data_MD_SNFG
#
_pdbx_database_status.entry_id MD_SNFG
_pdbx_database_status.status_code .
_pdbx_database_status.status_code_sf ?
_pdbx_database_status.status_code_mr ?
_pdbx_database_status.status_code_cs ?
_pdbx_database_status.recvd_initial_deposition_date ?
_pdbx_database_status.status_code_nmr_data ?
_pdbx_database_status.deposit_site ?
_pdbx_database_status.process_site ?
_pdbx_database_status.SG_entry ?
_pdbx_database_status.pdb_format_compatible Y
_pdbx_database_status.methods_development_category ?
#
loop_
_entity.id
_entity.type
_entity.src_method
_entity.pdbx_description
_entity.formula_weight
_entity.pdbx_number_of_molecules
_entity.pdbx_ec
_entity.pdbx_mutation
_entity.pdbx_fragment
_entity.details
1 branched man "alpha-L-rhamnopyranose-(1-2)-alpha-L-rhamnopyranose" 310.297 1 ? ? ? ?
2 non-polymer syn ? ? 1 ? ? ? ?
3 non-polymer syn "1-(2,4-dihydroxyphenyl)-1,3-dihydro-2H-benzimidazol-2-one" 242.230 4 ? ? ? ?
#
loop_
_pdbx_nonpoly_scheme.asym_id
_pdbx_nonpoly_scheme.entity_id
_pdbx_nonpoly_scheme.mon_id
_pdbx_nonpoly_scheme.ndb_seq_num
_pdbx_nonpoly_scheme.pdb_seq_num
_pdbx_nonpoly_scheme.auth_seq_num
_pdbx_nonpoly_scheme.pdb_mon_id
_pdbx_nonpoly_scheme.auth_mon_id
_pdbx_nonpoly_scheme.pdb_strand_id
_pdbx_nonpoly_scheme.pdb_ins_code
B 2 ROH 1 1 1 ROH ROH ? .
C 3 MEX 1 4 4 MEX MEX ? .
D 3 MEX 1 5 5 MEX MEX ? .
E 3 MEX 1 6 6 MEX MEX ? .
F 3 MEX 1 7 7 MEX MEX ? .
#
loop_
_chem_comp.id
_chem_comp.type
_chem_comp.mon_nstd_flag
_chem_comp.name
_chem_comp.pdbx_synonyms
_chem_comp.formula
_chem_comp.formula_weight
MEX non-polymer . "1-(2,4-dihydroxyphenyl)-1,3-dihydro-2H-benzimidazol-2-one" ? "C13 H10 N2 O3" 242.230
RAM "L-saccharide, alpha linking" . alpha-L-rhamnopyranose "alpha-L-rhamnose; 6-deoxy-alpha-L-mannopyranose; L-rhamnose; rhamnose" "C6 H12 O5" 164.156
ROH non-polymer . "UNKNOWN LIGAND" ? ? ?
#
_struct_conn.id covale1
_struct_conn.conn_type_id covale
_struct_conn.pdbx_leaving_atom_flag both
_struct_conn.pdbx_PDB_id ?
_struct_conn.ptnr1_label_asym_id A
_struct_conn.ptnr1_label_comp_id RAM
_struct_conn.ptnr1_label_seq_id .
_struct_conn.ptnr1_label_atom_id O2
_struct_conn.pdbx_ptnr1_label_alt_id ?
_struct_conn.pdbx_ptnr1_PDB_ins_code ?
_struct_conn.pdbx_ptnr1_standard_comp_id ?
_struct_conn.ptnr1_symmetry 1_555
_struct_conn.ptnr2_label_asym_id A
_struct_conn.ptnr2_label_comp_id RAM
_struct_conn.ptnr2_label_seq_id .
_struct_conn.ptnr2_label_atom_id C1
_struct_conn.pdbx_ptnr2_label_alt_id ?
_struct_conn.pdbx_ptnr2_PDB_ins_code ?
_struct_conn.ptnr1_auth_asym_id ?
_struct_conn.ptnr1_auth_comp_id RAM
_struct_conn.ptnr1_auth_seq_id 1
_struct_conn.ptnr2_auth_asym_id ?
_struct_conn.ptnr2_auth_comp_id RAM
_struct_conn.ptnr2_auth_seq_id 2
_struct_conn.ptnr2_symmetry 1_555
_struct_conn.pdbx_ptnr3_label_atom_id ?
_struct_conn.pdbx_ptnr3_label_seq_id ?
_struct_conn.pdbx_ptnr3_label_comp_id ?
_struct_conn.pdbx_ptnr3_label_asym_id ?
_struct_conn.pdbx_ptnr3_label_alt_id ?
_struct_conn.pdbx_ptnr3_PDB_ins_code ?
_struct_conn.details ?
_struct_conn.pdbx_dist_value 1.529
_struct_conn.pdbx_value_order sing
_struct_conn.pdbx_role ?
#
loop_
_struct_asym.id
_struct_asym.pdbx_blank_PDB_chainid_flag
_struct_asym.pdbx_modified
_struct_asym.entity_id
_struct_asym.details
A N N 1 ?
B N N 2 ?
C N N 3 ?
D N N 3 ?
E N N 3 ?
F N N 3 ?
#
_atom_sites.entry_id MD_SNFG
_atom_sites.fract_transf_matrix[1][1] 1.000000
_atom_sites.fract_transf_matrix[1][2] 0.000000
_atom_sites.fract_transf_matrix[1][3] 0.000000
_atom_sites.fract_transf_matrix[2][1] 0.000000
_atom_sites.fract_transf_matrix[2][2] 1.000000
_atom_sites.fract_transf_matrix[2][3] 0.000000
_atom_sites.fract_transf_matrix[3][1] 0.000000
_atom_sites.fract_transf_matrix[3][2] 0.000000
_atom_sites.fract_transf_matrix[3][3] 1.000000
_atom_sites.fract_transf_vector[1] 0.00000
_atom_sites.fract_transf_vector[2] 0.00000
_atom_sites.fract_transf_vector[3] 0.00000
#
loop_
_pdbx_validate_close_contact.id
_pdbx_validate_close_contact.PDB_model_num
_pdbx_validate_close_contact.auth_atom_id_1
_pdbx_validate_close_contact.auth_asym_id_1
_pdbx_validate_close_contact.auth_comp_id_1
_pdbx_validate_close_contact.auth_seq_id_1
_pdbx_validate_close_contact.PDB_ins_code_1
_pdbx_validate_close_contact.label_alt_id_1
_pdbx_validate_close_contact.auth_atom_id_2
_pdbx_validate_close_contact.auth_asym_id_2
_pdbx_validate_close_contact.auth_comp_id_2
_pdbx_validate_close_contact.auth_seq_id_2
_pdbx_validate_close_contact.PDB_ins_code_2
_pdbx_validate_close_contact.label_alt_id_2
_pdbx_validate_close_contact.dist
1 1 O1 . ROH 1 ? ? C1 . RAM 1 ? ? 1.41
2 1 O4 . RAM 1 ? ? CH3 . MEX 7 ? ? 1.47
3 1 O3 . RAM 1 ? ? CH3 . MEX 6 ? ? 1.47
4 1 O4 . RAM 2 ? ? CH3 . MEX 5 ? ? 1.48
5 1 O3 . RAM 2 ? ? CH3 . MEX 4 ? ? 1.49
#
loop_
_pdbx_unobs_or_zero_occ_atoms.id
_pdbx_unobs_or_zero_occ_atoms.PDB_model_num
_pdbx_unobs_or_zero_occ_atoms.polymer_flag
_pdbx_unobs_or_zero_occ_atoms.occupancy_flag
_pdbx_unobs_or_zero_occ_atoms.auth_asym_id
_pdbx_unobs_or_zero_occ_atoms.auth_comp_id
_pdbx_unobs_or_zero_occ_atoms.auth_seq_id
_pdbx_unobs_or_zero_occ_atoms.PDB_ins_code
_pdbx_unobs_or_zero_occ_atoms.auth_atom_id
_pdbx_unobs_or_zero_occ_atoms.label_alt_id
_pdbx_unobs_or_zero_occ_atoms.label_asym_id
_pdbx_unobs_or_zero_occ_atoms.label_comp_id
_pdbx_unobs_or_zero_occ_atoms.label_seq_id
_pdbx_unobs_or_zero_occ_atoms.label_atom_id
1 1 N 1 . RAM 1 ? O1 ? A RAM 1 O1
2 1 N 1 . MEX 4 ? C1 ? C MEX 1 C1
3 1 N 1 . MEX 4 ? C2 ? C MEX 1 C2
4 1 N 1 . MEX 4 ? C3 ? C MEX 1 C3
5 1 N 1 . MEX 4 ? C4 ? C MEX 1 C4
6 1 N 1 . MEX 4 ? C5 ? C MEX 1 C5
7 1 N 1 . MEX 4 ? C6 ? C MEX 1 C6
8 1 N 1 . MEX 4 ? O7 ? C MEX 1 O7
9 1 N 1 . MEX 4 ? O8 ? C MEX 1 O8
10 1 N 1 . MEX 4 ? N9 ? C MEX 1 N9
11 1 N 1 . MEX 4 ? C10 ? C MEX 1 C10
12 1 N 1 . MEX 4 ? C11 ? C MEX 1 C11
13 1 N 1 . MEX 4 ? N12 ? C MEX 1 N12
14 1 N 1 . MEX 4 ? C13 ? C MEX 1 C13
15 1 N 1 . MEX 4 ? C14 ? C MEX 1 C14
16 1 N 1 . MEX 4 ? C15 ? C MEX 1 C15
17 1 N 1 . MEX 4 ? C16 ? C MEX 1 C16
18 1 N 1 . MEX 4 ? C17 ? C MEX 1 C17
19 1 N 1 . MEX 4 ? O18 ? C MEX 1 O18
20 1 N 1 . MEX 5 ? C1 ? D MEX 1 C1
21 1 N 1 . MEX 5 ? C2 ? D MEX 1 C2
22 1 N 1 . MEX 5 ? C3 ? D MEX 1 C3
23 1 N 1 . MEX 5 ? C4 ? D MEX 1 C4
24 1 N 1 . MEX 5 ? C5 ? D MEX 1 C5
25 1 N 1 . MEX 5 ? C6 ? D MEX 1 C6
26 1 N 1 . MEX 5 ? O7 ? D MEX 1 O7
27 1 N 1 . MEX 5 ? O8 ? D MEX 1 O8
28 1 N 1 . MEX 5 ? N9 ? D MEX 1 N9
29 1 N 1 . MEX 5 ? C10 ? D MEX 1 C10
30 1 N 1 . MEX 5 ? C11 ? D MEX 1 C11
31 1 N 1 . MEX 5 ? N12 ? D MEX 1 N12
32 1 N 1 . MEX 5 ? C13 ? D MEX 1 C13
33 1 N 1 . MEX 5 ? C14 ? D MEX 1 C14
34 1 N 1 . MEX 5 ? C15 ? D MEX 1 C15
35 1 N 1 . MEX 5 ? C16 ? D MEX 1 C16
36 1 N 1 . MEX 5 ? C17 ? D MEX 1 C17
37 1 N 1 . MEX 5 ? O18 ? D MEX 1 O18
38 1 N 1 . MEX 6 ? C1 ? E MEX 1 C1
39 1 N 1 . MEX 6 ? C2 ? E MEX 1 C2
40 1 N 1 . MEX 6 ? C3 ? E MEX 1 C3
41 1 N 1 . MEX 6 ? C4 ? E MEX 1 C4
42 1 N 1 . MEX 6 ? C5 ? E MEX 1 C5
43 1 N 1 . MEX 6 ? C6 ? E MEX 1 C6
44 1 N 1 . MEX 6 ? O7 ? E MEX 1 O7
45 1 N 1 . MEX 6 ? O8 ? E MEX 1 O8
46 1 N 1 . MEX 6 ? N9 ? E MEX 1 N9
47 1 N 1 . MEX 6 ? C10 ? E MEX 1 C10
48 1 N 1 . MEX 6 ? C11 ? E MEX 1 C11
49 1 N 1 . MEX 6 ? N12 ? E MEX 1 N12
50 1 N 1 . MEX 6 ? C13 ? E MEX 1 C13
51 1 N 1 . MEX 6 ? C14 ? E MEX 1 C14
52 1 N 1 . MEX 6 ? C15 ? E MEX 1 C15
53 1 N 1 . MEX 6 ? C16 ? E MEX 1 C16
54 1 N 1 . MEX 6 ? C17 ? E MEX 1 C17
55 1 N 1 . MEX 6 ? O18 ? E MEX 1 O18
56 1 N 1 . MEX 7 ? C1 ? F MEX 1 C1
57 1 N 1 . MEX 7 ? C2 ? F MEX 1 C2
58 1 N 1 . MEX 7 ? C3 ? F MEX 1 C3
59 1 N 1 . MEX 7 ? C4 ? F MEX 1 C4
60 1 N 1 . MEX 7 ? C5 ? F MEX 1 C5
61 1 N 1 . MEX 7 ? C6 ? F MEX 1 C6
62 1 N 1 . MEX 7 ? O7 ? F MEX 1 O7
63 1 N 1 . MEX 7 ? O8 ? F MEX 1 O8
64 1 N 1 . MEX 7 ? N9 ? F MEX 1 N9
65 1 N 1 . MEX 7 ? C10 ? F MEX 1 C10
66 1 N 1 . MEX 7 ? C11 ? F MEX 1 C11
67 1 N 1 . MEX 7 ? N12 ? F MEX 1 N12
68 1 N 1 . MEX 7 ? C13 ? F MEX 1 C13
69 1 N 1 . MEX 7 ? C14 ? F MEX 1 C14
70 1 N 1 . MEX 7 ? C15 ? F MEX 1 C15
71 1 N 1 . MEX 7 ? C16 ? F MEX 1 C16
72 1 N 1 . MEX 7 ? C17 ? F MEX 1 C17
73 1 N 1 . MEX 7 ? O18 ? F MEX 1 O18
#
loop_
_atom_type.symbol
C
H
O
#
_entry.id MD_SNFG
#
loop_
_pdbx_branch_scheme.asym_id
_pdbx_branch_scheme.entity_id
_pdbx_branch_scheme.mon_id
_pdbx_branch_scheme.num
_pdbx_branch_scheme.pdb_asym_id
_pdbx_branch_scheme.pdb_mon_id
_pdbx_branch_scheme.pdb_seq_num
_pdbx_branch_scheme.auth_asym_id
_pdbx_branch_scheme.auth_mon_id
_pdbx_branch_scheme.auth_seq_num
_pdbx_branch_scheme.hetero
A 1 RAM 1 . RAM 1 ? RAM 2 n
A 1 RAM 2 . RAM 2 ? RAM 3 n
#
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
RAM "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 LRhapa
RAM "COMMON NAME" GMML 1.0 a-L-rhamnopyranose
RAM "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-L-Rhap
RAM "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Rha
#
_pdbx_entity_branch.entity_id 1
_pdbx_entity_branch.type oligosaccharide
#
_pdbx_entity_branch_descriptor.ordinal 1
_pdbx_entity_branch_descriptor.entity_id 1
_pdbx_entity_branch_descriptor.descriptor LRhapa1-2LRhapa1-ROH
_pdbx_entity_branch_descriptor.type "Glycam Condensed Sequence"
_pdbx_entity_branch_descriptor.program GMML
_pdbx_entity_branch_descriptor.program_version 1.0
#
_pdbx_entity_branch_link.link_id 1
_pdbx_entity_branch_link.entity_id 1
_pdbx_entity_branch_link.entity_branch_list_num_1 2
_pdbx_entity_branch_link.comp_id_1 RAM
_pdbx_entity_branch_link.atom_id_1 C1
_pdbx_entity_branch_link.leaving_atom_id_1 O1
_pdbx_entity_branch_link.entity_branch_list_num_2 1
_pdbx_entity_branch_link.comp_id_2 RAM
_pdbx_entity_branch_link.atom_id_2 O2
_pdbx_entity_branch_link.leaving_atom_id_2 HO2
_pdbx_entity_branch_link.value_order sing
_pdbx_entity_branch_link.details ?
#
loop_
_pdbx_entity_branch_list.entity_id
_pdbx_entity_branch_list.comp_id
_pdbx_entity_branch_list.num
_pdbx_entity_branch_list.hetero
1 RAM 1 n
1 RAM 2 n
#
loop_
_pdbx_entity_nonpoly.entity_id
_pdbx_entity_nonpoly.name
_pdbx_entity_nonpoly.comp_id
2 ? ROH
3 "1-(2,4-dihydroxyphenyl)-1,3-dihydro-2H-benzimidazol-2-one" MEX
#
_struct_conn_type.id covale
_struct_conn_type.criteria ?
_struct_conn_type.reference ?
#
loop_
_atom_site.group_PDB
_atom_site.id
_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.label_entity_id
_atom_site.label_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.pdbx_formal_charge
_atom_site.auth_seq_id
_atom_site.auth_comp_id
_atom_site.auth_asym_id
_atom_site.auth_atom_id
_atom_site.pdbx_PDB_model_num
HETATM 1 C C1 . RAM A 1 . ? 9.020 24.320 21.570 1.00 0.00 ? 1 RAM ? C1 1
HETATM 2 C C2 . RAM A 1 . ? 8.120 25.470 21.920 1.00 0.00 ? 1 RAM ? C2 1
HETATM 3 C C3 . RAM A 1 . ? 7.170 25.160 23.100 1.00 0.00 ? 1 RAM ? C3 1
HETATM 4 C C4 . RAM A 1 . ? 7.880 24.410 24.270 1.00 0.00 ? 1 RAM ? C4 1
HETATM 5 C C5 . RAM A 1 . ? 8.790 23.270 23.880 1.00 0.00 ? 1 RAM ? C5 1
HETATM 6 C C6 . RAM A 1 . ? 9.830 22.690 24.910 1.00 0.00 ? 1 RAM ? C6 1
HETATM 7 O O2 . RAM A 1 . ? 9.000 26.730 22.100 1.00 0.00 ? 1 RAM ? O2 1
HETATM 8 O O3 . RAM A 1 . ? 6.500 26.420 23.580 1.00 0.00 ? 1 RAM ? O3 1
HETATM 9 O O4 . RAM A 1 . ? 6.900 23.990 25.320 1.00 0.00 ? 1 RAM ? O4 1
HETATM 10 O O5 . RAM A 1 . ? 9.670 23.800 22.790 1.00 0.00 ? 1 RAM ? O5 1
HETATM 11 H H1 . RAM A 1 . ? 9.840 24.620 20.920 1.00 0.00 ? 1 RAM ? H1 1
HETATM 12 H H2 . RAM A 1 . ? 7.470 25.590 21.050 1.00 0.00 ? 1 RAM ? H2 1
HETATM 13 H H3 . RAM A 1 . ? 6.350 24.510 22.810 1.00 0.00 ? 1 RAM ? H3 1
HETATM 14 H H4 . RAM A 1 . ? 8.590 25.120 24.700 1.00 0.00 ? 1 RAM ? H4 1
HETATM 15 H H5 . RAM A 1 . ? 8.200 22.480 23.420 1.00 0.00 ? 1 RAM ? H5 1
HETATM 16 H H61 . RAM A 1 . ? 10.310 21.810 24.500 1.00 0.00 ? 1 RAM ? H61 1
HETATM 17 H H62 . RAM A 1 . ? 9.290 22.280 25.760 1.00 0.00 ? 1 RAM ? H62 1
HETATM 18 H H63 . RAM A 1 . ? 10.610 23.370 25.270 1.00 0.00 ? 1 RAM ? H63 1
HETATM 19 C C1 . RAM A 1 . ? 8.980 27.690 20.910 1.00 0.00 ? 2 RAM ? C1 1
HETATM 20 C C2 . RAM A 1 . ? 9.560 29.110 21.280 1.00 0.00 ? 2 RAM ? C2 1
HETATM 21 C C3 . RAM A 1 . ? 11.080 29.060 21.400 1.00 0.00 ? 2 RAM ? C3 1
HETATM 22 C C4 . RAM A 1 . ? 11.780 28.460 20.130 1.00 0.00 ? 2 RAM ? C4 1
HETATM 23 C C5 . RAM A 1 . ? 11.170 27.080 19.910 1.00 0.00 ? 2 RAM ? C5 1
HETATM 24 C C6 . RAM A 1 . ? 11.730 26.340 18.720 1.00 0.00 ? 2 RAM ? C6 1
HETATM 25 O O2 . RAM A 1 . ? 9.230 30.040 20.230 1.00 0.00 ? 2 RAM ? O2 1
HETATM 26 O O3 . RAM A 1 . ? 11.600 30.430 21.480 1.00 0.00 ? 2 RAM ? O3 1
HETATM 27 O O4 . RAM A 1 . ? 13.220 28.370 20.540 1.00 0.00 ? 2 RAM ? O4 1
HETATM 28 O O5 . RAM A 1 . ? 9.670 27.140 19.720 1.00 0.00 ? 2 RAM ? O5 1
HETATM 29 H H1 . RAM A 1 . ? 7.930 27.890 20.660 1.00 0.00 ? 2 RAM ? H1 1
HETATM 30 H H2 . RAM A 1 . ? 9.050 29.440 22.190 1.00 0.00 ? 2 RAM ? H2 1
HETATM 31 H H3 . RAM A 1 . ? 11.410 28.490 22.270 1.00 0.00 ? 2 RAM ? H3 1
HETATM 32 H H4 . RAM A 1 . ? 11.660 29.060 19.230 1.00 0.00 ? 2 RAM ? H4 1
HETATM 33 H H5 . RAM A 1 . ? 11.440 26.440 20.750 1.00 0.00 ? 2 RAM ? H5 1
HETATM 34 H H61 . RAM A 1 . ? 12.810 26.400 18.640 1.00 0.00 ? 2 RAM ? H61 1
HETATM 35 H H62 . RAM A 1 . ? 11.390 26.740 17.770 1.00 0.00 ? 2 RAM ? H62 1
HETATM 36 H H63 . RAM A 1 . ? 11.340 25.320 18.780 1.00 0.00 ? 2 RAM ? H63 1
HETATM 37 H H2O . RAM A 1 . ? 9.580 30.870 20.560 1.00 0.00 ? 2 RAM ? H2O 1
HETATM 38 H HO1 . ROH B 2 . ? 8.820 22.600 20.680 1.00 0.00 ? 1 ROH ? HO1 1
HETATM 39 O O1 . ROH B 2 . ? 8.250 23.350 20.890 1.00 0.00 ? 1 ROH ? O1 1
HETATM 40 H H2 . MEX C 3 . ? 13.300 29.990 22.640 1.00 0.00 ? 4 MEX ? H2 1
HETATM 41 H H1 . MEX C 3 . ? 12.540 31.610 23.070 1.00 0.00 ? 4 MEX ? H1 1
HETATM 42 H H3 . MEX C 3 . ? 11.970 30.040 23.580 1.00 0.00 ? 4 MEX ? H3 1
HETATM 43 C CH3 . MEX C 3 . ? 12.390 30.580 22.740 1.00 0.00 ? 4 MEX ? CH3 1
HETATM 44 H H2 . MEX D 3 . ? 15.060 28.920 20.130 1.00 0.00 ? 5 MEX ? H2 1
HETATM 45 H H1 . MEX D 3 . ? 14.160 28.310 18.660 1.00 0.00 ? 5 MEX ? H1 1
HETATM 46 H H3 . MEX D 3 . ? 13.790 29.960 19.330 1.00 0.00 ? 5 MEX ? H3 1
HETATM 47 C CH3 . MEX D 3 . ? 14.140 28.950 19.540 1.00 0.00 ? 5 MEX ? CH3 1
HETATM 48 H H2 . MEX E 3 . ? 5.390 26.850 21.820 1.00 0.00 ? 6 MEX ? H2 1
HETATM 49 H H1 . MEX E 3 . ? 4.540 25.940 23.220 1.00 0.00 ? 6 MEX ? H1 1
HETATM 50 H H3 . MEX E 3 . ? 4.780 27.640 23.240 1.00 0.00 ? 6 MEX ? H3 1
HETATM 51 C CH3 . MEX E 3 . ? 5.230 26.710 22.890 1.00 0.00 ? 6 MEX ? CH3 1
HETATM 52 H H2 . MEX F 3 . ? 6.550 21.890 25.080 1.00 0.00 ? 7 MEX ? H2 1
HETATM 53 H H1 . MEX F 3 . ? 5.450 22.800 26.120 1.00 0.00 ? 7 MEX ? H1 1
HETATM 54 H H3 . MEX F 3 . ? 5.400 22.870 24.290 1.00 0.00 ? 7 MEX ? H3 1
HETATM 55 C CH3 . MEX F 3 . ? 6.010 22.830 25.190 1.00 0.00 ? 7 MEX ? CH3 1
#