Table 6

Carboxyl sites of interest. B = Buried, S = Surface. Figures marked in bold indicate predictions >2 units from the pKexp.
PDB
 RESIDUE
 LOCATION
 AMBER
 PARSE
 MCCE
 UHBD
 PROPKA
 pKexp
1A2P20
 ASP-101
 S
 6.19
 3.56
 2.31
 3.75
 1.20
 2.00

ASP-93
 S
 -0.64
 -1.38
 1.00
 3.92
 0.69
 2.00

ASP-54
 S
 0.74
 0.82
 1.34
 3.57
 2.70
 2.00

GLU-73
 B
 4.66
 4.10
 2.37
 4.68
 3.11
 2.10
1A9121
 ASP-7
 S
 3.99
 20.29
 4.17
 4.04
 3.87
 5.60

ASP-44
 S
 6.00
 20.22
 5.55
 4.69
 4.19
 5.60

ASP-61
 S
 5.52
 26.20
 5.01
 4.33
 4.01
 7.00

GLU-2
 S
 4.14
 7.45
 4.53
 4.45
 4.50
 5.50

GLU-37
 S
 5.15
 -20.96
 4.27
 4.66
 4.32
 5.50
1BEO22
 ASP-21
 S
 6.38
 5.52
 3.11
 3.75
 1.35
 2.50

ASP-30
 S
 3.56
 3.80
 4.38
 4.00
 2.64
 2.50

ASP-72
 S
 3.84
 3.95
 3.69
 4.34
 3.30
 2.60
1DE323
 GLU-96
 B
 9.88
 10.41
 3.53
 5.70
 4.10
 5.10

GLU-115
 S
 5.19
 5.23
 3.81
 4.45
 4.50
 4.90
1KXI24
 ASP-59
 S
 3.13
 3.90
 2.33
 4.20
 2.49
 2.30
1LZ325
 ASP-18
 S
 3.79
 3.94
 6.77
 4.05
 3.19
 2.70

ASP-48
 S
 3.57
 3.17
 5.15
 3.99
 2.51
 2.50

ASP-66
 S
 0.23
 -0.31
 12.38
 3.07
 1.19
 2.00

ASP-87
 S
 4.06
 3.96
 4.89
 3.89
 2.17
 2.10

GLU-7
 S
 3.92
 3.44
 4.73
 4.36
 3.01
 2.70

GLU-35
 B
 4.92
 5.23
 7.80
 4.78
 5.40
 6.10
1RNZ26
 ASP-14
 B
 9.08
 7.86
 3.51
 4.89
 -0.62
 2.00

GLU-2
 B
 -1.52
 -1.48
 1.44
 5.03
 2.66
 2.80
1TRS27
 ASP-26
 B
 6.18
 4.38
 7.84
 4.64
 4.96
 8.10

GLU-6
 S
 3.91
 3.92
 4.54
 4.44
 4.50
 4.90

GLU-68
 S
 4.27
 4.24
 4.59
 4.55
 4.57
 5.10
1TRW27
 ASP-26
 B
 8.23
 5.24
 8.63
 4.83
 5.62
 9.90

GLU-68
 S
 5.07
 5.33
 3.55
 4.88
 4.34
 4.90
1XNB28
 ASP-11
 S
 1.83
 0.57
 3.44
 3.82
 1.99
 2.50

ASP-83
 B
 6.29
 7.89
 6.35
 4.28
 1.36
 2.00

ASP-101
 B
 5.01
 2.94
 9.96
 4.28
 1.50
 2.00

ASP-106
 S
 8.72
 8.94
 3.18
 4.98
 3.02
 2.70

GLU-172
 B
 6.62
 6.42
 5.94
 5.22
 7.32
 6.70
2OVO29
 ASP-7
 S
 4.05
 4.01
 6.25
 3.72
 2.51
 2.50

ASP-27
 S
 2.08
 2.32
 2.77
 3.77
 2.39
 2.50
2RN230
 ASP-10
 B
 4.01
 3.38
 8.47
 3.83
 6.99
 6.10

ASP-70
 B
 4.11
 3.55
 3.15
 3.50
 4.10
 2.60

ASP-102
 B
 7.33
 6.77
 3.00
 3.40
 0.13
 2.00

ASP-148
 B
 -1.10
 -1.31
 0.55
 3.79
 -0.79
 2.00

Davies et al. BMC Biochemistry 2006 7:18   doi:10.1186/1471-2091-7-18