Mercurial > repos > chemteam > pdbfixer

comparison test-data/broken.pdb @ 0:24bf162ef74b draft default tip

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
author chemteam
date Wed, 13 Apr 2022 16:21:56 +0000
parents
children
comparison
equal deleted inserted replaced
-1:000000000000 0:24bf162ef74b
1 COMPND /data/dnb05/galaxy_db/files/a/e/1/dataset_ae125e29-1e3c-4170-98b3-b4bfa9ea44ab.dat
2 AUTHOR GENERATED BY OPEN BABEL 3.1.0
3 ATOM 1 N MET A 1 -1.471 35.518 -6.691 1.00 0.00 N
4 ATOM 2 CA MET A 1 -1.910 34.141 -6.485 1.00 0.00 C
5 ATOM 3 C MET A 1 -2.164 33.409 -7.811 1.00 0.00 C
6 ATOM 4 O MET A 1 -3.080 33.757 -8.560 1.00 0.00 O
7 ATOM 5 CB MET A 1 -3.164 34.104 -5.599 1.00 0.00 C
8 ATOM 6 CG MET A 1 -3.723 32.707 -5.358 1.00 0.00 C
9 ATOM 7 SD MET A 1 -5.149 32.703 -4.256 1.00 0.00 S
10 ATOM 8 CE MET A 1 -5.972 34.205 -4.783 1.00 0.00 C
11 ATOM 9 N LEU A 2 -1.342 32.398 -8.090 1.00 0.00 N
12 ATOM 10 CA LEU A 2 -1.526 31.550 -9.263 1.00 0.00 C
13 ATOM 11 C LEU A 2 -2.804 30.743 -9.107 1.00 0.00 C
14 ATOM 12 O LEU A 2 -2.963 30.014 -8.134 1.00 0.00 O
15 ATOM 13 CB LEU A 2 -0.324 30.624 -9.448 1.00 0.00 C
16 ATOM 14 CG LEU A 2 1.001 31.349 -9.723 1.00 0.00 C
17 ATOM 15 CD1 LEU A 2 2.173 30.375 -9.719 1.00 0.00 C
18 ATOM 16 CD2 LEU A 2 0.952 32.131 -11.039 1.00 0.00 C
19 ATOM 17 N ASP A 3 -3.717 30.888 -10.062 1.00 0.00 N
20 ATOM 18 CA ASP A 3 -5.063 30.335 -9.928 1.00 0.00 C
21 ATOM 19 C ASP A 3 -5.073 28.812 -9.891 1.00 0.00 C
22 ATOM 20 O ASP A 3 -4.491 28.155 -10.748 1.00 0.00 O
23 ATOM 21 CB ASP A 3 -5.977 30.843 -11.046 1.00 0.00 C
24 ATOM 22 CG ASP A 3 -7.366 30.238 -10.982 1.00 0.00 C
25 ATOM 23 OD1 ASP A 3 -8.026 30.358 -9.929 1.00 0.00 O
26 ATOM 24 OD2 ASP A 3 -7.805 29.641 -11.988 1.00 0.00 O
27 ATOM 25 N ALA A 4 -5.745 28.263 -8.886 1.00 0.00 N
28 ATOM 26 CA ALA A 4 -5.828 26.821 -8.702 1.00 0.00 C
29 ATOM 27 C ALA A 4 -5.989 26.064 -10.024 1.00 0.00 C
30 ATOM 28 O ALA A 4 -5.329 25.051 -10.250 1.00 0.00 O
31 ATOM 29 CB ALA A 4 -6.966 26.483 -7.755 1.00 0.00 C
32 ATOM 30 N GLU A 5 -6.859 26.566 -10.895 1.00 0.00 N
33 ATOM 31 CA GLU A 5 -7.238 25.852 -12.112 1.00 0.00 C
34 ATOM 32 C GLU A 5 -6.055 25.641 -13.052 1.00 0.00 C
35 ATOM 33 O GLU A 5 -6.076 24.755 -13.902 1.00 0.00 O
36 ATOM 34 CB GLU A 5 -8.361 26.594 -12.840 1.00 0.00 C
37 ATOM 35 CG GLU A 5 -9.491 25.689 -13.296 1.00 0.00 C
38 ATOM 36 CD GLU A 5 -10.466 25.372 -12.172 1.00 0.00 C
39 ATOM 37 OE1 GLU A 5 -10.799 26.295 -11.396 1.00 0.00 O
40 ATOM 38 OE2 GLU A 5 -10.905 24.205 -12.067 1.00 0.00 O
41 ATOM 39 N ARG A 6 -5.023 26.457 -12.887 1.00 0.00 N
42 ATOM 40 CA ARG A 6 -3.821 26.365 -13.708 1.00 0.00 C
43 ATOM 41 C ARG A 6 -2.815 25.349 -13.160 1.00 0.00 C
44 ATOM 42 O ARG A 6 -1.684 25.263 -13.639 1.00 0.00 O
45 ATOM 43 CB ARG A 6 -3.150 27.737 -13.778 1.00 0.00 C
46 ATOM 44 CG ARG A 6 -3.941 28.787 -14.536 1.00 0.00 C
47 ATOM 45 CD ARG A 6 -3.495 28.859 -15.983 1.00 0.00 C
48 ATOM 46 NE ARG A 6 -4.209 29.895 -16.722 1.00 0.00 N
49 ATOM 47 CZ ARG A 6 -3.682 30.592 -17.723 1.00 0.00 C
50 ATOM 48 NH1 ARG A 6 -2.424 30.376 -18.098 1.00 0.00 N
51 ATOM 49 NH2 ARG A 6 -4.407 31.513 -18.342 1.00 0.00 N
52 ATOM 50 N LEU A 7 -3.216 24.583 -12.152 1.00 0.00 N
53 ATOM 51 CA LEU A 7 -2.263 23.726 -11.457 1.00 0.00 C
54 ATOM 52 C LEU A 7 -2.667 22.264 -11.491 1.00 0.00 C
55 ATOM 53 O LEU A 7 -1.975 21.419 -10.930 1.00 0.00 O
56 ATOM 54 CB LEU A 7 -2.102 24.177 -9.997 1.00 0.00 C
57 ATOM 55 CG LEU A 7 -1.945 25.680 -9.749 1.00 0.00 C
58 ATOM 56 CD1 LEU A 7 -2.124 26.012 -8.270 1.00 0.00 C
59 ATOM 57 CD2 LEU A 7 -0.611 26.185 -10.257 1.00 0.00 C
60 ATOM 58 N LYS A 8 -3.791 21.963 -12.132 1.00 0.00 N
61 ATOM 59 CA LYS A 8 -4.302 20.595 -12.151 1.00 0.00 C
62 ATOM 60 C LYS A 8 -3.234 19.587 -12.586 1.00 0.00 C
63 ATOM 61 O LYS A 8 -3.277 18.417 -12.186 1.00 0.00 O
64 ATOM 62 CB LYS A 8 -5.543 20.491 -13.049 1.00 0.00 C
65 ATOM 63 N HIS A 9 -2.276 20.055 -13.390 1.00 0.00 N
66 ATOM 64 CA HIS A 9 -1.222 19.210 -13.959 1.00 0.00 C
67 ATOM 65 C HIS A 9 -0.085 18.862 -12.995 1.00 0.00 C
68 ATOM 66 O HIS A 9 0.712 17.970 -13.281 1.00 0.00 O
69 ATOM 67 CB HIS A 9 -0.609 19.900 -15.181 1.00 0.00 C
70 ATOM 68 CG HIS A 9 0.182 21.125 -14.839 1.00 0.00 C
71 ATOM 69 ND1 HIS A 9 -0.411 22.328 -14.524 1.00 0.00 N
72 ATOM 70 CD2 HIS A 9 1.516 21.327 -14.740 1.00 0.00 C
73 ATOM 71 CE1 HIS A 9 0.522 23.224 -14.256 1.00 0.00 C
74 ATOM 72 NE2 HIS A 9 1.702 22.642 -14.381 1.00 0.00 N
75 CONECT 1 2
76 CONECT 2 3 1 5
77 CONECT 3 4 4 9 2
78 CONECT 4 3 3
79 CONECT 5 2 6
80 CONECT 6 5 7
81 CONECT 7 6 8
82 CONECT 8 7
83 CONECT 9 10 3
84 CONECT 10 13 11 9
85 CONECT 11 17 10 12 12
86 CONECT 12 11 11
87 CONECT 13 14 10
88 CONECT 14 16 15 13
89 CONECT 15 14
90 CONECT 16 14
91 CONECT 17 18 11
92 CONECT 18 21 17 19
93 CONECT 19 20 20 18 25
94 CONECT 20 19 19
95 CONECT 21 22 18
96 CONECT 22 24 24 21 23
97 CONECT 23 22
98 CONECT 24 22 22
99 CONECT 25 19 26
100 CONECT 26 27 25 29
101 CONECT 27 30 28 28 26
102 CONECT 28 27 27
103 CONECT 29 26
104 CONECT 30 31 27
105 CONECT 31 32 34 30
106 CONECT 32 33 33 39 31
107 CONECT 33 32 32
108 CONECT 34 35 31
109 CONECT 35 34 36
110 CONECT 36 35 38 38 37
111 CONECT 37 36
112 CONECT 38 36 36
113 CONECT 39 40 32
114 CONECT 40 43 41 39
115 CONECT 41 40 42 42 50
116 CONECT 42 41 41
117 CONECT 43 44 40
118 CONECT 44 45 43
119 CONECT 45 46 44
120 CONECT 46 47 47 45
121 CONECT 47 49 48 46 46
122 CONECT 48 47
123 CONECT 49 47
124 CONECT 50 41 51
125 CONECT 51 50 52 54
126 CONECT 52 58 51 53 53
127 CONECT 53 52 52
128 CONECT 54 51 55
129 CONECT 55 57 54 56
130 CONECT 56 55
131 CONECT 57 55
132 CONECT 58 59 52
133 CONECT 59 62 60 58
134 CONECT 60 63 61 61 59
135 CONECT 61 60 60
136 CONECT 62 59
137 CONECT 63 64 60
138 CONECT 64 67 63 65
139 CONECT 65 64 66 66
140 CONECT 66 65 65
141 CONECT 67 68 64
142 CONECT 68 67 70 70 69
143 CONECT 69 68 71
144 CONECT 70 68 68 72
145 CONECT 71 69 72 72
146 CONECT 72 70 71 71
147 MASTER 0 0 0 0 0 0 0 0 72 0 72 0
148 END