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root/owl/trunk/proteinstructure/aapairsBounds.dat
Revision: 335
Committed: Tue Oct 2 14:59:28 2007 UTC (12 years, 4 months ago) by duarte
File size: 3362 byte(s)
Log Message:
Now ConstraintsMaker works also for multi atom contact types (BB and SC) and crosses (either BB/SC or any cross to a single atom contact type)
New file aapairsBounds.dat with values for aminoacid side chains distance lower and upper bounds taken from statistics of a set of pdb representatives
New in AAinfo: aapairs2bounds and changed getUpperBoundDistance, getUpperBoundDistance to accomodate aapairs2bounds
PRMInfo: now for amber "OXT" gets transformed into "O"
Line User Rev File contents
1 duarte 335 ALA_ALA 3.3 0
2     ALA_ARG 2.94 5.16
3     ALA_ASN 3.12 2.27
4     ALA_ASP 2.85 2.22
5     ALA_CYS 3.3 1.6
6     ALA_GLN 3.09 3.37
7     ALA_GLU 2.71 3.3
8     ALA_HIS 2.89 3.33
9     ALA_ILE 3.21 3.19
10     ALA_LEU 3.02 2.45
11     ALA_LYS 2.98 4.66
12     ALA_MET 3.14 3.86
13     ALA_PHE 3.17 3.99
14     ALA_PRO 3.1 2.26
15     ALA_SER 3.07 1.99
16     ALA_THR 3.1 2.3
17     ALA_TRP 3.24 4.84
18     ALA_TYR 3.08 5.35
19     ALA_VAL 3.15 2.42
20     ARG_ARG 2.54 8.57
21     ARG_ASN 2.49 6.97
22     ARG_ASP 2.17 6.66
23     ARG_CYS 3.21 6.2
24     ARG_GLN 2.41 7.29
25     ARG_GLU 2.24 6.93
26     ARG_HIS 2.7 7.41
27     ARG_ILE 2.85 7.14
28     ARG_LEU 2.72 6.61
29     ARG_LYS 2.61 8.19
30     ARG_MET 2.95 7.4
31     ARG_PHE 2.81 7.74
32     ARG_PRO 3.04 7.2
33     ARG_SER 2.48 6.15
34     ARG_THR 2.63 6.85
35     ARG_TRP 2.98 8.54
36     ARG_TYR 2.45 8.37
37     ARG_VAL 2.59 6.85
38     ASN_ASN 2.5 4.25
39     ASN_ASP 2.68 4.2
40     ASN_CYS 3.05 3.49
41     ASN_GLN 2.46 4.99
42     ASN_GLU 2.3 5.04
43     ASN_HIS 2.61 5.05
44     ASN_ILE 3.04 4.91
45     ASN_LEU 3 4.43
46     ASN_LYS 2.48 6.07
47     ASN_MET 2.53 5.18
48     ASN_PHE 3.01 5.67
49     ASN_PRO 2.96 4.2
50     ASN_SER 1.94 3.39
51     ASN_THR 2.23 4.22
52     ASN_TRP 2.79 6.67
53     ASN_TYR 2.55 6.89
54     ASN_VAL 2.92 4.39
55     ASP_ASP 2.23 4.12
56     ASP_CYS 3.12 3.73
57     ASP_GLN 2.3 5.05
58     ASP_GLU 2.27 4.93
59     ASP_HIS 2.36 5.07
60     ASP_ILE 2.71 5.11
61     ASP_LEU 2.85 4.45
62     ASP_LYS 2.03 5.9
63     ASP_MET 2.92 5.33
64     ASP_PHE 3.02 5.79
65     ASP_PRO 2.88 3.95
66     ASP_SER 2.21 3.15
67     ASP_THR 1.99 4.09
68     ASP_TRP 2.65 6.69
69     ASP_TYR 2.26 6.81
70     ASP_VAL 2.63 4.4
71     CYS_CYS 1.86 2.79
72     CYS_GLN 3 4.59
73     CYS_GLU 3.05 4.55
74     CYS_HIS 3.21 4.61
75     CYS_ILE 3.07 4.3
76     CYS_LEU 3.29 3.96
77     CYS_LYS 3.25 5.57
78     CYS_MET 3.33 4.98
79     CYS_PHE 3.16 5.26
80     CYS_PRO 3.21 3.43
81     CYS_SER 3.06 2.78
82     CYS_THR 2.95 3.67
83     CYS_TRP 3.19 6.08
84     CYS_TYR 3.03 6.59
85     CYS_VAL 3.17 3.86
86     GLN_GLN 2.49 5.52
87     GLN_GLU 2.44 5.4
88     GLN_HIS 2.64 5.75
89     GLN_ILE 2.66 5.24
90     GLN_LEU 2.97 5.21
91     GLN_LYS 2.05 6.97
92     GLN_MET 3 5.37
93     GLN_PHE 2.78 6.3
94     GLN_PRO 2.66 5.05
95     GLN_SER 2.47 4.12
96     GLN_THR 2.12 5.14
97     GLN_TRP 2.66 6.97
98     GLN_TYR 2.12 7.19
99     GLN_VAL 2.94 5.1
100     GLU_GLU 1.6 6.23
101     GLU_HIS 2.49 5.53
102     GLU_ILE 2.8 5.73
103     GLU_LEU 2.82 5.22
104     GLU_LYS 1.85 6.23
105     GLU_MET 2.83 5.69
106     GLU_PHE 2.36 6.21
107     GLU_PRO 2.77 5.04
108     GLU_SER 2.34 4.07
109     GLU_THR 2.37 4.95
110     GLU_TRP 2.7 7.04
111     GLU_TYR 2.34 7.19
112     GLU_VAL 2.8 5.23
113     HIS_HIS 2.64 6.68
114     HIS_ILE 3.1 5.87
115     HIS_LEU 2.9 5.43
116     HIS_LYS 2.75 6.36
117     HIS_MET 2.86 6.21
118     HIS_PHE 2.97 6.16
119     HIS_PRO 2.66 4.94
120     HIS_SER 2.64 4.42
121     HIS_THR 2.59 5.12
122     HIS_TRP 2.81 7.55
123     HIS_TYR 2.57 7.32
124     HIS_VAL 3.03 5.33
125     ILE_ILE 3.09 5.74
126     ILE_LEU 2.75 5.11
127     ILE_LYS 2.89 6.42
128     ILE_MET 3.06 5.51
129     ILE_PHE 3.09 6.2
130     ILE_PRO 3.17 4.88
131     ILE_SER 2.93 4.23
132     ILE_THR 3.18 5.16
133     ILE_TRP 2.99 7.06
134     ILE_TYR 3.09 7.03
135     ILE_VAL 2.52 5.22
136     LEU_LEU 2.95 4.64
137     LEU_LYS 2.23 5.88
138     LEU_MET 3.02 5.51
139     LEU_PHE 3 5.93
140     LEU_PRO 3.08 4.37
141     LEU_SER 2.86 3.6
142     LEU_THR 3.07 4.5
143     LEU_TRP 3.05 6.71
144     LEU_TYR 2.84 6.87
145     LEU_VAL 3.06 4.52
146     LYS_LYS 2.95 8.21
147     LYS_MET 3.04 5.94
148     LYS_PHE 2.43 6.7
149     LYS_PRO 2.71 6.24
150     LYS_SER 2.6 5.58
151     LYS_THR 2.6 6.01
152     LYS_TRP 2.89 7.21
153     LYS_TYR 2.63 7.49
154     LYS_VAL 3.23 6.11
155     MET_MET 2.13 6.2
156     MET_PHE 2.64 6.46
157     MET_PRO 2.72 5.21
158     MET_SER 3.07 4.08
159     MET_THR 2.76 4.94
160     MET_TRP 2.99 7.07
161     MET_TYR 3.03 7.14
162     MET_VAL 3.04 5.29
163     PHE_PHE 3.05 6.78
164     PHE_PRO 2.59 5.56
165     PHE_SER 2.94 5.12
166     PHE_THR 3.09 5.7
167     PHE_TRP 3.17 7.67
168     PHE_TYR 3.05 7.67
169     PHE_VAL 3.11 5.78
170     PRO_PRO 3.19 4.04
171     PRO_SER 2.79 3.29
172     PRO_THR 2.96 4.16
173     PRO_TRP 3.18 6.32
174     PRO_TYR 3 6.61
175     PRO_VAL 3.18 4.34
176     SER_SER 2.2 3.29
177     SER_THR 2.48 3.44
178     SER_TRP 2.4 5.76
179     SER_TYR 2.61 6.32
180     SER_VAL 2.79 3.72
181     THR_THR 2.29 4.39
182     THR_TRP 2.79 6.42
183     THR_TYR 2.55 6.55
184     THR_VAL 2.79 4.53
185     TRP_TRP 3.19 8.64
186     TRP_TYR 2.84 8.58
187     TRP_VAL 3.1 6.63
188     TYR_TYR 2.51 8.36
189     TYR_VAL 3.03 6.8
190     VAL_VAL 2.75 4.67