Ticket #1007: water.cif

File water.cif, 1.8 KB (added by Greg Couch, 8 years ago)
Line 
1data_3FX2
2#
3loop_
4_entity.id
5_entity.type
6_entity.src_method
7_entity.pdbx_description
8_entity.formula_weight
9_entity.pdbx_number_of_molecules
10_entity.details
113 water nat water 18.015 253 ?
12#
13loop_
14_chem_comp.id
15_chem_comp.type
16_chem_comp.mon_nstd_flag
17_chem_comp.name
18_chem_comp.pdbx_synonyms
19_chem_comp.formula
20_chem_comp.formula_weight
21HOH NON-POLYMER . WATER ? 'H2 O' 18.015
22#
23loop_
24_atom_site.group_PDB
25_atom_site.id
26_atom_site.type_symbol
27_atom_site.label_atom_id
28_atom_site.label_alt_id
29_atom_site.label_comp_id
30_atom_site.label_asym_id
31_atom_site.label_entity_id
32_atom_site.label_seq_id
33_atom_site.pdbx_PDB_ins_code
34_atom_site.Cartn_x
35_atom_site.Cartn_y
36_atom_site.Cartn_z
37_atom_site.occupancy
38_atom_site.B_iso_or_equiv
39_atom_site.Cartn_x_esd
40_atom_site.Cartn_y_esd
41_atom_site.Cartn_z_esd
42_atom_site.occupancy_esd
43_atom_site.B_iso_or_equiv_esd
44_atom_site.pdbx_formal_charge
45_atom_site.auth_seq_id
46_atom_site.auth_comp_id
47_atom_site.auth_asym_id
48_atom_site.auth_atom_id
49_atom_site.pdbx_PDB_model_num
50HETATM 1134 O O . HOH C 3 . ? 35.713 15.029 104.298 0.50 27.80 ? ? ? ? ? ? 150 HOH A O 1
51HETATM 1134 O O . HOH D 3 . ? 36.713 16.029 106.298 0.50 27.80 ? ? ? ? ? ? 151 HOH B O 1
52#
53loop_
54_pdbx_nonpoly_scheme.asym_id
55_pdbx_nonpoly_scheme.entity_id
56_pdbx_nonpoly_scheme.mon_id
57_pdbx_nonpoly_scheme.ndb_seq_num
58_pdbx_nonpoly_scheme.pdb_seq_num
59_pdbx_nonpoly_scheme.auth_seq_num
60_pdbx_nonpoly_scheme.pdb_mon_id
61_pdbx_nonpoly_scheme.auth_mon_id
62_pdbx_nonpoly_scheme.pdb_strand_id
63_pdbx_nonpoly_scheme.pdb_ins_code
64C 3 HOH 1 150 1 HOH HOH A .
65D 3 HOH 1 150 1 HOH HOH B .
66#
67loop_
68_pdbx_entity_nonpoly.entity_id
69_pdbx_entity_nonpoly.name
70_pdbx_entity_nonpoly.comp_id
713 water HOH
72#