trunk/proteinstructure/contactTypes.dat

# Contact types definitions: 
#   contact types names in lines starting with '>', then the contact type name and last the type: either "multi" or "single"
#   then list of space separated atom names after each three letter aminoacid code
#   lines starting with # are comments
> ALL multi
TRP: CE2 CA C O CB CG CD1 CD2 CH2 CZ3 CZ2 CE3 NE1 N
CYS: SG CB O CA C N
GLN: CA CG N NE2 OE1 CD C O CB
ALA: CA C N CB O
VAL: CG1 CB O C CA N CG2
LEU: N CA C O CB CG CD2 CD1
ASP: N CB OD2 CG CA C O OD1
SER: C N CA O CB OG
PRO: O C CB CG CA CD N
THR: CA N C CG2 OG1 CB O
PHE: O CE2 CE1 CG C N CA CB CD2 CD1 CZ
ARG: NH2 CZ NE CD CG C CA N NH1 CB O
LYS: C CA N O CB CG CD CE NZ
MET: CA O C CB CE N CG SD
HIS: CE1 CD2 ND1 CG CB O C CA N NE2
GLY: N CA C O
ILE: CG2 CD1 O N CA C CB CG1
GLU: C N CA OE2 OE1 CD CG CB O
ASN: ND2 OD1 CB O CG C CA N
TYR: CD2 CD1 OH CZ CE2 N CA C O CB CG CE1
> BB multi
TRP: CA N C O
CYS: CA N C O
GLN: CA N C O
ALA: CA N C O
VAL: CA N C O
LEU: CA N C O
ASP: CA N C O
SER: CA N C O
PRO: CA N C O
THR: CA N C O
PHE: CA N C O
ARG: CA N C O
LYS: CA N C O
MET: CA N C O
HIS: CA N C O
GLY: CA N C O
ILE: CA N C O
GLU: CA N C O
ASN: CA N C O
TYR: CA N C O
> SC multi
TRP: CE2 CB CG CD1 CD2 CH2 CZ3 CZ2 CE3 NE1
CYS: SG CB
GLN: CG NE2 OE1 CD CB
ALA: CB
VAL: CG1 CB CG2
LEU: CB CG CD2 CD1
ASP: CB OD2 CG OD1
SER: CB OG
PRO: CB CG CD
THR: CG2 OG1 CB
PHE: CE2 CE1 CG CB CD2 CD1 CZ
ARG: NH2 CZ NE CD CG NH1 CB
LYS: CB CG CD CE NZ
MET: CB CE CG SD
HIS: CE1 CD2 ND1 CG CB NE2
GLY:
ILE: CG2 CD1 CB CG1
GLU: OE2 OE1 CD CG CB
ASN: ND2 OD1 CB CG
TYR: CD2 CD1 OH CZ CE2 CB CG CE1
> SC_CAGLY multi
TRP: CE2 CB CG CD1 CD2 CH2 CZ3 CZ2 CE3 NE1
CYS: SG CB
GLN: CG NE2 OE1 CD CB
ALA: CB
VAL: CG1 CB CG2
LEU: CB CG CD2 CD1
ASP: CB OD2 CG OD1
SER: CB OG
PRO: CB CG CD
THR: CG2 OG1 CB
PHE: CE2 CE1 CG CB CD2 CD1 CZ
ARG: NH2 CZ NE CD CG NH1 CB
LYS: CB CG CD CE NZ
MET: CB CE CG SD
HIS: CE1 CD2 ND1 CG CB NE2
GLY: CA
ILE: CG2 CD1 CB CG1
GLU: OE2 OE1 CD CG CB
ASN: ND2 OD1 CB CG
TYR: CD2 CD1 OH CZ CE2 CB CG CE1
> Ca single
TRP: CA
CYS: CA
GLN: CA
ALA: CA
VAL: CA
LEU: CA
ASP: CA
SER: CA
PRO: CA
THR: CA
PHE: CA
ARG: CA
LYS: CA
MET: CA
HIS: CA
GLY: CA
ILE: CA
GLU: CA
ASN: CA
TYR: CA
> Cb single
TRP: CB
CYS: CB
GLN: CB
ALA: CB
VAL: CB
LEU: CB
ASP: CB
SER: CB
PRO: CB
THR: CB
PHE: CB
ARG: CB
LYS: CB
MET: CB
HIS: CB
GLY: CA
ILE: CB
GLU: CB
ASN: CB
TYR: CB
> Cg single
TRP: CD2
CYS: SG
GLN: CG
ALA:
VAL: CG1
LEU: CG
ASP: CG
SER: OG
PRO: CG
THR: OG1
PHE: CG
ARG: NE
LYS: CD
MET: CG
HIS: CG
GLY:
ILE: CG1
ASN: CG
GLU: CG
TYR: CG
> C single
TRP: C
CYS: C
GLN: C
ALA: C
VAL: C
LEU: C
ASP: C
SER: C
PRO: C
THR: C
PHE: C
ARG: C
LYS: C
MET: C
HIS: C
GLY: C
ILE: C
GLU: C
ASN: C
TYR: C
Revision:	492
Committed:	Wed Jan 2 13:18:57 2008 UTC (16 years, 9 months ago) by duarte
File size:	2657 byte(s)
Log Message:	Copied the aglappe-jung branch into trunk.
Line	User	Rev	File contents
1	duarte	326	# Contact types definitions:
2			# contact types names in lines starting with '>', then the contact type name and last the type: either "multi" or "single"
3			# then list of space separated atom names after each three letter aminoacid code
4			# lines starting with # are comments
5			> ALL multi
6			TRP: CE2 CA C O CB CG CD1 CD2 CH2 CZ3 CZ2 CE3 NE1 N
7			CYS: SG CB O CA C N
8			GLN: CA CG N NE2 OE1 CD C O CB
9			ALA: CA C N CB O
10			VAL: CG1 CB O C CA N CG2
11			LEU: N CA C O CB CG CD2 CD1
12			ASP: N CB OD2 CG CA C O OD1
13			SER: C N CA O CB OG
14			PRO: O C CB CG CA CD N
15			THR: CA N C CG2 OG1 CB O
16			PHE: O CE2 CE1 CG C N CA CB CD2 CD1 CZ
17			ARG: NH2 CZ NE CD CG C CA N NH1 CB O
18			LYS: C CA N O CB CG CD CE NZ
19			MET: CA O C CB CE N CG SD
20			HIS: CE1 CD2 ND1 CG CB O C CA N NE2
21			GLY: N CA C O
22			ILE: CG2 CD1 O N CA C CB CG1
23			GLU: C N CA OE2 OE1 CD CG CB O
24			ASN: ND2 OD1 CB O CG C CA N
25			TYR: CD2 CD1 OH CZ CE2 N CA C O CB CG CE1
26			> BB multi
27			TRP: CA N C O
28			CYS: CA N C O
29			GLN: CA N C O
30			ALA: CA N C O
31			VAL: CA N C O
32			LEU: CA N C O
33			ASP: CA N C O
34			SER: CA N C O
35			PRO: CA N C O
36			THR: CA N C O
37			PHE: CA N C O
38			ARG: CA N C O
39			LYS: CA N C O
40			MET: CA N C O
41			HIS: CA N C O
42			GLY: CA N C O
43			ILE: CA N C O
44			GLU: CA N C O
45			ASN: CA N C O
46			TYR: CA N C O
47			> SC multi
48			TRP: CE2 CB CG CD1 CD2 CH2 CZ3 CZ2 CE3 NE1
49			CYS: SG CB
50			GLN: CG NE2 OE1 CD CB
51			ALA: CB
52			VAL: CG1 CB CG2
53			LEU: CB CG CD2 CD1
54			ASP: CB OD2 CG OD1
55			SER: CB OG
56			PRO: CB CG CD
57			THR: CG2 OG1 CB
58			PHE: CE2 CE1 CG CB CD2 CD1 CZ
59			ARG: NH2 CZ NE CD CG NH1 CB
60			LYS: CB CG CD CE NZ
61			MET: CB CE CG SD
62			HIS: CE1 CD2 ND1 CG CB NE2
63			GLY:
64			ILE: CG2 CD1 CB CG1
65			GLU: OE2 OE1 CD CG CB
66			ASN: ND2 OD1 CB CG
67			TYR: CD2 CD1 OH CZ CE2 CB CG CE1
68	filippis	407	> SC_CAGLY multi
69			TRP: CE2 CB CG CD1 CD2 CH2 CZ3 CZ2 CE3 NE1
70			CYS: SG CB
71			GLN: CG NE2 OE1 CD CB
72			ALA: CB
73			VAL: CG1 CB CG2
74			LEU: CB CG CD2 CD1
75			ASP: CB OD2 CG OD1
76			SER: CB OG
77			PRO: CB CG CD
78			THR: CG2 OG1 CB
79			PHE: CE2 CE1 CG CB CD2 CD1 CZ
80			ARG: NH2 CZ NE CD CG NH1 CB
81			LYS: CB CG CD CE NZ
82			MET: CB CE CG SD
83			HIS: CE1 CD2 ND1 CG CB NE2
84			GLY: CA
85			ILE: CG2 CD1 CB CG1
86			GLU: OE2 OE1 CD CG CB
87			ASN: ND2 OD1 CB CG
88			TYR: CD2 CD1 OH CZ CE2 CB CG CE1
89	duarte	326	> Ca single
90			TRP: CA
91			CYS: CA
92			GLN: CA
93			ALA: CA
94			VAL: CA
95			LEU: CA
96			ASP: CA
97			SER: CA
98			PRO: CA
99			THR: CA
100			PHE: CA
101			ARG: CA
102			LYS: CA
103			MET: CA
104			HIS: CA
105			GLY: CA
106			ILE: CA
107			GLU: CA
108			ASN: CA
109			TYR: CA
110			> Cb single
111			TRP: CB
112			CYS: CB
113			GLN: CB
114			ALA: CB
115			VAL: CB
116			LEU: CB
117			ASP: CB
118			SER: CB
119			PRO: CB
120			THR: CB
121			PHE: CB
122			ARG: CB
123			LYS: CB
124			MET: CB
125			HIS: CB
126			GLY: CA
127			ILE: CB
128			GLU: CB
129			ASN: CB
130			TYR: CB
131			> Cg single
132			TRP: CD2
133			CYS: SG
134			GLN: CG
135			ALA:
136			VAL: CG1
137			LEU: CG
138			ASP: CG
139			SER: OG
140			PRO: CG
141			THR: OG1
142			PHE: CG
143			ARG: NE
144			LYS: CD
145			MET: CG
146			HIS: CG
147			GLY:
148			ILE: CG1
149			ASN: CG
150			GLU: CG
151			TYR: CG
152			> C single
153			TRP: C
154			CYS: C
155			GLN: C
156			ALA: C
157			VAL: C
158			LEU: C
159			ASP: C
160			SER: C
161			PRO: C
162			THR: C
163			PHE: C
164			ARG: C
165			LYS: C
166			MET: C
167			HIS: C
168			GLY: C
169			ILE: C
170			GLU: C
171			ASN: C
172			TYR: C