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root/owl/trunk/src/owl/core/structure/aapairsBounds.dat
Revision: 1012
Committed: Thu Apr 1 08:41:01 2010 UTC (12 years, 4 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 File contents
1 # 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 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