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