PyPI - weirdo - Versions diffs - 2.1.0__py3-none-any.whl - Mend

weirdo 2.1.0__py3-none-any.whl

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.

Files changed (41) hide show

weirdo/__init__.py +104 -0
weirdo/amino_acid.py +33 -0
weirdo/amino_acid_alphabet.py +158 -0
weirdo/amino_acid_properties.py +358 -0
weirdo/api.py +372 -0
weirdo/blosum.py +74 -0
weirdo/chou_fasman.py +73 -0
weirdo/cli.py +597 -0
weirdo/common.py +22 -0
weirdo/data_manager.py +475 -0
weirdo/distances.py +16 -0
weirdo/matrices/BLOSUM30 +25 -0
weirdo/matrices/BLOSUM50 +21 -0
weirdo/matrices/BLOSUM62 +27 -0
weirdo/matrices/__init__.py +0 -0
weirdo/matrices/amino_acid_properties.txt +829 -0
weirdo/matrices/helix_vs_coil.txt +28 -0
weirdo/matrices/helix_vs_strand.txt +27 -0
weirdo/matrices/pmbec.mat +21 -0
weirdo/matrices/strand_vs_coil.txt +27 -0
weirdo/model_manager.py +346 -0
weirdo/peptide_vectorizer.py +78 -0
weirdo/pmbec.py +85 -0
weirdo/reduced_alphabet.py +61 -0
weirdo/residue_contact_energies.py +74 -0
weirdo/scorers/__init__.py +95 -0
weirdo/scorers/base.py +223 -0
weirdo/scorers/config.py +299 -0
weirdo/scorers/mlp.py +1126 -0
weirdo/scorers/reference.py +265 -0
weirdo/scorers/registry.py +282 -0
weirdo/scorers/similarity.py +386 -0
weirdo/scorers/swissprot.py +510 -0
weirdo/scorers/trainable.py +219 -0
weirdo/static_data.py +17 -0
weirdo-2.1.0.dist-info/METADATA +294 -0
weirdo-2.1.0.dist-info/RECORD +41 -0
weirdo-2.1.0.dist-info/WHEEL +5 -0
weirdo-2.1.0.dist-info/entry_points.txt +2 -0
weirdo-2.1.0.dist-info/licenses/LICENSE +201 -0
weirdo-2.1.0.dist-info/top_level.txt +1 -0

weirdo/matrices/amino_acid_properties.txt ADDED Viewed

@@ -0,0 +1,829 @@
+http://www.sgi.sscc.ru/mgs/programs/crasp/texts/AA_Properties.htm
+1. Free energy of transfer to surface (Bull & Breese 1974)
+Arch. Bioch. Biophys. 1974 161 665-670
+610.0000 A ALA
+690.0000 R ARG
+890.0000 N ASN
+610.0000 D ASP
+360.0000 C CYS
+970.0000 Q GLN
+510.0000 E GLU
+810.0000 G GLY
+690.0000 H HIS
+-1450.0000 I ILE
+-1650.0000 L LEU
+460.0000 K LYS
+-660.0000 M MET
+-1520.0000 F PHE
+-170.0000 P PRO
+420.0000 S SER
+290.0000 T THR
+-1200.0000 W TRP
+-1430.0000 Y TYR
+-750.0000 V VAL
+2. Surrounding hydrophobicity in alpha-helix (Ponnuswamy et al. 1980)
+Biochim.Biophys.Acta(1980) 623 301-316
+13.6500 A ALA
+11.2800 R ARG
+12.2400 N ASN
+10.9800 D ASP
+14.4900 C CYS
+11.3000 Q GLN
+12.5500 E GLU
+15.3600 G GLY
+11.5900 H HIS
+14.6300 I ILE
+14.0100 L LEU
+11.9600 K LYS
+13.4000 M MET
+14.0800 F PHE
+11.5100 P PRO
+11.2600 S SER
+13.0000 T THR
+12.0600 W TRP
+12.6400 Y TYR
+12.8800 V VAL
+3. Surrounding hydrophobicity in beta-sheet (Ponnuswamy et al. 1980)
+Biochim.Biophys.Acta(1980) 623 301-316
+14.6000 A ALA
+13.2400 R ARG
+11.7900 N ASN
+13.7800 D ASP
+15.9000 C CYS
+12.0200 Q GLN
+13.5900 E GLU
+14.1800 G GLY
+15.3500 H HIS
+14.1000 I ILE
+16.4900 L LEU
+13.2800 K LYS
+16.2300 M MET
+14.1800 F PHE
+14.1000 P PRO
+13.3600 S SER
+14.5000 T THR
+13.9000 W TRP
+14.7600 Y TYR
+16.3000 V VAL
+4. Surrounding hydrophobicity in beta-turn (Ponnuswamy et al. 1980)
+Biochim.Biophys.Acta(1980) 623 301-316
+10.6700 A ALA
+11.0500 R ARG
+10.8500 N ASN
+10.2100 D ASP
+14.1500 C CYS
+11.7100 Q GLN
+11.7100 E GLU
+10.9500 G GLY
+12.0700 H HIS
+12.9500 I ILE
+13.0700 L LEU
+9.9300 K LYS
+15.0000 M MET
+13.2700 F PHE
+10.6200 P PRO
+11.1800 S SER
+10.5300 T THR
+11.4100 W TRP
+11.5200 Y TYR
+13.8600 V VAL
+5. Accessibility reduction ratio (Ponnuswamy et al. 1980)
+Biochim.Biophys.Acta(1980) 623 301-316
+3.7000 A ALA
+2.5300 R ARG
+2.1200 N ASN
+2.6000 D ASP
+3.0300 C CYS
+2.7000 Q GLN
+3.3000 E GLU
+3.1300 G GLY
+3.5700 H HIS
+7.6900 I ILE
+5.8800 L LEU
+1.7900 K LYS
+5.2100 M MET
+6.6000 F PHE
+2.1200 P PRO
+2.4300 S SER
+2.6000 T THR
+6.2500 W TRP
+3.0300 Y TYR
+7.1400 V VAL
+6. Average number of surrounding residues (Ponnuswamy et al. 1980)
+Biochim.Biophys.Acta(1980) 623 301-316
+6.0500 A ALA
+5.7000 R ARG
+5.0400 N ASN
+4.9500 D ASP
+7.8600 C CYS
+5.4500 Q GLN
+5.1000 E GLU
+6.1600 G GLY
+5.8000 H HIS
+7.5100 I ILE
+7.3700 L LEU
+4.8800 K LYS
+6.3900 M MET
+6.6200 F PHE
+5.6500 P PRO
+5.5300 S SER
+5.8100 T THR
+6.9800 W TRP
+6.7300 Y TYR
+7.6200 V VAL
+7. Volume (Chothia 1984)
+Annu. Rev. Biochem. (1984) 53 537-572
+91.5000 A ALA
+202.0000 R ARG
+135.2000 N ASN
+124.5000 D ASP
+118.0000 C CYS
+161.1000 Q GLN
+155.1000 E GLU
+66.4000 G GLY
+167.3000 H HIS
+168.8000 I ILE
+167.9000 L LEU
+171.3000 K LYS
+170.8000 M MET
+203.4000 F PHE
+129.3000 P PRO
+99.1000 S SER
+122.1000 T THR
+237.6000 W TRP
+203.6000 Y TYR
+141.7000 V VAL
+8. Local flexibility (Ragone et al. 1989)
+Prot. Engineering(1989) 2 497-504
+705.4200 A ALA
+1484.2800 R ARG
+513.4601 N ASN
+34.9600 D ASP
+2412.5601 C CYS
+1087.8300 Q GLN
+1158.6600 E GLU
+33.1800 G GLY
+1637.1300 H HIS
+5979.3701 I ILE
+4985.7300 L LEU
+699.6900 K LYS
+4491.6602 M MET
+5203.8599 F PHE
+431.9600 P PRO
+174.7600 S SER
+601.8800 T THR
+6374.0698 W TRP
+4291.1001 Y TYR
+4474.4199 V VAL
+9. Flexibility (Bhaskaran and Ponnuswamy 1988)
+Int. J. Peptide Protein Res.(1988) 32 241-255
+0.3570 A ALA
+0.5290 R ARG
+0.4630 N ASN
+0.5110 D ASP
+0.3460 C CYS
+0.4930 Q GLN
+0.4970 E GLU
+0.5440 G GLY
+0.3230 H HIS
+0.4620 I ILE
+0.3650 L LEU
+0.4660 K LYS
+0.2950 M MET
+0.3140 F PHE
+0.5090 P PRO
+0.5070 S SER
+0.4440 T THR
+0.3050 W TRP
+0.4200 Y TYR
+0.3860 V VAL
+10. Flexibility for no rigid neighbours (Karplus & Schulz 1985)
+Naturwissenschaften (1985) 72 212-213
+1.0410 A ALA
+1.0380 R ARG
+1.1170 N ASN
+1.0330 D ASP
+0.9600 C CYS
+1.1650 Q GLN
+1.0940 E GLU
+1.1420 G GLY
+0.9820 H HIS
+1.0020 I ILE
+0.9670 L LEU
+1.0930 K LYS
+0.9470 M MET
+0.9300 F PHE
+1.0550 P PRO
+1.1690 S SER
+1.0730 T THR
+0.9250 W TRP
+0.9610 Y TYR
+0.9820 V VAL
+11. Flexibility for one rigid neighbour (Karplus & Schulz 1985)
+Naturwissenschaften (1985) 72 212-213
+0.9460 A ALA
+1.0280 R ARG
+1.0060 N ASN
+1.0890 D ASP
+0.8780 C CYS
+1.0280 Q GLN
+1.0360 E GLU
+1.0420 G GLY
+0.9520 H HIS
+0.8920 I ILE
+0.9610 L LEU
+1.0820 K LYS
+0.8620 M MET
+0.9120 F PHE
+1.0850 P PRO
+1.0480 S SER
+1.0510 T THR
+0.9170 W TRP
+0.9300 Y TYR
+0.9270 V VAL
+12. Average accessibility surface area (Janin et al. 1978)
+J. Mol. Biol. (1978) 125 357-386
+27.8000 A ALA
+94.7000 R ARG
+60.1000 N ASN
+60.6000 D ASP
+15.5000 C CYS
+68.7000 Q GLN
+68.2000 E GLU
+24.5000 G GLY
+50.7000 H HIS
+22.8000 I ILE
+27.6000 L LEU
+103.000 K LYS
+33.5000 M MET
+25.5000 F PHE
+51.5000 P PRO
+42.0000 S SER
+45.0000 T THR
+34.7000 W TRP
+55.2000 Y TYR
+23.7000 V VAL
+13. Flexibility for two rigid neighbours (Karplus & Schulz 1985)
+Naturwissenschaften (1985) 72 212-213
+0.8920 A ALA
+0.9010 R ARG
+0.9300 N ASN
+0.9320 D ASP
+0.9250 C CYS
+0.8850 Q GLN
+0.9330 E GLU
+0.9230 G GLY
+0.8940 H HIS
+0.8720 I ILE
+0.9210 L LEU
+1.0570 K LYS
+0.8040 M MET
+0.9140 F PHE
+0.9320 P PRO
+0.9230 S SER
+0.9340 T THR
+0.8030 W TRP
+0.8370 Y TYR
+0.9130 V VAL
+14. Hydrophobicity (Eisenberg et al. 1984)
+J. Mol. Biol. (1984) 179 125-142
+0.2500 A ALA
+-1.7600 R ARG
+-0.6400 N ASN
+-0.7200 D ASP
+0.0400 C CYS
+-0.6900 Q GLN
+-0.6200 E GLU
+0.1600 G GLY
+-0.4000 H HIS
+0.7300 I ILE
+0.5300 L LEU
+-1.1000 K LYS
+0.2600 M MET
+0.6100 F PHE
+-0.0700 P PRO
+-0.2600 S SER
+-0.1800 T THR
+0.3700 W TRP
+0.0200 Y TYR
+0.5400 V VAL
+15. Accessible surface area in the standard state (Rose et al. 1985)
+Science (1975) 229 834-838
+118.1000 A ALA
+256.0000 R ARG
+165.5000 N ASN
+158.7000 D ASP
+146.1000 C CYS
+193.2000 Q GLN
+186.2000 E GLU
+88.1000 G GLY
+202.5000 H HIS
+181.0000 I ILE
+193.1000 L LEU
+225.8000 K LYS
+203.4000 M MET
+222.8000 F PHE
+146.8000 P PRO
+129.8000 S SER
+152.5000 T THR
+266.3000 W TRP
+236.8000 Y TYR
+164.5000 V VAL
+16. Average accessible surface area in folded proteins (Rose et al. 1985)
+Science (1975) 229 834-838
+31.5000 A ALA
+93.8000 R ARG
+62.2000 N ASN
+60.9000 D ASP
+13.9000 C CYS
+74.0000 Q GLN
+72.3000 E GLU
+25.2000 G GLY
+46.7000 H HIS
+23.0000 I ILE
+29.0000 L LEU
+110.300 K LYS
+30.5000 M MET
+28.7000 F PHE
+53.7000 P PRO
+44.2000 S SER
+46.0000 T THR
+41.7000 W TRP
+59.1000 Y TYR
+23.5000 V VAL
+17. Average surrounding hydrophobicity (Manavalan and Ponnuswamy 1978)
+Nature (1978) 275 673-674
+12.9700 A ALA
+11.7200 R ARG
+11.4200 N ASN
+10.8500 D ASP
+14.6400 C CYS
+11.7600 Q GLN
+11.8900 E GLU
+12.4300 G GLY
+12.1600 H HIS
+15.6700 I ILE
+14.9000 L LEU
+11.3600 K LYS
+14.3900 M MET
+14.0000 F PHE
+11.3700 P PRO
+11.2300 S SER
+11.6900 T THR
+13.9300 W TRP
+13.4200 Y TYR
+15.7100 V VAL
+18. Hydrophilicity (Hopp and Woods 1981)
+Proc. Natl. Acad. Sci. USA (1981) 78 3824-3828
+-0.5000 A ALA
+3.0000 R ARG
+0.2000 N ASN
+3.0000 D ASP
+-1.0000 C CYS
+0.2000 Q GLN
+3.0000 E GLU
+0.0000 G GLY
+-0.5000 H HIS
+-1.8000 I ILE
+-1.8000 L LEU
+3.0000 K LYS
+-1.3000 M MET
+-2.5000 F PHE
+0.0000 P PRO
+0.3000 S SER
+-0.4000 T THR
+-3.4000 W TRP
+-2.3000 Y TYR
+-1.5000 V VAL
+19. Hydropathy (Kyte and Doolittle 1982)
+J. Mol. Biol. (1982) 157 105-132
+1.8000 A ALA
+-4.5000 R ARG
+-3.5000 N ASN
+-3.5000 D ASP
+2.5000 C CYS
+-3.5000 Q GLN
+-3.5000 E GLU
+-0.4000 G GLY
+-3.2000 H HIS
+4.5000 I ILE
+3.8000 L LEU
+-3.9000 K LYS
+1.9000 M MET
+2.8000 F PHE
+-1.6000 P PRO
+-0.8000 S SER
+-0.7000 T THR
+-0.9000 W TRP
+-1.3000 Y TYR
+4.2000 V VAL
+20. Hydrophilicity from HPLC (Parker et al. 1986)
+Biochemistry (1986) 25 5425-5432
+2.1000 A ALA
+4.2000 R ARG
+7.0000 N ASN
+10.000 D ASP
+1.4000 C CYS
+6.0000 Q GLN
+7.8000 E GLU
+5.7000 G GLY
+2.1000 H HIS
+-8.000 I ILE
+-9.200 L LEU
+5.7000 K LYS
+-4.200 M MET
+-9.200 F PHE
+2.1000 P PRO
+6.5000 S SER
+5.2000 T THR
+-10.00 W TRP
+-1.900 Y TYR
+-3.700 V VAL
+21. Hydrophobicity (Jones 1975)
+J.theor.Biol.(1975) 50 167-183
+0.8700 A ALA
+0.8500 R ARG
+0.0900 N ASN
+0.6600 D ASP
+1.5200 C CYS
+0.0000 Q GLN
+0.6700 E GLU
+0.1000 G GLY
+0.8700 H HIS
+3.1500 I ILE
+2.1700 L LEU
+1.6400 K LYS
+1.6700 M MET
+2.8700 F PHE
+2.7700 P PRO
+0.0700 S SER
+0.0700 T THR
+3.7700 W TRP
+2.6700 Y TYR
+1.8700 V VAL
+22. Refractivity (Jones 1975)
+J.theor.Biol.(1975) 50 167-183
+4.3400 A ALA
+26.6600 R ARG
+13.2800 N ASN
+12.0000 D ASP
+35.7700 C CYS
+17.5600 Q GLN
+17.2600 E GLU
+0.0000 G GLY
+21.8100 H HIS
+19.0600 I ILE
+18.7800 L LEU
+21.2900 K LYS
+21.6400 M MET
+29.4000 F PHE
+10.9300 P PRO
+6.3500 S SER
+11.0100 T THR
+42.5300 W TRP
+31.5300 Y TYR
+13.9200 V VAL
+23. Percentage of buried residues (Janin et al. 1978)
+J. Mol. Biol. (1978) 125 357-386
+51.0000 A ALA
+5.0000 R ARG
+22.0000 N ASN
+19.0000 D ASP
+74.0000 C CYS
+16.0000 Q GLN
+16.0000 E GLU
+52.0000 G GLY
+34.0000 H HIS
+66.0000 I ILE
+60.0000 L LEU
+3.0000 K LYS
+52.0000 M MET
+58.0000 F PHE
+25.0000 P PRO
+35.0000 S SER
+30.0000 T THR
+49.0000 W TRP
+24.0000 Y TYR
+64.0000 V VAL
+24. Normalized frequency of alpha-helix with weights (Levitt 1978)
+Biochemistry (1978) 17 4277-4285
+1.2900 A ALA
+0.9600 R ARG
+0.9000 N ASN
+1.0400 D ASP
+1.1100 C CYS
+1.2700 Q GLN
+1.4400 E GLU
+0.5600 G GLY
+1.2200 H HIS
+0.9700 I ILE
+1.3000 L LEU
+1.2300 K LYS
+1.4700 M MET
+1.0700 F PHE
+0.5200 P PRO
+0.8200 S SER
+0.8200 T THR
+0.9900 W TRP
+0.7200 Y TYR
+0.9100 V VAL
+25. Normalized frequency of beta-sheet with weights (Levitt 1978)
+Biochemistry (1978) 17 4277-4285
+0.9000 A ALA
+0.9900 R ARG
+0.7600 N ASN
+0.7200 D ASP
+0.7400 C CYS
+0.8000 Q GLN
+0.7500 E GLU
+0.9200 G GLY
+1.0800 H HIS
+1.4500 I ILE
+1.0200 L LEU
+0.7700 K LYS
+0.9700 M MET
+1.3200 F PHE
+0.6400 P PRO
+0.9500 S SER
+1.2100 T THR
+1.1400 W TRP
+1.2500 Y TYR
+1.4900 V VAL
+26. Normalized frequency for reverse turn with weights (Levitt 1978)
+Biochemistry (1978) 17 4277-4285
+0.7800 A ALA
+0.8800 R ARG
+1.2800 N ASN
+1.4100 D ASP
+0.8000 C CYS
+0.9700 Q GLN
+1.0000 E GLU
+1.6400 G GLY
+0.6900 H HIS
+0.5100 I ILE
+0.5900 L LEU
+0.9600 K LYS
+0.3900 M MET
+0.5800 F PHE
+1.9100 P PRO
+1.3300 S SER
+1.0300 T THR
+0.7500 W TRP
+1.0500 Y TYR
+0.4700 V VAL
+27. Percentage of exposed residues (Janin et al. 1978)
+J. Mol. Biol. (1978) 125 357-386
+15.0000 A ALA
+67.0000 R ARG
+49.0000 N ASN
+50.0000 D ASP
+5.0000 C CYS
+56.0000 Q GLN
+55.0000 E GLU
+10.0000 G GLY
+34.0000 H HIS
+13.0000 I ILE
+16.0000 L LEU
+85.0000 K LYS
+20.0000 M MET
+10.0000 F PHE
+45.0000 P PRO
+32.0000 S SER
+32.0000 T THR
+17.0000 W TRP
+41.0000 Y TYR
+14.0000 V VAL
+28. Hydrophobic index (Ponnuswamy et al. 1980)
+Biochim.Biophys.Acta(1980) 623 301-316
+0.8700 A ALA
+0.8500 R ARG
+0.0900 N ASN
+0.6600 D ASP
+1.5200 C CYS
+0.0000 Q GLN
+0.6700 E GLU
+0.1000 G GLY
+0.8000 H HIS
+3.1500 I ILE
+2.1700 L LEU
+1.6400 K LYS
+1.6700 M MET
+2.8700 F PHE
+2.7700 P PRO
+0.0700 S SER
+0.0700 T THR
+3.7700 W TRP
+2.6700 Y TYR
+1.8700 V VAL
+29. Hydrophobicity in folded form (Ponnuswamy et al. 1980)
+Biochim.Biophys.Acta(1980) 623 301-316
+12.2800 A ALA
+11.4900 R ARG
+11.0000 N ASN
+10.9700 D ASP
+14.9300 C CYS
+11.2800 Q GLN
+11.1900 E GLU
+12.0100 G GLY
+12.8400 H HIS
+14.7700 I ILE
+14.1000 L LEU
+10.8000 K LYS
+14.3300 M MET
+13.4300 F PHE
+11.1900 P PRO
+11.2600 S SER
+11.6500 T THR
+12.9500 W TRP
+13.2900 Y TYR
+15.0700 V VAL
+30. Hydrophobicity in unfolded form (Ponnuswamy et al. 1980)
+Biochim.Biophys.Acta(1980) 623 301-316
+4.6600 A ALA
+4.6800 R ARG
+4.8700 N ASN
+4.7900 D ASP
+4.0000 C CYS
+4.6100 Q GLN
+4.8100 E GLU
+4.7000 G GLY
+4.9900 H HIS
+4.7800 I ILE
+4.7300 L LEU
+5.0800 K LYS
+4.5000 M MET
+4.4400 F PHE
+4.5500 P PRO
+4.3300 S SER
+4.7500 T THR
+4.5400 W TRP
+4.7600 Y TYR
+4.6900 V VAL
+31. Hydrophobicity gain (Ponnuswamy et al. 1980)
+Biochim.Biophys.Acta(1980) 623 301-316
+2.6300 A ALA
+2.4500 R ARG
+2.2700 N ASN
+2.2900 D ASP
+3.3600 C CYS
+2.4500 Q GLN
+2.3100 E GLU
+2.5500 G GLY
+2.5700 H HIS
+3.0800 I ILE
+2.9800 L LEU
+2.1200 K LYS
+3.1800 M MET
+3.0200 F PHE
+2.4600 P PRO
+2.6000 S SER
+2.5500 T THR
+2.8500 W TRP
+2.7900 Y TYR
+3.2100 V VAL
+32. Polarity (Ponnuswamy et al. 1980)
+Biochim.Biophys.Acta(1980) 623 301-316
+0.0000 A ALA
+52.000 R ARG
+3.3800 N ASN
+40.700 D ASP
+1.4800 C CYS
+3.5300 Q GLN
+49.910 E GLU
+0.0000 G GLY
+51.600 H HIS
+0.1500 I ILE
+0.4500 L LEU
+49.500 K LYS
+1.4300 M MET
+0.3500 F PHE
+1.5800 P PRO
+1.6700 S SER
+1.6600 T THR
+2.1000 W TRP
+1.6100 Y TYR
+0.1300 V VAL
+33. Average isotopic mass (Biemann, 1990)
+Meth.Enzimol. (1990) v.193, p.888
+70.079 A ALA
+156.188 R ARG
+114.104 N ASN
+115.089 D ASP
+103.144 C CYS
+128.131 Q GLN
+129.116 E GLU
+57.052 G GLY
+137.142 H HIS
+113.160 I ILE
+113.160 L LEU
+128.174 K LYS
+131.198 M MET
+147.177 F PHE
+97.177 P PRO
+87.078 S SER
+101.105 T THR
+186.213 W TRP
+163.170 Y TYR
+99.133 V VAL
+34.Isoelectric point (Zimmerman et al., 1968)
+J. Theor. Biol. (1968) v.21, p.170-201
+6.0000 A ALA
+10.7600 R ARG
+5.4100 N ASN
+2.7700 D ASP
+5.0500 C CYS
+5.6500 Q GLN
+3.2200 E GLU
+5.9700 G GLY
+7.5900 H HIS
+6.0200 I ILE
+5.9800 L LEU
+9.7400 K LYS
+5.7400 M MET
+5.4800 F PHE
+6.3000 P PRO
+5.6800 S SER
+5.6600 T THR
+5.8900 W TRP
+5.6600 Y TYR
+5.9600 V VAL
+35. pK of side chain (White et al., 1978)
+White A,Handler P,Smith EL,Hill RL,Lehman IR;Principles of Biochemistry;1978
+0.0000 A ALA
+12.480 R ARG
+0.0000 N ASN
+3.6500 D ASP
+8.1800 C CYS
+0.0000 Q GLN
+4.2500 E GLU
+0.0000 G GLY
+6.0000 H HIS
+0.0000 I ILE
+0.0000 L LEU
+10.530 K LYS
+0.0000 M MET
+0.0000 F PHE
+0.0000 P PRO
+0.0000 S SER
+0.0000 T THR
+0.0000 W TRP
+10.700 Y TYR
+0.0000 V VAL
+36. Energy of transfer from water to ethanol kcal/mol (Nozaki & Tanford, 1971)
+J.Biol.Chem. (1971) 246 2211-2217
+-0.5000 A ALA
+-0.1000 R ARG
+0.1100 N ASN
+-0.2000 D ASP
+-0.5000 C CYS
+0.2000 Q GLN
+-0.3000 E GLU
+0.0000 G GLY
+-0.4000 H HIS
+-2.0000 I ILE
+-2.0000 L LEU
+-0.3000 K LYS
+-1.3000 M MET
+-2.5000 F PHE
+-1.0000 P PRO
+-0.2000 S SER
+-0.4000 T THR
+-3.0000 W TRP
+-2.2000 Y TYR
+-1.5000 V VAL