContact O-N 3.45Å; Q64-T68 WeakPolarHBondContact O-CB 3.4Å; Q64-T68 PolarHBondContact O-N 3.3Å; Q64-T68 PolarHBondContact O-OG1 3.49Å
65I97.1Very high97.9Very high65 Ų6562.6 Ų62.633%0.33331%0.312SS..Hα-helixtrans-61.7-48.2172.4-70.2166.6000110.1R61 N62 K67 T68 N69R61-I65 HydrophobicContact CG-CD1 4.08Å; R61-I65 WeakPolarHBondContact O-CG1 3.3Å; R61-I65 PolarHBondContact O-N 3.42Å; N62-I65 WeakPolarHBondContact O-CB 3.49Å; N62-I65 PolarHBondContact O-N 2.67Å; I65-K67 PolarHBondContact O-N 3.15Å; I65-T68 WeakPolarHBondContact O-CB 3.32Å; I65-T68 PolarHBondContact O-N 2.97Å; I65-N69 WeakPolarHBondContact O-CB 3.29Å; I65-N69 PolarHBondContact O-N 2.65Å; I65-N69 PolarHBondContact O-ND2 3.38Å
66C98.3Very high97.9Very high3 Ų363.7 Ų63.72%0.0231%0.311CS..Hα-helixtrans-64.8-37.6178.8-75.70000113.1F35 E44 N62 T63 N69 T70F35-C66 HydrophobicContact CB-CB 4.02Å; F35-C66 HydrophobicContact CD1-CB 3.79Å; F35-C66 HydrophobicContact CD2-CB 3.4Å; F35-C66 VanDerWaalsContact CD2-CB 3.4Å; F35-C66 HydrophobicContact CE1-CB 4.06Å; F35-C66 HydrophobicContact CE2-CB 3.71Å; F35-C66 HydrophobicContact CG-CB 3.46Å; F35-C66 VanDerWaalsContact CG-CB 3.46Å; F35-C66 HydrophobicContact CZ-CB 4.02Å; E44-C66 PolarHBondContact OE2-SG 3.43Å; N62-C66 PolarHBondContact O-N 3.1Å; T63-C66 PolarHBondContact O-N 2.81Å; C66-N69 PolarHBondContact O-N 3.23Å; C66-T70 PolarHBondContact O-N 3.39Å; C66-T70 PolarHBondContact O-OG1 2.8Å
67K98.3Very high98Very high91 Ų9159.9 Ų59.940%0.39629%0.286SS..Hα-helixtrans-64.4-42.1172.6-74.8178.4178.3177.80112.3F35 P42 T63 Q64 I65 T70 Q71F35-K67 HydrophobicContact CE2-CG 4.21Å; F35-K67 HydrophobicContact CZ-CG 4.09Å; P42-K67 VanDerWaalsContact O-CE 3.27Å; P42-K67 WeakPolarHBondContact O-CE 3.36Å; T63-K67 HydrophobicContact CG2-CD 4.15Å; T63-K67 WeakPolarHBondContact O-CG 3.45Å; T63-K67 PolarHBondContact O-N 3.01Å; Q64-K67 PolarHBondContact O-N 3.45Å; I65-K67 PolarHBondContact O-N 3.15Å; K67-T70 WeakPolarHBondContact O-CB 3.17Å; K67-T70 PolarHBondContact O-N 3.15Å; K67-Q71 PolarHBondContact O-N 2.99Å
68T98.3Very high98Very high71 Ų7159.5 Ų59.544%0.43628%0.279SS..Hα-helixtrans-61.5-47.9173.5-56.90000110.5Q64 I65 T70 Q71 T72Q64-T68 WeakPolarHBondContact O-CB 3.4Å; Q64-T68 PolarHBondContact O-N 3.3Å; Q64-T68 PolarHBondContact O-OG1 3.49Å; I65-T68 WeakPolarHBondContact O-CB 3.32Å; I65-T68 PolarHBondContact O-N 2.97Å; T68-T70 VanDerWaalsContact C-N 3.29Å; T68-T70 PolarHBondContact O-N 2.87Å; T68-Q71 PolarHBondContact O-N 3.3Å; T68-T72 PolarHBondContact O-N 2.89Å; T68-T72 PolarHBondContact O-OG1 2.71Å
69N97.9Very high98Very high26 Ų2660.1 Ų60.114%0.13928%0.283CS..Hα-helixtrans-60.5-36.4177.4-77.3-34.6000112.6Y8 F21 I65 C66 Q71 T72 Y73Y8-N69 WeakPolarHBondContact CE2-ND2 3.3Å; F21-N69 HydrophobicContact CE1-CB 4.18Å; F21-N69 HydrophobicContact CE2-CB 4.15Å; F21-N69 HydrophobicContact CZ-CB 3.71Å; I65-N69 WeakPolarHBondContact O-CB 3.29Å; I65-N69 PolarHBondContact O-N 2.65Å; I65-N69 PolarHBondContact O-ND2 3.38Å; C66-N69 PolarHBondContact O-N 3.23Å; N69-Q71 PolarHBondContact O-N 3.25Å; N69-T72 PolarHBondContact O-N 3.16Å; N69-Y73 HydrophobicContact CB-CD2 4.37Å; N69-Y73 HydrophobicContact CB-CE2 4.48Å; N69-Y73 WeakPolarHBondContact O-CB 3.47Å; N69-Y73 WeakPolarHBondContact O-CD2 3.45Å; N69-Y73 PolarHBondContact O-N 3.16Å
70T98.1Very high98Very high13 Ų1358.5 Ų58.58%0.0828%0.278CS..Hα-helixtrans-56.4-40.4174.8-59.20000111.5F21 C66 K67 T68 R74F21-T70 HydrophobicContact CB-CG2 3.93Å; F21-T70 WeakPolarHBondContact CD1-OG1 3.44Å; C66-T70 PolarHBondContact O-N 3.39Å; C66-T70 PolarHBondContact O-OG1 2.8Å; K67-T70 WeakPolarHBondContact O-CB 3.17Å; K67-T70 PolarHBondContact O-N 3.15Å; T68-T70 VanDerWaalsContact C-N 3.29Å; T68-T70 PolarHBondContact O-N 2.87Å; T70-R74 WeakPolarHBondContact O-CB 3.3Å; T70-R74 PolarHBondContact O-N 3.03Å
71Q98Very high98Very high100 Ų10055.3 Ų55.347%0.46726%0.261SS..Hα-helixtrans-73.3-45.4176.3-59.7-54.1-42.600112K67 T68 N69 Y73 R74 E75K67-Q71 PolarHBondContact O-N 2.99Å; T68-Q71 PolarHBondContact O-N 3.3Å; N69-Q71 PolarHBondContact O-N 3.25Å; Q71-Y73 VanDerWaalsContact C-N 3.32Å; Q71-Y73 PolarHBondContact O-N 3.22Å; Q71-R74 WeakPolarHBondContact O-CB 3.37Å; Q71-R74 PolarHBondContact O-N 3.35Å; Q71-E75 PolarHBondContact O-N 2.93Å
72T97.9Very high98Very high58 Ų5855.8 Ų55.836%0.35626%0.263SS..Hα-helixtrans-58-43.6178.2-56.80000111.9T68 N69 E75 N76T68-T72 PolarHBondContact O-N 2.89Å; T68-T72 PolarHBondContact O-OG1 2.71Å; N69-T72 PolarHBondContact O-N 3.16Å; T72-E75 PolarHBondContact O-N 2.68Å; T72-N76 WeakPolarHBondContact O-CB 3.44Å; T72-N76 PolarHBondContact O-N 3.18Å; T72-N76 PolarHBondContact O-ND2 2.87Å; T72-N76 PolarHBondContact O-OD1 3.28Å
73Y97.8Very high98Very high4 Ų456.6 Ų56.62%0.01626%0.264CS..Hα-helixtrans-70.9-32.9-179.3-85.3-112000112.6Y8 F21 N69 Q71 N76 L77 L94 R96 F115Y8-Y73 HydrophobicContact CD2-CE2 4.05Å; Y8-Y73 AromaticContact CD2-CZ 3.87Å; Y8-Y73 WeakPolarHBondContact CD2-OH 3.48Å; F21-Y73 HydrophobicContact CD2-CD1 4.36Å; F21-Y73 HydrophobicContact CD2-CD2 4.37Å; F21-Y73 HydrophobicContact CD2-CG 4.03Å; F21-Y73 HydrophobicContact CE2-CD1 4.17Å; F21-Y73 AromaticContact CE2-CD2 3.87Å; F21-Y73 HydrophobicContact CE2-CD2 3.87Å; F21-Y73 HydrophobicContact CE2-CE1 4.41Å; F21-Y73 HydrophobicContact CE2-CE2 4.12Å; F21-Y73 AromaticContact CE2-CG 3.89Å; F21-Y73 HydrophobicContact CE2-CG 3.89Å; N69-Y73 HydrophobicContact CB-CD2 4.37Å; N69-Y73 HydrophobicContact CB-CE2 4.48Å; N69-Y73 WeakPolarHBondContact O-CB 3.47Å; N69-Y73 WeakPolarHBondContact O-CD2 3.45Å; N69-Y73 PolarHBondContact O-N 3.16Å; Q71-Y73 VanDerWaalsContact C-N 3.32Å; Q71-Y73 PolarHBondContact O-N 3.22Å; Y73-N76 PolarHBondContact O-N 2.85Å; Y73-L77 WeakPolarHBondContact O-CG 3.29Å; Y73-L77 PolarHBondContact O-N 3.25Å; Y73-L94 HydrophobicContact CD1-CB 4.34Å; Y73-L94 HydrophobicContact CD1-CD2 3.58Å; Y73-L94 HydrophobicContact CD1-CG 3.88Å; Y73-L94 HydrophobicContact CE1-CD2 3.95Å; Y73-L94 HydrophobicContact CE1-CG 3.98Å; Y73-L94 HydrophobicContact CG-CD2 4.26Å; Y73-R96 HydrophobicContact CE1-CB 4.4Å; Y73-R96 WeakPolarHBondContact OH-CB 3.38Å; Y73-R96 WeakPolarHBondContact OH-CD 3.23Å; Y73-F115 WeakPolarHBondContact OH-CE1 3.2Å
74R97.9Very high97.9Very high48 Ų4859.3 Ų59.318%0.18127%0.273CS..Hα-helixtrans-61.5-45.3171.2176.3-169.7-59.7-179.9-7.2111.2E18 P19 T70 Q71 L77 R78E18-R74 VanDerWaalsContact CB-NH2 3.31Å; E18-R74 WeakPolarHBondContact OE2-CD 3.11Å; E18-R74 IonicContact OE2-CZ 2.68Å; E18-R74 IonicContact OE2-NE 3.42Å; E18-R74 PolarHBondContact OE2-NE 2.79Å; E18-R74 IonicContact OE2-NH1 3.56Å; E18-R74 IonicContact OE2-NH2 3.86Å; P19-R74 HydrophobicContact CG-CB 4.4Å; P19-R74 HydrophobicContact CG-CG 4.17Å; T70-R74 WeakPolarHBondContact O-CB 3.3Å; T70-R74 PolarHBondContact O-N 3.03Å; Q71-R74 WeakPolarHBondContact O-CB 3.37Å; Q71-R74 PolarHBondContact O-N 3.35Å; R74-L77 PolarHBondContact O-N 3.03Å; R74-R78 PolarHBondContact O-N 3.21Å
75E98Very high97.9Very high116 Ų11661 Ų6154%0.54229%0.286SS..Hα-helixtrans-65.5-42.9175.5-174.2173.1-175.700111.7Q71 T72 L77 R78 I79Q71-E75 PolarHBondContact O-N 2.93Å; T72-E75 PolarHBondContact O-N 2.68Å; E75-L77 VanDerWaalsContact C-N 3.31Å; E75-L77 PolarHBondContact O-N 3.16Å; E75-R78 WeakPolarHBondContact O-CB 3.38Å; E75-R78 PolarHBondContact O-N 3.12Å; E75-I79 HydrophobicContact CG-CD1 4.03Å; E75-I79 HydrophobicContact CG-CG1 4.49Å; E75-I79 WeakPolarHBondContact O-CG1 3.46Å; E75-I79 PolarHBondContact O-N 3.21Å
76N98.1Very high97.9Very high53 Ų5361 Ų6128%0.28329%0.285SS..Hα-helixtrans-60.4-38.8177.8-70.7-16.3000112.5T72 Y73 R78 I79 A80 L94T72-N76 WeakPolarHBondContact O-CB 3.44Å; T72-N76 PolarHBondContact O-N 3.18Å; T72-N76 PolarHBondContact O-ND2 2.87Å; T72-N76 PolarHBondContact O-OD1 3.28Å; Y73-N76 PolarHBondContact O-N 2.85Å; N76-R78 VanDerWaalsContact C-N 3.34Å; N76-R78 PolarHBondContact O-N 2.9Å; N76-I79 PolarHBondContact O-N 3.45Å; N76-A80 WeakPolarHBondContact O-CB 3.47Å; N76-A80 PolarHBondContact O-N 3.5Å; N76-L94 HydrophobicContact CB-CD2 3.51Å
77L98.4Very high97.8Very high5 Ų564.7 Ų64.73%0.02631%0.311CS..Hα-helixtrans-60.8-42.6173.1-76.4166.3000111.5S10 P19 Y73 R74 E75 I79 A80 L81 H92 L94 Y117S10-L77 WeakPolarHBondContact OG-CD1 3.44Å; P19-L77 HydrophobicContact CB-CD1 3.67Å; P19-L77 HydrophobicContact CG-CD1 3.82Å; Y73-L77 WeakPolarHBondContact O-CG 3.29Å; Y73-L77 PolarHBondContact O-N 3.25Å; R74-L77 PolarHBondContact O-N 3.03Å; E75-L77 VanDerWaalsContact C-N 3.31Å; E75-L77 PolarHBondContact O-N 3.16Å; L77-I79 VanDerWaalsContact C-N 3.34Å; L77-I79 PolarHBondContact O-N 3.48Å; L77-A80 PolarHBondContact O-N 3.03Å; L77-L81 WeakPolarHBondContact O-CG 2.87Å; L77-L81 PolarHBondContact O-N 2.82Å; L77-H92 HydrophobicContact CD2-CB 4.22Å; L77-L94 HydrophobicContact CD2-CB 3.77Å; L77-L94 HydrophobicContact CG-CB 4.21Å; L77-Y117 HydrophobicContact CD2-CE2 4.1Å
78R97.7Very high97.6Very high134 Ų13468.2 Ų68.251%0.50633%0.329SS..Hα-helixtrans-65.3-36.2175.3-64.6174.4-175.8168.40.9112.3E18 R74 E75 N76 R82E18-R78 IonicContact OE1-NH2 3.23Å; E18-R78 IonicContact OE2-NH2 2.86Å; R74-R78 PolarHBondContact O-N 3.21Å; E75-R78 WeakPolarHBondContact O-CB 3.38Å; E75-R78 PolarHBondContact O-N 3.12Å; N76-R78 VanDerWaalsContact C-N 3.34Å; N76-R78 PolarHBondContact O-N 2.9Å; R78-R82 PolarHBondContact O-N 2.94Å
79I97.8Very high97.5Very high29 Ų2968.7 Ų68.715%0.14934%0.34CS..Hα-helixtrans-65.6-46174.3-69.8165.5000110.5E75 N76 L77 L81 R82 Y83E75-I79 HydrophobicContact CG-CD1 4.03Å; E75-I79 HydrophobicContact CG-CG1 4.49Å; E75-I79 WeakPolarHBondContact O-CG1 3.46Å; E75-I79 PolarHBondContact O-N 3.21Å; N76-I79 PolarHBondContact O-N 3.45Å; L77-I79 VanDerWaalsContact C-N 3.34Å; L77-I79 PolarHBondContact O-N 3.48Å; I79-L81 PolarHBondContact O-N 3Å; I79-R82 WeakPolarHBondContact O-CB 3.34Å; I79-R82 PolarHBondContact O-N 3.31Å; I79-R82 VanDerWaalsContact O-N 3.1Å; I79-Y83 HydrophobicContact CG2-CD1 4.22Å; I79-Y83 HydrophobicContact CG2-CD2 3.97Å; I79-Y83 HydrophobicContact CG2-CE1 3.75Å; I79-Y83 HydrophobicContact CG2-CE2 3.47Å; I79-Y83 VanDerWaalsContact CG2-CE2 3.47Å; I79-Y83 HydrophobicContact CG2-CG 4.32Å; I79-Y83 PolarHBondContact O-N 2.98Å
80A97.6Very high97.4Very high7 Ų768.7 Ų68.76%0.05835%0.346CS..Hα-helixtrans-60.6-43.9-179.700000111.6N76 L77 R82 Y83 Y84 Y117N76-A80 WeakPolarHBondContact O-CB 3.47Å; N76-A80 PolarHBondContact O-N 3.5Å; L77-A80 PolarHBondContact O-N 3.03Å; A80-R82 PolarHBondContact O-N 2.79Å; A80-Y83 PolarHBondContact O-N 3.24Å; A80-Y83 VanDerWaalsContact O-N 3.1Å; A80-Y84 VanDerWaalsContact O-CD2 3.3Å; A80-Y84 WeakPolarHBondContact O-CD2 3.12Å; A80-Y84 PolarHBondContact O-N 3.24Å; A80-Y117 HydrophobicContact CB-CD2 3.91Å; A80-Y117 HydrophobicContact CB-CE1 4.11Å; A80-Y117 HydrophobicContact CB-CE2 3.44Å; A80-Y117 VanDerWaalsContact CB-CE2 3.44Å; A80-Y117 HydrophobicContact CB-CG 4.41Å
81L97.7Very high97.4Very high29 Ų2971.8 Ų71.815%0.15237%0.368CS..Hα-helixtrans-50.6-45.1172.8-74176000112.2L77 I79 N85 Q86 H92L77-L81 WeakPolarHBondContact O-CG 2.87Å; L77-L81 PolarHBondContact O-N 2.82Å; I79-L81 PolarHBondContact O-N 3Å; L81-N85 WeakPolarHBondContact O-CA 3.46Å; L81-N85 PolarHBondContact O-N 3.48Å; L81-Q86 HydrophobicContact CD2-CB 3.61Å; L81-Q86 PolarHBondContact O-N 3.38Å; L81-H92 WeakPolarHBondContact CD2-CD2 3.39Å; L81-H92 WeakPolarHBondContact CD2-NE2 3.45Å
82R97.7Very high97.4Very high167 Ų16767.8 Ų67.863%0.6335%0.35SS*.Hα-helixtrans-68.8-42.6178.5-67.5-174.3-65.4-147.1-0.9112.7R78 I79 A80 Y84 N85R78-R82 PolarHBondContact O-N 2.94Å; I79-R82 WeakPolarHBondContact O-CB 3.34Å; I79-R82 PolarHBondContact O-N 3.31Å; I79-R82 VanDerWaalsContact O-N 3.1Å; A80-R82 PolarHBondContact O-N 2.79Å; R82-Y84 VanDerWaalsContact C-N 3.27Å; R82-Y84 PolarHBondContact O-N 3.23Å; R82-N85 PolarHBondContact O-N 3.14Å
83Y97.9Very high97.4Very high47 Ų4766.8 Ų66.818%0.18434%0.344CS..Hα-helixtrans-64.6-34.9-180-68.7-9.1000112.5I79 A80 A138 I141 K145I79-Y83 HydrophobicContact CG2-CD1 4.22Å; I79-Y83 HydrophobicContact CG2-CD2 3.97Å; I79-Y83 HydrophobicContact CG2-CE1 3.75Å; I79-Y83 HydrophobicContact CG2-CE2 3.47Å; I79-Y83 VanDerWaalsContact CG2-CE2 3.47Å; I79-Y83 HydrophobicContact CG2-CG 4.32Å; I79-Y83 PolarHBondContact O-N 2.98Å; A80-Y83 PolarHBondContact O-N 3.24Å; A80-Y83 VanDerWaalsContact O-N 3.1Å; Y83-A138 HydrophobicContact CD2-CB 4.39Å; Y83-A138 HydrophobicContact CG-CB 4.49Å; Y83-I141 HydrophobicContact CD1-CD1 4.09Å; Y83-I141 HydrophobicContact CE1-CD1 4.21Å; Y83-I141 HydrophobicContact CE1-CG2 3.94Å; Y83-I141 HydrophobicContact CE2-CB 4.15Å; Y83-I141 HydrophobicContact CE2-CG2 4.14Å; Y83-I141 HydrophobicContact CG-CD1 4.32Å; Y83-I141 WeakPolarHBondContact OH-CG2 3.47Å; Y83-K145 PolarHBondContact OH-NZ 2.95Å
84Y98Very high97.5Very high66 Ų6667 Ų6726%0.25935%0.345SS..THydrogen-bonded Turntrans-95.94-179.8-68.9-70.6000114A80 R82 Q86 Y117 Y122 D136 A138A80-Y84 VanDerWaalsContact O-CD2 3.3Å; A80-Y84 WeakPolarHBondContact O-CD2 3.12Å; A80-Y84 PolarHBondContact O-N 3.24Å; R82-Y84 VanDerWaalsContact C-N 3.27Å; R82-Y84 PolarHBondContact O-N 3.23Å; Y84-Q86 PolarHBondContact O-N 3.03Å; Y84-Y117 AromaticContact CD2-CD1 3.73Å; Y84-Y117 HydrophobicContact CD2-CD1 3.73Å; Y84-Y117 AromaticContact CD2-CE1 3.52Å; Y84-Y117 HydrophobicContact CD2-CE1 3.52Å; Y84-Y117 AromaticContact CE2-CD1 3.5Å; Y84-Y117 HydrophobicContact CE2-CD1 3.5Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.5Å; Y84-Y117 AromaticContact CE2-CE1 3.83Å; Y84-Y117 HydrophobicContact CE2-CE1 3.83Å; Y84-Y117 HydrophobicContact CE2-CG 4.33Å; Y84-Y117 HydrophobicContact CG-CE1 4.36Å; Y84-Y122 HydrophobicContact CE2-CD2 4.4Å; Y84-Y122 HydrophobicContact CE2-CE2 4.08Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.3Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.12Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.28Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.42Å; Y84-D136 VanDerWaalsContact OH-CG 3.29Å; Y84-D136 PolarHBondContact OH-OD1 2.79Å; Y84-D136 PolarHBondContact OH-OD2 2.93Å; Y84-A138 HydrophobicContact CD1-CB 4.18Å; Y84-A138 HydrophobicContact CD2-CB 4.45Å; Y84-A138 HydrophobicContact CE1-CB 3.62Å; Y84-A138 HydrophobicContact CE2-CB 3.92Å; Y84-A138 VanDerWaalsContact CZ-CB 3.47Å
85N97.4Very high97.5Very high150 Ų15068.4 Ų68.480%0.80235%0.354SS*.THydrogen-bonded Turntrans51.441-176-55.3-62.2000113.2L81 R82L81-N85 WeakPolarHBondContact O-CA 3.46Å; L81-N85 PolarHBondContact O-N 3.48Å; R82-N85 PolarHBondContact O-N 3.14Å
86Q97.6Very high97.6Very high63 Ų6364.8 Ų64.829%0.29434%0.335SS..  trans-90.5153.5-177.3-70.9170.9-34.100112L81 Y84 H92 Y117L81-Q86 HydrophobicContact CD2-CB 3.61Å; L81-Q86 PolarHBondContact O-N 3.38Å; Y84-Q86 PolarHBondContact O-N 3.03Å; Q86-H92 PolarHBondContact NE2-CE1 2.88Å; Q86-H92 PolarHBondContact OE1-CE1 3Å; Q86-Y117 PolarHBondContact OE1-OH 3.31Å
87S96.3Very high97.6Very high82 Ų8263.3 Ų63.357%0.57333%0.327SS*.  trans-74.6146.3176.4173.80000112A89 G90S87-A89 PolarHBondContact O-N 3.14Å; S87-A89 PolarHBondContact OG-N 3.2Å; S87-G90 PolarHBondContact O-N 2.8Å
88E94.6Very high97.4Very high164 Ų16464 Ų6477%0.76633%0.329SS*.THydrogen-bonded Turntrans-68.8-10.9173.5-61.7-172174.600113.6P14 G90P14-E88 VanDerWaalsContact CB-O 3.31Å; P14-E88 WeakPolarHBondContact CB-O 3.37Å; P14-E88 WeakPolarHBondContact CG-O 3.36Å; E88-G90 VanDerWaalsContact C-N 3.31Å
89A95.2Very high97.2Very high81 Ų8157.6 Ų57.667%0.66931%0.305SS*.THydrogen-bonded Turntrans-76.9-18.217800000113.2S87S87-A89 PolarHBondContact O-N 3.14Å; S87-A89 PolarHBondContact OG-N 3.2Å
90G95.6Very high96.9Very high27 Ų2756.2 Ų56.228%0.27830%0.298SS..SBendtrans-78.9141.1-177.500000113.6P14 S87 E88 H92P14-G90 VanDerWaalsContact CG-O 3.23Å; P14-G90 WeakPolarHBondContact CG-O 3.43Å; S87-G90 PolarHBondContact O-N 2.8Å; E88-G90 VanDerWaalsContact C-N 3.31Å; G90-H92 PolarHBondContact O-CD2 3.37Å
91S98Very high96.7Very high77 Ų7757.7 Ų57.754%0.53831%0.305SS..  trans-81.4129164.4-177.80000108.8S12S12-S91 PolarHBondContact O-OG 2.87Å
92H98.6Very high96.4Very high17 Ų1756.6 Ų56.68%0.07930%0.299CS..  trans-130.9152-176.6-65.6-77.5000110.8V11 S12 L77 L81 Q86 G90 Y117 D118V11-H92 WeakPolarHBondContact CA-O 3.48Å; S12-H92 PolarHBondContact N-O 3.49Å; S12-H92 PolarHBondContact OG-N 2.93Å; S12-H92 PolarHBondContact OG-O 3.33Å; L77-H92 HydrophobicContact CD2-CB 4.22Å; L81-H92 WeakPolarHBondContact CD2-CD2 3.39Å; L81-H92 WeakPolarHBondContact CD2-NE2 3.45Å; Q86-H92 PolarHBondContact NE2-CE1 2.88Å; Q86-H92 PolarHBondContact OE1-CE1 3Å; G90-H92 PolarHBondContact O-CD2 3.37Å; H92-Y117 HydrophobicContact CB-CE2 4.01Å; H92-Y117 VanDerWaalsContact CG-OH 3.3Å; H92-Y117 AromaticContact ND1-CZ 3.9Å; H92-Y117 PolarHBondContact ND1-OH 3.19Å; H92-D118 WeakPolarHBondContact CA-OD1 3.42Å; H92-D118 WeakPolarHBondContact CB-OD1 3.41Å; H92-D118 IonicContact CE1-OD2 2.8Å; H92-D118 IonicContact CG-OD1 2.71Å; H92-D118 IonicContact CG-OD2 3.58Å; H92-D118 IonicContact ND1-OD1 3.45Å; H92-D118 PolarHBondContact ND1-OD1 3.33Å; H92-D118 IonicContact ND1-OD2 3.51Å; H92-D118 PolarHBondContact ND1-OD2 2.82Å
93T98.8Very high96.1Very high37 Ų3748.9 Ų48.923%0.22727%0.271CS..EExtended strand (participates in β ladder)trans-122.7130.6-175.8-58.10000110.6T9 S10 V11 Q95 Y117 D118T9-T93 HydrophobicContact CG2-CG2 4.1Å; S10-T93 WeakPolarHBondContact O-CA 3.49Å; V11-T93 HydrophobicContact CG2-CG2 4.28Å; T93-Q95 HydrophobicContact CG2-CG 3.92Å; T93-Y117 CarbonylContact O-C 3.59Å; T93-Y117 WeakPolarHBondContact O-CA 3.22Å; T93-Y117 WeakPolarHBondContact O-CD2 3.34Å; T93-D118 PolarHBondContact N-OD1 3.09Å; T93-D118 PolarHBondContact O-N 3.05Å
94L98.8Very high95.8Very high9 Ų952.8 Ų52.85%0.04730%0.302CS..EExtended strand (participates in β ladder)trans-118.1122.9170.3-18064.7000108.9S10 Y73 N76 L77 F115S10-L94 PolarHBondContact N-O 3.08Å; S10-L94 PolarHBondContact O-N 3.38Å; Y73-L94 HydrophobicContact CD1-CB 4.34Å; Y73-L94 HydrophobicContact CD1-CD2 3.58Å; Y73-L94 HydrophobicContact CD1-CG 3.88Å; Y73-L94 HydrophobicContact CE1-CD2 3.95Å; Y73-L94 HydrophobicContact CE1-CG 3.98Å; Y73-L94 HydrophobicContact CG-CD2 4.26Å; N76-L94 HydrophobicContact CB-CD2 3.51Å; L77-L94 HydrophobicContact CD2-CB 3.77Å; L77-L94 HydrophobicContact CG-CB 4.21Å; L94-F115 HydrophobicContact CD1-CD1 4.37Å
95Q98.8Very high95.4Very high77 Ų7754.2 Ų54.236%0.3632%0.315SS..EExtended strand (participates in β ladder)trans-117.5149.1179.3-71.1168.1-73.100110.7Y8 T9 T93 F115 A116Y8-Q95 CarbonylContact O-C 3.42Å; Y8-Q95 VanDerWaalsContact O-CA 3.27Å; Y8-Q95 WeakPolarHBondContact O-CA 3.42Å; T9-Q95 HydrophobicContact CG2-CG 4.08Å; T93-Q95 HydrophobicContact CG2-CG 3.92Å; Q95-F115 CarbonylContact O-C 3.59Å; Q95-F115 WeakPolarHBondContact O-CA 3.23Å; Q95-A116 HydrophobicContact CB-CB 4.34Å; Q95-A116 PolarHBondContact N-O 2.72Å; Q95-A116 PolarHBondContact O-N 2.8Å
96R98.3Very high94.8Very high39 Ų3947.7 Ų47.715%0.14728%0.282CS..EExtended strand (participates in β ladder)trans-137.1136.7169-178.7-168.7-177.8-172.62.9109.7F7 Y8 Y73 Y98 N113 Q114 F115F7-R96 WeakPolarHBondContact CA-O 3.49Å; Y8-R96 PolarHBondContact N-O 2.89Å; Y8-R96 PolarHBondContact O-N 3.33Å; Y73-R96 HydrophobicContact CE1-CB 4.4Å; Y73-R96 WeakPolarHBondContact OH-CB 3.38Å; Y73-R96 WeakPolarHBondContact OH-CD 3.23Å; R96-Y98 HydrophobicContact CG-CD1 4.26Å; R96-N113 VanDerWaalsContact CZ-OD1 3.23Å; R96-N113 PolarHBondContact NE-OD1 2.96Å; R96-N113 PolarHBondContact NH2-OD1 3.46Å; R96-Q114 CarbonylContact C-O 3.56Å; R96-Q114 VanDerWaalsContact CA-O 3.26Å; R96-Q114 WeakPolarHBondContact CA-O 3.14Å; R96-F115 HydrophobicContact CB-CD1 3.79Å; R96-F115 HydrophobicContact CB-CE1 3.74Å; R96-F115 HydrophobicContact CB-CG 4.3Å; R96-F115 HydrophobicContact CB-CZ 4.18Å; R96-F115 HydrophobicContact CG-CD1 4.06Å; R96-F115 HydrophobicContact CG-CD2 4.17Å; R96-F115 HydrophobicContact CG-CE1 3.74Å; R96-F115 HydrophobicContact CG-CE2 3.82Å; R96-F115 HydrophobicContact CG-CG 4.28Å; R96-F115 HydrophobicContact CG-CZ 3.63Å
97M98Very high94.4Very high23 Ų2353 Ų5311%0.11330%0.3CS..EExtended strand (participates in β ladder)trans-118.3128.9162.8-175.4-79.1-70.400108.1Y6 F7 H112 N113 Q114Y6-M97 WeakPolarHBondContact O-CA 3.45Å; F7-M97 HydrophobicContact CD1-CB 4.04Å; F7-M97 HydrophobicContact CD1-CG 3.7Å; F7-M97 HydrophobicContact CE1-CB 4.17Å; F7-M97 HydrophobicContact CE1-CG 3.41Å; F7-M97 VanDerWaalsContact CE1-CG 3.41Å; F7-M97 HydrophobicContact CZ-CG 4.1Å; M97-H112 HydrophobicContact CE-CB 3.88Å; M97-H112 HydrophobicContact SD-CB 3.97Å; M97-N113 WeakPolarHBondContact O-CA 3.49Å; M97-Q114 HydrophobicContact CB-CG 4.22Å; M97-Q114 HydrophobicContact CE-CG 4.07Å; M97-Q114 PolarHBondContact N-O 3.34Å; M97-Q114 PolarHBondContact O-N 2.74Å
98Y95.1Very high94Very high19 Ų1951.6 Ų51.68%0.07529%0.285CS..EExtended strand (participates in β ladder)trans-141.1157.116974.2-84.9000110.5R5 Y6 Y8 R96 H112 N113 Y158R5-Y98 WeakPolarHBondContact CA-O 3.48Å; Y6-Y98 VanDerWaalsContact CB-CE1 3.43Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.48Å; Y6-Y98 HydrophobicContact CD2-CE1 4.41Å; Y6-Y98 AromaticContact CD2-CE2 3.65Å; Y6-Y98 HydrophobicContact CD2-CE2 3.65Å; Y6-Y98 AromaticContact CD2-CZ 3.58Å; Y6-Y98 WeakPolarHBondContact CD2-OH 3.44Å; Y6-Y98 HydrophobicContact CE2-CE2 4.42Å; Y6-Y98 HydrophobicContact CG-CE1 4.15Å; Y6-Y98 HydrophobicContact CG-CE2 4.21Å; Y6-Y98 AromaticContact CG-CZ 3.67Å; Y6-Y98 PolarHBondContact N-O 3.14Å; Y6-Y98 PolarHBondContact O-N 2.84Å; Y6-Y98 VanDerWaalsContact O-N 3.13Å; Y8-Y98 HydrophobicContact CD2-CE1 4.42Å; Y8-Y98 AromaticContact CE1-CE1 3.9Å; Y8-Y98 HydrophobicContact CE1-CE1 3.9Å; Y8-Y98 AromaticContact CE2-CE1 3.77Å; Y8-Y98 HydrophobicContact CE2-CE1 3.77Å; Y8-Y98 AromaticContact CZ-CE1 3.49Å; Y8-Y98 VanDerWaalsContact CZ-CE1 3.49Å; Y8-Y98 PolarHBondContact OH-OH 2.92Å; R96-Y98 HydrophobicContact CG-CD1 4.26Å; Y98-H112 CarbonylContact C-O 3.54Å; Y98-H112 WeakPolarHBondContact CA-O 3.35Å; Y98-H112 WeakPolarHBondContact CB-O 3.16Å; Y98-N113 WeakPolarHBondContact CB-OD1 3.3Å; Y98-Y158 HydrophobicContact CD2-CE1 4.22Å; Y98-Y158 AromaticContact CE2-CE1 3.9Å; Y98-Y158 HydrophobicContact CE2-CE1 3.9Å
99G92.9Very high93.8Very high0 Ų049.4 Ų49.40%028%0.278CS..EExtended strand (participates in β ladder)trans154.1-156-178.200000111.3M4 H112 L159M4-G99 CarbonylContact O-C 3.58Å; M4-G99 WeakPolarHBondContact O-CA 3.31Å; G99-H112 PolarHBondContact N-O 3.07Å; G99-H112 PolarHBondContact O-N 2.96Å; G99-L159 VanDerWaalsContact O-CD2 3.31Å; G99-L159 WeakPolarHBondContact O-CD2 3.23Å
100R92Very high93.7Very high0 Ų050.6 Ų50.60%027%0.266CS..EExtended strand (participates in β ladder)trans-160.5166.2-173.570.1-166.4-168.5-70.4-8113.1S3 M4 L108 R110 C163 V164S3-R100 VanDerWaalsContact CA-O 3.23Å; S3-R100 WeakPolarHBondContact CA-O 3.26Å; S3-R100 WeakPolarHBondContact CB-O 3.45Å; M4-R100 PolarHBondContact N-O 2.84Å; M4-R100 PolarHBondContact O-N 3.22Å; R100-L108 HydrophobicContact CB-CD1 3.65Å; R100-L108 HydrophobicContact CG-CD1 4.23Å; R100-R110 CarbonylContact C-O 3.54Å; R100-R110 WeakPolarHBondContact CA-O 3.19Å; R100-R110 VanDerWaalsContact CB-O 3.32Å; R100-R110 WeakPolarHBondContact CB-O 3.17Å; R100-C163 VanDerWaalsContact NH1-C 3.26Å; R100-C163 PolarHBondContact NH1-O 2.8Å; R100-C163 VanDerWaalsContact NH1-O 3.1Å; R100-C163 PolarHBondContact NH1-SG 3.17Å; R100-C163 PolarHBondContact NH2-O 3.41Å; R100-V164 VanDerWaalsContact CZ-CA 3.5Å; R100-V164 VanDerWaalsContact CZ-N 3.28Å; R100-V164 PolarHBondContact NH2-O 3.39Å
101D92.6Very high93.5Very high38 Ų3849.4 Ų49.420%0.20325%0.254CS..EExtended strand (participates in β ladder)trans-119.2136.2174.7-48.8-37.5000108.8H2 S3 R5 L109 R110 H112H2-D101 WeakPolarHBondContact O-CA 3.39Å; S3-D101 WeakPolarHBondContact CB-OD1 3.06Å; R5-D101 IonicContact CZ-OD1 3.62Å; R5-D101 IonicContact NE-OD1 2.82Å; R5-D101 IonicContact NH2-OD1 3.53Å; R5-D101 PolarHBondContact NH2-OD1 3.17Å; R5-D101 IonicContact NH2-OD2 3.56Å; R5-D101 PolarHBondContact NH2-OD2 3.4Å; D101-L109 HydrophobicContact CB-CB 4.5Å; D101-L109 PolarHBondContact O-N 2.86Å; D101-R110 PolarHBondContact N-O 2.85Å; D101-R110 PolarHBondContact O-N 2.98Å; D101-H112 IonicContact OD1-NE2 3.35Å; D101-H112 IonicContact OD2-CD2 2.68Å; D101-H112 IonicContact OD2-CE1 3.59Å; D101-H112 IonicContact OD2-NE2 2.93Å; D101-H112 PolarHBondContact OD2-NE2 2.82Å
102V92.5Very high93.3Very high6 Ų646.6 Ų46.64%0.03623%0.232CC..EExtended strand (participates in β ladder)trans-123.3145.2178.1-59.10000111.6S1 H2 R107 L167S1-V102 WeakPolarHBondContact CA-O 3.37Å; S1-V102 VanDerWaalsContact CB-O 3.24Å; S1-V102 WeakPolarHBondContact CB-O 3.32Å; H2-V102 HydrophobicContact CB-CG2 4.06Å; H2-V102 PolarHBondContact N-O 2.72Å; H2-V102 WeakPolarHBondContact O-CG2 3.42Å; H2-V102 PolarHBondContact O-N 3.38Å; V102-R107 CarbonylContact C-O 3.59Å; V102-R107 WeakPolarHBondContact CA-O 3.4Å; V102-R107 WeakPolarHBondContact CB-O 3.14Å; V102-L167 HydrophobicContact CG1-CD2 4.13Å; V102-L167 HydrophobicContact CG2-CD2 3.55Å
103G92.3Very high93.3Very high4 Ų446 Ų464%0.04123%0.229CC..  trans-72173.5175.300000112.5D105 G106 R107G103-D105 PolarHBondContact O-N 2.97Å; G103-G106 WeakPolarHBondContact O-CA 3.38Å; G103-G106 PolarHBondContact O-N 2.88Å; G103-R107 PolarHBondContact N-O 2.85Å
104P90.6Very high93.2Very high129 Ų12947.8 Ų47.884%0.83824%0.235SC*.THydrogen-bonded Turntrans-58.3-27.4173.1-22.733.9000113.5G106P104-G106 PolarHBondContact O-N 2.95Å
105D89Confident93.2Very high97 Ų9748.3 Ų48.352%0.51924%0.237SC..THydrogen-bonded Turntrans-79.82.117467.6-11.6000113.4G103 R107G103-D105 PolarHBondContact O-N 2.97Å; D105-R107 PolarHBondContact O-N 2.89Å; D105-R107 WeakPolarHBondContact OD1-CB 3.36Å; D105-R107 PolarHBondContact OD1-N 3.44Å; D105-R107 WeakPolarHBondContact OD2-CD 3.27Å; D105-R107 VanDerWaalsContact OD2-CG 3.27Å; D105-R107 WeakPolarHBondContact OD2-CG 3.47Å; D105-R107 IonicContact OD2-NE 4Å
106G85.2Confident93.2Very high12 Ų1245.4 Ų45.412%0.12423%0.226CC..  trans69.313.4-178.400000114.1G103 P104 R168G103-G106 WeakPolarHBondContact O-CA 3.38Å; G103-G106 PolarHBondContact O-N 2.88Å; P104-G106 PolarHBondContact O-N 2.95Å; G106-R168 PolarHBondContact O-NE 2.61Å; G106-R168 PolarHBondContact O-NH2 3.46Å
107R88.6Confident93.3Very high175 Ų17544.1 Ų44.166%0.6622%0.222SC*.  trans-81.7148.8174.2-66.1-173.1-177.1177.8-2.2110.8V102 G103 D105 L109V102-R107 CarbonylContact C-O 3.59Å; V102-R107 WeakPolarHBondContact CA-O 3.4Å; V102-R107 WeakPolarHBondContact CB-O 3.14Å; G103-R107 PolarHBondContact N-O 2.85Å; D105-R107 PolarHBondContact O-N 2.89Å; D105-R107 WeakPolarHBondContact OD1-CB 3.36Å; D105-R107 PolarHBondContact OD1-N 3.44Å; D105-R107 WeakPolarHBondContact OD2-CD 3.27Å; D105-R107 VanDerWaalsContact OD2-CG 3.27Å; D105-R107 WeakPolarHBondContact OD2-CG 3.47Å; D105-R107 IonicContact OD2-NE 4Å; R107-L109 PolarHBondContact O-N 2.9Å
108L88.9Confident93.3Very high52 Ų5246 Ų4627%0.27223%0.232SC..EExtended strand (participates in β ladder)trans-62.4124.1176-178.468.5000109.9R100 R110 L129 E160R100-L108 HydrophobicContact CB-CD1 3.65Å; R100-L108 HydrophobicContact CG-CD1 4.23Å; L108-R110 WeakPolarHBondContact CD1-O 3.44Å; L108-L129 HydrophobicContact CD2-CD1 4.15Å; L108-E160 HydrophobicContact CD2-CG 3.73Å
109L91.2Very high93.4Very high118 Ų11847.9 Ų47.962%0.61826%0.257SS*.EExtended strand (participates in β ladder)trans-94.8-45.1170.2-64.4177.2000110.7D101 R107D101-L109 HydrophobicContact CB-CB 4.5Å; D101-L109 PolarHBondContact O-N 2.86Å; R107-L109 PolarHBondContact O-N 2.9Å
110R91.3Very high93.7Very high106 Ų10655.5 Ų55.540%0.429%0.29SS..EExtended strand (participates in β ladder)trans-154.7138.9-176.7-174.3173.2174.7147.68.9111.3R100 D101 L108 H112 E127R100-R110 CarbonylContact C-O 3.54Å; R100-R110 WeakPolarHBondContact CA-O 3.19Å; R100-R110 VanDerWaalsContact CB-O 3.32Å; R100-R110 WeakPolarHBondContact CB-O 3.17Å; D101-R110 PolarHBondContact N-O 2.85Å; D101-R110 PolarHBondContact O-N 2.98Å; L108-R110 WeakPolarHBondContact CD1-O 3.44Å; R110-H112 WeakPolarHBondContact CD-CE1 3.34Å; R110-H112 PolarHBondContact NE-CE1 2.94Å; R110-E127 IonicContact CZ-OE1 3.71Å; R110-E127 IonicContact NE-OE1 3.38Å; R110-E127 IonicContact NH1-OE1 2.85Å; R110-E127 PolarHBondContact NH1-OE1 2.89Å; R110-E127 IonicContact NH2-OE1 3.86Å; R110-E127 PolarHBondContact NH2-OE1 3.01Å
111G92.6Very high94Very high3 Ų361.4 Ų61.43%0.03132%0.322CS..EExtended strand (participates in β ladder)trans-104.6150.3168.900000111.2
112H94.4Very high94.3Very high18 Ų1860.6 Ų60.68%0.08332%0.316CS..EExtended strand (participates in β ladder)trans-132.7138.1-178.4-57.1-89.7000110R5 M97 Y98 G99 D101 R110R5-H112 PolarHBondContact NH2-NE2 2.9Å; R5-H112 VanDerWaalsContact NH2-NE2 3.17Å; M97-H112 HydrophobicContact CE-CB 3.88Å; M97-H112 HydrophobicContact SD-CB 3.97Å; Y98-H112 CarbonylContact C-O 3.54Å; Y98-H112 WeakPolarHBondContact CA-O 3.35Å; Y98-H112 WeakPolarHBondContact CB-O 3.16Å; G99-H112 PolarHBondContact N-O 3.07Å; G99-H112 PolarHBondContact O-N 2.96Å; D101-H112 IonicContact OD1-NE2 3.35Å; D101-H112 IonicContact OD2-CD2 2.68Å; D101-H112 IonicContact OD2-CE1 3.59Å; D101-H112 IonicContact OD2-NE2 2.93Å; D101-H112 PolarHBondContact OD2-NE2 2.82Å; R110-H112 WeakPolarHBondContact CD-CE1 3.34Å; R110-H112 PolarHBondContact NE-CE1 2.94Å
113N96.9Very high94.6Very high3 Ų360.4 Ų60.42%0.01632%0.315CS..EExtended strand (participates in β ladder)trans-158.5103.9166-179.861.7000109.5R96 M97 Y98 L125 L155R96-N113 VanDerWaalsContact CZ-OD1 3.23Å; R96-N113 PolarHBondContact NE-OD1 2.96Å; R96-N113 PolarHBondContact NH2-OD1 3.46Å; M97-N113 WeakPolarHBondContact O-CA 3.49Å; Y98-N113 WeakPolarHBondContact CB-OD1 3.3Å; N113-L125 HydrophobicContact CB-CB 4.02Å; N113-L125 HydrophobicContact CB-CD2 4.2Å; N113-L125 WeakPolarHBondContact O-CB 3.25Å; N113-L125 PolarHBondContact O-N 3.27Å; N113-L155 HydrophobicContact CB-CD1 4.41Å; N113-L155 WeakPolarHBondContact ND2-CD1 3.49Å
114Q98.1Very high94.9Very high76 Ų7661.6 Ų61.636%0.35532%0.324SS..EExtended strand (participates in β ladder)trans-137.8149.2-174.566.3-163.839.700111.5R96 M97 I123 A124R96-Q114 CarbonylContact C-O 3.56Å; R96-Q114 VanDerWaalsContact CA-O 3.26Å; R96-Q114 WeakPolarHBondContact CA-O 3.14Å; M97-Q114 HydrophobicContact CB-CG 4.22Å; M97-Q114 HydrophobicContact CE-CG 4.07Å; M97-Q114 PolarHBondContact N-O 3.34Å; M97-Q114 PolarHBondContact O-N 2.74Å; Q114-I123 WeakPolarHBondContact CA-O 3.35Å; Q114-A124 HydrophobicContact CB-CB 3.85Å
115F98.6Very high95.2Very high20 Ų2056.1 Ų56.19%0.08829%0.288CS..EExtended strand (participates in β ladder)trans-123.7146.6-179.6-68.7-105.9000110.4Y73 L94 Q95 R96 Y122 I123 W146Y73-F115 WeakPolarHBondContact OH-CE1 3.2Å; L94-F115 HydrophobicContact CD1-CD1 4.37Å; Q95-F115 CarbonylContact O-C 3.59Å; Q95-F115 WeakPolarHBondContact O-CA 3.23Å; R96-F115 HydrophobicContact CB-CD1 3.79Å; R96-F115 HydrophobicContact CB-CE1 3.74Å; R96-F115 HydrophobicContact CB-CG 4.3Å; R96-F115 HydrophobicContact CB-CZ 4.18Å; R96-F115 HydrophobicContact CG-CD1 4.06Å; R96-F115 HydrophobicContact CG-CD2 4.17Å; R96-F115 HydrophobicContact CG-CE1 3.74Å; R96-F115 HydrophobicContact CG-CE2 3.82Å; R96-F115 HydrophobicContact CG-CG 4.28Å; R96-F115 HydrophobicContact CG-CZ 3.63Å; F115-Y122 HydrophobicContact CB-CD1 4.35Å; F115-Y122 WeakPolarHBondContact O-CB 3.42Å; F115-Y122 PolarHBondContact O-N 3.37Å; F115-I123 HydrophobicContact CB-CG2 4.21Å; F115-I123 HydrophobicContact CD2-CG2 4.17Å; F115-I123 HydrophobicContact CG-CG2 4.49Å; F115-I123 PolarHBondContact N-O 2.89Å; F115-I123 PolarHBondContact O-N 2.9Å; F115-W146 AromaticContact CD2-CH2 3.82Å; F115-W146 HydrophobicContact CD2-CH2 3.82Å; F115-W146 HydrophobicContact CD2-CZ3 4.36Å; F115-W146 AromaticContact CE2-CH2 3.44Å; F115-W146 HydrophobicContact CE2-CH2 3.44Å; F115-W146 VanDerWaalsContact CE2-CH2 3.44Å; F115-W146 HydrophobicContact CE2-CZ2 4.42Å; F115-W146 HydrophobicContact CE2-CZ3 4.13Å; F115-W146 AromaticContact CZ-CH2 3.9Å; F115-W146 HydrophobicContact CZ-CH2 3.9Å; F115-W146 HydrophobicContact CZ-CZ2 4.49Å
116A98.8Very high95.6Very high16 Ų1653.6 Ų53.613%0.13227%0.274CS..EExtended strand (participates in β ladder)trans-128.7143.7172.100000110.3Q95 K120Q95-A116 HydrophobicContact CB-CB 4.34Å; Q95-A116 PolarHBondContact N-O 2.72Å; Q95-A116 PolarHBondContact O-N 2.8Å; A116-K120 CarbonylContact C-O 3.54Å; A116-K120 WeakPolarHBondContact CA-O 3.47Å; A116-K120 VanDerWaalsContact CB-O 3.23Å; A116-K120 WeakPolarHBondContact CB-O 3.23Å
117Y98.8Very high96Very high12 Ų1259.2 Ų59.25%0.04730%0.297CS..EExtended strand (participates in β ladder)trans-121.3126.9175.6-175-113.4000109.5L77 A80 Y84 Q86 H92 T93 G119 K120L77-Y117 HydrophobicContact CD2-CE2 4.1Å; A80-Y117 HydrophobicContact CB-CD2 3.91Å; A80-Y117 HydrophobicContact CB-CE1 4.11Å; A80-Y117 HydrophobicContact CB-CE2 3.44Å; A80-Y117 VanDerWaalsContact CB-CE2 3.44Å; A80-Y117 HydrophobicContact CB-CG 4.41Å; Y84-Y117 AromaticContact CD2-CD1 3.73Å; Y84-Y117 HydrophobicContact CD2-CD1 3.73Å; Y84-Y117 AromaticContact CD2-CE1 3.52Å; Y84-Y117 HydrophobicContact CD2-CE1 3.52Å; Y84-Y117 AromaticContact CE2-CD1 3.5Å; Y84-Y117 HydrophobicContact CE2-CD1 3.5Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.5Å; Y84-Y117 AromaticContact CE2-CE1 3.83Å; Y84-Y117 HydrophobicContact CE2-CE1 3.83Å; Y84-Y117 HydrophobicContact CE2-CG 4.33Å; Y84-Y117 HydrophobicContact CG-CE1 4.36Å; Q86-Y117 PolarHBondContact OE1-OH 3.31Å; H92-Y117 HydrophobicContact CB-CE2 4.01Å; H92-Y117 VanDerWaalsContact CG-OH 3.3Å; H92-Y117 AromaticContact ND1-CZ 3.9Å; H92-Y117 PolarHBondContact ND1-OH 3.19Å; T93-Y117 CarbonylContact O-C 3.59Å; T93-Y117 WeakPolarHBondContact O-CA 3.22Å; T93-Y117 WeakPolarHBondContact O-CD2 3.34Å; Y117-G119 PolarHBondContact O-N 2.97Å; Y117-K120 PolarHBondContact N-O 2.74Å; Y117-K120 PolarHBondContact O-N 3.19Å
118D98.4Very high96.3Very high63 Ų6354.7 Ų54.734%0.33729%0.286SS..THydrogen-bonded Turntrans48.940.8-174.7-66.1-22.7000113.5H92 T93 K120H92-D118 WeakPolarHBondContact CA-OD1 3.42Å; H92-D118 WeakPolarHBondContact CB-OD1 3.41Å; H92-D118 IonicContact CE1-OD2 2.8Å; H92-D118 IonicContact CG-OD1 2.71Å; H92-D118 IonicContact CG-OD2 3.58Å; H92-D118 IonicContact ND1-OD1 3.45Å; H92-D118 PolarHBondContact ND1-OD1 3.33Å; H92-D118 IonicContact ND1-OD2 3.51Å; H92-D118 PolarHBondContact ND1-OD2 2.82Å; T93-D118 PolarHBondContact N-OD1 3.09Å; T93-D118 PolarHBondContact O-N 3.05Å; D118-K120 VanDerWaalsContact C-N 3.29Å; D118-K120 PolarHBondContact O-N 3.15Å
119G97.8Very high96.6Very high58 Ų5852.7 Ų52.760%0.59828%0.276SS*.THydrogen-bonded Turntrans77.65.6177.800000115.3Y117Y117-G119 PolarHBondContact O-N 2.97Å
120K98.5Very high96.8Very high160 Ų16050.5 Ų50.570%0.69627%0.27SS*.EExtended strand (participates in β ladder)trans-111.4144.7175.9-63.8179.5-178.2178.60110.8A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.54Å; A116-K120 WeakPolarHBondContact CA-O 3.47Å; A116-K120 VanDerWaalsContact CB-O 3.23Å; A116-K120 WeakPolarHBondContact CB-O 3.23Å; Y117-K120 PolarHBondContact N-O 2.74Å; Y117-K120 PolarHBondContact O-N 3.19Å; D118-K120 VanDerWaalsContact C-N 3.29Å; D118-K120 PolarHBondContact O-N 3.15Å; K120-Y122 PolarHBondContact O-N 2.77Å
121D98.7Very high97.1Very high124 Ų12447.2 Ų47.266%0.66326%0.263SS*.EExtended strand (participates in β ladder)trans-53.1135.8174-71-26.7000110.8A135D121-A135 HydrophobicContact CB-CB 4.46Å; D121-A135 WeakPolarHBondContact O-CB 3.47Å
122Y98.7Very high97.4Very high20 Ų2047.6 Ų47.68%0.07826%0.264CS..EExtended strand (participates in β ladder)trans-113.3-64.4-179.8-179.1-111.8000110.3Y84 F115 K120 A135 A138 A139 T142Y84-Y122 HydrophobicContact CE2-CD2 4.4Å; Y84-Y122 HydrophobicContact CE2-CE2 4.08Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.3Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.12Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.28Å; F115-Y122 HydrophobicContact CB-CD1 4.35Å; F115-Y122 WeakPolarHBondContact O-CB 3.42Å; F115-Y122 PolarHBondContact O-N 3.37Å; K120-Y122 PolarHBondContact O-N 2.77Å; Y122-A135 WeakPolarHBondContact O-CB 3.2Å; Y122-A135 PolarHBondContact O-N 3.37Å; Y122-A138 HydrophobicContact CE2-CB 4.4Å; Y122-A138 PolarHBondContact OH-O 3.36Å; Y122-A139 HydrophobicContact CD2-CB 3.85Å; Y122-A139 HydrophobicContact CE1-CB 4.49Å; Y122-A139 HydrophobicContact CE2-CB 3.72Å; Y122-A139 HydrophobicContact CG-CB 4.29Å; Y122-A139 WeakPolarHBondContact O-CB 3.41Å; Y122-T142 HydrophobicContact CE1-CG2 4.26Å; Y122-T142 PolarHBondContact OH-OG1 2.77Å
123I98.7Very high97.6Very high3 Ų350.5 Ų50.52%0.01528%0.283CS..EExtended strand (participates in β ladder)trans-149.6140178.1-163.2173.2000110.5Q114 F115 W132 T133 T142 Q143 W146Q114-I123 WeakPolarHBondContact CA-O 3.35Å; F115-I123 HydrophobicContact CB-CG2 4.21Å; F115-I123 HydrophobicContact CD2-CG2 4.17Å; F115-I123 HydrophobicContact CG-CG2 4.49Å; F115-I123 PolarHBondContact N-O 2.89Å; F115-I123 PolarHBondContact O-N 2.9Å; I123-W132 HydrophobicContact CD1-CB 4.23Å; I123-W132 HydrophobicContact CD1-CD2 4.4Å; I123-W132 HydrophobicContact CD1-CE3 4.21Å; I123-W132 HydrophobicContact CD1-CG 4.43Å; I123-W132 HydrophobicContact CG1-CB 4.31Å; I123-W132 HydrophobicContact CG1-CE3 4.05Å; I123-T133 WeakPolarHBondContact CA-O 3.37Å; I123-T142 HydrophobicContact CD1-CG2 4.24Å; I123-Q143 HydrophobicContact CD1-CB 3.87Å; I123-W146 HydrophobicContact CD1-CE3 4.12Å; I123-W146 HydrophobicContact CD1-CZ3 4.3Å; I123-W146 HydrophobicContact CG2-CH2 4Å; I123-W146 HydrophobicContact CG2-CZ3 3.73Å
124A98.6Very high97.6Very high29 Ų2951.4 Ų51.424%0.2429%0.291CS..EExtended strand (participates in β ladder)trans-131.9138.8179.900000111.6Q114 W132 T133Q114-A124 HydrophobicContact CB-CB 3.85Å; A124-W132 CarbonylContact O-C 3.52Å; A124-W132 WeakPolarHBondContact O-CA 3.34Å; A124-T133 PolarHBondContact N-O 2.91Å; A124-T133 PolarHBondContact O-N 3.45Å
125L98.2Very high97.7Very high14 Ų1450.6 Ų50.67%0.07330%0.298CS..EExtended strand (participates in β ladder)trans-72.5127.8167.8-175.669.5000108.5N113 L129 W132 A152 L155 L159N113-L125 HydrophobicContact CB-CB 4.02Å; N113-L125 HydrophobicContact CB-CD2 4.2Å; N113-L125 WeakPolarHBondContact O-CB 3.25Å; N113-L125 PolarHBondContact O-N 3.27Å; L125-L129 HydrophobicContact CD2-CB 4.45Å; L125-L129 HydrophobicContact CD2-CD2 3.76Å; L125-L129 HydrophobicContact CG-CD2 4.34Å; L125-W132 HydrophobicContact CB-CE3 4.01Å; L125-W132 HydrophobicContact CB-CH2 4.13Å; L125-W132 HydrophobicContact CB-CZ3 3.66Å; L125-W132 HydrophobicContact CD1-CD2 4.2Å; L125-W132 HydrophobicContact CD1-CE3 4.28Å; L125-W132 HydrophobicContact CD1-CH2 4.03Å; L125-W132 HydrophobicContact CD1-CZ2 3.91Å; L125-W132 HydrophobicContact CD1-CZ3 4.19Å; L125-A152 HydrophobicContact CD1-CB 3.93Å; L125-L155 HydrophobicContact CD2-CB 4.35Å; L125-L155 HydrophobicContact CD2-CD1 4.42Å; L125-L159 HydrophobicContact CD2-CD1 4.16Å
126N97.6Very high97.6Very high43 Ų4352.2 Ų52.223%0.2331%0.307CS..  trans-71.9164.5-180-66.9-25.8000111.5D128 L129 S131 T133N126-D128 PolarHBondContact O-N 3.49Å; N126-D128 VanDerWaalsContact O-N 3.1Å; N126-L129 PolarHBondContact O-N 2.78Å; N126-S131 WeakPolarHBondContact CB-O 3.06Å; N126-S131 WeakPolarHBondContact CB-OG 3.31Å; N126-S131 PolarHBondContact N-O 2.89Å; N126-S131 PolarHBondContact ND2-OG 3.39Å; N126-T133 PolarHBondContact ND2-OG1 3.08Å; N126-T133 WeakPolarHBondContact OD1-CB 3.41Å; N126-T133 PolarHBondContact OD1-OG1 2.78Å
127E93.8Very high97.6Very high131 Ų13156.7 Ų56.761%0.61233%0.333SS*.THydrogen-bonded Turntrans-59.8-23.3-178.6-66.7-177.8-172.800113.4R110 L129R110-E127 IonicContact CZ-OE1 3.71Å; R110-E127 IonicContact NE-OE1 3.38Å; R110-E127 IonicContact NH1-OE1 2.85Å; R110-E127 PolarHBondContact NH1-OE1 2.89Å; R110-E127 IonicContact NH2-OE1 3.86Å; R110-E127 PolarHBondContact NH2-OE1 3.01Å; E127-L129 PolarHBondContact O-N 3.46Å
128D94.5Very high97.6Very high80 Ų8056.2 Ų56.243%0.42833%0.332SS..THydrogen-bonded Turntrans-70-8.8174.668.320000114.1N126 S130 S131N126-D128 PolarHBondContact O-N 3.49Å; N126-D128 VanDerWaalsContact O-N 3.1Å; D128-S130 PolarHBondContact O-N 3.18Å; D128-S130 VanDerWaalsContact O-N 3.16Å; D128-S130 WeakPolarHBondContact OD1-CA 3.34Å; D128-S130 PolarHBondContact OD1-N 2.86Å; D128-S130 PolarHBondContact OD1-OG 3.4Å; D128-S130 PolarHBondContact OD2-OG 3.48Å; D128-S131 VanDerWaalsContact CG-OG 3.26Å; D128-S131 PolarHBondContact OD1-N 3.24Å; D128-S131 PolarHBondContact OD1-OG 3.29Å; D128-S131 WeakPolarHBondContact OD2-CB 3.36Å; D128-S131 PolarHBondContact OD2-OG 2.89Å
129L94.4Very high97.6Very high9 Ų953.2 Ų53.25%0.04732%0.316CS..SBendtrans53.828.6-176.9-51.6-178.2000114L108 L125 N126 E127 R156 L159L108-L129 HydrophobicContact CD2-CD1 4.15Å; L125-L129 HydrophobicContact CD2-CB 4.45Å; L125-L129 HydrophobicContact CD2-CD2 3.76Å; L125-L129 HydrophobicContact CG-CD2 4.34Å; N126-L129 PolarHBondContact O-N 2.78Å; E127-L129 PolarHBondContact O-N 3.46Å; L129-R156 HydrophobicContact CB-CB 4.25Å; L129-R156 HydrophobicContact CB-CG 4.11Å; L129-R156 HydrophobicContact CD1-CG 4.47Å; L129-L159 HydrophobicContact CD2-CD1 4.13Å
130S95.7Very high97.6Very high72 Ų7254.1 Ų54.150%0.50330%0.304SS..SBendtrans-138.5-25.8-17569.50000113.5D128 A152D128-S130 PolarHBondContact O-N 3.18Å; D128-S130 VanDerWaalsContact O-N 3.16Å; D128-S130 WeakPolarHBondContact OD1-CA 3.34Å; D128-S130 PolarHBondContact OD1-N 2.86Å; D128-S130 PolarHBondContact OD1-OG 3.4Å; D128-S130 PolarHBondContact OD2-OG 3.48Å; S130-A152 WeakPolarHBondContact O-CB 3.38Å
131S97.1Very high97.6Very high37 Ų3749.5 Ų49.526%0.25929%0.286SS..  trans-120.6165-178.370.40000112.4N126 D128N126-S131 WeakPolarHBondContact CB-O 3.06Å; N126-S131 WeakPolarHBondContact CB-OG 3.31Å; N126-S131 PolarHBondContact N-O 2.89Å; N126-S131 PolarHBondContact ND2-OG 3.39Å; D128-S131 VanDerWaalsContact CG-OG 3.26Å; D128-S131 PolarHBondContact OD1-N 3.24Å; D128-S131 PolarHBondContact OD1-OG 3.29Å; D128-S131 WeakPolarHBondContact OD2-CB 3.36Å; D128-S131 PolarHBondContact OD2-OG 2.89Å
132W98.5Very high97.6Very high11 Ų1144.3 Ų44.34%0.04226%0.259CS..EExtended strand (participates in β ladder)trans-122.8145.5-175.5-6092.8000111.4I123 A124 L125 Q143 W146 V151 A152 L155I123-W132 HydrophobicContact CD1-CB 4.23Å; I123-W132 HydrophobicContact CD1-CD2 4.4Å; I123-W132 HydrophobicContact CD1-CE3 4.21Å; I123-W132 HydrophobicContact CD1-CG 4.43Å; I123-W132 HydrophobicContact CG1-CB 4.31Å; I123-W132 HydrophobicContact CG1-CE3 4.05Å; A124-W132 CarbonylContact O-C 3.52Å; A124-W132 WeakPolarHBondContact O-CA 3.34Å; L125-W132 HydrophobicContact CB-CE3 4.01Å; L125-W132 HydrophobicContact CB-CH2 4.13Å; L125-W132 HydrophobicContact CB-CZ3 3.66Å; L125-W132 HydrophobicContact CD1-CD2 4.2Å; L125-W132 HydrophobicContact CD1-CE3 4.28Å; L125-W132 HydrophobicContact CD1-CH2 4.03Å; L125-W132 HydrophobicContact CD1-CZ2 3.91Å; L125-W132 HydrophobicContact CD1-CZ3 4.19Å; W132-Q143 HydrophobicContact CB-CG 4.12Å; W132-Q143 PolarHBondContact O-NE2 3.04Å; W132-W146 AromaticContact CD2-CE3 3.95Å; W132-W146 HydrophobicContact CD2-CE3 3.95Å; W132-W146 HydrophobicContact CD2-CZ3 4.48Å; W132-W146 AromaticContact CE2-CE3 3.76Å; W132-W146 AromaticContact CE3-CE3 3.81Å; W132-W146 HydrophobicContact CE3-CE3 3.81Å; W132-W146 AromaticContact CE3-CZ3 3.87Å; W132-W146 HydrophobicContact CE3-CZ3 3.87Å; W132-W146 HydrophobicContact CH2-CD2 4.41Å; W132-W146 AromaticContact CH2-CE3 3.26Å; W132-W146 HydrophobicContact CH2-CE3 3.26Å; W132-W146 HydrophobicContact CH2-CH2 4.48Å; W132-W146 AromaticContact CH2-CZ3 3.32Å; W132-W146 HydrophobicContact CH2-CZ3 3.32Å; W132-W146 HydrophobicContact CZ2-CD2 4.33Å; W132-W146 AromaticContact CZ2-CE3 3.43Å; W132-W146 HydrophobicContact CZ2-CE3 3.43Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.43Å; W132-W146 HydrophobicContact CZ2-CZ3 4.01Å; W132-W146 AromaticContact CZ3-CE3 3.49Å; W132-W146 HydrophobicContact CZ3-CE3 3.49Å; W132-W146 VanDerWaalsContact CZ3-CE3 3.49Å; W132-W146 AromaticContact CZ3-CZ3 3.27Å; W132-W146 HydrophobicContact CZ3-CZ3 3.27Å; W132-V151 HydrophobicContact CH2-CG1 4.45Å; W132-V151 HydrophobicContact CZ2-CB 4.29Å; W132-V151 HydrophobicContact CZ2-CG1 4.03Å; W132-A152 HydrophobicContact CZ2-CB 4.23Å; W132-L155 HydrophobicContact CH2-CD1 3.4Å; W132-L155 HydrophobicContact CZ2-CD1 3.82Å
133T98.6Very high97.6Very high79 Ų7945.3 Ų45.349%0.48527%0.265SS..EExtended strand (participates in β ladder)trans-108.1116.8165.4-65.30000108.8I123 A124 N126I123-T133 WeakPolarHBondContact CA-O 3.37Å; A124-T133 PolarHBondContact N-O 2.91Å; A124-T133 PolarHBondContact O-N 3.45Å; N126-T133 PolarHBondContact ND2-OG1 3.08Å; N126-T133 WeakPolarHBondContact OD1-CB 3.41Å; N126-T133 PolarHBondContact OD1-OG1 2.78Å
134A98.6Very high97.6Very high22 Ų2253 Ų5318%0.18229%0.294CS..EExtended strand (participates in β ladder)trans-97.7132175.700000110.1A139 Q140 Q143A134-A139 HydrophobicContact CB-CB 3.73Å; A134-Q140 HydrophobicContact CB-CG 3.92Å; A134-Q143 HydrophobicContact CB-CB 4.4Å
135A98.4Very high97.5Very high60 Ų6057.1 Ų57.150%0.49631%0.306SS..SBendtrans-74.8-30.2-175.500000113.5D121 Y122D121-A135 HydrophobicContact CB-CB 4.46Å; D121-A135 WeakPolarHBondContact O-CB 3.47Å; Y122-A135 WeakPolarHBondContact O-CB 3.2Å; Y122-A135 PolarHBondContact O-N 3.37Å
136D98.2Very high97.5Very high53 Ų5359.1 Ų59.128%0.28331%0.313SS..SBendtrans-152.4-176.9-177.464.628.8000112.8Y84 A138 A139 Q140Y84-D136 WeakPolarHBondContact CE1-OD2 3.42Å; Y84-D136 VanDerWaalsContact OH-CG 3.29Å; Y84-D136 PolarHBondContact OH-OD1 2.79Å; Y84-D136 PolarHBondContact OH-OD2 2.93Å; D136-A138 VanDerWaalsContact C-N 3.28Å; D136-A138 PolarHBondContact O-N 3.44Å; D136-A138 WeakPolarHBondContact OD1-CA 3.09Å; D136-A138 WeakPolarHBondContact OD1-CB 3.33Å; D136-A138 PolarHBondContact OD1-N 3.22Å; D136-A139 PolarHBondContact O-N 2.82Å; D136-A139 PolarHBondContact OD1-N 2.81Å; D136-Q140 WeakPolarHBondContact O-CG 3.35Å; D136-Q140 PolarHBondContact O-N 3.17Å
137T98.2Very high97.5Very high110 Ų11061.6 Ų61.668%0.67532%0.323SS*.Hα-helixtrans-64.9-28.7-179.652.70000113.3
138A97.9Very high97.7Very high3 Ų359.6 Ų59.63%0.02533%0.329CS..Hα-helixtrans-71.3-42.2174.900000110.9Y83 Y84 Y122 D136 Q140 I141Y83-A138 HydrophobicContact CD2-CB 4.39Å; Y83-A138 HydrophobicContact CG-CB 4.49Å; Y84-A138 HydrophobicContact CD1-CB 4.18Å; Y84-A138 HydrophobicContact CD2-CB 4.45Å; Y84-A138 HydrophobicContact CE1-CB 3.62Å; Y84-A138 HydrophobicContact CE2-CB 3.92Å; Y84-A138 VanDerWaalsContact CZ-CB 3.47Å; Y122-A138 HydrophobicContact CE2-CB 4.4Å; Y122-A138 PolarHBondContact OH-O 3.36Å; D136-A138 VanDerWaalsContact C-N 3.28Å; D136-A138 PolarHBondContact O-N 3.44Å; D136-A138 WeakPolarHBondContact OD1-CA 3.09Å; D136-A138 WeakPolarHBondContact OD1-CB 3.33Å; D136-A138 PolarHBondContact OD1-N 3.22Å; A138-Q140 VanDerWaalsContact C-N 3.33Å; A138-Q140 PolarHBondContact O-N 3.19Å; A138-I141 WeakPolarHBondContact O-CB 3.41Å; A138-I141 PolarHBondContact O-N 3.41Å
139A98.3Very high97.9Very high0 Ų058.5 Ų58.50%033%0.331CS..Hα-helixtrans-64.8-34.4173.600000112.8Y122 A134 D136 I141 T142 Q143Y122-A139 HydrophobicContact CD2-CB 3.85Å; Y122-A139 HydrophobicContact CE1-CB 4.49Å; Y122-A139 HydrophobicContact CE2-CB 3.72Å; Y122-A139 HydrophobicContact CG-CB 4.29Å; Y122-A139 WeakPolarHBondContact O-CB 3.41Å; A134-A139 HydrophobicContact CB-CB 3.73Å; D136-A139 PolarHBondContact O-N 2.82Å; D136-A139 PolarHBondContact OD1-N 2.81Å; A139-I141 PolarHBondContact O-N 3.29Å; A139-T142 WeakPolarHBondContact O-CA 3.4Å; A139-T142 WeakPolarHBondContact O-CB 3.42Å; A139-T142 PolarHBondContact O-N 3.49Å; A139-Q143 PolarHBondContact O-N 3.4Å
140Q98.6Very high98Very high77 Ų7765.6 Ų65.636%0.3636%0.357SS..Hα-helixtrans-60.4-30.3174.5-74.5172.98.600112.7A134 D136 A138 T142 Q143 R144A134-Q140 HydrophobicContact CB-CG 3.92Å; D136-Q140 WeakPolarHBondContact O-CG 3.35Å; D136-Q140 PolarHBondContact O-N 3.17Å; A138-Q140 VanDerWaalsContact C-N 3.33Å; A138-Q140 PolarHBondContact O-N 3.19Å; Q140-T142 VanDerWaalsContact C-N 3.34Å; Q140-Q143 PolarHBondContact O-N 2.84Å; Q140-R144 WeakPolarHBondContact O-CG 3.42Å; Q140-R144 PolarHBondContact O-N 2.87Å
141I98.4Very high98Very high62 Ų6263.5 Ų63.532%0.31834%0.341SS..Hα-helixtrans-64.8-43173.9-58.6168.9000110Y83 A138 A139 K145Y83-I141 HydrophobicContact CD1-CD1 4.09Å; Y83-I141 HydrophobicContact CE1-CD1 4.21Å; Y83-I141 HydrophobicContact CE1-CG2 3.94Å; Y83-I141 HydrophobicContact CE2-CB 4.15Å; Y83-I141 HydrophobicContact CE2-CG2 4.14Å; Y83-I141 HydrophobicContact CG-CD1 4.32Å; Y83-I141 WeakPolarHBondContact OH-CG2 3.47Å; A138-I141 WeakPolarHBondContact O-CB 3.41Å; A138-I141 PolarHBondContact O-N 3.41Å; A139-I141 PolarHBondContact O-N 3.29Å; I141-K145 WeakPolarHBondContact O-CG 3.23Å; I141-K145 PolarHBondContact O-N 2.77Å
142T98.2Very high98Very high16 Ų1662 Ų6210%0.09833%0.332CS..Hα-helixtrans-66.4-43.2175.7-65.20000111.4Y122 I123 A139 Q140 R144 K145 W146Y122-T142 HydrophobicContact CE1-CG2 4.26Å; Y122-T142 PolarHBondContact OH-OG1 2.77Å; I123-T142 HydrophobicContact CD1-CG2 4.24Å; A139-T142 WeakPolarHBondContact O-CA 3.4Å; A139-T142 WeakPolarHBondContact O-CB 3.42Å; A139-T142 PolarHBondContact O-N 3.49Å; Q140-T142 VanDerWaalsContact C-N 3.34Å; T142-R144 PolarHBondContact O-N 2.86Å; T142-K145 WeakPolarHBondContact O-CB 3.34Å; T142-K145 PolarHBondContact O-N 3.19Å; T142-K145 VanDerWaalsContact O-N 3.16Å; T142-W146 HydrophobicContact CG2-CD2 3.87Å; T142-W146 HydrophobicContact CG2-CE3 4.35Å; T142-W146 HydrophobicContact CG2-CG 4.23Å; T142-W146 HydrophobicContact CG2-CH2 4.36Å; T142-W146 HydrophobicContact CG2-CZ2 3.9Å; T142-W146 WeakPolarHBondContact O-CB 3.39Å; T142-W146 PolarHBondContact O-N 2.93Å
143Q98.5Very high97.8Very high41 Ų4166.4 Ų66.419%0.19235%0.352CS..Hα-helixtrans-52.6-53.2175.3176.5174.811.400111.5I123 W132 A134 A139 Q140 K145 W146 E147I123-Q143 HydrophobicContact CD1-CB 3.87Å; W132-Q143 HydrophobicContact CB-CG 4.12Å; W132-Q143 PolarHBondContact O-NE2 3.04Å; A134-Q143 HydrophobicContact CB-CB 4.4Å; A139-Q143 PolarHBondContact O-N 3.4Å; Q140-Q143 PolarHBondContact O-N 2.84Å; Q143-K145 VanDerWaalsContact C-N 3.28Å; Q143-K145 PolarHBondContact O-N 3.3Å; Q143-W146 PolarHBondContact O-N 3.43Å; Q143-E147 HydrophobicContact CG-CG 4.28Å; Q143-E147 VanDerWaalsContact CG-OE1 3.22Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.27Å; Q143-E147 PolarHBondContact NE2-OE1 3.01Å; Q143-E147 WeakPolarHBondContact O-CB 3.44Å; Q143-E147 WeakPolarHBondContact O-CG 3.26Å; Q143-E147 PolarHBondContact O-N 3.35Å
144R98.5Very high97.5Very high164 Ų16469.1 Ų69.162%0.61936%0.359SS*.Hα-helixtrans-58.3-39.9179.6-69172.2-166.9161.76.8112.4Q140 T142 A148Q140-R144 WeakPolarHBondContact O-CG 3.42Å; Q140-R144 PolarHBondContact O-N 2.87Å; T142-R144 PolarHBondContact O-N 2.86Å; R144-A148 WeakPolarHBondContact O-CB 3.43Å; R144-A148 PolarHBondContact O-N 3.28Å
145K97.8Very high97.1Very high116 Ų11669.1 Ų69.150%0.50436%0.357SS..Hα-helixtrans-64.5-43.4176.1-72.7177175-177.70111.5Y83 I141 T142 Q143 A149Y83-K145 PolarHBondContact OH-NZ 2.95Å; I141-K145 WeakPolarHBondContact O-CG 3.23Å; I141-K145 PolarHBondContact O-N 2.77Å; T142-K145 WeakPolarHBondContact O-CB 3.34Å; T142-K145 PolarHBondContact O-N 3.19Å; T142-K145 VanDerWaalsContact O-N 3.16Å; Q143-K145 VanDerWaalsContact C-N 3.28Å; Q143-K145 PolarHBondContact O-N 3.3Å; K145-A149 WeakPolarHBondContact O-CB 3.5Å; K145-A149 PolarHBondContact O-N 2.84Å
146W98.1Very high96.8Very high55 Ų5571.4 Ų71.421%0.20835%0.352CS..Hα-helixtrans-72.3-34.7-178.2-76.19.8000113F115 I123 W132 T142 Q143 A149 R150 V151F115-W146 AromaticContact CD2-CH2 3.82Å; F115-W146 HydrophobicContact CD2-CH2 3.82Å; F115-W146 HydrophobicContact CD2-CZ3 4.36Å; F115-W146 AromaticContact CE2-CH2 3.44Å; F115-W146 HydrophobicContact CE2-CH2 3.44Å; F115-W146 VanDerWaalsContact CE2-CH2 3.44Å; F115-W146 HydrophobicContact CE2-CZ2 4.42Å; F115-W146 HydrophobicContact CE2-CZ3 4.13Å; F115-W146 AromaticContact CZ-CH2 3.9Å; F115-W146 HydrophobicContact CZ-CH2 3.9Å; F115-W146 HydrophobicContact CZ-CZ2 4.49Å; I123-W146 HydrophobicContact CD1-CE3 4.12Å; I123-W146 HydrophobicContact CD1-CZ3 4.3Å; I123-W146 HydrophobicContact CG2-CH2 4Å; I123-W146 HydrophobicContact CG2-CZ3 3.73Å; W132-W146 AromaticContact CD2-CE3 3.95Å; W132-W146 HydrophobicContact CD2-CE3 3.95Å; W132-W146 HydrophobicContact CD2-CZ3 4.48Å; W132-W146 AromaticContact CE2-CE3 3.76Å; W132-W146 AromaticContact CE3-CE3 3.81Å; W132-W146 HydrophobicContact CE3-CE3 3.81Å; W132-W146 AromaticContact CE3-CZ3 3.87Å; W132-W146 HydrophobicContact CE3-CZ3 3.87Å; W132-W146 HydrophobicContact CH2-CD2 4.41Å; W132-W146 AromaticContact CH2-CE3 3.26Å; W132-W146 HydrophobicContact CH2-CE3 3.26Å; W132-W146 HydrophobicContact CH2-CH2 4.48Å; W132-W146 AromaticContact CH2-CZ3 3.32Å; W132-W146 HydrophobicContact CH2-CZ3 3.32Å; W132-W146 HydrophobicContact CZ2-CD2 4.33Å; W132-W146 AromaticContact CZ2-CE3 3.43Å; W132-W146 HydrophobicContact CZ2-CE3 3.43Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.43Å; W132-W146 HydrophobicContact CZ2-CZ3 4.01Å; W132-W146 AromaticContact CZ3-CE3 3.49Å; W132-W146 HydrophobicContact CZ3-CE3 3.49Å; W132-W146 VanDerWaalsContact CZ3-CE3 3.49Å; W132-W146 AromaticContact CZ3-CZ3 3.27Å; W132-W146 HydrophobicContact CZ3-CZ3 3.27Å; T142-W146 HydrophobicContact CG2-CD2 3.87Å; T142-W146 HydrophobicContact CG2-CE3 4.35Å; T142-W146 HydrophobicContact CG2-CG 4.23Å; T142-W146 HydrophobicContact CG2-CH2 4.36Å; T142-W146 HydrophobicContact CG2-CZ2 3.9Å; T142-W146 WeakPolarHBondContact O-CB 3.39Å; T142-W146 PolarHBondContact O-N 2.93Å; Q143-W146 PolarHBondContact O-N 3.43Å; W146-A149 CarbonylContact O-C 3.55Å; W146-A149 PolarHBondContact O-N 3.06Å; W146-R150 PolarHBondContact O-N 2.88Å; W146-V151 HydrophobicContact CB-CB 3.96Å; W146-V151 HydrophobicContact CB-CG2 3.91Å; W146-V151 HydrophobicContact CD2-CB 4.49Å; W146-V151 HydrophobicContact CD2-CG1 4.26Å; W146-V151 HydrophobicContact CG-CB 4.1Å; W146-V151 HydrophobicContact CG-CG1 4.36Å; W146-V151 HydrophobicContact CG-CG2 3.85Å; W146-V151 PolarHBondContact O-N 2.95Å
147E98.2Very high96.4Very high95 Ų9573.8 Ų73.844%0.44437%0.369SS..Hα-helixtrans-64.6-48.7171.2-72.8169.2173.600110.9Q143 A149 R150Q143-E147 HydrophobicContact CG-CG 4.28Å; Q143-E147 VanDerWaalsContact CG-OE1 3.22Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.27Å; Q143-E147 PolarHBondContact NE2-OE1 3.01Å; Q143-E147 WeakPolarHBondContact O-CB 3.44Å; Q143-E147 WeakPolarHBondContact O-CG 3.26Å; Q143-E147 PolarHBondContact O-N 3.35Å; E147-A149 PolarHBondContact O-N 2.87Å; E147-R150 PolarHBondContact O-N 3.32Å
148A97.9Very high95.8Very high90 Ų9072 Ų7274%0.74435%0.35SS*.Hα-helixtrans-60-35.5177.100000112.8R144R144-A148 WeakPolarHBondContact O-CB 3.43Å; R144-A148 PolarHBondContact O-N 3.28Å
149A97.4Very high95.1Very high57 Ų5772 Ų7247%0.47135%0.35SS..THydrogen-bonded Turntrans-89.42.8177.600000114.2K145 W146 E147 V151K145-A149 WeakPolarHBondContact O-CB 3.5Å; K145-A149 PolarHBondContact O-N 2.84Å; W146-A149 CarbonylContact O-C 3.55Å; W146-A149 PolarHBondContact O-N 3.06Å; E147-A149 PolarHBondContact O-N 2.87Å; A149-V151 VanDerWaalsContact C-N 3.26Å; A149-V151 HydrophobicContact CB-CG2 4.03Å; A149-V151 PolarHBondContact O-N 3.36Å
150R96.9Very high94.4Very high158 Ų15876.2 Ų76.260%0.59637%0.369SS*.THydrogen-bonded Turntrans51.540.3-178.5-62.8176173.9-124.26.7113.9W146 E147 A152 E153W146-R150 PolarHBondContact O-N 2.88Å; E147-R150 PolarHBondContact O-N 3.32Å; R150-A152 PolarHBondContact O-N 2.74Å; R150-E153 HydrophobicContact CB-CG 4.31Å; R150-E153 WeakPolarHBondContact CD-OE1 3.49Å; R150-E153 IonicContact CZ-OE1 2.8Å; R150-E153 IonicContact NE-OE1 3.69Å; R150-E153 IonicContact NH1-OE1 3.89Å; R150-E153 PolarHBondContact NH1-OE1 3.49Å; R150-E153 IonicContact NH1-OE2 3.66Å; R150-E153 PolarHBondContact O-N 3.25Å
151V96.7Very high93.7Very high27 Ų2773.8 Ų73.816%0.16437%0.365CS..Hα-helixtrans-61.4-33.5-177176.30000112W132 W146 A149 E153 Q154 L155W132-V151 HydrophobicContact CH2-CG1 4.45Å; W132-V151 HydrophobicContact CZ2-CB 4.29Å; W132-V151 HydrophobicContact CZ2-CG1 4.03Å; W146-V151 HydrophobicContact CB-CB 3.96Å; W146-V151 HydrophobicContact CB-CG2 3.91Å; W146-V151 HydrophobicContact CD2-CB 4.49Å; W146-V151 HydrophobicContact CD2-CG1 4.26Å; W146-V151 HydrophobicContact CG-CB 4.1Å; W146-V151 HydrophobicContact CG-CG1 4.36Å; W146-V151 HydrophobicContact CG-CG2 3.85Å; W146-V151 PolarHBondContact O-N 2.95Å; A149-V151 VanDerWaalsContact C-N 3.26Å; A149-V151 HydrophobicContact CB-CG2 4.03Å; A149-V151 PolarHBondContact O-N 3.36Å; V151-E153 VanDerWaalsContact C-N 3.33Å; V151-E153 PolarHBondContact O-N 2.87Å; V151-Q154 PolarHBondContact O-N 3.13Å; V151-L155 HydrophobicContact CG1-CD1 3.91Å; V151-L155 HydrophobicContact CG1-CG 4.32Å; V151-L155 WeakPolarHBondContact O-CG 3.44Å; V151-L155 PolarHBondContact O-N 3.17Å; V151-L155 VanDerWaalsContact O-N 3.08Å
152A96.1Very high92.8Very high7 Ų773.4 Ų73.46%0.05837%0.366CS..Hα-helixtrans-61.6-40178.200000112.3L125 S130 W132 R150 Q154 L155 R156L125-A152 HydrophobicContact CD1-CB 3.93Å; S130-A152 WeakPolarHBondContact O-CB 3.38Å; W132-A152 HydrophobicContact CZ2-CB 4.23Å; R150-A152 PolarHBondContact O-N 2.74Å; A152-Q154 PolarHBondContact O-N 2.93Å; A152-L155 PolarHBondContact O-N 3.19Å; A152-R156 WeakPolarHBondContact O-CB 3.34Å; A152-R156 PolarHBondContact O-N 3.38Å
153E94.2Very high91.8Very high103 Ų10372.6 Ų72.648%0.48136%0.361SS..Hα-helixtrans-61.9-43.6178.2-63.3177.1-16500111.1R150 V151 R156 T157R150-E153 HydrophobicContact CB-CG 4.31Å; R150-E153 WeakPolarHBondContact CD-OE1 3.49Å; R150-E153 IonicContact CZ-OE1 2.8Å; R150-E153 IonicContact NE-OE1 3.69Å; R150-E153 IonicContact NH1-OE1 3.89Å; R150-E153 PolarHBondContact NH1-OE1 3.49Å; R150-E153 IonicContact NH1-OE2 3.66Å; R150-E153 PolarHBondContact O-N 3.25Å; V151-E153 VanDerWaalsContact C-N 3.33Å; V151-E153 PolarHBondContact O-N 2.87Å; E153-R156 PolarHBondContact O-N 3.22Å; E153-T157 PolarHBondContact O-N 3.31Å; E153-T157 PolarHBondContact O-OG1 3.47Å; E153-T157 VanDerWaalsContact O-OG1 3.11Å
154Q91.4Very high91Very high135 Ų13571.3 Ų71.363%0.63136%0.356SS*.Hα-helixtrans-63.2-43.7177.3-61179.62.400112V151 A152 T157 Y158V151-Q154 PolarHBondContact O-N 3.13Å; A152-Q154 PolarHBondContact O-N 2.93Å; Q154-T157 PolarHBondContact O-N 3.33Å; Q154-Y158 PolarHBondContact O-N 2.92Å; Q154-Y158 VanDerWaalsContact O-N 3.14Å
155L91.9Very high90.5Very high23 Ų2369.8 Ų69.812%0.1236%0.355CS..Hα-helixtrans-65.6-41.2177.9-72.4169.4000111.5N113 L125 W132 V151 A152 Y158 L159N113-L155 HydrophobicContact CB-CD1 4.41Å; N113-L155 WeakPolarHBondContact ND2-CD1 3.49Å; L125-L155 HydrophobicContact CD2-CB 4.35Å; L125-L155 HydrophobicContact CD2-CD1 4.42Å; W132-L155 HydrophobicContact CH2-CD1 3.4Å; W132-L155 HydrophobicContact CZ2-CD1 3.82Å; V151-L155 HydrophobicContact CG1-CD1 3.91Å; V151-L155 HydrophobicContact CG1-CG 4.32Å; V151-L155 WeakPolarHBondContact O-CG 3.44Å; V151-L155 PolarHBondContact O-N 3.17Å; V151-L155 VanDerWaalsContact O-N 3.08Å; A152-L155 PolarHBondContact O-N 3.19Å; L155-Y158 PolarHBondContact O-N 2.99Å; L155-L159 WeakPolarHBondContact O-CB 3.33Å; L155-L159 VanDerWaalsContact O-CG 3.24Å; L155-L159 WeakPolarHBondContact O-CG 3.46Å; L155-L159 PolarHBondContact O-N 2.84Å
156R91Very high90.2Very high108 Ų10867.2 Ų67.241%0.40834%0.343SS..Hα-helixtrans-59.5-48.6175.8-176.9178.4176.9171.65.7111.3L129 A152 E153 Y158 L159 E160L129-R156 HydrophobicContact CB-CB 4.25Å; L129-R156 HydrophobicContact CB-CG 4.11Å; L129-R156 HydrophobicContact CD1-CG 4.47Å; A152-R156 WeakPolarHBondContact O-CB 3.34Å; A152-R156 PolarHBondContact O-N 3.38Å; E153-R156 PolarHBondContact O-N 3.22Å; R156-Y158 VanDerWaalsContact C-N 3.28Å; R156-Y158 PolarHBondContact O-N 2.87Å; R156-L159 PolarHBondContact O-N 3.01Å; R156-E160 HydrophobicContact CG-CG 4.14Å; R156-E160 IonicContact CZ-OE1 2.72Å; R156-E160 VanDerWaalsContact NE-CD 3.32Å; R156-E160 IonicContact NE-OE1 2.72Å; R156-E160 PolarHBondContact NE-OE1 2.98Å; R156-E160 IonicContact NE-OE2 3.68Å; R156-E160 PolarHBondContact NE-OE2 2.84Å; R156-E160 IonicContact NH2-OE1 3.56Å; R156-E160 PolarHBondContact NH2-OE1 2.98Å; R156-E160 VanDerWaalsContact NH2-OE1 3.12Å; R156-E160 IonicContact NH2-OE2 3.12Å; R156-E160 WeakPolarHBondContact O-CB 3.46Å; R156-E160 PolarHBondContact O-N 3.5Å
157T90.3Very high89.9Confident103 Ų10364.6 Ų64.663%0.63233%0.333SS*.Hα-helixtrans-56.6-42.5176.2-57.20000112E153 Q154 G161E153-T157 PolarHBondContact O-N 3.31Å; E153-T157 PolarHBondContact O-OG1 3.47Å; E153-T157 VanDerWaalsContact O-OG1 3.11Å; Q154-T157 PolarHBondContact O-N 3.33Å; T157-G161 PolarHBondContact O-N 3.48Å; T157-G161 VanDerWaalsContact O-N 3.1Å
158Y85.6Confident89.5Confident73 Ų7366.4 Ų66.429%0.28634%0.336SS..Hα-helixtrans-64.5-50.8175.6173.5-102.3000111.9Y98 Q154 L155 R156 G161 T162 C163Y98-Y158 HydrophobicContact CD2-CE1 4.22Å; Y98-Y158 AromaticContact CE2-CE1 3.9Å; Y98-Y158 HydrophobicContact CE2-CE1 3.9Å; Q154-Y158 PolarHBondContact O-N 2.92Å; Q154-Y158 VanDerWaalsContact O-N 3.14Å; L155-Y158 PolarHBondContact O-N 2.99Å; R156-Y158 VanDerWaalsContact C-N 3.28Å; R156-Y158 PolarHBondContact O-N 2.87Å; Y158-G161 PolarHBondContact O-N 3.08Å; Y158-T162 HydrophobicContact CE2-CG2 4.37Å; Y158-T162 PolarHBondContact O-N 2.98Å; Y158-C163 HydrophobicContact CD1-CB 4.21Å; Y158-C163 HydrophobicContact CE1-CB 3.92Å; Y158-C163 WeakPolarHBondContact CE1-SG 3.09Å; Y158-C163 HydrophobicContact CE2-CB 4.49Å; Y158-C163 WeakPolarHBondContact O-CB 3.46Å; Y158-C163 PolarHBondContact O-N 2.94Å
159L83.6Confident89.4Confident2 Ų267.7 Ų67.71%0.0132%0.321CS..Hα-helixtrans-65.8-38-174.6-72.6171000113.1G99 L125 L129 L155 R156 V164G99-L159 VanDerWaalsContact O-CD2 3.31Å; G99-L159 WeakPolarHBondContact O-CD2 3.23Å; L125-L159 HydrophobicContact CD2-CD1 4.16Å; L129-L159 HydrophobicContact CD2-CD1 4.13Å; L155-L159 WeakPolarHBondContact O-CB 3.33Å; L155-L159 VanDerWaalsContact O-CG 3.24Å; L155-L159 WeakPolarHBondContact O-CG 3.46Å; L155-L159 PolarHBondContact O-N 2.84Å; R156-L159 PolarHBondContact O-N 3.01Å; L159-V164 WeakPolarHBondContact O-CG2 3.13Å
160E83.6Confident89.3Confident88 Ų8865.1 Ų65.141%0.41130%0.299SS..Hα-helixtrans-81.4-28.4178.8-69.7178.9164.800113L108 R156 V164L108-E160 HydrophobicContact CD2-CG 3.73Å; R156-E160 HydrophobicContact CG-CG 4.14Å; R156-E160 IonicContact CZ-OE1 2.72Å; R156-E160 VanDerWaalsContact NE-CD 3.32Å; R156-E160 IonicContact NE-OE1 2.72Å; R156-E160 PolarHBondContact NE-OE1 2.98Å; R156-E160 IonicContact NE-OE2 3.68Å; R156-E160 PolarHBondContact NE-OE2 2.84Å; R156-E160 IonicContact NH2-OE1 3.56Å; R156-E160 PolarHBondContact NH2-OE1 2.98Å; R156-E160 VanDerWaalsContact NH2-OE1 3.12Å; R156-E160 IonicContact NH2-OE2 3.12Å; R156-E160 WeakPolarHBondContact O-CB 3.46Å; R156-E160 PolarHBondContact O-N 3.5Å; E160-V164 WeakPolarHBondContact O-CG2 3.44Å
161G82.7Confident89.3Confident26 Ų2658.4 Ų58.427%0.26828%0.275SS..THydrogen-bonded Turntrans-105.3-99.3-17600000113.5T157 Y158 C163 V164 E165T157-G161 PolarHBondContact O-N 3.48Å; T157-G161 VanDerWaalsContact O-N 3.1Å; Y158-G161 PolarHBondContact O-N 3.08Å; G161-C163 PolarHBondContact O-N 3.06Å; G161-C163 VanDerWaalsContact O-N 3.11Å; G161-V164 WeakPolarHBondContact O-CB 3.45Å; G161-V164 PolarHBondContact O-N 3.35Å; G161-E165 PolarHBondContact O-N 3.39Å
162T80.8Confident89.3Confident54 Ų5462 Ų6233%0.33129%0.29SS..Hα-helixtrans-52.3-39.5-171.9-57.40000113Y158 V164 E165 W166Y158-T162 HydrophobicContact CE2-CG2 4.37Å; Y158-T162 PolarHBondContact O-N 2.98Å; T162-V164 PolarHBondContact O-N 3.03Å; T162-E165 PolarHBondContact O-N 2.89Å; T162-W166 PolarHBondContact O-N 3.23Å
163C77.3Confident89.3Confident0 Ų064 Ų640%030%0.3CS..Hα-helixtrans-56.1-56.3177.7-141.70000108.4R100 Y158 G161 E165 W166 L167R100-C163 VanDerWaalsContact NH1-C 3.26Å; R100-C163 PolarHBondContact NH1-O 2.8Å; R100-C163 VanDerWaalsContact NH1-O 3.1Å; R100-C163 PolarHBondContact NH1-SG 3.17Å; R100-C163 PolarHBondContact NH2-O 3.41Å; Y158-C163 HydrophobicContact CD1-CB 4.21Å; Y158-C163 HydrophobicContact CE1-CB 3.92Å; Y158-C163 WeakPolarHBondContact CE1-SG 3.09Å; Y158-C163 HydrophobicContact CE2-CB 4.49Å; Y158-C163 WeakPolarHBondContact O-CB 3.46Å; Y158-C163 PolarHBondContact O-N 2.94Å; G161-C163 PolarHBondContact O-N 3.06Å; G161-C163 VanDerWaalsContact O-N 3.11Å; C163-E165 VanDerWaalsContact C-N 3.34Å; C163-E165 PolarHBondContact O-N 3.31Å; C163-W166 PolarHBondContact O-N 3.05Å; C163-W166 VanDerWaalsContact O-N 3.08Å; C163-L167 PolarHBondContact O-N 3.37Å
164V81.4Confident89.4Confident13 Ų1359.3 Ų59.38%0.07928%0.279CS..Hα-helixtrans-50.4-49.3-178.3178.10000112.1R100 L159 E160 G161 T162 W166 L167 R168R100-V164 VanDerWaalsContact CZ-CA 3.5Å; R100-V164 VanDerWaalsContact CZ-N 3.28Å; R100-V164 PolarHBondContact NH2-O 3.39Å; L159-V164 WeakPolarHBondContact O-CG2 3.13Å; E160-V164 WeakPolarHBondContact O-CG2 3.44Å; G161-V164 WeakPolarHBondContact O-CB 3.45Å; G161-V164 PolarHBondContact O-N 3.35Å; T162-V164 PolarHBondContact O-N 3.03Å; V164-W166 VanDerWaalsContact C-N 3.34Å; V164-W166 PolarHBondContact O-N 3.28Å; V164-L167 PolarHBondContact O-N 2.88Å; V164-R168 PolarHBondContact O-N 3.47Å; V164-R168 VanDerWaalsContact O-N 3.17Å
165E86.8Confident89.7Confident132 Ų13257.7 Ų57.762%0.61727%0.27SS*.Hα-helixtrans-58.3-44.3179.9-65.1174.3166.400112.2G161 T162 C163 R168 R169G161-E165 PolarHBondContact O-N 3.39Å; T162-E165 PolarHBondContact O-N 2.89Å; C163-E165 VanDerWaalsContact C-N 3.34Å; C163-E165 PolarHBondContact O-N 3.31Å; E165-R168 PolarHBondContact O-N 3.32Å; E165-R169 PolarHBondContact O-N 3.06Å
166W91.4Very high89.8Confident62 Ų6264.1 Ų64.124%0.23530%0.299CS..Hα-helixtrans-65.1-40.8179.5-81110.2000113.7M4 Y58 T162 C163 V164 R169 Y170M4-W166 HydrophobicContact CE-CB 4.35Å; Y58-W166 AromaticContact CD2-CH2 3.54Å; Y58-W166 HydrophobicContact CD2-CH2 3.54Å; Y58-W166 HydrophobicContact CD2-CZ2 4.18Å; Y58-W166 AromaticContact CD2-CZ3 3.83Å; Y58-W166 HydrophobicContact CD2-CZ3 3.83Å; Y58-W166 HydrophobicContact CE2-CE3 4.23Å; Y58-W166 AromaticContact CE2-CH2 3.87Å; Y58-W166 HydrophobicContact CE2-CH2 3.87Å; Y58-W166 HydrophobicContact CE2-CZ2 4.41Å; Y58-W166 AromaticContact CE2-CZ3 3.76Å; Y58-W166 HydrophobicContact CE2-CZ3 3.76Å; T162-W166 PolarHBondContact O-N 3.23Å; C163-W166 PolarHBondContact O-N 3.05Å; C163-W166 VanDerWaalsContact O-N 3.08Å; V164-W166 VanDerWaalsContact C-N 3.34Å; V164-W166 PolarHBondContact O-N 3.28Å; W166-R169 WeakPolarHBondContact O-CB 3.23Å; W166-R169 PolarHBondContact O-N 3.32Å; W166-Y170 HydrophobicContact CB-CE2 4.09Å; W166-Y170 HydrophobicContact CE3-CD1 4.43Å; W166-Y170 AromaticContact CE3-CE1 3.49Å; W166-Y170 HydrophobicContact CE3-CE1 3.49Å; W166-Y170 VanDerWaalsContact CE3-CE1 3.49Å; W166-Y170 AromaticContact CE3-CZ 3.59Å; W166-Y170 HydrophobicContact CZ3-CE1 4.01Å; W166-Y170 WeakPolarHBondContact O-CD1 3.48Å; W166-Y170 VanDerWaalsContact O-CD2 3.3Å; W166-Y170 WeakPolarHBondContact O-CD2 3.24Å; W166-Y170 PolarHBondContact O-N 2.88Å
167L92.1Very high90Very high1 Ų161 Ų611%0.00529%0.292CS..Hα-helixtrans-68.9-37.7177.5176.359.4000111.4H2 M4 V27 V102 C163 V164 R169 Y170 L171H2-L167 HydrophobicContact CB-CD2 4.34Å; M4-L167 HydrophobicContact CB-CB 4.41Å; M4-L167 HydrophobicContact CB-CD1 4.14Å; M4-L167 HydrophobicContact CB-CD2 4.19Å; M4-L167 HydrophobicContact CB-CG 4.49Å; M4-L167 HydrophobicContact SD-CB 4.08Å; V27-L167 HydrophobicContact CB-CD1 4.3Å; V27-L167 HydrophobicContact CG1-CD1 3.43Å; V27-L167 VanDerWaalsContact CG1-CD1 3.43Å; V27-L167 HydrophobicContact CG2-CD1 3.92Å; V102-L167 HydrophobicContact CG1-CD2 4.13Å; V102-L167 HydrophobicContact CG2-CD2 3.55Å; C163-L167 PolarHBondContact O-N 3.37Å; V164-L167 PolarHBondContact O-N 2.88Å; L167-R169 VanDerWaalsContact C-N 3.26Å; L167-R169 PolarHBondContact O-N 3.49Å; L167-Y170 PolarHBondContact O-N 2.9Å; L167-L171 HydrophobicContact CD1-CD1 4.01Å; L167-L171 HydrophobicContact CD1-CD2 4.22Å; L167-L171 HydrophobicContact CD1-CG 3.76Å; L167-L171 HydrophobicContact CG-CD1 3.79Å; L167-L171 HydrophobicContact CG-CG 4.03Å; L167-L171 WeakPolarHBondContact O-CB 3.45Å; L167-L171 VanDerWaalsContact O-CG 3.25Å; L167-L171 WeakPolarHBondContact O-CG 3.42Å; L167-L171 PolarHBondContact O-N 3.4Å
168R91.5Very high90.2Very high133 Ų13356.3 Ų56.350%0.50226%0.263SS..Hα-helixtrans-59.5-43.6175.4-71.5-178.6-177.4175.9-0.1110.4G106 V164 E165 L171 E172G106-R168 PolarHBondContact O-NE 2.61Å; G106-R168 PolarHBondContact O-NH2 3.46Å; V164-R168 PolarHBondContact O-N 3.47Å; V164-R168 VanDerWaalsContact O-N 3.17Å; E165-R168 PolarHBondContact O-N 3.32Å; R168-L171 PolarHBondContact O-N 2.87Å; R168-E172 PolarHBondContact O-N 3.05Å
169R94.7Very high90.7Very high116 Ų11658 Ų5844%0.43827%0.274SS..Hα-helixtrans-59.3-48.2172.9178.9177.2175.3101.2-6.1111.7E54 E165 W166 L167 L171 E172 N173E54-R169 IonicContact OE1-CZ 2.77Å; E54-R169 IonicContact OE1-NE 3.73Å; E54-R169 PolarHBondContact OE1-NE 3.15Å; E54-R169 IonicContact OE1-NH2 3.73Å; E54-R169 PolarHBondContact OE1-NH2 3.22Å; E54-R169 IonicContact OE2-CZ 3.31Å; E54-R169 IonicContact OE2-NE 3.52Å; E54-R169 PolarHBondContact OE2-NE 3.34Å; E54-R169 IonicContact OE2-NH2 3.86Å; E54-R169 PolarHBondContact OE2-NH2 2.99Å; E165-R169 PolarHBondContact O-N 3.06Å; W166-R169 WeakPolarHBondContact O-CB 3.23Å; W166-R169 PolarHBondContact O-N 3.32Å; L167-R169 VanDerWaalsContact C-N 3.26Å; L167-R169 PolarHBondContact O-N 3.49Å; R169-L171 PolarHBondContact O-N 2.93Å; R169-E172 PolarHBondContact O-N 3.36Å; R169-N173 WeakPolarHBondContact O-CB 3.39Å; R169-N173 PolarHBondContact O-N 3.49Å; R169-N173 PolarHBondContact O-ND2 2.95Å; R169-N173 PolarHBondContact O-OD1 3.4Å
170Y96.3Very high91.3Very high3 Ų363.3 Ų63.31%0.01229%0.294CS..Hα-helixtrans-64.6-40.2179.6-60-25.2000112.9M4 V27 F32 W50 I51 Y58 W166 L167 E172 N173 G174 L178M4-Y170 HydrophobicContact SD-CD2 3.7Å; M4-Y170 HydrophobicContact SD-CE2 3.6Å; V27-Y170 HydrophobicContact CG2-CD2 3.99Å; F32-Y170 HydrophobicContact CE2-CD2 4.49Å; F32-Y170 AromaticContact CE2-CE2 3.84Å; F32-Y170 HydrophobicContact CE2-CE2 3.84Å; F32-Y170 AromaticContact CZ-CE2 3.93Å; F32-Y170 HydrophobicContact CZ-CE2 3.93Å; W50-Y170 HydrophobicContact CE3-CD1 4.39Å; W50-Y170 HydrophobicContact CE3-CG 4.5Å; W50-Y170 HydrophobicContact CH2-CD2 4.43Å; W50-Y170 HydrophobicContact CH2-CG 4.15Å; W50-Y170 AromaticContact CZ3-CD1 3.72Å; W50-Y170 HydrophobicContact CZ3-CD1 3.72Å; W50-Y170 HydrophobicContact CZ3-CD2 4.23Å; W50-Y170 HydrophobicContact CZ3-CE1 4.45Å; W50-Y170 AromaticContact CZ3-CG 3.6Å; W50-Y170 HydrophobicContact CZ3-CG 3.6Å; I51-Y170 HydrophobicContact CD1-CD1 3.86Å; I51-Y170 HydrophobicContact CD1-CE1 3.32Å; Y58-Y170 VanDerWaalsContact CE2-OH 3.3Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.38Å; Y58-Y170 PolarHBondContact OH-OH 2.9Å; W166-Y170 HydrophobicContact CB-CE2 4.09Å; W166-Y170 HydrophobicContact CE3-CD1 4.43Å; W166-Y170 AromaticContact CE3-CE1 3.49Å; W166-Y170 HydrophobicContact CE3-CE1 3.49Å; W166-Y170 VanDerWaalsContact CE3-CE1 3.49Å; W166-Y170 AromaticContact CE3-CZ 3.59Å; W166-Y170 HydrophobicContact CZ3-CE1 4.01Å; W166-Y170 WeakPolarHBondContact O-CD1 3.48Å; W166-Y170 VanDerWaalsContact O-CD2 3.3Å; W166-Y170 WeakPolarHBondContact O-CD2 3.24Å; W166-Y170 PolarHBondContact O-N 2.88Å; L167-Y170 PolarHBondContact O-N 2.9Å; Y170-E172 VanDerWaalsContact C-N 3.32Å; Y170-E172 PolarHBondContact O-N 3.24Å; Y170-N173 PolarHBondContact O-N 2.84Å; Y170-G174 WeakPolarHBondContact O-CA 3.44Å; Y170-G174 PolarHBondContact O-N 3.05Å; Y170-L178 WeakPolarHBondContact O-CD1 3.3Å
171L96.1Very high92Very high18 Ų1860.6 Ų60.69%0.09429%0.286CS..Hα-helixtrans-64.6-36.3176.1-72.2173.1000112H2 V27 L167 R168 R169 K175 L178 Q179H2-L171 HydrophobicContact CB-CD1 3.88Å; H2-L171 HydrophobicContact CB-CD2 4.1Å; V27-L171 HydrophobicContact CG1-CD2 4.12Å; L167-L171 HydrophobicContact CD1-CD1 4.01Å; L167-L171 HydrophobicContact CD1-CD2 4.22Å; L167-L171 HydrophobicContact CD1-CG 3.76Å; L167-L171 HydrophobicContact CG-CD1 3.79Å; L167-L171 HydrophobicContact CG-CG 4.03Å; L167-L171 WeakPolarHBondContact O-CB 3.45Å; L167-L171 VanDerWaalsContact O-CG 3.25Å; L167-L171 WeakPolarHBondContact O-CG 3.42Å; L167-L171 PolarHBondContact O-N 3.4Å; R168-L171 PolarHBondContact O-N 2.87Å; R169-L171 PolarHBondContact O-N 2.93Å; L171-K175 VanDerWaalsContact O-CA 3.22Å; L171-K175 WeakPolarHBondContact O-CA 3.39Å; L171-K175 WeakPolarHBondContact O-CB 3.42Å; L171-K175 PolarHBondContact O-N 2.84Å; L171-K175 VanDerWaalsContact O-N 3.09Å; L171-L178 HydrophobicContact CD2-CB 4.04Å; L171-L178 HydrophobicContact CD2-CD1 4.31Å; L171-Q179 HydrophobicContact CD2-CG 4.5Å; L171-Q179 PolarHBondContact O-NE2 2.81Å
172E96.3Very high92.8Very high103 Ų10361 Ų6148%0.48128%0.282SS..Hα-helixtrans-70.6-48.9174.1-177.355.6-142.600111.1R168 R169 Y170 G174 K175R168-E172 PolarHBondContact O-N 3.05Å; R169-E172 PolarHBondContact O-N 3.36Å; Y170-E172 VanDerWaalsContact C-N 3.32Å; Y170-E172 PolarHBondContact O-N 3.24Å; E172-G174 VanDerWaalsContact C-N 3.3Å; E172-G174 PolarHBondContact O-N 3.22Å; E172-K175 WeakPolarHBondContact O-CG 3.3Å; E172-K175 PolarHBondContact O-N 3.47Å; E172-K175 IonicContact OE1-NZ 2.92Å; E172-K175 PolarHBondContact OE1-NZ 3.37Å
173N96.8Very high93.6Very high49 Ų4961.5 Ų61.526%0.26229%0.286SS..Hα-helixtrans-60.1-40.8179.7-65.9-10.5000112.1W50 Q53 E54 R169 Y170W50-N173 HydrophobicContact CB-CB 4.36Å; Q53-N173 VanDerWaalsContact NE2-CB 3.33Å; Q53-N173 PolarHBondContact NE2-ND2 3.3Å; Q53-N173 PolarHBondContact NE2-OD1 3.46Å; Q53-N173 VanDerWaalsContact NE2-OD1 3.08Å; E54-N173 PolarHBondContact OE1-ND2 3.33Å; R169-N173 WeakPolarHBondContact O-CB 3.39Å; R169-N173 PolarHBondContact O-N 3.49Å; R169-N173 PolarHBondContact O-ND2 2.95Å; R169-N173 PolarHBondContact O-OD1 3.4Å; Y170-N173 PolarHBondContact O-N 2.84Å
174G96.8Very high94.6Very high3 Ų362 Ų623%0.03129%0.289CS..THydrogen-bonded Turntrans-99.913.4-176.100000114.3Y170 E172 E176 T177 L178Y170-G174 WeakPolarHBondContact O-CA 3.44Å; Y170-G174 PolarHBondContact O-N 3.05Å; E172-G174 VanDerWaalsContact C-N 3.3Å; E172-G174 PolarHBondContact O-N 3.22Å; G174-E176 PolarHBondContact O-N 3.36Å; G174-E176 VanDerWaalsContact O-N 3.08Å; G174-T177 CarbonylContact O-C 3.58Å; G174-T177 WeakPolarHBondContact O-CA 3.43Å; G174-T177 PolarHBondContact O-N 3.42Å; G174-T177 PolarHBondContact O-OG1 2.86Å; G174-L178 PolarHBondContact O-N 2.86Å
175K96.1Very high95.5Very high102 Ų10268.9 Ų68.944%0.44332%0.318SS..Hα-helixtrans-52.3-36.7-168.965.5-173.5170.2-163.70115.2L171 E172 T177 Q179L171-K175 VanDerWaalsContact O-CA 3.22Å; L171-K175 WeakPolarHBondContact O-CA 3.39Å; L171-K175 WeakPolarHBondContact O-CB 3.42Å; L171-K175 PolarHBondContact O-N 2.84Å; L171-K175 VanDerWaalsContact O-N 3.09Å; E172-K175 WeakPolarHBondContact O-CG 3.3Å; E172-K175 PolarHBondContact O-N 3.47Å; E172-K175 IonicContact OE1-NZ 2.92Å; E172-K175 PolarHBondContact OE1-NZ 3.37Å; K175-T177 PolarHBondContact O-N 3.23Å; K175-T177 VanDerWaalsContact O-N 3.16Å; K175-Q179 PolarHBondContact O-N 2.85Å
176E94.6Very high96Very high157 Ų15764.3 Ų64.373%0.73430%0.3SS*.Hα-helixtrans-62.1-24.4179.1-62.3-175.1169.900112.9G174 R180G174-E176 PolarHBondContact O-N 3.36Å; G174-E176 VanDerWaalsContact O-N 3.08Å; E176-R180 PolarHBondContact O-NH1 2.79Å
177T94.6Very high96.4Very high44 Ų4465.1 Ų65.127%0.2731%0.306SS..Hα-helixtrans-107.2-65.7178.755.90000110.5G174 K175 Q179 R180 R238G174-T177 CarbonylContact O-C 3.58Å; G174-T177 WeakPolarHBondContact O-CA 3.43Å; G174-T177 PolarHBondContact O-N 3.42Å; G174-T177 PolarHBondContact O-OG1 2.86Å; K175-T177 PolarHBondContact O-N 3.23Å; K175-T177 VanDerWaalsContact O-N 3.16Å; T177-Q179 VanDerWaalsContact C-N 3.28Å; T177-Q179 PolarHBondContact O-N 3.38Å; T177-R180 WeakPolarHBondContact O-CB 3.46Å; T177-R180 PolarHBondContact O-N 3.02Å; T177-R238 VanDerWaalsContact CB-NH1 3.28Å; T177-R238 PolarHBondContact O-NH1 3.43Å; T177-R238 PolarHBondContact O-NH2 3.25Å
178L95.8Very high96.7Very high4 Ų466.2 Ų66.22%0.02131%0.312CS..Hα-helixtrans-62.2-28.9-168.9-62.4174.6000114.4H2 V27 T30 W50 Y170 L171 G174H2-L178 PolarHBondContact CE1-O 3.22Å; V27-L178 HydrophobicContact CB-CD1 4.3Å; V27-L178 HydrophobicContact CB-CD2 4.15Å; V27-L178 HydrophobicContact CG1-CD1 3.92Å; V27-L178 HydrophobicContact CG1-CD2 4.04Å; V27-L178 HydrophobicContact CG1-CG 4.48Å; T30-L178 HydrophobicContact CG2-CD2 4.08Å; W50-L178 HydrophobicContact CD2-CD1 4.4Å; W50-L178 HydrophobicContact CH2-CD1 4.38Å; W50-L178 HydrophobicContact CZ2-CD1 3.83Å; W50-L178 HydrophobicContact CZ2-CD2 4.21Å; W50-L178 HydrophobicContact CZ2-CG 4.45Å; Y170-L178 WeakPolarHBondContact O-CD1 3.3Å; L171-L178 HydrophobicContact CD2-CB 4.04Å; L171-L178 HydrophobicContact CD2-CD1 4.31Å; G174-L178 PolarHBondContact O-N 2.86Å
179Q95.8Very high97Very high109 Ų10961.4 Ų61.451%0.50930%0.298SS..THydrogen-bonded Turntrans-99.111.6178.9-57.5-176.138.600112.7L171 K175 T177L171-Q179 HydrophobicContact CD2-CG 4.5Å; L171-Q179 PolarHBondContact O-NE2 2.81Å; K175-Q179 PolarHBondContact O-N 2.85Å; T177-Q179 VanDerWaalsContact C-N 3.28Å; T177-Q179 PolarHBondContact O-N 3.38Å
180R96.9Very high97.2Very high113 Ų11358.1 Ų58.143%0.42629%0.288SS..  trans-109.1121.1178.1-168.9-176.676.4-139.15.8110.3E176 T177 D182 Y208E176-R180 PolarHBondContact O-NH1 2.79Å; T177-R180 WeakPolarHBondContact O-CB 3.46Å; T177-R180 PolarHBondContact O-N 3.02Å; R180-D182 IonicContact CZ-OD1 3.62Å; R180-D182 IonicContact CZ-OD2 2.77Å; R180-D182 IonicContact NE-OD1 2.77Å; R180-D182 PolarHBondContact NE-OD1 2.98Å; R180-D182 IonicContact NE-OD2 3.27Å; R180-D182 IonicContact NH2-OD1 3.49Å; R180-D182 IonicContact NH2-OD2 2.78Å; R180-D182 PolarHBondContact NH2-OD2 2.77Å; R180-Y208 WeakPolarHBondContact O-CD1 3.45Å
181A98.1Very high97.3Very high30 Ų3061.9 Ų61.925%0.24831%0.305CS..  trans-87.6126.7166.400000109.7Y208 E263A181-Y208 CarbonylContact C-O 3.54Å; A181-Y208 VanDerWaalsContact CA-O 3.29Å; A181-Y208 WeakPolarHBondContact CA-O 3.19Å; A181-E263 HydrophobicContact CB-CG 3.97Å; A181-E263 WeakPolarHBondContact CB-OE1 3.37Å
182D98.4Very high97.3Very high36 Ų3665.9 Ų65.919%0.19333%0.332CS..BIsolated β-bridgetrans-98.4115174.3-67-35.1000107.4R180 F207 Y208 H262R180-D182 IonicContact CZ-OD1 3.62Å; R180-D182 IonicContact CZ-OD2 2.77Å; R180-D182 IonicContact NE-OD1 2.77Å; R180-D182 PolarHBondContact NE-OD1 2.98Å; R180-D182 IonicContact NE-OD2 3.27Å; R180-D182 IonicContact NH2-OD1 3.49Å; R180-D182 IonicContact NH2-OD2 2.78Å; R180-D182 PolarHBondContact NH2-OD2 2.77Å; D182-F207 CarbonylContact O-C 3.58Å; D182-F207 WeakPolarHBondContact O-CA 3.31Å; D182-F207 WeakPolarHBondContact O-CB 3.32Å; D182-Y208 PolarHBondContact N-O 3.35Å; D182-Y208 PolarHBondContact O-N 3.3Å; D182-H262 PolarHBondContact O-CE1 2.84Å
183P98.6Very high97.3Very high64 Ų6465.5 Ų65.542%0.41633%0.332SS..  trans-70.9149.6-176.226-33.1000112.6K185 L265P183-K185 PolarHBondContact O-N 3.11Å; P183-L265 HydrophobicContact CB-CD2 3.91Å; P183-L265 HydrophobicContact CB-CG 4.43Å
184P98.8Very high97.2Very high9 Ų965.6 Ų65.66%0.05834%0.337CS..  trans-67.3133.3179.528.4-35.6000111.9T186 A204 F207 I212 V260 H262 L265P184-T186 HydrophobicContact CB-CG2 3.97Å; P184-T186 HydrophobicContact CG-CG2 4.17Å; P184-T186 PolarHBondContact O-N 2.79Å; P184-A204 HydrophobicContact CB-CB 3.86Å; P184-F207 HydrophobicContact CB-CB 3.84Å; P184-F207 HydrophobicContact CB-CD1 3.97Å; P184-F207 HydrophobicContact CB-CG 4.17Å; P184-I212 HydrophobicContact CB-CD1 3.99Å; P184-I212 HydrophobicContact CG-CD1 4.04Å; P184-V260 HydrophobicContact CG-CG1 3.95Å; P184-H262 HydrophobicContact CG-CB 4.03Å; P184-L265 HydrophobicContact CG-CD1 3.91Å; P184-L265 HydrophobicContact CG-CD2 4.49Å; P184-L265 HydrophobicContact CG-CG 4.27Å
185K98.8Very high97Very high158 Ų15872.7 Ų72.769%0.68737%0.374SS*.EExtended strand (participates in β ladder)trans-78.5114.4162.7-63.6173.8-174.1170.70107.7P183 L205P183-K185 PolarHBondContact O-N 3.11Å; K185-L205 PolarHBondContact N-O 3.35Å; K185-L205 PolarHBondContact O-N 2.81Å
186T98.8Very high97Very high37 Ų3774.6 Ų74.623%0.22738%0.384CS..EExtended strand (participates in β ladder)trans-114.3143-171.451.40000112P184 W203 A204 V260 L269P184-T186 HydrophobicContact CB-CG2 3.97Å; P184-T186 HydrophobicContact CG-CG2 4.17Å; P184-T186 PolarHBondContact O-N 2.79Å; T186-W203 WeakPolarHBondContact CA-O 3.37Å; T186-A204 HydrophobicContact CG2-CB 4.29Å; T186-V260 HydrophobicContact CG2-CB 4.36Å; T186-V260 HydrophobicContact CG2-CG1 4.07Å; T186-V260 HydrophobicContact CG2-CG2 4Å; T186-L269 HydrophobicContact CG2-CD1 4.4Å
187H98.6Very high97.1Very high79 Ų7971.5 Ų71.537%0.36637%0.37SS..EExtended strand (participates in β ladder)trans-159.2159.1172.663.5-75000110.2W203H187-W203 VanDerWaalsContact CE1-CB 3.42Å; H187-W203 WeakPolarHBondContact CE1-CB 3.37Å; H187-W203 AromaticContact CE1-CD1 3.92Å; H187-W203 AromaticContact CE1-CG 3.69Å; H187-W203 PolarHBondContact N-O 2.86Å; H187-W203 AromaticContact NE2-CD1 3.52Å; H187-W203 AromaticContact NE2-CG 3.75Å; H187-W203 PolarHBondContact O-N 3.28Å
188V98.8Very high97.3Very high23 Ų2369.5 Ų69.514%0.13936%0.357CS..EExtended strand (participates in β ladder)trans-110.1133.8175.2-178.80000108.9L200 R201 C202 W216 L271 W273V188-L200 HydrophobicContact CG1-CB 4.43Å; V188-L200 HydrophobicContact CG1-CD2 4.37Å; V188-R201 CarbonylContact C-O 3.59Å; V188-R201 WeakPolarHBondContact CA-O 3.43Å; V188-C202 HydrophobicContact CG2-CB 4.48Å; V188-W216 HydrophobicContact CG1-CH2 3.88Å; V188-W216 HydrophobicContact CG1-CZ2 4.27Å; V188-W216 HydrophobicContact CG2-CH2 4.26Å; V188-L271 HydrophobicContact CG2-CB 3.83Å; V188-W273 HydrophobicContact CG1-CB 3.91Å
189T98.6Very high97.4Very high33 Ų3370.3 Ų70.320%0.20236%0.363CS..EExtended strand (participates in β ladder)trans-111.4146.2174.250.30000109.6H191 L200 R201 W203T189-H191 PolarHBondContact OG1-NE2 2.57Å; T189-L200 WeakPolarHBondContact O-CA 3.42Å; T189-R201 PolarHBondContact N-O 2.68Å; T189-R201 PolarHBondContact O-N 2.88Å; T189-R201 WeakPolarHBondContact OG1-CB 3.4Å; T189-R201 PolarHBondContact OG1-O 3.4Å; T189-R201 VanDerWaalsContact OG1-O 3.12Å; T189-W203 PolarHBondContact OG1-NE1 2.94Å
190H98.3Very high97.5Very high47 Ų4765.1 Ų65.122%0.21834%0.338CS..EExtended strand (participates in β ladder)trans-121127.7-179.3171.2-92.4000109.6A198 T199 L200 E253 W273H190-A198 WeakPolarHBondContact NE2-CB 3.01Å; H190-T199 WeakPolarHBondContact CA-O 3.21Å; H190-L200 HydrophobicContact CB-CD2 4.04Å; H190-E253 IonicContact NE2-OE1 3.92Å; H190-W273 HydrophobicContact CB-CD2 3.88Å; H190-W273 VanDerWaalsContact CB-CE2 3.48Å; H190-W273 HydrophobicContact CB-CG 3.97Å; H190-W273 HydrophobicContact CB-CZ2 4.01Å; H190-W273 VanDerWaalsContact CB-NE1 3.32Å; H190-W273 AromaticContact CG-CE2 3.75Å; H190-W273 AromaticContact CG-CZ2 3.85Å; H190-W273 AromaticContact ND1-CZ2 3.9Å
191H97.5Very high97.6Very high82 Ų8262.2 Ų62.238%0.3833%0.327SS..EExtended strand (participates in β ladder)trans-131.4105.4-178.3-58.2-73.3000109.8T189 I193 A198 T199 R201T189-H191 PolarHBondContact OG1-NE2 2.57Å; H191-I193 PolarHBondContact O-N 3.1Å; H191-A198 CarbonylContact O-C 3.56Å; H191-A198 WeakPolarHBondContact O-CA 3.09Å; H191-T199 PolarHBondContact N-O 2.85Å; H191-T199 PolarHBondContact O-N 3.49Å; H191-R201 PolarHBondContact CD2-NH1 2.89Å; H191-R201 VanDerWaalsContact CD2-NH1 3.33Å; H191-R201 PolarHBondContact NE2-NH1 3.41Å
192P96.6Very high97.7Very high101 Ų10160.8 Ų60.866%0.65632%0.316SS*.EExtended strand (participates in β ladder)trans-57.3132.4173-22.332.4000111.1
193I95.6Very high97.7Very high95 Ų9561.3 Ų61.349%0.48732%0.315SS..  trans-102.7-43174.9-52.3171.9000109.4H191 E197 T199 V247H191-I193 PolarHBondContact O-N 3.1Å; I193-E197 PolarHBondContact N-O 3.08Å; I193-T199 VanDerWaalsContact CD1-OG1 3.31Å; I193-T199 WeakPolarHBondContact CD1-OG1 3.43Å; I193-V247 HydrophobicContact CD1-CG1 3.88Å; I193-V247 HydrophobicContact CD1-CG2 3.96Å
194S95.6Very high97.7Very high51 Ų5158.2 Ų58.236%0.35730%0.295SS..SBendtrans-148.2-178.5178.772.10000110.5H196 E197S194-H196 PolarHBondContact O-N 3.32Å; S194-H196 VanDerWaalsContact O-N 3.15Å; S194-H196 PolarHBondContact OG-N 3.28Å; S194-H196 VanDerWaalsContact OG-N 3.17Å; S194-E197 PolarHBondContact N-O 3.35Å; S194-E197 VanDerWaalsContact N-O 3.1Å; S194-E197 PolarHBondContact OG-N 2.92Å
195D93.3Very high97.7Very high152 Ų15260 Ų6081%0.81330%0.304SS*.SBendtrans-65.5-9.5172.5-65.3-20.4000113.3
196H95.4Very high97.7Very high143 Ų14353.5 Ų53.566%0.66228%0.282SS*.SBendtrans-117.1-17-175.1-54.9-42.1000113.4S194 P249 S250S194-H196 PolarHBondContact O-N 3.32Å; S194-H196 VanDerWaalsContact O-N 3.15Å; S194-H196 PolarHBondContact OG-N 3.28Å; S194-H196 VanDerWaalsContact OG-N 3.17Å; H196-P249 CarbonylContact O-C 3.53Å; H196-P249 VanDerWaalsContact O-CA 3.31Å; H196-P249 WeakPolarHBondContact O-CA 3.03Å; H196-S250 VanDerWaalsContact C-OG 3.24Å; H196-S250 PolarHBondContact O-N 3.17Å; H196-S250 PolarHBondContact O-OG 2.89Å
197E96.6Very high97.7Very high92 Ų9251.8 Ų51.843%0.4327%0.271SS..EExtended strand (participates in β ladder)trans-144.2146.4-169.8-66.5-178.7155.100112.6I193 S194 V247 V248 S250I193-E197 PolarHBondContact N-O 3.08Å; S194-E197 PolarHBondContact N-O 3.35Å; S194-E197 VanDerWaalsContact N-O 3.1Å; S194-E197 PolarHBondContact OG-N 2.92Å; E197-V247 HydrophobicContact CB-CG1 3.97Å; E197-V247 HydrophobicContact CG-CG1 4.21Å; E197-V248 VanDerWaalsContact CA-O 3.3Å; E197-V248 WeakPolarHBondContact CA-O 3.39Å; E197-S250 PolarHBondContact N-OG 3.11Å
198A97.9Very high97.7Very high1 Ų148.1 Ų48.11%0.00825%0.254CS..EExtended strand (participates in β ladder)trans-136.2154.1171.800000111.2H190 H191 V247 V248H190-A198 WeakPolarHBondContact NE2-CB 3.01Å; H191-A198 CarbonylContact O-C 3.56Å; H191-A198 WeakPolarHBondContact O-CA 3.09Å; A198-V247 WeakPolarHBondContact O-CA 3.47Å; A198-V248 PolarHBondContact N-O 3.33Å; A198-V248 PolarHBondContact O-N 2.82Å
199T98.6Very high97.7Very high22 Ų2247.8 Ų47.814%0.13525%0.252CS..EExtended strand (participates in β ladder)trans-89.1125.1167.5-52.40000109.8H190 H191 I193 A245 V246H190-T199 WeakPolarHBondContact CA-O 3.21Å; H191-T199 PolarHBondContact N-O 2.85Å; H191-T199 PolarHBondContact O-N 3.49Å; I193-T199 VanDerWaalsContact CD1-OG1 3.31Å; I193-T199 WeakPolarHBondContact CD1-OG1 3.43Å; T199-A245 HydrophobicContact CG2-CB 3.84Å; T199-V246 WeakPolarHBondContact CA-O 3.19Å
200L98.8Very high97.6Very high0 Ų047.1 Ų47.10%025%0.25CC..EExtended strand (participates in β ladder)trans-95.2122.9160.5-64-176.4000108.9V188 T189 H190 W216 A245 V246 V248 E253 W273V188-L200 HydrophobicContact CG1-CB 4.43Å; V188-L200 HydrophobicContact CG1-CD2 4.37Å; T189-L200 WeakPolarHBondContact O-CA 3.42Å; H190-L200 HydrophobicContact CB-CD2 4.04Å; L200-W216 HydrophobicContact CB-CH2 3.69Å; L200-W216 HydrophobicContact CB-CZ2 3.75Å; L200-W216 HydrophobicContact CB-CZ3 4.46Å; L200-W216 HydrophobicContact CD1-CH2 4.01Å; L200-W216 HydrophobicContact CD1-CZ3 4.17Å; L200-W216 HydrophobicContact CG-CH2 4.49Å; L200-A245 CarbonylContact O-C 3.53Å; L200-A245 WeakPolarHBondContact O-CA 3.42Å; L200-V246 HydrophobicContact CB-CG2 4.21Å; L200-V246 PolarHBondContact N-O 3.45Å; L200-V246 PolarHBondContact O-N 2.93Å; L200-V248 HydrophobicContact CD1-CG1 4Å; L200-V248 HydrophobicContact CD1-CG2 4.07Å; L200-V248 HydrophobicContact CG-CG1 4.15Å; L200-V248 HydrophobicContact CG-CG2 3.85Å; L200-E253 HydrophobicContact CD1-CB 4.18Å; L200-E253 HydrophobicContact CD2-CG 4.37Å; L200-W273 HydrophobicContact CD2-CB 3.85Å; L200-W273 HydrophobicContact CD2-CG 4.13Å
201R98.8Very high97.7Very high52 Ų5251.9 Ų51.920%0.19627%0.273CS..EExtended strand (participates in β ladder)trans-119.7117.3176.6-179.4-177.9-61.7111.70.2110.5V188 T189 H191 W203 W243 A245V188-R201 CarbonylContact C-O 3.59Å; V188-R201 WeakPolarHBondContact CA-O 3.43Å; T189-R201 PolarHBondContact N-O 2.68Å; T189-R201 PolarHBondContact O-N 2.88Å; T189-R201 WeakPolarHBondContact OG1-CB 3.4Å; T189-R201 PolarHBondContact OG1-O 3.4Å; T189-R201 VanDerWaalsContact OG1-O 3.12Å; H191-R201 PolarHBondContact CD2-NH1 2.89Å; H191-R201 VanDerWaalsContact CD2-NH1 3.33Å; H191-R201 PolarHBondContact NE2-NH1 3.41Å; R201-W203 HydrophobicContact CG-CZ2 4.43Å; R201-W243 HydrophobicContact CG-CB 3.97Å; R201-W243 HydrophobicContact CG-CD2 4.15Å; R201-W243 HydrophobicContact CG-CE3 3.96Å; R201-W243 HydrophobicContact CG-CG 4.2Å; R201-A245 HydrophobicContact CB-CB 4.03Å; R201-A245 HydrophobicContact CG-CB 4.18Å
202C98.8Very high97.7Very high0 Ų048.6 Ų48.60%026%0.257CS..EExtended strand (participates in β ladder)trans-90.6123175.2-173.80000109.9V188 W216 W243 A244 C258V188-C202 HydrophobicContact CG2-CB 4.48Å; C202-W216 HydrophobicContact CB-CZ2 3.65Å; C202-W243 CarbonylContact O-C 3.59Å; C202-W243 WeakPolarHBondContact O-CA 3.36Å; C202-W243 VanDerWaalsContact O-CB 3.25Å; C202-W243 WeakPolarHBondContact O-CB 3.38Å; C202-A244 PolarHBondContact N-O 3.22Å; C202-A244 PolarHBondContact O-N 2.91Å; C202-C258 HydrophobicContact CB-CB 3.5Å; C202-C258 VanDerWaalsContact CB-CB 3.5Å; C202-C258 WeakPolarHBondContact CB-SG 3.34Å; C202-C258 WeakPolarHBondContact SG-CB 3.19Å; C202-C258 CovalentContact SG-SG 2.02Å; C202-C258 PolarHBondContact SG-SG 3.48Å
203W98.8Very high97.8Very high46 Ų4646.4 Ų46.417%0.17424%0.243CC..EExtended strand (participates in β ladder)trans-104.5142.2-179.6-71.391.8000111.1T186 H187 T189 R201 L205 W243T186-W203 WeakPolarHBondContact CA-O 3.37Å; H187-W203 VanDerWaalsContact CE1-CB 3.42Å; H187-W203 WeakPolarHBondContact CE1-CB 3.37Å; H187-W203 AromaticContact CE1-CD1 3.92Å; H187-W203 AromaticContact CE1-CG 3.69Å; H187-W203 PolarHBondContact N-O 2.86Å; H187-W203 AromaticContact NE2-CD1 3.52Å; H187-W203 AromaticContact NE2-CG 3.75Å; H187-W203 PolarHBondContact O-N 3.28Å; T189-W203 PolarHBondContact OG1-NE1 2.94Å; R201-W203 HydrophobicContact CG-CZ2 4.43Å; W203-L205 HydrophobicContact CE3-CD2 3.87Å; W203-L205 HydrophobicContact CZ3-CD2 4.38Å; W203-W243 HydrophobicContact CD2-CB 3.95Å; W203-W243 HydrophobicContact CD2-CG 4.5Å; W203-W243 HydrophobicContact CE3-CB 3.86Å; W203-W243 AromaticContact CE3-CD1 3.92Å; W203-W243 HydrophobicContact CE3-CG 4.22Å; W203-W243 HydrophobicContact CG-CB 4.42Å; W203-W243 AromaticContact CH2-CD1 3.56Å; W203-W243 HydrophobicContact CH2-CG 4.22Å; W203-W243 HydrophobicContact CZ2-CG 4.48Å; W203-W243 HydrophobicContact CZ3-CB 4.23Å; W203-W243 AromaticContact CZ3-CD1 3.4Å; W203-W243 HydrophobicContact CZ3-CG 4.09Å
204A98.9Very high98Very high0 Ų042.2 Ų42.20%022%0.221CC..EExtended strand (participates in β ladder)trans-125.4123.1162.200000108.1P184 T186 F207 I212 L214 Q241 K242P184-A204 HydrophobicContact CB-CB 3.86Å; T186-A204 HydrophobicContact CG2-CB 4.29Å; A204-F207 HydrophobicContact CB-CD1 4.08Å; A204-F207 HydrophobicContact CB-CE1 3.86Å; A204-F207 WeakPolarHBondContact O-CE1 3.38Å; A204-I212 HydrophobicContact CB-CD1 3.61Å; A204-L214 HydrophobicContact CB-CD1 3.97Å; A204-L214 HydrophobicContact CB-CD2 4.1Å; A204-L214 HydrophobicContact CB-CG 4.5Å; A204-Q241 WeakPolarHBondContact O-CA 3.43Å; A204-K242 PolarHBondContact N-O 3.02Å; A204-K242 PolarHBondContact O-N 3.45Å; A204-K242 VanDerWaalsContact O-O 3.12Å
205L98.8Very high98.1Very high46 Ų4641.7 Ų41.724%0.24122%0.216CC..EExtended strand (participates in β ladder)trans-130.5148.3-175.1-58.6176.2000111.2K185 W203 F207 Q241K185-L205 PolarHBondContact N-O 3.35Å; K185-L205 PolarHBondContact O-N 2.81Å; W203-L205 HydrophobicContact CE3-CD2 3.87Å; W203-L205 HydrophobicContact CZ3-CD2 4.38Å; L205-F207 VanDerWaalsContact C-N 3.32Å; L205-F207 PolarHBondContact O-N 3.01Å; L205-Q241 HydrophobicContact CD2-CB 3.82Å; L205-Q241 HydrophobicContact CD2-CG 3.58Å
206G98.5Very high98.4Very high22 Ų2234.6 Ų34.623%0.22718%0.177CC..EExtended strand (participates in β ladder)trans71.227.2167.300000113.9T239 F240G206-T239 WeakPolarHBondContact CA-OG1 3.47Å; G206-F240 PolarHBondContact N-O 2.97Å
207F98.8Very high98.5Very high0 Ų029.7 Ų29.70%016%0.155CC..EExtended strand (participates in β ladder)trans-99.1153.2-17960.4-87.3000112.6D182 P184 A204 L205 P209 I212 T232 T239 F240 K242 H262D182-F207 CarbonylContact O-C 3.58Å; D182-F207 WeakPolarHBondContact O-CA 3.31Å; D182-F207 WeakPolarHBondContact O-CB 3.32Å; P184-F207 HydrophobicContact CB-CB 3.84Å; P184-F207 HydrophobicContact CB-CD1 3.97Å; P184-F207 HydrophobicContact CB-CG 4.17Å; A204-F207 HydrophobicContact CB-CD1 4.08Å; A204-F207 HydrophobicContact CB-CE1 3.86Å; A204-F207 WeakPolarHBondContact O-CE1 3.38Å; L205-F207 VanDerWaalsContact C-N 3.32Å; L205-F207 PolarHBondContact O-N 3.01Å; F207-P209 VanDerWaalsContact CD2-O 3.3Å; F207-P209 WeakPolarHBondContact CD2-O 3.14Å; F207-I212 HydrophobicContact CD1-CD1 3.88Å; F207-I212 HydrophobicContact CD2-CB 4.23Å; F207-I212 HydrophobicContact CD2-CD1 3.93Å; F207-I212 HydrophobicContact CD2-CG2 4.5Å; F207-I212 HydrophobicContact CE1-CD1 3.82Å; F207-I212 HydrophobicContact CE1-CG2 4.49Å; F207-I212 HydrophobicContact CE2-CB 3.74Å; F207-I212 HydrophobicContact CE2-CD1 3.9Å; F207-I212 HydrophobicContact CE2-CG1 4.4Å; F207-I212 HydrophobicContact CE2-CG2 3.57Å; F207-I212 HydrophobicContact CG-CD1 3.95Å; F207-I212 HydrophobicContact CZ-CB 4.17Å; F207-I212 HydrophobicContact CZ-CD1 3.86Å; F207-I212 HydrophobicContact CZ-CG2 3.58Å; F207-T232 HydrophobicContact CE2-CG2 4.09Å; F207-T232 HydrophobicContact CZ-CG2 3.9Å; F207-T239 CarbonylContact O-C 3.59Å; F207-T239 WeakPolarHBondContact O-CA 3.37Å; F207-F240 VanDerWaalsContact CD1-O 3.28Å; F207-F240 WeakPolarHBondContact CD1-O 3.36Å; F207-F240 HydrophobicContact CD2-CB 3.95Å; F207-F240 HydrophobicContact CE1-CB 4.19Å; F207-F240 VanDerWaalsContact CE1-O 3.3Å; F207-F240 WeakPolarHBondContact CE1-O 3.24Å; F207-F240 HydrophobicContact CE2-CB 3.48Å; F207-F240 VanDerWaalsContact CE2-CB 3.48Å; F207-F240 HydrophobicContact CE2-CG 4.46Å; F207-F240 HydrophobicContact CG-CB 4.46Å; F207-F240 HydrophobicContact CZ-CB 3.6Å; F207-F240 PolarHBondContact N-O 2.88Å; F207-F240 PolarHBondContact O-N 3.37Å; F207-K242 HydrophobicContact CE1-CB 4.37Å; F207-K242 HydrophobicContact CZ-CB 4.11Å; F207-H262 AromaticContact CD2-CD2 3.82Å; F207-H262 AromaticContact CD2-NE2 3.78Å
208Y98.6Very high98.6Very high3 Ų328.7 Ų28.71%0.01215%0.147CC..BIsolated β-bridgetrans-148.7137.4171.6177.8-82.4000108.2D29 T30 R180 A181 D182 R238 F240 H262D29-Y208 HydrophobicContact CB-CE2 3.81Å; T30-Y208 WeakPolarHBondContact OG1-CE2 3.48Å; T30-Y208 PolarHBondContact OG1-OH 3.02Å; R180-Y208 WeakPolarHBondContact O-CD1 3.45Å; A181-Y208 CarbonylContact C-O 3.54Å; A181-Y208 VanDerWaalsContact CA-O 3.29Å; A181-Y208 WeakPolarHBondContact CA-O 3.19Å; D182-Y208 PolarHBondContact N-O 3.35Å; D182-Y208 PolarHBondContact O-N 3.3Å; Y208-R238 HydrophobicContact CD2-CG 3.85Å; Y208-R238 HydrophobicContact CE2-CG 4.03Å; Y208-R238 VanDerWaalsContact CZ-NH2 3.29Å; Y208-F240 HydrophobicContact CD2-CE2 4.08Å; Y208-H262 PolarHBondContact O-CE1 3.28Å; Y208-H262 PolarHBondContact O-NE2 3.28Å
209P98.4Very high98.6Very high15 Ų1533.4 Ų33.410%0.09717%0.172CC..SBendcis-71.2-177.30.129.9-37000113.6D29 F207 E211 H262 E263D29-P209 WeakPolarHBondContact OD2-CB 3.49Å; F207-P209 VanDerWaalsContact CD2-O 3.3Å; F207-P209 WeakPolarHBondContact CD2-O 3.14Å; P209-E211 VanDerWaalsContact C-N 3.31Å; P209-E211 PolarHBondContact O-N 3.22Å; P209-H262 PolarHBondContact O-NE2 3.41Å; P209-E263 WeakPolarHBondContact CD-OE1 3.48Å; P209-E263 VanDerWaalsContact CG-CD 3.44Å; P209-E263 HydrophobicContact CG-CG 3.82Å; P209-E263 WeakPolarHBondContact CG-OE1 3.47Å
210A98.4Very high98.3Very high19 Ų1934.7 Ų34.716%0.15719%0.19CC..SBendtrans-70.9-23.5-176.300000113.9D29 I212 T232 F240D29-A210 WeakPolarHBondContact OD2-CB 3.4Å; D29-A210 PolarHBondContact OD2-N 2.97Å; A210-I212 PolarHBondContact O-N 3.46Å; A210-T232 HydrophobicContact CB-CG2 4.33Å; A210-F240 HydrophobicContact CB-CD1 3.77Å; A210-F240 HydrophobicContact CB-CD2 3.76Å; A210-F240 HydrophobicContact CB-CE1 3.69Å; A210-F240 HydrophobicContact CB-CE2 3.7Å; A210-F240 HydrophobicContact CB-CG 3.82Å; A210-F240 HydrophobicContact CB-CZ 3.68Å
211E98.4Very high98.3Very high148 Ų14841.6 Ų41.669%0.69222%0.222SC*.  trans-66.4118.4-178.8-17360.3-152.500110.6P209 H262P209-E211 VanDerWaalsContact C-N 3.31Å; P209-E211 PolarHBondContact O-N 3.22Å; E211-H262 PolarHBondContact O-CD2 3.02Å; E211-H262 VanDerWaalsContact O-CD2 3.3Å
212I98.7Very high98.2Very high12 Ų1243.7 Ų43.76%0.06224%0.237CC..  trans-154.8144-178.4-162.8171.8000110P184 A204 F207 A210 L214 K242 V260 Q261 H262P184-I212 HydrophobicContact CB-CD1 3.99Å; P184-I212 HydrophobicContact CG-CD1 4.04Å; A204-I212 HydrophobicContact CB-CD1 3.61Å; F207-I212 HydrophobicContact CD1-CD1 3.88Å; F207-I212 HydrophobicContact CD2-CB 4.23Å; F207-I212 HydrophobicContact CD2-CD1 3.93Å; F207-I212 HydrophobicContact CD2-CG2 4.5Å; F207-I212 HydrophobicContact CE1-CD1 3.82Å; F207-I212 HydrophobicContact CE1-CG2 4.49Å; F207-I212 HydrophobicContact CE2-CB 3.74Å; F207-I212 HydrophobicContact CE2-CD1 3.9Å; F207-I212 HydrophobicContact CE2-CG1 4.4Å; F207-I212 HydrophobicContact CE2-CG2 3.57Å; F207-I212 HydrophobicContact CG-CD1 3.95Å; F207-I212 HydrophobicContact CZ-CB 4.17Å; F207-I212 HydrophobicContact CZ-CD1 3.86Å; F207-I212 HydrophobicContact CZ-CG2 3.58Å; A210-I212 PolarHBondContact O-N 3.46Å; I212-L214 HydrophobicContact CB-CD1 4.43Å; I212-L214 HydrophobicContact CD1-CD1 3.62Å; I212-L214 HydrophobicContact CG1-CD1 3.62Å; I212-L214 HydrophobicContact CG2-CD1 4.04Å; I212-K242 HydrophobicContact CG2-CB 4.3Å; I212-K242 HydrophobicContact CG2-CD 3.62Å; I212-V260 HydrophobicContact CD1-CG1 4.08Å; I212-V260 HydrophobicContact CG1-CG1 4.35Å; I212-Q261 VanDerWaalsContact CG1-O 3.27Å; I212-Q261 WeakPolarHBondContact CG1-O 3.18Å; I212-H262 HydrophobicContact CD1-CB 4.42Å; I212-H262 HydrophobicContact CG1-CB 4.16Å
213T98.6Very high98.1Very high56 Ų5645 Ų4534%0.34424%0.243SC..EExtended strand (participates in β ladder)trans-114.2122.7174.1-550000109.6T215 V260 Q261T213-T215 HydrophobicContact CG2-CG2 4.03Å; T213-V260 WeakPolarHBondContact O-CA 3.34Å; T213-Q261 PolarHBondContact N-O 3.1Å; T213-Q261 PolarHBondContact O-N 3.1Å
214L98.6Very high97.9Very high6 Ų647.8 Ų47.83%0.03127%0.265CS..EExtended strand (participates in β ladder)trans-119121.2171.4-84.963.8000108.1A204 I212 L229 K242 A244 H259 V260A204-L214 HydrophobicContact CB-CD1 3.97Å; A204-L214 HydrophobicContact CB-CD2 4.1Å; A204-L214 HydrophobicContact CB-CG 4.5Å; I212-L214 HydrophobicContact CB-CD1 4.43Å; I212-L214 HydrophobicContact CD1-CD1 3.62Å; I212-L214 HydrophobicContact CG1-CD1 3.62Å; I212-L214 HydrophobicContact CG2-CD1 4.04Å; L214-L229 HydrophobicContact CB-CD1 4.29Å; L214-K242 HydrophobicContact CD1-CD 4.24Å; L214-K242 HydrophobicContact CD2-CB 4.32Å; L214-K242 HydrophobicContact CD2-CG 4.4Å; L214-A244 HydrophobicContact CB-CB 4Å; L214-A244 HydrophobicContact CD2-CB 4.34Å; L214-H259 WeakPolarHBondContact CA-O 3.42Å; L214-V260 HydrophobicContact CD1-CG1 4.18Å; L214-V260 HydrophobicContact CG-CG2 4.35Å
215T98.6Very high97.7Very high41 Ų4156.9 Ų56.925%0.25231%0.308SS..EExtended strand (participates in β ladder)trans-131.9147.9175.7570000111.1T213 C258 H259T213-T215 HydrophobicContact CG2-CG2 4.03Å; T215-C258 CarbonylContact O-C 3.59Å; T215-C258 WeakPolarHBondContact O-CA 3.42Å; T215-H259 PolarHBondContact N-O 3Å; T215-H259 PolarHBondContact O-N 2.85Å
216W98.7Very high97.5Very high2 Ų260 Ų601%0.00833%0.325CS..EExtended strand (participates in β ladder)trans-102137.7168.2-82.6104.7000109.9V188 L200 C202 Q223 A244 V246 T257 C258V188-W216 HydrophobicContact CG1-CH2 3.88Å; V188-W216 HydrophobicContact CG1-CZ2 4.27Å; V188-W216 HydrophobicContact CG2-CH2 4.26Å; L200-W216 HydrophobicContact CB-CH2 3.69Å; L200-W216 HydrophobicContact CB-CZ2 3.75Å; L200-W216 HydrophobicContact CB-CZ3 4.46Å; L200-W216 HydrophobicContact CD1-CH2 4.01Å; L200-W216 HydrophobicContact CD1-CZ3 4.17Å; L200-W216 HydrophobicContact CG-CH2 4.49Å; C202-W216 HydrophobicContact CB-CZ2 3.65Å; W216-Q223 HydrophobicContact CB-CB 4.32Å; W216-Q223 PolarHBondContact O-N 2.93Å; W216-A244 PolarHBondContact NE1-O 3.07Å; W216-V246 HydrophobicContact CB-CG1 3.69Å; W216-V246 HydrophobicContact CB-CG2 4.36Å; W216-V246 HydrophobicContact CD2-CG1 4.46Å; W216-V246 HydrophobicContact CD2-CG2 3.68Å; W216-V246 HydrophobicContact CE3-CG2 4.1Å; W216-V246 HydrophobicContact CG-CB 4.4Å; W216-V246 HydrophobicContact CG-CG1 3.69Å; W216-V246 HydrophobicContact CG-CG2 3.8Å; W216-V246 HydrophobicContact CZ2-CG2 4.44Å; W216-T257 WeakPolarHBondContact CA-O 3.35Å; W216-C258 HydrophobicContact CD2-CB 4.15Å; W216-C258 HydrophobicContact CE3-CB 4.12Å; W216-C258 HydrophobicContact CH2-CB 3.98Å; W216-C258 HydrophobicContact CZ2-CB 4.02Å; W216-C258 HydrophobicContact CZ3-CB 4.03Å
217Q98.6Very high97.5Very high41 Ų4160.2 Ų60.219%0.19232%0.322CS..EExtended strand (participates in β ladder)trans-119.7144.8170.4-69.6-173.7-10.800110.2E221 D222 Y256 T257 H259Q217-E221 CarbonylContact C-O 3.53Å; Q217-E221 WeakPolarHBondContact CA-O 3.48Å; Q217-D222 WeakPolarHBondContact CG-OD1 3.12Å; Q217-D222 PolarHBondContact NE2-OD1 3.27Å; Q217-Y256 CarbonylContact O-C 3.53Å; Q217-Y256 VanDerWaalsContact O-CA 3.23Å; Q217-Y256 WeakPolarHBondContact O-CA 3.44Å; Q217-T257 PolarHBondContact N-O 3.11Å; Q217-T257 PolarHBondContact O-N 3.01Å; Q217-H259 PolarHBondContact OE1-CE1 2.81Å; Q217-H259 PolarHBondContact OE1-NE2 2.61Å
218R98.2Very high97.5Very high71 Ų7165.7 Ų65.727%0.26835%0.347SS..EExtended strand (participates in β ladder)trans-116.3119.8167.7-175.4-171.4-176.4177.3-2.5108G220 E221 Q223 E252 R255 Y256R218-G220 PolarHBondContact O-N 3.22Å; R218-E221 PolarHBondContact N-O 2.91Å; R218-E221 PolarHBondContact O-N 2.94Å; R218-Q223 HydrophobicContact CB-CG 4Å; R218-E252 IonicContact CZ-OE2 3.47Å; R218-E252 IonicContact NE-OE2 3.45Å; R218-E252 IonicContact NH2-OE1 3.78Å; R218-E252 IonicContact NH2-OE2 2.72Å; R218-E252 PolarHBondContact NH2-OE2 2.74Å; R218-R255 WeakPolarHBondContact CA-O 3.27Å; R218-R255 HydrophobicContact CG-CB 4.4Å; R218-Y256 HydrophobicContact CB-CD1 4.01Å; R218-Y256 HydrophobicContact CB-CE1 3.76Å; R218-Y256 WeakPolarHBondContact CD-OH 3.45Å; R218-Y256 HydrophobicContact CG-CD1 4.36Å; R218-Y256 HydrophobicContact CG-CE1 3.92Å; R218-Y256 HydrophobicContact CG-CE2 4.1Å; R218-Y256 PolarHBondContact NE-OH 2.86Å
219D97.1Very high97.4Very high100 Ų10069.8 Ų69.854%0.53537%0.369SS..THydrogen-bonded Turntrans51.328.6-175.2-52.2-49.2000114.1R255D219-R255 PolarHBondContact N-O 3.29Å; D219-R255 IonicContact OD1-NE 3.46Å; D219-R255 PolarHBondContact OD1-NE 3.14Å; D219-R255 IonicContact OD2-CZ 3.5Å; D219-R255 IonicContact OD2-NE 3.65Å; D219-R255 PolarHBondContact OD2-NE 3.45Å; D219-R255 IonicContact OD2-NH2 3.82Å; D219-R255 PolarHBondContact OD2-NH2 3.36Å
220G94.1Very high97.4Very high48 Ų4870.7 Ų70.750%0.49537%0.374SS..THydrogen-bonded Turntrans91.4-1.8-177.700000115.6R218R218-G220 PolarHBondContact O-N 3.22Å
221E97.5Very high97.4Very high146 Ų14678 Ų7868%0.68241%0.405SS*.EExtended strand (participates in β ladder)trans-98.9129.1177.8-62.7-170.617100112.2Q217 R218 Q223Q217-E221 CarbonylContact C-O 3.53Å; Q217-E221 WeakPolarHBondContact CA-O 3.48Å; R218-E221 PolarHBondContact N-O 2.91Å; R218-E221 PolarHBondContact O-N 2.94Å; E221-Q223 PolarHBondContact O-NE2 2.86Å
222D97.4Very high97.4Very high95 Ų9573.1 Ų73.151%0.50839%0.385SS..EExtended strand (participates in β ladder)trans-62.3132.4-178.9-71.4-18.6000112.4Q217Q217-D222 WeakPolarHBondContact CG-OD1 3.12Å; Q217-D222 PolarHBondContact NE2-OD1 3.27Å
223Q97.3Very high97.4Very high28 Ų2877.5 Ų77.513%0.13140%0.401CS..  trans-101.440-177.3-58.1-60.1-70.800112.3W216 R218 E221 Q225 D226 T227 V246 Y256W216-Q223 HydrophobicContact CB-CB 4.32Å; W216-Q223 PolarHBondContact O-N 2.93Å; R218-Q223 HydrophobicContact CB-CG 4Å; E221-Q223 PolarHBondContact O-NE2 2.86Å; Q223-Q225 VanDerWaalsContact C-N 3.29Å; Q223-Q225 PolarHBondContact O-N 2.86Å; Q223-D226 PolarHBondContact O-N 2.93Å; Q223-D226 VanDerWaalsContact O-N 3.15Å; Q223-T227 WeakPolarHBondContact O-CB 3.47Å; Q223-T227 PolarHBondContact O-N 3.1Å; Q223-T227 PolarHBondContact O-OG1 3.27Å; Q223-V246 HydrophobicContact CB-CG1 4.35Å; Q223-Y256 HydrophobicContact CG-CE1 4.43Å
224T94.4Very high97.4Very high105 Ų10579.6 Ų79.664%0.64442%0.415SS*.THydrogen-bonded Turntrans-58.9-35.1-169.6-53.60000114
225Q94.9Very high97.4Very high191 Ų19181.1 Ų81.189%0.89343%0.429SS*.THydrogen-bonded Turntrans-76.6-30.2-179.9-67.1-172.6-9.300112.9Q223Q223-Q225 VanDerWaalsContact C-N 3.29Å; Q223-Q225 PolarHBondContact O-N 2.86Å
226D94.3Very high97.2Very high112 Ų11282.9 Ų82.960%0.59946%0.456SS*.THydrogen-bonded Turntrans-97.4-1.3-176.2-55.2-60.8000112.6Q223Q223-D226 PolarHBondContact O-N 2.93Å; Q223-D226 VanDerWaalsContact O-N 3.15Å
227T97.6Very high97.1Very high25 Ų2588 Ų8815%0.15348%0.483CS..  trans-90.9119179.3-62.30000110.8Q223 L229 A244 A245 V246Q223-T227 WeakPolarHBondContact O-CB 3.47Å; Q223-T227 PolarHBondContact O-N 3.1Å; Q223-T227 PolarHBondContact O-OG1 3.27Å; T227-L229 HydrophobicContact CG2-CB 4.4Å; T227-L229 PolarHBondContact O-N 2.85Å; T227-A244 HydrophobicContact CG2-CB 3.89Å; T227-A245 CarbonylContact C-O 3.6Å; T227-A245 WeakPolarHBondContact CA-O 3.35Å; T227-V246 WeakPolarHBondContact OG1-CG1 3.42Å
228E98.2Very high97Very high115 Ų11589 Ų8954%0.53749%0.485SS..EExtended strand (participates in β ladder)trans-75.5111.7162.8-172.8-174.7-170.800108.9W243 A244 A245E228-W243 HydrophobicContact CB-CZ3 4.16Å; E228-W243 HydrophobicContact CG-CH2 3.85Å; E228-W243 HydrophobicContact CG-CZ3 3.8Å; E228-W243 WeakPolarHBondContact OE1-CH2 3.39Å; E228-W243 WeakPolarHBondContact OE2-CH2 3.36Å; E228-A244 CarbonylContact O-C 3.54Å; E228-A244 WeakPolarHBondContact O-CA 3.34Å; E228-A245 HydrophobicContact CB-CB 4.45Å; E228-A245 PolarHBondContact N-O 2.65Å; E228-A245 PolarHBondContact O-N 3.16Å
229L98.1Very high97Very high90 Ų9086.4 Ų86.447%0.47148%0.477SS..EExtended strand (participates in β ladder)trans-118.8116.9-178.8-172.168.9000110.3L214 T227 K242 A244L214-L229 HydrophobicContact CB-CD1 4.29Å; T227-L229 HydrophobicContact CG2-CB 4.4Å; T227-L229 PolarHBondContact O-N 2.85Å; L229-K242 HydrophobicContact CD1-CD 4.48Å; L229-A244 HydrophobicContact CD1-CB 3.61Å
230V98.1Very high97.1Very high34 Ų3482.9 Ų82.921%0.20646%0.457CS..PPolyproline II helixtrans-80.4153.9175.6-65.70000112.2K242 W243V230-K242 HydrophobicContact CG2-CG 4.44Å; V230-K242 WeakPolarHBondContact O-CE 3.24Å; V230-K242 PolarHBondContact O-NZ 3.3Å; V230-W243 HydrophobicContact CB-CZ2 4.4Å; V230-W243 HydrophobicContact CG1-CD2 3.97Å; V230-W243 HydrophobicContact CG1-CE3 4.35Å; V230-W243 HydrophobicContact CG1-CH2 3.62Å; V230-W243 HydrophobicContact CG1-CZ2 3.15Å; V230-W243 HydrophobicContact CG1-CZ3 4.17Å; V230-W243 HydrophobicContact CG2-CD2 3.81Å; V230-W243 HydrophobicContact CG2-CG 3.77Å; V230-W243 HydrophobicContact CG2-CZ2 4.45Å; V230-W243 WeakPolarHBondContact CG2-O 3.44Å; V230-W243 PolarHBondContact N-O 3.26Å
231E98.1Very high97.3Very high173 Ų17383.3 Ų83.381%0.80845%0.446SS*.PPolyproline II helixtrans-56.1146.3166.3-68.3-173.6173.400111R233E231-R233 PolarHBondContact O-N 3.32Å
232T98.6Very high97.4Very high45 Ų4577.3 Ų77.328%0.27642%0.418SS..PPolyproline II helixtrans-66.6128.7172.9-57.20000108.4F207 A210 F240 K242F207-T232 HydrophobicContact CE2-CG2 4.09Å; F207-T232 HydrophobicContact CZ-CG2 3.9Å; A210-T232 HydrophobicContact CB-CG2 4.33Å; T232-F240 HydrophobicContact CG2-CB 3.8Å; T232-F240 HydrophobicContact CG2-CD1 3.92Å; T232-F240 HydrophobicContact CG2-CG 4.13Å; T232-K242 WeakPolarHBondContact OG1-CD 3.44Å; T232-K242 PolarHBondContact OG1-NZ 3.26Å
233R98.5Very high97.5Very high104 Ų10474 Ų7439%0.39240%0.398SS..EExtended strand (participates in β ladder)trans-124144.6-173.464.3-173.3-177.2-165.93112.1E231 F240 Q241E231-R233 PolarHBondContact O-N 3.32Å; R233-F240 CarbonylContact O-C 3.51Å; R233-F240 WeakPolarHBondContact O-CA 3.3Å; R233-Q241 HydrophobicContact CG-CB 4.19Å; R233-Q241 WeakPolarHBondContact CG-O 3.22Å; R233-Q241 PolarHBondContact N-O 3.45Å; R233-Q241 PolarHBondContact O-N 2.85Å
234P98.3Very high97.5Very high99 Ų9972.7 Ų72.764%0.64339%0.392SS*.EExtended strand (participates in β ladder)trans-72.1141.117830.2-34.8000111.2F240P234-F240 HydrophobicContact CB-CE1 4.32Å
235A97.9Very high97.7Very high39 Ų3967.8 Ų67.832%0.32236%0.362SS..  trans-85-16.2173.800000113.2D237 T239 Q241A235-D237 WeakPolarHBondContact CB-OD1 3.42Å; A235-T239 WeakPolarHBondContact CB-O 3.36Å; A235-T239 WeakPolarHBondContact CB-OG1 3.05Å; A235-T239 PolarHBondContact N-O 3.1Å; A235-Q241 HydrophobicContact CB-CG 4.19Å
236G96.4Very high97.9Very high78 Ų7858.9 Ų58.980%0.80432%0.321SS*.SBendtrans93.9-4.4-178.200000114.7
237D96.4Very high98.1Very high108 Ų10857.2 Ų57.258%0.57831%0.314SS*.SBendtrans-116.530.2-179.265.2-1.6000112.2A235 T239A235-D237 WeakPolarHBondContact CB-OD1 3.42Å; D237-T239 PolarHBondContact O-N 3.5Å; D237-T239 WeakPolarHBondContact OD1-CB 2.95Å; D237-T239 PolarHBondContact OD1-N 3.17Å; D237-T239 VanDerWaalsContact OD1-N 3.08Å; D237-T239 PolarHBondContact OD1-OG1 2.87Å
238R95.9Very high98.1Very high62 Ų6256 Ų5623%0.23431%0.307CS..SBendtrans75.7-21.2-169.3-175.5-177.5173.8-131.9-12.1115.1T30 T177 Y208T30-R238 PolarHBondContact OG1-NE 3.2Å; T177-R238 VanDerWaalsContact CB-NH1 3.28Å; T177-R238 PolarHBondContact O-NH1 3.43Å; T177-R238 PolarHBondContact O-NH2 3.25Å; Y208-R238 HydrophobicContact CD2-CG 3.85Å; Y208-R238 HydrophobicContact CE2-CG 4.03Å; Y208-R238 VanDerWaalsContact CZ-NH2 3.29Å
239T98.4Very high98.1Very high17 Ų1752.6 Ų52.610%0.10430%0.295CS..  trans-86169.1-178.275.50000113G206 F207 A235 D237G206-T239 WeakPolarHBondContact CA-OG1 3.47Å; F207-T239 CarbonylContact O-C 3.59Å; F207-T239 WeakPolarHBondContact O-CA 3.37Å; A235-T239 WeakPolarHBondContact CB-O 3.36Å; A235-T239 WeakPolarHBondContact CB-OG1 3.05Å; A235-T239 PolarHBondContact N-O 3.1Å; D237-T239 PolarHBondContact O-N 3.5Å; D237-T239 WeakPolarHBondContact OD1-CB 2.95Å; D237-T239 PolarHBondContact OD1-N 3.17Å; D237-T239 VanDerWaalsContact OD1-N 3.08Å; D237-T239 PolarHBondContact OD1-OG1 2.87Å
240F98.8Very high98Very high27 Ų2751.1 Ų51.112%0.11829%0.292CS..EExtended strand (participates in β ladder)trans-119163-179.9-64.6-87.2000112D29 G206 F207 Y208 A210 T232 R233 P234D29-F240 HydrophobicContact CB-CE2 3.79Å; D29-F240 HydrophobicContact CB-CZ 3.77Å; G206-F240 PolarHBondContact N-O 2.97Å; F207-F240 VanDerWaalsContact CD1-O 3.28Å; F207-F240 WeakPolarHBondContact CD1-O 3.36Å; F207-F240 HydrophobicContact CD2-CB 3.95Å; F207-F240 HydrophobicContact CE1-CB 4.19Å; F207-F240 VanDerWaalsContact CE1-O 3.3Å; F207-F240 WeakPolarHBondContact CE1-O 3.24Å; F207-F240 HydrophobicContact CE2-CB 3.48Å; F207-F240 VanDerWaalsContact CE2-CB 3.48Å; F207-F240 HydrophobicContact CE2-CG 4.46Å; F207-F240 HydrophobicContact CG-CB 4.46Å; F207-F240 HydrophobicContact CZ-CB 3.6Å; F207-F240 PolarHBondContact N-O 2.88Å; F207-F240 PolarHBondContact O-N 3.37Å; Y208-F240 HydrophobicContact CD2-CE2 4.08Å; A210-F240 HydrophobicContact CB-CD1 3.77Å; A210-F240 HydrophobicContact CB-CD2 3.76Å; A210-F240 HydrophobicContact CB-CE1 3.69Å; A210-F240 HydrophobicContact CB-CE2 3.7Å; A210-F240 HydrophobicContact CB-CG 3.82Å; A210-F240 HydrophobicContact CB-CZ 3.68Å; T232-F240 HydrophobicContact CG2-CB 3.8Å; T232-F240 HydrophobicContact CG2-CD1 3.92Å; T232-F240 HydrophobicContact CG2-CG 4.13Å; R233-F240 CarbonylContact O-C 3.51Å; R233-F240 WeakPolarHBondContact O-CA 3.3Å; P234-F240 HydrophobicContact CB-CE1 4.32Å
241Q98.8Very high97.9Very high56 Ų5652.7 Ų52.726%0.26232%0.316SS..EExtended strand (participates in β ladder)trans-137145.5175.5-57.7-178.48.600109.8A204 L205 R233 A235A204-Q241 WeakPolarHBondContact O-CA 3.43Å; L205-Q241 HydrophobicContact CD2-CB 3.82Å; L205-Q241 HydrophobicContact CD2-CG 3.58Å; R233-Q241 HydrophobicContact CG-CB 4.19Å; R233-Q241 WeakPolarHBondContact CG-O 3.22Å; R233-Q241 PolarHBondContact N-O 3.45Å; R233-Q241 PolarHBondContact O-N 2.85Å; A235-Q241 HydrophobicContact CB-CG 4.19Å
242K98.8Very high97.9Very high21 Ų2146.9 Ų46.99%0.09129%0.288CS..EExtended strand (participates in β ladder)trans-151.4153.6174-161.7-177.7-172.669.10109.2A204 F207 I212 L214 L229 V230 T232A204-K242 PolarHBondContact N-O 3.02Å; A204-K242 PolarHBondContact O-N 3.45Å; A204-K242 VanDerWaalsContact O-O 3.12Å; F207-K242 HydrophobicContact CE1-CB 4.37Å; F207-K242 HydrophobicContact CZ-CB 4.11Å; I212-K242 HydrophobicContact CG2-CB 4.3Å; I212-K242 HydrophobicContact CG2-CD 3.62Å; L214-K242 HydrophobicContact CD1-CD 4.24Å; L214-K242 HydrophobicContact CD2-CB 4.32Å; L214-K242 HydrophobicContact CD2-CG 4.4Å; L229-K242 HydrophobicContact CD1-CD 4.48Å; V230-K242 HydrophobicContact CG2-CG 4.44Å; V230-K242 WeakPolarHBondContact O-CE 3.24Å; V230-K242 PolarHBondContact O-NZ 3.3Å; T232-K242 WeakPolarHBondContact OG1-CD 3.44Å; T232-K242 PolarHBondContact OG1-NZ 3.26Å
243W98.8Very high97.8Very high25 Ų2545.8 Ų45.810%0.09528%0.28CS..EExtended strand (participates in β ladder)trans-142.3155.4167.659.5-98.7000111.5R201 C202 W203 E228 V230 A245R201-W243 HydrophobicContact CG-CB 3.97Å; R201-W243 HydrophobicContact CG-CD2 4.15Å; R201-W243 HydrophobicContact CG-CE3 3.96Å; R201-W243 HydrophobicContact CG-CG 4.2Å; C202-W243 CarbonylContact O-C 3.59Å; C202-W243 WeakPolarHBondContact O-CA 3.36Å; C202-W243 VanDerWaalsContact O-CB 3.25Å; C202-W243 WeakPolarHBondContact O-CB 3.38Å; W203-W243 HydrophobicContact CD2-CB 3.95Å; W203-W243 HydrophobicContact CD2-CG 4.5Å; W203-W243 HydrophobicContact CE3-CB 3.86Å; W203-W243 AromaticContact CE3-CD1 3.92Å; W203-W243 HydrophobicContact CE3-CG 4.22Å; W203-W243 HydrophobicContact CG-CB 4.42Å; W203-W243 AromaticContact CH2-CD1 3.56Å; W203-W243 HydrophobicContact CH2-CG 4.22Å; W203-W243 HydrophobicContact CZ2-CG 4.48Å; W203-W243 HydrophobicContact CZ3-CB 4.23Å; W203-W243 AromaticContact CZ3-CD1 3.4Å; W203-W243 HydrophobicContact CZ3-CG 4.09Å; E228-W243 HydrophobicContact CB-CZ3 4.16Å; E228-W243 HydrophobicContact CG-CH2 3.85Å; E228-W243 HydrophobicContact CG-CZ3 3.8Å; E228-W243 WeakPolarHBondContact OE1-CH2 3.39Å; E228-W243 WeakPolarHBondContact OE2-CH2 3.36Å; V230-W243 HydrophobicContact CB-CZ2 4.4Å; V230-W243 HydrophobicContact CG1-CD2 3.97Å; V230-W243 HydrophobicContact CG1-CE3 4.35Å; V230-W243 HydrophobicContact CG1-CH2 3.62Å; V230-W243 HydrophobicContact CG1-CZ2 3.15Å; V230-W243 HydrophobicContact CG1-CZ3 4.17Å; V230-W243 HydrophobicContact CG2-CD2 3.81Å; V230-W243 HydrophobicContact CG2-CG 3.77Å; V230-W243 HydrophobicContact CG2-CZ2 4.45Å; V230-W243 WeakPolarHBondContact CG2-O 3.44Å; V230-W243 PolarHBondContact N-O 3.26Å; W243-A245 HydrophobicContact CE3-CB 3.91Å; W243-A245 HydrophobicContact CZ3-CB 3.65Å
244A98.7Very high97.8Very high0 Ų046 Ų460%029%0.286CS..EExtended strand (participates in β ladder)trans-128.3132.9173.700000108.3C202 L214 W216 T227 E228 L229C202-A244 PolarHBondContact N-O 3.22Å; C202-A244 PolarHBondContact O-N 2.91Å; L214-A244 HydrophobicContact CB-CB 4Å; L214-A244 HydrophobicContact CD2-CB 4.34Å; W216-A244 PolarHBondContact NE1-O 3.07Å; T227-A244 HydrophobicContact CG2-CB 3.89Å; E228-A244 CarbonylContact O-C 3.54Å; E228-A244 WeakPolarHBondContact O-CA 3.34Å; L229-A244 HydrophobicContact CD1-CB 3.61Å
245A98.7Very high97.8Very high2 Ų245.9 Ų45.92%0.01727%0.272CS..EExtended strand (participates in β ladder)trans-128146.1-179.300000112.3T199 L200 R201 T227 E228 W243T199-A245 HydrophobicContact CG2-CB 3.84Å; L200-A245 CarbonylContact O-C 3.53Å; L200-A245 WeakPolarHBondContact O-CA 3.42Å; R201-A245 HydrophobicContact CB-CB 4.03Å; R201-A245 HydrophobicContact CG-CB 4.18Å; T227-A245 CarbonylContact C-O 3.6Å; T227-A245 WeakPolarHBondContact CA-O 3.35Å; E228-A245 HydrophobicContact CB-CB 4.45Å; E228-A245 PolarHBondContact N-O 2.65Å; E228-A245 PolarHBondContact O-N 3.16Å; W243-A245 HydrophobicContact CE3-CB 3.91Å; W243-A245 HydrophobicContact CZ3-CB 3.65Å
246V98.5Very high97.8Very high4 Ų444.4 Ų44.42%0.02426%0.259CS..EExtended strand (participates in β ladder)trans-131.5145.7173-72.60000109.2T199 L200 W216 Q223 T227 V248 Y256T199-V246 WeakPolarHBondContact CA-O 3.19Å; L200-V246 HydrophobicContact CB-CG2 4.21Å; L200-V246 PolarHBondContact N-O 3.45Å; L200-V246 PolarHBondContact O-N 2.93Å; W216-V246 HydrophobicContact CB-CG1 3.69Å; W216-V246 HydrophobicContact CB-CG2 4.36Å; W216-V246 HydrophobicContact CD2-CG1 4.46Å; W216-V246 HydrophobicContact CD2-CG2 3.68Å; W216-V246 HydrophobicContact CE3-CG2 4.1Å; W216-V246 HydrophobicContact CG-CB 4.4Å; W216-V246 HydrophobicContact CG-CG1 3.69Å; W216-V246 HydrophobicContact CG-CG2 3.8Å; W216-V246 HydrophobicContact CZ2-CG2 4.44Å; Q223-V246 HydrophobicContact CB-CG1 4.35Å; T227-V246 WeakPolarHBondContact OG1-CG1 3.42Å; V246-V248 HydrophobicContact CB-CG1 4.41Å; V246-V248 HydrophobicContact CG2-CG1 3.77Å; V246-Y256 HydrophobicContact CG2-CD1 4.05Å; V246-Y256 HydrophobicContact CG2-CE1 4.46Å
247V98.4Very high97.9Very high77 Ų7741.1 Ų41.147%0.46722%0.223SC..EExtended strand (participates in β ladder)trans-87.9127.4168.5-179.50000107.7I193 E197 A198I193-V247 HydrophobicContact CD1-CG1 3.88Å; I193-V247 HydrophobicContact CD1-CG2 3.96Å; E197-V247 HydrophobicContact CB-CG1 3.97Å; E197-V247 HydrophobicContact CG-CG1 4.21Å; A198-V247 WeakPolarHBondContact O-CA 3.47Å
248V97.9Very high98Very high0 Ų036 Ų360%020%0.195CC..EExtended strand (participates in β ladder)trans-125.2145-175.4-52.40000110.4E197 A198 L200 V246 E253 Y256E197-V248 VanDerWaalsContact CA-O 3.3Å; E197-V248 WeakPolarHBondContact CA-O 3.39Å; A198-V248 PolarHBondContact N-O 3.33Å; A198-V248 PolarHBondContact O-N 2.82Å; L200-V248 HydrophobicContact CD1-CG1 4Å; L200-V248 HydrophobicContact CD1-CG2 4.07Å; L200-V248 HydrophobicContact CG-CG1 4.15Å; L200-V248 HydrophobicContact CG-CG2 3.85Å; V246-V248 HydrophobicContact CB-CG1 4.41Å; V246-V248 HydrophobicContact CG2-CG1 3.77Å; V248-E253 HydrophobicContact CG2-CG 4.03Å; V248-Y256 HydrophobicContact CB-CD2 4.01Å; V248-Y256 HydrophobicContact CB-CE2 3.66Å; V248-Y256 HydrophobicContact CG1-CD1 3.79Å; V248-Y256 HydrophobicContact CG1-CD2 3.58Å; V248-Y256 HydrophobicContact CG1-CE1 3.7Å; V248-Y256 HydrophobicContact CG1-CE2 3.5Å; V248-Y256 HydrophobicContact CG1-CG 3.72Å
249P97.8Very high98.2Very high44 Ų4434.8 Ų34.829%0.28619%0.192SC..EExtended strand (participates in β ladder)trans-62.4140.4170.1-20.732.6000111.3H196 G251 E252H196-P249 CarbonylContact O-C 3.53Å; H196-P249 VanDerWaalsContact O-CA 3.31Å; H196-P249 WeakPolarHBondContact O-CA 3.03Å; P249-G251 PolarHBondContact O-N 3.25Å; P249-E252 HydrophobicContact CB-CB 4.32Å; P249-E252 HydrophobicContact CB-CG 4.1Å; P249-E252 WeakPolarHBondContact O-CB 3.45Å; P249-E252 PolarHBondContact O-N 2.61Å
250S96.1Very high98.2Very high58 Ų5834 Ų3441%0.40619%0.187SC..THydrogen-bonded Turntrans-59.3130176.1-620000111.1H196 E197 E253H196-S250 VanDerWaalsContact C-OG 3.24Å; H196-S250 PolarHBondContact O-N 3.17Å; H196-S250 PolarHBondContact O-OG 2.89Å; E197-S250 PolarHBondContact N-OG 3.11Å; S250-E253 WeakPolarHBondContact CA-OE1 3.22Å
251G95.9Very high98.2Very high68 Ų6837.8 Ų37.870%0.70121%0.205SC*.THydrogen-bonded Turntrans89.1-5.7-176.300000114.7P249 E253P249-G251 PolarHBondContact O-N 3.25Å; G251-E253 WeakPolarHBondContact CA-OE2 3.5Å; G251-E253 VanDerWaalsContact N-CD 3.33Å; G251-E253 PolarHBondContact N-OE1 2.84Å; G251-E253 PolarHBondContact N-OE2 2.77Å
252E97.8Very high98.2Very high51 Ų5135.8 Ų35.824%0.23820%0.196CC..  trans-1014.6176-66.6-160.3-162.400113.8R218 P249 Q254 R255 Y256R218-E252 IonicContact CZ-OE2 3.47Å; R218-E252 IonicContact NE-OE2 3.45Å; R218-E252 IonicContact NH2-OE1 3.78Å; R218-E252 IonicContact NH2-OE2 2.72Å; R218-E252 PolarHBondContact NH2-OE2 2.74Å; P249-E252 HydrophobicContact CB-CB 4.32Å; P249-E252 HydrophobicContact CB-CG 4.1Å; P249-E252 WeakPolarHBondContact O-CB 3.45Å; P249-E252 PolarHBondContact O-N 2.61Å; E252-Q254 PolarHBondContact O-N 3.08Å; E252-Q254 VanDerWaalsContact O-N 3.09Å; E252-R255 VanDerWaalsContact CD-NH1 3.27Å; E252-R255 VanDerWaalsContact O-CB 3.31Å; E252-R255 WeakPolarHBondContact O-CB 3.46Å; E252-R255 PolarHBondContact O-N 3.32Å; E252-R255 IonicContact OE1-NH1 3.47Å; E252-R255 PolarHBondContact OE1-NH1 3.43Å; E252-R255 IonicContact OE2-CZ 3.37Å; E252-R255 IonicContact OE2-NE 2.77Å; E252-R255 IonicContact OE2-NH1 3.72Å; E252-R255 PolarHBondContact OE2-NH1 3.44Å; E252-Y256 HydrophobicContact CB-CE2 4.35Å; E252-Y256 WeakPolarHBondContact O-CD2 3.46Å
253E97.7Very high98.1Very high22 Ų2241 Ų4110%0.10322%0.221CC..G310 helixtrans-56.6-36-170-58.481-178.500112.5H190 L200 V248 S250 G251 R255 Y256 W273H190-E253 IonicContact NE2-OE1 3.92Å; L200-E253 HydrophobicContact CD1-CB 4.18Å; L200-E253 HydrophobicContact CD2-CG 4.37Å; V248-E253 HydrophobicContact CG2-CG 4.03Å; S250-E253 WeakPolarHBondContact CA-OE1 3.22Å; G251-E253 WeakPolarHBondContact CA-OE2 3.5Å; G251-E253 VanDerWaalsContact N-CD 3.33Å; G251-E253 PolarHBondContact N-OE1 2.84Å; G251-E253 PolarHBondContact N-OE2 2.77Å; E253-R255 VanDerWaalsContact C-N 3.26Å; E253-R255 PolarHBondContact O-N 2.92Å; E253-Y256 PolarHBondContact O-N 3.25Å; E253-Y256 VanDerWaalsContact O-N 3.12Å; E253-W273 HydrophobicContact CB-CE3 3.68Å; E253-W273 HydrophobicContact CB-CZ3 4.21Å; E253-W273 HydrophobicContact CG-CE3 3.77Å; E253-W273 HydrophobicContact CG-CZ3 3.95Å
254Q97.7Very high98.1Very high109 Ų10940.8 Ų40.851%0.50923%0.227SC..G310 helixtrans-72-15.9-178.6-64.4-58.2-45.900114.3E252 Y256 R272 W273E252-Q254 PolarHBondContact O-N 3.08Å; E252-Q254 VanDerWaalsContact O-N 3.09Å; Q254-Y256 PolarHBondContact O-N 3.16Å; Q254-R272 PolarHBondContact O-NE 3.32Å; Q254-R272 VanDerWaalsContact O-NE 3.09Å; Q254-W273 PolarHBondContact NE2-O 3Å
255R98.1Very high98Very high96 Ų9642.1 Ų42.136%0.36223%0.234SC..G310 helixtrans-73.1-18.6172.1-63.1174.869.6177.74.4112R218 D219 E252 E253R218-R255 WeakPolarHBondContact CA-O 3.27Å; R218-R255 HydrophobicContact CG-CB 4.4Å; D219-R255 PolarHBondContact N-O 3.29Å; D219-R255 IonicContact OD1-NE 3.46Å; D219-R255 PolarHBondContact OD1-NE 3.14Å; D219-R255 IonicContact OD2-CZ 3.5Å; D219-R255 IonicContact OD2-NE 3.65Å; D219-R255 PolarHBondContact OD2-NE 3.45Å; D219-R255 IonicContact OD2-NH2 3.82Å; D219-R255 PolarHBondContact OD2-NH2 3.36Å; E252-R255 VanDerWaalsContact CD-NH1 3.27Å; E252-R255 VanDerWaalsContact O-CB 3.31Å; E252-R255 WeakPolarHBondContact O-CB 3.46Å; E252-R255 PolarHBondContact O-N 3.32Å; E252-R255 IonicContact OE1-NH1 3.47Å; E252-R255 PolarHBondContact OE1-NH1 3.43Å; E252-R255 IonicContact OE2-CZ 3.37Å; E252-R255 IonicContact OE2-NE 2.77Å; E252-R255 IonicContact OE2-NH1 3.72Å; E252-R255 PolarHBondContact OE2-NH1 3.44Å; E253-R255 VanDerWaalsContact C-N 3.26Å; E253-R255 PolarHBondContact O-N 2.92Å
256Y98.6Very high98Very high8 Ų848.3 Ų48.33%0.03127%0.274CS..EExtended strand (participates in β ladder)trans-96.5131.8-177.2-67.6-97.5000111.5Q217 R218 Q223 V246 V248 E252 E253 Q254Q217-Y256 CarbonylContact O-C 3.53Å; Q217-Y256 VanDerWaalsContact O-CA 3.23Å; Q217-Y256 WeakPolarHBondContact O-CA 3.44Å; R218-Y256 HydrophobicContact CB-CD1 4.01Å; R218-Y256 HydrophobicContact CB-CE1 3.76Å; R218-Y256 WeakPolarHBondContact CD-OH 3.45Å; R218-Y256 HydrophobicContact CG-CD1 4.36Å; R218-Y256 HydrophobicContact CG-CE1 3.92Å; R218-Y256 HydrophobicContact CG-CE2 4.1Å; R218-Y256 PolarHBondContact NE-OH 2.86Å; Q223-Y256 HydrophobicContact CG-CE1 4.43Å; V246-Y256 HydrophobicContact CG2-CD1 4.05Å; V246-Y256 HydrophobicContact CG2-CE1 4.46Å; V248-Y256 HydrophobicContact CB-CD2 4.01Å; V248-Y256 HydrophobicContact CB-CE2 3.66Å; V248-Y256 HydrophobicContact CG1-CD1 3.79Å; V248-Y256 HydrophobicContact CG1-CD2 3.58Å; V248-Y256 HydrophobicContact CG1-CE1 3.7Å; V248-Y256 HydrophobicContact CG1-CE2 3.5Å; V248-Y256 HydrophobicContact CG1-CG 3.72Å; E252-Y256 HydrophobicContact CB-CE2 4.35Å; E252-Y256 WeakPolarHBondContact O-CD2 3.46Å; E253-Y256 PolarHBondContact O-N 3.25Å; E253-Y256 VanDerWaalsContact O-N 3.12Å; Q254-Y256 PolarHBondContact O-N 3.16Å
257T98.6Very high98Very high8 Ų855.4 Ų55.45%0.04930%0.304CS..EExtended strand (participates in β ladder)trans-125132.2173.943.80000111.2W216 Q217 H259 T270 L271 R272W216-T257 WeakPolarHBondContact CA-O 3.35Å; Q217-T257 PolarHBondContact N-O 3.11Å; Q217-T257 PolarHBondContact O-N 3.01Å; T257-H259 WeakPolarHBondContact CB-NE2 3.32Å; T257-H259 PolarHBondContact O-CD2 3.23Å; T257-H259 PolarHBondContact OG1-NE2 2.82Å; T257-T270 HydrophobicContact CG2-CG2 3.74Å; T257-L271 CarbonylContact C-O 3.51Å; T257-L271 VanDerWaalsContact CA-O 3.3Å; T257-L271 WeakPolarHBondContact CA-O 3.48Å; T257-R272 HydrophobicContact CG2-CG 3.61Å; T257-R272 VanDerWaalsContact CG2-NE 3.33Å; T257-R272 VanDerWaalsContact CG2-NH2 3.27Å
258C98.7Very high97.9Very high0 Ų055.4 Ų55.40%031%0.306CS..EExtended strand (participates in β ladder)trans-88.9131.9167.6176.20000109.7C202 T215 W216 T270 L271C202-C258 HydrophobicContact CB-CB 3.5Å; C202-C258 VanDerWaalsContact CB-CB 3.5Å; C202-C258 WeakPolarHBondContact CB-SG 3.34Å; C202-C258 WeakPolarHBondContact SG-CB 3.19Å; C202-C258 CovalentContact SG-SG 2.02Å; C202-C258 PolarHBondContact SG-SG 3.48Å; T215-C258 CarbonylContact O-C 3.59Å; T215-C258 WeakPolarHBondContact O-CA 3.42Å; W216-C258 HydrophobicContact CD2-CB 4.15Å; W216-C258 HydrophobicContact CE3-CB 4.12Å; W216-C258 HydrophobicContact CH2-CB 3.98Å; W216-C258 HydrophobicContact CZ2-CB 4.02Å; W216-C258 HydrophobicContact CZ3-CB 4.03Å; C258-T270 CarbonylContact O-C 3.54Å; C258-T270 WeakPolarHBondContact O-CA 3.48Å; C258-L271 HydrophobicContact CB-CB 4.36Å; C258-L271 PolarHBondContact N-O 2.8Å; C258-L271 PolarHBondContact O-N 2.99Å
259H98.7Very high98Very high37 Ų3757.9 Ų57.917%0.17132%0.319CS..EExtended strand (participates in β ladder)trans-112130.9176.5-64.8-109.1000109.7L214 T215 Q217 T257 L269 T270L214-H259 WeakPolarHBondContact CA-O 3.42Å; T215-H259 PolarHBondContact N-O 3Å; T215-H259 PolarHBondContact O-N 2.85Å; Q217-H259 PolarHBondContact OE1-CE1 2.81Å; Q217-H259 PolarHBondContact OE1-NE2 2.61Å; T257-H259 WeakPolarHBondContact CB-NE2 3.32Å; T257-H259 PolarHBondContact O-CD2 3.23Å; T257-H259 PolarHBondContact OG1-NE2 2.82Å; H259-L269 VanDerWaalsContact CA-O 3.32Å; H259-L269 WeakPolarHBondContact CA-O 3.34Å; H259-T270 PolarHBondContact CE1-OG1 3.07Å; H259-T270 PolarHBondContact ND1-OG1 3.12Å
260V98.8Very high98Very high0 Ų059.6 Ų59.60%033%0.328CS..EExtended strand (participates in β ladder)trans-124.8124.2-177.7-173.80000110P184 T186 I212 T213 L214 L265 P268 L269 L271P184-V260 HydrophobicContact CG-CG1 3.95Å; T186-V260 HydrophobicContact CG2-CB 4.36Å; T186-V260 HydrophobicContact CG2-CG1 4.07Å; T186-V260 HydrophobicContact CG2-CG2 4Å; I212-V260 HydrophobicContact CD1-CG1 4.08Å; I212-V260 HydrophobicContact CG1-CG1 4.35Å; T213-V260 WeakPolarHBondContact O-CA 3.34Å; L214-V260 HydrophobicContact CD1-CG1 4.18Å; L214-V260 HydrophobicContact CG-CG2 4.35Å; V260-L265 HydrophobicContact CG1-CD1 4.24Å; V260-P268 WeakPolarHBondContact O-CA 3.45Å; V260-L269 HydrophobicContact CB-CB 4.37Å; V260-L269 PolarHBondContact N-O 3.41Å; V260-L269 PolarHBondContact O-N 3.04Å; V260-L271 HydrophobicContact CG2-CD1 3.76Å
261Q98.7Very high98.1Very high107 Ų10758.3 Ų58.350%0.532%0.317SS..EExtended strand (participates in β ladder)trans-119.9132.2173.5-56.6-180-10.600109.7I212 T213 P268I212-Q261 VanDerWaalsContact CG1-O 3.27Å; I212-Q261 WeakPolarHBondContact CG1-O 3.18Å; T213-Q261 PolarHBondContact N-O 3.1Å; T213-Q261 PolarHBondContact O-N 3.1Å; Q261-P268 HydrophobicContact CG-CB 4.07Å; Q261-P268 HydrophobicContact CG-CG 4.12Å
262H98.7Very high98.2Very high15 Ų1561.5 Ų61.57%0.06931%0.308CS..  trans-157.6146.3179.5-177.8-96.9000108.7D182 P184 F207 Y208 P209 E211 I212 G264 L265D182-H262 PolarHBondContact O-CE1 2.84Å; P184-H262 HydrophobicContact CG-CB 4.03Å; F207-H262 AromaticContact CD2-CD2 3.82Å; F207-H262 AromaticContact CD2-NE2 3.78Å; Y208-H262 PolarHBondContact O-CE1 3.28Å; Y208-H262 PolarHBondContact O-NE2 3.28Å; P209-H262 PolarHBondContact O-NE2 3.41Å; E211-H262 PolarHBondContact O-CD2 3.02Å; E211-H262 VanDerWaalsContact O-CD2 3.3Å; I212-H262 HydrophobicContact CD1-CB 4.42Å; I212-H262 HydrophobicContact CG1-CB 4.16Å; H262-G264 PolarHBondContact ND1-N 3.05Å; H262-G264 PolarHBondContact O-N 2.86Å; H262-L265 HydrophobicContact CB-CD1 3.98Å; H262-L265 HydrophobicContact CB-CG 4.16Å; H262-L265 WeakPolarHBondContact O-CB 3.5Å; H262-L265 PolarHBondContact O-N 3.4Å
263E97.7Very high98Very high129 Ų12966.2 Ų66.260%0.60332%0.323SS*.THydrogen-bonded Turntrans-63.1-29-176.660.8161-143.600113.9A181 P209 L265A181-E263 HydrophobicContact CB-CG 3.97Å; A181-E263 WeakPolarHBondContact CB-OE1 3.37Å; P209-E263 WeakPolarHBondContact CD-OE1 3.48Å; P209-E263 VanDerWaalsContact CG-CD 3.44Å; P209-E263 HydrophobicContact CG-CG 3.82Å; P209-E263 WeakPolarHBondContact CG-OE1 3.47Å; E263-L265 PolarHBondContact O-N 3.48Å
264G97.6Very high98.1Very high22 Ų2268.4 Ų68.423%0.22734%0.335CS..THydrogen-bonded Turntrans-71.8-8.5174.600000114.3H262H262-G264 PolarHBondContact ND1-N 3.05Å; H262-G264 PolarHBondContact O-N 2.86Å
265L98.4Very high98.1Very high27 Ų2766.3 Ų66.314%0.14133%0.325CS..  trans-94.7127.6176.9-66.2170.8000110.4P183 P184 V260 H262 E263 K267 L269P183-L265 HydrophobicContact CB-CD2 3.91Å; P183-L265 HydrophobicContact CB-CG 4.43Å; P184-L265 HydrophobicContact CG-CD1 3.91Å; P184-L265 HydrophobicContact CG-CD2 4.49Å; P184-L265 HydrophobicContact CG-CG 4.27Å; V260-L265 HydrophobicContact CG1-CD1 4.24Å; H262-L265 HydrophobicContact CB-CD1 3.98Å; H262-L265 HydrophobicContact CB-CG 4.16Å; H262-L265 WeakPolarHBondContact O-CB 3.5Å; H262-L265 PolarHBondContact O-N 3.4Å; E263-L265 PolarHBondContact O-N 3.48Å; L265-K267 PolarHBondContact O-N 3.18Å; L265-L269 HydrophobicContact CD1-CD1 4.06Å; L265-L269 HydrophobicContact CD1-CG 3.95Å; L265-L269 HydrophobicContact CD2-CD1 3.82Å; L265-L269 HydrophobicContact CD2-CG 4.08Å
266P97.6Very high98.1Very high133 Ų13364.6 Ų64.686%0.86432%0.323SS*.SBendtrans-67.4-22.5177.127.7-34.9000112.8
267K97.6Very high98Very high152 Ų15267.9 Ų67.966%0.66134%0.34SS*.SBendtrans-150151.317360.3-179.2-179.9178.20109.4L265L265-K267 PolarHBondContact O-N 3.18Å
268P98.3Very high98Very high77 Ų7771.7 Ų71.750%0.536%0.359SS..  trans-53.5146172.9-26.235.5000112.1V260 Q261V260-P268 WeakPolarHBondContact O-CA 3.45Å; Q261-P268 HydrophobicContact CG-CB 4.07Å; Q261-P268 HydrophobicContact CG-CG 4.12Å
269L98.5Very high98Very high53 Ų5376.5 Ų76.528%0.27738%0.383SS..EExtended strand (participates in β ladder)trans-96.9144.5174.3-60.1178.3000110.2T186 H259 V260 L265 L271T186-L269 HydrophobicContact CG2-CD1 4.4Å; H259-L269 VanDerWaalsContact CA-O 3.32Å; H259-L269 WeakPolarHBondContact CA-O 3.34Å; V260-L269 HydrophobicContact CB-CB 4.37Å; V260-L269 PolarHBondContact N-O 3.41Å; V260-L269 PolarHBondContact O-N 3.04Å; L265-L269 HydrophobicContact CD1-CD1 4.06Å; L265-L269 HydrophobicContact CD1-CG 3.95Å; L265-L269 HydrophobicContact CD2-CD1 3.82Å; L265-L269 HydrophobicContact CD2-CG 4.08Å; L269-L271 HydrophobicContact CB-CD1 4.07Å
270T98.6Very high97.9Very high79 Ų7979.3 Ų79.349%0.48540%0.398SS..EExtended strand (participates in β ladder)trans-121.7120.9169.7-59.50000107.9T257 C258 H259T257-T270 HydrophobicContact CG2-CG2 3.74Å; C258-T270 CarbonylContact O-C 3.54Å; C258-T270 WeakPolarHBondContact O-CA 3.48Å; H259-T270 PolarHBondContact CE1-OG1 3.07Å; H259-T270 PolarHBondContact ND1-OG1 3.12Å
271L98.2Very high97.8Very high31 Ų3185.4 Ų85.416%0.16243%0.428CS..EExtended strand (participates in β ladder)trans-117.3147.9-178.1-57.3101.5000110.6V188 T257 C258 V260 L269V188-L271 HydrophobicContact CG2-CB 3.83Å; T257-L271 CarbonylContact C-O 3.51Å; T257-L271 VanDerWaalsContact CA-O 3.3Å; T257-L271 WeakPolarHBondContact CA-O 3.48Å; C258-L271 HydrophobicContact CB-CB 4.36Å; C258-L271 PolarHBondContact N-O 2.8Å; C258-L271 PolarHBondContact O-N 2.99Å; V260-L271 HydrophobicContact CG2-CD1 3.76Å; L269-L271 HydrophobicContact CB-CD1 4.07Å
272R97.4Very high97.8Very high136 Ų13683.6 Ų83.651%0.51342%0.422SS..  trans-124.8165.7165.8-67.1-171.5170.483.81.7108.3Q254 T257Q254-R272 PolarHBondContact O-NE 3.32Å; Q254-R272 VanDerWaalsContact O-NE 3.09Å; T257-R272 HydrophobicContact CG2-CG 3.61Å; T257-R272 VanDerWaalsContact CG2-NE 3.33Å; T257-R272 VanDerWaalsContact CG2-NH2 3.27Å
273W94.6Very high97.7Very high149 Ų14989.8 Ų89.856%0.56445%0.454SS*.  trans-70.80166.4175.355.3000110.9V188 H190 L200 E253 Q254V188-W273 HydrophobicContact CG1-CB 3.91Å; H190-W273 HydrophobicContact CB-CD2 3.88Å; H190-W273 VanDerWaalsContact CB-CE2 3.48Å; H190-W273 HydrophobicContact CB-CG 3.97Å; H190-W273 HydrophobicContact CB-CZ2 4.01Å; H190-W273 VanDerWaalsContact CB-NE1 3.32Å; H190-W273 AromaticContact CG-CE2 3.75Å; H190-W273 AromaticContact CG-CZ2 3.85Å; H190-W273 AromaticContact ND1-CZ2 3.9Å; L200-W273 HydrophobicContact CD2-CB 3.85Å; L200-W273 HydrophobicContact CD2-CG 4.13Å; E253-W273 HydrophobicContact CB-CE3 3.68Å; E253-W273 HydrophobicContact CB-CZ3 4.21Å; E253-W273 HydrophobicContact CG-CE3 3.77Å; E253-W273 HydrophobicContact CG-CZ3 3.95Å; Q254-W273 PolarHBondContact NE2-O 3Å

Retrieved 273 of 273 residues in 452.4 ms (Link to these results)

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