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root/owl/trunk/src/owl/core/structure/aapairsBounds.dat
Revision: 1012
Committed: Thu Apr 1 08:41:01 2010 UTC (11 years, 8 months ago) by hstehr
File size: 3729 byte(s)
Log Message:
bugfix: hard-coded paths to files aapairsBounds.dat and contactTypes.dat had to be updated following the refactoring (this was already fixed by previous commit); introduced proper error messags if files are not found
Line User Rev File contents
1 hstehr 1012 # Amino acid pair bounds:
2     # These bounds for pairs of amino acids are used to define constraints
3     # for distance geometry calculations on residue contact maps. They were determined
4     # from contacts in native PDB files.
5     # lines starting with '#' are comments
6     # This file is read by owl.core.structure.AAinfo and reqired by classes in owl.core.structure.graphs
7 duarte 335 ALA_ALA 3.3 0
8     ALA_ARG 2.94 5.16
9     ALA_ASN 3.12 2.27
10     ALA_ASP 2.85 2.22
11     ALA_CYS 3.3 1.6
12     ALA_GLN 3.09 3.37
13     ALA_GLU 2.71 3.3
14     ALA_HIS 2.89 3.33
15     ALA_ILE 3.21 3.19
16     ALA_LEU 3.02 2.45
17     ALA_LYS 2.98 4.66
18     ALA_MET 3.14 3.86
19     ALA_PHE 3.17 3.99
20     ALA_PRO 3.1 2.26
21     ALA_SER 3.07 1.99
22     ALA_THR 3.1 2.3
23     ALA_TRP 3.24 4.84
24     ALA_TYR 3.08 5.35
25     ALA_VAL 3.15 2.42
26     ARG_ARG 2.54 8.57
27     ARG_ASN 2.49 6.97
28     ARG_ASP 2.17 6.66
29     ARG_CYS 3.21 6.2
30     ARG_GLN 2.41 7.29
31     ARG_GLU 2.24 6.93
32     ARG_HIS 2.7 7.41
33     ARG_ILE 2.85 7.14
34     ARG_LEU 2.72 6.61
35     ARG_LYS 2.61 8.19
36     ARG_MET 2.95 7.4
37     ARG_PHE 2.81 7.74
38     ARG_PRO 3.04 7.2
39     ARG_SER 2.48 6.15
40     ARG_THR 2.63 6.85
41     ARG_TRP 2.98 8.54
42     ARG_TYR 2.45 8.37
43     ARG_VAL 2.59 6.85
44     ASN_ASN 2.5 4.25
45     ASN_ASP 2.68 4.2
46     ASN_CYS 3.05 3.49
47     ASN_GLN 2.46 4.99
48     ASN_GLU 2.3 5.04
49     ASN_HIS 2.61 5.05
50     ASN_ILE 3.04 4.91
51     ASN_LEU 3 4.43
52     ASN_LYS 2.48 6.07
53     ASN_MET 2.53 5.18
54     ASN_PHE 3.01 5.67
55     ASN_PRO 2.96 4.2
56     ASN_SER 1.94 3.39
57     ASN_THR 2.23 4.22
58     ASN_TRP 2.79 6.67
59     ASN_TYR 2.55 6.89
60     ASN_VAL 2.92 4.39
61     ASP_ASP 2.23 4.12
62     ASP_CYS 3.12 3.73
63     ASP_GLN 2.3 5.05
64     ASP_GLU 2.27 4.93
65     ASP_HIS 2.36 5.07
66     ASP_ILE 2.71 5.11
67     ASP_LEU 2.85 4.45
68     ASP_LYS 2.03 5.9
69     ASP_MET 2.92 5.33
70     ASP_PHE 3.02 5.79
71     ASP_PRO 2.88 3.95
72     ASP_SER 2.21 3.15
73     ASP_THR 1.99 4.09
74     ASP_TRP 2.65 6.69
75     ASP_TYR 2.26 6.81
76     ASP_VAL 2.63 4.4
77     CYS_CYS 1.86 2.79
78     CYS_GLN 3 4.59
79     CYS_GLU 3.05 4.55
80     CYS_HIS 3.21 4.61
81     CYS_ILE 3.07 4.3
82     CYS_LEU 3.29 3.96
83     CYS_LYS 3.25 5.57
84     CYS_MET 3.33 4.98
85     CYS_PHE 3.16 5.26
86     CYS_PRO 3.21 3.43
87     CYS_SER 3.06 2.78
88     CYS_THR 2.95 3.67
89     CYS_TRP 3.19 6.08
90     CYS_TYR 3.03 6.59
91     CYS_VAL 3.17 3.86
92     GLN_GLN 2.49 5.52
93     GLN_GLU 2.44 5.4
94     GLN_HIS 2.64 5.75
95     GLN_ILE 2.66 5.24
96     GLN_LEU 2.97 5.21
97     GLN_LYS 2.05 6.97
98     GLN_MET 3 5.37
99     GLN_PHE 2.78 6.3
100     GLN_PRO 2.66 5.05
101     GLN_SER 2.47 4.12
102     GLN_THR 2.12 5.14
103     GLN_TRP 2.66 6.97
104     GLN_TYR 2.12 7.19
105     GLN_VAL 2.94 5.1
106     GLU_GLU 1.6 6.23
107     GLU_HIS 2.49 5.53
108     GLU_ILE 2.8 5.73
109     GLU_LEU 2.82 5.22
110     GLU_LYS 1.85 6.23
111     GLU_MET 2.83 5.69
112     GLU_PHE 2.36 6.21
113     GLU_PRO 2.77 5.04
114     GLU_SER 2.34 4.07
115     GLU_THR 2.37 4.95
116     GLU_TRP 2.7 7.04
117     GLU_TYR 2.34 7.19
118     GLU_VAL 2.8 5.23
119     HIS_HIS 2.64 6.68
120     HIS_ILE 3.1 5.87
121     HIS_LEU 2.9 5.43
122     HIS_LYS 2.75 6.36
123     HIS_MET 2.86 6.21
124     HIS_PHE 2.97 6.16
125     HIS_PRO 2.66 4.94
126     HIS_SER 2.64 4.42
127     HIS_THR 2.59 5.12
128     HIS_TRP 2.81 7.55
129     HIS_TYR 2.57 7.32
130     HIS_VAL 3.03 5.33
131     ILE_ILE 3.09 5.74
132     ILE_LEU 2.75 5.11
133     ILE_LYS 2.89 6.42
134     ILE_MET 3.06 5.51
135     ILE_PHE 3.09 6.2
136     ILE_PRO 3.17 4.88
137     ILE_SER 2.93 4.23
138     ILE_THR 3.18 5.16
139     ILE_TRP 2.99 7.06
140     ILE_TYR 3.09 7.03
141     ILE_VAL 2.52 5.22
142     LEU_LEU 2.95 4.64
143     LEU_LYS 2.23 5.88
144     LEU_MET 3.02 5.51
145     LEU_PHE 3 5.93
146     LEU_PRO 3.08 4.37
147     LEU_SER 2.86 3.6
148     LEU_THR 3.07 4.5
149     LEU_TRP 3.05 6.71
150     LEU_TYR 2.84 6.87
151     LEU_VAL 3.06 4.52
152     LYS_LYS 2.95 8.21
153     LYS_MET 3.04 5.94
154     LYS_PHE 2.43 6.7
155     LYS_PRO 2.71 6.24
156     LYS_SER 2.6 5.58
157     LYS_THR 2.6 6.01
158     LYS_TRP 2.89 7.21
159     LYS_TYR 2.63 7.49
160     LYS_VAL 3.23 6.11
161     MET_MET 2.13 6.2
162     MET_PHE 2.64 6.46
163     MET_PRO 2.72 5.21
164     MET_SER 3.07 4.08
165     MET_THR 2.76 4.94
166     MET_TRP 2.99 7.07
167     MET_TYR 3.03 7.14
168     MET_VAL 3.04 5.29
169     PHE_PHE 3.05 6.78
170     PHE_PRO 2.59 5.56
171     PHE_SER 2.94 5.12
172     PHE_THR 3.09 5.7
173     PHE_TRP 3.17 7.67
174     PHE_TYR 3.05 7.67
175     PHE_VAL 3.11 5.78
176     PRO_PRO 3.19 4.04
177     PRO_SER 2.79 3.29
178     PRO_THR 2.96 4.16
179     PRO_TRP 3.18 6.32
180     PRO_TYR 3 6.61
181     PRO_VAL 3.18 4.34
182     SER_SER 2.2 3.29
183     SER_THR 2.48 3.44
184     SER_TRP 2.4 5.76
185     SER_TYR 2.61 6.32
186     SER_VAL 2.79 3.72
187     THR_THR 2.29 4.39
188     THR_TRP 2.79 6.42
189     THR_TYR 2.55 6.55
190     THR_VAL 2.79 4.53
191     TRP_TRP 3.19 8.64
192     TRP_TYR 2.84 8.58
193     TRP_VAL 3.1 6.63
194     TYR_TYR 2.51 8.36
195     TYR_VAL 3.03 6.8
196     VAL_VAL 2.75 4.67