trunk/proteinstructure/aapairsBounds.dat

ALA_ALA 3.3     0
ALA_ARG 2.94    5.16
ALA_ASN 3.12    2.27
ALA_ASP 2.85    2.22
ALA_CYS 3.3     1.6
ALA_GLN 3.09    3.37
ALA_GLU 2.71    3.3
ALA_HIS 2.89    3.33
ALA_ILE 3.21    3.19
ALA_LEU 3.02    2.45
ALA_LYS 2.98    4.66
ALA_MET 3.14    3.86
ALA_PHE 3.17    3.99
ALA_PRO 3.1     2.26
ALA_SER 3.07    1.99
ALA_THR 3.1     2.3
ALA_TRP 3.24    4.84
ALA_TYR 3.08    5.35
ALA_VAL 3.15    2.42
ARG_ARG 2.54    8.57
ARG_ASN 2.49    6.97
ARG_ASP 2.17    6.66
ARG_CYS 3.21    6.2
ARG_GLN 2.41    7.29
ARG_GLU 2.24    6.93
ARG_HIS 2.7     7.41
ARG_ILE 2.85    7.14
ARG_LEU 2.72    6.61
ARG_LYS 2.61    8.19
ARG_MET 2.95    7.4
ARG_PHE 2.81    7.74
ARG_PRO 3.04    7.2
ARG_SER 2.48    6.15
ARG_THR 2.63    6.85
ARG_TRP 2.98    8.54
ARG_TYR 2.45    8.37
ARG_VAL 2.59    6.85
ASN_ASN 2.5     4.25
ASN_ASP 2.68    4.2
ASN_CYS 3.05    3.49
ASN_GLN 2.46    4.99
ASN_GLU 2.3     5.04
ASN_HIS 2.61    5.05
ASN_ILE 3.04    4.91
ASN_LEU 3       4.43
ASN_LYS 2.48    6.07
ASN_MET 2.53    5.18
ASN_PHE 3.01    5.67
ASN_PRO 2.96    4.2
ASN_SER 1.94    3.39
ASN_THR 2.23    4.22
ASN_TRP 2.79    6.67
ASN_TYR 2.55    6.89
ASN_VAL 2.92    4.39
ASP_ASP 2.23    4.12
ASP_CYS 3.12    3.73
ASP_GLN 2.3     5.05
ASP_GLU 2.27    4.93
ASP_HIS 2.36    5.07
ASP_ILE 2.71    5.11
ASP_LEU 2.85    4.45
ASP_LYS 2.03    5.9
ASP_MET 2.92    5.33
ASP_PHE 3.02    5.79
ASP_PRO 2.88    3.95
ASP_SER 2.21    3.15
ASP_THR 1.99    4.09
ASP_TRP 2.65    6.69
ASP_TYR 2.26    6.81
ASP_VAL 2.63    4.4
CYS_CYS 1.86    2.79
CYS_GLN 3       4.59
CYS_GLU 3.05    4.55
CYS_HIS 3.21    4.61
CYS_ILE 3.07    4.3
CYS_LEU 3.29    3.96
CYS_LYS 3.25    5.57
CYS_MET 3.33    4.98
CYS_PHE 3.16    5.26
CYS_PRO 3.21    3.43
CYS_SER 3.06    2.78
CYS_THR 2.95    3.67
CYS_TRP 3.19    6.08
CYS_TYR 3.03    6.59
CYS_VAL 3.17    3.86
GLN_GLN 2.49    5.52
GLN_GLU 2.44    5.4
GLN_HIS 2.64    5.75
GLN_ILE 2.66    5.24
GLN_LEU 2.97    5.21
GLN_LYS 2.05    6.97
GLN_MET 3       5.37
GLN_PHE 2.78    6.3
GLN_PRO 2.66    5.05
GLN_SER 2.47    4.12
GLN_THR 2.12    5.14
GLN_TRP 2.66    6.97
GLN_TYR 2.12    7.19
GLN_VAL 2.94    5.1
GLU_GLU 1.6     6.23
GLU_HIS 2.49    5.53
GLU_ILE 2.8     5.73
GLU_LEU 2.82    5.22
GLU_LYS 1.85    6.23
GLU_MET 2.83    5.69
GLU_PHE 2.36    6.21
GLU_PRO 2.77    5.04
GLU_SER 2.34    4.07
GLU_THR 2.37    4.95
GLU_TRP 2.7     7.04
GLU_TYR 2.34    7.19
GLU_VAL 2.8     5.23
HIS_HIS 2.64    6.68
HIS_ILE 3.1     5.87
HIS_LEU 2.9     5.43
HIS_LYS 2.75    6.36
HIS_MET 2.86    6.21
HIS_PHE 2.97    6.16
HIS_PRO 2.66    4.94
HIS_SER 2.64    4.42
HIS_THR 2.59    5.12
HIS_TRP 2.81    7.55
HIS_TYR 2.57    7.32
HIS_VAL 3.03    5.33
ILE_ILE 3.09    5.74
ILE_LEU 2.75    5.11
ILE_LYS 2.89    6.42
ILE_MET 3.06    5.51
ILE_PHE 3.09    6.2
ILE_PRO 3.17    4.88
ILE_SER 2.93    4.23
ILE_THR 3.18    5.16
ILE_TRP 2.99    7.06
ILE_TYR 3.09    7.03
ILE_VAL 2.52    5.22
LEU_LEU 2.95    4.64
LEU_LYS 2.23    5.88
LEU_MET 3.02    5.51
LEU_PHE 3       5.93
LEU_PRO 3.08    4.37
LEU_SER 2.86    3.6
LEU_THR 3.07    4.5
LEU_TRP 3.05    6.71
LEU_TYR 2.84    6.87
LEU_VAL 3.06    4.52
LYS_LYS 2.95    8.21
LYS_MET 3.04    5.94
LYS_PHE 2.43    6.7
LYS_PRO 2.71    6.24
LYS_SER 2.6     5.58
LYS_THR 2.6     6.01
LYS_TRP 2.89    7.21
LYS_TYR 2.63    7.49
LYS_VAL 3.23    6.11
MET_MET 2.13    6.2
MET_PHE 2.64    6.46
MET_PRO 2.72    5.21
MET_SER 3.07    4.08
MET_THR 2.76    4.94
MET_TRP 2.99    7.07
MET_TYR 3.03    7.14
MET_VAL 3.04    5.29
PHE_PHE 3.05    6.78
PHE_PRO 2.59    5.56
PHE_SER 2.94    5.12
PHE_THR 3.09    5.7
PHE_TRP 3.17    7.67
PHE_TYR 3.05    7.67
PHE_VAL 3.11    5.78
PRO_PRO 3.19    4.04
PRO_SER 2.79    3.29
PRO_THR 2.96    4.16
PRO_TRP 3.18    6.32
PRO_TYR 3       6.61
PRO_VAL 3.18    4.34
SER_SER 2.2     3.29
SER_THR 2.48    3.44
SER_TRP 2.4     5.76
SER_TYR 2.61    6.32
SER_VAL 2.79    3.72
THR_THR 2.29    4.39
THR_TRP 2.79    6.42
THR_TYR 2.55    6.55
THR_VAL 2.79    4.53
TRP_TRP 3.19    8.64
TRP_TYR 2.84    8.58
TRP_VAL 3.1     6.63
TYR_TYR 2.51    8.36
TYR_VAL 3.03    6.8
VAL_VAL 2.75    4.67
Revision:	335
Committed:	Tue Oct 2 14:59:28 2007 UTC (17 years 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	File contents
1	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