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HEAD
Fix load_lj_pair_params2 for MIC
[alexxy/gromacs.git]
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aminoacids.hdb
1
ACE 1
2
3 4 HH3 CH3 C O
3
ALA 3
4
1 1 H N -C CA
5
1 5 HA CA N C CB
6
3 4 HB CB CA N
7
ARG 8
8
1 1 H N -C CA
9
1 5 HA CA N C CB
10
2 6 HB CB CG CA
11
2 6 HG CG CD CB
12
2 6 HD CD NE CG
13
1 1 HE NE CD CZ
14
2 3 HH1 NH1 CZ NE
15
2 3 HH2 NH2 CZ NE
16
ARGN 8
17
1 1 H N -C CA
18
1 5 HA CA N C CB
19
2 6 HB CB CG CA
20
2 6 HG CG CD CB
21
2 6 HD CD NE CG
22
1 1 HE NE CD CZ
23
1 2 HH1 NH1 CZ NE
24
2 3 HH2 NH2 CZ NE
25
ASN 4
26
1 1 H N -C CA
27
1 5 HA CA N C CB
28
2 6 HB CB CG CA
29
2 3 HD2 ND2 CG CB
30
ASP 3
31
1 1 H N -C CA
32
1 5 HA CA N C CB
33
2 6 HB CB CG CA
34
ASPH 4
35
1 1 H N -C CA
36
1 5 HA CA N C CB
37
2 6 HB CB CG CA
38
1 2 HD2 OD2 CG CB
39
CYS2 3
40
1 1 H N -C CA
41
1 5 HA CA N C CB
42
2 6 HB CB SG CA
43
CYSH 4
44
1 1 H N -C CA
45
1 5 HA CA N C CB
46
2 6 HB CB SG CA
47
1 2 HG SG CB CA
48
GLN 5
49
1 1 H N -C CA
50
1 5 HA CA N C CB
51
2 6 HB CB CG CA
52
2 6 HG CG CD CB
53
2 3 HE2 NE2 CD CG
54
GLU 4
55
1 1 H N -C CA
56
1 5 HA CA N C CB
57
2 6 HB CB CG CA
58
2 6 HG CG CD CB
59
GLUH 5
60
1 1 H N -C CA
61
1 5 HA CA N C CB
62
2 6 HB CB CG CA
63
2 6 HG CG CD CB
64
1 2 HE2 OE2 CD CG
65
GLY 2
66
1 1 H N -C CA
67
2 6 HA CA C N
68
HIS1 6
69
1 1 H N -C CA
70
1 5 HA CA N C CB
71
2 6 HB CB CG CA
72
1 1 HD2 CD2 CG NE2
73
1 1 HE1 CE1 ND1 NE2
74
1 1 HD1 ND1 CG CE1
75
HISA 6
76
1 1 H N -C CA
77
1 5 HA CA N C CB
78
2 6 HB CB CG CA
79
1 1 HD2 CD2 CG NE2
80
1 1 HE1 CE1 ND1 NE2
81
1 1 HD1 ND1 CG CE1
82
HISB 6
83
1 1 H N -C CA
84
2 6 HB CB CG CA
85
1 5 HA CA N C CB
86
1 1 HE2 NE2 CE1 CD2
87
1 1 HD2 CD2 CG NE2
88
1 1 HE1 CE1 ND1 NE2
89
HISH 7
90
1 1 H N -C CA
91
1 5 HA CA N C CB
92
2 6 HB CB CG CA
93
1 1 HD2 CD2 CG NE2
94
1 1 HE1 CE1 ND1 NE2
95
1 1 HD1 ND1 CG CE1
96
1 1 HE2 NE2 CE1 CD2
97
HOH 1
98
2 7 HW OW
99
ILE 6
100
1 1 H N -C CA
101
1 5 HA CA N C CB
102
1 5 HB CB CA CG1 CG2
103
2 6 HG1 CG1 CD CB
104
3 4 HG2 CG2 CB CA
105
3 4 HD CD CG1 CB
106
LEU 6
107
1 1 H N -C CA
108
1 5 HA CA N C CB
109
2 6 HB CB CG CA
110
1 5 HG CG CB CD1 CD2
111
3 4 HD1 CD1 CG CB
112
3 4 HD2 CD2 CG CB
113
LYS 7
114
1 1 H N -C CA
115
1 5 HA CA N C CB
116
2 6 HB CB CG CA
117
2 6 HG CG CD CB
118
2 6 HD CD CE CG
119
2 6 HE CE NZ CD
120
2 4 HZ NZ CE CD
121
LYSH 7
122
1 1 H N -C CA
123
1 5 HA CA N C CB
124
2 6 HB CB CG CA
125
2 6 HG CG CD CB
126
2 6 HD CD CE CG
127
2 6 HE CE NZ CD
128
3 4 HZ NZ CE CD
129
MET 5
130
1 1 H N -C CA
131
1 5 HA CA N C CB
132
2 6 HB CB CG CA
133
2 6 HG CG SD CB
134
3 4 HE CE SD CG
135
NAC 2
136
1 1 H N -C CA
137
3 4 HA CA N -C
138
NH2 1
139
2 3 H N -C -CA
140
PHE 8
141
1 1 H N -C CA
142
1 5 HA CA N C CB
143
2 6 HB CB CG CA
144
1 1 HD1 CD1 CG CE1
145
1 1 HD2 CD2 CG CE2
146
1 1 HE1 CE1 CD1 CZ
147
1 1 HE2 CE2 CD2 CZ
148
1 1 HZ CZ CE1 CE2
149
PRO 4
150
1 5 HA CA N C CB
151
2 6 HB CB CG CA
152
2 6 HG CG CD CB
153
2 6 HD CD N CG
154
SER 4
155
1 1 H N -C CA
156
1 5 HA CA N C CB
157
2 6 HB CB OG CA
158
1 2 HG OG CB CA
159
THR 5
160
1 1 H N -C CA
161
1 5 HA CA N C CB
162
1 5 HB CB CA OG1 CG2
163
1 2 HG1 OG1 CB CA
164
3 4 HG2 CG2 CB CA
165
TRP 9
166
1 1 H N -C CA
167
1 5 HA CA N C CB
168
2 6 HB CB CG CA
169
1 1 HD1 CD1 NE1 CG
170
1 1 HE1 NE1 CD1 CE2
171
1 1 HE3 CE3 CD2 CZ3
172
1 1 HZ3 CZ3 CE3 CH2
173
1 1 HH2 CH2 CZ3 CZ2
174
1 1 HZ2 CZ2 CE2 CH2
175
TYR 8
176
1 1 H N -C CA
177
1 5 HA CA N C CB
178
2 6 HB CB CG CA
179
1 1 HD1 CD1 CG CE1
180
1 1 HD2 CD2 CG CE2
181
1 1 HE1 CE1 CD1 CZ
182
1 1 HE2 CE2 CD2 CZ
183
1 2 HH OH CZ CE1
184
VAL 5
185
1 1 H N -C CA
186
1 5 HA CA N C CB
187
1 5 HB CB CA CG1 CG2
188
3 4 HG1 CG1 CB CA
189
3 4 HG2 CG2 CB CA
biod.pnpi.spb.ru / alexxy / gromacs.git / blob