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Fix sgm files to match frg file charges (they had old amber charges)

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HIP_N,ARG_N,LYS_N,THR_N only
This commit is contained in:
Kurt Glaesmann 2009-12-08 18:51:27 +00:00
parent cc02aaff8c
commit 2e8dfdb6cc
4 changed files with 86 additions and 86 deletions
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52
src/data/amber_s/ARG_N.sgm
View file

@ -4,57 +4,57 @@ $ARG_N
26 25 43 57 4 0 1 1
0.000000
1 N 0 0 0 1 1
N3 -0.263000 0.000000
N3 0.130500 0.000000
22H 0 0 0 1 1
H 0.312000 0.000000
H 0.208300 0.000000
33H 0 0 0 1 1
H 0.312000 0.000000
H 0.208300 0.000000
44H 0 0 0 1 1
H 0.312000 0.000000
H 0.208300 0.000000
5 CA 0 0 0 1 1
CT 0.151000 0.000000
CT -0.022300 0.000000
6 HA 0 0 0 1 1
HP 0.048000 0.000000
HP 0.124200 0.000000
7 CB 0 0 0 1 1
CT -0.080000 0.000000
CT -0.011800 0.000000
82HB 0 0 0 1 1
HC 0.056000 0.000000
HC 0.022600 0.000000
93HB 0 0 0 1 1
HC 0.056000 0.000000
HC 0.022600 0.000000
10 CG 0 0 0 1 1
CT -0.103000 0.000000
CT 0.023600 0.000000
112HG 0 0 0 1 1
HC 0.074000 0.000000
HC 0.030900 0.000000
123HG 0 0 0 1 1
HC 0.074000 0.000000
HC 0.030900 0.000000
13 CD 0 0 0 1 1
CT -0.228000 0.000000
CT 0.093500 0.000000
142HD 0 0 0 1 1
H1 0.133000 0.000000
H1 0.052700 0.000000
153HD 0 0 0 1 1
H1 0.133000 0.000000
H1 0.052700 0.000000
16 NE 0 1 0 1 1
N2 -0.324000 0.000000
N2 -0.565000 0.000000
17 HE 0 0 0 1 1
H 0.269000 0.000000
H 0.359200 0.000000
18 CZ 0 1 0 1 1
CA 0.760000 0.000000
CA 0.828100 0.000000
19 NH1 0 1 0 1 1
N2 -0.624000 0.000000
N2 -0.869300 0.000000
202HH1 0 0 0 1 1
H 0.361000 0.000000
H 0.449400 0.000000
213HH1 0 0 0 1 1
H 0.361000 0.000000
H 0.449400 0.000000
22 NH2 0 1 0 1 1
N2 -0.624000 0.000000
N2 -0.869300 0.000000
232HH2 0 0 0 1 1
H 0.361000 0.000000
H 0.449400 0.000000
243HH2 0 0 0 1 1
H 0.361000 0.000000
H 0.449400 0.000000
25 C 2 1 0 1 1
C 0.616000 0.000000
C 0.721400 0.000000
26 O 0 0 0 1 1
O -0.504000 0.000000
O -0.601300 0.000000
1 1 2 0 0
0.000000 0.00000E+00
2 1 3 0 0

40
src/data/amber_s/HIP_N.sgm
View file

@ -4,45 +4,45 @@ $HIP_N
20 20 34 47 5 0 1 1
0.000000
1 N 0 0 0 1 1
N3 -0.263000 0.000000
N3 0.256000 0.000000
22H 0 0 0 1 1
H 0.312000 0.000000
H 0.170400 0.000000
33H 0 0 0 1 1
H 0.312000 0.000000
H 0.170400 0.000000
44H 0 0 0 1 1
H 0.312000 0.000000
H 0.170400 0.000000
5 CA 0 0 0 1 1
CT 0.151000 0.000000
CT 0.058100 0.000000
6 HA 0 0 0 1 1
HP 0.048000 0.000000
HP 0.104700 0.000000
7 CB 0 0 0 1 1
CT -0.098000 0.000000
CT 0.048400 0.000000
82HB 0 0 0 1 1
HC 0.086000 0.000000
HC 0.053100 0.000000
93HB 0 0 0 1 1
HC 0.086000 0.000000
HC 0.053100 0.000000
10 CG 0 1 0 1 1
CC 0.058000 0.000000
CC -0.023600 0.000000
11 ND1 0 1 0 1 1
NA -0.058000 0.000000
NA -0.151000 0.000000
12 HD1 0 0 0 1 1
H 0.306000 0.000000
H 0.382100 0.000000
13 CE1 0 1 0 1 1
CR 0.114000 0.000000
CR -0.001100 0.000000
14 HE1 0 0 0 1 1
H5 0.158000 0.000000
H5 0.264500 0.000000
15 NE2 0 1 0 1 1
NA -0.058000 0.000000
NA -0.173900 0.000000
16 HE2 0 0 0 1 1
H 0.306000 0.000000
H 0.392100 0.000000
17 CD2 0 1 0 1 1
CW -0.037000 0.000000
CW -0.143300 0.000000
18 HD2 0 0 0 1 1
H4 0.153000 0.000000
H4 0.249500 0.000000
19 C 2 1 0 1 1
C 0.616000 0.000000
C 0.721400 0.000000
20 O 0 0 0 1 1
O -0.504000 0.000000
O -0.601300 0.000000
1 1 2 0 0
0.000000 0.00000E+00
2 1 3 0 0

48
src/data/amber_s/LYS_N.sgm
View file

@ -4,53 +4,53 @@ $LYS_N
24 23 43 57 0 0 1 1
0.000000
1 N 0 0 0 1 1
N3 -0.263000 0.000000
N3 0.096600 0.000000
22H 0 0 0 1 1
H 0.312000 0.000000
H 0.216500 0.000000
33H 0 0 0 1 1
H 0.312000 0.000000
H 0.216500 0.000000
44H 0 0 0 1 1
H 0.312000 0.000000
H 0.216500 0.000000
5 CA 0 0 0 1 1
CT 0.151000 0.000000
CT -0.001500 0.000000
6 HA 0 0 0 1 1
HP 0.048000 0.000000
HP 0.118000 0.000000
7 CB 0 0 0 1 1
CT -0.098000 0.000000
CT 0.021200 0.000000
82HB 0 0 0 1 1
HC 0.038000 0.000000
HC 0.028300 0.000000
93HB 0 0 0 1 1
HC 0.038000 0.000000
HC 0.028300 0.000000
10 CG 0 0 0 1 1
CT -0.160000 0.000000
CT -0.004800 0.000000
112HG 0 0 0 1 1
HC 0.116000 0.000000
HC 0.012100 0.000000
123HG 0 0 0 1 1
HC 0.116000 0.000000
HC 0.012100 0.000000
13 CD 0 0 0 1 1
CT -0.180000 0.000000
CT -0.060800 0.000000
142HD 0 0 0 1 1
HC 0.122000 0.000000
HC 0.063300 0.000000
153HD 0 0 0 1 1
HC 0.122000 0.000000
HC 0.063300 0.000000
16 CE 0 0 0 1 1
CT -0.038000 0.000000
CT -0.018100 0.000000
172HE 0 0 0 1 1
HP 0.098000 0.000000
HP 0.117100 0.000000
183HE 0 0 0 1 1
HP 0.098000 0.000000
HP 0.117100 0.000000
19 NZ 0 0 0 1 1
N3 -0.138000 0.000000
N3 -0.376400 0.000000
202HZ 0 0 0 1 1
H 0.294000 0.000000
H 0.338200 0.000000
213HZ 0 0 0 1 1
H 0.294000 0.000000
H 0.338200 0.000000
224HZ 0 0 0 1 1
H 0.294000 0.000000
H 0.338200 0.000000
23 C 2 1 0 1 1
C 0.616000 0.000000
C 0.721400 0.000000
24 O 0 0 0 1 1
O -0.504000 0.000000
O -0.601300 0.000000
1 1 2 0 0
0.000000 0.00000E+00
2 1 3 0 0

32
src/data/amber_s/THR_N.sgm
View file

@ -4,37 +4,37 @@ $THR_N
16 15 26 33 0 0 1 1
0.000000
1 N 0 0 0 1 1
N3 -0.263000 0.000000
N3 0.181200 0.000000
22H 0 0 0 1 1
H 0.312000 0.000000
H 0.193400 0.000000
33H 0 0 0 1 1
H 0.312000 0.000000
H 0.193400 0.000000
44H 0 0 0 1 1
H 0.312000 0.000000
H 0.193400 0.000000
5 CA 0 0 0 1 1
CT 0.151000 0.000000
CT 0.003400 0.000000
6 HA 0 0 0 1 1
HP 0.048000 0.000000
HP 0.108700 0.000000
7 CB 0 0 0 1 1
CT 0.170000 0.000000
CT 0.451400 0.000000
8 HB 0 0 0 1 1
H1 0.082000 0.000000
H1 -0.032300 0.000000
9 CG2 0 0 0 1 1
CT -0.191000 0.000000
CT -0.255400 0.000000
102HG2 0 0 0 1 1
HC 0.065000 0.000000
HC 0.062700 0.000000
113HG2 0 0 0 1 1
HC 0.065000 0.000000
HC 0.062700 0.000000
124HG2 0 0 0 1 1
HC 0.065000 0.000000
HC 0.062700 0.000000
13 OG1 0 0 0 1 1
OH -0.550000 0.000000
OH -0.676400 0.000000
14 HG1 0 0 0 1 1
HO 0.310000 0.000000
HO 0.407000 0.000000
15 C 2 1 0 1 1
C 0.616000 0.000000
C 0.616300 0.000000
16 O 0 0 0 1 1
O -0.504000 0.000000
O -0.572200 0.000000
1 1 2 0 0
0.000000 0.00000E+00
2 1 3 0 0