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Update frg files to newest file format (add column of zeros)

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This commit is contained in:
Kurt Glaesmann 2009-08-26 17:21:53 +00:00
parent 65100c438d
commit e6298ec6fb
76 changed files with 1418 additions and 1342 deletions
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23
src/data/charmm_s/ALA.frg
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@ -1,15 +1,16 @@
$ALA
10
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 1 1 0.090000 0.000000
5 CB CT3 0 0 2 1 -0.270000 0.000000
62HB HA 0 0 2 1 0.090000 0.000000
73HB HA 0 0 2 1 0.090000 0.000000
84HB HA 0 0 2 1 0.090000 0.000000
9 C C 2 1 3 1 0.510000 0.000000
10 O O 0 0 3 1 -0.510000 0.000000
10 1 1 0
ALA
1 N NH1 1 1 0 1 1 -0.470000 0.000000
2 H H 0 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 0 1 1 0.090000 0.000000
5 CB CT3 0 0 0 2 1 -0.270000 0.000000
62HB HA 0 0 0 2 1 0.090000 0.000000
73HB HA 0 0 0 2 1 0.090000 0.000000
84HB HA 0 0 0 2 1 0.090000 0.000000
9 C C 2 1 0 3 1 0.510000 0.000000
10 O O 0 0 0 3 1 -0.510000 0.000000
1 2
1 3
3 4

27
src/data/charmm_s/ALA_C.frg
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@ -1,16 +1,17 @@
$ALA_C
11
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 1 1 0.090000 0.000000
5 CB CT3 0 0 2 1 -0.270000 0.000000
62HB HA 0 0 2 1 0.090000 0.000000
73HB HA 0 0 2 1 0.090000 0.000000
84HB HA 0 0 2 1 0.090000 0.000000
9 C CC 0 0 3 1 0.340000 0.000000
10 O OC 0 0 3 1 -0.670000 0.000000
11 OXT OC 0 0 3 1 -0.670000 0.000000
$ALA_C
11 1 1 0
ALA_C
1 N NH1 1 1 0 1 1 -0.470000 0.000000
2 H H 0 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 0 1 1 0.090000 0.000000
5 CB CT3 0 0 0 2 1 -0.270000 0.000000
62HB HA 0 0 0 2 1 0.090000 0.000000
73HB HA 0 0 0 2 1 0.090000 0.000000
84HB HA 0 0 0 2 1 0.090000 0.000000
9 C CC 0 0 0 3 1 0.340000 0.000000
10 O OC 0 0 0 3 1 -0.670000 0.000000
11 OXT OC 0 0 0 3 1 -0.670000 0.000000
1 2
1 3
3 4

27
src/data/charmm_s/ALA_N.frg
View file

@ -1,17 +1,18 @@
$ALA_N
12
1 N NH3 0 0 1 1 -0.300000 0.000000
22H HC 0 0 1 1 0.330000 0.000000
33H HC 0 0 1 1 0.330000 0.000000
44H HC 0 0 1 1 0.330000 0.000000
5 CA CT1 0 0 1 1 0.210000 0.000000
6 HA HB 0 0 1 1 0.100000 0.000000
7 CB CT3 0 0 2 1 -0.270000 0.000000
82HB HA 0 0 2 1 0.090000 0.000000
93HB HA 0 0 2 1 0.090000 0.000000
104HB HA 0 0 2 1 0.090000 0.000000
11 C C 2 1 3 1 0.510000 0.000000
12 O O 0 0 3 1 -0.510000 0.000000
12 1 1 0
ALA_N
1 N NH3 0 0 0 1 1 -0.300000 0.000000
22H HC 0 0 0 1 1 0.330000 0.000000
33H HC 0 0 0 1 1 0.330000 0.000000
44H HC 0 0 0 1 1 0.330000 0.000000
5 CA CT1 0 0 0 1 1 0.210000 0.000000
6 HA HB 0 0 0 1 1 0.100000 0.000000
7 CB CT3 0 0 0 2 1 -0.270000 0.000000
82HB HA 0 0 0 2 1 0.090000 0.000000
93HB HA 0 0 0 2 1 0.090000 0.000000
104HB HA 0 0 0 2 1 0.090000 0.000000
11 C C 2 1 0 3 1 0.510000 0.000000
12 O O 0 0 0 3 1 -0.510000 0.000000
1 2
1 3
1 4

51
src/data/charmm_s/ARG.frg
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@ -1,29 +1,30 @@
$ARG
24
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 1 1 0.090000 0.000000
5 CB CT2 0 0 2 1 -0.180000 0.000000
62HB HA 0 0 2 1 0.090000 0.000000
73HB HA 0 0 2 1 0.090000 0.000000
8 CG CT2 0 0 3 1 -0.180000 0.000000
92HG HA 0 0 3 1 0.090000 0.000000
103HG HA 0 0 3 1 0.090000 0.000000
11 CD CT2 0 0 4 1 0.200000 0.000000
122HD HA 0 0 4 1 0.090000 0.000000
133HD HA 0 0 4 1 0.090000 0.000000
14 NE NC2 0 0 4 1 -0.700000 0.000000
15 HE HC 0 0 4 1 0.440000 0.000000
16 CZ C 0 1 4 1 0.640000 0.000000
17 NH1 NC2 0 0 4 1 -0.800000 0.000000
182HH1 HC 0 0 4 1 0.460000 0.000000
193HH1 HC 0 0 4 1 0.460000 0.000000
20 NH2 NC2 0 0 4 1 -0.800000 0.000000
212HH2 HC 0 0 4 1 0.460000 0.000000
223HH2 HC 0 0 4 1 0.460000 0.000000
23 C C 2 1 5 1 0.510000 0.000000
24 O O 0 0 5 1 -0.510000 0.000000
24 1 1 0
ARG
1 N NH1 1 1 0 1 1 -0.470000 0.000000
2 H H 0 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 0 1 1 0.090000 0.000000
5 CB CT2 0 0 0 2 1 -0.180000 0.000000
62HB HA 0 0 0 2 1 0.090000 0.000000
73HB HA 0 0 0 2 1 0.090000 0.000000
8 CG CT2 0 0 0 3 1 -0.180000 0.000000
92HG HA 0 0 0 3 1 0.090000 0.000000
103HG HA 0 0 0 3 1 0.090000 0.000000
11 CD CT2 0 0 0 4 1 0.200000 0.000000
122HD HA 0 0 0 4 1 0.090000 0.000000
133HD HA 0 0 0 4 1 0.090000 0.000000
14 NE NC2 0 0 0 4 1 -0.700000 0.000000
15 HE HC 0 0 0 4 1 0.440000 0.000000
16 CZ C 0 1 0 4 1 0.640000 0.000000
17 NH1 NC2 0 0 0 4 1 -0.800000 0.000000
182HH1 HC 0 0 0 4 1 0.460000 0.000000
193HH1 HC 0 0 0 4 1 0.460000 0.000000
20 NH2 NC2 0 0 0 4 1 -0.800000 0.000000
212HH2 HC 0 0 0 4 1 0.460000 0.000000
223HH2 HC 0 0 0 4 1 0.460000 0.000000
23 C C 2 1 0 5 1 0.510000 0.000000
24 O O 0 0 0 5 1 -0.510000 0.000000
1 2
1 3
3 4

53
src/data/charmm_s/ARG_C.frg
View file

@ -1,30 +1,31 @@
$ARG_C
25
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 1 1 0.090000 0.000000
5 CB CT2 0 0 2 1 -0.180000 0.000000
62HB HA 0 0 2 1 0.090000 0.000000
73HB HA 0 0 2 1 0.090000 0.000000
8 CG CT2 0 0 3 1 -0.180000 0.000000
92HG HA 0 0 3 1 0.090000 0.000000
103HG HA 0 0 3 1 0.090000 0.000000
11 CD CT2 0 0 4 1 0.200000 0.000000
122HD HA 0 0 4 1 0.090000 0.000000
133HD HA 0 0 4 1 0.090000 0.000000
14 NE NC2 0 0 4 1 -0.700000 0.000000
15 HE HC 0 0 4 1 0.440000 0.000000
16 CZ C 0 1 4 1 0.640000 0.000000
17 NH1 NC2 0 0 4 1 -0.800000 0.000000
182HH1 HC 0 0 4 1 0.460000 0.000000
193HH1 HC 0 0 4 1 0.460000 0.000000
20 NH2 NC2 0 0 4 1 -0.800000 0.000000
212HH2 HC 0 0 4 1 0.460000 0.000000
223HH2 HC 0 0 4 1 0.460000 0.000000
23 C CC 0 0 3 1 0.340000 0.000000
24 O OC 0 0 3 1 -0.670000 0.000000
25 OXT OC 0 0 3 1 -0.670000 0.000000
25 1 1 0
ARG_C
1 N NH1 1 1 0 1 1 -0.470000 0.000000
2 H H 0 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 0 1 1 0.090000 0.000000
5 CB CT2 0 0 0 2 1 -0.180000 0.000000
62HB HA 0 0 0 2 1 0.090000 0.000000
73HB HA 0 0 0 2 1 0.090000 0.000000
8 CG CT2 0 0 0 3 1 -0.180000 0.000000
92HG HA 0 0 0 3 1 0.090000 0.000000
103HG HA 0 0 0 3 1 0.090000 0.000000
11 CD CT2 0 0 0 4 1 0.200000 0.000000
122HD HA 0 0 0 4 1 0.090000 0.000000
133HD HA 0 0 0 4 1 0.090000 0.000000
14 NE NC2 0 0 0 4 1 -0.700000 0.000000
15 HE HC 0 0 0 4 1 0.440000 0.000000
16 CZ C 0 1 0 4 1 0.640000 0.000000
17 NH1 NC2 0 0 0 4 1 -0.800000 0.000000
182HH1 HC 0 0 0 4 1 0.460000 0.000000
193HH1 HC 0 0 0 4 1 0.460000 0.000000
20 NH2 NC2 0 0 0 4 1 -0.800000 0.000000
212HH2 HC 0 0 0 4 1 0.460000 0.000000
223HH2 HC 0 0 0 4 1 0.460000 0.000000
23 C CC 0 0 0 3 1 0.340000 0.000000
24 O OC 0 0 0 3 1 -0.670000 0.000000
25 OXT OC 0 0 0 3 1 -0.670000 0.000000
1 2
1 3
3 4

55
src/data/charmm_s/ARG_N.frg
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@ -1,31 +1,32 @@
$ARG_N
26
1 N NH3 0 0 1 1 -0.300000 0.000000
22H HC 0 0 1 1 0.330000 0.000000
33H HC 0 0 1 1 0.330000 0.000000
44H HC 0 0 1 1 0.330000 0.000000
5 CA CT1 0 0 1 1 0.210000 0.000000
6 HA HB 0 0 1 1 0.100000 0.000000
7 CB CT2 0 0 2 1 -0.180000 0.000000
82HB HA 0 0 2 1 0.090000 0.000000
93HB HA 0 0 2 1 0.090000 0.000000
10 CG CT2 0 0 3 1 -0.180000 0.000000
112HG HA 0 0 3 1 0.090000 0.000000
123HG HA 0 0 3 1 0.090000 0.000000
13 CD CT2 0 0 4 1 0.200000 0.000000
142HD HA 0 0 4 1 0.090000 0.000000
153HD HA 0 0 4 1 0.090000 0.000000
16 NE NC2 0 0 4 1 -0.700000 0.000000
17 HE HC 0 0 4 1 0.440000 0.000000
18 CZ C 0 1 4 1 0.640000 0.000000
19 NH1 NC2 0 0 4 1 -0.800000 0.000000
202HH1 HC 0 0 4 1 0.460000 0.000000
213HH1 HC 0 0 4 1 0.460000 0.000000
22 NH2 NC2 0 0 4 1 -0.800000 0.000000
232HH2 HC 0 0 4 1 0.460000 0.000000
243HH2 HC 0 0 4 1 0.460000 0.000000
25 C C 2 1 5 1 0.510000 0.000000
26 O O 0 0 5 1 -0.510000 0.000000
26 1 1 0
ARG_N
1 N NH3 0 0 0 1 1 -0.300000 0.000000
22H HC 0 0 0 1 1 0.330000 0.000000
33H HC 0 0 0 1 1 0.330000 0.000000
44H HC 0 0 0 1 1 0.330000 0.000000
5 CA CT1 0 0 0 1 1 0.210000 0.000000
6 HA HB 0 0 0 1 1 0.100000 0.000000
7 CB CT2 0 0 0 2 1 -0.180000 0.000000
82HB HA 0 0 0 2 1 0.090000 0.000000
93HB HA 0 0 0 2 1 0.090000 0.000000
10 CG CT2 0 0 0 3 1 -0.180000 0.000000
112HG HA 0 0 0 3 1 0.090000 0.000000
123HG HA 0 0 0 3 1 0.090000 0.000000
13 CD CT2 0 0 0 4 1 0.200000 0.000000
142HD HA 0 0 0 4 1 0.090000 0.000000
153HD HA 0 0 0 4 1 0.090000 0.000000
16 NE NC2 0 0 0 4 1 -0.700000 0.000000
17 HE HC 0 0 0 4 1 0.440000 0.000000
18 CZ C 0 1 0 4 1 0.640000 0.000000
19 NH1 NC2 0 0 0 4 1 -0.800000 0.000000
202HH1 HC 0 0 0 4 1 0.460000 0.000000
213HH1 HC 0 0 0 4 1 0.460000 0.000000
22 NH2 NC2 0 0 0 4 1 -0.800000 0.000000
232HH2 HC 0 0 0 4 1 0.460000 0.000000
243HH2 HC 0 0 0 4 1 0.460000 0.000000
25 C C 2 1 0 5 1 0.510000 0.000000
26 O O 0 0 0 5 1 -0.510000 0.000000
1 2
1 3
1 4

31
src/data/charmm_s/ASN.frg
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@ -1,19 +1,20 @@
$ASN
14
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 1 1 0.090000 0.000000
5 CB CT2 0 0 2 1 -0.180000 0.000000
62HB HA 0 0 2 1 0.090000 0.000000
73HB HA 0 0 2 1 0.090000 0.000000
8 CG CC 0 1 3 1 0.550000 0.000000
9 OD1 O 0 0 3 1 -0.550000 0.000000
10 ND2 NH2 0 1 4 1 -0.620000 0.000000
112HD2 H 0 0 4 1 0.320000 0.000000
123HD2 H 0 0 4 1 0.300000 0.000000
13 C C 2 1 5 1 0.510000 0.000000
14 O O 0 0 5 1 -0.510000 0.000000
14 1 1 0
ASN
1 N NH1 1 1 0 1 1 -0.470000 0.000000
2 H H 0 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 0 1 1 0.090000 0.000000
5 CB CT2 0 0 0 2 1 -0.180000 0.000000
62HB HA 0 0 0 2 1 0.090000 0.000000
73HB HA 0 0 0 2 1 0.090000 0.000000
8 CG CC 0 1 0 3 1 0.550000 0.000000
9 OD1 O 0 0 0 3 1 -0.550000 0.000000
10 ND2 NH2 0 1 0 4 1 -0.620000 0.000000
112HD2 H 0 0 0 4 1 0.320000 0.000000
123HD2 H 0 0 0 4 1 0.300000 0.000000
13 C C 2 1 0 5 1 0.510000 0.000000
14 O O 0 0 0 5 1 -0.510000 0.000000
1 2
1 3
3 4

33
src/data/charmm_s/ASN_C.frg
View file

@ -1,20 +1,21 @@
$ASN_C
15
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 1 1 0.090000 0.000000
5 CB CT2 0 0 2 1 -0.180000 0.000000
62HB HA 0 0 2 1 0.090000 0.000000
73HB HA 0 0 2 1 0.090000 0.000000
8 CG CC 0 1 3 1 0.550000 0.000000
9 OD1 O 0 0 3 1 -0.550000 0.000000
10 ND2 NH2 0 1 4 1 -0.620000 0.000000
112HD2 H 0 0 4 1 0.320000 0.000000
123HD2 H 0 0 4 1 0.300000 0.000000
13 C CC 0 0 3 1 0.340000 0.000000
14 O OC 0 0 3 1 -0.670000 0.000000
15 OXT OC 0 0 3 1 -0.670000 0.000000
15 1 1 0
ASN_C
1 N NH1 1 1 0 1 1 -0.470000 0.000000
2 H H 0 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 0 1 1 0.090000 0.000000
5 CB CT2 0 0 0 2 1 -0.180000 0.000000
62HB HA 0 0 0 2 1 0.090000 0.000000
73HB HA 0 0 0 2 1 0.090000 0.000000
8 CG CC 0 1 0 3 1 0.550000 0.000000
9 OD1 O 0 0 0 3 1 -0.550000 0.000000
10 ND2 NH2 0 1 0 4 1 -0.620000 0.000000
112HD2 H 0 0 0 4 1 0.320000 0.000000
123HD2 H 0 0 0 4 1 0.300000 0.000000
13 C CC 0 0 0 3 1 0.340000 0.000000
14 O OC 0 0 0 3 1 -0.670000 0.000000
15 OXT OC 0 0 0 3 1 -0.670000 0.000000
1 2
1 3
3 4

35
src/data/charmm_s/ASN_N.frg
View file

@ -1,21 +1,22 @@
$ASN_N
16
1 N NH3 0 0 1 1 -0.300000 0.000000
22H HC 0 0 1 1 0.330000 0.000000
33H HC 0 0 1 1 0.330000 0.000000
44H HC 0 0 1 1 0.330000 0.000000
5 CA CT1 0 0 1 1 0.210000 0.000000
6 HA HB 0 0 1 1 0.100000 0.000000
7 CB CT2 0 0 2 1 -0.180000 0.000000
82HB HA 0 0 2 1 0.090000 0.000000
93HB HA 0 0 2 1 0.090000 0.000000
10 CG CC 0 1 3 1 0.550000 0.000000
11 OD1 O 0 0 3 1 -0.550000 0.000000
12 ND2 NH2 0 1 4 1 -0.620000 0.000000
132HD2 H 0 0 4 1 0.320000 0.000000
143HD2 H 0 0 4 1 0.300000 0.000000
15 C C 2 1 5 1 0.510000 0.000000
16 O O 0 0 5 1 -0.510000 0.000000
16 1 1 0
ASN_N
1 N NH3 0 0 0 1 1 -0.300000 0.000000
22H HC 0 0 0 1 1 0.330000 0.000000
33H HC 0 0 0 1 1 0.330000 0.000000
44H HC 0 0 0 1 1 0.330000 0.000000
5 CA CT1 0 0 0 1 1 0.210000 0.000000
6 HA HB 0 0 0 1 1 0.100000 0.000000
7 CB CT2 0 0 0 2 1 -0.180000 0.000000
82HB HA 0 0 0 2 1 0.090000 0.000000
93HB HA 0 0 0 2 1 0.090000 0.000000
10 CG CC 0 1 0 3 1 0.550000 0.000000
11 OD1 O 0 0 0 3 1 -0.550000 0.000000
12 ND2 NH2 0 1 0 4 1 -0.620000 0.000000
132HD2 H 0 0 0 4 1 0.320000 0.000000
143HD2 H 0 0 0 4 1 0.300000 0.000000
15 C C 2 1 0 5 1 0.510000 0.000000
16 O O 0 0 0 5 1 -0.510000 0.000000
1 2
1 3
1 4

27
src/data/charmm_s/ASP.frg
View file

@ -1,17 +1,18 @@
$ASP
12
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 1 1 0.090000 0.000000
5 CB CT2 0 0 2 1 -0.280000 0.000000
62HB HA 0 0 2 1 0.090000 0.000000
73HB HA 0 0 2 1 0.090000 0.000000
8 CG CC 0 0 2 1 0.620000 0.000000
9 OD1 OC 0 1 2 1 -0.760000 0.000000
10 OD2 OC 0 0 2 1 -0.760000 0.000000
11 C C 2 1 3 1 0.510000 0.000000
12 O O 0 0 3 1 -0.510000 0.000000
12 1 1 0
ASP
1 N NH1 1 1 0 1 1 -0.470000 0.000000
2 H H 0 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 0 1 1 0.090000 0.000000
5 CB CT2 0 0 0 2 1 -0.280000 0.000000
62HB HA 0 0 0 2 1 0.090000 0.000000
73HB HA 0 0 0 2 1 0.090000 0.000000
8 CG CC 0 0 0 2 1 0.620000 0.000000
9 OD1 OC 0 1 0 2 1 -0.760000 0.000000
10 OD2 OC 0 0 0 2 1 -0.760000 0.000000
11 C C 2 1 0 3 1 0.510000 0.000000
12 O O 0 0 0 3 1 -0.510000 0.000000
1 2
1 3
3 4

29
src/data/charmm_s/ASP_C.frg
View file

@ -1,18 +1,19 @@
$ASP_C
13
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 1 1 0.090000 0.000000
5 CB CT2 0 0 2 1 -0.280000 0.000000
62HB HA 0 0 2 1 0.090000 0.000000
73HB HA 0 0 2 1 0.090000 0.000000
8 CG CC 0 0 2 1 0.620000 0.000000
9 OD1 OC 0 1 2 1 -0.760000 0.000000
10 OD2 OC 0 0 2 1 -0.760000 0.000000
11 C CC 0 0 3 1 0.340000 0.000000
12 O OC 0 0 3 1 -0.670000 0.000000
13 OXT OC 0 0 3 1 -0.670000 0.000000
13 1 1 0
ASP_C
1 N NH1 1 1 0 1 1 -0.470000 0.000000
2 H H 0 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 0 1 1 0.090000 0.000000
5 CB CT2 0 0 0 2 1 -0.280000 0.000000
62HB HA 0 0 0 2 1 0.090000 0.000000
73HB HA 0 0 0 2 1 0.090000 0.000000
8 CG CC 0 0 0 2 1 0.620000 0.000000
9 OD1 OC 0 1 0 2 1 -0.760000 0.000000
10 OD2 OC 0 0 0 2 1 -0.760000 0.000000
11 C CC 0 0 0 3 1 0.340000 0.000000
12 O OC 0 0 0 3 1 -0.670000 0.000000
13 OXT OC 0 0 0 3 1 -0.670000 0.000000
1 2
1 3
3 4

31
src/data/charmm_s/ASP_N.frg
View file

@ -1,19 +1,20 @@
$ASP_N
14
1 N NH3 0 0 1 1 -0.300000 0.000000
22H HC 0 0 1 1 0.330000 0.000000
33H HC 0 0 1 1 0.330000 0.000000
44H HC 0 0 1 1 0.330000 0.000000
5 CA CT1 0 0 1 1 0.210000 0.000000
6 HA HB 0 0 1 1 0.100000 0.000000
7 CB CT2 0 0 2 1 -0.280000 0.000000
82HB HA 0 0 2 1 0.090000 0.000000
93HB HA 0 0 2 1 0.090000 0.000000
10 CG CC 0 0 2 1 0.620000 0.000000
11 OD1 OC 0 1 2 1 -0.760000 0.000000
12 OD2 OC 0 0 2 1 -0.760000 0.000000
13 C C 2 1 3 1 0.510000 0.000000
14 O O 0 0 3 1 -0.510000 0.000000
14 1 1 0
ASP_N
1 N NH3 0 0 0 1 1 -0.300000 0.000000
22H HC 0 0 0 1 1 0.330000 0.000000
33H HC 0 0 0 1 1 0.330000 0.000000
44H HC 0 0 0 1 1 0.330000 0.000000
5 CA CT1 0 0 0 1 1 0.210000 0.000000
6 HA HB 0 0 0 1 1 0.100000 0.000000
7 CB CT2 0 0 0 2 1 -0.280000 0.000000
82HB HA 0 0 0 2 1 0.090000 0.000000
93HB HA 0 0 0 2 1 0.090000 0.000000
10 CG CC 0 0 0 2 1 0.620000 0.000000
11 OD1 OC 0 1 0 2 1 -0.760000 0.000000
12 OD2 OC 0 0 0 2 1 -0.760000 0.000000
13 C C 2 1 0 3 1 0.510000 0.000000
14 O O 0 0 0 3 1 -0.510000 0.000000
1 2
1 3
1 4

7
src/data/charmm_s/CO.frg
View file

@ -1,4 +1,5 @@
$CO
2
1 C CM 0 0 1 1 0.020000 0.000000
2 O OM 0 0 1 1 -0.020000 0.000000
2 1 1 0
CO
1 C CM 0 0 0 1 1 0.020000 0.000000
2 O OM 0 0 0 1 1 -0.020000 0.000000

27
src/data/charmm_s/CYS.frg
View file

@ -1,16 +1,17 @@
$CYSH
11
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 1 1 0.090000 0.000000
5 CB CT2 0 0 2 1 -0.110000 0.000000
62HB HA 0 0 2 1 0.090000 0.000000
73HB HA 0 0 2 1 0.090000 0.000000
8 SG S 0 0 2 1 -0.230000 0.000000
9 HG HS 0 0 2 1 0.160000 0.000000
10 C C 2 1 3 1 0.510000 0.000000
11 O O 0 0 3 1 -0.510000 0.000000
$CYS
11 1 1 0
CYS
1 N NH1 1 1 0 1 1 -0.470000 0.000000
2 H H 0 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 0 1 1 0.090000 0.000000
5 CB CT2 0 0 0 2 1 -0.110000 0.000000
62HB HA 0 0 0 2 1 0.090000 0.000000
73HB HA 0 0 0 2 1 0.090000 0.000000
8 SG S 0 0 0 2 1 -0.230000 0.000000
9 HG HS 0 0 0 2 1 0.160000 0.000000
10 C C 2 1 0 3 1 0.510000 0.000000
11 O O 0 0 0 3 1 -0.510000 0.000000
1 2
1 3
3 4

27
src/data/charmm_s/CYS_C.frg
View file

@ -1,17 +1,18 @@
$CYSH_C
12
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 1 1 0.090000 0.000000
5 CB CT2 0 0 2 1 -0.110000 0.000000
62HB HA 0 0 2 1 0.090000 0.000000
73HB HA 0 0 2 1 0.090000 0.000000
8 SG S 0 0 2 1 -0.230000 0.000000
9 HG HS 0 0 2 1 0.160000 0.000000
10 C CC 0 0 3 1 0.340000 0.000000
11 O OC 0 0 3 1 -0.670000 0.000000
12 OXT OC 0 0 3 1 -0.670000 0.000000
12 1 1 0
CYSH_C
1 N NH1 1 1 0 1 1 -0.470000 0.000000
2 H H 0 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 0 1 1 0.090000 0.000000
5 CB CT2 0 0 0 2 1 -0.110000 0.000000
62HB HA 0 0 0 2 1 0.090000 0.000000
73HB HA 0 0 0 2 1 0.090000 0.000000
8 SG S 0 0 0 2 1 -0.230000 0.000000
9 HG HS 0 0 0 2 1 0.160000 0.000000
10 C CC 0 0 0 3 1 0.340000 0.000000
11 O OC 0 0 0 3 1 -0.670000 0.000000
12 OXT OC 0 0 0 3 1 -0.670000 0.000000
1 2
1 3
3 4

29
src/data/charmm_s/CYS_N.frg
View file

@ -1,18 +1,19 @@
$CYSH_N
13
1 N NH3 0 0 1 1 -0.300000 0.000000
22H HC 0 0 1 1 0.330000 0.000000
33H HC 0 0 1 1 0.330000 0.000000
44H HC 0 0 1 1 0.330000 0.000000
5 CA CT1 0 0 1 1 0.210000 0.000000
6 HA HB 0 0 1 1 0.100000 0.000000
7 CB CT2 0 0 2 1 -0.110000 0.000000
82HB HA 0 0 2 1 0.090000 0.000000
93HB HA 0 0 2 1 0.090000 0.000000
10 SG S 0 0 2 1 -0.230000 0.000000
11 HG HS 0 0 2 1 0.160000 0.000000
12 C C 2 1 3 1 0.510000 0.000000
13 O O 0 0 3 1 -0.510000 0.000000
13 1 1 0
CYSH_N
1 N NH3 0 0 0 1 1 -0.300000 0.000000
22H HC 0 0 0 1 1 0.330000 0.000000
33H HC 0 0 0 1 1 0.330000 0.000000
44H HC 0 0 0 1 1 0.330000 0.000000
5 CA CT1 0 0 0 1 1 0.210000 0.000000
6 HA HB 0 0 0 1 1 0.100000 0.000000
7 CB CT2 0 0 0 2 1 -0.110000 0.000000
82HB HA 0 0 0 2 1 0.090000 0.000000
93HB HA 0 0 0 2 1 0.090000 0.000000
10 SG S 0 0 0 2 1 -0.230000 0.000000
11 HG HS 0 0 0 2 1 0.160000 0.000000
12 C C 2 1 0 3 1 0.510000 0.000000
13 O O 0 0 0 3 1 -0.510000 0.000000
1 2
1 3
1 4

25
src/data/charmm_s/CYX.frg
View file

@ -1,15 +1,16 @@
$CYS
10
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 1 1 0.090000 0.000000
5 CB CT2 0 0 2 1 -0.100000 0.000000
62HB HA 0 0 2 1 0.090000 0.000000
73HB HA 0 0 2 1 0.090000 0.000000
8 SG S 3 0 2 1 -0.080000 0.000000
9 C C 2 1 3 1 0.510000 0.000000
10 O O 0 0 3 1 -0.510000 0.000000
$CYX
10 1 1 0
CYX
1 N NH1 1 1 0 1 1 -0.470000 0.000000
2 H H 0 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 0 1 1 0.090000 0.000000
5 CB CT2 0 0 0 2 1 -0.100000 0.000000
62HB HA 0 0 0 2 1 0.090000 0.000000
73HB HA 0 0 0 2 1 0.090000 0.000000
8 SG SM 3 0 0 2 1 -0.080000 0.000000
9 C C 2 1 0 3 1 0.510000 0.000000
10 O O 0 0 0 3 1 -0.510000 0.000000
1 2
1 3
3 4

25
src/data/charmm_s/CYX_C.frg
View file

@ -1,16 +1,17 @@
$CYS_C
11
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 1 1 0.090000 0.000000
5 CB CT2 0 0 2 1 -0.100000 0.000000
62HB HA 0 0 2 1 0.090000 0.000000
73HB HA 0 0 2 1 0.090000 0.000000
8 SG S 3 0 2 1 -0.080000 0.000000
9 C CC 0 0 3 1 0.340000 0.000000
10 O OC 0 0 3 1 -0.670000 0.000000
11 OXT OC 0 0 3 1 -0.670000 0.000000
11 1 1 0
CYS_C
1 N NH1 1 1 0 1 1 -0.470000 0.000000
2 H H 0 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 0 1 1 0.090000 0.000000
5 CB CT2 0 0 0 2 1 -0.100000 0.000000
62HB HA 0 0 0 2 1 0.090000 0.000000
73HB HA 0 0 0 2 1 0.090000 0.000000
8 SG S 3 0 0 2 1 -0.080000 0.000000
9 C CC 0 0 0 3 1 0.340000 0.000000
10 O OC 0 0 0 3 1 -0.670000 0.000000
11 OXT OC 0 0 0 3 1 -0.670000 0.000000
1 2
1 3
3 4

27
src/data/charmm_s/CYX_N.frg
View file

@ -1,17 +1,18 @@
$CYS_N
12
1 N NH3 0 0 1 1 -0.300000 0.000000
22H HC 0 0 1 1 0.330000 0.000000
33H HC 0 0 1 1 0.330000 0.000000
44H HC 0 0 1 1 0.330000 0.000000
5 CA CT1 0 0 1 1 0.210000 0.000000
6 HA HB 0 0 1 1 0.100000 0.000000
7 CB CT2 0 0 2 1 -0.100000 0.000000
82HB HA 0 0 2 1 0.090000 0.000000
93HB HA 0 0 2 1 0.090000 0.000000
10 SG S 3 0 2 1 -0.080000 0.000000
11 C C 2 1 3 1 0.510000 0.000000
12 O O 0 0 3 1 -0.510000 0.000000
12 1 1 0
CYS_N
1 N NH3 0 0 0 1 1 -0.300000 0.000000
22H HC 0 0 0 1 1 0.330000 0.000000
33H HC 0 0 0 1 1 0.330000 0.000000
44H HC 0 0 0 1 1 0.330000 0.000000
5 CA CT1 0 0 0 1 1 0.210000 0.000000
6 HA HB 0 0 0 1 1 0.100000 0.000000
7 CB CT2 0 0 0 2 1 -0.100000 0.000000
82HB HA 0 0 0 2 1 0.090000 0.000000
93HB HA 0 0 0 2 1 0.090000 0.000000
10 SG S 3 0 0 2 1 -0.080000 0.000000
11 C C 2 1 0 3 1 0.510000 0.000000
12 O O 0 0 0 3 1 -0.510000 0.000000
1 2
1 3
1 4

5
src/data/charmm_s/DUM.frg
View file

@ -1,3 +1,4 @@
$DUM
1
1 DUM DUM 0 0 1 1 0.000000 0.000000
1 1 1 0
DUM
1 DUM DUM 0 0 0 1 1 0.000000 0.000000

37
src/data/charmm_s/GLN.frg
View file

@ -1,22 +1,23 @@
$GLN
17
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 1 1 0.090000 0.000000
5 CB CT2 0 0 2 1 -0.180000 0.000000
62HB HA 0 0 2 1 0.090000 0.000000
73HB HA 0 0 2 1 0.090000 0.000000
8 CG CT2 0 0 3 1 -0.180000 0.000000
92HG HA 0 0 3 1 0.090000 0.000000
103HG HA 0 0 3 1 0.090000 0.000000
11 CD CC 0 1 4 1 0.550000 0.000000
12 OE1 O 0 0 4 1 -0.550000 0.000000
13 NE2 NH2 0 1 5 1 -0.620000 0.000000
142HE2 H 0 0 5 1 0.320000 0.000000
153HE2 H 0 0 5 1 0.300000 0.000000
16 C C 2 1 6 1 0.510000 0.000000
17 O O 0 0 6 1 -0.510000 0.000000
17 1 1 0
GLN
1 N NH1 1 1 0 1 1 -0.470000 0.000000
2 H H 0 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 0 1 1 0.090000 0.000000
5 CB CT2 0 0 0 2 1 -0.180000 0.000000
62HB HA 0 0 0 2 1 0.090000 0.000000
73HB HA 0 0 0 2 1 0.090000 0.000000
8 CG CT2 0 0 0 3 1 -0.180000 0.000000
92HG HA 0 0 0 3 1 0.090000 0.000000
103HG HA 0 0 0 3 1 0.090000 0.000000
11 CD CC 0 1 0 4 1 0.550000 0.000000
12 OE1 O 0 0 0 4 1 -0.550000 0.000000
13 NE2 NH2 0 1 0 5 1 -0.620000 0.000000
142HE2 H 0 0 0 5 1 0.320000 0.000000
153HE2 H 0 0 0 5 1 0.300000 0.000000
16 C C 2 1 0 6 1 0.510000 0.000000
17 O O 0 0 0 6 1 -0.510000 0.000000
1 2
1 3
3 4

39
src/data/charmm_s/GLN_C.frg
View file

@ -1,23 +1,24 @@
$GLN_C
19
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 1 1 0.090000 0.000000
5 CB CT2 0 0 2 1 -0.180000 0.000000
62HB HA 0 0 2 1 0.090000 0.000000
73HB HA 0 0 2 1 0.090000 0.000000
8 CG CT2 0 0 3 1 -0.180000 0.000000
92HG HA 0 0 3 1 0.090000 0.000000
103HG HA 0 0 3 1 0.090000 0.000000
11 CD CC 0 1 4 1 0.550000 0.000000
12 OE1 O 0 0 4 1 -0.550000 0.000000
13 NE2 NH2 0 1 5 1 -0.620000 0.000000
142HE2 H 0 0 5 1 0.320000 0.000000
153HE2 H 0 0 5 1 0.300000 0.000000
16 C CC 0 0 3 1 0.340000 0.000000
17 O OC 0 0 3 1 -0.670000 0.000000
18 OXT OC 0 0 3 1 -0.670000 0.000000
19 1 1 0
GLN_C
1 N NH1 1 1 0 1 1 -0.470000 0.000000
2 H H 0 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 0 1 1 0.090000 0.000000
5 CB CT2 0 0 0 2 1 -0.180000 0.000000
62HB HA 0 0 0 2 1 0.090000 0.000000
73HB HA 0 0 0 2 1 0.090000 0.000000
8 CG CT2 0 0 0 3 1 -0.180000 0.000000
92HG HA 0 0 0 3 1 0.090000 0.000000
103HG HA 0 0 0 3 1 0.090000 0.000000
11 CD CC 0 1 0 4 1 0.550000 0.000000
12 OE1 O 0 0 0 4 1 -0.550000 0.000000
13 NE2 NH2 0 1 0 5 1 -0.620000 0.000000
142HE2 H 0 0 0 5 1 0.320000 0.000000
153HE2 H 0 0 0 5 1 0.300000 0.000000
16 C CC 0 0 0 3 1 0.340000 0.000000
17 O OC 0 0 0 3 1 -0.670000 0.000000
18 OXT OC 0 0 0 3 1 -0.670000 0.000000
1 2
1 3
3 4

41
src/data/charmm_s/GLN_N.frg
View file

@ -1,24 +1,25 @@
$GLN_N
19
1 N NH3 0 0 1 1 -0.300000 0.000000
22H HC 0 0 1 1 0.330000 0.000000
33H HC 0 0 1 1 0.330000 0.000000
44H HC 0 0 1 1 0.330000 0.000000
5 CA CT1 0 0 1 1 0.210000 0.000000
6 HA HB 0 0 1 1 0.100000 0.000000
7 CB CT2 0 0 2 1 -0.180000 0.000000
82HB HA 0 0 2 1 0.090000 0.000000
93HB HA 0 0 2 1 0.090000 0.000000
10 CG CT2 0 0 3 1 -0.180000 0.000000
112HG HA 0 0 3 1 0.090000 0.000000
123HG HA 0 0 3 1 0.090000 0.000000
13 CD CC 0 1 4 1 0.550000 0.000000
14 OE1 O 0 0 4 1 -0.550000 0.000000
15 NE2 NH2 0 1 5 1 -0.620000 0.000000
162HE2 H 0 0 5 1 0.320000 0.000000
173HE2 H 0 0 5 1 0.300000 0.000000
18 C C 2 1 6 1 0.510000 0.000000
19 O O 0 0 6 1 -0.510000 0.000000
19 1 1 0
GLN_N
1 N NH3 0 0 0 1 1 -0.300000 0.000000
22H HC 0 0 0 1 1 0.330000 0.000000
33H HC 0 0 0 1 1 0.330000 0.000000
44H HC 0 0 0 1 1 0.330000 0.000000
5 CA CT1 0 0 0 1 1 0.210000 0.000000
6 HA HB 0 0 0 1 1 0.100000 0.000000
7 CB CT2 0 0 0 2 1 -0.180000 0.000000
82HB HA 0 0 0 2 1 0.090000 0.000000
93HB HA 0 0 0 2 1 0.090000 0.000000
10 CG CT2 0 0 0 3 1 -0.180000 0.000000
112HG HA 0 0 0 3 1 0.090000 0.000000
123HG HA 0 0 0 3 1 0.090000 0.000000
13 CD CC 0 1 0 4 1 0.550000 0.000000
14 OE1 O 0 0 0 4 1 -0.550000 0.000000
15 NE2 NH2 0 1 0 5 1 -0.620000 0.000000
162HE2 H 0 0 0 5 1 0.320000 0.000000
173HE2 H 0 0 0 5 1 0.300000 0.000000
18 C C 2 1 0 6 1 0.510000 0.000000
19 O O 0 0 0 6 1 -0.510000 0.000000
1 2
1 3
1 4

33
src/data/charmm_s/GLU.frg
View file

@ -1,20 +1,21 @@
$GLU
15
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 1 1 0.090000 0.000000
5 CB CT2 0 0 2 1 -0.180000 0.000000
62HB HA 0 0 2 1 0.090000 0.000000
73HB HA 0 0 2 1 0.090000 0.000000
8 CG CT2 0 0 3 1 -0.280000 0.000000
92HG HA 0 0 3 1 0.090000 0.000000
103HG HA 0 0 3 1 0.090000 0.000000
11 CD CC 0 0 3 1 0.620000 0.000000
12 OE1 OC 0 1 3 1 -0.760000 0.000000
13 OE2 OC 0 0 3 1 -0.760000 0.000000
14 C C 2 1 4 1 0.510000 0.000000
15 O O 0 0 4 1 -0.510000 0.000000
15 1 1 0
GLU
1 N NH1 1 1 0 1 1 -0.470000 0.000000
2 H H 0 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 0 1 1 0.090000 0.000000
5 CB CT2 0 0 0 2 1 -0.180000 0.000000
62HB HA 0 0 0 2 1 0.090000 0.000000
73HB HA 0 0 0 2 1 0.090000 0.000000
8 CG CT2 0 0 0 3 1 -0.280000 0.000000
92HG HA 0 0 0 3 1 0.090000 0.000000
103HG HA 0 0 0 3 1 0.090000 0.000000
11 CD CC 0 0 0 3 1 0.620000 0.000000
12 OE1 OC 0 1 0 3 1 -0.760000 0.000000
13 OE2 OC 0 0 0 3 1 -0.760000 0.000000
14 C C 2 1 0 4 1 0.510000 0.000000
15 O O 0 0 0 4 1 -0.510000 0.000000
1 2
1 3
3 4

35
src/data/charmm_s/GLU_C.frg
View file

@ -1,21 +1,22 @@
$GLU_C
16
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 1 1 0.090000 0.000000
5 CB CT2 0 0 2 1 -0.180000 0.000000
62HB HA 0 0 2 1 0.090000 0.000000
73HB HA 0 0 2 1 0.090000 0.000000
8 CG CT2 0 0 3 1 -0.280000 0.000000
92HG HA 0 0 3 1 0.090000 0.000000
103HG HA 0 0 3 1 0.090000 0.000000
11 CD CC 0 0 3 1 0.620000 0.000000
12 OE1 OC 0 1 3 1 -0.760000 0.000000
13 OE2 OC 0 0 3 1 -0.760000 0.000000
14 C CC 0 0 3 1 0.340000 0.000000
15 O OC 0 0 3 1 -0.670000 0.000000
16 OXT OC 0 0 3 1 -0.670000 0.000000
16 1 1 0
GLU_C
1 N NH1 1 1 0 1 1 -0.470000 0.000000
2 H H 0 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 0 1 1 0.090000 0.000000
5 CB CT2 0 0 0 2 1 -0.180000 0.000000
62HB HA 0 0 0 2 1 0.090000 0.000000
73HB HA 0 0 0 2 1 0.090000 0.000000
8 CG CT2 0 0 0 3 1 -0.280000 0.000000
92HG HA 0 0 0 3 1 0.090000 0.000000
103HG HA 0 0 0 3 1 0.090000 0.000000
11 CD CC 0 0 0 3 1 0.620000 0.000000
12 OE1 OC 0 1 0 3 1 -0.760000 0.000000
13 OE2 OC 0 0 0 3 1 -0.760000 0.000000
14 C CC 0 0 0 3 1 0.340000 0.000000
15 O OC 0 0 0 3 1 -0.670000 0.000000
16 OXT OC 0 0 0 3 1 -0.670000 0.000000
1 2
1 3
3 4

37
src/data/charmm_s/GLU_N.frg
View file

@ -1,22 +1,23 @@
$GLU_N
17
1 N NH3 0 0 1 1 -0.300000 0.000000
22H HC 0 0 1 1 0.330000 0.000000
33H HC 0 0 1 1 0.330000 0.000000
44H HC 0 0 1 1 0.330000 0.000000
5 CA CT1 0 0 1 1 0.210000 0.000000
6 HA HB 0 0 1 1 0.100000 0.000000
7 CB CT2 0 0 2 1 -0.180000 0.000000
82HB HA 0 0 2 1 0.090000 0.000000
93HB HA 0 0 2 1 0.090000 0.000000
10 CG CT2 0 0 3 1 -0.280000 0.000000
112HG HA 0 0 3 1 0.090000 0.000000
123HG HA 0 0 3 1 0.090000 0.000000
13 CD CC 0 0 3 1 0.620000 0.000000
14 OE1 OC 0 1 3 1 -0.760000 0.000000
15 OE2 OC 0 0 3 1 -0.760000 0.000000
16 C C 2 1 4 1 0.510000 0.000000
17 O O 0 0 4 1 -0.510000 0.000000
17 1 1 0
GLU_N
1 N NH3 0 0 0 1 1 -0.300000 0.000000
22H HC 0 0 0 1 1 0.330000 0.000000
33H HC 0 0 0 1 1 0.330000 0.000000
44H HC 0 0 0 1 1 0.330000 0.000000
5 CA CT1 0 0 0 1 1 0.210000 0.000000
6 HA HB 0 0 0 1 1 0.100000 0.000000
7 CB CT2 0 0 0 2 1 -0.180000 0.000000
82HB HA 0 0 0 2 1 0.090000 0.000000
93HB HA 0 0 0 2 1 0.090000 0.000000
10 CG CT2 0 0 0 3 1 -0.280000 0.000000
112HG HA 0 0 0 3 1 0.090000 0.000000
123HG HA 0 0 0 3 1 0.090000 0.000000
13 CD CC 0 0 0 3 1 0.620000 0.000000
14 OE1 OC 0 1 0 3 1 -0.760000 0.000000
15 OE2 OC 0 0 0 3 1 -0.760000 0.000000
16 C C 2 1 0 4 1 0.510000 0.000000
17 O O 0 0 0 4 1 -0.510000 0.000000
1 2
1 3
1 4

17
src/data/charmm_s/GLY.frg
View file

@ -1,12 +1,13 @@
$GLY
7
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT2 0 0 1 1 -0.020000 0.000000
42HA HB 0 0 1 1 0.090000 0.000000
53HA HB 0 0 1 1 0.090000 0.000000
6 C C 2 1 2 1 0.510000 0.000000
7 O O 0 0 2 1 -0.510000 0.000000
7 1 1 0
GLY
1 N NH1 1 1 0 1 1 -0.470000 0.000000
2 H H 0 0 0 1 1 0.310000 0.000000
3 CA CT2 0 0 0 1 1 -0.020000 0.000000
42HA HB 0 0 0 1 1 0.090000 0.000000
53HA HB 0 0 0 1 1 0.090000 0.000000
6 C C 2 1 0 2 1 0.510000 0.000000
7 O O 0 0 0 2 1 -0.510000 0.000000
1 2
1 3
3 4

19
src/data/charmm_s/GLY_C.frg
View file

@ -1,13 +1,14 @@
$GLY_C
8
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT2 0 0 1 1 -0.020000 0.000000
42HA HB 0 0 1 1 0.090000 0.000000
53HA HB 0 0 1 1 0.090000 0.000000
6 C CC 0 0 3 1 0.340000 0.000000
7 O OC 0 0 3 1 -0.670000 0.000000
8 OXT OC 0 0 3 1 -0.670000 0.000000
8 1 1 0
GLY_C
1 N NH1 1 1 0 1 1 -0.470000 0.000000
2 H H 0 0 0 1 1 0.310000 0.000000
3 CA CT2 0 0 0 1 1 -0.020000 0.000000
42HA HB 0 0 0 1 1 0.090000 0.000000
53HA HB 0 0 0 1 1 0.090000 0.000000
6 C CC 0 0 0 3 1 0.340000 0.000000
7 O OC 0 0 0 3 1 -0.670000 0.000000
8 OXT OC 0 0 0 3 1 -0.670000 0.000000
1 2
1 3
3 4

21
src/data/charmm_s/GLY_N.frg
View file

@ -1,14 +1,15 @@
$GLY_N
9
1 N NH3 0 0 1 1 -0.300000 0.000000
22H HC 0 0 1 1 0.330000 0.000000
33H HC 0 0 1 1 0.330000 0.000000
44H HC 0 0 1 1 0.330000 0.000000
5 CA CT2 0 0 1 1 0.130000 0.000000
62HA HB 0 0 1 1 0.090000 0.000000
73HA HB 0 0 1 1 0.090000 0.000000
8 C C 2 1 2 1 0.510000 0.000000
9 O O 0 0 2 1 -0.510000 0.000000
9 1 1 0
GLY_N
1 N NH3 0 0 0 1 1 -0.300000 0.000000
22H HC 0 0 0 1 1 0.330000 0.000000
33H HC 0 0 0 1 1 0.330000 0.000000
44H HC 0 0 0 1 1 0.330000 0.000000
5 CA CT2 0 0 0 1 1 0.130000 0.000000
62HA HB 0 0 0 1 1 0.090000 0.000000
73HA HB 0 0 0 1 1 0.090000 0.000000
8 C C 2 1 0 2 1 0.510000 0.000000
9 O O 0 0 0 2 1 -0.510000 0.000000
1 2
1 3
1 4

149
src/data/charmm_s/HEME.frg
View file

@ -1,78 +1,79 @@
$HEME
73
1FE FE 0 0 1 1 0.240000 0.000000
2 NA NPH 0 1 1 1 -0.180000 0.000000
3 NB NPH 0 1 1 1 -0.180000 0.000000
4 NC NPH 0 1 1 1 -0.180000 0.000000
5 ND NPH 0 1 1 1 -0.180000 0.000000
6 C1A CPA 0 1 1 1 0.120000 0.000000
7 C2A CPB 0 1 1 1 -0.060000 0.000000
8 C3A CPB 0 1 1 1 -0.060000 0.000000
9 C4A CPA 0 1 1 1 0.120000 0.000000
10 C1B CPA 0 1 1 1 0.120000 0.000000
11 C2B CPB 0 1 1 1 -0.060000 0.000000
12 C3B CPB 0 1 1 1 -0.060000 0.000000
13 C4B CPA 0 1 1 1 0.120000 0.000000
14 C1C CPA 0 1 1 1 0.120000 0.000000
15 C2C CPB 0 1 1 1 -0.060000 0.000000
16 C3C CPB 0 1 1 1 -0.060000 0.000000
17 C4C CPA 0 1 1 1 0.120000 0.000000
18 C1D CPA 0 1 1 1 0.120000 0.000000
19 C2D CPB 0 1 1 1 -0.060000 0.000000
20 C3D CPB 0 1 1 1 -0.060000 0.000000
21 C4D CPA 0 1 1 1 0.120000 0.000000
22 CHA CPM 0 1 2 1 -0.100000 0.000000
23 HA HA 0 0 2 1 0.100000 0.000000
24 CHB CPM 0 1 3 1 -0.100000 0.000000
25 HB HA 0 0 3 1 0.100000 0.000000
26 CHC CPM 0 1 4 1 -0.100000 0.000000
27 HC HA 0 0 4 1 0.100000 0.000000
28 CHD CPM 0 1 5 1 -0.100000 0.000000
29 HD HA 0 0 5 1 0.100000 0.000000
30 CMA CT3 0 0 6 1 -0.270000 0.000000
312HMA HA 0 0 6 1 0.090000 0.000000
323HMA HA 0 0 6 1 0.090000 0.000000
334HMA HA 0 0 6 1 0.090000 0.000000
34 CAA CT2 0 0 7 1 -0.180000 0.000000
352HAA HA 0 0 7 1 0.090000 0.000000
363HAA HA 0 0 7 1 0.090000 0.000000
37 CBA CT2 0 0 8 1 -0.280000 0.000000
382HBA HA 0 0 8 1 0.090000 0.000000
393HBA HA 0 0 8 1 0.090000 0.000000
40 CGA CC 0 0 8 1 0.620000 0.000000
41 O1A OC 0 1 8 1 -0.760000 0.000000
42 O2A OC 0 0 8 1 -0.760000 0.000000
43 CMB CT3 0 0 9 1 -0.270000 0.000000
442HMB HA 0 0 9 1 0.090000 0.000000
453HMB HA 0 0 9 1 0.090000 0.000000
464HMB HA 0 0 9 1 0.090000 0.000000
47 CAB C 0 1 10 1 -0.200000 0.000000
48 HAB HA 0 1 10 1 0.200000 0.000000
49 CBB C 0 0 11 1 -0.200000 0.000000
502HBB HA 0 0 11 1 0.100000 0.000000
513HBB HA 0 0 11 1 0.100000 0.000000
52 CMC CT3 0 0 12 1 -0.270000 0.000000
532HMC HA 0 0 12 1 0.090000 0.000000
543HMC HA 0 0 12 1 0.090000 0.000000
554HMC HA 0 0 12 1 0.090000 0.000000
56 CAC C 0 1 13 1 -0.200000 0.000000
57 HAC HA 0 1 13 1 0.200000 0.000000
58 CBC C 0 0 14 1 -0.200000 0.000000
592HBC HA 0 0 14 1 0.100000 0.000000
603HBC HA 0 0 14 1 0.100000 0.000000
61 CMD CT3 0 0 15 1 -0.270000 0.000000
622HMD HA 0 0 15 1 0.090000 0.000000
633HMD HA 0 0 15 1 0.090000 0.000000
644HMD HA 0 0 15 1 0.090000 0.000000
65 CAD CT2 0 0 16 1 -0.180000 0.000000
662HAD HA 0 0 16 1 0.090000 0.000000
673HAD HA 0 0 16 1 0.090000 0.000000
68 CBD CT2 0 0 17 1 -0.280000 0.000000
692HBD HA 0 0 17 1 0.090000 0.000000
703HBD HA 0 0 17 1 0.090000 0.000000
71 CGD CC 0 0 17 1 0.620000 0.000000
72 O1D OC 0 1 17 1 -0.760000 0.000000
73 O2D OC 0 0 17 1 -0.760000 0.000000
73 1 1 0
HEME
1FE FE 0 0 0 1 1 0.240000 0.000000
2 NA NPH 0 1 0 1 1 -0.180000 0.000000
3 NB NPH 0 1 0 1 1 -0.180000 0.000000
4 NC NPH 0 1 0 1 1 -0.180000 0.000000
5 ND NPH 0 1 0 1 1 -0.180000 0.000000
6 C1A CPA 0 1 0 1 1 0.120000 0.000000
7 C2A CPB 0 1 0 1 1 -0.060000 0.000000
8 C3A CPB 0 1 0 1 1 -0.060000 0.000000
9 C4A CPA 0 1 0 1 1 0.120000 0.000000
10 C1B CPA 0 1 0 1 1 0.120000 0.000000
11 C2B CPB 0 1 0 1 1 -0.060000 0.000000
12 C3B CPB 0 1 0 1 1 -0.060000 0.000000
13 C4B CPA 0 1 0 1 1 0.120000 0.000000
14 C1C CPA 0 1 0 1 1 0.120000 0.000000
15 C2C CPB 0 1 0 1 1 -0.060000 0.000000
16 C3C CPB 0 1 0 1 1 -0.060000 0.000000
17 C4C CPA 0 1 0 1 1 0.120000 0.000000
18 C1D CPA 0 1 0 1 1 0.120000 0.000000
19 C2D CPB 0 1 0 1 1 -0.060000 0.000000
20 C3D CPB 0 1 0 1 1 -0.060000 0.000000
21 C4D CPA 0 1 0 1 1 0.120000 0.000000
22 CHA CPM 0 1 0 2 1 -0.100000 0.000000
23 HA HA 0 0 0 2 1 0.100000 0.000000
24 CHB CPM 0 1 0 3 1 -0.100000 0.000000
25 HB HA 0 0 0 3 1 0.100000 0.000000
26 CHC CPM 0 1 0 4 1 -0.100000 0.000000
27 HC HA 0 0 0 4 1 0.100000 0.000000
28 CHD CPM 0 1 0 5 1 -0.100000 0.000000
29 HD HA 0 0 0 5 1 0.100000 0.000000
30 CMA CT3 0 0 0 6 1 -0.270000 0.000000
312HMA HA 0 0 0 6 1 0.090000 0.000000
323HMA HA 0 0 0 6 1 0.090000 0.000000
334HMA HA 0 0 0 6 1 0.090000 0.000000
34 CAA CT2 0 0 0 7 1 -0.180000 0.000000
352HAA HA 0 0 0 7 1 0.090000 0.000000
363HAA HA 0 0 0 7 1 0.090000 0.000000
37 CBA CT2 0 0 0 8 1 -0.280000 0.000000
382HBA HA 0 0 0 8 1 0.090000 0.000000
393HBA HA 0 0 0 8 1 0.090000 0.000000
40 CGA CC 0 0 0 8 1 0.620000 0.000000
41 O1A OC 0 1 0 8 1 -0.760000 0.000000
42 O2A OC 0 0 0 8 1 -0.760000 0.000000
43 CMB CT3 0 0 0 9 1 -0.270000 0.000000
442HMB HA 0 0 0 9 1 0.090000 0.000000
453HMB HA 0 0 0 9 1 0.090000 0.000000
464HMB HA 0 0 0 9 1 0.090000 0.000000
47 CAB C 0 1 0 10 1 -0.200000 0.000000
48 HAB HA 0 1 0 10 1 0.200000 0.000000
49 CBB C 0 0 0 11 1 -0.200000 0.000000
502HBB HA 0 0 0 11 1 0.100000 0.000000
513HBB HA 0 0 0 11 1 0.100000 0.000000
52 CMC CT3 0 0 0 12 1 -0.270000 0.000000
532HMC HA 0 0 0 12 1 0.090000 0.000000
543HMC HA 0 0 0 12 1 0.090000 0.000000
554HMC HA 0 0 0 12 1 0.090000 0.000000
56 CAC C 0 1 0 13 1 -0.200000 0.000000
57 HAC HA 0 1 0 13 1 0.200000 0.000000
58 CBC C 0 0 0 14 1 -0.200000 0.000000
592HBC HA 0 0 0 14 1 0.100000 0.000000
603HBC HA 0 0 0 14 1 0.100000 0.000000
61 CMD CT3 0 0 0 15 1 -0.270000 0.000000
622HMD HA 0 0 0 15 1 0.090000 0.000000
633HMD HA 0 0 0 15 1 0.090000 0.000000
644HMD HA 0 0 0 15 1 0.090000 0.000000
65 CAD CT2 0 0 0 16 1 -0.180000 0.000000
662HAD HA 0 0 0 16 1 0.090000 0.000000
673HAD HA 0 0 0 16 1 0.090000 0.000000
68 CBD CT2 0 0 0 17 1 -0.280000 0.000000
692HBD HA 0 0 0 17 1 0.090000 0.000000
703HBD HA 0 0 0 17 1 0.090000 0.000000
71 CGD CC 0 0 0 17 1 0.620000 0.000000
72 O1D OC 0 1 0 17 1 -0.760000 0.000000
73 O2D OC 0 0 0 17 1 -0.760000 0.000000
1 2
1 3
1 4

37
src/data/charmm_s/HSD.frg
View file

@ -1,22 +1,23 @@
$HSD
17
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 1 1 0.090000 0.000000
5 ND1 NR1 0 1 2 1 -0.360000 0.000000
6 HD1 H 0 0 2 1 0.320000 0.000000
7 CG CPH1 0 0 2 1 -0.050000 0.000000
8 CB CT2 0 0 2 1 -0.090000 0.000000
92HB HA 0 0 2 1 0.090000 0.000000
103HB HA 0 0 2 1 0.090000 0.000000
11 NE2 NR2 0 0 3 1 -0.700000 0.000000
12 CD2 CPH1 0 1 3 1 0.220000 0.000000
13 HD2 HR3 0 0 3 1 0.100000 0.000000
14 CE1 CPH2 0 1 3 1 0.250000 0.000000
15 HE1 HR1 0 0 3 1 0.130000 0.000000
16 C C 2 1 4 1 0.510000 0.000000
17 O O 0 0 4 1 -0.510000 0.000000
17 1 1 0
HSD
1 N NH1 1 1 0 1 1 -0.470000 0.000000
2 H H 0 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 0 1 1 0.090000 0.000000
5 ND1 NR1 0 1 0 2 1 -0.360000 0.000000
6 HD1 H 0 0 0 2 1 0.320000 0.000000
7 CG CPH1 0 0 0 2 1 -0.050000 0.000000
8 CB CT2 0 0 0 2 1 -0.090000 0.000000
92HB HA 0 0 0 2 1 0.090000 0.000000
103HB HA 0 0 0 2 1 0.090000 0.000000
11 NE2 NR2 0 0 0 3 1 -0.700000 0.000000
12 CD2 CPH1 0 1 0 3 1 0.220000 0.000000
13 HD2 HR3 0 0 0 3 1 0.100000 0.000000
14 CE1 CPH2 0 1 0 3 1 0.250000 0.000000
15 HE1 HR1 0 0 0 3 1 0.130000 0.000000
16 C C 2 1 0 4 1 0.510000 0.000000
17 O O 0 0 0 4 1 -0.510000 0.000000
1 2
1 3
3 4

39
src/data/charmm_s/HSD_C.frg
View file

@ -1,23 +1,24 @@
$HSD_C
18
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 1 1 0.090000 0.000000
5 ND1 NR1 0 1 2 1 -0.360000 0.000000
6 HD1 H 0 0 2 1 0.320000 0.000000
7 CG CPH1 0 0 2 1 -0.050000 0.000000
8 CB CT2 0 0 2 1 -0.090000 0.000000
92HB HA 0 0 2 1 0.090000 0.000000
103HB HA 0 0 2 1 0.090000 0.000000
11 NE2 NR2 0 0 3 1 -0.700000 0.000000
12 CD2 CPH1 0 1 3 1 0.220000 0.000000
13 HD2 HR3 0 0 3 1 0.100000 0.000000
14 CE1 CPH2 0 1 3 1 0.250000 0.000000
15 HE1 HR1 0 0 3 1 0.130000 0.000000
16 C CC 0 0 3 1 0.340000 0.000000
17 O OC 0 0 3 1 -0.670000 0.000000
18 OXT OC 0 0 3 1 -0.670000 0.000000
18 1 1 0
HSD_C
1 N NH1 1 1 0 1 1 -0.470000 0.000000
2 H H 0 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 0 1 1 0.090000 0.000000
5 ND1 NR1 0 1 0 2 1 -0.360000 0.000000
6 HD1 H 0 0 0 2 1 0.320000 0.000000
7 CG CPH1 0 0 0 2 1 -0.050000 0.000000
8 CB CT2 0 0 0 2 1 -0.090000 0.000000
92HB HA 0 0 0 2 1 0.090000 0.000000
103HB HA 0 0 0 2 1 0.090000 0.000000
11 NE2 NR2 0 0 0 3 1 -0.700000 0.000000
12 CD2 CPH1 0 1 0 3 1 0.220000 0.000000
13 HD2 HR3 0 0 0 3 1 0.100000 0.000000
14 CE1 CPH2 0 1 0 3 1 0.250000 0.000000
15 HE1 HR1 0 0 0 3 1 0.130000 0.000000
16 C CC 0 0 0 3 1 0.340000 0.000000
17 O OC 0 0 0 3 1 -0.670000 0.000000
18 OXT OC 0 0 0 3 1 -0.670000 0.000000
1 2
1 3
3 4

41
src/data/charmm_s/HSD_N.frg
View file

@ -1,24 +1,25 @@
$HSD_N
19
1 N NH3 0 0 1 1 -0.300000 0.000000
22H HC 0 0 1 1 0.330000 0.000000
33H HC 0 0 1 1 0.330000 0.000000
44H HC 0 0 1 1 0.330000 0.000000
5 CA CT1 0 0 1 1 0.210000 0.000000
6 HA HB 0 0 1 1 0.100000 0.000000
7 ND1 NR1 0 1 2 1 -0.360000 0.000000
8 HD1 H 0 0 2 1 0.320000 0.000000
9 CG CPH1 0 0 2 1 -0.050000 0.000000
10 CB CT2 0 0 2 1 -0.090000 0.000000
112HB HA 0 0 2 1 0.090000 0.000000
123HB HA 0 0 2 1 0.090000 0.000000
13 NE2 NR2 0 0 3 1 -0.700000 0.000000
14 CD2 CPH1 0 1 3 1 0.220000 0.000000
15 HD2 HR3 0 0 3 1 0.100000 0.000000
16 CE1 CPH2 0 1 3 1 0.250000 0.000000
17 HE1 HR1 0 0 3 1 0.130000 0.000000
18 C C 2 1 4 1 0.510000 0.000000
19 O O 0 0 4 1 -0.510000 0.000000
19 1 1 0
HSD_N
1 N NH3 0 0 0 1 1 -0.300000 0.000000
22H HC 0 0 0 1 1 0.330000 0.000000
33H HC 0 0 0 1 1 0.330000 0.000000
44H HC 0 0 0 1 1 0.330000 0.000000
5 CA CT1 0 0 0 1 1 0.210000 0.000000
6 HA HB 0 0 0 1 1 0.100000 0.000000
7 ND1 NR1 0 1 0 2 1 -0.360000 0.000000
8 HD1 H 0 0 0 2 1 0.320000 0.000000
9 CG CPH1 0 0 0 2 1 -0.050000 0.000000
10 CB CT2 0 0 0 2 1 -0.090000 0.000000
112HB HA 0 0 0 2 1 0.090000 0.000000
123HB HA 0 0 0 2 1 0.090000 0.000000
13 NE2 NR2 0 0 0 3 1 -0.700000 0.000000
14 CD2 CPH1 0 1 0 3 1 0.220000 0.000000
15 HD2 HR3 0 0 0 3 1 0.100000 0.000000
16 CE1 CPH2 0 1 0 3 1 0.250000 0.000000
17 HE1 HR1 0 0 0 3 1 0.130000 0.000000
18 C C 2 1 0 4 1 0.510000 0.000000
19 O O 0 0 0 4 1 -0.510000 0.000000
1 2
1 3
1 4

37
src/data/charmm_s/HSE.frg
View file

@ -1,22 +1,23 @@
$HSE
17
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 1 1 0.090000 0.000000
5 NE2 NR1 0 1 2 1 -0.360000 0.000000
6 HE2 H 0 0 2 1 0.320000 0.000000
7 CD2 CPH1 0 1 2 1 -0.050000 0.000000
8 HD2 HR3 0 0 2 1 0.090000 0.000000
9 ND1 NR2 0 0 3 1 -0.700000 0.000000
10 CG CPH1 0 0 3 1 0.220000 0.000000
11 CE1 CPH2 0 1 3 1 0.250000 0.000000
12 HE1 HR1 0 0 3 1 0.130000 0.000000
13 CB CT2 0 0 3 1 -0.080000 0.000000
142HB HA 0 0 3 1 0.090000 0.000000
153HB HA 0 0 3 1 0.090000 0.000000
16 C C 2 1 4 1 0.510000 0.000000
17 O O 0 0 4 1 -0.510000 0.000000
17 1 1 0
HSE
1 N NH1 1 1 0 1 1 -0.470000 0.000000
2 H H 0 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 0 1 1 0.090000 0.000000
5 NE2 NR1 0 1 0 2 1 -0.360000 0.000000
6 HE2 H 0 0 0 2 1 0.320000 0.000000
7 CD2 CPH1 0 1 0 2 1 -0.050000 0.000000
8 HD2 HR3 0 0 0 2 1 0.090000 0.000000
9 ND1 NR2 0 0 0 3 1 -0.700000 0.000000
10 CG CPH1 0 0 0 3 1 0.220000 0.000000
11 CE1 CPH2 0 1 0 3 1 0.250000 0.000000
12 HE1 HR1 0 0 0 3 1 0.130000 0.000000
13 CB CT2 0 0 0 3 1 -0.080000 0.000000
142HB HA 0 0 0 3 1 0.090000 0.000000
153HB HA 0 0 0 3 1 0.090000 0.000000
16 C C 2 1 0 4 1 0.510000 0.000000
17 O O 0 0 0 4 1 -0.510000 0.000000
1 2
1 3
3 4

39
src/data/charmm_s/HSE_C.frg
View file

@ -1,23 +1,24 @@
$HSE_C
18
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 1 1 0.090000 0.000000
5 NE2 NR1 0 1 2 1 -0.360000 0.000000
6 HE2 H 0 0 2 1 0.320000 0.000000
7 CD2 CPH1 0 1 2 1 -0.050000 0.000000
8 HD2 HR3 0 0 2 1 0.090000 0.000000
9 ND1 NR2 0 0 3 1 -0.700000 0.000000
10 CG CPH1 0 0 3 1 0.220000 0.000000
11 CE1 CPH2 0 1 3 1 0.250000 0.000000
12 HE1 HR1 0 0 3 1 0.130000 0.000000
13 CB CT2 0 0 3 1 -0.080000 0.000000
142HB HA 0 0 3 1 0.090000 0.000000
153HB HA 0 0 3 1 0.090000 0.000000
16 C CC 0 0 3 1 0.340000 0.000000
17 O OC 0 0 3 1 -0.670000 0.000000
18 OXT OC 0 0 3 1 -0.670000 0.000000
18 1 1 0
HSE_C
1 N NH1 1 1 0 1 1 -0.470000 0.000000
2 H H 0 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 0 1 1 0.090000 0.000000
5 NE2 NR1 0 1 0 2 1 -0.360000 0.000000
6 HE2 H 0 0 0 2 1 0.320000 0.000000
7 CD2 CPH1 0 1 0 2 1 -0.050000 0.000000
8 HD2 HR3 0 0 0 2 1 0.090000 0.000000
9 ND1 NR2 0 0 0 3 1 -0.700000 0.000000
10 CG CPH1 0 0 0 3 1 0.220000 0.000000
11 CE1 CPH2 0 1 0 3 1 0.250000 0.000000
12 HE1 HR1 0 0 0 3 1 0.130000 0.000000
13 CB CT2 0 0 0 3 1 -0.080000 0.000000
142HB HA 0 0 0 3 1 0.090000 0.000000
153HB HA 0 0 0 3 1 0.090000 0.000000
16 C CC 0 0 0 3 1 0.340000 0.000000
17 O OC 0 0 0 3 1 -0.670000 0.000000
18 OXT OC 0 0 0 3 1 -0.670000 0.000000
1 2
1 3
3 4

41
src/data/charmm_s/HSE_N.frg
View file

@ -1,24 +1,25 @@
$HSE_N
19
1 N NH3 0 0 1 1 -0.300000 0.000000
22H HC 0 0 1 1 0.330000 0.000000
33H HC 0 0 1 1 0.330000 0.000000
44H HC 0 0 1 1 0.330000 0.000000
5 CA CT1 0 0 1 1 0.210000 0.000000
6 HA HB 0 0 1 1 0.100000 0.000000
7 NE2 NR1 0 1 2 1 -0.360000 0.000000
8 HE2 H 0 0 2 1 0.320000 0.000000
9 CD2 CPH1 0 1 2 1 -0.050000 0.000000
10 HD2 HR3 0 0 2 1 0.090000 0.000000
11 ND1 NR2 0 0 3 1 -0.700000 0.000000
12 CG CPH1 0 0 3 1 0.220000 0.000000
13 CE1 CPH2 0 1 3 1 0.250000 0.000000
14 HE1 HR1 0 0 3 1 0.130000 0.000000
15 CB CT2 0 0 3 1 -0.080000 0.000000
162HB HA 0 0 3 1 0.090000 0.000000
173HB HA 0 0 3 1 0.090000 0.000000
18 C C 2 1 4 1 0.510000 0.000000
19 O O 0 0 4 1 -0.510000 0.000000
19 1 1 0
HSE_N
1 N NH3 0 0 0 1 1 -0.300000 0.000000
22H HC 0 0 0 1 1 0.330000 0.000000
33H HC 0 0 0 1 1 0.330000 0.000000
44H HC 0 0 0 1 1 0.330000 0.000000
5 CA CT1 0 0 0 1 1 0.210000 0.000000
6 HA HB 0 0 0 1 1 0.100000 0.000000
7 NE2 NR1 0 1 0 2 1 -0.360000 0.000000
8 HE2 H 0 0 0 2 1 0.320000 0.000000
9 CD2 CPH1 0 1 0 2 1 -0.050000 0.000000
10 HD2 HR3 0 0 0 2 1 0.090000 0.000000
11 ND1 NR2 0 0 0 3 1 -0.700000 0.000000
12 CG CPH1 0 0 0 3 1 0.220000 0.000000
13 CE1 CPH2 0 1 0 3 1 0.250000 0.000000
14 HE1 HR1 0 0 0 3 1 0.130000 0.000000
15 CB CT2 0 0 0 3 1 -0.080000 0.000000
162HB HA 0 0 0 3 1 0.090000 0.000000
173HB HA 0 0 0 3 1 0.090000 0.000000
18 C C 2 1 0 4 1 0.510000 0.000000
19 O O 0 0 0 4 1 -0.510000 0.000000
1 2
1 3
1 4

39
src/data/charmm_s/HSP.frg
View file

@ -1,23 +1,24 @@
$HSP
18
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 1 1 0.090000 0.000000
5 ND1 NR3 0 0 2 1 -0.510000 0.000000
6 HD1 H 0 1 2 1 0.440000 0.000000
7 NE2 NR3 0 0 2 1 -0.510000 0.000000
8 HE2 H 0 1 2 1 0.440000 0.000000
9 CE1 CPH2 0 0 2 1 0.320000 0.000000
10 HE1 HR2 0 0 2 1 0.180000 0.000000
11 CD2 CPH1 0 0 3 1 0.190000 0.000000
12 HD2 HR1 0 0 3 1 0.130000 0.000000
13 CG CPH1 0 0 3 1 0.190000 0.000000
14 CB CT2 0 0 3 1 -0.050000 0.000000
152HB HA 0 0 3 1 0.090000 0.000000
163HB HA 0 0 3 1 0.090000 0.000000
17 C C 2 1 4 1 0.510000 0.000000
18 O O 0 0 4 1 -0.510000 0.000000
18 1 1 0
HSP
1 N NH1 1 1 0 1 1 -0.470000 0.000000
2 H H 0 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 0 1 1 0.090000 0.000000
5 ND1 NR3 0 0 0 2 1 -0.510000 0.000000
6 HD1 H 0 1 0 2 1 0.440000 0.000000
7 NE2 NR3 0 0 0 2 1 -0.510000 0.000000
8 HE2 H 0 1 0 2 1 0.440000 0.000000
9 CE1 CPH2 0 0 0 2 1 0.320000 0.000000
10 HE1 HR2 0 0 0 2 1 0.180000 0.000000
11 CD2 CPH1 0 0 0 3 1 0.190000 0.000000
12 HD2 HR1 0 0 0 3 1 0.130000 0.000000
13 CG CPH1 0 0 0 3 1 0.190000 0.000000
14 CB CT2 0 0 0 3 1 -0.050000 0.000000
152HB HA 0 0 0 3 1 0.090000 0.000000
163HB HA 0 0 0 3 1 0.090000 0.000000
17 C C 2 1 0 4 1 0.510000 0.000000
18 O O 0 0 0 4 1 -0.510000 0.000000
1 2
1 3
3 4

41
src/data/charmm_s/HSP_C.frg
View file

@ -1,24 +1,25 @@
$HSP_C
19
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 1 1 0.090000 0.000000
5 ND1 NR3 0 0 2 1 -0.510000 0.000000
6 HD1 H 0 1 2 1 0.440000 0.000000
7 NE2 NR3 0 0 2 1 -0.510000 0.000000
8 HE2 H 0 1 2 1 0.440000 0.000000
9 CE1 CPH2 0 0 2 1 0.320000 0.000000
10 HE1 HR2 0 0 2 1 0.180000 0.000000
11 CD2 CPH1 0 0 3 1 0.190000 0.000000
12 HD2 HR1 0 0 3 1 0.130000 0.000000
13 CG CPH1 0 0 3 1 0.190000 0.000000
14 CB CT2 0 0 3 1 -0.050000 0.000000
152HB HA 0 0 3 1 0.090000 0.000000
163HB HA 0 0 3 1 0.090000 0.000000
17 C CC 0 0 3 1 0.340000 0.000000
18 O OC 0 0 3 1 -0.670000 0.000000
19 OXT OC 0 0 3 1 -0.670000 0.000000
19 1 1 0
HSP_C
1 N NH1 1 1 0 1 1 -0.470000 0.000000
2 H H 0 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 0 1 1 0.090000 0.000000
5 ND1 NR3 0 0 0 2 1 -0.510000 0.000000
6 HD1 H 0 1 0 2 1 0.440000 0.000000
7 NE2 NR3 0 0 0 2 1 -0.510000 0.000000
8 HE2 H 0 1 0 2 1 0.440000 0.000000
9 CE1 CPH2 0 0 0 2 1 0.320000 0.000000
10 HE1 HR2 0 0 0 2 1 0.180000 0.000000
11 CD2 CPH1 0 0 0 3 1 0.190000 0.000000
12 HD2 HR1 0 0 0 3 1 0.130000 0.000000
13 CG CPH1 0 0 0 3 1 0.190000 0.000000
14 CB CT2 0 0 0 3 1 -0.050000 0.000000
152HB HA 0 0 0 3 1 0.090000 0.000000
163HB HA 0 0 0 3 1 0.090000 0.000000
17 C CC 0 0 0 3 1 0.340000 0.000000
18 O OC 0 0 0 3 1 -0.670000 0.000000
19 OXT OC 0 0 0 3 1 -0.670000 0.000000
1 2
1 3
3 4

43
src/data/charmm_s/HSP_N.frg
View file

@ -1,25 +1,26 @@
$HSP_N
20
1 N NH3 0 0 1 1 -0.300000 0.000000
22H HC 0 0 1 1 0.330000 0.000000
33H HC 0 0 1 1 0.330000 0.000000
44H HC 0 0 1 1 0.330000 0.000000
5 CA CT1 0 0 1 1 0.210000 0.000000
6 HA HB 0 0 1 1 0.100000 0.000000
7 ND1 NR3 0 0 2 1 -0.510000 0.000000
8 HD1 H 0 1 2 1 0.440000 0.000000
9 NE2 NR3 0 0 2 1 -0.510000 0.000000
10 HE2 H 0 1 2 1 0.440000 0.000000
11 CE1 CPH2 0 0 2 1 0.320000 0.000000
12 HE1 HR2 0 0 2 1 0.180000 0.000000
13 CD2 CPH1 0 0 3 1 0.190000 0.000000
14 HD2 HR1 0 0 3 1 0.130000 0.000000
15 CG CPH1 0 0 3 1 0.190000 0.000000
16 CB CT2 0 0 3 1 -0.050000 0.000000
172HB HA 0 0 3 1 0.090000 0.000000
183HB HA 0 0 3 1 0.090000 0.000000
19 C C 2 1 4 1 0.510000 0.000000
20 O O 0 0 4 1 -0.510000 0.000000
20 1 1 0
HSP_N
1 N NH3 0 0 0 1 1 -0.300000 0.000000
22H HC 0 0 0 1 1 0.330000 0.000000
33H HC 0 0 0 1 1 0.330000 0.000000
44H HC 0 0 0 1 1 0.330000 0.000000
5 CA CT1 0 0 0 1 1 0.210000 0.000000
6 HA HB 0 0 0 1 1 0.100000 0.000000
7 ND1 NR3 0 0 0 2 1 -0.510000 0.000000
8 HD1 H 0 1 0 2 1 0.440000 0.000000
9 NE2 NR3 0 0 0 2 1 -0.510000 0.000000
10 HE2 H 0 1 0 2 1 0.440000 0.000000
11 CE1 CPH2 0 0 0 2 1 0.320000 0.000000
12 HE1 HR2 0 0 0 2 1 0.180000 0.000000
13 CD2 CPH1 0 0 0 3 1 0.190000 0.000000
14 HD2 HR1 0 0 0 3 1 0.130000 0.000000
15 CG CPH1 0 0 0 3 1 0.190000 0.000000
16 CB CT2 0 0 0 3 1 -0.050000 0.000000
172HB HA 0 0 0 3 1 0.090000 0.000000
183HB HA 0 0 0 3 1 0.090000 0.000000
19 C C 2 1 0 4 1 0.510000 0.000000
20 O O 0 0 0 4 1 -0.510000 0.000000
1 2
1 3
1 4

41
src/data/charmm_s/ILE.frg
View file

@ -1,24 +1,25 @@
$ILE
19
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 1 1 0.090000 0.000000
5 CB CT1 0 0 2 1 -0.090000 0.000000
6 HB HA 0 0 2 1 0.090000 0.000000
7 CG2 CT3 0 0 3 1 -0.270000 0.000000
82HG2 HA 0 0 3 1 0.090000 0.000000
93HG2 HA 0 0 3 1 0.090000 0.000000
104HG2 HA 0 0 3 1 0.090000 0.000000
11 CG1 CT2 0 0 4 1 -0.180000 0.000000
122HG1 HA 0 0 4 1 0.090000 0.000000
133HG1 HA 0 0 4 1 0.090000 0.000000
14 CD CT3 0 0 5 1 -0.270000 0.000000
152HD HA 0 0 5 1 0.090000 0.000000
163HD HA 0 0 5 1 0.090000 0.000000
174HD HA 0 0 5 1 0.090000 0.000000
18 C C 2 1 6 1 0.510000 0.000000
19 O O 0 0 6 1 -0.510000 0.000000
19 1 1 0
ILE
1 N NH1 1 1 0 1 1 -0.470000 0.000000
2 H H 0 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 0 1 1 0.090000 0.000000
5 CB CT1 0 0 0 2 1 -0.090000 0.000000
6 HB HA 0 0 0 2 1 0.090000 0.000000
7 CG2 CT3 0 0 0 3 1 -0.270000 0.000000
82HG2 HA 0 0 0 3 1 0.090000 0.000000
93HG2 HA 0 0 0 3 1 0.090000 0.000000
104HG2 HA 0 0 0 3 1 0.090000 0.000000
11 CG1 CT2 0 0 0 4 1 -0.180000 0.000000
122HG1 HA 0 0 0 4 1 0.090000 0.000000
133HG1 HA 0 0 0 4 1 0.090000 0.000000
14 CD CT3 0 0 0 5 1 -0.270000 0.000000
152HD HA 0 0 0 5 1 0.090000 0.000000
163HD HA 0 0 0 5 1 0.090000 0.000000
174HD HA 0 0 0 5 1 0.090000 0.000000
18 C C 2 1 0 6 1 0.510000 0.000000
19 O O 0 0 0 6 1 -0.510000 0.000000
1 2
1 3
3 4

43
src/data/charmm_s/ILE_C.frg
View file

@ -1,25 +1,26 @@
$ILE_C
20
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 1 1 0.090000 0.000000
5 CB CT1 0 0 2 1 -0.090000 0.000000
6 HB HA 0 0 2 1 0.090000 0.000000
7 CG2 CT3 0 0 3 1 -0.270000 0.000000
82HG2 HA 0 0 3 1 0.090000 0.000000
93HG2 HA 0 0 3 1 0.090000 0.000000
104HG2 HA 0 0 3 1 0.090000 0.000000
11 CG1 CT2 0 0 4 1 -0.180000 0.000000
122HG1 HA 0 0 4 1 0.090000 0.000000
133HG1 HA 0 0 4 1 0.090000 0.000000
14 CD CT3 0 0 5 1 -0.270000 0.000000
152HD HA 0 0 5 1 0.090000 0.000000
163HD HA 0 0 5 1 0.090000 0.000000
174HD HA 0 0 5 1 0.090000 0.000000
18 C CC 0 0 3 1 0.340000 0.000000
19 O OC 0 0 3 1 -0.670000 0.000000
20 OXT OC 0 0 3 1 -0.670000 0.000000
20 1 1 0
ILE_C
1 N NH1 1 1 0 1 1 -0.470000 0.000000
2 H H 0 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 0 1 1 0.090000 0.000000
5 CB CT1 0 0 0 2 1 -0.090000 0.000000
6 HB HA 0 0 0 2 1 0.090000 0.000000
7 CG2 CT3 0 0 0 3 1 -0.270000 0.000000
82HG2 HA 0 0 0 3 1 0.090000 0.000000
93HG2 HA 0 0 0 3 1 0.090000 0.000000
104HG2 HA 0 0 0 3 1 0.090000 0.000000
11 CG1 CT2 0 0 0 4 1 -0.180000 0.000000
122HG1 HA 0 0 0 4 1 0.090000 0.000000
133HG1 HA 0 0 0 4 1 0.090000 0.000000
14 CD CT3 0 0 0 5 1 -0.270000 0.000000
152HD HA 0 0 0 5 1 0.090000 0.000000
163HD HA 0 0 0 5 1 0.090000 0.000000
174HD HA 0 0 0 5 1 0.090000 0.000000
18 C CC 0 0 0 3 1 0.340000 0.000000
19 O OC 0 0 0 3 1 -0.670000 0.000000
20 OXT OC 0 0 0 3 1 -0.670000 0.000000
1 2
1 3
3 4

45
src/data/charmm_s/ILE_N.frg
View file

@ -1,26 +1,27 @@
$ILE_N
21
1 N NH3 0 0 1 1 -0.300000 0.000000
22H HC 0 0 1 1 0.330000 0.000000
33H HC 0 0 1 1 0.330000 0.000000
44H HC 0 0 1 1 0.330000 0.000000
5 CA CT1 0 0 1 1 0.210000 0.000000
6 HA HB 0 0 1 1 0.100000 0.000000
7 CB CT1 0 0 2 1 -0.090000 0.000000
8 HB HA 0 0 2 1 0.090000 0.000000
9 CG2 CT3 0 0 3 1 -0.270000 0.000000
102HG2 HA 0 0 3 1 0.090000 0.000000
113HG2 HA 0 0 3 1 0.090000 0.000000
124HG2 HA 0 0 3 1 0.090000 0.000000
13 CG1 CT2 0 0 4 1 -0.180000 0.000000
142HG1 HA 0 0 4 1 0.090000 0.000000
153HG1 HA 0 0 4 1 0.090000 0.000000
16 CD CT3 0 0 5 1 -0.270000 0.000000
172HD HA 0 0 5 1 0.090000 0.000000
183HD HA 0 0 5 1 0.090000 0.000000
194HD HA 0 0 5 1 0.090000 0.000000
20 C C 2 1 6 1 0.510000 0.000000
21 O O 0 0 6 1 -0.510000 0.000000
21 1 1 0
ILE_N
1 N NH3 0 0 0 1 1 -0.300000 0.000000
22H HC 0 0 0 1 1 0.330000 0.000000
33H HC 0 0 0 1 1 0.330000 0.000000
44H HC 0 0 0 1 1 0.330000 0.000000
5 CA CT1 0 0 0 1 1 0.210000 0.000000
6 HA HB 0 0 0 1 1 0.100000 0.000000
7 CB CT1 0 0 0 2 1 -0.090000 0.000000
8 HB HA 0 0 0 2 1 0.090000 0.000000
9 CG2 CT3 0 0 0 3 1 -0.270000 0.000000
102HG2 HA 0 0 0 3 1 0.090000 0.000000
113HG2 HA 0 0 0 3 1 0.090000 0.000000
124HG2 HA 0 0 0 3 1 0.090000 0.000000
13 CG1 CT2 0 0 0 4 1 -0.180000 0.000000
142HG1 HA 0 0 0 4 1 0.090000 0.000000
153HG1 HA 0 0 0 4 1 0.090000 0.000000
16 CD CT3 0 0 0 5 1 -0.270000 0.000000
172HD HA 0 0 0 5 1 0.090000 0.000000
183HD HA 0 0 0 5 1 0.090000 0.000000
194HD HA 0 0 0 5 1 0.090000 0.000000
20 C C 2 1 0 6 1 0.510000 0.000000
21 O O 0 0 0 6 1 -0.510000 0.000000
1 2
1 3
1 4

41
src/data/charmm_s/LEU.frg
View file

@ -1,24 +1,25 @@
$LEU
19
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 1 1 0.090000 0.000000
5 CB CT2 0 0 2 1 -0.180000 0.000000
62HB HA 0 0 2 1 0.090000 0.000000
73HB HA 0 0 2 1 0.090000 0.000000
8 CG CT1 0 0 3 1 -0.090000 0.000000
9 HG HA 0 0 3 1 0.090000 0.000000
10 CD1 CT3 0 0 4 1 -0.270000 0.000000
112HD1 HA 0 0 4 1 0.090000 0.000000
123HD1 HA 0 0 4 1 0.090000 0.000000
134HD1 HA 0 0 4 1 0.090000 0.000000
14 CD2 CT3 0 0 5 1 -0.270000 0.000000
152HD2 HA 0 0 5 1 0.090000 0.000000
163HD2 HA 0 0 5 1 0.090000 0.000000
174HD2 HA 0 0 5 1 0.090000 0.000000
18 C C 2 1 6 1 0.510000 0.000000
19 O O 0 0 6 1 -0.510000 0.000000
19 1 1 0
LEU
1 N NH1 1 1 0 1 1 -0.470000 0.000000
2 H H 0 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 0 1 1 0.090000 0.000000
5 CB CT2 0 0 0 2 1 -0.180000 0.000000
62HB HA 0 0 0 2 1 0.090000 0.000000
73HB HA 0 0 0 2 1 0.090000 0.000000
8 CG CT1 0 0 0 3 1 -0.090000 0.000000
9 HG HA 0 0 0 3 1 0.090000 0.000000
10 CD1 CT3 0 0 0 4 1 -0.270000 0.000000
112HD1 HA 0 0 0 4 1 0.090000 0.000000
123HD1 HA 0 0 0 4 1 0.090000 0.000000
134HD1 HA 0 0 0 4 1 0.090000 0.000000
14 CD2 CT3 0 0 0 5 1 -0.270000 0.000000
152HD2 HA 0 0 0 5 1 0.090000 0.000000
163HD2 HA 0 0 0 5 1 0.090000 0.000000
174HD2 HA 0 0 0 5 1 0.090000 0.000000
18 C C 2 1 0 6 1 0.510000 0.000000
19 O O 0 0 0 6 1 -0.510000 0.000000
1 2
1 3
3 4

43
src/data/charmm_s/LEU_C.frg
View file

@ -1,25 +1,26 @@
$LEU_C
20
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 1 1 0.090000 0.000000
5 CB CT2 0 0 2 1 -0.180000 0.000000
62HB HA 0 0 2 1 0.090000 0.000000
73HB HA 0 0 2 1 0.090000 0.000000
8 CG CT1 0 0 3 1 -0.090000 0.000000
9 HG HA 0 0 3 1 0.090000 0.000000
10 CD1 CT3 0 0 4 1 -0.270000 0.000000
112HD1 HA 0 0 4 1 0.090000 0.000000
123HD1 HA 0 0 4 1 0.090000 0.000000
134HD1 HA 0 0 4 1 0.090000 0.000000
14 CD2 CT3 0 0 5 1 -0.270000 0.000000
152HD2 HA 0 0 5 1 0.090000 0.000000
163HD2 HA 0 0 5 1 0.090000 0.000000
174HD2 HA 0 0 5 1 0.090000 0.000000
18 C CC 0 0 3 1 0.340000 0.000000
19 O OC 0 0 3 1 -0.670000 0.000000
20 OXT OC 0 0 3 1 -0.670000 0.000000
20 1 1 0
LEU_C
1 N NH1 1 1 0 1 1 -0.470000 0.000000
2 H H 0 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 0 1 1 0.090000 0.000000
5 CB CT2 0 0 0 2 1 -0.180000 0.000000
62HB HA 0 0 0 2 1 0.090000 0.000000
73HB HA 0 0 0 2 1 0.090000 0.000000
8 CG CT1 0 0 0 3 1 -0.090000 0.000000
9 HG HA 0 0 0 3 1 0.090000 0.000000
10 CD1 CT3 0 0 0 4 1 -0.270000 0.000000
112HD1 HA 0 0 0 4 1 0.090000 0.000000
123HD1 HA 0 0 0 4 1 0.090000 0.000000
134HD1 HA 0 0 0 4 1 0.090000 0.000000
14 CD2 CT3 0 0 0 5 1 -0.270000 0.000000
152HD2 HA 0 0 0 5 1 0.090000 0.000000
163HD2 HA 0 0 0 5 1 0.090000 0.000000
174HD2 HA 0 0 0 5 1 0.090000 0.000000
18 C CC 0 0 0 3 1 0.340000 0.000000
19 O OC 0 0 0 3 1 -0.670000 0.000000
20 OXT OC 0 0 0 3 1 -0.670000 0.000000
1 2
1 3
3 4

45
src/data/charmm_s/LEU_N.frg
View file

@ -1,26 +1,27 @@
$LEU_N
21
1 N NH3 0 0 1 1 -0.300000 0.000000
22H HC 0 0 1 1 0.330000 0.000000
33H HC 0 0 1 1 0.330000 0.000000
44H HC 0 0 1 1 0.330000 0.000000
5 CA CT1 0 0 1 1 0.210000 0.000000
6 HA HB 0 0 1 1 0.100000 0.000000
7 CB CT2 0 0 2 1 -0.180000 0.000000
82HB HA 0 0 2 1 0.090000 0.000000
93HB HA 0 0 2 1 0.090000 0.000000
10 CG CT1 0 0 3 1 -0.090000 0.000000
11 HG HA 0 0 3 1 0.090000 0.000000
12 CD1 CT3 0 0 4 1 -0.270000 0.000000
132HD1 HA 0 0 4 1 0.090000 0.000000
143HD1 HA 0 0 4 1 0.090000 0.000000
154HD1 HA 0 0 4 1 0.090000 0.000000
16 CD2 CT3 0 0 5 1 -0.270000 0.000000
172HD2 HA 0 0 5 1 0.090000 0.000000
183HD2 HA 0 0 5 1 0.090000 0.000000
194HD2 HA 0 0 5 1 0.090000 0.000000
20 C C 2 1 6 1 0.510000 0.000000
21 O O 0 0 6 1 -0.510000 0.000000
21 1 1 0
LEU_N
1 N NH3 0 0 0 1 1 -0.300000 0.000000
22H HC 0 0 0 1 1 0.330000 0.000000
33H HC 0 0 0 1 1 0.330000 0.000000
44H HC 0 0 0 1 1 0.330000 0.000000
5 CA CT1 0 0 0 1 1 0.210000 0.000000
6 HA HB 0 0 0 1 1 0.100000 0.000000
7 CB CT2 0 0 0 2 1 -0.180000 0.000000
82HB HA 0 0 0 2 1 0.090000 0.000000
93HB HA 0 0 0 2 1 0.090000 0.000000
10 CG CT1 0 0 0 3 1 -0.090000 0.000000
11 HG HA 0 0 0 3 1 0.090000 0.000000
12 CD1 CT3 0 0 0 4 1 -0.270000 0.000000
132HD1 HA 0 0 0 4 1 0.090000 0.000000
143HD1 HA 0 0 0 4 1 0.090000 0.000000
154HD1 HA 0 0 0 4 1 0.090000 0.000000
16 CD2 CT3 0 0 0 5 1 -0.270000 0.000000
172HD2 HA 0 0 0 5 1 0.090000 0.000000
183HD2 HA 0 0 0 5 1 0.090000 0.000000
194HD2 HA 0 0 0 5 1 0.090000 0.000000
20 C C 2 1 0 6 1 0.510000 0.000000
21 O O 0 0 0 6 1 -0.510000 0.000000
1 2
1 3
1 4

47
src/data/charmm_s/LYS.frg
View file

@ -1,27 +1,28 @@
$LYS
22
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 1 1 0.090000 0.000000
5 CB CT2 0 0 2 1 -0.180000 0.000000
62HB HA 0 0 2 1 0.090000 0.000000
73HB HA 0 0 2 1 0.090000 0.000000
8 CG CT2 0 0 3 1 -0.180000 0.000000
92HG HA 0 0 3 1 0.090000 0.000000
103HG HA 0 0 3 1 0.090000 0.000000
11 CD CT2 0 0 4 1 -0.180000 0.000000
122HD HA 0 0 4 1 0.090000 0.000000
133HD HA 0 0 4 1 0.090000 0.000000
14 CE CT2 0 0 5 1 0.210000 0.000000
152HE HA 0 0 5 1 0.050000 0.000000
163HE HA 0 0 5 1 0.050000 0.000000
17 NZ NH3 0 0 5 1 -0.300000 0.000000
182HZ HC 0 0 5 1 0.330000 0.000000
193HZ HC 0 0 5 1 0.330000 0.000000
204HZ HC 0 0 5 1 0.330000 0.000000
21 C C 2 1 6 1 0.510000 0.000000
22 O O 0 0 6 1 -0.510000 0.000000
22 1 1 0
LYS
1 N NH1 1 1 0 1 1 -0.470000 0.000000
2 H H 0 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 0 1 1 0.090000 0.000000
5 CB CT2 0 0 0 2 1 -0.180000 0.000000
62HB HA 0 0 0 2 1 0.090000 0.000000
73HB HA 0 0 0 2 1 0.090000 0.000000
8 CG CT2 0 0 0 3 1 -0.180000 0.000000
92HG HA 0 0 0 3 1 0.090000 0.000000
103HG HA 0 0 0 3 1 0.090000 0.000000
11 CD CT2 0 0 0 4 1 -0.180000 0.000000
122HD HA 0 0 0 4 1 0.090000 0.000000
133HD HA 0 0 0 4 1 0.090000 0.000000
14 CE CT2 0 0 0 5 1 0.210000 0.000000
152HE HA 0 0 0 5 1 0.050000 0.000000
163HE HA 0 0 0 5 1 0.050000 0.000000
17 NZ NH3 0 0 0 5 1 -0.300000 0.000000
182HZ HC 0 0 0 5 1 0.330000 0.000000
193HZ HC 0 0 0 5 1 0.330000 0.000000
204HZ HC 0 0 0 5 1 0.330000 0.000000
21 C C 2 1 0 6 1 0.510000 0.000000
22 O O 0 0 0 6 1 -0.510000 0.000000
1 2
1 3
3 4

49
src/data/charmm_s/LYS_C.frg
View file

@ -1,28 +1,29 @@
$LYS_C
23
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 1 1 0.090000 0.000000
5 CB CT2 0 0 2 1 -0.180000 0.000000
62HB HA 0 0 2 1 0.090000 0.000000
73HB HA 0 0 2 1 0.090000 0.000000
8 CG CT2 0 0 3 1 -0.180000 0.000000
92HG HA 0 0 3 1 0.090000 0.000000
103HG HA 0 0 3 1 0.090000 0.000000
11 CD CT2 0 0 4 1 -0.180000 0.000000
122HD HA 0 0 4 1 0.090000 0.000000
133HD HA 0 0 4 1 0.090000 0.000000
14 CE CT2 0 0 5 1 0.210000 0.000000
152HE HA 0 0 5 1 0.050000 0.000000
163HE HA 0 0 5 1 0.050000 0.000000
17 NZ NH3 0 0 5 1 -0.300000 0.000000
182HZ HC 0 0 5 1 0.330000 0.000000
193HZ HC 0 0 5 1 0.330000 0.000000
204HZ HC 0 0 5 1 0.330000 0.000000
21 C CC 0 0 3 1 0.340000 0.000000
22 O OC 0 0 3 1 -0.670000 0.000000
23 OXT OC 0 0 3 1 -0.670000 0.000000
23 1 1 0
LYS_C
1 N NH1 1 1 0 1 1 -0.470000 0.000000
2 H H 0 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 0 1 1 0.090000 0.000000
5 CB CT2 0 0 0 2 1 -0.180000 0.000000
62HB HA 0 0 0 2 1 0.090000 0.000000
73HB HA 0 0 0 2 1 0.090000 0.000000
8 CG CT2 0 0 0 3 1 -0.180000 0.000000
92HG HA 0 0 0 3 1 0.090000 0.000000
103HG HA 0 0 0 3 1 0.090000 0.000000
11 CD CT2 0 0 0 4 1 -0.180000 0.000000
122HD HA 0 0 0 4 1 0.090000 0.000000
133HD HA 0 0 0 4 1 0.090000 0.000000
14 CE CT2 0 0 0 5 1 0.210000 0.000000
152HE HA 0 0 0 5 1 0.050000 0.000000
163HE HA 0 0 0 5 1 0.050000 0.000000
17 NZ NH3 0 0 0 5 1 -0.300000 0.000000
182HZ HC 0 0 0 5 1 0.330000 0.000000
193HZ HC 0 0 0 5 1 0.330000 0.000000
204HZ HC 0 0 0 5 1 0.330000 0.000000
21 C CC 0 0 0 3 1 0.340000 0.000000
22 O OC 0 0 0 3 1 -0.670000 0.000000
23 OXT OC 0 0 0 3 1 -0.670000 0.000000
1 2
1 3
3 4

51
src/data/charmm_s/LYS_N.frg
View file

@ -1,29 +1,30 @@
$LYS_N
24
1 N NH3 0 0 1 1 -0.300000 0.000000
22H HC 0 0 1 1 0.330000 0.000000
33H HC 0 0 1 1 0.330000 0.000000
44H HC 0 0 1 1 0.330000 0.000000
5 CA CT1 0 0 1 1 0.210000 0.000000
6 HA HB 0 0 1 1 0.100000 0.000000
7 CB CT2 0 0 2 1 -0.180000 0.000000
82HB HA 0 0 2 1 0.090000 0.000000
93HB HA 0 0 2 1 0.090000 0.000000
10 CG CT2 0 0 3 1 -0.180000 0.000000
112HG HA 0 0 3 1 0.090000 0.000000
123HG HA 0 0 3 1 0.090000 0.000000
13 CD CT2 0 0 4 1 -0.180000 0.000000
142HD HA 0 0 4 1 0.090000 0.000000
153HD HA 0 0 4 1 0.090000 0.000000
16 CE CT2 0 0 5 1 0.210000 0.000000
172HE HA 0 0 5 1 0.050000 0.000000
183HE HA 0 0 5 1 0.050000 0.000000
19 NZ NH3 0 0 5 1 -0.300000 0.000000
202HZ HC 0 0 5 1 0.330000 0.000000
213HZ HC 0 0 5 1 0.330000 0.000000
224HZ HC 0 0 5 1 0.330000 0.000000
23 C C 2 1 6 1 0.510000 0.000000
24 O O 0 0 6 1 -0.510000 0.000000
24 1 1 0
LYS_N
1 N NH3 0 0 0 1 1 -0.300000 0.000000
22H HC 0 0 0 1 1 0.330000 0.000000
33H HC 0 0 0 1 1 0.330000 0.000000
44H HC 0 0 0 1 1 0.330000 0.000000
5 CA CT1 0 0 0 1 1 0.210000 0.000000
6 HA HB 0 0 0 1 1 0.100000 0.000000
7 CB CT2 0 0 0 2 1 -0.180000 0.000000
82HB HA 0 0 0 2 1 0.090000 0.000000
93HB HA 0 0 0 2 1 0.090000 0.000000
10 CG CT2 0 0 0 3 1 -0.180000 0.000000
112HG HA 0 0 0 3 1 0.090000 0.000000
123HG HA 0 0 0 3 1 0.090000 0.000000
13 CD CT2 0 0 0 4 1 -0.180000 0.000000
142HD HA 0 0 0 4 1 0.090000 0.000000
153HD HA 0 0 0 4 1 0.090000 0.000000
16 CE CT2 0 0 0 5 1 0.210000 0.000000
172HE HA 0 0 0 5 1 0.050000 0.000000
183HE HA 0 0 0 5 1 0.050000 0.000000
19 NZ NH3 0 0 0 5 1 -0.300000 0.000000
202HZ HC 0 0 0 5 1 0.330000 0.000000
213HZ HC 0 0 0 5 1 0.330000 0.000000
224HZ HC 0 0 0 5 1 0.330000 0.000000
23 C C 2 1 0 6 1 0.510000 0.000000
24 O O 0 0 0 6 1 -0.510000 0.000000
1 2
1 3
1 4

37
src/data/charmm_s/MET.frg
View file

@ -1,22 +1,23 @@
$MET
17
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 1 1 0.090000 0.000000
5 CB CT2 0 0 2 1 -0.180000 0.000000
62HB HA 0 0 2 1 0.090000 0.000000
73HB HA 0 0 2 1 0.090000 0.000000
8 CG CT2 0 0 3 1 -0.140000 0.000000
92HG HA 0 0 3 1 0.090000 0.000000
103HG HA 0 0 3 1 0.090000 0.000000
11 SD S 0 0 3 1 -0.090000 0.000000
12 CE CT3 0 0 3 1 -0.220000 0.000000
132HE HA 0 0 3 1 0.090000 0.000000
143HE HA 0 0 3 1 0.090000 0.000000
154HE HA 0 0 3 1 0.090000 0.000000
16 C C 2 1 4 1 0.510000 0.000000
17 O O 0 0 4 1 -0.510000 0.000000
17 1 1 0
MET
1 N NH1 1 1 0 1 1 -0.470000 0.000000
2 H H 0 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 0 1 1 0.090000 0.000000
5 CB CT2 0 0 0 2 1 -0.180000 0.000000
62HB HA 0 0 0 2 1 0.090000 0.000000
73HB HA 0 0 0 2 1 0.090000 0.000000
8 CG CT2 0 0 0 3 1 -0.140000 0.000000
92HG HA 0 0 0 3 1 0.090000 0.000000
103HG HA 0 0 0 3 1 0.090000 0.000000
11 SD S 0 0 0 3 1 -0.090000 0.000000
12 CE CT3 0 0 0 3 1 -0.220000 0.000000
132HE HA 0 0 0 3 1 0.090000 0.000000
143HE HA 0 0 0 3 1 0.090000 0.000000
154HE HA 0 0 0 3 1 0.090000 0.000000
16 C C 2 1 0 4 1 0.510000 0.000000
17 O O 0 0 0 4 1 -0.510000 0.000000
1 2
1 3
3 4

39
src/data/charmm_s/MET_C.frg
View file

@ -1,23 +1,24 @@
$MET_C
18
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 1 1 0.090000 0.000000
5 CB CT2 0 0 2 1 -0.180000 0.000000
62HB HA 0 0 2 1 0.090000 0.000000
73HB HA 0 0 2 1 0.090000 0.000000
8 CG CT2 0 0 3 1 -0.140000 0.000000
92HG HA 0 0 3 1 0.090000 0.000000
103HG HA 0 0 3 1 0.090000 0.000000
11 SD S 0 0 3 1 -0.090000 0.000000
12 CE CT3 0 0 3 1 -0.220000 0.000000
132HE HA 0 0 3 1 0.090000 0.000000
143HE HA 0 0 3 1 0.090000 0.000000
154HE HA 0 0 3 1 0.090000 0.000000
16 C CC 0 0 3 1 0.340000 0.000000
17 O OC 0 0 3 1 -0.670000 0.000000
18 OXT OC 0 0 3 1 -0.670000 0.000000
18 1 1 0
MET_C
1 N NH1 1 1 0 1 1 -0.470000 0.000000
2 H H 0 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 0 1 1 0.090000 0.000000
5 CB CT2 0 0 0 2 1 -0.180000 0.000000
62HB HA 0 0 0 2 1 0.090000 0.000000
73HB HA 0 0 0 2 1 0.090000 0.000000
8 CG CT2 0 0 0 3 1 -0.140000 0.000000
92HG HA 0 0 0 3 1 0.090000 0.000000
103HG HA 0 0 0 3 1 0.090000 0.000000
11 SD S 0 0 0 3 1 -0.090000 0.000000
12 CE CT3 0 0 0 3 1 -0.220000 0.000000
132HE HA 0 0 0 3 1 0.090000 0.000000
143HE HA 0 0 0 3 1 0.090000 0.000000
154HE HA 0 0 0 3 1 0.090000 0.000000
16 C CC 0 0 0 3 1 0.340000 0.000000
17 O OC 0 0 0 3 1 -0.670000 0.000000
18 OXT OC 0 0 0 3 1 -0.670000 0.000000
1 2
1 3
3 4

41
src/data/charmm_s/MET_N.frg
View file

@ -1,24 +1,25 @@
$MET_N
19
1 N NH3 0 0 1 1 -0.300000 0.000000
22H HC 0 0 1 1 0.330000 0.000000
33H HC 0 0 1 1 0.330000 0.000000
44H HC 0 0 1 1 0.330000 0.000000
5 CA CT1 0 0 1 1 0.210000 0.000000
6 HA HB 0 0 1 1 0.100000 0.000000
7 CB CT2 0 0 2 1 -0.180000 0.000000
82HB HA 0 0 2 1 0.090000 0.000000
93HB HA 0 0 2 1 0.090000 0.000000
10 CG CT2 0 0 3 1 -0.140000 0.000000
112HG HA 0 0 3 1 0.090000 0.000000
123HG HA 0 0 3 1 0.090000 0.000000
13 SD S 0 0 3 1 -0.090000 0.000000
14 CE CT3 0 0 3 1 -0.220000 0.000000
152HE HA 0 0 3 1 0.090000 0.000000
163HE HA 0 0 3 1 0.090000 0.000000
174HE HA 0 0 3 1 0.090000 0.000000
18 C C 2 1 4 1 0.510000 0.000000
19 O O 0 0 4 1 -0.510000 0.000000
19 1 1 0
MET_N
1 N NH3 0 0 0 1 1 -0.300000 0.000000
22H HC 0 0 0 1 1 0.330000 0.000000
33H HC 0 0 0 1 1 0.330000 0.000000
44H HC 0 0 0 1 1 0.330000 0.000000
5 CA CT1 0 0 0 1 1 0.210000 0.000000
6 HA HB 0 0 0 1 1 0.100000 0.000000
7 CB CT2 0 0 0 2 1 -0.180000 0.000000
82HB HA 0 0 0 2 1 0.090000 0.000000
93HB HA 0 0 0 2 1 0.090000 0.000000
10 CG CT2 0 0 0 3 1 -0.140000 0.000000
112HG HA 0 0 0 3 1 0.090000 0.000000
123HG HA 0 0 0 3 1 0.090000 0.000000
13 SD S 0 0 0 3 1 -0.090000 0.000000
14 CE CT3 0 0 0 3 1 -0.220000 0.000000
152HE HA 0 0 0 3 1 0.090000 0.000000
163HE HA 0 0 0 3 1 0.090000 0.000000
174HE HA 0 0 0 3 1 0.090000 0.000000
18 C C 2 1 0 4 1 0.510000 0.000000
19 O O 0 0 0 4 1 -0.510000 0.000000
1 2
1 3
1 4

7
src/data/charmm_s/O2.frg
View file

@ -1,5 +1,6 @@
$O2
2
1 O1 OM 0 0 1 1 0.020000 0.000000
2 O2 OM 0 0 1 1 -0.020000 0.000000
2 1 1 0
O2
1 O1 OM 0 0 0 1 1 0.020000 0.000000
2 O2 OM 0 0 0 1 1 -0.020000 0.000000
1 2

43
src/data/charmm_s/PHE.frg
View file

@ -1,25 +1,26 @@
$PHE
20
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 1 1 0.090000 0.000000
5 CB CT2 0 0 2 1 -0.180000 0.000000
62HB HA 0 0 2 1 0.090000 0.000000
73HB HA 0 0 2 1 0.090000 0.000000
8 CG CA 0 0 3 1 0.000000 0.000000
9 CD1 CA 0 0 4 1 -0.110000 0.000000
10 HD1 HP 0 0 4 1 0.110000 0.000000
11 CD2 CA 0 0 5 1 -0.110000 0.000000
12 HD2 HP 0 0 5 1 0.110000 0.000000
13 CE1 CA 0 0 6 1 -0.110000 0.000000
14 HE1 HP 0 0 6 1 0.110000 0.000000
15 CE2 CA 0 0 7 1 -0.110000 0.000000
16 HE2 HP 0 0 7 1 0.110000 0.000000
17 CZ CA 0 0 8 1 -0.110000 0.000000
18 HZ HP 0 0 8 1 0.110000 0.000000
19 C C 2 1 9 1 0.510000 0.000000
20 O O 0 0 9 1 -0.510000 0.000000
20 1 1 0
PHE
1 N NH1 1 1 0 1 1 -0.470000 0.000000
2 H H 0 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 0 1 1 0.090000 0.000000
5 CB CT2 0 0 0 2 1 -0.180000 0.000000
62HB HA 0 0 0 2 1 0.090000 0.000000
73HB HA 0 0 0 2 1 0.090000 0.000000
8 CG CA 0 0 0 3 1 0.000000 0.000000
9 CD1 CA 0 0 0 4 1 -0.110000 0.000000
10 HD1 HP 0 0 0 4 1 0.110000 0.000000
11 CD2 CA 0 0 0 5 1 -0.110000 0.000000
12 HD2 HP 0 0 0 5 1 0.110000 0.000000
13 CE1 CA 0 0 0 6 1 -0.110000 0.000000
14 HE1 HP 0 0 0 6 1 0.110000 0.000000
15 CE2 CA 0 0 0 7 1 -0.110000 0.000000
16 HE2 HP 0 0 0 7 1 0.110000 0.000000
17 CZ CA 0 0 0 8 1 -0.110000 0.000000
18 HZ HP 0 0 0 8 1 0.110000 0.000000
19 C C 2 1 0 9 1 0.510000 0.000000
20 O O 0 0 0 9 1 -0.510000 0.000000
1 2
1 3
3 4

45
src/data/charmm_s/PHE_C.frg
View file

@ -1,26 +1,27 @@
$PHE_C
21
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 1 1 0.090000 0.000000
5 CB CT2 0 0 2 1 -0.180000 0.000000
62HB HA 0 0 2 1 0.090000 0.000000
73HB HA 0 0 2 1 0.090000 0.000000
8 CG CA 0 0 3 1 0.000000 0.000000
9 CD1 CA 0 0 4 1 -0.110000 0.000000
10 HD1 HP 0 0 4 1 0.110000 0.000000
11 CD2 CA 0 0 5 1 -0.110000 0.000000
12 HD2 HP 0 0 5 1 0.110000 0.000000
13 CE1 CA 0 0 6 1 -0.110000 0.000000
14 HE1 HP 0 0 6 1 0.110000 0.000000
15 CE2 CA 0 0 7 1 -0.110000 0.000000
16 HE2 HP 0 0 7 1 0.110000 0.000000
17 CZ CA 0 0 8 1 -0.110000 0.000000
18 HZ HP 0 0 8 1 0.110000 0.000000
19 C CC 0 0 3 1 0.340000 0.000000
20 O OC 0 0 3 1 -0.670000 0.000000
21 OXT OC 0 0 3 1 -0.670000 0.000000
21 1 1 0
PHE_C
1 N NH1 1 1 0 1 1 -0.470000 0.000000
2 H H 0 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 0 1 1 0.090000 0.000000
5 CB CT2 0 0 0 2 1 -0.180000 0.000000
62HB HA 0 0 0 2 1 0.090000 0.000000
73HB HA 0 0 0 2 1 0.090000 0.000000
8 CG CA 0 0 0 3 1 0.000000 0.000000
9 CD1 CA 0 0 0 4 1 -0.110000 0.000000
10 HD1 HP 0 0 0 4 1 0.110000 0.000000
11 CD2 CA 0 0 0 5 1 -0.110000 0.000000
12 HD2 HP 0 0 0 5 1 0.110000 0.000000
13 CE1 CA 0 0 0 6 1 -0.110000 0.000000
14 HE1 HP 0 0 0 6 1 0.110000 0.000000
15 CE2 CA 0 0 0 7 1 -0.110000 0.000000
16 HE2 HP 0 0 0 7 1 0.110000 0.000000
17 CZ CA 0 0 0 8 1 -0.110000 0.000000
18 HZ HP 0 0 0 8 1 0.110000 0.000000
19 C CC 0 0 0 3 1 0.340000 0.000000
20 O OC 0 0 0 3 1 -0.670000 0.000000
21 OXT OC 0 0 0 3 1 -0.670000 0.000000
1 2
1 3
3 4

47
src/data/charmm_s/PHE_N.frg
View file

@ -1,27 +1,28 @@
$PHE_N
22
1 N NH3 0 0 1 1 -0.300000 0.000000
22H HC 0 0 1 1 0.330000 0.000000
33H HC 0 0 1 1 0.330000 0.000000
44H HC 0 0 1 1 0.330000 0.000000
5 CA CT1 0 0 1 1 0.210000 0.000000
6 HA HB 0 0 1 1 0.100000 0.000000
7 CB CT2 0 0 2 1 -0.180000 0.000000
82HB HA 0 0 2 1 0.090000 0.000000
93HB HA 0 0 2 1 0.090000 0.000000
10 CG CA 0 0 3 1 0.000000 0.000000
11 CD1 CA 0 0 4 1 -0.110000 0.000000
12 HD1 HP 0 0 4 1 0.110000 0.000000
13 CD2 CA 0 0 5 1 -0.110000 0.000000
14 HD2 HP 0 0 5 1 0.110000 0.000000
15 CE1 CA 0 0 6 1 -0.110000 0.000000
16 HE1 HP 0 0 6 1 0.110000 0.000000
17 CE2 CA 0 0 7 1 -0.110000 0.000000
18 HE2 HP 0 0 7 1 0.110000 0.000000
19 CZ CA 0 0 8 1 -0.110000 0.000000
20 HZ HP 0 0 8 1 0.110000 0.000000
21 C C 2 1 9 1 0.510000 0.000000
22 O O 0 0 9 1 -0.510000 0.000000
22 1 1 0
PHE_N
1 N NH3 0 0 0 1 1 -0.300000 0.000000
22H HC 0 0 0 1 1 0.330000 0.000000
33H HC 0 0 0 1 1 0.330000 0.000000
44H HC 0 0 0 1 1 0.330000 0.000000
5 CA CT1 0 0 0 1 1 0.210000 0.000000
6 HA HB 0 0 0 1 1 0.100000 0.000000
7 CB CT2 0 0 0 2 1 -0.180000 0.000000
82HB HA 0 0 0 2 1 0.090000 0.000000
93HB HA 0 0 0 2 1 0.090000 0.000000
10 CG CA 0 0 0 3 1 0.000000 0.000000
11 CD1 CA 0 0 0 4 1 -0.110000 0.000000
12 HD1 HP 0 0 0 4 1 0.110000 0.000000
13 CD2 CA 0 0 0 5 1 -0.110000 0.000000
14 HD2 HP 0 0 0 5 1 0.110000 0.000000
15 CE1 CA 0 0 0 6 1 -0.110000 0.000000
16 HE1 HP 0 0 0 6 1 0.110000 0.000000
17 CE2 CA 0 0 0 7 1 -0.110000 0.000000
18 HE2 HP 0 0 0 7 1 0.110000 0.000000
19 CZ CA 0 0 0 8 1 -0.110000 0.000000
20 HZ HP 0 0 0 8 1 0.110000 0.000000
21 C C 2 1 0 9 1 0.510000 0.000000
22 O O 0 0 0 9 1 -0.510000 0.000000
1 2
1 3
1 4

31
src/data/charmm_s/PRO.frg
View file

@ -1,19 +1,20 @@
$PRO
14
1 N N 1 1 1 1 -0.290000 0.000000
2 CA CP1 0 0 1 1 0.020000 0.000000
3 HA HB 0 0 1 1 0.090000 0.000000
4 CD CP3 0 0 1 1 0.000000 0.000000
52HD HA 0 0 1 1 0.090000 0.000000
63HD HA 0 0 1 1 0.090000 0.000000
7 CB CP2 0 0 2 1 -0.180000 0.000000
82HB HA 0 0 2 1 0.090000 0.000000
93HB HA 0 0 2 1 0.090000 0.000000
10 CG CP2 0 0 3 1 -0.180000 0.000000
112HG HA 0 0 3 1 0.090000 0.000000
123HG HA 0 0 3 1 0.090000 0.000000
13 C C 2 1 4 1 0.510000 0.000000
14 O O 0 0 4 1 -0.510000 0.000000
14 1 1 0
PRO
1 N N 1 1 0 1 1 -0.290000 0.000000
2 CA CP1 0 0 0 1 1 0.020000 0.000000
3 HA HB 0 0 0 1 1 0.090000 0.000000
4 CD CP3 0 0 0 1 1 0.000000 0.000000
52HD HA 0 0 0 1 1 0.090000 0.000000
63HD HA 0 0 0 1 1 0.090000 0.000000
7 CB CP2 0 0 0 2 1 -0.180000 0.000000
82HB HA 0 0 0 2 1 0.090000 0.000000
93HB HA 0 0 0 2 1 0.090000 0.000000
10 CG CP2 0 0 0 3 1 -0.180000 0.000000
112HG HA 0 0 0 3 1 0.090000 0.000000
123HG HA 0 0 0 3 1 0.090000 0.000000
13 C C 2 1 0 4 1 0.510000 0.000000
14 O O 0 0 0 4 1 -0.510000 0.000000
1 2
1 4
2 3

33
src/data/charmm_s/PRO_C.frg
View file

@ -1,20 +1,21 @@
$PRO_C
15
1 N N 1 1 1 1 -0.290000 0.000000
2 CA CP1 0 0 1 1 0.020000 0.000000
3 HA HB 0 0 1 1 0.090000 0.000000
4 CD CP3 0 0 1 1 0.000000 0.000000
52HD HA 0 0 1 1 0.090000 0.000000
63HD HA 0 0 1 1 0.090000 0.000000
7 CB CP2 0 0 2 1 -0.180000 0.000000
82HB HA 0 0 2 1 0.090000 0.000000
93HB HA 0 0 2 1 0.090000 0.000000
10 CG CP2 0 0 3 1 -0.180000 0.000000
112HG HA 0 0 3 1 0.090000 0.000000
123HG HA 0 0 3 1 0.090000 0.000000
13 C CC 0 0 3 1 0.340000 0.000000
14 O OC 0 0 3 1 -0.670000 0.000000
15 OXT OC 0 0 3 1 -0.670000 0.000000
15 1 1 0
PRO_C
1 N N 1 1 0 1 1 -0.290000 0.000000
2 CA CP1 0 0 0 1 1 0.020000 0.000000
3 HA HB 0 0 0 1 1 0.090000 0.000000
4 CD CP3 0 0 0 1 1 0.000000 0.000000
52HD HA 0 0 0 1 1 0.090000 0.000000
63HD HA 0 0 0 1 1 0.090000 0.000000
7 CB CP2 0 0 0 2 1 -0.180000 0.000000
82HB HA 0 0 0 2 1 0.090000 0.000000
93HB HA 0 0 0 2 1 0.090000 0.000000
10 CG CP2 0 0 0 3 1 -0.180000 0.000000
112HG HA 0 0 0 3 1 0.090000 0.000000
123HG HA 0 0 0 3 1 0.090000 0.000000
13 C CC 0 0 0 3 1 0.340000 0.000000
14 O OC 0 0 0 3 1 -0.670000 0.000000
15 OXT OC 0 0 0 3 1 -0.670000 0.000000
1 2
1 4
2 3

35
src/data/charmm_s/PRO_N.frg
View file

@ -1,21 +1,22 @@
$PRO_N
16
1 N N 0 0 1 1 -0.070000 0.000000
22HN HC 0 0 1 1 0.240000 0.000000
33HN HC 0 0 1 1 0.240000 0.000000
4 CA CP1 0 0 1 1 0.160000 0.000000
5 HA HB 0 0 1 1 0.090000 0.000000
6 CD CP3 0 0 1 1 0.160000 0.000000
72HD HA 0 0 1 1 0.090000 0.000000
83HD HA 0 0 1 1 0.090000 0.000000
9 CB CP2 0 0 2 1 -0.180000 0.000000
102HB HA 0 0 2 1 0.090000 0.000000
113HB HA 0 0 2 1 0.090000 0.000000
12 CG CP2 0 0 3 1 -0.180000 0.000000
132HG HA 0 0 3 1 0.090000 0.000000
143HG HA 0 0 3 1 0.090000 0.000000
15 C C 2 1 4 1 0.510000 0.000000
16 O O 0 0 4 1 -0.510000 0.000000
16 1 1 0
PRO_N
1 N N 0 0 0 1 1 -0.070000 0.000000
22HN HC 0 0 0 1 1 0.240000 0.000000
33HN HC 0 0 0 1 1 0.240000 0.000000
4 CA CP1 0 0 0 1 1 0.160000 0.000000
5 HA HB 0 0 0 1 1 0.090000 0.000000
6 CD CP3 0 0 0 1 1 0.160000 0.000000
72HD HA 0 0 0 1 1 0.090000 0.000000
83HD HA 0 0 0 1 1 0.090000 0.000000
9 CB CP2 0 0 0 2 1 -0.180000 0.000000
102HB HA 0 0 0 2 1 0.090000 0.000000
113HB HA 0 0 0 2 1 0.090000 0.000000
12 CG CP2 0 0 0 3 1 -0.180000 0.000000
132HG HA 0 0 0 3 1 0.090000 0.000000
143HG HA 0 0 0 3 1 0.090000 0.000000
15 C C 2 1 0 4 1 0.510000 0.000000
16 O O 0 0 0 4 1 -0.510000 0.000000
1 2
1 3
1 4

25
src/data/charmm_s/SER.frg
View file

@ -1,16 +1,17 @@
$SER
11
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 1 1 0.090000 0.000000
5 CB CT2 0 0 2 1 0.050000 0.000000
62HB HA 0 0 2 1 0.090000 0.000000
73HB HA 0 0 2 1 0.090000 0.000000
8 OG OH1 0 0 2 1 -0.660000 0.000000
9 HG H 0 0 2 1 0.430000 0.000000
10 C C 2 1 3 1 0.510000 0.000000
11 O O 0 0 3 1 -0.510000 0.000000
11 1 1 0
SER
1 N NH1 1 1 0 1 1 -0.470000 0.000000
2 H H 0 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 0 1 1 0.090000 0.000000
5 CB CT2 0 0 0 2 1 0.050000 0.000000
62HB HA 0 0 0 2 1 0.090000 0.000000
73HB HA 0 0 0 2 1 0.090000 0.000000
8 OG OH1 0 0 0 2 1 -0.660000 0.000000
9 HG H 0 0 0 2 1 0.430000 0.000000
10 C C 2 1 0 3 1 0.510000 0.000000
11 O O 0 0 0 3 1 -0.510000 0.000000
1 2
1 3
3 4

29
src/data/charmm_s/SER_C.frg
View file

@ -1,17 +1,18 @@
$SER_C
12
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 1 1 0.090000 0.000000
5 CB CT2 0 0 2 1 0.050000 0.000000
62HB HA 0 0 2 1 0.090000 0.000000
73HB HA 0 0 2 1 0.090000 0.000000
8 OG OH1 0 0 2 1 -0.660000 0.000000
9 HG H 0 0 2 1 0.430000 0.000000
10 C CC 0 0 3 1 0.340000 0.000000
11 O OC 0 0 3 1 -0.670000 0.000000
12 OXT OC 0 0 3 1 -0.670000 0.000000
12 1 1 0
SER_C
1 N NH1 1 1 0 1 1 -0.470000 0.000000
2 H H 0 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 0 1 1 0.090000 0.000000
5 CB CT2 0 0 0 2 1 0.050000 0.000000
62HB HA 0 0 0 2 1 0.090000 0.000000
73HB HA 0 0 0 2 1 0.090000 0.000000
8 OG OH1 0 0 0 2 1 -0.660000 0.000000
9 HG H 0 0 0 2 1 0.430000 0.000000
10 C CC 0 0 0 3 1 0.340000 0.000000
11 O OC 0 0 0 3 1 -0.670000 0.000000
12 OXT OC 0 0 0 3 1 -0.670000 0.000000
1 2
1 3
3 4
@ -22,4 +23,4 @@ $SER_C
5 8
8 9
10 11
10 12
10 12

29
src/data/charmm_s/SER_N.frg
View file

@ -1,18 +1,19 @@
$SER_N
13
1 N NH3 0 0 1 1 -0.300000 0.000000
22H HC 0 0 1 1 0.330000 0.000000
33H HC 0 0 1 1 0.330000 0.000000
44H HC 0 0 1 1 0.330000 0.000000
5 CA CT1 0 0 1 1 0.210000 0.000000
6 HA HB 0 0 1 1 0.100000 0.000000
7 CB CT2 0 0 2 1 0.050000 0.000000
82HB HA 0 0 2 1 0.090000 0.000000
93HB HA 0 0 2 1 0.090000 0.000000
10 OG OH1 0 0 2 1 -0.660000 0.000000
11 HG H 0 0 2 1 0.430000 0.000000
12 C C 2 1 3 1 0.510000 0.000000
13 O O 0 0 3 1 -0.510000 0.000000
13 1 1 0
SER_N
1 N NH3 0 0 0 1 1 -0.300000 0.000000
22H HC 0 0 0 1 1 0.330000 0.000000
33H HC 0 0 0 1 1 0.330000 0.000000
44H HC 0 0 0 1 1 0.330000 0.000000
5 CA CT1 0 0 0 1 1 0.210000 0.000000
6 HA HB 0 0 0 1 1 0.100000 0.000000
7 CB CT2 0 0 0 2 1 0.050000 0.000000
82HB HA 0 0 0 2 1 0.090000 0.000000
93HB HA 0 0 0 2 1 0.090000 0.000000
10 OG OH1 0 0 0 2 1 -0.660000 0.000000
11 HG H 0 0 0 2 1 0.430000 0.000000
12 C C 2 1 0 3 1 0.510000 0.000000
13 O O 0 0 0 3 1 -0.510000 0.000000
1 2
1 3
1 4

31
src/data/charmm_s/THR.frg
View file

@ -1,19 +1,20 @@
$THR
14
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 1 1 0.090000 0.000000
5 CB CT1 0 0 2 1 0.140000 0.000000
6 HB HA 0 0 2 1 0.090000 0.000000
7 OG1 OH1 0 0 2 1 -0.660000 0.000000
8 HG1 H 0 0 2 1 0.430000 0.000000
9 CG2 CT3 0 0 3 1 -0.270000 0.000000
102HG2 HA 0 0 3 1 0.090000 0.000000
113HG2 HA 0 0 3 1 0.090000 0.000000
124HG2 HA 0 0 3 1 0.090000 0.000000
13 C C 2 1 4 1 0.510000 0.000000
14 O O 0 0 4 1 -0.510000 0.000000
14 1 1 0
THR
1 N NH1 1 1 0 1 1 -0.470000 0.000000
2 H H 0 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 0 1 1 0.090000 0.000000
5 CB CT1 0 0 0 2 1 0.140000 0.000000
6 HB HA 0 0 0 2 1 0.090000 0.000000
7 OG1 OH1 0 0 0 2 1 -0.660000 0.000000
8 HG1 H 0 0 0 2 1 0.430000 0.000000
9 CG2 CT3 0 0 0 3 1 -0.270000 0.000000
102HG2 HA 0 0 0 3 1 0.090000 0.000000
113HG2 HA 0 0 0 3 1 0.090000 0.000000
124HG2 HA 0 0 0 3 1 0.090000 0.000000
13 C C 2 1 0 4 1 0.510000 0.000000
14 O O 0 0 0 4 1 -0.510000 0.000000
1 2
1 3
3 4

33
src/data/charmm_s/THR_C.frg
View file

@ -1,20 +1,21 @@
$THR_C
15
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 1 1 0.090000 0.000000
5 CB CT1 0 0 2 1 0.140000 0.000000
6 HB HA 0 0 2 1 0.090000 0.000000
7 OG1 OH1 0 0 2 1 -0.660000 0.000000
8 HG1 H 0 0 2 1 0.430000 0.000000
9 CG2 CT3 0 0 3 1 -0.270000 0.000000
102HG2 HA 0 0 3 1 0.090000 0.000000
113HG2 HA 0 0 3 1 0.090000 0.000000
124HG2 HA 0 0 3 1 0.090000 0.000000
13 C CC 0 0 3 1 0.340000 0.000000
14 O OC 0 0 3 1 -0.670000 0.000000
15 OXT OC 0 0 3 1 -0.670000 0.000000
15 1 1 0
THR_C
1 N NH1 1 1 0 1 1 -0.470000 0.000000
2 H H 0 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 0 1 1 0.090000 0.000000
5 CB CT1 0 0 0 2 1 0.140000 0.000000
6 HB HA 0 0 0 2 1 0.090000 0.000000
7 OG1 OH1 0 0 0 2 1 -0.660000 0.000000
8 HG1 H 0 0 0 2 1 0.430000 0.000000
9 CG2 CT3 0 0 0 3 1 -0.270000 0.000000
102HG2 HA 0 0 0 3 1 0.090000 0.000000
113HG2 HA 0 0 0 3 1 0.090000 0.000000
124HG2 HA 0 0 0 3 1 0.090000 0.000000
13 C CC 0 0 0 3 1 0.340000 0.000000
14 O OC 0 0 0 3 1 -0.670000 0.000000
15 OXT OC 0 0 0 3 1 -0.670000 0.000000
1 2
1 3
3 4

35
src/data/charmm_s/THR_N.frg
View file

@ -1,21 +1,22 @@
$THR_N
16
1 N NH3 0 0 1 1 -0.300000 0.000000
22H HC 0 0 1 1 0.330000 0.000000
33H HC 0 0 1 1 0.330000 0.000000
44H HC 0 0 1 1 0.330000 0.000000
5 CA CT1 0 0 1 1 0.210000 0.000000
6 HA HB 0 0 1 1 0.100000 0.000000
7 CB CT1 0 0 2 1 0.140000 0.000000
8 HB HA 0 0 2 1 0.090000 0.000000
9 OG1 OH1 0 0 2 1 -0.660000 0.000000
10 HG1 H 0 0 2 1 0.430000 0.000000
11 CG2 CT3 0 0 3 1 -0.270000 0.000000
122HG2 HA 0 0 3 1 0.090000 0.000000
133HG2 HA 0 0 3 1 0.090000 0.000000
144HG2 HA 0 0 3 1 0.090000 0.000000
15 C C 2 1 4 1 0.510000 0.000000
16 O O 0 0 4 1 -0.510000 0.000000
16 1 1 0
THR_N
1 N NH3 0 0 0 1 1 -0.300000 0.000000
22H HC 0 0 0 1 1 0.330000 0.000000
33H HC 0 0 0 1 1 0.330000 0.000000
44H HC 0 0 0 1 1 0.330000 0.000000
5 CA CT1 0 0 0 1 1 0.210000 0.000000
6 HA HB 0 0 0 1 1 0.100000 0.000000
7 CB CT1 0 0 0 2 1 0.140000 0.000000
8 HB HA 0 0 0 2 1 0.090000 0.000000
9 OG1 OH1 0 0 0 2 1 -0.660000 0.000000
10 HG1 H 0 0 0 2 1 0.430000 0.000000
11 CG2 CT3 0 0 0 3 1 -0.270000 0.000000
122HG2 HA 0 0 0 3 1 0.090000 0.000000
133HG2 HA 0 0 0 3 1 0.090000 0.000000
144HG2 HA 0 0 0 3 1 0.090000 0.000000
15 C C 2 1 0 4 1 0.510000 0.000000
16 O O 0 0 0 4 1 -0.510000 0.000000
1 2
1 3
1 4

9
src/data/charmm_s/TIP3.frg
View file

@ -1,8 +1,9 @@
$TIP3
3
1 OH2 OT 0 0 1 1 -0.830000 0.000000
2 H1 HT 0 0 1 1 0.410000 0.000000
3 H2 HT 0 0 1 1 0.410000 0.000000
3 1 1 0
TIP3
1 OH2 OT 0 0 0 1 1 -0.830000 0.000000
2 H1 HT 0 0 0 1 1 0.410000 0.000000
3 H2 HT 0 0 0 1 1 0.410000 0.000000
1 2
1 3
2 3

9
src/data/charmm_s/TP3M.frg
View file

@ -1,7 +1,8 @@
$TP3M
3
1 OH2 OT 0 0 1 1 -0.830000 0.000000
2 H1 HT 0 0 1 1 0.410000 0.000000
3 H2 HT 0 0 1 1 0.410000 0.000000
3 1 1 0
TP3M
1 OH2 OT 0 0 0 1 1 -0.830000 0.000000
2 H1 HT 0 0 0 1 1 0.410000 0.000000
3 H2 HT 0 0 0 1 1 0.410000 0.000000
1 2
1 3

51
src/data/charmm_s/TRP.frg
View file

@ -1,29 +1,30 @@
$TRP
24
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 1 1 0.090000 0.000000
5 CB CT2 0 0 2 1 -0.180000 0.000000
62HB HA 0 0 2 1 0.090000 0.000000
73HB HA 0 0 2 1 0.090000 0.000000
8 CG CY 0 0 3 1 -0.030000 0.000000
9 CD2 CPT 0 0 3 1 -0.020000 0.000000
10 CD1 CA 0 0 3 1 0.030000 0.000000
11 HD1 HP 0 0 3 1 0.110000 0.000000
12 NE1 NY 0 0 3 1 -0.610000 0.000000
13 HE1 H 0 0 3 1 0.380000 0.000000
14 CE2 CPT 0 0 3 1 0.130000 0.000000
15 CE3 CA 0 0 4 1 -0.110000 0.000000
16 HE3 HP 0 0 4 1 0.110000 0.000000
17 CZ2 CA 0 0 5 1 -0.110000 0.000000
18 HZ2 HP 0 0 5 1 0.110000 0.000000
19 CZ3 CA 0 0 6 1 -0.110000 0.000000
20 HZ3 HP 0 0 6 1 0.110000 0.000000
21 CH2 CA 0 0 7 1 -0.110000 0.000000
22 HH2 HP 0 0 7 1 0.110000 0.000000
23 C C 2 1 8 1 0.510000 0.000000
24 O O 0 0 8 1 -0.510000 0.000000
24 1 1 0
TRP
1 N NH1 1 1 0 1 1 -0.470000 0.000000
2 H H 0 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 0 1 1 0.090000 0.000000
5 CB CT2 0 0 0 2 1 -0.180000 0.000000
62HB HA 0 0 0 2 1 0.090000 0.000000
73HB HA 0 0 0 2 1 0.090000 0.000000
8 CG CY 0 0 0 3 1 -0.030000 0.000000
9 CD2 CPT 0 0 0 3 1 -0.020000 0.000000
10 CD1 CA 0 0 0 3 1 0.030000 0.000000
11 HD1 HP 0 0 0 3 1 0.110000 0.000000
12 NE1 NY 0 0 0 3 1 -0.610000 0.000000
13 HE1 H 0 0 0 3 1 0.380000 0.000000
14 CE2 CPT 0 0 0 3 1 0.130000 0.000000
15 CE3 CA 0 0 0 4 1 -0.110000 0.000000
16 HE3 HP 0 0 0 4 1 0.110000 0.000000
17 CZ2 CA 0 0 0 5 1 -0.110000 0.000000
18 HZ2 HP 0 0 0 5 1 0.110000 0.000000
19 CZ3 CA 0 0 0 6 1 -0.110000 0.000000
20 HZ3 HP 0 0 0 6 1 0.110000 0.000000
21 CH2 CA 0 0 0 7 1 -0.110000 0.000000
22 HH2 HP 0 0 0 7 1 0.110000 0.000000
23 C C 2 1 0 8 1 0.510000 0.000000
24 O O 0 0 0 8 1 -0.510000 0.000000
1 2
1 3
3 4

53
src/data/charmm_s/TRP_C.frg
View file

@ -1,30 +1,31 @@
$TRP_C
25
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 1 1 0.090000 0.000000
5 CB CT2 0 0 2 1 -0.180000 0.000000
62HB HA 0 0 2 1 0.090000 0.000000
73HB HA 0 0 2 1 0.090000 0.000000
8 CG CY 0 0 3 1 -0.030000 0.000000
9 CD2 CPT 0 0 3 1 -0.020000 0.000000
10 CD1 CA 0 0 3 1 0.030000 0.000000
11 HD1 HP 0 0 3 1 0.110000 0.000000
12 NE1 NY 0 0 3 1 -0.610000 0.000000
13 HE1 H 0 0 3 1 0.380000 0.000000
14 CE2 CPT 0 0 3 1 0.130000 0.000000
15 CE3 CA 0 0 4 1 -0.110000 0.000000
16 HE3 HP 0 0 4 1 0.110000 0.000000
17 CZ2 CA 0 0 5 1 -0.110000 0.000000
18 HZ2 HP 0 0 5 1 0.110000 0.000000
19 CZ3 CA 0 0 6 1 -0.110000 0.000000
20 HZ3 HP 0 0 6 1 0.110000 0.000000
21 CH2 CA 0 0 7 1 -0.110000 0.000000
22 HH2 HP 0 0 7 1 0.110000 0.000000
23 C CC 0 0 3 1 0.340000 0.000000
24 O OC 0 0 3 1 -0.670000 0.000000
25 OXT OC 0 0 3 1 -0.670000 0.000000
25 1 1 0
TRP_C
1 N NH1 1 1 0 1 1 -0.470000 0.000000
2 H H 0 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 0 1 1 0.090000 0.000000
5 CB CT2 0 0 0 2 1 -0.180000 0.000000
62HB HA 0 0 0 2 1 0.090000 0.000000
73HB HA 0 0 0 2 1 0.090000 0.000000
8 CG CY 0 0 0 3 1 -0.030000 0.000000
9 CD2 CPT 0 0 0 3 1 -0.020000 0.000000
10 CD1 CA 0 0 0 3 1 0.030000 0.000000
11 HD1 HP 0 0 0 3 1 0.110000 0.000000
12 NE1 NY 0 0 0 3 1 -0.610000 0.000000
13 HE1 H 0 0 0 3 1 0.380000 0.000000
14 CE2 CPT 0 0 0 3 1 0.130000 0.000000
15 CE3 CA 0 0 0 4 1 -0.110000 0.000000
16 HE3 HP 0 0 0 4 1 0.110000 0.000000
17 CZ2 CA 0 0 0 5 1 -0.110000 0.000000
18 HZ2 HP 0 0 0 5 1 0.110000 0.000000
19 CZ3 CA 0 0 0 6 1 -0.110000 0.000000
20 HZ3 HP 0 0 0 6 1 0.110000 0.000000
21 CH2 CA 0 0 0 7 1 -0.110000 0.000000
22 HH2 HP 0 0 0 7 1 0.110000 0.000000
23 C CC 0 0 0 3 1 0.340000 0.000000
24 O OC 0 0 0 3 1 -0.670000 0.000000
25 OXT OC 0 0 0 3 1 -0.670000 0.000000
1 2
1 3
3 4

55
src/data/charmm_s/TRP_N.frg
View file

@ -1,31 +1,32 @@
$TRP_N
26
1 N NH3 0 0 1 1 -0.300000 0.000000
22H HC 0 0 1 1 0.330000 0.000000
33H HC 0 0 1 1 0.330000 0.000000
44H HC 0 0 1 1 0.330000 0.000000
5 CA CT1 0 0 1 1 0.210000 0.000000
6 HA HB 0 0 1 1 0.100000 0.000000
7 CB CT2 0 0 2 1 -0.180000 0.000000
82HB HA 0 0 2 1 0.090000 0.000000
93HB HA 0 0 2 1 0.090000 0.000000
10 CG CY 0 0 3 1 -0.030000 0.000000
11 CD2 CPT 0 0 3 1 -0.020000 0.000000
12 CD1 CA 0 0 3 1 0.030000 0.000000
13 HD1 HP 0 0 3 1 0.110000 0.000000
14 NE1 NY 0 0 3 1 -0.610000 0.000000
15 HE1 H 0 0 3 1 0.380000 0.000000
16 CE2 CPT 0 0 3 1 0.130000 0.000000
17 CE3 CA 0 0 4 1 -0.110000 0.000000
18 HE3 HP 0 0 4 1 0.110000 0.000000
19 CZ2 CA 0 0 5 1 -0.110000 0.000000
20 HZ2 HP 0 0 5 1 0.110000 0.000000
21 CZ3 CA 0 0 6 1 -0.110000 0.000000
22 HZ3 HP 0 0 6 1 0.110000 0.000000
23 CH2 CA 0 0 7 1 -0.110000 0.000000
24 HH2 HP 0 0 7 1 0.110000 0.000000
25 C C 2 1 8 1 0.510000 0.000000
26 O O 0 0 8 1 -0.510000 0.000000
26 1 1 0
TRP_N
1 N NH3 0 0 0 1 1 -0.300000 0.000000
22H HC 0 0 0 1 1 0.330000 0.000000
33H HC 0 0 0 1 1 0.330000 0.000000
44H HC 0 0 0 1 1 0.330000 0.000000
5 CA CT1 0 0 0 1 1 0.210000 0.000000
6 HA HB 0 0 0 1 1 0.100000 0.000000
7 CB CT2 0 0 0 2 1 -0.180000 0.000000
82HB HA 0 0 0 2 1 0.090000 0.000000
93HB HA 0 0 0 2 1 0.090000 0.000000
10 CG CY 0 0 0 3 1 -0.030000 0.000000
11 CD2 CPT 0 0 0 3 1 -0.020000 0.000000
12 CD1 CA 0 0 0 3 1 0.030000 0.000000
13 HD1 HP 0 0 0 3 1 0.110000 0.000000
14 NE1 NY 0 0 0 3 1 -0.610000 0.000000
15 HE1 H 0 0 0 3 1 0.380000 0.000000
16 CE2 CPT 0 0 0 3 1 0.130000 0.000000
17 CE3 CA 0 0 0 4 1 -0.110000 0.000000
18 HE3 HP 0 0 0 4 1 0.110000 0.000000
19 CZ2 CA 0 0 0 5 1 -0.110000 0.000000
20 HZ2 HP 0 0 0 5 1 0.110000 0.000000
21 CZ3 CA 0 0 0 6 1 -0.110000 0.000000
22 HZ3 HP 0 0 0 6 1 0.110000 0.000000
23 CH2 CA 0 0 0 7 1 -0.110000 0.000000
24 HH2 HP 0 0 0 7 1 0.110000 0.000000
25 C C 2 1 0 8 1 0.510000 0.000000
26 O O 0 0 0 8 1 -0.510000 0.000000
1 2
1 3
1 4

45
src/data/charmm_s/TYR.frg
View file

@ -1,26 +1,27 @@
$TYR
21
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 1 1 0.090000 0.000000
5 CB CT2 0 0 2 1 -0.180000 0.000000
62HB HA 0 0 2 1 0.090000 0.000000
73HB HA 0 0 2 1 0.090000 0.000000
8 CG CA 0 0 3 1 0.000000 0.000000
9 CD1 CA 0 0 4 1 -0.110000 0.000000
10 HD1 HP 0 0 4 1 0.110000 0.000000
11 CD2 CA 0 0 5 1 -0.110000 0.000000
12 HD2 HP 0 0 5 1 0.110000 0.000000
13 CE1 CA 0 0 6 1 -0.110000 0.000000
14 HE1 HP 0 0 6 1 0.110000 0.000000
15 CE2 CA 0 0 7 1 -0.110000 0.000000
16 HE2 HP 0 0 7 1 0.110000 0.000000
17 CZ CA 0 0 8 1 0.110000 0.000000
18 OH OH1 0 0 8 1 -0.540000 0.000000
19 HH H 0 0 8 1 0.430000 0.000000
20 C C 2 1 9 1 0.510000 0.000000
21 O O 0 0 9 1 -0.510000 0.000000
21 1 1 0
TYR
1 N NH1 1 1 0 1 1 -0.470000 0.000000
2 H H 0 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 0 1 1 0.090000 0.000000
5 CB CT2 0 0 0 2 1 -0.180000 0.000000
62HB HA 0 0 0 2 1 0.090000 0.000000
73HB HA 0 0 0 2 1 0.090000 0.000000
8 CG CA 0 0 0 3 1 0.000000 0.000000
9 CD1 CA 0 0 0 4 1 -0.110000 0.000000
10 HD1 HP 0 0 0 4 1 0.110000 0.000000
11 CD2 CA 0 0 0 5 1 -0.110000 0.000000
12 HD2 HP 0 0 0 5 1 0.110000 0.000000
13 CE1 CA 0 0 0 6 1 -0.110000 0.000000
14 HE1 HP 0 0 0 6 1 0.110000 0.000000
15 CE2 CA 0 0 0 7 1 -0.110000 0.000000
16 HE2 HP 0 0 0 7 1 0.110000 0.000000
17 CZ CA 0 0 0 8 1 0.110000 0.000000
18 OH OH1 0 0 0 8 1 -0.540000 0.000000
19 HH H 0 0 0 8 1 0.430000 0.000000
20 C C 2 1 0 9 1 0.510000 0.000000
21 O O 0 0 0 9 1 -0.510000 0.000000
1 2
1 3
3 4

47
src/data/charmm_s/TYR_C.frg
View file

@ -1,27 +1,28 @@
$TYR_C
22
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 1 1 0.090000 0.000000
5 CB CT2 0 0 2 1 -0.180000 0.000000
62HB HA 0 0 2 1 0.090000 0.000000
73HB HA 0 0 2 1 0.090000 0.000000
8 CG CA 0 0 3 1 0.000000 0.000000
9 CD1 CA 0 0 4 1 -0.110000 0.000000
10 HD1 HP 0 0 4 1 0.110000 0.000000
11 CD2 CA 0 0 5 1 -0.110000 0.000000
12 HD2 HP 0 0 5 1 0.110000 0.000000
13 CE1 CA 0 0 6 1 -0.110000 0.000000
14 HE1 HP 0 0 6 1 0.110000 0.000000
15 CE2 CA 0 0 7 1 -0.110000 0.000000
16 HE2 HP 0 0 7 1 0.110000 0.000000
17 CZ CA 0 0 8 1 0.110000 0.000000
18 OH OH1 0 0 8 1 -0.540000 0.000000
19 HH H 0 0 8 1 0.430000 0.000000
20 C CC 0 0 3 1 0.340000 0.000000
21 O OC 0 0 3 1 -0.670000 0.000000
22 OXT OC 0 0 3 1 -0.670000 0.000000
22 1 1 0
TYR_C
1 N NH1 1 1 0 1 1 -0.470000 0.000000
2 H H 0 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 0 1 1 0.090000 0.000000
5 CB CT2 0 0 0 2 1 -0.180000 0.000000
62HB HA 0 0 0 2 1 0.090000 0.000000
73HB HA 0 0 0 2 1 0.090000 0.000000
8 CG CA 0 0 0 3 1 0.000000 0.000000
9 CD1 CA 0 0 0 4 1 -0.110000 0.000000
10 HD1 HP 0 0 0 4 1 0.110000 0.000000
11 CD2 CA 0 0 0 5 1 -0.110000 0.000000
12 HD2 HP 0 0 0 5 1 0.110000 0.000000
13 CE1 CA 0 0 0 6 1 -0.110000 0.000000
14 HE1 HP 0 0 0 6 1 0.110000 0.000000
15 CE2 CA 0 0 0 7 1 -0.110000 0.000000
16 HE2 HP 0 0 0 7 1 0.110000 0.000000
17 CZ CA 0 0 0 8 1 0.110000 0.000000
18 OH OH1 0 0 0 8 1 -0.540000 0.000000
19 HH H 0 0 0 8 1 0.430000 0.000000
20 C CC 0 0 0 3 1 0.340000 0.000000
21 O OC 0 0 0 3 1 -0.670000 0.000000
22 OXT OC 0 0 0 3 1 -0.670000 0.000000
1 2
1 3
3 4

49
src/data/charmm_s/TYR_N.frg
View file

@ -1,28 +1,29 @@
$TYR_N
23
1 N NH3 0 0 1 1 -0.300000 0.000000
22H HC 0 0 1 1 0.330000 0.000000
33H HC 0 0 1 1 0.330000 0.000000
44H HC 0 0 1 1 0.330000 0.000000
5 CA CT1 0 0 1 1 0.210000 0.000000
6 HA HB 0 0 1 1 0.100000 0.000000
7 CB CT2 0 0 2 1 -0.180000 0.000000
82HB HA 0 0 2 1 0.090000 0.000000
93HB HA 0 0 2 1 0.090000 0.000000
10 CG CA 0 0 3 1 0.000000 0.000000
11 CD1 CA 0 0 4 1 -0.110000 0.000000
12 HD1 HP 0 0 4 1 0.110000 0.000000
13 CD2 CA 0 0 5 1 -0.110000 0.000000
14 HD2 HP 0 0 5 1 0.110000 0.000000
15 CE1 CA 0 0 6 1 -0.110000 0.000000
16 HE1 HP 0 0 6 1 0.110000 0.000000
17 CE2 CA 0 0 7 1 -0.110000 0.000000
18 HE2 HP 0 0 7 1 0.110000 0.000000
19 CZ CA 0 0 8 1 0.110000 0.000000
20 OH OH1 0 0 8 1 -0.540000 0.000000
21 HH H 0 0 8 1 0.430000 0.000000
22 C C 2 1 9 1 0.510000 0.000000
23 O O 0 0 9 1 -0.510000 0.000000
23 1 1 0
TYR_N
1 N NH3 0 0 0 1 1 -0.300000 0.000000
22H HC 0 0 0 1 1 0.330000 0.000000
33H HC 0 0 0 1 1 0.330000 0.000000
44H HC 0 0 0 1 1 0.330000 0.000000
5 CA CT1 0 0 0 1 1 0.210000 0.000000
6 HA HB 0 0 0 1 1 0.100000 0.000000
7 CB CT2 0 0 0 2 1 -0.180000 0.000000
82HB HA 0 0 0 2 1 0.090000 0.000000
93HB HA 0 0 0 2 1 0.090000 0.000000
10 CG CA 0 0 0 3 1 0.000000 0.000000
11 CD1 CA 0 0 0 4 1 -0.110000 0.000000
12 HD1 HP 0 0 0 4 1 0.110000 0.000000
13 CD2 CA 0 0 0 5 1 -0.110000 0.000000
14 HD2 HP 0 0 0 5 1 0.110000 0.000000
15 CE1 CA 0 0 0 6 1 -0.110000 0.000000
16 HE1 HP 0 0 0 6 1 0.110000 0.000000
17 CE2 CA 0 0 0 7 1 -0.110000 0.000000
18 HE2 HP 0 0 0 7 1 0.110000 0.000000
19 CZ CA 0 0 0 8 1 0.110000 0.000000
20 OH OH1 0 0 0 8 1 -0.540000 0.000000
21 HH H 0 0 0 8 1 0.430000 0.000000
22 C C 2 1 0 9 1 0.510000 0.000000
23 O O 0 0 0 9 1 -0.510000 0.000000
1 2
1 3
1 4

35
src/data/charmm_s/VAL.frg
View file

@ -1,21 +1,22 @@
$VAL
16
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 1 1 0.090000 0.000000
5 CB CT1 0 0 2 1 -0.090000 0.000000
6 HB HA 0 0 2 1 0.090000 0.000000
7 CG1 CT3 0 0 3 1 -0.270000 0.000000
82HG1 HA 0 0 3 1 0.090000 0.000000
93HG1 HA 0 0 3 1 0.090000 0.000000
104HG1 HA 0 0 3 1 0.090000 0.000000
11 CG2 CT3 0 0 4 1 -0.270000 0.000000
122HG2 HA 0 0 4 1 0.090000 0.000000
133HG2 HA 0 0 4 1 0.090000 0.000000
144HG2 HA 0 0 4 1 0.090000 0.000000
15 C C 2 1 5 1 0.510000 0.000000
16 O O 0 0 5 1 -0.510000 0.000000
16 1 1 0
VAL
1 N NH1 1 1 0 1 1 -0.470000 0.000000
2 H H 0 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 0 1 1 0.090000 0.000000
5 CB CT1 0 0 0 2 1 -0.090000 0.000000
6 HB HA 0 0 0 2 1 0.090000 0.000000
7 CG1 CT3 0 0 0 3 1 -0.270000 0.000000
82HG1 HA 0 0 0 3 1 0.090000 0.000000
93HG1 HA 0 0 0 3 1 0.090000 0.000000
104HG1 HA 0 0 0 3 1 0.090000 0.000000
11 CG2 CT3 0 0 0 4 1 -0.270000 0.000000
122HG2 HA 0 0 0 4 1 0.090000 0.000000
133HG2 HA 0 0 0 4 1 0.090000 0.000000
144HG2 HA 0 0 0 4 1 0.090000 0.000000
15 C C 2 1 0 5 1 0.510000 0.000000
16 O O 0 0 0 5 1 -0.510000 0.000000
1 2
1 3
3 4

37
src/data/charmm_s/VAL_C.frg
View file

@ -1,22 +1,23 @@
$VAL_C
17
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 1 1 0.090000 0.000000
5 CB CT1 0 0 2 1 -0.090000 0.000000
6 HB HA 0 0 2 1 0.090000 0.000000
7 CG1 CT3 0 0 3 1 -0.270000 0.000000
82HG1 HA 0 0 3 1 0.090000 0.000000
93HG1 HA 0 0 3 1 0.090000 0.000000
104HG1 HA 0 0 3 1 0.090000 0.000000
11 CG2 CT3 0 0 4 1 -0.270000 0.000000
122HG2 HA 0 0 4 1 0.090000 0.000000
133HG2 HA 0 0 4 1 0.090000 0.000000
144HG2 HA 0 0 4 1 0.090000 0.000000
15 C CC 0 0 3 1 0.340000 0.000000
16 O OC 0 0 3 1 -0.670000 0.000000
17 OXT OC 0 0 3 1 -0.670000 0.000000
17 1 1 0
VAL_C
1 N NH1 1 1 0 1 1 -0.470000 0.000000
2 H H 0 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 0 1 1 0.070000 0.000000
4 HA HB 0 0 0 1 1 0.090000 0.000000
5 CB CT1 0 0 0 2 1 -0.090000 0.000000
6 HB HA 0 0 0 2 1 0.090000 0.000000
7 CG1 CT3 0 0 0 3 1 -0.270000 0.000000
82HG1 HA 0 0 0 3 1 0.090000 0.000000
93HG1 HA 0 0 0 3 1 0.090000 0.000000
104HG1 HA 0 0 0 3 1 0.090000 0.000000
11 CG2 CT3 0 0 0 4 1 -0.270000 0.000000
122HG2 HA 0 0 0 4 1 0.090000 0.000000
133HG2 HA 0 0 0 4 1 0.090000 0.000000
144HG2 HA 0 0 0 4 1 0.090000 0.000000
15 C CC 0 0 0 3 1 0.340000 0.000000
16 O OC 0 0 0 3 1 -0.670000 0.000000
17 OXT OC 0 0 0 3 1 -0.670000 0.000000
1 2
1 3
3 4

41
src/data/charmm_s/VAL_N.frg
View file

@ -1,23 +1,24 @@
$VAL
18
1 N NH3 0 0 1 1 -0.300000 0.000000
22H HC 0 0 1 1 0.330000 0.000000
33H HC 0 0 1 1 0.330000 0.000000
44H HC 0 0 1 1 0.330000 0.000000
5 CA CT1 0 0 1 1 0.210000 0.000000
6 HA HB 0 0 1 1 0.100000 0.000000
7 CB CT1 0 0 2 1 -0.090000 0.000000
8 HB HA 0 0 2 1 0.090000 0.000000
9 CG1 CT3 0 0 3 1 -0.270000 0.000000
102HG1 HA 0 0 3 1 0.090000 0.000000
113HG1 HA 0 0 3 1 0.090000 0.000000
124HG1 HA 0 0 3 1 0.090000 0.000000
13 CG2 CT3 0 0 4 1 -0.270000 0.000000
142HG2 HA 0 0 4 1 0.090000 0.000000
153HG2 HA 0 0 4 1 0.090000 0.000000
164HG2 HA 0 0 4 1 0.090000 0.000000
17 C C 2 1 5 1 0.510000 0.000000
18 O O 0 0 5 1 -0.510000 0.000000
$VAL_N
18 1 1 0
VAL_N
1 N NH3 0 0 0 1 1 -0.300000 0.000000
22H HC 0 0 0 1 1 0.330000 0.000000
33H HC 0 0 0 1 1 0.330000 0.000000
44H HC 0 0 0 1 1 0.330000 0.000000
5 CA CT1 0 0 0 1 1 0.210000 0.000000
6 HA HB 0 0 0 1 1 0.100000 0.000000
7 CB CT1 0 0 0 2 1 -0.090000 0.000000
8 HB HA 0 0 0 2 1 0.090000 0.000000
9 CG1 CT3 0 0 0 3 1 -0.270000 0.000000
102HG1 HA 0 0 0 3 1 0.090000 0.000000
113HG1 HA 0 0 0 3 1 0.090000 0.000000
124HG1 HA 0 0 0 3 1 0.090000 0.000000
13 CG2 CT3 0 0 0 4 1 -0.270000 0.000000
142HG2 HA 0 0 0 4 1 0.090000 0.000000
153HG2 HA 0 0 0 4 1 0.090000 0.000000
164HG2 HA 0 0 0 4 1 0.090000 0.000000
17 C C 2 1 0 5 1 0.510000 0.000000
18 O O 0 0 0 5 1 -0.510000 0.000000
1 2
1 3
1 4

5
src/data/charmm_s/ZN2.frg
View file

@ -1,3 +1,4 @@
$ZN2
1
1 ZN ZN 0 0 1 1 2.000000 0.000000
1 1 1 0
ZN2
1 ZN ZN 0 0 0 1 1 2.000000 0.000000