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mrdna
Commits
17ffa1ca
Commit
17ffa1ca
authored
Oct 17, 2017
by
cmaffeo2
Browse files
Fixed 5-prime end of atomic DNA
Conflicts: atomicModel.py
parent
13ac2fb3
Changes
42
Hide whitespace changes
Inline
Side-by-side
atomicModel.py
View file @
17ffa1ca
...
...
@@ -1269,10 +1269,13 @@ class atomicModel():
if
np
.
linalg
.
norm
(
nt1
.
position
-
nt2
.
position
)
>
45
:
continue
ai
,
aj
=
[
nt
.
atoms
(
transform
=
False
)
for
nt
in
(
nt1
,
nt2
)]
i
+=
ai
.
index
(
'P'
)
-
1
j
+=
aj
.
index
(
'P'
)
-
1
pushBonds
.
append
(
i
)
pushBonds
.
append
(
j
)
try
:
i
+=
ai
.
index
(
'P'
)
-
1
j
+=
aj
.
index
(
'P'
)
-
1
pushBonds
.
append
(
i
)
pushBonds
.
append
(
j
)
except
:
pass
print
(
"PUSH BONDS:"
,
len
(
pushBonds
)
/
2
)
...
...
resources/A-fwd-5prime.angles.txt
View file @
17ffa1ca
0
3
4 1
0
3 1
0 2 2 0 3 3 4 6 3 4 5 3 4 7 4
7 8
4
7 29
4 7 9 5 4 6 7 29 30 7 29 31 7 29 26
7
9
10 6
4
7 5
4 7 9 10 11 9 10 26 9
10 1
2
8
7 9 9 7 29 10 26 27 10 26 2
9 10 1
2
1
5
10 1
2 21 12 21
13 12
21 2
0 1
2
1
5
1
4
1
2 15 16
11
1
0 1
2
1
2 10 26
13
2
2 1
7
1
3
1
4
1
5
14 1
3 21
1
4
15 16 17 1
8
20 17 1
8
19 18 1
7 22 19
18
20
13
21 2
0 1
8
20 21
15 12
21 22
23 25 22 23 24
2
1
1
3
2
2 14
1
3
2
2 17
22 2
3 13 22
23 24 2
3
2
5
2
6
2
9 30 26 29 31 11 10
2
6
2
7
26 2
8
28 2
6
2
9 10
2
6
2
8
27
2
6
29
8 7 29
30 29 31
0
1 2 1 2
4 1
2
3 1
2 5 2 5 6 2 5 27 2 5 7 3 2 4 5 2
7
2
8
5 2
7 29
5 27 24 5 7 8 4 2 5 3 2 5 7 8 9 7 8 24
7
8
10 6
5 7
7 5
27 8 24 25 8 24 27 8
10 1
3
8
10 1
9 10 1
9
1
1
10 1
9 18 10
13 12
1
0 1
3
1
4 9 8
1
0
1
0 8 24
11
2
0 1
5
1
1 12
13
1
2 1
1
1
9
1
2
1
3
14 1
5 16
1
8
15 16 17 1
6 15
20 17 1
6 18 11
19 18 1
6
18
19
13
1
0 1
9
20 21
23 20
21 22
19 11 20 12 11
2
0
1
5
2
0 21
1
1
2
0 21
22 2
1
23 24 2
7
2
8
2
4
2
7 29 9 8 24 25
2
4
2
6
26 2
4
2
7
8 2
4
2
6
2
5
2
4
27 6
5 27 2
8
2
7 29
resources/A-fwd-5prime.bonds.txt
View file @
17ffa1ca
0 1
0 2 0 3
3
4
4
7 4 5 4 6 7 9 7 29 7
8 9 10 10 1
2
1
0 26
1
0
1
1
1
2
2
1
12 1
5
13 14 1
3
2
1 13 22 14
15 1
5
16 17
22 17
18 18 19
18
20 2
0
21 22 2
3
23 24
23 25
26 2
8
2
6
2
9
2
6
27 29
31 29 30
0 1
1 2 2 5 2
3
2
4
5 7 5 27 5 6 7 8 8 10 8 24
8 9 10
19
10 1
3
1
1 12
1
1
1
9
1
1
2
0
12 1
3
13 14 1
5
2
0
15 1
6
16 17
16
18 18 19 20 2
1
21 22 2
1
23 24 26 2
4
2
7
2
4
2
5
27 29
27 28
resources/A-fwd-5prime.dat
View file @
17ffa1ca
0 P P 1.5 30.9737606048584 -0.35600000619888306 9.218000411987305 1.8480000495910645
1 O1P ON3 -0.7799999713897705 15.99940013885498 -0.3109999895095825 10.48900032043457 2.6050000190734863
2 O2P ON3 -0.7799999713897705 15.99940013885498 -1.3339999914169312 9.156000137329102 0.7400000095367432
3 O5' ON2 -0.5699999928474426 15.99940013885498 1.1050000190734863 8.869000434875488 1.2949999570846558
4 C5' CN8B -0.07999999821186066 12.010700225830078 2.0209999084472656 8.156000137329102 2.1459999084472656
5 H5' HN8 0.09000000357627869 1.0079400539398193 1.5019999742507935 7.672999858856201 2.8510000705718994
6 H5'' HN8 0.09000000357627869 1.0079400539398193 2.74399995803833 8.779999732971191 2.440999984741211
7 C4' CN7 0.1599999964237213 12.010700225830078 2.7260000705718994 7.072000026702881 1.3550000190734863
8 H4' HN7 0.09000000357627869 1.0079400539398193 3.61899995803833 6.922999858856201 1.7799999713897705
9 O4' ON6 -0.5 15.99940013885498 1.9859999418258667 5.816999912261963 1.3519999980926514
10 C1' CN7B 0.1599999964237213 12.010700225830078 1.9129999876022339 5.343999862670898 0.01600000075995922
11 H1' HN7 0.09000000357627869 1.0079400539398193 2.7660000324249268 4.859000205993652 -0.1770000010728836
12 N9 NN2 -0.05000000074505806 14.006699562072754 0.7110000252723694 4.4720001220703125 -0.10100000351667404
13 C5 CN5 0.2800000011920929 12.010700225830078 -0.6039999723434448 2.7279999256134033 -0.19200000166893005
14 N7 NN4 -0.7099999785423279 14.006699562072754 -1.4149999618530273 3.8429999351501465 -0.3540000021457672
15 C8 CN4 0.3400000035762787 12.010700225830078 -0.5889999866485596 4.841000080108643 -0.2919999957084656
16 H8 HN3 0.11999999731779099 1.0079400539398193 -1.100000023841858 5.693999767303467 -0.4009999930858612
17 N1 NN3A -0.7400000095367432 14.006699562072754 0.15800000727176666 0.5139999985694885 0.01600000075995922
18 C2 CN4 0.5 12.010700225830078 1.3799999952316284 1.0269999504089355 0.15399999916553497
19 H2 HN3 0.12999999523162842 1.0079400539398193 2.183000087738037 0.44699999690055847 0.289000004529953
20 N3 NN3A -0.75 14.006699562072754 1.7580000162124634 2.2860000133514404 0.14300000667572021
21 C4 CN5 0.4300000071525574 12.010700225830078 0.699999988079071 3.1029999256134033 -0.03700000047683716
22 C6 CN2 0.46000000834465027 12.010700225830078 -0.8809999823570251 1.3509999513626099 -0.16200000047683716
23 N6 NN1 -0.7699999809265137 14.006699562072754 -2.11299991607666 0.8410000205039978 -0.3009999990463257
24 H61 HN1 0.3799999952316284 1.0079400539398193 -2.234999895095825 -0.16099999845027924 -0.26899999380111694
25 H62 HN1 0.3799999952316284 1.0079400539398193 -2.8910000324249268 1.4709999561309814 -0.4339999854564667
26 C2' CN8 -0.18000000715255737 12.010700225830078 1.8480000495910645 6.5980000495910645 -0.8500000238418579
27 H2'' HN8 0.09000000357627869 1.0079400539398193 0.9789999723434448 7.077000141143799 -0.7239999771118164
28 H2' HN8 0.09000000357627869 1.0079400539398193 2.1449999809265137 6.40500020980835 -1.784999966621399
29 C3' CN7 0.009999999776482582 12.010700225830078 2.9519999027252197 7.369999885559082 -0.12700000405311584
30 H3' HN7 0.09000000357627869 1.0079400539398193 2.7990000247955322 8.345000267028809 -0.28999999165534973
31 O3' ON2 -0.5699999928474426 15.99940013885498 4.210000038146973 6.831999778747559 -0.5180000066757202
0 H5T HN5 0.4300000071525574 1.0079400539398193 0.6489999890327454 9.579000473022461 1.8309999704360962
1 O5' ON5 -0.6600000262260437 15.99940013885498 1.1050000190734863 8.869000434875488 1.2949999570846558
2 C5' CN8B 0.05000000074505806 12.010700225830078 2.0209999084472656 8.156000137329102 2.1459999084472656
3 H5' HN8 0.09000000357627869 1.0079400539398193 1.5019999742507935 7.672999858856201 2.8510000705718994
4 H5'' HN8 0.09000000357627869 1.0079400539398193 2.74399995803833 8.779999732971191 2.440999984741211
5 C4' CN7 0.1599999964237213 12.010700225830078 2.7260000705718994 7.072000026702881 1.3550000190734863
6 H4' HN7 0.09000000357627869 1.0079400539398193 3.61899995803833 6.922999858856201 1.7799999713897705
7 O4' ON6 -0.5 15.99940013885498 1.9859999418258667 5.816999912261963 1.3519999980926514
8 C1' CN7B 0.1599999964237213 12.010700225830078 1.9129999876022339 5.343999862670898 0.01600000075995922
9 H1' HN7 0.09000000357627869 1.0079400539398193 2.7660000324249268 4.859000205993652 -0.1770000010728836
10 N9 NN2 -0.05000000074505806 14.006699562072754 0.7110000252723694 4.4720001220703125 -0.10100000351667404
11 C5 CN5 0.2800000011920929 12.010700225830078 -0.6039999723434448 2.7279999256134033 -0.19200000166893005
12 N7 NN4 -0.7099999785423279 14.006699562072754 -1.4149999618530273 3.8429999351501465 -0.3540000021457672
13 C8 CN4 0.3400000035762787 12.010700225830078 -0.5889999866485596 4.841000080108643 -0.2919999957084656
14 H8 HN3 0.11999999731779099 1.0079400539398193 -1.100000023841858 5.693999767303467 -0.4009999930858612
15 N1 NN3A -0.7400000095367432 14.006699562072754 0.15800000727176666 0.5139999985694885 0.01600000075995922
16 C2 CN4 0.5 12.010700225830078 1.3799999952316284 1.0269999504089355 0.15399999916553497
17 H2 HN3 0.12999999523162842 1.0079400539398193 2.183000087738037 0.44699999690055847 0.289000004529953
18 N3 NN3A -0.75 14.006699562072754 1.7580000162124634 2.2860000133514404 0.14300000667572021
19 C4 CN5 0.4300000071525574 12.010700225830078 0.699999988079071 3.1029999256134033 -0.03700000047683716
20 C6 CN2 0.46000000834465027 12.010700225830078 -0.8809999823570251 1.3509999513626099 -0.16200000047683716
21 N6 NN1 -0.7699999809265137 14.006699562072754 -2.11299991607666 0.8410000205039978 -0.3009999990463257
22 H61 HN1 0.3799999952316284 1.0079400539398193 -2.234999895095825 -0.16099999845027924 -0.26899999380111694
23 H62 HN1 0.3799999952316284 1.0079400539398193 -2.8910000324249268 1.4709999561309814 -0.4339999854564667
24 C2' CN8 -0.18000000715255737 12.010700225830078 1.8480000495910645 6.5980000495910645 -0.8500000238418579
25 H2'' HN8 0.09000000357627869 1.0079400539398193 0.9789999723434448 7.077000141143799 -0.7239999771118164
26 H2' HN8 0.09000000357627869 1.0079400539398193 2.1449999809265137 6.40500020980835 -1.784999966621399
27 C3' CN7 0.009999999776482582 12.010700225830078 2.9519999027252197 7.369999885559082 -0.12700000405311584
28 H3' HN7 0.09000000357627869 1.0079400539398193 2.7990000247955322 8.345000267028809 -0.28999999165534973
29 O3' ON2 -0.5699999928474426 15.99940013885498 4.210000038146973 6.831999778747559 -0.5180000066757202
resources/A-fwd-5prime.dihedrals.txt
View file @
17ffa1ca
0
3 4 7 0 3 4 5 0 3 4 6 1 0 3 4 2 0 3 4 3 4 7 9 3 4 7 29 3 4 7 8 4 7 9 10 4
7 29 2
6 4
7 2
9
3
1 4 7 29 30 5 4 7 9 5 4 7 29 5 4 7 8 6 4 7 9 6 4 7 29
6 4 7
8 2
8 2
6
2
9 7 10
2
6
2
9 7
27
26 29 7
7
9
10
12
7
9 10 26 7 9 10 11 8 7 9 10 8 7 29 26 8 7 29 31 8 7 29 30 9 10 12 21 9 10 12 15 9 10 26 28 9 10
2
6
2
9 9 10
2
6
2
7 9 7 29 26 9 7 29 31 9 7 29 30 10
2
6
29
31 10
2
6
2
9 30
10 1
2 21 20 10 12 21 13
10 1
2
1
5 16
10 1
2
1
5 14 29 7 9 10 11 10 12 21 11 10 12 15 11 10 26 28 11 10
26
2
9
11 10
2
6
27
1
8 2
0
2
1
1
2 22 13 21 12
1
4
1
3 21
12 1
3
1
4
1
5
12 1
2
10
26 28 12 10 26 29 12
10 2
6
2
7
1
3
2
2
2
3
2
4
1
3
2
2 23 25 18
1
7
2
2
13 1
5
1
2 2
1 1
3
18
20 2
1 1
3
13 14 1
5
1
6 21
12 1
5 14 14 13
2
2
2
3
1
4
1
3
2
2
1
7
1
4
1
3 21 20 2
2 13 1
4
1
5 21
13
1
4
15 26
10 1
2
1
5
1
5
1
2 21 20 21
1
2
1
5
1
6
1
7
2
2 23 24
1
7
2
2
2
3
2
5 21
1
3
2
2
1
7
1
7
1
8 20 21
1
8
1
7
2
2
2
3
2
2
17 1
8
1
9
1
9
1
8
20
21 22 13 21
20
22
1
7
18
20 21 13 22 23 26
10 1
2
2
1
2
7
2
6
29
31 27
2
6
2
9 30
28 26 2
9 31
2
8
26 2
9 30
0
1 2 5 0 1 2 3 0 1 2 4 1 2 5 7 1 2 5 27 1 2 5 6 2 5 7 8 2 5 27 24 2 5 2
7 29 2
5 2
7 2
8
3
2 5 7 3 2 5 27 3 2 5 6 4 2 5 7 4 2 5 27 4 2 5 6 2
6
2
4
2
7
5
8 2
4
2
7 5
2
5
2
4
27
5 5
7
8
10
5
7
8 24 5 7 8 9 6 5 7 8 6 5 27 24 6 5 27 29 6 5 27 28 7 8 10 19 7 8 10 13 7 8 24 26 7 8
2
4
2
7 7 8
2
4
2
5 7 5 27 24 7 5 27 29 7 5 27 28 8 24
2
7
29
8 24
2
7
2
8 8
10 1
9 18 8 10 19 11 8
10 1
3
1
4 8
10 1
3
1
2 27 5 7 8 9 8 10 19 9 8 10 13 9 8 24
26 9
8
2
4
27
9
8 2
4
2
5
1
6 18 19 10 20
1
1
1
9 10
12 1
1 19
1
0
1
1
12 1
3
10
10 8 24 26 10 8 24 27
10
8
2
4
2
5
1
1
2
0
2
1
2
2
1
1
2
0 21 23 16
1
5
2
0 11
13 1
0
1
9 1
1 1
6
18
19 11 1
1 1
2
13 14 1
9
1
0 13
12 1
2 11
2
0
2
1
1
2
1
1
2
0
1
5
1
2
1
1 19 18 20 11 1
2 13 1
9
1
1 12
13
2
4
8
10 1
3
1
3
1
0
1
9 18 19
1
0
1
3
1
4
1
5
2
0 21 22
1
5
2
0
2
1
2
3 19
1
1
2
0
1
5
1
5
1
6 18 19
1
6
1
5
2
0
2
1
2
0 15 16
17 1
7
1
6
1
8
1
9
20
11 19 18
20
15
1
6
18
19 11 20 21 24 8
10 1
9
2
5
2
4
2
7
29
25
2
4
2
7
28 26 2
4 27
2
9
26 2
4 27 28
resources/A-fwd-5prime.impropers.txt
View file @
17ffa1ca
2
3
1
3
1
7
2
2
2
3
22 2
4 25
2
1
1
1
1
5
2
0
2
1 20
22 2
3
resources/A-rev-5prime.angles.txt
View file @
17ffa1ca
0
3
4 1
0
3 1
0 2 2 0 3 3 4 6 3 4 5 3 4 7 4
7 8
4
7 29
4 7 9 5 4 6 7 29 30 7 29 31 7 29 26
7
9
10 6
4
7 5
4 7 9 10 11 9 10 26 9
10 1
2
8
7 9 9 7 29 10 26 27 10 26 2
9 10 1
2
1
5
10 1
2 21 12 21
13 12
21 2
0 1
2
1
5
1
4
1
2 15 16
11
1
0 1
2
1
2 10 26
13
2
2 1
7
1
3
1
4
1
5
14 1
3 21
1
4
15 16 17 1
8
20 17 1
8
19 18 1
7 22 19
18
20
13
21 2
0 1
8
20 21
15 12
21 22
23 25 22 23 24
2
1
1
3
2
2 14
1
3
2
2 17
22 2
3 13 22
23 24 2
3
2
5
2
6
2
9 30 26 29 31 11 10
2
6
2
7
26 2
8
28 2
6
2
9 10
2
6
2
8
27
2
6
29
8 7 29
30 29 31
0
1 2 1 2
4 1
2
3 1
2 5 2 5 6 2 5 27 2 5 7 3 2 4 5 2
7
2
8
5 2
7 29
5 27 24 5 7 8 4 2 5 3 2 5 7 8 9 7 8 24
7
8
10 6
5 7
7 5
27 8 24 25 8 24 27 8
10 1
3
8
10 1
9 10 1
9
1
1
10 1
9 18 10
13 12
1
0 1
3
1
4 9 8
1
0
1
0 8 24
11
2
0 1
5
1
1 12
13
1
2 1
1
1
9
1
2
1
3
14 1
5 16
1
8
15 16 17 1
6 15
20 17 1
6 18 11
19 18 1
6
18
19
13
1
0 1
9
20 21
23 20
21 22
19 11 20 12 11
2
0
1
5
2
0 21
1
1
2
0 21
22 2
1
23 24 2
7
2
8
2
4
2
7 29 9 8 24 25
2
4
2
6
26 2
4
2
7
8 2
4
2
6
2
5
2
4
27 6
5 27 2
8
2
7 29
resources/A-rev-5prime.bonds.txt
View file @
17ffa1ca
0 1
0 2 0 3
3
4
4
7 4 5 4 6 7 9 7 29 7
8 9 10 10 1
2
1
0 26
1
0
1
1
1
2
2
1
12 1
5
13 14 1
3
2
1 13 22 14
15 1
5
16 17
22 17
18 18 19
18
20 2
0
21 22 2
3
23 24
23 25
26 2
8
2
6
2
9
2
6
27 29
31 29 30
0 1
1 2 2 5 2
3
2
4
5 7 5 27 5 6 7 8 8 10 8 24
8 9 10
19
10 1
3
1
1 12
1
1
1
9
1
1
2
0
12 1
3
13 14 1
5
2
0
15 1
6
16 17
16
18 18 19 20 2
1
21 22 2
1
23 24 26 2
4
2
7
2
4
2
5
27 29
27 28
resources/A-rev-5prime.dat
View file @
17ffa1ca
0 P P 1.5 30.9737606048584 -0.35600000619888306 -9.218000411987305 -1.8480000495910645
1 O1P ON3 -0.7799999713897705 15.99940013885498 -0.3109999895095825 -10.48900032043457 -2.6050000190734863
2 O2P ON3 -0.7799999713897705 15.99940013885498 -1.3339999914169312 -9.156000137329102 -0.7400000095367432
3 O5' ON2 -0.5699999928474426 15.99940013885498 1.1050000190734863 -8.869000434875488 -1.2949999570846558
4 C5' CN8B -0.07999999821186066 12.010700225830078 2.0209999084472656 -8.156000137329102 -2.1459999084472656
5 H5' HN8 0.09000000357627869 1.0079400539398193 1.5019999742507935 -7.672999858856201 -2.8510000705718994
6 H5'' HN8 0.09000000357627869 1.0079400539398193 2.74399995803833 -8.779999732971191 -2.440999984741211
7 C4' CN7 0.1599999964237213 12.010700225830078 2.7260000705718994 -7.072000026702881 -1.3550000190734863
8 H4' HN7 0.09000000357627869 1.0079400539398193 3.61899995803833 -6.922999858856201 -1.7799999713897705
9 O4' ON6 -0.5 15.99940013885498 1.9859999418258667 -5.816999912261963 -1.3519999980926514
10 C1' CN7B 0.1599999964237213 12.010700225830078 1.9129999876022339 -5.343999862670898 -0.01600000075995922
11 H1' HN7 0.09000000357627869 1.0079400539398193 2.7660000324249268 -4.859000205993652 0.1770000010728836
12 N9 NN2 -0.05000000074505806 14.006699562072754 0.7110000252723694 -4.4720001220703125 0.10100000351667404
13 C5 CN5 0.2800000011920929 12.010700225830078 -0.6039999723434448 -2.7279999256134033 0.19200000166893005
14 N7 NN4 -0.7099999785423279 14.006699562072754 -1.4149999618530273 -3.8429999351501465 0.3540000021457672
15 C8 CN4 0.3400000035762787 12.010700225830078 -0.5889999866485596 -4.841000080108643 0.2919999957084656
16 H8 HN3 0.11999999731779099 1.0079400539398193 -1.100000023841858 -5.693999767303467 0.4009999930858612
17 N1 NN3A -0.7400000095367432 14.006699562072754 0.15800000727176666 -0.5139999985694885 -0.01600000075995922
18 C2 CN4 0.5 12.010700225830078 1.3799999952316284 -1.0269999504089355 -0.15399999916553497
19 H2 HN3 0.12999999523162842 1.0079400539398193 2.183000087738037 -0.44699999690055847 -0.289000004529953
20 N3 NN3A -0.75 14.006699562072754 1.7580000162124634 -2.2860000133514404 -0.14300000667572021
21 C4 CN5 0.4300000071525574 12.010700225830078 0.699999988079071 -3.1029999256134033 0.03700000047683716
22 C6 CN2 0.46000000834465027 12.010700225830078 -0.8809999823570251 -1.3509999513626099 0.16200000047683716
23 N6 NN1 -0.7699999809265137 14.006699562072754 -2.11299991607666 -0.8410000205039978 0.3009999990463257
24 H61 HN1 0.3799999952316284 1.0079400539398193 -2.234999895095825 0.16099999845027924 0.26899999380111694
25 H62 HN1 0.3799999952316284 1.0079400539398193 -2.8910000324249268 -1.4709999561309814 0.4339999854564667
26 C2' CN8 -0.18000000715255737 12.010700225830078 1.8480000495910645 -6.5980000495910645 0.8500000238418579
27 H2'' HN8 0.09000000357627869 1.0079400539398193 0.9789999723434448 -7.077000141143799 0.7239999771118164
28 H2' HN8 0.09000000357627869 1.0079400539398193 2.1449999809265137 -6.40500020980835 1.784999966621399
29 C3' CN7 0.009999999776482582 12.010700225830078 2.9519999027252197 -7.369999885559082 0.12700000405311584
30 H3' HN7 0.09000000357627869 1.0079400539398193 2.7990000247955322 -8.345000267028809 0.28999999165534973
31 O3' ON2 -0.5699999928474426 15.99940013885498 4.210000038146973 -6.831999778747559 0.5180000066757202
0 H5T HN5 0.4300000071525574 1.0079400539398193 0.6489999890327454 -9.579000473022461 -1.8309999704360962
1 O5' ON5 -0.6600000262260437 15.99940013885498 1.1050000190734863 -8.869000434875488 -1.2949999570846558
2 C5' CN8B 0.05000000074505806 12.010700225830078 2.0209999084472656 -8.156000137329102 -2.1459999084472656
3 H5' HN8 0.09000000357627869 1.0079400539398193 1.5019999742507935 -7.672999858856201 -2.8510000705718994
4 H5'' HN8 0.09000000357627869 1.0079400539398193 2.74399995803833 -8.779999732971191 -2.440999984741211
5 C4' CN7 0.1599999964237213 12.010700225830078 2.7260000705718994 -7.072000026702881 -1.3550000190734863
6 H4' HN7 0.09000000357627869 1.0079400539398193 3.61899995803833 -6.922999858856201 -1.7799999713897705
7 O4' ON6 -0.5 15.99940013885498 1.9859999418258667 -5.816999912261963 -1.3519999980926514
8 C1' CN7B 0.1599999964237213 12.010700225830078 1.9129999876022339 -5.343999862670898 -0.01600000075995922
9 H1' HN7 0.09000000357627869 1.0079400539398193 2.7660000324249268 -4.859000205993652 0.1770000010728836
10 N9 NN2 -0.05000000074505806 14.006699562072754 0.7110000252723694 -4.4720001220703125 0.10100000351667404
11 C5 CN5 0.2800000011920929 12.010700225830078 -0.6039999723434448 -2.7279999256134033 0.19200000166893005
12 N7 NN4 -0.7099999785423279 14.006699562072754 -1.4149999618530273 -3.8429999351501465 0.3540000021457672
13 C8 CN4 0.3400000035762787 12.010700225830078 -0.5889999866485596 -4.841000080108643 0.2919999957084656
14 H8 HN3 0.11999999731779099 1.0079400539398193 -1.100000023841858 -5.693999767303467 0.4009999930858612
15 N1 NN3A -0.7400000095367432 14.006699562072754 0.15800000727176666 -0.5139999985694885 -0.01600000075995922
16 C2 CN4 0.5 12.010700225830078 1.3799999952316284 -1.0269999504089355 -0.15399999916553497
17 H2 HN3 0.12999999523162842 1.0079400539398193 2.183000087738037 -0.44699999690055847 -0.289000004529953
18 N3 NN3A -0.75 14.006699562072754 1.7580000162124634 -2.2860000133514404 -0.14300000667572021
19 C4 CN5 0.4300000071525574 12.010700225830078 0.699999988079071 -3.1029999256134033 0.03700000047683716
20 C6 CN2 0.46000000834465027 12.010700225830078 -0.8809999823570251 -1.3509999513626099 0.16200000047683716
21 N6 NN1 -0.7699999809265137 14.006699562072754 -2.11299991607666 -0.8410000205039978 0.3009999990463257
22 H61 HN1 0.3799999952316284 1.0079400539398193 -2.234999895095825 0.16099999845027924 0.26899999380111694
23 H62 HN1 0.3799999952316284 1.0079400539398193 -2.8910000324249268 -1.4709999561309814 0.4339999854564667
24 C2' CN8 -0.18000000715255737 12.010700225830078 1.8480000495910645 -6.5980000495910645 0.8500000238418579
25 H2'' HN8 0.09000000357627869 1.0079400539398193 0.9789999723434448 -7.077000141143799 0.7239999771118164
26 H2' HN8 0.09000000357627869 1.0079400539398193 2.1449999809265137 -6.40500020980835 1.784999966621399
27 C3' CN7 0.009999999776482582 12.010700225830078 2.9519999027252197 -7.369999885559082 0.12700000405311584
28 H3' HN7 0.09000000357627869 1.0079400539398193 2.7990000247955322 -8.345000267028809 0.28999999165534973
29 O3' ON2 -0.5699999928474426 15.99940013885498 4.210000038146973 -6.831999778747559 0.5180000066757202
resources/A-rev-5prime.dihedrals.txt
View file @
17ffa1ca
0
3 4 7 0 3 4 5 0 3 4 6 1 0 3 4 2 0 3 4 3 4 7 9 3 4 7 29 3 4 7 8 4 7 9 10 4
7 29 2
6 4
7 2
9
3
1 4 7 29 30 5 4 7 9 5 4 7 29 5 4 7 8 6 4 7 9 6 4 7 29
6 4 7
8 2
8 2
6
2
9 7 10
2
6
2
9 7
27
26 29 7
7
9
10
12
7
9 10 26 7 9 10 11 8 7 9 10 8 7 29 26 8 7 29 31 8 7 29 30 9 10 12 21 9 10 12 15 9 10 26 28 9 10
2
6
2
9 9 10
2
6
2
7 9 7 29 26 9 7 29 31 9 7 29 30 10
2
6
29
31 10
2
6
2
9 30
10 1
2 21 20 10 12 21 13
10 1
2
1
5 16
10 1
2
1
5 14 29 7 9 10 11 10 12 21 11 10 12 15 11 10 26 28 11 10
26
2
9
11 10
2
6
27
1
8 2
0
2
1
1
2 22 13 21 12
1
4
1
3 21
12 1
3
1
4
1
5
12 1
2
10
26 28 12 10 26 29 12
10 2
6
2
7
1
3
2
2
2
3
2
4
1
3
2
2 23 25 18
1
7
2
2
13 1
5
1
2 2
1 1
3
18
20 2
1 1
3
13 14 1
5
1
6 21
12 1
5 14 14 13
2
2
2
3
1
4
1
3
2
2
1
7
1
4
1
3 21 20 2
2 13 1
4
1
5 21
13
1
4
15 26
10 1
2
1
5
1
5
1
2 21 20 21
1
2
1
5
1
6
1
7
2
2 23 24
1
7
2
2
2
3
2
5 21
1
3
2
2
1
7
1
7
1
8 20 21
1
8
1
7
2
2
2
3
2
2
17 1
8
1
9
1
9
1
8
20
21 22 13 21
20
22
1
7
18
20 21 13 22 23 26
10 1
2
2
1
2
7
2
6
29
31 27
2
6
2
9 30
28 26 2
9 31
2
8
26 2
9 30
0
1 2 5 0 1 2 3 0 1 2 4 1 2 5 7 1 2 5 27 1 2 5 6 2 5 7 8 2 5 27 24 2 5 2
7 29 2
5 2
7 2
8
3
2 5 7 3 2 5 27 3 2 5 6 4 2 5 7 4 2 5 27 4 2 5 6 2
6
2
4
2
7
5
8 2
4
2
7 5
2
5
2
4
27
5 5
7
8
10
5
7
8 24 5 7 8 9 6 5 7 8 6 5 27 24 6 5 27 29 6 5 27 28 7 8 10 19 7 8 10 13 7 8 24 26 7 8
2
4
2
7 7 8
2
4
2
5 7 5 27 24 7 5 27 29 7 5 27 28 8 24
2
7
29
8 24
2
7
2
8 8
10 1
9 18 8 10 19 11 8
10 1
3
1
4 8
10 1
3
1
2 27 5 7 8 9 8 10 19 9 8 10 13 9 8 24
26 9
8
2
4
27
9
8 2
4
2
5
1
6 18 19 10 20
1
1
1
9 10
12 1
1 19
1
0
1
1
12 1
3
10
10 8 24 26 10 8 24 27
10
8
2
4
2
5
1
1
2
0
2
1
2
2
1
1
2
0 21 23 16
1
5
2
0 11
13 1
0
1
9 1
1 1
6
18
19 11 1
1 1
2
13 14 1
9
1
0 13
12 1
2 11
2
0
2
1
1
2
1
1
2
0
1
5
1
2
1
1 19 18 20 11 1
2 13 1
9
1
1 12
13
2
4
8
10 1
3
1
3
1
0
1
9 18 19
1
0
1
3
1
4
1
5
2
0 21 22
1
5
2
0
2
1
2
3 19
1
1
2
0
1
5
1
5
1
6 18 19
1
6
1
5
2
0
2
1
2
0 15 16
17 1
7
1
6
1
8
1
9
20
11 19 18
20
15
1
6
18
19 11 20 21 24 8
10 1
9
2
5
2
4
2
7
29
25
2
4
2
7
28 26 2
4 27
2
9
26 2
4 27 28
resources/A-rev-5prime.impropers.txt
View file @
17ffa1ca
2
3
1
3
1
7
2
2
2
3
22 2
4 25
2
1
1
1
1
5
2
0
2
1 20
22 2
3
resources/C-fwd-5prime.angles.txt
View file @
17ffa1ca
0
3
4 1
0
3 1
0 2 2 0 3 3 4 6 3 4 5 3 4 7 4 7 8 4 7 27 4 7 9 5 4 6 7 27 28 7 27 2
9 7
27
2
4
7
9
10 6
4
7 5
4 7 9 10 11 9 10 24 9
10 1
2
8
7 9 9 7 27 10 24 25 10 24 2
7 10 1
2
13 10 1
2 17 12 17 1
8 1
2
1
7 19 12 13 15 12
13 1
4
1
1
1
0 12
1
2
1
0 2
4 1
4
1
3
1
5
1
5 20 19
1
3
15 16 1
7
1
9 20 13 12 17
18
17
19 20
2
1
2
3
20 21 22
13 1
5 20
1
6
1
5 20 19 20 21
1
5
20 21 22 2
1
2
3
2
4 27 28 24
27
2
9
11 10
2
4
2
5
24 2
6
2
6 24 27 10
2
4
2
6
2
5
2
4
2
7 8 7
2
7
2
8
2
7
2
9
0
1 2 1 2
4 1
2
3 1
2 5 2 5 6 2 5 25 2 5 7 3 2 4 5 25 26 5 25 27 5 25 22 5 7 8 4 2 5 3 2 5 7 8
9 7
8
2
2
7
8
10 6
5 7
7 5
25 8 22 23 8 22 25 8
10 1
1
8
10 15 10 15 16 10 15 1
7 10 1
1
13 10 1
1 12 9
8 1
0
1
0 8 22 12 11
13 1
3 18
1
7
1
1
1
3
14 1
5
1
7
1
8
1
1
1
0
15 16 1
5
1
7 18 19 21
18 19 20
1
1
1
3
18 14
13 1
8
1
7
1
8 19 13 18
1
9
20
19
21 22 2
5
2
6
2
2 25
27 9
8 22
2
3
2
2
24 2
4
2
2 25 8
2
2
2
4
2
3
2
2
2
5 6 5
2
5
2
6
2
5
2
7
resources/C-fwd-5prime.bonds.txt
View file @
17ffa1ca
0 1
0
2
0
3
3
4
4
7
4
5
4
6 7
9 7 27 7 8 9 10 10 12 10 24 10
11 12 1
7 12
13 13 14 13 1
5
15 1
6
15
20 17
1
9
1
7
18 19
20
20
2
1 21 22 2
1
2
3 24
2
6
2
4 27
2
4
25 27 2
9 27
2
8
0 1
1
2
2 5 2
3
2
4
5
7
5 2
5
5
6 7
8 8 10 8 22 8 9 10 15 10 11
11 12 1
1
13 13 14 13 1
8
15 1
7
15
16
1
7
1
8
18 19
19
20 1
9
21 22 2
4
2
2
2
5
2
2
2
3
25 27 2
5
2
6
resources/C-fwd-5prime.dat
View file @
17ffa1ca
0 P P 1.5 30.9737606048584 -0.35600000619888306 9.218000411987305 1.8480000495910645
1 O1P ON3 -0.7799999713897705 15.99940013885498 -0.3109999895095825 10.48900032043457 2.6050000190734863
2 O2P ON3 -0.7799999713897705 15.99940013885498 -1.3339999914169312 9.156000137329102 0.7400000095367432
3 O5' ON2 -0.5699999928474426 15.99940013885498 1.1050000190734863 8.869000434875488 1.2949999570846558
4 C5' CN8B -0.07999999821186066 12.010700225830078 2.0209999084472656 8.156000137329102 2.1459999084472656
5 H5' HN8 0.09000000357627869 1.0079400539398193 1.5019999742507935 7.672999858856201 2.8510000705718994
6 H5'' HN8 0.09000000357627869 1.0079400539398193 2.74399995803833 8.779999732971191 2.440999984741211
7 C4' CN7 0.1599999964237213 12.010700225830078 2.7260000705718994 7.072000026702881 1.3550000190734863
8 H4' HN7 0.09000000357627869 1.0079400539398193 3.61899995803833 6.922999858856201 1.7799999713897705
9 O4' ON6 -0.5 15.99940013885498 1.9859999418258667 5.816999912261963 1.3519999980926514
10 C1' CN7B 0.1599999964237213 12.010700225830078 1.9129999876022339 5.343999862670898 0.01600000075995922
11 H1' HN7 0.09000000357627869 1.0079400539398193 2.7660000324249268 4.859000205993652 -0.1770000010728836
12 N1 NN2 -0.12999999523162842 14.006699562072754 0.7110000252723694 4.4720001220703125 -0.10100000351667404
13 C6 CN3 0.05000000074505806 12.010700225830078 -0.5260000228881836 5.004000186920166 -0.2919999957084656
14 H6 HN3 0.17000000178813934 1.0079400539398193 -0.8069999814033508 5.960000038146973 -0.37599998712539673
15 C5 CN3 -0.12999999523162842 12.010700225830078 -1.621000051498413 4.210000038146973 -0.39899998903274536
16 H5 HN3 0.07000000029802322 1.0079400539398193 -2.5959999561309814 4.383999824523926 -0.5370000004768372
17 C2 CN1 0.5199999809265137 12.010700225830078 0.8970000147819519 3.0950000286102295 -0.009999999776482582
18 O2 ON1C -0.49000000953674316 15.99940013885498 2.0399999618530273 2.6570000648498535 0.16300000250339508
19 N3 NN3 -0.6600000262260437 14.006699562072754 -0.1860000044107437 2.2820000648498535 -0.11500000208616257
20 C4 CN2 0.6499999761581421 12.010700225830078 -1.409000039100647 2.7960000038146973 -0.3019999861717224
21 N4 NN1 -0.75 14.006699562072754 -2.433000087738037 1.9630000591278076 -0.39800000190734863
22 H41 HN1 0.3700000047683716 1.0079400539398193 -2.263000011444092 0.9700000286102295 -0.328000009059906
23 H42 HN1 0.33000001311302185 1.0079400539398193 -3.369999885559082 2.312000036239624 -0.5389999747276306
24 C2' CN8 -0.18000000715255737 12.010700225830078 1.8480000495910645 6.5980000495910645 -0.8500000238418579
25 H2'' HN8 0.09000000357627869 1.0079400539398193 0.9789999723434448 7.077000141143799 -0.7239999771118164
26 H2' HN8 0.09000000357627869 1.0079400539398193 2.1449999809265137 6.40500020980835 -1.784999966621399
27 C3' CN7 0.009999999776482582 12.010700225830078 2.9519999027252197 7.369999885559082 -0.12700000405311584
28 H3' HN7 0.09000000357627869 1.0079400539398193 2.7990000247955322 8.345000267028809 -0.28999999165534973
29 O3' ON2 -0.5699999928474426 15.99940013885498 4.210000038146973 6.831999778747559 -0.5180000066757202
0 H5T HN5 0.4300000071525574 1.0079400539398193 0.6489999890327454 9.579000473022461 1.8309999704360962
1 O5' ON5 -0.6600000262260437 15.99940013885498 1.1050000190734863 8.869000434875488 1.2949999570846558
2 C5' CN8B 0.05000000074505806 12.010700225830078 2.0209999084472656 8.156000137329102 2.1459999084472656
3 H5' HN8 0.09000000357627869 1.0079400539398193 1.5019999742507935 7.672999858856201 2.8510000705718994
4 H5'' HN8 0.09000000357627869 1.0079400539398193 2.74399995803833 8.779999732971191 2.440999984741211
5 C4' CN7 0.1599999964237213 12.010700225830078 2.7260000705718994 7.072000026702881 1.3550000190734863
6 H4' HN7 0.09000000357627869 1.0079400539398193 3.61899995803833 6.922999858856201 1.7799999713897705
7 O4' ON6 -0.5 15.99940013885498 1.9859999418258667 5.816999912261963 1.3519999980926514
8 C1' CN7B 0.1599999964237213 12.010700225830078 1.9129999876022339 5.343999862670898 0.01600000075995922
9 H1' HN7 0.09000000357627869 1.0079400539398193 2.7660000324249268 4.859000205993652 -0.1770000010728836
10 N1 NN2 -0.12999999523162842 14.006699562072754 0.7110000252723694 4.4720001220703125 -0.10100000351667404
11 C6 CN3 0.05000000074505806 12.010700225830078 -0.5260000228881836 5.004000186920166 -0.2919999957084656
12 H6 HN3 0.17000000178813934 1.0079400539398193 -0.8069999814033508 5.960000038146973 -0.37599998712539673
13 C5 CN3 -0.12999999523162842 12.010700225830078 -1.621000051498413 4.210000038146973 -0.39899998903274536
14 H5 HN3 0.07000000029802322 1.0079400539398193 -2.5959999561309814 4.383999824523926 -0.5370000004768372
15 C2 CN1 0.5199999809265137 12.010700225830078 0.8970000147819519 3.0950000286102295 -0.009999999776482582
16 O2 ON1C -0.49000000953674316 15.99940013885498 2.0399999618530273 2.6570000648498535 0.16300000250339508
17 N3 NN3 -0.6600000262260437 14.006699562072754 -0.1860000044107437 2.2820000648498535 -0.11500000208616257
18 C4 CN2 0.6499999761581421 12.010700225830078 -1.409000039100647 2.7960000038146973 -0.3019999861717224
19 N4 NN1 -0.75 14.006699562072754 -2.433000087738037 1.9630000591278076 -0.39800000190734863
20 H41 HN1 0.3700000047683716 1.0079400539398193 -2.263000011444092 0.9700000286102295 -0.328000009059906
21 H42 HN1 0.33000001311302185 1.0079400539398193 -3.369999885559082 2.312000036239624 -0.5389999747276306
22 C2' CN8 -0.18000000715255737 12.010700225830078 1.8480000495910645 6.5980000495910645 -0.8500000238418579
23 H2'' HN8 0.09000000357627869 1.0079400539398193 0.9789999723434448 7.077000141143799 -0.7239999771118164
24 H2' HN8 0.09000000357627869 1.0079400539398193 2.1449999809265137 6.40500020980835 -1.784999966621399
25 C3' CN7 0.009999999776482582 12.010700225830078 2.9519999027252197 7.369999885559082 -0.12700000405311584
26 H3' HN7 0.09000000357627869 1.0079400539398193 2.7990000247955322 8.345000267028809 -0.28999999165534973
27 O3' ON2 -0.5699999928474426 15.99940013885498 4.210000038146973 6.831999778747559 -0.5180000066757202
resources/C-fwd-5prime.dihedrals.txt
View file @
17ffa1ca
0
3 4 7 0 3 4 5 0 3 4 6 1 0 3 4 2 0 3 4 3 4 7 9 3 4 7 27 3 4 7 8 4 7 9 10 4 7 27 24 4 7 27 29 4 7 27
2
8
5
4 7 9 5 4 7
2
7
5
4 7 8 6 4 7 9 6 4 7 27
6 4
7 8 26 24 27 7 10
2
4
2
7 7
2
5
2
4
2
7 7
7
9
10
12
7
9 10 24 7 9 10 11 8 7 9 10 8 7 27 24 8 7 27 29 8 7 2
7
2
8
9
10 1
2 1
7
9
10 1
2 13 9 10
2
4
2
6 9 10
2
4
2
7 9 10
2
4
2
5 9 7 27 24 9 7
2
7
2
9 9 7
2
7
2
8 10
2
4
27
29 10
2
4
2
7 2
8 10 1
2
17
19
10 1
2
1
7 1
8 10 1
2 13 14
10 1
2
13
1
5
2
7
7
9
10 11 10 12 17 11 10 12 13 11 10
2
4
2
6 11 10
2
4
2
7 11 10
2
4
2
5
1
2
17 1
9 2
0 1
2
13 1
5 20 12 13 15 16
1
2
10
24 26 12 10 24 27 12
10 2
4
2
5
13 1
5 20 2
1 13 1
5 20
1
9
2
4
10 1
2
1
3
1
3
1
2
17 1
9
1
3
1
2
1
7
1
8
1
7
1
2
1
3
1
4
1
4
13 1
5 20
1
4
13 1
5
1
6
1
5
20
21 22 15 20
21
23
17 1
9 20
15 1
7
1
2
13 1
5
1
6
1
5 20 21
1
6
1
5 20
1
9
17 1
9 20 21 24 10 12
17 18 17 1
9 20
19 20
21 22
19
20
21 23 2
5
2
4
27 2
9
25 2
4
2
7
2
8 26
2
4
27 2
9
2
6 24
2
7
2
8
0
1 2 5 0 1 2 3 0 1 2 4 1 2 5 7 1 2 5 25 1 2 5 6 2 5 7 8 2 5 25 22 2 5 25 27 2 5 25 26 3
2 5
7 3 2 5 25 3
2 5
6 4 2 5 7 4 2 5 25 4 2 5
6
2
4
22 25 5 8
2
2
2
5 5
2
3
2
2
2
5 5 5
7
8
10
5
7
8 22 5 7 8 9 6 5 7 8 6 5 25 22 6 5 25 27 6 5 25 26
7 8 10 1
5
7
8
10 1
1 7 8
2
2
2
4 7 8
2
2
2
5 7 8
2
2
2
3 7 5 25 22 7 5
2
5
2
7 7 5
2
5
2
6 8 22
2
5
27
8 22
2
5
2
6
8 10 1
5
17
8
10 1
5
1
6
8 10 1
1 12 8
10 1
1
13
2
5
5
7
8
9
8 10 15 9 8 10 11 9 8
2
2
2
4 9 8
2
2
2
5 9 8
2
2
2
3
1
0 15
17 1
8 1
0 1
1
13 1
8 10 11 13
1
4
10
8 22 24 10 8 22 25
10
8
2
2
2
3 11
13 1
8 19 1
1 13 1
8
1
7
2
2 8
10 1
1
1
1
1
0
1
5
17 1
1
1
0
1
5
1
6
1
5
1
0
1
1
1
2
1
2
1
1
13 1
8 12
1
1
13 1
4 13
1
8
1
9
20
13 18 19
21
15
17 1
8 13
15 1
0
1
1
13 1
4
1
3
1
8 19 14
1
3
1
8 17
1
5
17 1
8 19 22 8 10 15 16 15
17 18 17 1
8
19 20
17 18
19 21 23 2
2
2
5
27 2
3 22
25 2
6
2
4
2
2
2
5
27 2
4
2
2
2
5
2
6
resources/C-fwd-5prime.impropers.txt
View file @
17ffa1ca
17 1
2
19 1
8 21
1
5
19
20 2
1 20 2
2 23
15 10
17 1
6
19 1
3 17
1
8
19 1
8
20 2
1
resources/C-rev-5prime.angles.txt
View file @
17ffa1ca
0
3
4 1
0
3 1
0 2 2 0 3 3 4 6 3 4 5 3 4 7 4 7 8 4 7 27 4 7 9 5 4 6 7 27 28 7 27 2
9 7
27
2
4
7
9
10 6
4
7 5
4 7 9 10 11 9 10 24 9
10 1
2
8
7 9 9 7 27 10 24 25 10 24 2
7 10 1
2
13 10 1
2 17 12 17 1
8 1
2
1
7 19 12 13 15 12
13 1
4
1
1
1
0 12
1
2
1
0 2
4 1
4
1
3
1
5
1
5 20 19
1
3
15 16 1
7
1
9 20 13 12 17
18
17
19 20
2
1
2
3
20 21 22
13 1
5 20
1
6
1
5 20 19 20 21
1
5
20 21 22 2
1
2
3
2
4 27 28 24
27
2
9
11 10
2
4
2
5
24 2
6
2
6 24 27 10
2
4
2
6
2
5
2
4
2
7 8 7
2
7
2
8
2
7
2
9
0
1 2 1 2
4 1
2
3 1
2 5 2 5 6 2 5 25 2 5 7 3 2 4 5 25 26 5 25 27 5 25 22 5 7 8 4 2 5 3 2 5 7 8
9 7
8
2
2
7
8
10 6
5 7
7 5
25 8 22 23 8 22 25 8
10 1
1
8
10 15 10 15 16 10 15 1
7 10 1
1
13 10 1
1 12 9
8 1
0
1
0 8 22 12 11
13 1
3 18
1
7
1
1
1
3
14 1
5
1
7
1
8
1
1
1
0
15 16 1
5
1
7 18 19 21
18 19 20
1
1
1
3
18 14
13 1
8
1
7
1
8 19 13 18
1
9
20
19
21 22 2
5
2
6
2
2 25
27 9
8 22
2
3
2
2
24 2
4
2
2 25 8
2
2
2
4
2
3
2
2
2
5 6 5
2
5
2
6
2
5
2
7
resources/C-rev-5prime.bonds.txt
View file @
17ffa1ca
0 1
0
2
0
3
3
4
4
7
4
5
4
6 7
9 7 27 7 8 9 10 10 12 10 24 10
11 12 1
7 12
13 13 14 13 1
5
15 1
6
15
20 17
1
9
1
7
18 19
20
20
2
1 21 22 2
1
2
3 24
2
6
2
4 27
2
4
25 27 2
9 27
2
8
0 1
1
2
2 5 2
3
2
4
5
7
5 2
5
5
6 7
8 8 10 8 22 8 9 10 15 10 11
11 12 1
1
13 13 14 13 1
8
15 1
7
15
16
1
7
1
8
18 19
19
20 1
9
21 22 2
4
2
2
2
5
2
2
2
3
25 27 2
5
2
6
resources/C-rev-5prime.dat
View file @
17ffa1ca
0 P P 1.5 30.9737606048584 -0.35600000619888306 -9.218000411987305 -1.8480000495910645
1 O1P ON3 -0.7799999713897705 15.99940013885498 -0.3109999895095825 -10.48900032043457 -2.6050000190734863
2 O2P ON3 -0.7799999713897705 15.99940013885498 -1.3339999914169312 -9.156000137329102 -0.7400000095367432
3 O5' ON2 -0.5699999928474426 15.99940013885498 1.1050000190734863 -8.869000434875488 -1.2949999570846558
4 C5' CN8B -0.07999999821186066 12.010700225830078 2.0209999084472656 -8.156000137329102 -2.1459999084472656
5 H5' HN8 0.09000000357627869 1.0079400539398193 1.5019999742507935 -7.672999858856201 -2.8510000705718994
6 H5'' HN8 0.09000000357627869 1.0079400539398193 2.74399995803833 -8.779999732971191 -2.440999984741211
7 C4' CN7 0.1599999964237213 12.010700225830078 2.7260000705718994 -7.072000026702881 -1.3550000190734863
8 H4' HN7 0.09000000357627869 1.0079400539398193 3.61899995803833 -6.922999858856201 -1.7799999713897705
9 O4' ON6 -0.5 15.99940013885498 1.9859999418258667 -5.816999912261963 -1.3519999980926514
10 C1' CN7B 0.1599999964237213 12.010700225830078 1.9129999876022339 -5.343999862670898 -0.01600000075995922
11 H1' HN7 0.09000000357627869 1.0079400539398193 2.7660000324249268 -4.859000205993652 0.1770000010728836
12 N1 NN2 -0.12999999523162842 14.006699562072754 0.7110000252723694 -4.4720001220703125 0.10100000351667404
13 C6 CN3 0.05000000074505806 12.010700225830078 -0.5260000228881836 -5.004000186920166 0.2919999957084656
14 H6 HN3 0.17000000178813934 1.0079400539398193 -0.8069999814033508 -5.960000038146973 0.37599998712539673
15 C5 CN3 -0.12999999523162842 12.010700225830078 -1.621000051498413 -4.210000038146973 0.39899998903274536
16 H5 HN3 0.07000000029802322 1.0079400539398193 -2.5959999561309814 -4.383999824523926 0.5370000004768372
17 C2 CN1 0.5199999809265137 12.010700225830078 0.8970000147819519 -3.0950000286102295 0.009999999776482582
18 O2 ON1C -0.49000000953674316 15.99940013885498 2.0399999618530273 -2.6570000648498535 -0.16300000250339508
19 N3 NN3 -0.6600000262260437 14.006699562072754 -0.1860000044107437 -2.2820000648498535 0.11500000208616257
20 C4 CN2 0.6499999761581421 12.010700225830078 -1.409000039100647 -2.7960000038146973 0.3019999861717224
21 N4 NN1 -0.75 14.006699562072754 -2.433000087738037 -1.9630000591278076 0.39800000190734863
22 H41 HN1 0.3700000047683716 1.0079400539398193 -2.263000011444092 -0.9700000286102295 0.328000009059906
23 H42 HN1 0.33000001311302185 1.0079400539398193 -3.369999885559082 -2.312000036239624 0.5389999747276306
24 C2' CN8 -0.18000000715255737 12.010700225830078 1.8480000495910645 -6.5980000495910645 0.8500000238418579
25 H2'' HN8 0.09000000357627869 1.0079400539398193 0.9789999723434448 -7.077000141143799 0.7239999771118164
26 H2' HN8 0.09000000357627869 1.0079400539398193 2.1449999809265137 -6.40500020980835 1.784999966621399
27 C3' CN7 0.009999999776482582 12.010700225830078 2.9519999027252197 -7.369999885559082 0.12700000405311584
28 H3' HN7 0.09000000357627869 1.0079400539398193 2.7990000247955322 -8.345000267028809 0.28999999165534973
29 O3' ON2 -0.5699999928474426 15.99940013885498 4.210000038146973 -6.831999778747559 0.5180000066757202
0 H5T HN5 0.4300000071525574 1.0079400539398193 0.6489999890327454 -9.579000473022461 -1.8309999704360962
1 O5' ON5 -0.6600000262260437 15.99940013885498 1.1050000190734863 -8.869000434875488 -1.2949999570846558
2 C5' CN8B 0.05000000074505806 12.010700225830078 2.0209999084472656 -8.156000137329102 -2.1459999084472656
3 H5' HN8 0.09000000357627869 1.0079400539398193 1.5019999742507935 -7.672999858856201 -2.8510000705718994
4 H5'' HN8 0.09000000357627869 1.0079400539398193 2.74399995803833 -8.779999732971191 -2.440999984741211
5 C4' CN7 0.1599999964237213 12.010700225830078 2.7260000705718994 -7.072000026702881 -1.3550000190734863
6 H4' HN7 0.09000000357627869 1.0079400539398193 3.61899995803833 -6.922999858856201 -1.7799999713897705
7 O4' ON6 -0.5 15.99940013885498 1.9859999418258667 -5.816999912261963 -1.3519999980926514
8 C1' CN7B 0.1599999964237213 12.010700225830078 1.9129999876022339 -5.343999862670898 -0.01600000075995922
9 H1' HN7 0.09000000357627869 1.0079400539398193 2.7660000324249268 -4.859000205993652 0.1770000010728836
10 N1 NN2 -0.12999999523162842 14.006699562072754 0.7110000252723694 -4.4720001220703125 0.10100000351667404
11 C6 CN3 0.05000000074505806 12.010700225830078 -0.5260000228881836 -5.004000186920166 0.2919999957084656
12 H6 HN3 0.17000000178813934 1.0079400539398193 -0.8069999814033508 -5.960000038146973 0.37599998712539673
13 C5 CN3 -0.12999999523162842 12.010700225830078 -1.621000051498413 -4.210000038146973 0.39899998903274536
14 H5 HN3 0.07000000029802322 1.0079400539398193 -2.5959999561309814 -4.383999824523926 0.5370000004768372
15 C2 CN1 0.5199999809265137 12.010700225830078 0.8970000147819519 -3.0950000286102295 0.009999999776482582
16 O2 ON1C -0.49000000953674316 15.99940013885498 2.0399999618530273 -2.6570000648498535 -0.16300000250339508
17 N3 NN3 -0.6600000262260437 14.006699562072754 -0.1860000044107437 -2.2820000648498535 0.11500000208616257
18 C4 CN2 0.6499999761581421 12.010700225830078 -1.409000039100647 -2.7960000038146973 0.3019999861717224
19 N4 NN1 -0.75 14.006699562072754 -2.433000087738037 -1.9630000591278076 0.39800000190734863
20 H41 HN1 0.3700000047683716 1.0079400539398193 -2.263000011444092 -0.9700000286102295 0.328000009059906
21 H42 HN1 0.33000001311302185 1.0079400539398193 -3.369999885559082 -2.312000036239624 0.5389999747276306
22 C2' CN8 -0.18000000715255737 12.010700225830078 1.8480000495910645 -6.5980000495910645 0.8500000238418579
23 H2'' HN8 0.09000000357627869 1.0079400539398193 0.9789999723434448 -7.077000141143799 0.7239999771118164
24 H2' HN8 0.09000000357627869 1.0079400539398193 2.1449999809265137 -6.40500020980835 1.784999966621399
25 C3' CN7 0.009999999776482582 12.010700225830078 2.9519999027252197 -7.369999885559082 0.12700000405311584
26 H3' HN7 0.09000000357627869 1.0079400539398193 2.7990000247955322 -8.345000267028809 0.28999999165534973
27 O3' ON2 -0.5699999928474426 15.99940013885498 4.210000038146973 -6.831999778747559 0.5180000066757202
resources/C-rev-5prime.dihedrals.txt
View file @
17ffa1ca
0
3 4 7 0 3 4 5 0 3 4 6 1 0 3 4 2 0 3 4 3 4 7 9 3 4 7 27 3 4 7 8 4 7 9 10 4 7 27 24 4 7 27 29 4 7 27
2
8
5
4 7 9 5 4 7
2
7
5
4 7 8 6 4 7 9 6 4 7 27
6 4
7 8 26 24 27 7 10
2
4
2
7 7
2
5
2
4
2
7 7
7
9
10
12
7
9 10 24 7 9 10 11 8 7 9 10 8 7 27 24 8 7 27 29 8 7 2
7
2
8
9
10 1
2 1
7
9
10 1
2 13 9 10
2
4
2
6 9 10
2
4
2
7 9 10
2
4
2
5 9 7 27 24 9 7
2
7
2
9 9 7
2
7
2
8 10
2
4
27
29 10
2
4
2
7 2
8 10 1
2
17
19
10 1
2
1
7 1
8 10 1
2 13 14
10 1
2
13
1
5
2
7
7
9
10 11 10 12 17 11 10 12 13 11 10
2
4
2
6 11 10
2
4
2
7 11 10
2
4
2
5
1
2
17 1
9 2
0 1
2
13 1
5 20 12 13 15 16
1
2
10
24 26 12 10 24 27 12
10 2
4
2
5
13 1
5 20 2
1 13 1
5 20
1
9
2
4
10 1
2
1
3
1
3
1
2
17 1
9
1
3
1
2
1
7
1
8
1
7
1
2
1
3
1
4
1
4
13 1
5 20
1
4
13 1
5
1
6
1
5
20
21 22 15 20
21
23
17 1
9 20
15 1
7
1
2
13 1
5
1
6
1
5 20 21
1
6
1
5 20
1
9
17 1
9 20 21 24 10 12
17 18 17 1
9 20
19 20
21 22
19
20
21 23 2
5
2
4
27 2
9
25 2
4
2
7
2
8 26
2
4
27 2
9
2
6 24
2
7
2
8
0
1 2 5 0 1 2 3 0 1 2 4 1 2 5 7 1 2 5 25 1 2 5 6 2 5 7 8 2 5 25 22 2 5 25 27 2 5 25 26 3
2 5
7 3 2 5 25 3
2 5
6 4 2 5 7 4 2 5 25 4 2 5
6
2
4
22 25 5 8
2
2
2
5 5
2
3
2
2
2
5 5 5
7
8
10
5
7
8 22 5 7 8 9 6 5 7 8 6 5 25 22 6 5 25 27 6 5 25 26
7 8 10 1
5
7
8
10 1
1 7 8
2
2
2
4 7 8
2
2
2
5 7 8
2
2
2
3 7 5 25 22 7 5
2
5
2
7 7 5
2
5
2
6 8 22
2
5
27
8 22
2
5
2
6
8 10 1
5
17
8
10 1
5
1
6
8 10 1
1 12 8
10 1
1
13
2
5
5
7
8
9
8 10 15 9 8 10 11 9 8
2
2
2
4 9 8
2
2
2
5 9 8
2
2
2
3
1
0 15
17 1
8 1
0 1
1
13 1
8 10 11 13
1
4
10
8 22 24 10 8 22 25
10
8
2
2
2
3 11
13 1
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13 18 19
21
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8 19 22 8 10 15 16 15
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19 21 23 2
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