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Make all residues a single charge group

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This commit is contained in:
Tjerk Straatsma 2004-12-08 18:53:26 +00:00
parent 7f706927ff
commit 5aad71bf08
79 changed files with 967 additions and 967 deletions
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2
src/data/amber_s/ACE_N.sgm
View file

@ -1,4 +1,4 @@
$ACE_N
$ACE_N
4.600000
6 5 7 3 0 0 1
0.000000

14
src/data/amber_s/ALA.sgm
View file

@ -1,4 +1,4 @@
$ALA
$ALA
4.600000
10 9 14 15 0 1 1
0.000000
@ -10,17 +10,17 @@ $ALA
CT 0.033700 0.000000
4 HA 0 0 0 1 1
H1 0.082300 0.000000
5 CB 0 0 0 2 2
5 CB 0 0 0 1 1
CT -0.182500 0.000000
62HB 0 0 0 2 2
62HB 0 0 0 1 1
HC 0.060300 0.000000
73HB 0 0 0 2 2
73HB 0 0 0 1 1
HC 0.060300 0.000000
84HB 0 0 0 2 2
84HB 0 0 0 1 1
HC 0.060300 0.000000
9 C 2 1 0 3 3
9 C 2 1 0 1 1
C 0.597300 0.000000
10 O 0 0 0 3 3
10 O 0 0 0 1 1
O -0.567900 0.000000
1 1 2 0 0
0.000000 0.00000E+00

16
src/data/amber_s/ALA_C.sgm
View file

@ -1,4 +1,4 @@
$ALA_C
$ALA_C
4.600000
11 10 16 18 1 0 1
0.000000
@ -10,19 +10,19 @@ $ALA_C
CT -0.174700 0.000000
4 HA 0 0 0 1 1
H1 0.106700 0.000000
5 CB 0 0 0 2 2
5 CB 0 0 0 1 1
CT -0.209300 0.000000
62HB 0 0 0 2 2
62HB 0 0 0 1 1
HC 0.076400 0.000000
73HB 0 0 0 2 2
73HB 0 0 0 1 1
HC 0.076400 0.000000
84HB 0 0 0 2 2
84HB 0 0 0 1 1
HC 0.076400 0.000000
9 C 0 1 0 3 3
9 C 0 1 0 1 1
C 0.773100 0.000000
10 O 0 0 0 3 3
10 O 0 0 0 1 1
O2 -0.805500 0.000000
11 OXT 0 0 0 3 3
11 OXT 0 0 0 1 1
O2 -0.805500 0.000000
1 1 2 0 0
0.000000 0.00000E+00

14
src/data/amber_s/ALA_N.sgm
View file

@ -1,4 +1,4 @@
$ALA_N
$ALA_N
4.600000
12 11 19 21 0 0 1
0.000000
@ -14,17 +14,17 @@ $ALA_N
CT 0.096200 0.000000
6 HA 0 0 0 1 1
HP 0.088900 0.000000
7 CB 0 0 0 2 2
7 CB 0 0 0 1 1
CT -0.059700 0.000000
82HB 0 0 0 2 2
82HB 0 0 0 1 1
HC 0.030000 0.000000
93HB 0 0 0 2 2
93HB 0 0 0 1 1
HC 0.030000 0.000000
104HB 0 0 0 2 2
104HB 0 0 0 1 1
HC 0.030000 0.000000
11 C 2 1 0 3 3
11 C 2 1 0 1 1
C 0.616300 0.000000
12 O 0 0 0 3 3
12 O 0 0 0 1 1
O -0.572200 0.000000
1 1 2 0 0
0.000000 0.00000E+00

42
src/data/amber_s/ARG.sgm
View file

@ -1,4 +1,4 @@
$ARG
$ARG
4.600000
24 23 38 51 4 6 1
0.000000
@ -10,45 +10,45 @@ $ARG
CT -0.263700 0.000000
4 HA 0 0 0 1 1
H1 0.156000 0.000000
5 CB 0 0 0 2 2
5 CB 0 0 0 1 1
CT -0.000700 0.000000
62HB 0 0 0 2 2
62HB 0 0 0 1 1
HC 0.032700 0.000000
73HB 0 0 0 2 2
73HB 0 0 0 1 1
HC 0.032700 0.000000
8 CG 0 0 0 2 2
8 CG 0 0 0 1 1
CT 0.039000 0.000000
92HG 0 0 0 2 2
92HG 0 0 0 1 1
HC 0.028500 0.000000
103HG 0 0 0 2 2
103HG 0 0 0 1 1
HC 0.028500 0.000000
11 CD 0 0 0 2 2
11 CD 0 0 0 1 1
CT 0.048600 0.000000
122HD 0 0 0 2 2
122HD 0 0 0 1 1
H1 0.068700 0.000000
133HD 0 0 0 2 2
133HD 0 0 0 1 1
H1 0.068700 0.000000
14 NE 0 1 0 2 2
14 NE 0 1 0 1 1
N2 -0.529500 0.000000
15 HE 0 0 0 2 2
15 HE 0 0 0 1 1
H 0.345600 0.000000
16 CZ 0 1 0 2 2
16 CZ 0 1 0 1 1
CA 0.807600 0.000000
17 NH1 0 1 0 2 2
17 NH1 0 1 0 1 1
N2 -0.862700 0.000000
182HH1 0 0 0 2 2
182HH1 0 0 0 1 1
H 0.447800 0.000000
193HH1 0 0 0 2 2
193HH1 0 0 0 1 1
H 0.447800 0.000000
20 NH2 0 1 0 2 2
20 NH2 0 1 0 1 1
N2 -0.862700 0.000000
212HH2 0 0 0 2 2
212HH2 0 0 0 1 1
H 0.447800 0.000000
223HH2 0 0 0 2 2
223HH2 0 0 0 1 1
H 0.447800 0.000000
23 C 2 1 0 3 3
23 C 2 1 0 1 1
C 0.734100 0.000000
24 O 0 0 0 3 3
24 O 0 0 0 1 1
O -0.589400 0.000000
1 1 2 0 0
0.000000 0.00000E+00

44
src/data/amber_s/ARG_C.sgm
View file

@ -1,4 +1,4 @@
$ARG_C
$ARG_C
4.600000
25 24 40 54 5 0 1
0.000000
@ -10,47 +10,47 @@ $ARG_C
CT -0.306800 0.000000
4 HA 0 0 0 1 1
H1 0.144700 0.000000
5 CB 0 0 0 2 2
5 CB 0 0 0 1 1
CT -0.037400 0.000000
62HB 0 0 0 2 2
62HB 0 0 0 1 1
HC 0.037100 0.000000
73HB 0 0 0 2 2
73HB 0 0 0 1 1
HC 0.037100 0.000000
8 CG 0 0 0 2 2
8 CG 0 0 0 1 1
CT 0.074400 0.000000
92HG 0 0 0 2 2
92HG 0 0 0 1 1
HC 0.018500 0.000000
103HG 0 0 0 2 2
103HG 0 0 0 1 1
HC 0.018500 0.000000
11 CD 0 0 0 2 2
11 CD 0 0 0 1 1
CT 0.111400 0.000000
122HD 0 0 0 2 2
122HD 0 0 0 1 1
H1 0.046800 0.000000
133HD 0 0 0 2 2
133HD 0 0 0 1 1
H1 0.046800 0.000000
14 NE 0 1 0 2 2
14 NE 0 1 0 1 1
N2 -0.556400 0.000000
15 HE 0 0 0 2 2
15 HE 0 0 0 1 1
H 0.347900 0.000000
16 CZ 0 1 0 2 2
16 CZ 0 1 0 1 1
CA 0.836800 0.000000
17 NH1 0 1 0 2 2
17 NH1 0 1 0 1 1
N2 -0.873700 0.000000
182HH1 0 0 0 2 2
182HH1 0 0 0 1 1
H 0.449300 0.000000
193HH1 0 0 0 2 2
193HH1 0 0 0 1 1
H 0.449300 0.000000
20 NH2 0 1 0 2 2
20 NH2 0 1 0 1 1
N2 -0.873700 0.000000
212HH2 0 0 0 2 2
212HH2 0 0 0 1 1
H 0.449300 0.000000
223HH2 0 0 0 2 2
223HH2 0 0 0 1 1
H 0.449300 0.000000
23 C 0 1 0 3 3
23 C 0 1 0 1 1
C 0.855700 0.000000
24 O 0 0 0 3 3
24 O 0 0 0 1 1
O2 -0.826600 0.000000
25 OXT 0 0 0 3 3
25 OXT 0 0 0 1 1
O2 -0.826600 0.000000
1 1 2 0 0
0.000000 0.00000E+00

42
src/data/amber_s/ARG_N.sgm
View file

@ -1,4 +1,4 @@
$ARG_N
$ARG_N
4.600000
26 25 43 57 4 0 1
0.000000
@ -14,45 +14,45 @@ $ARG_N
CT 0.151000 0.000000
6 HA 0 0 0 1 1
HP 0.048000 0.000000
7 CB 0 0 0 2 2
7 CB 0 0 0 1 1
CT -0.080000 0.000000
82HB 0 0 0 2 2
82HB 0 0 0 1 1
HC 0.056000 0.000000
93HB 0 0 0 2 2
93HB 0 0 0 1 1
HC 0.056000 0.000000
10 CG 0 0 0 2 2
10 CG 0 0 0 1 1
CT -0.103000 0.000000
112HG 0 0 0 2 2
112HG 0 0 0 1 1
HC 0.074000 0.000000
123HG 0 0 0 2 2
123HG 0 0 0 1 1
HC 0.074000 0.000000
13 CD 0 0 0 2 2
13 CD 0 0 0 1 1
CT -0.228000 0.000000
142HD 0 0 0 2 2
142HD 0 0 0 1 1
H1 0.133000 0.000000
153HD 0 0 0 2 2
153HD 0 0 0 1 1
H1 0.133000 0.000000
16 NE 0 1 0 2 2
16 NE 0 1 0 1 1
N2 -0.324000 0.000000
17 HE 0 0 0 2 2
17 HE 0 0 0 1 1
H 0.269000 0.000000
18 CZ 0 1 0 2 2
18 CZ 0 1 0 1 1
CA 0.760000 0.000000
19 NH1 0 1 0 2 2
19 NH1 0 1 0 1 1
N2 -0.624000 0.000000
202HH1 0 0 0 2 2
202HH1 0 0 0 1 1
H 0.361000 0.000000
213HH1 0 0 0 2 2
213HH1 0 0 0 1 1
H 0.361000 0.000000
22 NH2 0 1 0 2 2
22 NH2 0 1 0 1 1
N2 -0.624000 0.000000
232HH2 0 0 0 2 2
232HH2 0 0 0 1 1
H 0.361000 0.000000
243HH2 0 0 0 2 2
243HH2 0 0 0 1 1
H 0.361000 0.000000
25 C 2 1 0 3 3
25 C 2 1 0 1 1
C 0.616000 0.000000
26 O 0 0 0 3 3
26 O 0 0 0 1 1
O -0.504000 0.000000
1 1 2 0 0
0.000000 0.00000E+00

20
src/data/amber_s/ASH.sgm
View file

@ -1,4 +1,4 @@
$ASH
$ASH
4.600000
13 12 18 23 1 0 1
0.000000
@ -10,23 +10,23 @@ $ASH
CT 0.034100 0.000000
4 HA 0 0 0 1 1
H1 0.086400 0.000000
5 CB 0 0 0 2 2
5 CB 0 0 0 1 1
CT -0.031600 0.000000
62HB 0 0 0 2 2
62HB 0 0 0 1 1
HC 0.048800 0.000000
73HB 0 0 0 2 2
73HB 0 0 0 1 1
HC 0.048800 0.000000
8 CG 0 1 0 2 2
8 CG 0 1 0 1 1
C 0.646200 0.000000
9 OD1 0 0 0 2 2
9 OD1 0 0 0 1 1
O -0.555400 0.000000
10 OD2 0 0 0 2 2
10 OD2 0 0 0 1 1
OH -0.637600 0.000000
11 HD2 0 0 0 2 2
11 HD2 0 0 0 1 1
HO 0.474700 0.000000
12 C 2 1 0 3 3
12 C 2 1 0 1 1
C 0.597300 0.000000
13 O 0 0 0 3 3
13 O 0 0 0 1 1
O -0.567900 0.000000
1 1 2 0 0
0.000000 0.00000E+00

22
src/data/amber_s/ASN.sgm
View file

@ -1,4 +1,4 @@
$ASN
$ASN
4.600000
14 13 20 25 2 4 1
0.000000
@ -10,25 +10,25 @@ $ASN
CT 0.014300 0.000000
4 HA 0 0 0 1 1
H1 0.104800 0.000000
5 CB 0 0 0 2 2
5 CB 0 0 0 1 1
CT -0.204100 0.000000
62HB 0 0 0 2 2
62HB 0 0 0 1 1
HC 0.079700 0.000000
73HB 0 0 0 2 2
73HB 0 0 0 1 1
HC 0.079700 0.000000
8 CG 0 1 0 2 2
8 CG 0 1 0 1 1
C 0.713000 0.000000
9 OD1 0 0 0 2 2
9 OD1 0 0 0 1 1
O -0.593100 0.000000
10 ND2 0 1 0 2 2
10 ND2 0 1 0 1 1
N -0.919100 0.000000
112HD2 0 0 0 2 2
112HD2 0 0 0 1 1
H 0.419600 0.000000
123HD2 0 0 0 2 2
123HD2 0 0 0 1 1
H 0.419600 0.000000
13 C 2 1 0 3 3
13 C 2 1 0 1 1
C 0.597300 0.000000
14 O 0 0 0 3 3
14 O 0 0 0 1 1
O -0.567900 0.000000
1 1 2 0 0
0.000000 0.00000E+00

24
src/data/amber_s/ASN_C.sgm
View file

@ -1,4 +1,4 @@
$ASN_C
$ASN_C
4.600000
15 14 22 28 3 0 1
0.000000
@ -10,27 +10,27 @@ $ASN_C
CT -0.208000 0.000000
4 HA 0 0 0 1 1
H1 0.135800 0.000000
5 CB 0 0 0 2 2
5 CB 0 0 0 1 1
CT -0.229900 0.000000
62HB 0 0 0 2 2
62HB 0 0 0 1 1
HC 0.102300 0.000000
73HB 0 0 0 2 2
73HB 0 0 0 1 1
HC 0.102300 0.000000
8 CG 0 1 0 2 2
8 CG 0 1 0 1 1
C 0.715300 0.000000
9 OD1 0 0 0 2 2
9 OD1 0 0 0 1 1
O -0.601000 0.000000
10 ND2 0 1 0 2 2
10 ND2 0 1 0 1 1
N -0.908400 0.000000
112HD2 0 0 0 2 2
112HD2 0 0 0 1 1
H 0.415000 0.000000
123HD2 0 0 0 2 2
123HD2 0 0 0 1 1
H 0.415000 0.000000
13 C 0 1 0 3 3
13 C 0 1 0 1 1
C 0.805000 0.000000
14 O 0 0 0 3 3
14 O 0 0 0 1 1
O2 -0.814700 0.000000
15 OXT 0 0 0 3 3
15 OXT 0 0 0 1 1
O2 -0.814700 0.000000
1 1 2 0 0
0.000000 0.00000E+00

22
src/data/amber_s/ASN_N.sgm
View file

@ -1,4 +1,4 @@
$ASN_N
$ASN_N
4.600000
16 15 25 31 2 0 1
0.000000
@ -14,25 +14,25 @@ $ASN_N
CT 0.036800 0.000000
6 HA 0 0 0 1 1
HP 0.123100 0.000000
7 CB 0 0 0 2 2
7 CB 0 0 0 1 1
CT -0.028300 0.000000
82HB 0 0 0 2 2
82HB 0 0 0 1 1
HC 0.051500 0.000000
93HB 0 0 0 2 2
93HB 0 0 0 1 1
HC 0.051500 0.000000
10 CG 0 1 0 2 2
10 CG 0 1 0 1 1
C 0.583300 0.000000
11 OD1 0 0 0 2 2
11 OD1 0 0 0 1 1
O -0.574400 0.000000
12 ND2 0 1 0 2 2
12 ND2 0 1 0 1 1
N -0.863400 0.000000
132HD2 0 0 0 2 2
132HD2 0 0 0 1 1
H 0.409700 0.000000
143HD2 0 0 0 2 2
143HD2 0 0 0 1 1
H 0.409700 0.000000
15 C 2 1 0 3 3
15 C 2 1 0 1 1
C 0.616300 0.000000
16 O 0 0 0 3 3
16 O 0 0 0 1 1
O -0.572200 0.000000
1 1 2 0 0
0.000000 0.00000E+00

18
src/data/amber_s/ASP.sgm
View file

@ -1,4 +1,4 @@
$ASP
$ASP
4.600000
12 11 17 21 1 1 1
0.000000
@ -10,21 +10,21 @@ $ASP
CT 0.038100 0.000000
4 HA 0 0 0 1 1
H1 0.088000 0.000000
5 CB 0 0 0 2 2
5 CB 0 0 0 1 1
CT -0.030300 0.000000
62HB 0 0 0 2 2
62HB 0 0 0 1 1
HC -0.012200 0.000000
73HB 0 0 0 2 2
73HB 0 0 0 1 1
HC -0.012200 0.000000
8 CG 0 1 0 2 2
8 CG 0 1 0 1 1
C 0.799400 0.000000
9 OD1 0 0 0 2 2
9 OD1 0 0 0 1 1
O2 -0.801400 0.000000
10 OD2 0 0 0 2 2
10 OD2 0 0 0 1 1
O2 -0.801400 0.000000
11 C 2 1 0 3 3
11 C 2 1 0 1 1
C 0.536600 0.000000
12 O 0 0 0 3 3
12 O 0 0 0 1 1
O -0.581900 0.000000
1 1 2 0 0
0.000000 0.00000E+00

20
src/data/amber_s/ASP_C.sgm
View file

@ -1,4 +1,4 @@
$ASP_C
$ASP_C
4.600000
13 12 19 24 2 0 1
0.000000
@ -10,23 +10,23 @@ $ASP_C
CT -0.181700 0.000000
4 HA 0 0 0 1 1
H1 0.104600 0.000000
5 CB 0 0 0 2 2
5 CB 0 0 0 1 1
CT -0.067700 0.000000
62HB 0 0 0 2 2
62HB 0 0 0 1 1
HC -0.021200 0.000000
73HB 0 0 0 2 2
73HB 0 0 0 1 1
HC -0.021200 0.000000
8 CG 0 1 0 2 2
8 CG 0 1 0 1 1
C 0.885100 0.000000
9 OD1 0 0 0 2 2
9 OD1 0 0 0 1 1
O2 -0.816200 0.000000
10 OD2 0 0 0 2 2
10 OD2 0 0 0 1 1
O2 -0.816200 0.000000
11 C 0 1 0 3 3
11 C 0 1 0 1 1
C 0.725600 0.000000
12 O 0 0 0 3 3
12 O 0 0 0 1 1
O2 -0.788700 0.000000
13 OXT 0 0 0 3 3
13 OXT 0 0 0 1 1
O2 -0.788700 0.000000
1 1 2 0 0
0.000000 0.00000E+00

18
src/data/amber_s/ASP_N.sgm
View file

@ -1,4 +1,4 @@
$ASP_N
$ASP_N
4.600000
14 13 22 27 1 0 1
0.000000
@ -14,21 +14,21 @@ $ASP_N
CT 0.029200 0.000000
6 HA 0 0 0 1 1
HP 0.114100 0.000000
7 CB 0 0 0 2 2
7 CB 0 0 0 1 1
CT -0.023500 0.000000
82HB 0 0 0 2 2
82HB 0 0 0 1 1
HC -0.016900 0.000000
93HB 0 0 0 2 2
93HB 0 0 0 1 1
HC -0.016900 0.000000
10 CG 0 1 0 2 2
10 CG 0 1 0 1 1
C 0.819400 0.000000
11 OD1 0 0 0 2 2
11 OD1 0 0 0 1 1
O2 -0.808400 0.000000
12 OD2 0 0 0 2 2
12 OD2 0 0 0 1 1
O2 -0.808400 0.000000
13 C 2 1 0 3 3
13 C 2 1 0 1 1
C 0.562100 0.000000
14 O 0 0 0 3 3
14 O 0 0 0 1 1
O -0.588900 0.000000
1 1 2 0 0
0.000000 0.00000E+00

16
src/data/amber_s/CYS.sgm
View file

@ -1,4 +1,4 @@
$CYS
$CYS
4.600000
11 10 15 18 0 2 1
0.000000
@ -10,19 +10,19 @@ $CYS
CT 0.021300 0.000000
4 HA 0 0 0 1 1
H1 0.112400 0.000000
5 CB 0 0 0 2 2
5 CB 0 0 0 1 1
CT -0.123100 0.000000
62HB 0 0 0 2 2
62HB 0 0 0 1 1
H1 0.111200 0.000000
73HB 0 0 0 2 2
73HB 0 0 0 1 1
H1 0.111200 0.000000
8 SG 0 0 0 2 2
8 SG 0 0 0 1 1
SH -0.311900 0.000000
9 HG 0 0 0 2 2
9 HG 0 0 0 1 1
HS 0.193300 0.000000
10 C 2 1 0 3 3
10 C 2 1 0 1 1
C 0.597300 0.000000
11 O 0 0 0 3 3
11 O 0 0 0 1 1
O -0.567900 0.000000
1 1 2 0 0
0.000000 0.00000E+00

18
src/data/amber_s/CYS_C.sgm
View file

@ -1,4 +1,4 @@
$CYS_C
$CYS_C
4.600000
12 11 17 21 1 0 1
0.000000
@ -10,21 +10,21 @@ $CYS_C
CT -0.163500 0.000000
4 HA 0 0 0 1 1
H1 0.139600 0.000000
5 CB 0 0 0 2 2
5 CB 0 0 0 1 1
CT -0.199600 0.000000
62HB 0 0 0 2 2
62HB 0 0 0 1 1
H1 0.143700 0.000000
73HB 0 0 0 2 2
73HB 0 0 0 1 1
H1 0.143700 0.000000
8 SG 0 0 0 2 2
8 SG 0 0 0 1 1
SH -0.310200 0.000000
9 HG 0 0 0 2 2
9 HG 0 0 0 1 1
HS 0.206800 0.000000
10 C 0 1 0 3 3
10 C 0 1 0 1 1
C 0.749700 0.000000
11 O 0 0 0 3 3
11 O 0 0 0 1 1
O2 -0.798100 0.000000
12 OXT 0 0 0 3 3
12 OXT 0 0 0 1 1
O2 -0.798100 0.000000
1 1 2 0 0
0.000000 0.00000E+00

16
src/data/amber_s/CYS_N.sgm
View file

@ -1,4 +1,4 @@
$CYS_N
$CYS_N
4.600000
13 12 20 24 0 0 1
0.000000
@ -14,19 +14,19 @@ $CYS_N
CT 0.092700 0.000000
6 HA 0 0 0 1 1
HP 0.141100 0.000000
7 CB 0 0 0 2 2
7 CB 0 0 0 1 1
CT -0.119500 0.000000
82HB 0 0 0 2 2
82HB 0 0 0 1 1
H1 0.118800 0.000000
93HB 0 0 0 2 2
93HB 0 0 0 1 1
H1 0.118800 0.000000
10 SG 0 0 0 2 2
10 SG 0 0 0 1 1
SH -0.329800 0.000000
11 HG 0 0 0 2 2
11 HG 0 0 0 1 1
HS 0.197500 0.000000
12 C 2 1 0 3 3
12 C 2 1 0 1 1
C 0.612300 0.000000
13 O 0 0 0 3 3
13 O 0 0 0 1 1
O -0.571300 0.000000
1 1 2 0 0
0.000000 0.00000E+00

14
src/data/amber_s/CYX.sgm
View file

@ -1,4 +1,4 @@
$CYX
$CYX
4.600000
10 9 14 15 0 0 1
0.000000
@ -10,17 +10,17 @@ $CYX
CT 0.042900 0.000000
4 HA 0 0 0 1 1
H1 0.076600 0.000000
5 CB 0 0 0 2 2
5 CB 0 0 0 1 1
CT -0.079000 0.000000
62HB 0 0 0 2 2
62HB 0 0 0 1 1
H1 0.091000 0.000000
73HB 0 0 0 2 2
73HB 0 0 0 1 1
H1 0.091000 0.000000
8 SG 3 0 0 2 2
8 SG 3 0 0 1 1
S -0.108100 0.000000
9 C 2 1 0 3 3
9 C 2 1 0 1 1
C 0.597300 0.000000
10 O 0 0 0 3 3
10 O 0 0 0 1 1
O -0.567900 0.000000
1 1 2 0 0
0.000000 0.00000E+00

14
src/data/amber_s/CYX1.sgm
View file

@ -1,4 +1,4 @@
$CYX1
$CYX1
4.600000
10 9 14 18 0 0 1
0.000000
@ -10,17 +10,17 @@ $CYX1
CT 0.042900 0.000000
4 HA 0 0 0 1 1
H1 0.076600 0.000000
5 CB 0 0 0 2 2
5 CB 0 0 0 1 1
CT -0.079000 0.000000
62HB 0 0 0 2 2
62HB 0 0 0 1 1
H1 0.091000 0.000000
73HB 0 0 0 2 2
73HB 0 0 0 1 1
H1 0.091000 0.000000
8 SG 3 0 0 2 2
8 SG 3 0 0 1 1
S -0.108100 0.000000
9 C 2 1 0 3 3
9 C 2 1 0 1 1
C 0.597300 0.000000
10 O 0 0 0 3 3
10 O 0 0 0 1 1
O -0.567900 0.000000
1 1 2 0 0
0.000000 0.00000E+00

14
src/data/amber_s/CYX2.sgm
View file

@ -1,4 +1,4 @@
$CYX2
$CYX2
4.600000
10 9 14 15 0 0 1
0.000000
@ -10,17 +10,17 @@ $CYX2
CT 0.042900 0.000000
4 HA 0 0 0 1 1
H1 0.076600 0.000000
5 CB 0 0 0 2 2
5 CB 0 0 0 1 1
CT -0.079000 0.000000
62HB 0 0 0 2 2
62HB 0 0 0 1 1
H1 0.091000 0.000000
73HB 0 0 0 2 2
73HB 0 0 0 1 1
H1 0.091000 0.000000
8 SG 3 0 0 2 2
8 SG 3 0 0 1 1
S -0.108100 0.000000
9 C 2 1 0 3 3
9 C 2 1 0 1 1
C 0.597300 0.000000
10 O 0 0 0 3 3
10 O 0 0 0 1 1
O -0.567900 0.000000
1 1 2 0 0
0.000000 0.00000E+00

16
src/data/amber_s/CYX_C.sgm
View file

@ -1,4 +1,4 @@
$CYX_C
$CYX_C
4.600000
11 10 16 18 1 0 1
0.000000
@ -10,19 +10,19 @@ $CYX_C
CT -0.131800 0.000000
4 HA 0 0 0 1 1
H1 0.093800 0.000000
5 CB 0 0 0 2 2
5 CB 0 0 0 1 1
CT -0.194300 0.000000
62HB 0 0 0 2 2
62HB 0 0 0 1 1
H1 0.122800 0.000000
73HB 0 0 0 2 2
73HB 0 0 0 1 1
H1 0.122800 0.000000
8 SG 3 0 0 2 2
8 SG 3 0 0 1 1
S -0.052900 0.000000
9 C 0 1 0 3 3
9 C 0 1 0 1 1
C 0.761800 0.000000
10 O 0 0 0 3 3
10 O 0 0 0 1 1
O2 -0.804100 0.000000
11 OXT 0 0 0 3 3
11 OXT 0 0 0 1 1
O2 -0.804100 0.000000
1 1 2 0 0
0.000000 0.00000E+00

4
src/data/amber_s/Cl.sgm
View file

@ -1,5 +1,5 @@
# This is an automatically generated segment file
#
# This is an automatically generated segment file
#
4.600000
1 0 0 0 0 0 1
0.000000

26
src/data/amber_s/GLH.sgm
View file

@ -1,4 +1,4 @@
$GLH
$GLH
4.600000
16 15 24 32 1 0 1
0.000000
@ -10,29 +10,29 @@ $GLH
CT 0.014500 0.000000
4 HA 0 0 0 1 1
H1 0.077900 0.000000
5 CB 0 0 0 2 2
5 CB 0 0 0 1 1
CT -0.007100 0.000000
62HB 0 0 0 2 2
62HB 0 0 0 1 1
HC 0.025600 0.000000
73HB 0 0 0 2 2
73HB 0 0 0 1 1
HC 0.025600 0.000000
8 CG 0 0 0 2 2
8 CG 0 0 0 1 1
CT -0.017400 0.000000
92HG 0 0 0 2 2
92HG 0 0 0 1 1
HC 0.043000 0.000000
103HG 0 0 0 2 2
103HG 0 0 0 1 1
HC 0.043000 0.000000
11 CD 0 1 0 2 2
11 CD 0 1 0 1 1
C 0.680100 0.000000
12 OE1 0 0 0 2 2
12 OE1 0 0 0 1 1
O -0.583800 0.000000
13 OE2 0 0 0 2 2
13 OE2 0 0 0 1 1
OH -0.651100 0.000000
14 HE2 0 0 0 2 2
14 HE2 0 0 0 1 1
HO 0.464100 0.000000
15 C 2 1 0 3 3
15 C 2 1 0 1 1
C 0.597300 0.000000
16 O 0 0 0 3 3
16 O 0 0 0 1 1
O -0.567900 0.000000
1 1 2 0 0
0.000000 0.00000E+00

28
src/data/amber_s/GLN.sgm
View file

@ -1,4 +1,4 @@
$GLN
$GLN
4.600000
17 16 26 34 2 0 1
0.000000
@ -10,31 +10,31 @@ $GLN
CT -0.003100 0.000000
4 HA 0 0 0 1 1
H1 0.085000 0.000000
5 CB 0 0 0 2 2
5 CB 0 0 0 1 1
CT -0.003600 0.000000
62HB 0 0 0 2 2
62HB 0 0 0 1 1
HC 0.017100 0.000000
73HB 0 0 0 2 2
73HB 0 0 0 1 1
HC 0.017100 0.000000
8 CG 0 0 0 2 2
8 CG 0 0 0 1 1
CT -0.064500 0.000000
92HG 0 0 0 2 2
92HG 0 0 0 1 1
HC 0.035200 0.000000
103HG 0 0 0 2 2
103HG 0 0 0 1 1
HC 0.035200 0.000000
11 CD 0 1 0 2 2
11 CD 0 1 0 1 1
C 0.695100 0.000000
12 OE1 0 0 0 2 2
12 OE1 0 0 0 1 1
O -0.608600 0.000000
13 NE2 0 1 0 2 2
13 NE2 0 1 0 1 1
N -0.940700 0.000000
142HE2 0 0 0 2 2
142HE2 0 0 0 1 1
H 0.425100 0.000000
153HE2 0 0 0 2 2
153HE2 0 0 0 1 1
H 0.425100 0.000000
16 C 2 1 0 3 3
16 C 2 1 0 1 1
C 0.597300 0.000000
17 O 0 0 0 3 3
17 O 0 0 0 1 1
O -0.567900 0.000000
1 1 2 0 0
0.000000 0.00000E+00

30
src/data/amber_s/GLN_C.sgm
View file

@ -1,4 +1,4 @@
$GLN_C
$GLN_C
4.600000
18 17 28 37 3 0 1
0.000000
@ -10,33 +10,33 @@ $GLN_C
CT -0.224800 0.000000
4 HA 0 0 0 1 1
H1 0.123200 0.000000
5 CB 0 0 0 2 2
5 CB 0 0 0 1 1
CT -0.066400 0.000000
62HB 0 0 0 2 2
62HB 0 0 0 1 1
HC 0.045200 0.000000
73HB 0 0 0 2 2
73HB 0 0 0 1 1
HC 0.045200 0.000000
8 CG 0 0 0 2 2
8 CG 0 0 0 1 1
CT -0.021000 0.000000
92HG 0 0 0 2 2
92HG 0 0 0 1 1
HC 0.020300 0.000000
103HG 0 0 0 2 2
103HG 0 0 0 1 1
HC 0.020300 0.000000
11 CD 0 1 0 2 2
11 CD 0 1 0 1 1
C 0.709300 0.000000
12 OE1 0 0 0 2 2
12 OE1 0 0 0 1 1
O -0.609800 0.000000
13 NE2 0 1 0 2 2
13 NE2 0 1 0 1 1
N -0.957400 0.000000
142HE2 0 0 0 2 2
142HE2 0 0 0 1 1
H 0.430400 0.000000
153HE2 0 0 0 2 2
153HE2 0 0 0 1 1
H 0.430400 0.000000
16 C 0 1 0 3 3
16 C 0 1 0 1 1
C 0.777500 0.000000
17 O 0 0 0 3 3
17 O 0 0 0 1 1
O2 -0.804200 0.000000
18 OXT 0 0 0 3 3
18 OXT 0 0 0 1 1
O2 -0.804200 0.000000
1 1 2 0 0
0.000000 0.00000E+00

28
src/data/amber_s/GLN_N.sgm
View file

@ -1,4 +1,4 @@
$GLN_N
$GLN_N
4.600000
19 18 31 40 2 0 1
0.000000
@ -14,31 +14,31 @@ $GLN_N
CT 0.053600 0.000000
6 HA 0 0 0 1 1
HP 0.101500 0.000000
7 CB 0 0 0 2 2
7 CB 0 0 0 1 1
CT 0.065100 0.000000
82HB 0 0 0 2 2
82HB 0 0 0 1 1
HC 0.005000 0.000000
93HB 0 0 0 2 2
93HB 0 0 0 1 1
HC 0.005000 0.000000
10 CG 0 0 0 2 2
10 CG 0 0 0 1 1
CT -0.090300 0.000000
112HG 0 0 0 2 2
112HG 0 0 0 1 1
HC 0.033100 0.000000
123HG 0 0 0 2 2
123HG 0 0 0 1 1
HC 0.033100 0.000000
13 CD 0 1 0 2 2
13 CD 0 1 0 1 1
C 0.735400 0.000000
14 OE1 0 0 0 2 2
14 OE1 0 0 0 1 1
O -0.613300 0.000000
15 NE2 0 1 0 2 2
15 NE2 0 1 0 1 1
N -1.003100 0.000000
162HE2 0 0 0 2 2
162HE2 0 0 0 1 1
H 0.442900 0.000000
173HE2 0 0 0 2 2
173HE2 0 0 0 1 1
H 0.442900 0.000000
18 C 2 1 0 3 3
18 C 2 1 0 1 1
C 0.612300 0.000000
19 O 0 0 0 3 3
19 O 0 0 0 1 1
O -0.571300 0.000000
1 1 2 0 0
0.000000 0.00000E+00

24
src/data/amber_s/GLU.sgm
View file

@ -1,4 +1,4 @@
$GLU
$GLU
4.600000
15 14 23 30 1 4 1
0.000000
@ -10,27 +10,27 @@ $GLU
CT 0.039700 0.000000
4 HA 0 0 0 1 1
H1 0.110500 0.000000
5 CB 0 0 0 2 2
5 CB 0 0 0 1 1
CT 0.056000 0.000000
62HB 0 0 0 2 2
62HB 0 0 0 1 1
HC -0.017300 0.000000
73HB 0 0 0 2 2
73HB 0 0 0 1 1
HC -0.017300 0.000000
8 CG 0 0 0 2 2
8 CG 0 0 0 1 1
CT 0.013600 0.000000
92HG 0 0 0 2 2
92HG 0 0 0 1 1
HC -0.042500 0.000000
103HG 0 0 0 2 2
103HG 0 0 0 1 1
HC -0.042500 0.000000
11 CD 0 1 0 2 2
11 CD 0 1 0 1 1
C 0.805400 0.000000
12 OE1 0 0 0 2 2
12 OE1 0 0 0 1 1
O2 -0.818800 0.000000
13 OE2 0 0 0 2 2
13 OE2 0 0 0 1 1
O2 -0.818800 0.000000
14 C 2 1 0 3 3
14 C 2 1 0 1 1
C 0.536600 0.000000
15 O 0 0 0 3 3
15 O 0 0 0 1 1
O -0.581900 0.000000
1 1 2 0 0
0.000000 0.00000E+00

26
src/data/amber_s/GLU_C.sgm
View file

@ -1,4 +1,4 @@
$GLU_C
$GLU_C
4.600000
16 15 25 33 2 0 1
0.000000
@ -10,29 +10,29 @@ $GLU_C
CT -0.205900 0.000000
4 HA 0 0 0 1 1
H1 0.139900 0.000000
5 CB 0 0 0 2 2
5 CB 0 0 0 1 1
CT 0.007100 0.000000
62HB 0 0 0 2 2
62HB 0 0 0 1 1
HC -0.007800 0.000000
73HB 0 0 0 2 2
73HB 0 0 0 1 1
HC -0.007800 0.000000
8 CG 0 0 0 2 2
8 CG 0 0 0 1 1
CT 0.067500 0.000000
92HG 0 0 0 2 2
92HG 0 0 0 1 1
HC -0.054800 0.000000
103HG 0 0 0 2 2
103HG 0 0 0 1 1
HC -0.054800 0.000000
11 CD 0 1 0 2 2
11 CD 0 1 0 1 1
C 0.818300 0.000000
12 OE1 0 0 0 2 2
12 OE1 0 0 0 1 1
O2 -0.822000 0.000000
13 OE2 0 0 0 2 2
13 OE2 0 0 0 1 1
O2 -0.822000 0.000000
14 C 0 1 0 3 3
14 C 0 1 0 1 1
C 0.742000 0.000000
15 O 0 0 0 3 3
15 O 0 0 0 1 1
O2 -0.793000 0.000000
16 OXT 0 0 0 3 3
16 OXT 0 0 0 1 1
O2 -0.793000 0.000000
1 1 2 0 0
0.000000 0.00000E+00

24
src/data/amber_s/GLU_N.sgm
View file

@ -1,4 +1,4 @@
$GLU_N
$GLU_N
4.600000
17 16 28 36 1 0 1
0.000000
@ -14,27 +14,27 @@ $GLU_N
CT 0.058800 0.000000
6 HA 0 0 0 1 1
HP 0.120200 0.000000
7 CB 0 0 0 2 2
7 CB 0 0 0 1 1
CT 0.090900 0.000000
82HB 0 0 0 2 2
82HB 0 0 0 1 1
HC -0.023200 0.000000
93HB 0 0 0 2 2
93HB 0 0 0 1 1
HC -0.023200 0.000000
10 CG 0 0 0 2 2
10 CG 0 0 0 1 1
CT -0.023600 0.000000
112HG 0 0 0 2 2
112HG 0 0 0 1 1
HC -0.031500 0.000000
123HG 0 0 0 2 2
123HG 0 0 0 1 1
HC -0.031500 0.000000
13 CD 0 1 0 2 2
13 CD 0 1 0 1 1
C 0.808700 0.000000
14 OE1 0 0 0 2 2
14 OE1 0 0 0 1 1
O2 -0.818900 0.000000
15 OE2 0 0 0 2 2
15 OE2 0 0 0 1 1
O2 -0.818900 0.000000
16 C 2 1 0 3 3
16 C 2 1 0 1 1
C 0.562100 0.000000
17 O 0 0 0 3 3
17 O 0 0 0 1 1
O -0.588900 0.000000
1 1 2 0 0
0.000000 0.00000E+00

6
src/data/amber_s/GLY.sgm
View file

@ -1,4 +1,4 @@
$GLY
$GLY
4.600000
7 6 8 6 0 0 1
0.000000
@ -12,9 +12,9 @@ $GLY
H1 0.069800 0.000000
53HA 0 0 0 1 1
H1 0.069800 0.000000
6 C 2 1 0 2 2
6 C 2 1 0 1 1
C 0.597300 0.000000
7 O 0 0 0 2 2
7 O 0 0 0 1 1
O -0.567900 0.000000
1 1 2 0 0
0.000000 0.00000E+00

8
src/data/amber_s/GLY_C.sgm
View file

@ -1,4 +1,4 @@
$GLY_C
$GLY_C
4.600000
8 7 10 9 1 0 1
0.000000
@ -12,11 +12,11 @@ $GLY_C
H1 0.105600 0.000000
53HA 0 0 0 1 1
H1 0.105600 0.000000
6 C 0 1 0 2 2
6 C 0 1 0 1 1
C 0.723100 0.000000
7 O 0 0 0 2 2
7 O 0 0 0 1 1
O2 -0.785500 0.000000
8 OXT 0 0 0 2 2
8 OXT 0 0 0 1 1
O2 -0.785500 0.000000
1 1 2 0 0
0.000000 0.00000E+00

6
src/data/amber_s/GLY_N.sgm
View file

@ -1,4 +1,4 @@
$GLY_N
$GLY_N
4.600000
9 8 13 12 0 0 1
0.000000
@ -16,9 +16,9 @@ $GLY_N
HP 0.089500 0.000000
73HA 0 0 0 1 1
HP 0.089500 0.000000
8 C 2 1 0 2 2
8 C 2 1 0 1 1
C 0.616300 0.000000
9 O 0 0 0 2 2
9 O 0 0 0 1 1
O -0.572200 0.000000
1 1 2 0 0
0.000000 0.00000E+00

28
src/data/amber_s/HID.sgm
View file

@ -1,4 +1,4 @@
$HID
$HID
4.600000
17 17 27 37 4 6 1
0.000000
@ -10,31 +10,31 @@ $HID
CT 0.018800 0.000000
4 HA 0 0 0 1 1
H1 0.088100 0.000000
5 CB 0 0 0 2 2
5 CB 0 0 0 1 1
CT -0.046200 0.000000
62HB 0 0 0 2 2
62HB 0 0 0 1 1
HC 0.040200 0.000000
73HB 0 0 0 2 2
73HB 0 0 0 1 1
HC 0.040200 0.000000
8 CG 0 1 0 2 2
8 CG 0 1 0 1 1
CC -0.026600 0.000000
9 ND1 0 1 0 2 2
9 ND1 0 1 0 1 1
NA -0.381100 0.000000
10 HD1 0 0 0 2 2
10 HD1 0 0 0 1 1
H 0.364900 0.000000
11 CE1 0 1 0 2 2
11 CE1 0 1 0 1 1
CR 0.205700 0.000000
12 HE1 0 0 0 2 2
12 HE1 0 0 0 1 1
H5 0.139200 0.000000
13 NE2 0 0 0 2 2
13 NE2 0 0 0 1 1
NB -0.572700 0.000000
14 CD2 0 1 0 2 2
14 CD2 0 1 0 1 1
CV 0.129200 0.000000
15 HD2 0 0 0 2 2
15 HD2 0 0 0 1 1
H4 0.114700 0.000000
16 C 2 1 0 3 3
16 C 2 1 0 1 1
C 0.597300 0.000000
17 O 0 0 0 3 3
17 O 0 0 0 1 1
O -0.567900 0.000000
1 1 2 0 0
0.000000 0.00000E+00

30
src/data/amber_s/HID_C.sgm
View file

@ -1,4 +1,4 @@
$HID_C
$HID_C
4.600000
18 18 29 40 5 0 1
0.000000
@ -10,33 +10,33 @@ $HID_C
CT -0.173900 0.000000
4 HA 0 0 0 1 1
H1 0.110000 0.000000
5 CB 0 0 0 2 2
5 CB 0 0 0 1 1
CT -0.104600 0.000000
62HB 0 0 0 2 2
62HB 0 0 0 1 1
HC 0.056500 0.000000
73HB 0 0 0 2 2
73HB 0 0 0 1 1
HC 0.056500 0.000000
8 CG 0 1 0 2 2
8 CG 0 1 0 1 1
CC 0.029300 0.000000
9 ND1 0 1 0 2 2
9 ND1 0 1 0 1 1
NA -0.389200 0.000000
10 HD1 0 0 0 2 2
10 HD1 0 0 0 1 1
H 0.375500 0.000000
11 CE1 0 1 0 2 2
11 CE1 0 1 0 1 1
CR 0.192500 0.000000
12 HE1 0 0 0 2 2
12 HE1 0 0 0 1 1
H5 0.141800 0.000000
13 NE2 0 0 0 2 2
13 NE2 0 0 0 1 1
NB -0.562900 0.000000
14 CD2 0 1 0 2 2
14 CD2 0 1 0 1 1
CV 0.100100 0.000000
15 HD2 0 0 0 2 2
15 HD2 0 0 0 1 1
H4 0.124100 0.000000
16 C 0 1 0 3 3
16 C 0 1 0 1 1
C 0.761500 0.000000
17 O 0 0 0 3 3
17 O 0 0 0 1 1
O2 -0.801600 0.000000
18 OXT 0 0 0 3 3
18 OXT 0 0 0 1 1
O2 -0.801600 0.000000
1 1 2 0 0
0.000000 0.00000E+00

28
src/data/amber_s/HID_N.sgm
View file

@ -1,4 +1,4 @@
$HID_N
$HID_N
4.600000
19 19 32 43 4 0 1
0.000000
@ -14,31 +14,31 @@ $HID_N
CT 0.096400 0.000000
6 HA 0 0 0 1 1
HP 0.095800 0.000000
7 CB 0 0 0 2 2
7 CB 0 0 0 1 1
CT 0.025900 0.000000
82HB 0 0 0 2 2
82HB 0 0 0 1 1
HC 0.020900 0.000000
93HB 0 0 0 2 2
93HB 0 0 0 1 1
HC 0.020900 0.000000
10 CG 0 1 0 2 2
10 CG 0 1 0 1 1
CC -0.039900 0.000000
11 ND1 0 1 0 2 2
11 ND1 0 1 0 1 1
NA -0.381900 0.000000
12 HD1 0 0 0 2 2
12 HD1 0 0 0 1 1
H 0.363200 0.000000
13 CE1 0 1 0 2 2
13 CE1 0 1 0 1 1
CR 0.212700 0.000000
14 HE1 0 0 0 2 2
14 HE1 0 0 0 1 1
H5 0.138500 0.000000
15 NE2 0 0 0 2 2
15 NE2 0 0 0 1 1
NB -0.571100 0.000000
16 CD2 0 1 0 2 2
16 CD2 0 1 0 1 1
CV 0.104600 0.000000
17 HD2 0 0 0 2 2
17 HD2 0 0 0 1 1
H4 0.129900 0.000000
18 C 2 1 0 3 3
18 C 2 1 0 1 1
C 0.612300 0.000000
19 O 0 0 0 3 3
19 O 0 0 0 1 1
O -0.571300 0.000000
1 1 2 0 0
0.000000 0.00000E+00

28
src/data/amber_s/HIE.sgm
View file

@ -1,4 +1,4 @@
$HIE
$HIE
4.600000
17 17 27 37 4 6 1
0.000000
@ -10,31 +10,31 @@ $HIE
CT -0.058100 0.000000
4 HA 0 0 0 1 1
H1 0.136000 0.000000
5 CB 0 0 0 2 2
5 CB 0 0 0 1 1
CT -0.007400 0.000000
62HB 0 0 0 2 2
62HB 0 0 0 1 1
HC 0.036700 0.000000
73HB 0 0 0 2 2
73HB 0 0 0 1 1
HC 0.036700 0.000000
8 CG 0 1 0 2 2
8 CG 0 1 0 1 1
CC 0.186800 0.000000
9 ND1 0 0 0 2 2
9 ND1 0 0 0 1 1
NB -0.543200 0.000000
10 CE1 0 1 0 2 2
10 CE1 0 1 0 1 1
CR 0.163500 0.000000
11 HE1 0 0 0 2 2
11 HE1 0 0 0 1 1
H5 0.143500 0.000000
12 NE2 0 1 0 2 2
12 NE2 0 1 0 1 1
NA -0.279500 0.000000
13 HE2 0 0 0 2 2
13 HE2 0 0 0 1 1
H 0.333900 0.000000
14 CD2 0 1 0 2 2
14 CD2 0 1 0 1 1
CW -0.220700 0.000000
15 HD2 0 0 0 2 2
15 HD2 0 0 0 1 1
H4 0.186200 0.000000
16 C 2 1 0 3 3
16 C 2 1 0 1 1
C 0.597300 0.000000
17 O 0 0 0 3 3
17 O 0 0 0 1 1
O -0.567900 0.000000
1 1 2 0 0
0.000000 0.00000E+00

30
src/data/amber_s/HIE_C.sgm
View file

@ -1,4 +1,4 @@
$HIE_C
$HIE_C
4.600000
18 18 29 40 5 0 1
0.000000
@ -10,33 +10,33 @@ $HIE_C
CT -0.269900 0.000000
4 HA 0 0 0 1 1
H1 0.165000 0.000000
5 CB 0 0 0 2 2
5 CB 0 0 0 1 1
CT -0.106800 0.000000
62HB 0 0 0 2 2
62HB 0 0 0 1 1
HC 0.062000 0.000000
73HB 0 0 0 2 2
73HB 0 0 0 1 1
HC 0.062000 0.000000
8 CG 0 1 0 2 2
8 CG 0 1 0 1 1
CC 0.272400 0.000000
9 ND1 0 0 0 2 2
9 ND1 0 0 0 1 1
NB -0.551700 0.000000
10 CE1 0 1 0 2 2
10 CE1 0 1 0 1 1
CR 0.155800 0.000000
11 HE1 0 0 0 2 2
11 HE1 0 0 0 1 1
H5 0.144800 0.000000
12 NE2 0 1 0 2 2
12 NE2 0 1 0 1 1
NA -0.267000 0.000000
13 HE2 0 0 0 2 2
13 HE2 0 0 0 1 1
H 0.331900 0.000000
14 CD2 0 1 0 2 2
14 CD2 0 1 0 1 1
CW -0.258800 0.000000
15 HD2 0 0 0 2 2
15 HD2 0 0 0 1 1
H4 0.195700 0.000000
16 C 0 1 0 3 3
16 C 0 1 0 1 1
C 0.791600 0.000000
17 O 0 0 0 3 3
17 O 0 0 0 1 1
O2 -0.806500 0.000000
18 OXT 0 0 0 3 3
18 OXT 0 0 0 1 1
O2 -0.806500 0.000000
1 1 2 0 0
0.000000 0.00000E+00

28
src/data/amber_s/HIE_N.sgm
View file

@ -1,4 +1,4 @@
$HIE_N
$HIE_N
4.600000
19 19 32 43 4 0 1
0.000000
@ -14,31 +14,31 @@ $HIE_N
CT 0.023600 0.000000
6 HA 0 0 0 1 1
HP 0.138000 0.000000
7 CB 0 0 0 2 2
7 CB 0 0 0 1 1
CT 0.048900 0.000000
82HB 0 0 0 2 2
82HB 0 0 0 1 1
HC 0.022300 0.000000
93HB 0 0 0 2 2
93HB 0 0 0 1 1
HC 0.022300 0.000000
10 CG 0 1 0 2 2
10 CG 0 1 0 1 1
CC 0.174000 0.000000
11 ND1 0 0 0 2 2
11 ND1 0 0 0 1 1
NB -0.557900 0.000000
12 CE1 0 1 0 2 2
12 CE1 0 1 0 1 1
CR 0.180400 0.000000
13 HE1 0 0 0 2 2
13 HE1 0 0 0 1 1
H5 0.139700 0.000000
14 NE2 0 1 0 2 2
14 NE2 0 1 0 1 1
NA -0.278100 0.000000
15 HE2 0 0 0 2 2
15 HE2 0 0 0 1 1
H 0.332400 0.000000
16 CD2 0 1 0 2 2
16 CD2 0 1 0 1 1
CW -0.234900 0.000000
17 HD2 0 0 0 2 2
17 HD2 0 0 0 1 1
H4 0.196300 0.000000
18 C 2 1 0 3 3
18 C 2 1 0 1 1
C 0.612300 0.000000
19 O 0 0 0 3 3
19 O 0 0 0 1 1
O -0.571300 0.000000
1 1 2 0 0
0.000000 0.00000E+00

30
src/data/amber_s/HIP.sgm
View file

@ -1,4 +1,4 @@
$HIP
$HIP
4.600000
18 18 29 41 5 5 1
0.000000
@ -10,33 +10,33 @@ $HIP
CT -0.135400 0.000000
4 HA 0 0 0 1 1
H1 0.121200 0.000000
5 CB 0 0 0 2 2
5 CB 0 0 0 1 1
CT -0.041400 0.000000
62HB 0 0 0 2 2
62HB 0 0 0 1 1
HC 0.081000 0.000000
73HB 0 0 0 2 2
73HB 0 0 0 1 1
HC 0.081000 0.000000
8 CG 0 1 0 2 2
8 CG 0 1 0 1 1
CC -0.001200 0.000000
9 ND1 0 1 0 2 2
9 ND1 0 1 0 1 1
NA -0.151300 0.000000
10 HD1 0 0 0 2 2
10 HD1 0 0 0 1 1
H 0.386600 0.000000
11 CE1 0 1 0 2 2
11 CE1 0 1 0 1 1
CR -0.017000 0.000000
12 HE1 0 0 0 2 2
12 HE1 0 0 0 1 1
H5 0.268100 0.000000
13 NE2 0 1 0 2 2
13 NE2 0 1 0 1 1
NA -0.171800 0.000000
14 HE2 0 0 0 2 2
14 HE2 0 0 0 1 1
H 0.391100 0.000000
15 CD2 0 1 0 2 2
15 CD2 0 1 0 1 1
CW -0.114100 0.000000
16 HD2 0 0 0 2 2
16 HD2 0 0 0 1 1
H4 0.231700 0.000000
17 C 2 1 0 3 3
17 C 2 1 0 1 1
C 0.734100 0.000000
18 O 0 0 0 3 3
18 O 0 0 0 1 1
O -0.589400 0.000000
1 1 2 0 0
0.000000 0.00000E+00

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

@ -1,4 +1,4 @@
$HIP_C
$HIP_C
4.600000
19 19 31 44 6 0 1
0.000000
@ -10,35 +10,35 @@ $HIP_C
CT -0.144500 0.000000
4 HA 0 0 0 1 1
H1 0.111500 0.000000
5 CB 0 0 0 2 2
5 CB 0 0 0 1 1
CT -0.080000 0.000000
62HB 0 0 0 2 2
62HB 0 0 0 1 1
HC 0.086800 0.000000
73HB 0 0 0 2 2
73HB 0 0 0 1 1
HC 0.086800 0.000000
8 CG 0 1 0 2 2
8 CG 0 1 0 1 1
CC 0.029800 0.000000
9 ND1 0 1 0 2 2
9 ND1 0 1 0 1 1
NA -0.150100 0.000000
10 HD1 0 0 0 2 2
10 HD1 0 0 0 1 1
H 0.388300 0.000000
11 CE1 0 1 0 2 2
11 CE1 0 1 0 1 1
CR -0.025100 0.000000
12 HE1 0 0 0 2 2
12 HE1 0 0 0 1 1
H5 0.269400 0.000000
13 NE2 0 1 0 2 2
13 NE2 0 1 0 1 1
NA -0.168300 0.000000
14 HE2 0 0 0 2 2
14 HE2 0 0 0 1 1
H 0.391300 0.000000
15 CD2 0 1 0 2 2
15 CD2 0 1 0 1 1
CW -0.125600 0.000000
16 HD2 0 0 0 2 2
16 HD2 0 0 0 1 1
H4 0.233600 0.000000
17 C 0 1 0 3 3
17 C 0 1 0 1 1
C 0.803200 0.000000
18 O 0 0 0 3 3
18 O 0 0 0 1 1
O2 -0.817700 0.000000
19 OXT 0 0 0 3 3
19 OXT 0 0 0 1 1
O2 -0.817700 0.000000
1 1 2 0 0
0.000000 0.00000E+00

30
src/data/amber_s/HIP_N.sgm
View file

@ -1,4 +1,4 @@
$HIP_N
$HIP_N
4.600000
20 20 34 47 5 0 1
0.000000
@ -14,33 +14,33 @@ $HIP_N
CT 0.151000 0.000000
6 HA 0 0 0 1 1
HP 0.048000 0.000000
7 CB 0 0 0 2 2
7 CB 0 0 0 1 1
CT -0.098000 0.000000
82HB 0 0 0 2 2
82HB 0 0 0 1 1
HC 0.086000 0.000000
93HB 0 0 0 2 2
93HB 0 0 0 1 1
HC 0.086000 0.000000
10 CG 0 1 0 2 2
10 CG 0 1 0 1 1
CC 0.058000 0.000000
11 ND1 0 1 0 2 2
11 ND1 0 1 0 1 1
NA -0.058000 0.000000
12 HD1 0 0 0 2 2
12 HD1 0 0 0 1 1
H 0.306000 0.000000
13 CE1 0 1 0 2 2
13 CE1 0 1 0 1 1
CR 0.114000 0.000000
14 HE1 0 0 0 2 2
14 HE1 0 0 0 1 1
H5 0.158000 0.000000
15 NE2 0 1 0 2 2
15 NE2 0 1 0 1 1
NA -0.058000 0.000000
16 HE2 0 0 0 2 2
16 HE2 0 0 0 1 1
H 0.306000 0.000000
17 CD2 0 1 0 2 2
17 CD2 0 1 0 1 1
CW -0.037000 0.000000
18 HD2 0 0 0 2 2
18 HD2 0 0 0 1 1
H4 0.153000 0.000000
19 C 2 1 0 3 3
19 C 2 1 0 1 1
C 0.616000 0.000000
20 O 0 0 0 3 3
20 O 0 0 0 1 1
O -0.504000 0.000000
1 1 2 0 0
0.000000 0.00000E+00

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

@ -1,4 +1,4 @@
$ILE
$ILE
4.600000
19 18 32 42 0 4 1
0.000000
@ -10,35 +10,35 @@ $ILE
CT -0.059700 0.000000
4 HA 0 0 0 1 1
H1 0.086900 0.000000
5 CB 0 0 0 2 2
5 CB 0 0 0 1 1
CT 0.130300 0.000000
6 HB 0 0 0 2 2
6 HB 0 0 0 1 1
HC 0.018700 0.000000
7 CG2 0 0 0 2 2
7 CG2 0 0 0 1 1
CT -0.320400 0.000000
82HG2 0 0 0 2 2
82HG2 0 0 0 1 1
HC 0.088200 0.000000
93HG2 0 0 0 2 2
93HG2 0 0 0 1 1
HC 0.088200 0.000000
104HG2 0 0 0 2 2
104HG2 0 0 0 1 1
HC 0.088200 0.000000
11 CG1 0 0 0 2 2
11 CG1 0 0 0 1 1
CT -0.043000 0.000000
122HG1 0 0 0 2 2
122HG1 0 0 0 1 1
HC 0.023600 0.000000
133HG1 0 0 0 2 2
133HG1 0 0 0 1 1
HC 0.023600 0.000000
14 CD 0 0 0 2 2
14 CD 0 0 0 1 1
CT -0.066000 0.000000
152HD 0 0 0 2 2
152HD 0 0 0 1 1
HC 0.018600 0.000000
163HD 0 0 0 2 2
163HD 0 0 0 1 1
HC 0.018600 0.000000
174HD 0 0 0 2 2
174HD 0 0 0 1 1
HC 0.018600 0.000000
18 C 2 1 0 3 3
18 C 2 1 0 1 1
C 0.597300 0.000000
19 O 0 0 0 3 3
19 O 0 0 0 1 1
O -0.567900 0.000000
1 1 2 0 0
0.000000 0.00000E+00

34
src/data/amber_s/ILE_C.sgm
View file

@ -1,4 +1,4 @@
$ILE_C
$ILE_C
4.600000
20 19 34 45 1 0 1
0.000000
@ -10,37 +10,37 @@ $ILE_C
CT -0.310000 0.000000
4 HA 0 0 0 1 1
H1 0.137500 0.000000
5 CB 0 0 0 2 2
5 CB 0 0 0 1 1
CT 0.036300 0.000000
6 HB 0 0 0 2 2
6 HB 0 0 0 1 1
HC 0.076600 0.000000
7 CG2 0 0 0 2 2
7 CG2 0 0 0 1 1
CT -0.349800 0.000000
82HG2 0 0 0 2 2
82HG2 0 0 0 1 1
HC 0.102100 0.000000
93HG2 0 0 0 2 2
93HG2 0 0 0 1 1
HC 0.102100 0.000000
104HG2 0 0 0 2 2
104HG2 0 0 0 1 1
HC 0.102100 0.000000
11 CG1 0 0 0 2 2
11 CG1 0 0 0 1 1
CT -0.032300 0.000000
122HG1 0 0 0 2 2
122HG1 0 0 0 1 1
HC 0.032100 0.000000
133HG1 0 0 0 2 2
133HG1 0 0 0 1 1
HC 0.032100 0.000000
14 CD 0 0 0 2 2
14 CD 0 0 0 1 1
CT -0.069900 0.000000
152HD 0 0 0 2 2
152HD 0 0 0 1 1
HC 0.019600 0.000000
163HD 0 0 0 2 2
163HD 0 0 0 1 1
HC 0.019600 0.000000
174HD 0 0 0 2 2
174HD 0 0 0 1 1
HC 0.019600 0.000000
18 C 0 1 0 3 3
18 C 0 1 0 1 1
C 0.834300 0.000000
19 O 0 0 0 3 3
19 O 0 0 0 1 1
O2 -0.819000 0.000000
20 OXT 0 0 0 3 3
20 OXT 0 0 0 1 1
O2 -0.819000 0.000000
1 1 2 0 0
0.000000 0.00000E+00

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

@ -1,4 +1,4 @@
$ILE_N
$ILE_N
4.600000
21 20 37 48 0 0 1
0.000000
@ -14,35 +14,35 @@ $ILE_N
CT 0.025700 0.000000
6 HA 0 0 0 1 1
HP 0.103100 0.000000
7 CB 0 0 0 2 2
7 CB 0 0 0 1 1
CT 0.188500 0.000000
8 HB 0 0 0 2 2
8 HB 0 0 0 1 1
HC 0.021300 0.000000
9 CG2 0 0 0 2 2
9 CG2 0 0 0 1 1
CT -0.372000 0.000000
102HG2 0 0 0 2 2
102HG2 0 0 0 1 1
HC 0.094700 0.000000
113HG2 0 0 0 2 2
113HG2 0 0 0 1 1
HC 0.094700 0.000000
124HG2 0 0 0 2 2
124HG2 0 0 0 1 1
HC 0.094700 0.000000
13 CG1 0 0 0 2 2
13 CG1 0 0 0 1 1
CT -0.038700 0.000000
142HG1 0 0 0 2 2
142HG1 0 0 0 1 1
HC 0.020100 0.000000
153HG1 0 0 0 2 2
153HG1 0 0 0 1 1
HC 0.020100 0.000000
16 CD 0 0 0 2 2
16 CD 0 0 0 1 1
CT -0.090800 0.000000
172HD 0 0 0 2 2
172HD 0 0 0 1 1
HC 0.022600 0.000000
183HD 0 0 0 2 2
183HD 0 0 0 1 1
HC 0.022600 0.000000
194HD 0 0 0 2 2
194HD 0 0 0 1 1
HC 0.022600 0.000000
20 C 2 1 0 3 3
20 C 2 1 0 1 1
C 0.612300 0.000000
21 O 0 0 0 3 3
21 O 0 0 0 1 1
O -0.571300 0.000000
1 1 2 0 0
0.000000 0.00000E+00

4
src/data/amber_s/IM.sgm
View file

@ -1,5 +1,5 @@
# This is an automatically generated segment file
#
# This is an automatically generated segment file
#
4.600000
1 0 0 0 0 0 1
0.000000

4
src/data/amber_s/K.sgm
View file

@ -1,5 +1,5 @@
# This is an automatically generated segment file
#
# This is an automatically generated segment file
#
4.600000
1 0 0 0 0 0 1
0.000000

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

@ -1,4 +1,4 @@
$LEU
$LEU
4.600000
19 18 32 42 0 4 1
0.000000
@ -10,35 +10,35 @@ $LEU
CT -0.051800 0.000000
4 HA 0 0 0 1 1
H1 0.092200 0.000000
5 CB 0 0 0 2 2
5 CB 0 0 0 1 1
CT -0.110200 0.000000
62HB 0 0 0 2 2
62HB 0 0 0 1 1
HC 0.045700 0.000000
73HB 0 0 0 2 2
73HB 0 0 0 1 1
HC 0.045700 0.000000
8 CG 0 0 0 2 2
8 CG 0 0 0 1 1
CT 0.353100 0.000000
9 HG 0 0 0 2 2
9 HG 0 0 0 1 1
HC -0.036100 0.000000
10 CD1 0 0 0 2 2
10 CD1 0 0 0 1 1
CT -0.412100 0.000000
112HD1 0 0 0 2 2
112HD1 0 0 0 1 1
HC 0.100000 0.000000
123HD1 0 0 0 2 2
123HD1 0 0 0 1 1
HC 0.100000 0.000000
134HD1 0 0 0 2 2
134HD1 0 0 0 1 1
HC 0.100000 0.000000
14 CD2 0 0 0 2 2
14 CD2 0 0 0 1 1
CT -0.412100 0.000000
152HD2 0 0 0 2 2
152HD2 0 0 0 1 1
HC 0.100000 0.000000
163HD2 0 0 0 2 2
163HD2 0 0 0 1 1
HC 0.100000 0.000000
174HD2 0 0 0 2 2
174HD2 0 0 0 1 1
HC 0.100000 0.000000
18 C 2 1 0 3 3
18 C 2 1 0 1 1
C 0.597300 0.000000
19 O 0 0 0 3 3
19 O 0 0 0 1 1
O -0.567900 0.000000
1 1 2 0 0
0.000000 0.00000E+00

34
src/data/amber_s/LEU_C.sgm
View file

@ -1,4 +1,4 @@
$LEU_C
$LEU_C
4.600000
20 19 34 45 1 0 1
0.000000
@ -10,37 +10,37 @@ $LEU_C
CT -0.284700 0.000000
4 HA 0 0 0 1 1
H1 0.134600 0.000000
5 CB 0 0 0 2 2
5 CB 0 0 0 1 1
CT -0.246900 0.000000
62HB 0 0 0 2 2
62HB 0 0 0 1 1
HC 0.097400 0.000000
73HB 0 0 0 2 2
73HB 0 0 0 1 1
HC 0.097400 0.000000
8 CG 0 0 0 2 2
8 CG 0 0 0 1 1
CT 0.370600 0.000000
9 HG 0 0 0 2 2
9 HG 0 0 0 1 1
HC -0.037400 0.000000
10 CD1 0 0 0 2 2
10 CD1 0 0 0 1 1
CT -0.416300 0.000000
112HD1 0 0 0 2 2
112HD1 0 0 0 1 1
HC 0.103800 0.000000
123HD1 0 0 0 2 2
123HD1 0 0 0 1 1
HC 0.103800 0.000000
134HD1 0 0 0 2 2
134HD1 0 0 0 1 1
HC 0.103800 0.000000
14 CD2 0 0 0 2 2
14 CD2 0 0 0 1 1
CT -0.416300 0.000000
152HD2 0 0 0 2 2
152HD2 0 0 0 1 1
HC 0.103800 0.000000
163HD2 0 0 0 2 2
163HD2 0 0 0 1 1
HC 0.103800 0.000000
174HD2 0 0 0 2 2
174HD2 0 0 0 1 1
HC 0.103800 0.000000
18 C 0 1 0 3 3
18 C 0 1 0 1 1
C 0.832600 0.000000
19 O 0 0 0 3 3
19 O 0 0 0 1 1
O2 -0.819900 0.000000
20 OXT 0 0 0 3 3
20 OXT 0 0 0 1 1
O2 -0.819900 0.000000
1 1 2 0 0
0.000000 0.00000E+00

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

@ -1,4 +1,4 @@
$LEU_N
$LEU_N
4.600000
21 20 37 48 0 0 1
0.000000
@ -14,35 +14,35 @@ $LEU_N
CT 0.010400 0.000000
6 HA 0 0 0 1 1
HP 0.105300 0.000000
7 CB 0 0 0 2 2
7 CB 0 0 0 1 1
CT -0.024400 0.000000
82HB 0 0 0 2 2
82HB 0 0 0 1 1
HC 0.025600 0.000000
93HB 0 0 0 2 2
93HB 0 0 0 1 1
HC 0.025600 0.000000
10 CG 0 0 0 2 2
10 CG 0 0 0 1 1
CT 0.342100 0.000000
11 HG 0 0 0 2 2
11 HG 0 0 0 1 1
HC -0.038000 0.000000
12 CD1 0 0 0 2 2
12 CD1 0 0 0 1 1
CT -0.410600 0.000000
132HD1 0 0 0 2 2
132HD1 0 0 0 1 1
HC 0.098000 0.000000
143HD1 0 0 0 2 2
143HD1 0 0 0 1 1
HC 0.098000 0.000000
154HD1 0 0 0 2 2
154HD1 0 0 0 1 1
HC 0.098000 0.000000
16 CD2 0 0 0 2 2
16 CD2 0 0 0 1 1
CT -0.410400 0.000000
172HD2 0 0 0 2 2
172HD2 0 0 0 1 1
HC 0.098000 0.000000
183HD2 0 0 0 2 2
183HD2 0 0 0 1 1
HC 0.098000 0.000000
194HD2 0 0 0 2 2
194HD2 0 0 0 1 1
HC 0.098000 0.000000
20 C 2 1 0 3 3
20 C 2 1 0 1 1
C 0.612300 0.000000
21 O 0 0 0 3 3
21 O 0 0 0 1 1
O -0.571300 0.000000
1 1 2 0 0
0.000000 0.00000E+00

38
src/data/amber_s/LYS.sgm
View file

@ -1,4 +1,4 @@
$LYS
$LYS
4.600000
22 21 38 51 0 0 1
0.000000
@ -10,41 +10,41 @@ $LYS
CT -0.240000 0.000000
4 HA 0 0 0 1 1
H1 0.142600 0.000000
5 CB 0 0 0 2 2
5 CB 0 0 0 1 1
CT -0.009400 0.000000
62HB 0 0 0 2 2
62HB 0 0 0 1 1
HC 0.036200 0.000000
73HB 0 0 0 2 2
73HB 0 0 0 1 1
HC 0.036200 0.000000
8 CG 0 0 0 2 2
8 CG 0 0 0 1 1
CT 0.018700 0.000000
92HG 0 0 0 2 2
92HG 0 0 0 1 1
HC 0.010300 0.000000
103HG 0 0 0 2 2
103HG 0 0 0 1 1
HC 0.010300 0.000000
11 CD 0 0 0 2 2
11 CD 0 0 0 1 1
CT -0.047900 0.000000
122HD 0 0 0 2 2
122HD 0 0 0 1 1
HC 0.062100 0.000000
133HD 0 0 0 2 2
133HD 0 0 0 1 1
HC 0.062100 0.000000
14 CE 0 0 0 2 2
14 CE 0 0 0 1 1
CT -0.014300 0.000000
152HE 0 0 0 2 2
152HE 0 0 0 1 1
HP 0.113500 0.000000
163HE 0 0 0 2 2
163HE 0 0 0 1 1
HP 0.113500 0.000000
17 NZ 0 0 0 2 2
17 NZ 0 0 0 1 1
N3 -0.385400 0.000000
182HZ 0 0 0 2 2
182HZ 0 0 0 1 1
H 0.340000 0.000000
193HZ 0 0 0 2 2
193HZ 0 0 0 1 1
H 0.340000 0.000000
204HZ 0 0 0 2 2
204HZ 0 0 0 1 1
H 0.340000 0.000000
21 C 2 1 0 3 3
21 C 2 1 0 1 1
C 0.734100 0.000000
22 O 0 0 0 3 3
22 O 0 0 0 1 1
O -0.589400 0.000000
1 1 2 0 0
0.000000 0.00000E+00

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

@ -1,4 +1,4 @@
$LYS_C
$LYS_C
4.600000
23 22 40 54 1 0 1
0.000000
@ -10,43 +10,43 @@ $LYS_C
CT -0.290300 0.000000
4 HA 0 0 0 1 1
H1 0.143800 0.000000
5 CB 0 0 0 2 2
5 CB 0 0 0 1 1
CT -0.053800 0.000000
62HB 0 0 0 2 2
62HB 0 0 0 1 1
HC 0.048200 0.000000
73HB 0 0 0 2 2
73HB 0 0 0 1 1
HC 0.048200 0.000000
8 CG 0 0 0 2 2
8 CG 0 0 0 1 1
CT 0.022700 0.000000
92HG 0 0 0 2 2
92HG 0 0 0 1 1
HC 0.013400 0.000000
103HG 0 0 0 2 2
103HG 0 0 0 1 1
HC 0.013400 0.000000
11 CD 0 0 0 2 2
11 CD 0 0 0 1 1
CT -0.039200 0.000000
122HD 0 0 0 2 2
122HD 0 0 0 1 1
HC 0.061100 0.000000
133HD 0 0 0 2 2
133HD 0 0 0 1 1
HC 0.061100 0.000000
14 CE 0 0 0 2 2
14 CE 0 0 0 1 1
CT -0.017600 0.000000
152HE 0 0 0 2 2
152HE 0 0 0 1 1
HP 0.112100 0.000000
163HE 0 0 0 2 2
163HE 0 0 0 1 1
HP 0.112100 0.000000
17 NZ 0 0 0 2 2
17 NZ 0 0 0 1 1
N3 -0.374100 0.000000
182HZ 0 0 0 2 2
182HZ 0 0 0 1 1
H 0.337400 0.000000
193HZ 0 0 0 2 2
193HZ 0 0 0 1 1
H 0.337400 0.000000
204HZ 0 0 0 2 2
204HZ 0 0 0 1 1
H 0.337400 0.000000
21 C 0 1 0 3 3
21 C 0 1 0 1 1
C 0.848800 0.000000
22 O 0 0 0 3 3
22 O 0 0 0 1 1
O2 -0.825200 0.000000
23 OXT 0 0 0 3 3
23 OXT 0 0 0 1 1
O2 -0.825200 0.000000
1 1 2 0 0
0.000000 0.00000E+00

38
src/data/amber_s/LYS_N.sgm
View file

@ -1,4 +1,4 @@
$LYS_N
$LYS_N
4.600000
24 23 43 57 0 0 1
0.000000
@ -14,41 +14,41 @@ $LYS_N
CT 0.151000 0.000000
6 HA 0 0 0 1 1
HP 0.048000 0.000000
7 CB 0 0 0 2 2
7 CB 0 0 0 1 1
CT -0.098000 0.000000
82HB 0 0 0 2 2
82HB 0 0 0 1 1
HC 0.038000 0.000000
93HB 0 0 0 2 2
93HB 0 0 0 1 1
HC 0.038000 0.000000
10 CG 0 0 0 2 2
10 CG 0 0 0 1 1
CT -0.160000 0.000000
112HG 0 0 0 2 2
112HG 0 0 0 1 1
HC 0.116000 0.000000
123HG 0 0 0 2 2
123HG 0 0 0 1 1
HC 0.116000 0.000000
13 CD 0 0 0 2 2
13 CD 0 0 0 1 1
CT -0.180000 0.000000
142HD 0 0 0 2 2
142HD 0 0 0 1 1
HC 0.122000 0.000000
153HD 0 0 0 2 2
153HD 0 0 0 1 1
HC 0.122000 0.000000
16 CE 0 0 0 2 2
16 CE 0 0 0 1 1
CT -0.038000 0.000000
172HE 0 0 0 2 2
172HE 0 0 0 1 1
HP 0.098000 0.000000
183HE 0 0 0 2 2
183HE 0 0 0 1 1
HP 0.098000 0.000000
19 NZ 0 0 0 2 2
19 NZ 0 0 0 1 1
N3 -0.138000 0.000000
202HZ 0 0 0 2 2
202HZ 0 0 0 1 1
H 0.294000 0.000000
213HZ 0 0 0 2 2
213HZ 0 0 0 1 1
H 0.294000 0.000000
224HZ 0 0 0 2 2
224HZ 0 0 0 1 1
H 0.294000 0.000000
23 C 2 1 0 3 3
23 C 2 1 0 1 1
C 0.616000 0.000000
24 O 0 0 0 3 3
24 O 0 0 0 1 1
O -0.504000 0.000000
1 1 2 0 0
0.000000 0.00000E+00

28
src/data/amber_s/MET.sgm
View file

@ -1,4 +1,4 @@
$MET
$MET
4.600000
17 16 27 30 0 4 1
0.000000
@ -10,31 +10,31 @@ $MET
CT -0.023700 0.000000
4 HA 0 0 0 1 1
H1 0.088000 0.000000
5 CB 0 0 0 2 2
5 CB 0 0 0 1 1
CT 0.034200 0.000000
62HB 0 0 0 2 2
62HB 0 0 0 1 1
HC 0.024100 0.000000
73HB 0 0 0 2 2
73HB 0 0 0 1 1
HC 0.024100 0.000000
8 CG 0 0 0 2 2
8 CG 0 0 0 1 1
CT 0.001800 0.000000
92HG 0 0 0 2 2
92HG 0 0 0 1 1
H1 0.044000 0.000000
103HG 0 0 0 2 2
103HG 0 0 0 1 1
H1 0.044000 0.000000
11 SD 0 0 0 2 2
11 SD 0 0 0 1 1
S -0.273700 0.000000
12 CE 0 0 0 2 2
12 CE 0 0 0 1 1
CT -0.053600 0.000000
132HE 0 0 0 2 2
132HE 0 0 0 1 1
H1 0.068400 0.000000
143HE 0 0 0 2 2
143HE 0 0 0 1 1
H1 0.068400 0.000000
154HE 0 0 0 2 2
154HE 0 0 0 1 1
H1 0.068400 0.000000
16 C 2 1 0 3 3
16 C 2 1 0 1 1
C 0.597300 0.000000
17 O 0 0 0 3 3
17 O 0 0 0 1 1
O -0.567900 0.000000
1 1 2 0 0
0.000000 0.00000E+00

30
src/data/amber_s/MET_C.sgm
View file

@ -1,4 +1,4 @@
$MET_C
$MET_C
4.600000
18 17 29 33 1 0 1
0.000000
@ -10,33 +10,33 @@ $MET_C
CT -0.259700 0.000000
4 HA 0 0 0 1 1
H1 0.127700 0.000000
5 CB 0 0 0 2 2
5 CB 0 0 0 1 1
CT -0.023600 0.000000
62HB 0 0 0 2 2
62HB 0 0 0 1 1
HC 0.048000 0.000000
73HB 0 0 0 2 2
73HB 0 0 0 1 1
HC 0.048000 0.000000
8 CG 0 0 0 2 2
8 CG 0 0 0 1 1
CT 0.049200 0.000000
92HG 0 0 0 2 2
92HG 0 0 0 1 1
H1 0.031700 0.000000
103HG 0 0 0 2 2
103HG 0 0 0 1 1
H1 0.031700 0.000000
11 SD 0 0 0 2 2
11 SD 0 0 0 1 1
S -0.269200 0.000000
12 CE 0 0 0 2 2
12 CE 0 0 0 1 1
CT -0.037600 0.000000
132HE 0 0 0 2 2
132HE 0 0 0 1 1
H1 0.062500 0.000000
143HE 0 0 0 2 2
143HE 0 0 0 1 1
H1 0.062500 0.000000
154HE 0 0 0 2 2
154HE 0 0 0 1 1
H1 0.062500 0.000000
16 C 0 1 0 3 3
16 C 0 1 0 1 1
C 0.801300 0.000000
17 O 0 0 0 3 3
17 O 0 0 0 1 1
O2 -0.810500 0.000000
18 OXT 0 0 0 3 3
18 OXT 0 0 0 1 1
O2 -0.810500 0.000000
1 1 2 0 0
0.000000 0.00000E+00

28
src/data/amber_s/MET_N.sgm
View file

@ -1,4 +1,4 @@
$MET_N
$MET_N
4.600000
19 18 32 36 0 0 1
0.000000
@ -14,31 +14,31 @@ $MET_N
CT 0.022100 0.000000
6 HA 0 0 0 1 1
HP 0.111600 0.000000
7 CB 0 0 0 2 2
7 CB 0 0 0 1 1
CT 0.086500 0.000000
82HB 0 0 0 2 2
82HB 0 0 0 1 1
HC 0.012500 0.000000
93HB 0 0 0 2 2
93HB 0 0 0 1 1
HC 0.012500 0.000000
10 CG 0 0 0 2 2
10 CG 0 0 0 1 1
CT 0.033400 0.000000
112HG 0 0 0 2 2
112HG 0 0 0 1 1
H1 0.029200 0.000000
123HG 0 0 0 2 2
123HG 0 0 0 1 1
H1 0.029200 0.000000
13 SD 0 0 0 2 2
13 SD 0 0 0 1 1
S -0.277400 0.000000
14 CE 0 0 0 2 2
14 CE 0 0 0 1 1
CT -0.034100 0.000000
152HE 0 0 0 2 2
152HE 0 0 0 1 1
H1 0.059700 0.000000
163HE 0 0 0 2 2
163HE 0 0 0 1 1
H1 0.059700 0.000000
174HE 0 0 0 2 2
174HE 0 0 0 1 1
H1 0.059700 0.000000
18 C 2 1 0 3 3
18 C 2 1 0 1 1
C 0.612300 0.000000
19 O 0 0 0 3 3
19 O 0 0 0 1 1
O -0.571300 0.000000
1 1 2 0 0
0.000000 0.00000E+00

2
src/data/amber_s/NME_C.sgm
View file

@ -1,4 +1,4 @@
$NME_C
$NME_C
4.600000
6 5 7 3 0 0 1
0.000000

4
src/data/amber_s/Na.sgm
View file

@ -1,5 +1,5 @@
# This is an automatically generated segment file
#
# This is an automatically generated segment file
#
4.600000
1 0 0 0 0 0 1
0.000000

34
src/data/amber_s/PHE.sgm
View file

@ -1,4 +1,4 @@
$PHE
$PHE
4.600000
20 20 32 45 6 7 1
0.000000
@ -10,37 +10,37 @@ $PHE
CT -0.002400 0.000000
4 HA 0 0 0 1 1
H1 0.097800 0.000000
5 CB 0 0 0 2 2
5 CB 0 0 0 1 1
CT -0.034300 0.000000
62HB 0 0 0 2 2
62HB 0 0 0 1 1
HC 0.029500 0.000000
73HB 0 0 0 2 2
73HB 0 0 0 1 1
HC 0.029500 0.000000
8 CG 0 1 0 2 2
8 CG 0 1 0 1 1
CA 0.011800 0.000000
9 CD1 0 1 0 2 2
9 CD1 0 1 0 1 1
CA -0.125600 0.000000
10 HD1 0 0 0 2 2
10 HD1 0 0 0 1 1
HA 0.133000 0.000000
11 CE1 0 1 0 2 2
11 CE1 0 1 0 1 1
CA -0.170400 0.000000
12 HE1 0 0 0 2 2
12 HE1 0 0 0 1 1
HA 0.143000 0.000000
13 CZ 0 1 0 2 2
13 CZ 0 1 0 1 1
CA -0.107200 0.000000
14 HZ 0 0 0 2 2
14 HZ 0 0 0 1 1
HA 0.129700 0.000000
15 CE2 0 1 0 2 2
15 CE2 0 1 0 1 1
CA -0.170400 0.000000
16 HE2 0 0 0 2 2
16 HE2 0 0 0 1 1
HA 0.143000 0.000000
17 CD2 0 1 0 2 2
17 CD2 0 1 0 1 1
CA -0.125600 0.000000
18 HD2 0 0 0 2 2
18 HD2 0 0 0 1 1
HA 0.133000 0.000000
19 C 2 1 0 3 3
19 C 2 1 0 1 1
C 0.597300 0.000000
20 O 0 0 0 3 3
20 O 0 0 0 1 1
O -0.567900 0.000000
1 1 2 0 0
0.000000 0.00000E+00

36
src/data/amber_s/PHE_C.sgm
View file

@ -1,4 +1,4 @@
$PHE_C
$PHE_C
4.600000
21 21 34 48 7 0 1
0.000000
@ -10,39 +10,39 @@ $PHE_C
CT -0.182500 0.000000
4 HA 0 0 0 1 1
H1 0.109800 0.000000
5 CB 0 0 0 2 2
5 CB 0 0 0 1 1
CT -0.095900 0.000000
62HB 0 0 0 2 2
62HB 0 0 0 1 1
HC 0.044300 0.000000
73HB 0 0 0 2 2
73HB 0 0 0 1 1
HC 0.044300 0.000000
8 CG 0 1 0 2 2
8 CG 0 1 0 1 1
CA 0.055200 0.000000
9 CD1 0 1 0 2 2
9 CD1 0 1 0 1 1
CA -0.130000 0.000000
10 HD1 0 0 0 2 2
10 HD1 0 0 0 1 1
HA 0.140800 0.000000
11 CE1 0 1 0 2 2
11 CE1 0 1 0 1 1
CA -0.184700 0.000000
12 HE1 0 0 0 2 2
12 HE1 0 0 0 1 1
HA 0.146100 0.000000
13 CZ 0 1 0 2 2
13 CZ 0 1 0 1 1
CA -0.094400 0.000000
14 HZ 0 0 0 2 2
14 HZ 0 0 0 1 1
HA 0.128000 0.000000
15 CE2 0 1 0 2 2
15 CE2 0 1 0 1 1
CA -0.184700 0.000000
16 HE2 0 0 0 2 2
16 HE2 0 0 0 1 1
HA 0.146100 0.000000
17 CD2 0 1 0 2 2
17 CD2 0 1 0 1 1
CA -0.130000 0.000000
18 HD2 0 0 0 2 2
18 HD2 0 0 0 1 1
HA 0.140800 0.000000
19 C 0 1 0 3 3
19 C 0 1 0 1 1
C 0.766000 0.000000
20 O 0 0 0 3 3
20 O 0 0 0 1 1
O2 -0.802600 0.000000
21 OXT 0 0 0 3 3
21 OXT 0 0 0 1 1
O2 -0.802600 0.000000
1 1 2 0 0
0.000000 0.00000E+00

34
src/data/amber_s/PHE_N.sgm
View file

@ -1,4 +1,4 @@
$PHE_N
$PHE_N
4.600000
22 22 37 51 6 0 1
0.000000
@ -14,37 +14,37 @@ $PHE_N
CT 0.073300 0.000000
6 HA 0 0 0 1 1
HP 0.104100 0.000000
7 CB 0 0 0 2 2
7 CB 0 0 0 1 1
CT 0.033000 0.000000
82HB 0 0 0 2 2
82HB 0 0 0 1 1
HC 0.010400 0.000000
93HB 0 0 0 2 2
93HB 0 0 0 1 1
HC 0.010400 0.000000
10 CG 0 1 0 2 2
10 CG 0 1 0 1 1
CA 0.003100 0.000000
11 CD1 0 1 0 2 2
11 CD1 0 1 0 1 1
CA -0.139200 0.000000
12 HD1 0 0 0 2 2
12 HD1 0 0 0 1 1
HA 0.137400 0.000000
13 CE1 0 1 0 2 2
13 CE1 0 1 0 1 1
CA -0.160200 0.000000
14 HE1 0 0 0 2 2
14 HE1 0 0 0 1 1
HA 0.143300 0.000000
15 CZ 0 1 0 2 2
15 CZ 0 1 0 1 1
CA -0.120800 0.000000
16 HZ 0 0 0 2 2
16 HZ 0 0 0 1 1
HA 0.132900 0.000000
17 CE2 0 1 0 2 2
17 CE2 0 1 0 1 1
CA -0.160300 0.000000
18 HE2 0 0 0 2 2
18 HE2 0 0 0 1 1
HA 0.143300 0.000000
19 CD2 0 1 0 2 2
19 CD2 0 1 0 1 1
CA -0.139100 0.000000
20 HD2 0 0 0 2 2
20 HD2 0 0 0 1 1
HA 0.137400 0.000000
21 C 2 1 0 3 3
21 C 2 1 0 1 1
C 0.612300 0.000000
22 O 0 0 0 3 3
22 O 0 0 0 1 1
O -0.571300 0.000000
1 1 2 0 0
0.000000 0.00000E+00

24
src/data/amber_s/PRO.sgm
View file

@ -1,4 +1,4 @@
$PRO
$PRO
4.600000
14 14 26 36 1 0 1
0.000000
@ -8,27 +8,27 @@ $PRO
CT -0.026600 0.000000
3 HA 0 0 0 1 1
H1 0.064100 0.000000
4 CB 0 0 0 2 2
4 CB 0 0 0 1 1
CT -0.007000 0.000000
52HB 0 0 0 2 2
52HB 0 0 0 1 1
HC 0.025300 0.000000
63HB 0 0 0 2 2
63HB 0 0 0 1 1
HC 0.025300 0.000000
7 CG 0 0 0 2 2
7 CG 0 0 0 1 1
CT 0.018900 0.000000
82HG 0 0 0 2 2
82HG 0 0 0 1 1
HC 0.021300 0.000000
93HG 0 0 0 2 2
93HG 0 0 0 1 1
HC 0.021300 0.000000
10 CD 0 0 0 2 2
10 CD 0 0 0 1 1
CT 0.019200 0.000000
112HD 0 0 0 2 2
112HD 0 0 0 1 1
H1 0.039100 0.000000
123HD 0 0 0 2 2
123HD 0 0 0 1 1
H1 0.039100 0.000000
13 C 2 1 0 3 3
13 C 2 1 0 1 1
C 0.589600 0.000000
14 O 0 0 0 3 3
14 O 0 0 0 1 1
O -0.574800 0.000000
1 1 2 0 0
0.000000 0.00000E+00

26
src/data/amber_s/PRO_C.sgm
View file

@ -1,4 +1,4 @@
$PRO_C
$PRO_C
4.600000
15 15 28 39 2 0 1
0.000000
@ -8,29 +8,29 @@ $PRO_C
CT -0.133600 0.000000
3 HA 0 0 0 1 1
H1 0.077600 0.000000
4 CB 0 0 0 2 2
4 CB 0 0 0 1 1
CT -0.054300 0.000000
52HB 0 0 0 2 2
52HB 0 0 0 1 1
HC 0.038100 0.000000
63HB 0 0 0 2 2
63HB 0 0 0 1 1
HC 0.038100 0.000000
7 CG 0 0 0 2 2
7 CG 0 0 0 1 1
CT 0.046600 0.000000
82HG 0 0 0 2 2
82HG 0 0 0 1 1
HC 0.017200 0.000000
93HG 0 0 0 2 2
93HG 0 0 0 1 1
HC 0.017200 0.000000
10 CD 0 0 0 2 2
10 CD 0 0 0 1 1
CT 0.043400 0.000000
112HD 0 0 0 2 2
112HD 0 0 0 1 1
H1 0.033100 0.000000
123HD 0 0 0 2 2
123HD 0 0 0 1 1
H1 0.033100 0.000000
13 C 0 1 0 3 3
13 C 0 1 0 1 1
C 0.663100 0.000000
14 O 0 0 0 3 3
14 O 0 0 0 1 1
O2 -0.769700 0.000000
15 OXT 0 0 0 3 3
15 OXT 0 0 0 1 1
O2 -0.769700 0.000000
1 1 2 0 0
0.000000 0.00000E+00

24
src/data/amber_s/PRO_N.sgm
View file

@ -1,4 +1,4 @@
$PRO_N
$PRO_N
4.600000
16 16 31 48 0 0 1
0.000000
@ -12,27 +12,27 @@ $PRO_N
CT 0.100000 0.000000
5 HA 0 0 0 1 1
HP 0.100000 0.000000
6 CB 0 0 0 2 2
6 CB 0 0 0 1 1
CT -0.115000 0.000000
72HB 0 0 0 2 2
72HB 0 0 0 1 1
HC 0.100000 0.000000
83HB 0 0 0 2 2
83HB 0 0 0 1 1
HC 0.100000 0.000000
9 CG 0 0 0 2 2
9 CG 0 0 0 1 1
CT -0.121000 0.000000
102HG 0 0 0 2 2
102HG 0 0 0 1 1
HC 0.100000 0.000000
113HG 0 0 0 2 2
113HG 0 0 0 1 1
HC 0.100000 0.000000
12 CD 0 0 0 2 2
12 CD 0 0 0 1 1
CT -0.012000 0.000000
132HD 0 0 0 2 2
132HD 0 0 0 1 1
HP 0.100000 0.000000
143HD 0 0 0 2 2
143HD 0 0 0 1 1
HP 0.100000 0.000000
15 C 2 1 0 3 3
15 C 2 1 0 1 1
C 0.526000 0.000000
16 O 0 0 0 3 3
16 O 0 0 0 1 1
O -0.500000 0.000000
1 1 2 0 0
0.000000 0.00000E+00

16
src/data/amber_s/SER.sgm
View file

@ -1,4 +1,4 @@
$SER
$SER
4.600000
11 10 15 18 0 1 1
0.000000
@ -10,19 +10,19 @@ $SER
CT -0.024900 0.000000
4 HA 0 0 0 1 1
H1 0.084300 0.000000
5 CB 0 0 0 2 2
5 CB 0 0 0 1 1
CT 0.211700 0.000000
62HB 0 0 0 2 2
62HB 0 0 0 1 1
H1 0.035200 0.000000
73HB 0 0 0 2 2
73HB 0 0 0 1 1
H1 0.035200 0.000000
8 OG 0 0 0 2 2
8 OG 0 0 0 1 1
OH -0.654600 0.000000
9 HG 0 0 0 2 2
9 HG 0 0 0 1 1
HO 0.427500 0.000000
10 C 2 1 0 3 3
10 C 2 1 0 1 1
C 0.597300 0.000000
11 O 0 0 0 3 3
11 O 0 0 0 1 1
O -0.567900 0.000000
1 1 2 0 0
0.000000 0.00000E+00

18
src/data/amber_s/SER_C.sgm
View file

@ -1,4 +1,4 @@
$SER_C
$SER_C
4.600000
12 11 17 21 1 0 1
0.000000
@ -10,21 +10,21 @@ $SER_C
CT -0.272200 0.000000
4 HA 0 0 0 1 1
H1 0.130400 0.000000
5 CB 0 0 0 2 2
5 CB 0 0 0 1 1
CT 0.112300 0.000000
62HB 0 0 0 2 2
62HB 0 0 0 1 1
H1 0.081300 0.000000
73HB 0 0 0 2 2
73HB 0 0 0 1 1
H1 0.081300 0.000000
8 OG 0 0 0 2 2
8 OG 0 0 0 1 1
OH -0.651400 0.000000
9 HG 0 0 0 2 2
9 HG 0 0 0 1 1
HO 0.447400 0.000000
10 C 0 1 0 3 3
10 C 0 1 0 1 1
C 0.811300 0.000000
11 O 0 0 0 3 3
11 O 0 0 0 1 1
O2 -0.813200 0.000000
12 OXT 0 0 0 3 3
12 OXT 0 0 0 1 1
O2 -0.813200 0.000000
1 1 2 0 0
0.000000 0.00000E+00

16
src/data/amber_s/SER_N.sgm
View file

@ -1,4 +1,4 @@
$SER_N
$SER_N
4.600000
13 12 20 24 0 0 1
0.000000
@ -14,19 +14,19 @@ $SER_N
CT 0.056700 0.000000
6 HA 0 0 0 1 1
HP 0.078200 0.000000
7 CB 0 0 0 2 2
7 CB 0 0 0 1 1
CT 0.259600 0.000000
82HB 0 0 0 2 2
82HB 0 0 0 1 1
H1 0.027300 0.000000
93HB 0 0 0 2 2
93HB 0 0 0 1 1
H1 0.027300 0.000000
10 OG 0 0 0 2 2
10 OG 0 0 0 1 1
OH -0.671400 0.000000
11 HG 0 0 0 2 2
11 HG 0 0 0 1 1
HO 0.423900 0.000000
12 C 2 1 0 3 3
12 C 2 1 0 1 1
C 0.616300 0.000000
13 O 0 0 0 3 3
13 O 0 0 0 1 1
O -0.572200 0.000000
1 1 2 0 0
0.000000 0.00000E+00

8
src/data/amber_s/SPC_M.sgm
View file

@ -1,12 +1,12 @@
$SPC_M
$SPC_M
4.600000
3 3 0 0 0 0 1
0.000000
1 OW 0 0 0 1 0
1 OW 0 0 0 1 1
OW -0.820000 0.000000
22HW 0 0 0 1 0
22HW 0 0 0 1 1
HW 0.410000 0.000000
33HW 0 0 0 1 0
33HW 0 0 0 1 1
HW 0.410000 0.000000
1 1 2 1 0
0.100000 0.50000E+06

22
src/data/amber_s/THR.sgm
View file

@ -1,4 +1,4 @@
$THR
$THR
4.600000
14 13 21 27 0 2 1
0.000000
@ -10,25 +10,25 @@ $THR
CT -0.038900 0.000000
4 HA 0 0 0 1 1
H1 0.100700 0.000000
5 CB 0 0 0 2 2
5 CB 0 0 0 1 1
CT 0.365400 0.000000
6 HB 0 0 0 2 2
6 HB 0 0 0 1 1
H1 0.004300 0.000000
7 CG2 0 0 0 2 2
7 CG2 0 0 0 1 1
CT -0.243800 0.000000
82HG2 0 0 0 2 2
82HG2 0 0 0 1 1
HC 0.064200 0.000000
93HG2 0 0 0 2 2
93HG2 0 0 0 1 1
HC 0.064200 0.000000
104HG2 0 0 0 2 2
104HG2 0 0 0 1 1
HC 0.064200 0.000000
11 OG1 0 0 0 2 2
11 OG1 0 0 0 1 1
OH -0.676100 0.000000
12 HG1 0 0 0 2 2
12 HG1 0 0 0 1 1
HO 0.410200 0.000000
13 C 2 1 0 3 3
13 C 2 1 0 1 1
C 0.597300 0.000000
14 O 0 0 0 3 3
14 O 0 0 0 1 1
O -0.567900 0.000000
1 1 2 0 0
0.000000 0.00000E+00

24
src/data/amber_s/THR_C.sgm
View file

@ -1,4 +1,4 @@
$THR_C
$THR_C
4.600000
15 14 23 30 1 0 1
0.000000
@ -10,27 +10,27 @@ $THR_C
CT -0.242000 0.000000
4 HA 0 0 0 1 1
H1 0.120700 0.000000
5 CB 0 0 0 2 2
5 CB 0 0 0 1 1
CT 0.302500 0.000000
6 HB 0 0 0 2 2
6 HB 0 0 0 1 1
H1 0.007800 0.000000
7 CG2 0 0 0 2 2
7 CG2 0 0 0 1 1
CT -0.185300 0.000000
82HG2 0 0 0 2 2
82HG2 0 0 0 1 1
HC 0.058600 0.000000
93HG2 0 0 0 2 2
93HG2 0 0 0 1 1
HC 0.058600 0.000000
104HG2 0 0 0 2 2
104HG2 0 0 0 1 1
HC 0.058600 0.000000
11 OG1 0 0 0 2 2
11 OG1 0 0 0 1 1
OH -0.649600 0.000000
12 HG1 0 0 0 2 2
12 HG1 0 0 0 1 1
HO 0.411900 0.000000
13 C 0 1 0 3 3
13 C 0 1 0 1 1
C 0.781000 0.000000
14 O 0 0 0 3 3
14 O 0 0 0 1 1
O2 -0.804400 0.000000
15 OXT 0 0 0 3 3
15 OXT 0 0 0 1 1
O2 -0.804400 0.000000
1 1 2 0 0
0.000000 0.00000E+00

22
src/data/amber_s/THR_N.sgm
View file

@ -1,4 +1,4 @@
$THR_N
$THR_N
4.600000
16 15 26 33 0 0 1
0.000000
@ -14,25 +14,25 @@ $THR_N
CT 0.151000 0.000000
6 HA 0 0 0 1 1
HP 0.048000 0.000000
7 CB 0 0 0 2 2
7 CB 0 0 0 1 1
CT 0.170000 0.000000
8 HB 0 0 0 2 2
8 HB 0 0 0 1 1
H1 0.082000 0.000000
9 CG2 0 0 0 2 2
9 CG2 0 0 0 1 1
CT -0.191000 0.000000
102HG2 0 0 0 2 2
102HG2 0 0 0 1 1
HC 0.065000 0.000000
113HG2 0 0 0 2 2
113HG2 0 0 0 1 1
HC 0.065000 0.000000
124HG2 0 0 0 2 2
124HG2 0 0 0 1 1
HC 0.065000 0.000000
13 OG1 0 0 0 2 2
13 OG1 0 0 0 1 1
OH -0.550000 0.000000
14 HG1 0 0 0 2 2
14 HG1 0 0 0 1 1
HO 0.310000 0.000000
15 C 2 1 0 3 3
15 C 2 1 0 1 1
C 0.616000 0.000000
16 O 0 0 0 3 3
16 O 0 0 0 1 1
O -0.504000 0.000000
1 1 2 0 0
0.000000 0.00000E+00

42
src/data/amber_s/TRP.sgm
View file

@ -1,4 +1,4 @@
$TRP
$TRP
4.600000
24 25 41 61 7 0 1
0.000000
@ -10,45 +10,45 @@ $TRP
CT -0.027500 0.000000
4 HA 0 0 0 1 1
H1 0.112300 0.000000
5 CB 0 0 0 2 2
5 CB 0 0 0 1 1
CT -0.005000 0.000000
62HB 0 0 0 2 2
62HB 0 0 0 1 1
HC 0.033900 0.000000
73HB 0 0 0 2 2
73HB 0 0 0 1 1
HC 0.033900 0.000000
8 CG 0 1 0 2 2
8 CG 0 1 0 1 1
C* -0.141500 0.000000
9 CD1 0 1 0 2 2
9 CD1 0 1 0 1 1
CW -0.163800 0.000000
10 HD1 0 0 0 2 2
10 HD1 0 0 0 1 1
H4 0.206200 0.000000
11 NE1 0 1 0 2 2
11 NE1 0 1 0 1 1
NA -0.341800 0.000000
12 HE1 0 0 0 2 2
12 HE1 0 0 0 1 1
H 0.341200 0.000000
13 CE2 0 0 0 2 2
13 CE2 0 0 0 1 1
CN 0.138000 0.000000
14 CZ2 0 1 0 2 2
14 CZ2 0 1 0 1 1
CA -0.260100 0.000000
15 HZ2 0 0 0 2 2
15 HZ2 0 0 0 1 1
HA 0.157200 0.000000
16 CH2 0 1 0 2 2
16 CH2 0 1 0 1 1
CA -0.113400 0.000000
17 HH2 0 0 0 2 2
17 HH2 0 0 0 1 1
HA 0.141700 0.000000
18 CZ3 0 1 0 2 2
18 CZ3 0 1 0 1 1
CA -0.197200 0.000000
19 HZ3 0 0 0 2 2
19 HZ3 0 0 0 1 1
HA 0.144700 0.000000
20 CE3 0 1 0 2 2
20 CE3 0 1 0 1 1
CA -0.238700 0.000000
21 HE3 0 0 0 2 2
21 HE3 0 0 0 1 1
HA 0.170000 0.000000
22 CD2 0 0 0 2 2
22 CD2 0 0 0 1 1
CB 0.124300 0.000000
23 C 2 1 0 3 3
23 C 2 1 0 1 1
C 0.597300 0.000000
24 O 0 0 0 3 3
24 O 0 0 0 1 1
O -0.567900 0.000000
1 1 2 0 0
0.000000 0.00000E+00

44
src/data/amber_s/TRP_C.sgm
View file

@ -1,4 +1,4 @@
$TRP_C
$TRP_C
4.600000
25 26 43 64 8 0 1
0.000000
@ -10,47 +10,47 @@ $TRP_C
CT -0.208400 0.000000
4 HA 0 0 0 1 1
H1 0.127200 0.000000
5 CB 0 0 0 2 2
5 CB 0 0 0 1 1
CT -0.074200 0.000000
62HB 0 0 0 2 2
62HB 0 0 0 1 1
HC 0.049700 0.000000
73HB 0 0 0 2 2
73HB 0 0 0 1 1
HC 0.049700 0.000000
8 CG 0 1 0 2 2
8 CG 0 1 0 1 1
C* -0.079600 0.000000
9 CD1 0 1 0 2 2
9 CD1 0 1 0 1 1
CW -0.180800 0.000000
10 HD1 0 0 0 2 2
10 HD1 0 0 0 1 1
H4 0.204300 0.000000
11 NE1 0 1 0 2 2
11 NE1 0 1 0 1 1
NA -0.331600 0.000000
12 HE1 0 0 0 2 2
12 HE1 0 0 0 1 1
H 0.341300 0.000000
13 CE2 0 0 0 2 2
13 CE2 0 0 0 1 1
CN 0.122200 0.000000
14 CZ2 0 1 0 2 2
14 CZ2 0 1 0 1 1
CA -0.259400 0.000000
15 HZ2 0 0 0 2 2
15 HZ2 0 0 0 1 1
HA 0.156700 0.000000
16 CH2 0 1 0 2 2
16 CH2 0 1 0 1 1
CA -0.102000 0.000000
17 HH2 0 0 0 2 2
17 HH2 0 0 0 1 1
HA 0.140100 0.000000
18 CZ3 0 1 0 2 2
18 CZ3 0 1 0 1 1
CA -0.228700 0.000000
19 HZ3 0 0 0 2 2
19 HZ3 0 0 0 1 1
HA 0.150700 0.000000
20 CE3 0 1 0 2 2
20 CE3 0 1 0 1 1
CA -0.183700 0.000000
21 HE3 0 0 0 2 2
21 HE3 0 0 0 1 1
HA 0.149100 0.000000
22 CD2 0 0 0 2 2
22 CD2 0 0 0 1 1
CB 0.107800 0.000000
23 C 0 1 0 3 3
23 C 0 1 0 1 1
C 0.765800 0.000000
24 O 0 0 0 3 3
24 O 0 0 0 1 1
O2 -0.801100 0.000000
25 OXT 0 0 0 3 3
25 OXT 0 0 0 1 1
O2 -0.801100 0.000000
1 1 2 0 0
0.000000 0.00000E+00

42
src/data/amber_s/TRP_N.sgm
View file

@ -1,4 +1,4 @@
$TRP_N
$TRP_N
4.600000
26 27 46 67 7 0 1
0.000000
@ -14,45 +14,45 @@ $TRP_N
CT 0.042100 0.000000
6 HA 0 0 0 1 1
HP 0.116200 0.000000
7 CB 0 0 0 2 2
7 CB 0 0 0 1 1
CT 0.054300 0.000000
82HB 0 0 0 2 2
82HB 0 0 0 1 1
HC 0.022200 0.000000
93HB 0 0 0 2 2
93HB 0 0 0 1 1
HC 0.022200 0.000000
10 CG 0 1 0 2 2
10 CG 0 1 0 1 1
C* -0.165400 0.000000
11 CD1 0 1 0 2 2
11 CD1 0 1 0 1 1
CW -0.178800 0.000000
12 HD1 0 0 0 2 2
12 HD1 0 0 0 1 1
H4 0.219500 0.000000
13 NE1 0 1 0 2 2
13 NE1 0 1 0 1 1
NA -0.344400 0.000000
14 HE1 0 0 0 2 2
14 HE1 0 0 0 1 1
H 0.341200 0.000000
15 CE2 0 0 0 2 2
15 CE2 0 0 0 1 1
CN 0.157500 0.000000
16 CZ2 0 1 0 2 2
16 CZ2 0 1 0 1 1
CA -0.271000 0.000000
17 HZ2 0 0 0 2 2
17 HZ2 0 0 0 1 1
HA 0.158900 0.000000
18 CH2 0 1 0 2 2
18 CH2 0 1 0 1 1
CA -0.108000 0.000000
19 HH2 0 0 0 2 2
19 HH2 0 0 0 1 1
HA 0.141100 0.000000
20 CZ3 0 1 0 2 2
20 CZ3 0 1 0 1 1
CA -0.203400 0.000000
21 HZ3 0 0 0 2 2
21 HZ3 0 0 0 1 1
HA 0.145800 0.000000
22 CE3 0 1 0 2 2
22 CE3 0 1 0 1 1
CA -0.226500 0.000000
23 HE3 0 0 0 2 2
23 HE3 0 0 0 1 1
HA 0.164600 0.000000
24 CD2 0 0 0 2 2
24 CD2 0 0 0 1 1
CB 0.113200 0.000000
25 C 2 1 0 3 3
25 C 2 1 0 1 1
C 0.612300 0.000000
26 O 0 0 0 3 3
26 O 0 0 0 1 1
O -0.571300 0.000000
1 1 2 0 0
0.000000 0.00000E+00

36
src/data/amber_s/TYR.sgm
View file

@ -1,4 +1,4 @@
$TYR
$TYR
4.600000
21 21 33 47 6 8 1
0.000000
@ -10,39 +10,39 @@ $TYR
CT -0.001400 0.000000
4 HA 0 0 0 1 1
H1 0.087600 0.000000
5 CB 0 0 0 2 2
5 CB 0 0 0 1 1
CT -0.015200 0.000000
62HB 0 0 0 2 2
62HB 0 0 0 1 1
HC 0.029500 0.000000
73HB 0 0 0 2 2
73HB 0 0 0 1 1
HC 0.029500 0.000000
8 CG 0 1 0 2 2
8 CG 0 1 0 1 1
CA -0.001100 0.000000
9 CD1 0 1 0 2 2
9 CD1 0 1 0 1 1
CA -0.190600 0.000000
10 HD1 0 0 0 2 2
10 HD1 0 0 0 1 1
HA 0.169900 0.000000
11 CE1 0 1 0 2 2
11 CE1 0 1 0 1 1
CA -0.234100 0.000000
12 HE1 0 0 0 2 2
12 HE1 0 0 0 1 1
HA 0.165600 0.000000
13 CZ 0 1 0 2 2
13 CZ 0 1 0 1 1
C 0.322600 0.000000
14 OH 0 0 0 2 2
14 OH 0 0 0 1 1
OH -0.557900 0.000000
15 HH 0 0 0 2 2
15 HH 0 0 0 1 1
HO 0.399200 0.000000
16 CE2 0 1 0 2 2
16 CE2 0 1 0 1 1
CA -0.234100 0.000000
17 HE2 0 0 0 2 2
17 HE2 0 0 0 1 1
HA 0.165600 0.000000
18 CD2 0 1 0 2 2
18 CD2 0 1 0 1 1
CA -0.190600 0.000000
19 HD2 0 0 0 2 2
19 HD2 0 0 0 1 1
HA 0.169900 0.000000
20 C 2 1 0 3 3
20 C 2 1 0 1 1
C 0.597300 0.000000
21 O 0 0 0 3 3
21 O 0 0 0 1 1
O -0.567900 0.000000
1 1 2 0 0
0.000000 0.00000E+00

38
src/data/amber_s/TYR_C.sgm
View file

@ -1,4 +1,4 @@
$TYR_C
$TYR_C
4.600000
22 22 35 50 7 0 1
0.000000
@ -10,41 +10,41 @@ $TYR_C
CT -0.201500 0.000000
4 HA 0 0 0 1 1
H1 0.109200 0.000000
5 CB 0 0 0 2 2
5 CB 0 0 0 1 1
CT -0.075200 0.000000
62HB 0 0 0 2 2
62HB 0 0 0 1 1
HC 0.049000 0.000000
73HB 0 0 0 2 2
73HB 0 0 0 1 1
HC 0.049000 0.000000
8 CG 0 1 0 2 2
8 CG 0 1 0 1 1
CA 0.024300 0.000000
9 CD1 0 1 0 2 2
9 CD1 0 1 0 1 1
CA -0.192200 0.000000
10 HD1 0 0 0 2 2
10 HD1 0 0 0 1 1
HA 0.178000 0.000000
11 CE1 0 1 0 2 2
11 CE1 0 1 0 1 1
CA -0.245800 0.000000
12 HE1 0 0 0 2 2
12 HE1 0 0 0 1 1
HA 0.167300 0.000000
13 CZ 0 1 0 2 2
13 CZ 0 1 0 1 1
C 0.339500 0.000000
14 OH 0 0 0 2 2
14 OH 0 0 0 1 1
OH -0.564300 0.000000
15 HH 0 0 0 2 2
15 HH 0 0 0 1 1
HO 0.401700 0.000000
16 CE2 0 1 0 2 2
16 CE2 0 1 0 1 1
CA -0.245800 0.000000
17 HE2 0 0 0 2 2
17 HE2 0 0 0 1 1
HA 0.167300 0.000000
18 CD2 0 1 0 2 2
18 CD2 0 1 0 1 1
CA -0.192200 0.000000
19 HD2 0 0 0 2 2
19 HD2 0 0 0 1 1
HA 0.178000 0.000000
20 C 0 1 0 3 3
20 C 0 1 0 1 1
C 0.781700 0.000000
21 O 0 0 0 3 3
21 O 0 0 0 1 1
O2 -0.807000 0.000000
22 OXT 0 0 0 3 3
22 OXT 0 0 0 1 1
O2 -0.807000 0.000000
1 1 2 0 0
0.000000 0.00000E+00

36
src/data/amber_s/TYR_N.sgm
View file

@ -1,4 +1,4 @@
$TYR_N
$TYR_N
4.600000
23 23 38 53 6 0 1
0.000000
@ -14,39 +14,39 @@ $TYR_N
CT 0.057000 0.000000
6 HA 0 0 0 1 1
HP 0.098300 0.000000
7 CB 0 0 0 2 2
7 CB 0 0 0 1 1
CT 0.065900 0.000000
82HB 0 0 0 2 2
82HB 0 0 0 1 1
HC 0.010200 0.000000
93HB 0 0 0 2 2
93HB 0 0 0 1 1
HC 0.010200 0.000000
10 CG 0 1 0 2 2
10 CG 0 1 0 1 1
CA -0.020500 0.000000
11 CD1 0 1 0 2 2
11 CD1 0 1 0 1 1
CA -0.200200 0.000000
12 HD1 0 0 0 2 2
12 HD1 0 0 0 1 1
HA 0.172000 0.000000
13 CE1 0 1 0 2 2
13 CE1 0 1 0 1 1
CA -0.223900 0.000000
14 HE1 0 0 0 2 2
14 HE1 0 0 0 1 1
HA 0.165000 0.000000
15 CZ 0 1 0 2 2
15 CZ 0 1 0 1 1
C 0.313900 0.000000
16 OH 0 0 0 2 2
16 OH 0 0 0 1 1
OH -0.557800 0.000000
17 HH 0 0 0 2 2
17 HH 0 0 0 1 1
HO 0.400100 0.000000
18 CE2 0 1 0 2 2
18 CE2 0 1 0 1 1
CA -0.223900 0.000000
19 HE2 0 0 0 2 2
19 HE2 0 0 0 1 1
HA 0.165000 0.000000
20 CD2 0 1 0 2 2
20 CD2 0 1 0 1 1
CA -0.200200 0.000000
21 HD2 0 0 0 2 2
21 HD2 0 0 0 1 1
HA 0.172000 0.000000
22 C 2 1 0 3 3
22 C 2 1 0 1 1
C 0.612300 0.000000
23 O 0 0 0 3 3
23 O 0 0 0 1 1
O -0.571300 0.000000
1 1 2 0 0
0.000000 0.00000E+00

26
src/data/amber_s/VAL.sgm
View file

@ -1,4 +1,4 @@
$VAL
$VAL
4.600000
16 15 26 33 0 3 1
0.000000
@ -10,29 +10,29 @@ $VAL
CT -0.087500 0.000000
4 HA 0 0 0 1 1
H1 0.096900 0.000000
5 CB 0 0 0 2 2
5 CB 0 0 0 1 1
CT 0.298500 0.000000
6 HB 0 0 0 2 2
6 HB 0 0 0 1 1
HC -0.029700 0.000000
7 CG1 0 0 0 2 2
7 CG1 0 0 0 1 1
CT -0.319200 0.000000
82HG1 0 0 0 2 2
82HG1 0 0 0 1 1
HC 0.079100 0.000000
93HG1 0 0 0 2 2
93HG1 0 0 0 1 1
HC 0.079100 0.000000
104HG1 0 0 0 2 2
104HG1 0 0 0 1 1
HC 0.079100 0.000000
11 CG2 0 0 0 2 2
11 CG2 0 0 0 1 1
CT -0.319200 0.000000
122HG2 0 0 0 2 2
122HG2 0 0 0 1 1
HC 0.079100 0.000000
133HG2 0 0 0 2 2
133HG2 0 0 0 1 1
HC 0.079100 0.000000
144HG2 0 0 0 2 2
144HG2 0 0 0 1 1
HC 0.079100 0.000000
15 C 2 1 0 3 3
15 C 2 1 0 1 1
C 0.597300 0.000000
16 O 0 0 0 3 3
16 O 0 0 0 1 1
O -0.567900 0.000000
1 1 2 0 0
0.000000 0.00000E+00

28
src/data/amber_s/VAL_C.sgm
View file

@ -1,4 +1,4 @@
$VAL_C
$VAL_C
4.600000
17 16 28 36 1 0 1
0.000000
@ -10,31 +10,31 @@ $VAL_C
CT -0.343800 0.000000
4 HA 0 0 0 1 1
H1 0.143800 0.000000
5 CB 0 0 0 2 2
5 CB 0 0 0 1 1
CT 0.194000 0.000000
6 HB 0 0 0 2 2
6 HB 0 0 0 1 1
HC 0.030800 0.000000
7 CG1 0 0 0 2 2
7 CG1 0 0 0 1 1
CT -0.306400 0.000000
82HG1 0 0 0 2 2
82HG1 0 0 0 1 1
HC 0.083600 0.000000
93HG1 0 0 0 2 2
93HG1 0 0 0 1 1
HC 0.083600 0.000000
104HG1 0 0 0 2 2
104HG1 0 0 0 1 1
HC 0.083600 0.000000
11 CG2 0 0 0 2 2
11 CG2 0 0 0 1 1
CT -0.306400 0.000000
122HG2 0 0 0 2 2
122HG2 0 0 0 1 1
HC 0.083600 0.000000
133HG2 0 0 0 2 2
133HG2 0 0 0 1 1
HC 0.083600 0.000000
144HG2 0 0 0 2 2
144HG2 0 0 0 1 1
HC 0.083600 0.000000
15 C 0 1 0 3 3
15 C 0 1 0 1 1
C 0.835000 0.000000
16 O 0 0 0 3 3
16 O 0 0 0 1 1
O2 -0.817300 0.000000
17 OXT 0 0 0 3 3
17 OXT 0 0 0 1 1
O2 -0.817300 0.000000
1 1 2 0 0
0.000000 0.00000E+00

26
src/data/amber_s/VAL_N.sgm
View file

@ -1,4 +1,4 @@
$VAL_N
$VAL_N
4.600000
18 17 31 39 0 0 1
0.000000
@ -14,29 +14,29 @@ $VAL_N
CT -0.005400 0.000000
6 HA 0 0 0 1 1
HP 0.109300 0.000000
7 CB 0 0 0 2 2
7 CB 0 0 0 1 1
CT 0.319600 0.000000
8 HB 0 0 0 2 2
8 HB 0 0 0 1 1
HC -0.022100 0.000000
9 CG1 0 0 0 2 2
9 CG1 0 0 0 1 1
CT -0.312900 0.000000
102HG1 0 0 0 2 2
102HG1 0 0 0 1 1
HC 0.073500 0.000000
113HG1 0 0 0 2 2
113HG1 0 0 0 1 1
HC 0.073500 0.000000
124HG1 0 0 0 2 2
124HG1 0 0 0 1 1
HC 0.073500 0.000000
13 CG2 0 0 0 2 2
13 CG2 0 0 0 1 1
CT -0.312900 0.000000
142HG2 0 0 0 2 2
142HG2 0 0 0 1 1
HC 0.073500 0.000000
153HG2 0 0 0 2 2
153HG2 0 0 0 1 1
HC 0.073500 0.000000
164HG2 0 0 0 2 2
164HG2 0 0 0 1 1
HC 0.073500 0.000000
17 C 2 1 0 3 3
17 C 2 1 0 1 1
C 0.616300 0.000000
18 O 0 0 0 3 3
18 O 0 0 0 1 1
O -0.572200 0.000000
1 1 2 0 0
0.000000 0.00000E+00