diff options
Diffstat (limited to 'test/input')
| -rw-r--r-- | test/input/mini.cif | 116 | ||||
| -rw-r--r-- | test/input/no_title.cif | 3 | ||||
| -rw-r--r-- | test/input/not_modeled.cif | 89 | ||||
| -rw-r--r-- | test/input/struct_only.cif | 4 |
4 files changed, 212 insertions, 0 deletions
diff --git a/test/input/mini.cif b/test/input/mini.cif new file mode 100644 index 0000000..02940d3 --- /dev/null +++ b/test/input/mini.cif @@ -0,0 +1,116 @@ +data_model +# +_exptl.method 'model, MODELLER Version 9.24 2020/08/21 11:54:31' +# +_modeller.version 9.24 +# +loop_ +_struct_asym.id +_struct_asym.entity_id +_struct_asym.details +A 1 ? +B 2 ? +# +loop_ +_entity_poly_seq.entity_id +_entity_poly_seq.num +_entity_poly_seq.mon_id +1 1 VAL +1 2 GLY +1 3 GLN +1 4 GLN +1 5 TYR +1 6 SER +1 7 SER +2 1 ASP +2 2 GLU +# +loop_ +_atom_site.group_PDB +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_alt_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.auth_asym_id +_atom_site.label_seq_id +_atom_site.auth_seq_id +_atom_site.pdbx_PDB_ins_code +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +_atom_site.label_entity_id +_atom_site.id +_atom_site.pdbx_PDB_model_num +ATOM N N . VAL A A 1 2 ? 115.846 27.965 -26.370 1.000 141.830 1 1 1 +ATOM C CA . VAL A A 1 2 ? 114.370 27.980 -26.088 1.000 143.490 1 2 1 +ATOM C C . VAL A A 1 2 ? 113.517 27.504 -27.287 1.000 143.910 1 3 1 +ATOM O O . VAL A A 1 2 ? 113.885 27.746 -28.441 1.000 146.600 1 4 1 +ATOM C CB . VAL A A 1 2 ? 113.901 29.406 -25.683 1.000 143.750 1 5 1 +ATOM C CG1 . VAL A A 1 2 ? 115.030 30.438 -25.931 1.000 144.590 1 6 1 +ATOM C CG2 . VAL A A 1 2 ? 112.669 29.783 -26.486 1.000 144.500 1 7 1 +ATOM N N . GLY A A 2 3 ? 112.371 26.869 -27.012 1.000 142.200 1 8 1 +ATOM C CA . GLY A A 2 3 ? 111.506 26.368 -28.075 1.000 137.530 1 9 1 +ATOM C C . GLY A A 2 3 ? 111.719 24.869 -28.275 1.000 135.820 1 10 1 +ATOM O O . GLY A A 2 3 ? 110.768 24.093 -28.268 1.000 134.380 1 11 1 +ATOM N N . GLN A A 3 4 ? 112.989 24.479 -28.392 1.000 134.310 1 12 1 +ATOM C CA . GLN A A 3 4 ? 113.468 23.113 -28.639 1.000 128.420 1 13 1 +ATOM C C . GLN A A 3 4 ? 113.556 22.956 -30.163 1.000 121.240 1 14 1 +ATOM O O . GLN A A 3 4 ? 113.552 23.977 -30.840 1.000 127.090 1 15 1 +ATOM C CB . GLN A A 3 4 ? 112.614 22.038 -27.919 1.000 132.340 1 16 1 +ATOM C CG . GLN A A 3 4 ? 113.028 21.943 -26.407 1.000 135.370 1 17 1 +ATOM C CD . GLN A A 3 4 ? 112.604 20.667 -25.677 1.000 138.260 1 18 1 +ATOM O OE1 . GLN A A 3 4 ? 112.836 19.543 -26.150 1.000 141.450 1 19 1 +ATOM N NE2 . GLN A A 3 4 ? 112.006 20.839 -24.497 1.000 139.310 1 20 1 +ATOM N N . GLN A A 4 5 ? 113.648 21.739 -30.710 1.000 124.970 1 21 1 +ATOM C CA . GLN A A 4 5 ? 113.808 21.534 -32.168 1.000 117.620 1 22 1 +ATOM C C . GLN A A 4 5 ? 114.778 22.519 -32.833 1.000 112.980 1 23 1 +ATOM O O . GLN A A 4 5 ? 114.677 23.727 -32.677 1.000 116.850 1 24 1 +ATOM C CB . GLN A A 4 5 ? 112.456 21.545 -32.905 1.000 121.870 1 25 1 +ATOM C CG . GLN A A 4 5 ? 111.763 20.153 -32.917 1.000 123.750 1 26 1 +ATOM C CD . GLN A A 4 5 ? 110.863 19.874 -34.145 1.000 123.650 1 27 1 +ATOM O OE1 . GLN A A 4 5 ? 110.040 20.712 -34.537 1.000 122.500 1 28 1 +ATOM N NE2 . GLN A A 4 5 ? 111.008 18.674 -34.737 1.000 122.090 1 29 1 +ATOM N N . TYR A A 5 6 ? 115.713 21.980 -33.598 1.000 109.460 1 30 1 +ATOM C CA . TYR A A 5 6 ? 116.743 22.770 -34.259 1.000 103.700 1 31 1 +ATOM C C . TYR A A 5 6 ? 116.348 23.366 -35.602 1.000 100.320 1 32 1 +ATOM O O . TYR A A 5 6 ? 115.530 22.799 -36.311 1.000 98.760 1 33 1 +ATOM C CB . TYR A A 5 6 ? 117.973 21.876 -34.402 1.000 104.580 1 34 1 +ATOM C CG . TYR A A 5 6 ? 119.003 22.282 -35.425 1.000 105.030 1 35 1 +ATOM C CD1 . TYR A A 5 6 ? 119.591 23.546 -35.395 1.000 106.020 1 36 1 +ATOM C CD2 . TYR A A 5 6 ? 119.450 21.366 -36.380 1.000 105.180 1 37 1 +ATOM C CE1 . TYR A A 5 6 ? 120.606 23.890 -36.289 1.000 106.990 1 38 1 +ATOM C CE2 . TYR A A 5 6 ? 120.461 21.694 -37.276 1.000 106.420 1 39 1 +ATOM C CZ . TYR A A 5 6 ? 121.039 22.958 -37.226 1.000 107.110 1 40 1 +ATOM O OH . TYR A A 5 6 ? 122.057 23.290 -38.095 1.000 107.500 1 41 1 +ATOM N N . SER A A 6 7 ? 116.921 24.519 -35.944 1.000 96.290 1 42 1 +ATOM C CA . SER A A 6 7 ? 116.626 25.161 -37.229 1.000 93.490 1 43 1 +ATOM C C . SER A A 6 7 ? 117.900 25.595 -37.944 1.000 91.900 1 44 1 +ATOM O O . SER A A 6 7 ? 118.767 26.246 -37.352 1.000 91.810 1 45 1 +ATOM C CB . SER A A 6 7 ? 115.732 26.388 -37.048 1.000 93.090 1 46 1 +ATOM O OG . SER A A 6 7 ? 116.503 27.521 -36.705 1.000 92.330 1 47 1 +ATOM N N . SER A A 7 8 ? 117.999 25.245 -39.224 1.000 89.750 1 48 1 +ATOM C CA . SER A A 7 8 ? 119.165 25.590 -40.036 1.000 87.320 1 49 1 +ATOM C C . SER A A 7 8 ? 119.224 27.089 -40.277 1.000 84.820 1 50 1 +ATOM O O . SER A A 7 8 ? 120.074 27.594 -41.008 1.000 84.020 1 51 1 +ATOM C CB . SER A A 7 8 ? 119.112 24.859 -41.383 1.000 88.180 1 52 1 +ATOM O OG . SER A A 7 8 ? 117.956 25.221 -42.117 1.000 88.850 1 53 1 +ATOM N N . ASP B B 1 3 ? 71.339 57.678 52.031 1.000 152.010 2 54 1 +ATOM C CA . ASP B B 1 3 ? 70.427 58.819 51.717 1.000 152.390 2 55 1 +ATOM C C . ASP B B 1 3 ? 70.144 58.821 50.222 1.000 151.960 2 56 1 +ATOM O O . ASP B B 1 3 ? 70.984 59.245 49.435 1.000 151.590 2 57 1 +ATOM C CB . ASP B B 1 3 ? 71.083 60.142 52.119 1.000 153.250 2 58 1 +ATOM C CG . ASP B B 1 3 ? 71.660 60.105 53.526 1.000 154.120 2 59 1 +ATOM O OD1 . ASP B B 1 3 ? 72.652 59.371 53.741 1.000 154.200 2 60 1 +ATOM O OD2 . ASP B B 1 3 ? 71.119 60.804 54.415 1.000 154.250 2 61 1 +ATOM N N . GLU B B 2 4 ? 68.956 58.362 49.837 1.000 151.910 2 62 1 +ATOM C CA . GLU B B 2 4 ? 68.584 58.274 48.425 1.000 152.090 2 63 1 +ATOM C C . GLU B B 2 4 ? 68.584 59.573 47.616 1.000 151.320 2 64 1 +ATOM O O . GLU B B 2 4 ? 67.786 59.730 46.686 1.000 150.840 2 65 1 +ATOM C CB . GLU B B 2 4 ? 67.218 57.585 48.274 1.000 153.600 2 66 1 +ATOM C CG . GLU B B 2 4 ? 66.035 58.328 48.890 1.000 155.740 2 67 1 +ATOM C CD . GLU B B 2 4 ? 64.690 57.699 48.526 1.000 156.760 2 68 1 +ATOM O OE1 . GLU B B 2 4 ? 64.487 56.498 48.819 1.000 156.940 2 69 1 +ATOM O OE2 . GLU B B 2 4 ? 63.835 58.409 47.947 1.000 157.060 2 70 1 diff --git a/test/input/no_title.cif b/test/input/no_title.cif new file mode 100644 index 0000000..56db457 --- /dev/null +++ b/test/input/no_title.cif @@ -0,0 +1,3 @@ +data_PDBDEV_00000025 +_entry.id PDBDEV_00000025 +_struct.entry_id PDBDEV_00000025 diff --git a/test/input/not_modeled.cif b/test/input/not_modeled.cif new file mode 100644 index 0000000..367ae17 --- /dev/null +++ b/test/input/not_modeled.cif @@ -0,0 +1,89 @@ +data_model +# +_exptl.method 'model, MODELLER Version 9.24 2020/08/21 11:54:31' +# +_modeller.version 9.24 +# +loop_ +_struct_asym.id +_struct_asym.entity_id +_struct_asym.details +A 1 ? +B 2 ? +# +loop_ +_entity_poly_seq.entity_id +_entity_poly_seq.num +_entity_poly_seq.mon_id +1 1 VAL +1 2 GLY +1 3 GLN +1 4 GLN +1 5 TYR +1 6 SER +1 7 SER +2 1 ASP +2 2 GLU +# +loop_ +_atom_site.group_PDB +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_alt_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.auth_asym_id +_atom_site.label_seq_id +_atom_site.auth_seq_id +_atom_site.pdbx_PDB_ins_code +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +_atom_site.label_entity_id +_atom_site.id +_atom_site.pdbx_PDB_model_num +ATOM N N . VAL A A 1 2 ? 115.846 27.965 -26.370 1.000 141.830 1 1 1 +ATOM C CA . VAL A A 1 2 ? 114.370 27.980 -26.088 1.000 143.490 1 2 1 +ATOM C C . VAL A A 1 2 ? 113.517 27.504 -27.287 1.000 143.910 1 3 1 +ATOM O O . VAL A A 1 2 ? 113.885 27.746 -28.441 1.000 146.600 1 4 1 +ATOM C CB . VAL A A 1 2 ? 113.901 29.406 -25.683 1.000 143.750 1 5 1 +ATOM C CG1 . VAL A A 1 2 ? 115.030 30.438 -25.931 1.000 144.590 1 6 1 +ATOM C CG2 . VAL A A 1 2 ? 112.669 29.783 -26.486 1.000 144.500 1 7 1 +ATOM N N . GLY A A 2 3 ? 112.371 26.869 -27.012 1.000 142.200 1 8 1 +ATOM C CA . GLY A A 2 3 ? 111.506 26.368 -28.075 1.000 137.530 1 9 1 +ATOM C C . GLY A A 2 3 ? 111.719 24.869 -28.275 1.000 135.820 1 10 1 +ATOM O O . GLY A A 2 3 ? 110.768 24.093 -28.268 1.000 134.380 1 11 1 +ATOM N N . GLN A A 3 4 ? 112.989 24.479 -28.392 1.000 134.310 1 12 1 +ATOM C CA . GLN A A 3 4 ? 113.468 23.113 -28.639 1.000 128.420 1 13 1 +ATOM C C . GLN A A 3 4 ? 113.556 22.956 -30.163 1.000 121.240 1 14 1 +ATOM O O . GLN A A 3 4 ? 113.552 23.977 -30.840 1.000 127.090 1 15 1 +ATOM C CB . GLN A A 3 4 ? 112.614 22.038 -27.919 1.000 132.340 1 16 1 +ATOM C CG . GLN A A 3 4 ? 113.028 21.943 -26.407 1.000 135.370 1 17 1 +ATOM C CD . GLN A A 3 4 ? 112.604 20.667 -25.677 1.000 138.260 1 18 1 +ATOM O OE1 . GLN A A 3 4 ? 112.836 19.543 -26.150 1.000 141.450 1 19 1 +ATOM N NE2 . GLN A A 3 4 ? 112.006 20.839 -24.497 1.000 139.310 1 20 1 +ATOM N N . GLN A A 4 5 ? 113.648 21.739 -30.710 1.000 124.970 1 21 1 +ATOM C CA . GLN A A 4 5 ? 113.808 21.534 -32.168 1.000 117.620 1 22 1 +ATOM C C . GLN A A 4 5 ? 114.778 22.519 -32.833 1.000 112.980 1 23 1 +ATOM O O . GLN A A 4 5 ? 114.677 23.727 -32.677 1.000 116.850 1 24 1 +ATOM C CB . GLN A A 4 5 ? 112.456 21.545 -32.905 1.000 121.870 1 25 1 +ATOM C CG . GLN A A 4 5 ? 111.763 20.153 -32.917 1.000 123.750 1 26 1 +ATOM C CD . GLN A A 4 5 ? 110.863 19.874 -34.145 1.000 123.650 1 27 1 +ATOM O OE1 . GLN A A 4 5 ? 110.040 20.712 -34.537 1.000 122.500 1 28 1 +ATOM N NE2 . GLN A A 4 5 ? 111.008 18.674 -34.737 1.000 122.090 1 29 1 +ATOM N N . SER A A 7 8 ? 117.999 25.245 -39.224 1.000 89.750 1 48 1 +ATOM C CA . SER A A 7 8 ? 119.165 25.590 -40.036 1.000 87.320 1 49 1 +ATOM C C . SER A A 7 8 ? 119.224 27.089 -40.277 1.000 84.820 1 50 1 +ATOM O O . SER A A 7 8 ? 120.074 27.594 -41.008 1.000 84.020 1 51 1 +ATOM C CB . SER A A 7 8 ? 119.112 24.859 -41.383 1.000 88.180 1 52 1 +ATOM O OG . SER A A 7 8 ? 117.956 25.221 -42.117 1.000 88.850 1 53 1 +ATOM N N . ASP B B 1 3 ? 71.339 57.678 52.031 1.000 152.010 2 54 1 +ATOM C CA . ASP B B 1 3 ? 70.427 58.819 51.717 1.000 152.390 2 55 1 +ATOM C C . ASP B B 1 3 ? 70.144 58.821 50.222 1.000 151.960 2 56 1 +ATOM O O . ASP B B 1 3 ? 70.984 59.245 49.435 1.000 151.590 2 57 1 +ATOM C CB . ASP B B 1 3 ? 71.083 60.142 52.119 1.000 153.250 2 58 1 +ATOM C CG . ASP B B 1 3 ? 71.660 60.105 53.526 1.000 154.120 2 59 1 +ATOM O OD1 . ASP B B 1 3 ? 72.652 59.371 53.741 1.000 154.200 2 60 1 +ATOM O OD2 . ASP B B 1 3 ? 71.119 60.804 54.415 1.000 154.250 2 61 1 diff --git a/test/input/struct_only.cif b/test/input/struct_only.cif new file mode 100644 index 0000000..fd8617c --- /dev/null +++ b/test/input/struct_only.cif @@ -0,0 +1,4 @@ +data_PDBDEV_00000025 +_entry.id PDBDEV_00000025 +_struct.entry_id PDBDEV_00000025 +_struct.title 'Architecture of Pol II(G) and molecular mechanism of transcription regulation by Gdown1' |