summarylogtreecommitdiffstats
path: root/amber_dat.patch
blob: e4ef9aec4609e52c6ea5a69808a5ac116f7cf1b3 (plain)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
--- AMBER.DAT	2019-04-05 21:38:47.000000000 +0300
+++ AMBER.DAT	2019-04-09 14:03:29.712379551 +0300
@@ -2257,3 +2257,33 @@
 RUN	H3T	0.437600	0.0000	HO
 WAT	HW	0.417000	0.0000	HW
 WAT	OW	-0.834000	1.6612	OW
+NTS N   -0.920500   1.8240  N3
+NTS H1  0.362800    0.6000  H
+NTS H2  0.362800    0.6000  H
+NTS CA  0.029300    1.9080  CT
+NTS HA  0.104200    1.3870  H1
+NTS CB  0.075000    1.9080  CT
+NTS HB2 0.073700    1.3870  H1
+NTS HB3 0.073700    1.3870  H1
+NTS OG  -0.619500   1.7210  OH
+NTS HG  0.414400    0.0000  HO
+NTS C   0.616300    1.9080  C
+NTS O   -0.572200   1.6612  O
+BAS N   -0.937900   1.8240  NT
+BAS H1  0.379400    0.6000  H
+BAS H2  0.379400    0.6000  H
+BAS CA  0.071300    1.9080  CX
+BAS HA  0.137400    1.3870  H1
+BAS CB  0.091800    1.9080  CT
+BAS HB2 0.041800    1.3870  H1
+BAS HB3 0.041800    1.3870  H1
+BAS OG  -0.367800   1.6837  OS
+BAS CD  0.779500    1.9080  C
+BAS CE2 -0.534700   1.9080  CT
+BAS HE2 0.261100    1.3870  H1
+BAS HE3 0.261100    1.3870  H1
+BAS BR  -0.059200   2.22    Br
+BAS OE1 -0.535000   1.6612  O
+BAS C   0.527200    1.9080  C
+BAS O   -0.537200   1.6612  O
+CA  CA  2.0         1.649   Ca2+