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443d_final.cif
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data_443D
#
_entry.id 443D
#
_audit_conform.dict_name mmcif_pdbx
_audit_conform.dict_version ?
#
loop_
_pdbx_entity_nonpoly.entity_id
_pdbx_entity_nonpoly.name
_pdbx_entity_nonpoly.comp_id
2 2'-(3-IODOPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BIBENZIMIDAZOLE IA
3 'MAGNESIUM ION' MG
4 water HOH
#
_pdbx_entity_src_syn.entity_id 1
_pdbx_entity_src_syn.pdbx_src_id 1
#
loop_
_struct_ref_seq.align_id
_struct_ref_seq.db_align_beg
_struct_ref_seq.db_align_end
_struct_ref_seq.ref_id
_struct_ref_seq.seq_align_beg
_struct_ref_seq.seq_align_end
_struct_ref_seq.pdbx_PDB_id_code
_struct_ref_seq.pdbx_strand_id
_struct_ref_seq.pdbx_db_accession
_struct_ref_seq.pdbx_auth_seq_align_beg
_struct_ref_seq.pdbx_auth_seq_align_end
1 1 12 1 0 0 443D A 443D 1 12
2 13 24 1 0 0 443D B 443D 13 24
#
_struct_ref.id 1
_struct_ref.db_code 443D
_struct_ref.db_name PDB
_struct_ref.entity_id 1
_struct_ref.pdbx_db_accession 443D
#
_entity_poly.entity_id 1
_entity_poly.pdbx_seq_one_letter_code CGCGAATTCGCG
_entity_poly.pdbx_seq_one_letter_code_can CGCGAATTCGCG
_entity_poly.nstd_monomer no
_entity_poly.pdbx_strand_id A,B
_entity_poly.nstd_linkage no
_entity_poly.type polyribonucleotide
#
loop_
_entity.id
_entity.type
_entity.src_method
_entity.pdbx_description
_entity.pdbx_number_of_molecules
_entity.details
_entity.pdbx_mutation
_entity.pdbx_fragment
_entity.pdbx_ec
_entity.formula_weight
1 polymer syn 'DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3')' 2 ? ? ? ? ?
2 non-polymer syn 2'-(3-IODOPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE 1 ? ? ? ? ?
3 non-polymer syn 'MAGNESIUM ION' 2 ? ? ? ? ?
4 water nat water 37 ? ? ? ? ?
#
_exptl.entry_id 443D
_exptl.method 'X-RAY DIFFRACTION'
_exptl.crystals_number 1
#
loop_
_citation_author.citation_id
_citation_author.name
_citation_author.ordinal
primary 'Squire, C.J.' 1
primary 'Baker, L.J.' 2
primary 'Clark, G.R.' 3
primary 'Martin, R.F.' 4
primary 'White, J.' 5
1 'Clark, G.R.' 6
1 'Squire, C.J.' 7
1 'Baker, L.J.' 8
1 'Martin, R.F.' 9
1 'White, J.' 10
#
loop_
_citation.id
_citation.title
_citation.journal_abbrev
_citation.journal_volume
_citation.page_first
_citation.year
_citation.journal_id_ISSN
_citation.pdbx_database_id_PubMed
_citation.pdbx_database_id_DOI
primary
;STRUCTURES OF M-IODO HOECHST-DNA COMPLEXES IN CRYSTALS WITH REDUCED SOLVENT CONTENT: IMPLICATIONS FOR MINOR GROOVE BINDER DRUG DESIGN.
;
'NUCLEIC ACIDS RES.' 28 1252 2000 0305-1048 10666470 10.1093/NAR/28.5.1252
1 'INTERMOLECULAR INTERACTIONS AND WATER STRUCTURE IN A CONDENSED PHASE B-DNA CRYSTAL' 'NUCLEIC ACIDS RES.' 28 1259 2000
0305-1048 ? 10.1093/NAR/28.5.1259
#
loop_
_audit_author.pdbx_ordinal
_audit_author.name
1 'Squire, C.J.'
2 'Baker, L.J.'
3 'Clark, G.R.'
4 'Martin, R.F.'
5 'White, J.'
#
loop_
_struct_conn.id
_struct_conn.conn_type_id
_struct_conn.ptnr1_label_asym_id
_struct_conn.ptnr1_label_comp_id
_struct_conn.ptnr1_label_seq_id
_struct_conn.ptnr2_label_asym_id
_struct_conn.ptnr2_label_comp_id
_struct_conn.ptnr2_label_seq_id
_struct_conn.ptnr1_label_atom_id
_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
_struct_conn.ptnr2_label_atom_id
_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
_struct_conn.ptnr1_auth_seq_id
_struct_conn.ptnr2_auth_asym_id
_struct_conn.ptnr2_auth_comp_id
_struct_conn.ptnr2_auth_seq_id
_struct_conn.ptnr2_symmetry
_struct_conn.pdbx_dist_value
metalc1 metalc E MG . B DC 11 MG ? ? ? 1_555 OP1 ? ? B MG 27 B DC 23 1_555 2.47
metalc2 metalc E MG . B DT 7 MG ? ? ? 1_555 OP1 ? ? B MG 27 B DT 19 4_645 2.65
metalc3 metalc E MG . A DG 10 MG ? ? ? 1_555 OP2 ? ? B MG 27 A DG 10 2_654 2.78
#
loop_
_atom_site.id
_atom_site.auth_asym_id
_atom_site.label_alt_id
_atom_site.label_asym_id
_atom_site.label_atom_id
_atom_site.label_comp_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.type_symbol
_atom_site.group_PDB
_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_atom_id
_atom_site.pdbx_PDB_model_num
1 A . A O5' DC 1 1 O ATOM ? 4.277 15.564 6.008 1.00 23.23 ? 1 DC O5' 1
2 A . A C5' DC 1 1 C ATOM ? 4.086 15.101 7.341 1.00 18.29 ? 1 DC C5' 1
3 A . A C4' DC 1 1 C ATOM ? 3.038 14.013 7.387 1.00 16.53 ? 1 DC C4' 1
4 A . A C3' DC 1 1 C ATOM ? 2.760 13.508 8.795 1.00 15.57 ? 1 DC C3' 1
5 A . A O3' DC 1 1 O ATOM ? 1.362 13.246 8.890 1.00 16.12 ? 1 DC O3' 1
6 A . A C2' DC 1 1 C ATOM ? 3.621 12.265 8.898 1.00 14.83 ? 1 DC C2' 1
7 A . A C1' DC 1 1 C ATOM ? 3.591 11.715 7.478 1.00 14.60 ? 1 DC C1' 1
8 A . A O4' DC 1 1 O ATOM ? 3.419 12.840 6.627 1.00 15.06 ? 1 DC O4' 1
9 A . A N1 DC 1 1 N ATOM ? 4.798 11.012 7.019 1.00 13.34 ? 1 DC N1 1
10 A . A C6 DC 1 1 C ATOM ? 6.029 11.573 7.202 1.00 13.12 ? 1 DC C6 1
11 A . A C5 DC 1 1 C ATOM ? 7.135 11.005 6.702 1.00 13.18 ? 1 DC C5 1
12 A . A C4 DC 1 1 C ATOM ? 6.980 9.781 5.990 1.00 12.92 ? 1 DC C4 1
13 A . A N4 DC 1 1 N ATOM ? 8.043 9.152 5.500 1.00 12.69 ? 1 DC N4 1
14 A . A N3 DC 1 1 N ATOM ? 5.781 9.207 5.832 1.00 12.26 ? 1 DC N3 1
15 A . A C2 DC 1 1 C ATOM ? 4.667 9.818 6.297 1.00 13.39 ? 1 DC C2 1
16 A . A O2 DC 1 1 O ATOM ? 3.542 9.311 6.165 1.00 13.15 ? 1 DC O2 1
17 A . A P DG 1 2 P ATOM ? 0.697 13.025 10.310 1.00 18.24 ? 2 DG P 1
18 A . A OP1 DG 1 2 O ATOM ? -0.742 13.313 10.191 1.00 18.06 ? 2 DG OP1 1
19 A . A O5' DG 1 2 O ATOM ? 0.867 11.455 10.501 1.00 15.97 ? 2 DG O5' 1
20 A . A C5' DG 1 2 C ATOM ? 0.041 10.533 9.810 1.00 15.22 ? 2 DG C5' 1
21 A . A C4' DG 1 2 C ATOM ? 0.500 9.147 10.191 1.00 14.71 ? 2 DG C4' 1
22 A . A C3' DG 1 2 C ATOM ? 0.648 8.936 11.703 1.00 14.65 ? 2 DG C3' 1
23 A . A O3' DG 1 2 O ATOM ? -0.065 7.746 11.996 1.00 16.15 ? 2 DG O3' 1
24 A . A C2' DG 1 2 C ATOM ? 2.150 8.845 11.918 1.00 14.13 ? 2 DG C2' 1
25 A . A C1' DG 1 2 C ATOM ? 2.610 8.288 10.588 1.00 13.06 ? 2 DG C1' 1
26 A . A O4' DG 1 2 O ATOM ? 1.816 8.924 9.618 1.00 13.69 ? 2 DG O4' 1
27 A . A N9 DG 1 2 N ATOM ? 4.004 8.524 10.248 1.00 11.93 ? 2 DG N9 1
28 A . A C4 DG 1 2 C ATOM ? 4.786 7.697 9.486 1.00 11.46 ? 2 DG C4 1
29 A . A C5 DG 1 2 C ATOM ? 6.024 8.302 9.432 1.00 11.71 ? 2 DG C5 1
30 A . A N7 DG 1 2 N ATOM ? 6.030 9.474 10.171 1.00 12.13 ? 2 DG N7 1
31 A . A C8 DG 1 2 C ATOM ? 4.802 9.583 10.608 1.00 12.57 ? 2 DG C8 1
32 A . A N3 DG 1 2 N ATOM ? 4.388 6.537 8.917 1.00 10.71 ? 2 DG N3 1
33 A . A C2 DG 1 2 C ATOM ? 5.380 5.933 8.276 1.00 10.89 ? 2 DG C2 1
34 A . A N2 DG 1 2 N ATOM ? 5.160 4.763 7.668 1.00 11.13 ? 2 DG N2 1
35 A . A N1 DG 1 2 N ATOM ? 6.653 6.444 8.189 1.00 10.94 ? 2 DG N1 1
36 A . A C6 DG 1 2 C ATOM ? 7.077 7.648 8.747 1.00 11.84 ? 2 DG C6 1
37 A . A O6 DG 1 2 O ATOM ? 8.254 8.021 8.611 1.00 12.95 ? 2 DG O6 1
38 A . A OP2 DG 1 2 O ATOM ? 1.548 13.620 11.355 1.00 18.05 ? 2 DG OP2 1
39 A . A P DC 1 3 P ATOM ? -0.386 7.308 13.462 1.00 18.12 ? 3 DC P 1
40 A . A OP1 DC 1 3 O ATOM ? -1.824 7.603 13.719 1.00 21.18 ? 3 DC OP1 1
41 A . A O5' DC 1 3 O ATOM ? -0.506 5.746 13.260 1.00 19.93 ? 3 DC O5' 1
42 A . A C5' DC 1 3 C ATOM ? 0.447 4.872 13.765 1.00 19.28 ? 3 DC C5' 1
43 A . A C4' DC 1 3 C ATOM ? 0.997 4.038 12.635 1.00 18.04 ? 3 DC C4' 1
44 A . A C3' DC 1 3 C ATOM ? 1.740 2.863 13.241 1.00 17.47 ? 3 DC C3' 1
45 A . A O3' DC 1 3 O ATOM ? 0.903 1.730 13.064 1.00 17.56 ? 3 DC O3' 1
46 A . A C2' DC 1 3 C ATOM ? 3.051 2.782 12.489 1.00 17.09 ? 3 DC C2' 1
47 A . A C1' DC 1 3 C ATOM ? 3.175 4.100 11.747 1.00 15.86 ? 3 DC C1' 1
48 A . A O4' DC 1 3 O ATOM ? 1.960 4.812 11.879 1.00 16.96 ? 3 DC O4' 1
49 A . A N1 DC 1 3 N ATOM ? 4.280 4.993 12.113 1.00 14.57 ? 3 DC N1 1
50 A . A C6 DC 1 3 C ATOM ? 4.100 6.085 12.912 1.00 13.94 ? 3 DC C6 1
51 A . A C5 DC 1 3 C ATOM ? 5.089 6.959 13.120 1.00 14.57 ? 3 DC C5 1
52 A . A C4 DC 1 3 C ATOM ? 6.364 6.649 12.574 1.00 14.45 ? 3 DC C4 1
53 A . A N4 DC 1 3 N ATOM ? 7.393 7.467 12.770 1.00 14.41 ? 3 DC N4 1
54 A . A N3 DC 1 3 N ATOM ? 6.558 5.559 11.823 1.00 13.12 ? 3 DC N3 1
55 A . A C2 DC 1 3 C ATOM ? 5.531 4.715 11.576 1.00 14.16 ? 3 DC C2 1
56 A . A O2 DC 1 3 O ATOM ? 5.667 3.691 10.894 1.00 13.91 ? 3 DC O2 1
57 A . A OP2 DC 1 3 O ATOM ? 0.638 7.816 14.391 1.00 17.51 ? 3 DC OP2 1
58 A . A P DG 1 4 P ATOM ? 0.884 0.608 14.175 1.00 21.01 ? 4 DG P 1
59 A . A OP1 DG 1 4 O ATOM ? -0.359 -0.158 13.978 1.00 22.21 ? 4 DG OP1 1
60 A . A O5' DG 1 4 O ATOM ? 2.174 -0.273 13.852 1.00 19.68 ? 4 DG O5' 1
61 A . A C5' DG 1 4 C ATOM ? 2.302 -0.981 12.604 1.00 17.94 ? 4 DG C5' 1
62 A . A C4' DG 1 4 C ATOM ? 3.652 -1.654 12.479 1.00 16.39 ? 4 DG C4' 1
63 A . A C3' DG 1 4 C ATOM ? 4.011 -2.621 13.604 1.00 16.14 ? 4 DG C3' 1
64 A . A O3' DG 1 4 O ATOM ? 4.806 -3.666 13.015 1.00 15.65 ? 4 DG O3' 1
65 A . A C2' DG 1 4 C ATOM ? 4.782 -1.749 14.580 1.00 15.13 ? 4 DG C2' 1
66 A . A C1' DG 1 4 C ATOM ? 5.512 -0.781 13.650 1.00 15.31 ? 4 DG C1' 1
67 A . A O4' DG 1 4 O ATOM ? 4.716 -0.672 12.457 1.00 16.34 ? 4 DG O4' 1
68 A . A N9 DG 1 4 N ATOM ? 5.757 0.568 14.158 1.00 14.74 ? 4 DG N9 1
69 A . A C4 DG 1 4 C ATOM ? 6.847 1.343 13.847 1.00 12.90 ? 4 DG C4 1
70 A . A C5 DG 1 4 C ATOM ? 6.651 2.540 14.498 1.00 12.39 ? 4 DG C5 1
71 A . A N7 DG 1 4 N ATOM ? 5.439 2.540 15.175 1.00 13.79 ? 4 DG N7 1
72 A . A C8 DG 1 4 C ATOM ? 4.939 1.354 14.939 1.00 13.13 ? 4 DG C8 1
73 A . A N3 DG 1 4 N ATOM ? 7.901 0.951 13.098 1.00 12.53 ? 4 DG N3 1
74 A . A C2 DG 1 4 C ATOM ? 8.845 1.882 13.044 1.00 12.26 ? 4 DG C2 1
75 A . A N2 DG 1 4 N ATOM ? 9.961 1.653 12.342 1.00 12.72 ? 4 DG N2 1
76 A . A N1 DG 1 4 N ATOM ? 8.732 3.113 13.635 1.00 12.04 ? 4 DG N1 1
77 A . A C6 DG 1 4 C ATOM ? 7.657 3.538 14.411 1.00 11.53 ? 4 DG C6 1
78 A . A O6 DG 1 4 O ATOM ? 7.658 4.671 14.904 1.00 11.50 ? 4 DG O6 1
79 A . A OP2 DG 1 4 O ATOM ? 1.205 1.227 15.478 1.00 21.12 ? 4 DG OP2 1
80 A . A P DA 1 5 P ATOM ? 5.248 -4.933 13.879 1.00 16.53 ? 5 DA P 1
81 A . A OP1 DA 1 5 O ATOM ? 5.274 -6.119 12.973 1.00 17.18 ? 5 DA OP1 1
82 A . A OP2 DA 1 5 O ATOM ? 4.493 -4.934 15.170 1.00 14.41 ? 5 DA OP2 1
83 A . A O5' DA 1 5 O ATOM ? 6.749 -4.584 14.280 1.00 13.34 ? 5 DA O5' 1
84 A . A C5' DA 1 5 C ATOM ? 7.724 -4.602 13.249 1.00 12.56 ? 5 DA C5' 1
85 A . A C4' DA 1 5 C ATOM ? 9.076 -4.184 13.763 1.00 11.73 ? 5 DA C4' 1
86 A . A C3' DA 1 5 C ATOM ? 9.653 -4.921 14.980 1.00 10.97 ? 5 DA C3' 1
87 A . A O3' DA 1 5 O ATOM ? 10.997 -5.152 14.563 1.00 12.21 ? 5 DA O3' 1
88 A . A C2' DA 1 5 C ATOM ? 9.514 -3.905 16.101 1.00 10.66 ? 5 DA C2' 1
89 A . A C1' DA 1 5 C ATOM ? 9.673 -2.601 15.343 1.00 10.08 ? 5 DA C1' 1
90 A . A O4' DA 1 5 O ATOM ? 9.007 -2.791 14.121 1.00 11.10 ? 5 DA O4' 1
91 A . A N9 DA 1 5 N ATOM ? 9.097 -1.430 15.995 1.00 8.92 ? 5 DA N9 1
92 A . A C4 DA 1 5 C ATOM ? 9.632 -0.165 16.050 1.00 8.89 ? 5 DA C4 1
93 A . A C5 DA 1 5 C ATOM ? 8.744 0.589 16.794 1.00 8.64 ? 5 DA C5 1
94 A . A N7 DA 1 5 N ATOM ? 7.652 -0.177 17.175 1.00 9.26 ? 5 DA N7 1
95 A . A C8 DA 1 5 C ATOM ? 7.905 -1.359 16.664 1.00 9.41 ? 5 DA C8 1
96 A . A N3 DA 1 5 N ATOM ? 10.803 0.249 15.528 1.00 8.68 ? 5 DA N3 1
97 A . A C2 DA 1 5 C ATOM ? 11.002 1.543 15.792 1.00 9.21 ? 5 DA C2 1
98 A . A N1 DA 1 5 N ATOM ? 10.228 2.400 16.479 1.00 8.49 ? 5 DA N1 1
99 A . A C6 DA 1 5 C ATOM ? 9.065 1.946 17.000 1.00 8.90 ? 5 DA C6 1
100 A . A N6 DA 1 5 N ATOM ? 8.298 2.795 17.683 1.00 8.75 ? 5 DA N6 1
101 A . A P DA 1 6 P ATOM ? 12.144 -5.768 15.516 1.00 12.54 ? 6 DA P 1
102 A . A OP1 DA 1 6 O ATOM ? 12.888 -6.756 14.714 1.00 13.92 ? 6 DA OP1 1
103 A . A OP2 DA 1 6 O ATOM ? 11.600 -6.088 16.842 1.00 11.48 ? 6 DA OP2 1
104 A . A O5' DA 1 6 O ATOM ? 13.129 -4.539 15.697 1.00 12.02 ? 6 DA O5' 1
105 A . A C5' DA 1 6 C ATOM ? 13.774 -3.943 14.565 1.00 11.30 ? 6 DA C5' 1
106 A . A C4' DA 1 6 C ATOM ? 14.774 -2.912 15.029 1.00 11.03 ? 6 DA C4' 1
107 A . A C3' DA 1 6 C ATOM ? 15.772 -3.388 16.088 1.00 10.99 ? 6 DA C3' 1
108 A . A O3' DA 1 6 O ATOM ? 17.011 -2.758 15.774 1.00 12.14 ? 6 DA O3' 1
109 A . A C2' DA 1 6 C ATOM ? 15.193 -2.870 17.394 1.00 10.25 ? 6 DA C2' 1
110 A . A C1' DA 1 6 C ATOM ? 14.461 -1.600 16.972 1.00 10.05 ? 6 DA C1' 1
111 A . A O4' DA 1 6 O ATOM ? 14.069 -1.788 15.615 1.00 10.28 ? 6 DA O4' 1
112 A . A N9 DA 1 6 N ATOM ? 13.252 -1.316 17.738 1.00 9.34 ? 6 DA N9 1
113 A . A C4 DA 1 6 C ATOM ? 12.899 -0.109 18.289 1.00 9.39 ? 6 DA C4 1
114 A . A C5 DA 1 6 C ATOM ? 11.657 -0.303 18.862 1.00 8.93 ? 6 DA C5 1
115 A . A N7 DA 1 6 N ATOM ? 11.240 -1.615 18.696 1.00 9.21 ? 6 DA N7 1
116 A . A C8 DA 1 6 C ATOM ? 12.214 -2.168 18.015 1.00 9.26 ? 6 DA C8 1
117 A . A N3 DA 1 6 N ATOM ? 13.610 1.034 18.267 1.00 9.06 ? 6 DA N3 1
118 A . A C2 DA 1 6 C ATOM ? 12.953 2.004 18.900 1.00 8.93 ? 6 DA C2 1
119 A . A N1 DA 1 6 N ATOM ? 11.760 1.963 19.511 1.00 8.88 ? 6 DA N1 1
120 A . A C6 DA 1 6 C ATOM ? 11.060 0.803 19.492 1.00 9.23 ? 6 DA C6 1
121 A . A N6 DA 1 6 N ATOM ? 9.864 0.760 20.088 1.00 8.98 ? 6 DA N6 1
122 A . A P DT 1 7 P ATOM ? 18.353 -3.093 16.567 1.00 13.21 ? 7 DT P 1
123 A . A OP1 DT 1 7 O ATOM ? 19.464 -2.839 15.637 1.00 13.39 ? 7 DT OP1 1
124 A . A O5' DT 1 7 O ATOM ? 18.386 -1.985 17.715 1.00 12.63 ? 7 DT O5' 1
125 A . A C5' DT 1 7 C ATOM ? 18.562 -0.604 17.329 1.00 12.16 ? 7 DT C5' 1
126 A . A C4' DT 1 7 C ATOM ? 18.354 0.296 18.520 1.00 11.33 ? 7 DT C4' 1
127 A . A C3' DT 1 7 C ATOM ? 19.284 0.034 19.704 1.00 11.59 ? 7 DT C3' 1
128 A . A O3' DT 1 7 O ATOM ? 20.164 1.164 19.727 1.00 13.26 ? 7 DT O3' 1
129 A . A C2' DT 1 7 C ATOM ? 18.356 -0.095 20.909 1.00 10.98 ? 7 DT C2' 1
130 A . A C1' DT 1 7 C ATOM ? 17.071 0.518 20.407 1.00 10.73 ? 7 DT C1' 1
131 A . A O4' DT 1 7 O ATOM ? 17.012 0.181 19.028 1.00 10.63 ? 7 DT O4' 1
132 A . A N1 DT 1 7 N ATOM ? 15.824 0.070 21.011 1.00 10.57 ? 7 DT N1 1
133 A . A C6 DT 1 7 C ATOM ? 15.425 -1.245 20.870 1.00 10.42 ? 7 DT C6 1
134 A . A C5 DT 1 7 C ATOM ? 14.254 -1.713 21.314 1.00 10.56 ? 7 DT C5 1
135 A . A C7 DT 1 7 C ATOM ? 13.842 -3.148 21.185 1.00 11.13 ? 7 DT C7 1
136 A . A C4 DT 1 7 C ATOM ? 13.352 -0.786 21.958 1.00 10.67 ? 7 DT C4 1
137 A . A N3 DT 1 7 N ATOM ? 13.816 0.509 22.068 1.00 10.95 ? 7 DT N3 1
138 A . A C2 DT 1 7 C ATOM ? 15.006 1.003 21.601 1.00 10.62 ? 7 DT C2 1
139 A . A O2 DT 1 7 O ATOM ? 15.325 2.175 21.740 1.00 11.11 ? 7 DT O2 1
140 A . A O4 DT 1 7 O ATOM ? 12.240 -1.067 22.384 1.00 10.76 ? 7 DT O4 1
141 A . A OP2 DT 1 7 O ATOM ? 18.188 -4.395 17.231 1.00 12.82 ? 7 DT OP2 1
142 A . A P DT 1 8 P ATOM ? 21.420 1.199 20.702 1.00 15.04 ? 8 DT P 1
143 A . A OP1 DT 1 8 O ATOM ? 22.340 2.245 20.172 1.00 16.07 ? 8 DT OP1 1
144 A . A O5' DT 1 8 O ATOM ? 20.816 1.757 22.058 1.00 13.78 ? 8 DT O5' 1
145 A . A C5' DT 1 8 C ATOM ? 20.330 3.088 22.126 1.00 14.92 ? 8 DT C5' 1
146 A . A C4' DT 1 8 C ATOM ? 19.663 3.317 23.458 1.00 14.92 ? 8 DT C4' 1
147 A . A C3' DT 1 8 C ATOM ? 20.478 2.879 24.683 1.00 16.00 ? 8 DT C3' 1
148 A . A O3' DT 1 8 O ATOM ? 20.802 4.058 25.412 1.00 18.55 ? 8 DT O3' 1
149 A . A C2' DT 1 8 C ATOM ? 19.529 1.998 25.478 1.00 15.58 ? 8 DT C2' 1
150 A . A C1' DT 1 8 C ATOM ? 18.170 2.310 24.878 1.00 14.60 ? 8 DT C1' 1
151 A . A O4' DT 1 8 O ATOM ? 18.431 2.569 23.514 1.00 14.29 ? 8 DT O4' 1
152 A . A N1 DT 1 8 N ATOM ? 17.177 1.224 24.953 1.00 13.57 ? 8 DT N1 1
153 A . A C6 DT 1 8 C ATOM ? 17.474 -0.027 24.451 1.00 13.45 ? 8 DT C6 1
154 A . A C5 DT 1 8 C ATOM ? 16.608 -1.053 24.455 1.00 12.86 ? 8 DT C5 1
155 A . A C7 DT 1 8 C ATOM ? 16.953 -2.416 23.942 1.00 12.40 ? 8 DT C7 1
156 A . A C4 DT 1 8 C ATOM ? 15.293 -0.833 25.008 1.00 12.85 ? 8 DT C4 1
157 A . A N3 DT 1 8 N ATOM ? 15.055 0.448 25.473 1.00 13.79 ? 8 DT N3 1
158 A . A C2 DT 1 8 C ATOM ? 15.936 1.502 25.483 1.00 14.72 ? 8 DT C2 1
159 A . A O2 DT 1 8 O ATOM ? 15.637 2.600 25.941 1.00 15.88 ? 8 DT O2 1
160 A . A O4 DT 1 8 O ATOM ? 14.396 -1.671 25.041 1.00 12.68 ? 8 DT O4 1
161 A . A OP2 DT 1 8 O ATOM ? 21.883 -0.164 20.920 1.00 15.39 ? 8 DT OP2 1
162 A . A P DC 1 9 P ATOM ? 21.834 4.013 26.641 1.00 21.04 ? 9 DC P 1
163 A . A OP1 DC 1 9 O ATOM ? 22.469 5.346 26.738 1.00 22.35 ? 9 DC OP1 1
164 A . A O5' DC 1 9 O ATOM ? 20.884 3.781 27.893 1.00 19.82 ? 9 DC O5' 1
165 A . A C5' DC 1 9 C ATOM ? 19.853 4.740 28.214 1.00 19.24 ? 9 DC C5' 1
166 A . A C4' DC 1 9 C ATOM ? 18.972 4.142 29.278 1.00 20.31 ? 9 DC C4' 1
167 A . A C3' DC 1 9 C ATOM ? 19.766 3.558 30.453 1.00 20.62 ? 9 DC C3' 1
168 A . A O3' DC 1 9 O ATOM ? 19.247 3.934 31.706 1.00 22.12 ? 9 DC O3' 1
169 A . A C2' DC 1 9 C ATOM ? 19.453 2.070 30.407 1.00 20.04 ? 9 DC C2' 1
170 A . A C1' DC 1 9 C ATOM ? 18.102 2.077 29.706 1.00 18.82 ? 9 DC C1' 1
171 A . A O4' DC 1 9 O ATOM ? 18.224 3.038 28.703 1.00 19.60 ? 9 DC O4' 1
172 A . A N1 DC 1 9 N ATOM ? 17.704 0.790 29.106 1.00 17.40 ? 9 DC N1 1
173 A . A C6 DC 1 9 C ATOM ? 18.622 -0.008 28.485 1.00 16.64 ? 9 DC C6 1
174 A . A C5 DC 1 9 C ATOM ? 18.295 -1.228 28.046 1.00 16.34 ? 9 DC C5 1
175 A . A C4 DC 1 9 C ATOM ? 16.958 -1.668 28.251 1.00 16.06 ? 9 DC C4 1
176 A . A N4 DC 1 9 N ATOM ? 16.574 -2.865 27.817 1.00 15.82 ? 9 DC N4 1
177 A . A N3 DC 1 9 N ATOM ? 16.052 -0.899 28.867 1.00 15.78 ? 9 DC N3 1
178 A . A C2 DC 1 9 C ATOM ? 16.399 0.334 29.311 1.00 17.97 ? 9 DC C2 1
179 A . A O2 DC 1 9 O ATOM ? 15.589 1.075 29.883 1.00 17.48 ? 9 DC O2 1
180 A . A OP2 DC 1 9 O ATOM ? 22.640 2.780 26.606 1.00 18.95 ? 9 DC OP2 1
181 A . A P DG 1 10 P ATOM ? 20.064 4.860 32.720 1.00 22.07 ? 10 DG P 1
182 A . A OP1 DG 1 10 O ATOM ? 20.412 6.100 32.024 1.00 24.98 ? 10 DG OP1 1
183 A . A O5' DG 1 10 O ATOM ? 18.907 5.158 33.778 1.00 22.91 ? 10 DG O5' 1
184 A . A C5' DG 1 10 C ATOM ? 17.663 5.725 33.341 1.00 21.36 ? 10 DG C5' 1
185 A . A C4' DG 1 10 C ATOM ? 16.505 4.974 33.955 1.00 22.01 ? 10 DG C4' 1
186 A . A C3' DG 1 10 C ATOM ? 16.689 4.671 35.440 1.00 22.48 ? 10 DG C3' 1
187 A . A O3' DG 1 10 O ATOM ? 15.422 4.574 36.059 1.00 25.07 ? 10 DG O3' 1
188 A . A C2' DG 1 10 C ATOM ? 17.165 3.237 35.440 1.00 21.15 ? 10 DG C2' 1
189 A . A C1' DG 1 10 C ATOM ? 16.326 2.683 34.312 1.00 19.90 ? 10 DG C1' 1
190 A . A O4' DG 1 10 O ATOM ? 16.338 3.684 33.313 1.00 20.03 ? 10 DG O4' 1
191 A . A N9 DG 1 10 N ATOM ? 16.780 1.433 33.711 1.00 18.38 ? 10 DG N9 1
192 A . A C4 DG 1 10 C ATOM ? 15.977 0.404 33.278 1.00 17.21 ? 10 DG C4 1
193 A . A C5 DG 1 10 C ATOM ? 16.838 -0.563 32.804 1.00 17.29 ? 10 DG C5 1
194 A . A N7 DG 1 10 N ATOM ? 18.158 -0.146 32.916 1.00 18.90 ? 10 DG N7 1
195 A . A C8 DG 1 10 C ATOM ? 18.076 1.034 33.477 1.00 18.46 ? 10 DG C8 1
196 A . A N3 DG 1 10 N ATOM ? 14.624 0.386 33.313 1.00 15.54 ? 10 DG N3 1
197 A . A C2 DG 1 10 C ATOM ? 14.130 -0.760 32.857 1.00 16.12 ? 10 DG C2 1
198 A . A N2 DG 1 10 N ATOM ? 12.807 -0.952 32.824 1.00 15.70 ? 10 DG N2 1
199 A . A N1 DG 1 10 N ATOM ? 14.905 -1.775 32.355 1.00 16.96 ? 10 DG N1 1
200 A . A C6 DG 1 10 C ATOM ? 16.296 -1.765 32.279 1.00 16.75 ? 10 DG C6 1
201 A . A O6 DG 1 10 O ATOM ? 16.896 -2.724 31.775 1.00 17.95 ? 10 DG O6 1
202 A . A OP2 DG 1 10 O ATOM ? 21.116 4.044 33.345 1.00 24.33 ? 10 DG OP2 1
203 A . A P DC 1 11 P ATOM ? 15.020 5.527 37.234 1.00 24.03 ? 11 DC P 1
204 A . A OP1 DC 1 11 O ATOM ? 14.976 6.909 36.717 1.00 27.29 ? 11 DC OP1 1
205 A . A O5' DC 1 11 O ATOM ? 13.483 5.147 37.385 1.00 20.57 ? 11 DC O5' 1
206 A . A C5' DC 1 11 C ATOM ? 12.588 5.322 36.285 1.00 17.34 ? 11 DC C5' 1
207 A . A C4' DC 1 11 C ATOM ? 11.532 4.242 36.313 1.00 16.05 ? 11 DC C4' 1
208 A . A C3' DC 1 11 C ATOM ? 10.948 3.954 37.697 1.00 14.97 ? 11 DC C3' 1
209 A . A O3' DC 1 11 O ATOM ? 9.561 3.772 37.475 1.00 14.73 ? 11 DC O3' 1
210 A . A C2' DC 1 11 C ATOM ? 11.634 2.673 38.121 1.00 14.97 ? 11 DC C2' 1
211 A . A C1' DC 1 11 C ATOM ? 11.820 1.949 36.802 1.00 14.31 ? 11 DC C1' 1
212 A . A O4' DC 1 11 O ATOM ? 12.103 2.989 35.862 1.00 15.44 ? 11 DC O4' 1
213 A . A N1 DC 1 11 N ATOM ? 12.954 1.006 36.768 1.00 13.26 ? 11 DC N1 1
214 A . A C6 DC 1 11 C ATOM ? 14.195 1.450 37.132 1.00 12.72 ? 11 DC C6 1
215 A . A C5 DC 1 11 C ATOM ? 15.264 0.653 37.071 1.00 12.41 ? 11 DC C5 1
216 A . A C4 DC 1 11 C ATOM ? 15.075 -0.664 36.571 1.00 12.53 ? 11 DC C4 1
217 A . A N4 DC 1 11 N ATOM ? 16.106 -1.497 36.494 1.00 13.02 ? 11 DC N4 1
218 A . A N3 DC 1 11 N ATOM ? 13.863 -1.121 36.227 1.00 12.42 ? 11 DC N3 1
219 A . A C2 DC 1 11 C ATOM ? 12.783 -0.304 36.296 1.00 13.40 ? 11 DC C2 1
220 A . A O2 DC 1 11 O ATOM ? 11.649 -0.685 35.946 1.00 13.26 ? 11 DC O2 1
221 A . A OP2 DC 1 11 O ATOM ? 15.851 5.143 38.404 1.00 23.87 ? 11 DC OP2 1
222 A . A P DG 1 12 P ATOM ? 8.538 3.428 38.639 1.00 14.82 ? 12 DG P 1
223 A . A OP1 DG 1 12 O ATOM ? 7.274 4.089 38.260 1.00 15.00 ? 12 DG OP1 1
224 A . A O5' DG 1 12 O ATOM ? 8.365 1.857 38.445 1.00 14.03 ? 12 DG O5' 1
225 A . A C5' DG 1 12 C ATOM ? 7.623 1.320 37.332 1.00 13.05 ? 12 DG C5' 1
226 A . A C4' DG 1 12 C ATOM ? 6.993 0.008 37.738 1.00 12.34 ? 12 DG C4' 1
227 A . A C3' DG 1 12 C ATOM ? 6.255 0.026 39.072 1.00 12.13 ? 12 DG C3' 1
228 A . A O3' DG 1 12 O ATOM ? 5.115 -0.823 38.906 1.00 13.63 ? 12 DG O3' 1
229 A . A C2' DG 1 12 C ATOM ? 7.299 -0.469 40.063 1.00 12.02 ? 12 DG C2' 1
230 A . A C1' DG 1 12 C ATOM ? 8.182 -1.397 39.235 1.00 12.18 ? 12 DG C1' 1
231 A . A O4' DG 1 12 O ATOM ? 7.978 -1.043 37.863 1.00 12.61 ? 12 DG O4' 1
232 A . A N9 DG 1 12 N ATOM ? 9.623 -1.354 39.459 1.00 11.14 ? 12 DG N9 1
233 A . A C4 DG 1 12 C ATOM ? 10.486 -2.403 39.271 1.00 10.72 ? 12 DG C4 1
234 A . A C5 DG 1 12 C ATOM ? 11.752 -1.873 39.406 1.00 10.72 ? 12 DG C5 1
235 A . A N7 DG 1 12 N ATOM ? 11.690 -0.514 39.677 1.00 11.20 ? 12 DG N7 1
236 A . A C8 DG 1 12 C ATOM ? 10.410 -0.244 39.664 1.00 10.93 ? 12 DG C8 1
237 A . A N3 DG 1 12 N ATOM ? 10.128 -3.681 39.016 1.00 10.29 ? 12 DG N3 1
238 A . A C2 DG 1 12 C ATOM ? 11.179 -4.483 38.925 1.00 10.42 ? 12 DG C2 1
239 A . A N2 DG 1 12 N ATOM ? 10.998 -5.788 38.696 1.00 9.76 ? 12 DG N2 1
240 A . A N1 DG 1 12 N ATOM ? 12.477 -4.052 39.061 1.00 10.55 ? 12 DG N1 1
241 A . A C6 DG 1 12 C ATOM ? 12.870 -2.735 39.292 1.00 11.01 ? 12 DG C6 1
242 A . A O6 DG 1 12 O ATOM ? 14.074 -2.457 39.414 1.00 11.17 ? 12 DG O6 1
243 A . A OP2 DG 1 12 O ATOM ? 9.156 3.644 39.964 1.00 14.61 ? 12 DG OP2 1
244 B . B O5' DC 1 1 O ATOM ? 18.449 -10.297 38.771 1.00 27.35 ? 13 DC O5' 1
245 B . B C5' DC 1 1 C ATOM ? 17.686 -11.350 39.372 1.00 23.53 ? 13 DC C5' 1
246 B . B C4' DC 1 1 C ATOM ? 16.240 -11.330 38.929 1.00 20.92 ? 13 DC C4' 1
247 B . B C3' DC 1 1 C ATOM ? 16.010 -11.615 37.450 1.00 19.22 ? 13 DC C3' 1
248 B . B O3' DC 1 1 O ATOM ? 14.890 -12.494 37.403 1.00 17.93 ? 13 DC O3' 1
249 B . B C2' DC 1 1 C ATOM ? 15.740 -10.238 36.857 1.00 17.94 ? 13 DC C2' 1
250 B . B C1' DC 1 1 C ATOM ? 15.098 -9.475 38.013 1.00 18.15 ? 13 DC C1' 1
251 B . B O4' DC 1 1 O ATOM ? 15.608 -10.055 39.204 1.00 18.27 ? 13 DC O4' 1
252 B . B N1 DC 1 1 N ATOM ? 15.408 -8.035 38.061 1.00 16.08 ? 13 DC N1 1
253 B . B C6 DC 1 1 C ATOM ? 16.703 -7.608 37.974 1.00 16.83 ? 13 DC C6 1
254 B . B C5 DC 1 1 C ATOM ? 17.008 -6.306 38.015 1.00 16.57 ? 13 DC C5 1
255 B . B C4 DC 1 1 C ATOM ? 15.943 -5.386 38.242 1.00 16.46 ? 13 DC C4 1
256 B . B N4 DC 1 1 N ATOM ? 16.191 -4.086 38.347 1.00 16.76 ? 13 DC N4 1
257 B . B N3 DC 1 1 N ATOM ? 14.678 -5.799 38.385 1.00 14.62 ? 13 DC N3 1
258 B . B C2 DC 1 1 C ATOM ? 14.378 -7.115 38.299 1.00 15.55 ? 13 DC C2 1
259 B . B O2 DC 1 1 O ATOM ? 13.217 -7.529 38.423 1.00 14.14 ? 13 DC O2 1
260 B . B P DG 1 2 P ATOM ? 14.431 -13.160 36.024 1.00 17.91 ? 14 DG P 1
261 B . B OP1 DG 1 2 O ATOM ? 13.646 -14.372 36.352 1.00 19.36 ? 14 DG OP1 1
262 B . B O5' DG 1 2 O ATOM ? 13.403 -12.092 35.438 1.00 14.48 ? 14 DG O5' 1
263 B . B C5' DG 1 2 C ATOM ? 12.131 -11.925 36.042 1.00 14.28 ? 14 DG C5' 1
264 B . B C4' DG 1 2 C ATOM ? 11.440 -10.748 35.395 1.00 13.98 ? 14 DG C4' 1
265 B . B C3' DG 1 2 C ATOM ? 11.282 -10.845 33.876 1.00 13.84 ? 14 DG C3' 1
266 B . B O3' DG 1 2 O ATOM ? 9.866 -10.880 33.669 1.00 16.04 ? 14 DG O3' 1
267 B . B C2' DG 1 2 C ATOM ? 11.981 -9.604 33.333 1.00 13.66 ? 14 DG C2' 1
268 B . B C1' DG 1 2 C ATOM ? 12.053 -8.682 34.533 1.00 12.17 ? 14 DG C1' 1
269 B . B O4' DG 1 2 O ATOM ? 12.199 -9.550 35.645 1.00 12.76 ? 14 DG O4' 1
270 B . B N9 DG 1 2 N ATOM ? 13.173 -7.741 34.544 1.00 11.42 ? 14 DG N9 1
271 B . B C4 DG 1 2 C ATOM ? 13.129 -6.401 34.854 1.00 10.73 ? 14 DG C4 1
272 B . B C5 DG 1 2 C ATOM ? 14.430 -5.955 34.756 1.00 10.80 ? 14 DG C5 1
273 B . B N7 DG 1 2 N ATOM ? 15.283 -6.997 34.417 1.00 11.68 ? 14 DG N7 1
274 B . B C8 DG 1 2 C ATOM ? 14.494 -8.034 34.303 1.00 11.42 ? 14 DG C8 1
275 B . B N3 DG 1 2 N ATOM ? 12.015 -5.690 35.138 1.00 9.78 ? 14 DG N3 1
276 B . B C2 DG 1 2 C ATOM ? 12.291 -4.420 35.409 1.00 9.75 ? 14 DG C2 1
277 B . B N2 DG 1 2 N ATOM ? 11.302 -3.576 35.722 1.00 9.41 ? 14 DG N2 1
278 B . B N1 DG 1 2 N ATOM ? 13.551 -3.882 35.325 1.00 10.46 ? 14 DG N1 1
279 B . B C6 DG 1 2 C ATOM ? 14.711 -4.593 35.022 1.00 10.48 ? 14 DG C6 1
280 B . B O6 DG 1 2 O ATOM ? 15.804 -4.009 34.976 1.00 10.77 ? 14 DG O6 1
281 B . B OP2 DG 1 2 O ATOM ? 15.582 -13.191 35.102 1.00 17.65 ? 14 DG OP2 1
282 B . B P DC 1 3 P ATOM ? 9.243 -11.024 32.208 1.00 17.00 ? 15 DC P 1
283 B . B OP1 DC 1 3 O ATOM ? 7.894 -11.595 32.345 1.00 17.62 ? 15 DC OP1 1
284 B . B O5' DC 1 3 O ATOM ? 9.014 -9.514 31.774 1.00 16.78 ? 15 DC O5' 1
285 B . B C5' DC 1 3 C ATOM ? 8.308 -8.652 32.656 1.00 14.73 ? 15 DC C5' 1
286 B . B C4' DC 1 3 C ATOM ? 8.592 -7.218 32.295 1.00 14.15 ? 15 DC C4' 1
287 B . B C3' DC 1 3 C ATOM ? 8.409 -6.838 30.830 1.00 14.32 ? 15 DC C3' 1
288 B . B O3' DC 1 3 O ATOM ? 7.026 -6.564 30.635 1.00 15.56 ? 15 DC O3' 1
289 B . B C2' DC 1 3 C ATOM ? 9.284 -5.602 30.708 1.00 14.14 ? 15 DC C2' 1
290 B . B C1' DC 1 3 C ATOM ? 10.194 -5.650 31.935 1.00 13.97 ? 15 DC C1' 1
291 B . B O4' DC 1 3 O ATOM ? 9.954 -6.892 32.575 1.00 13.83 ? 15 DC O4' 1
292 B . B N1 DC 1 3 N ATOM ? 11.614 -5.577 31.621 1.00 12.42 ? 15 DC N1 1
293 B . B C6 DC 1 3 C ATOM ? 12.298 -6.666 31.165 1.00 12.63 ? 15 DC C6 1
294 B . B C5 DC 1 3 C ATOM ? 13.596 -6.585 30.853 1.00 12.95 ? 15 DC C5 1
295 B . B C4 DC 1 3 C ATOM ? 14.258 -5.346 31.096 1.00 12.17 ? 15 DC C4 1
296 B . B N4 DC 1 3 N ATOM ? 15.560 -5.220 30.854 1.00 12.77 ? 15 DC N4 1
297 B . B N3 DC 1 3 N ATOM ? 13.601 -4.283 31.567 1.00 11.59 ? 15 DC N3 1
298 B . B C2 DC 1 3 C ATOM ? 12.275 -4.368 31.832 1.00 12.34 ? 15 DC C2 1
299 B . B O2 DC 1 3 O ATOM ? 11.624 -3.396 32.240 1.00 11.55 ? 15 DC O2 1
300 B . B OP2 DC 1 3 O ATOM ? 10.274 -11.593 31.315 1.00 16.57 ? 15 DC OP2 1
301 B . B P DG 1 4 P ATOM ? 6.428 -6.376 29.179 1.00 17.01 ? 16 DG P 1
302 B . B OP1 DG 1 4 O ATOM ? 5.049 -6.892 29.196 1.00 19.54 ? 16 DG OP1 1
303 B . B O5' DG 1 4 O ATOM ? 6.370 -4.792 29.035 1.00 15.76 ? 16 DG O5' 1
304 B . B C5' DG 1 4 C ATOM ? 5.783 -3.993 30.082 1.00 15.38 ? 16 DG C5' 1
305 B . B C4' DG 1 4 C ATOM ? 6.166 -2.541 29.943 1.00 14.99 ? 16 DG C4' 1
306 B . B C3' DG 1 4 C ATOM ? 5.796 -1.920 28.591 1.00 14.54 ? 16 DG C3' 1
307 B . B O3' DG 1 4 O ATOM ? 5.693 -0.511 28.729 1.00 17.05 ? 16 DG O3' 1
308 B . B C2' DG 1 4 C ATOM ? 7.055 -2.111 27.786 1.00 13.52 ? 16 DG C2' 1
309 B . B C1' DG 1 4 C ATOM ? 8.145 -1.913 28.848 1.00 13.17 ? 16 DG C1' 1
310 B . B O4' DG 1 4 O ATOM ? 7.608 -2.402 30.072 1.00 13.33 ? 16 DG O4' 1
311 B . B N9 DG 1 4 N ATOM ? 9.400 -2.607 28.589 1.00 12.07 ? 16 DG N9 1
312 B . B C4 DG 1 4 C ATOM ? 10.664 -2.118 28.820 1.00 12.13 ? 16 DG C4 1
313 B . B C5 DG 1 4 C ATOM ? 11.526 -3.081 28.343 1.00 11.53 ? 16 DG C5 1
314 B . B N7 DG 1 4 N ATOM ? 10.824 -4.146 27.798 1.00 12.05 ? 16 DG N7 1
315 B . B C8 DG 1 4 C ATOM ? 9.569 -3.798 27.919 1.00 11.82 ? 16 DG C8 1
316 B . B N3 DG 1 4 N ATOM ? 10.961 -0.949 29.429 1.00 12.34 ? 16 DG N3 1
317 B . B C2 DG 1 4 C ATOM ? 12.272 -0.757 29.525 1.00 11.64 ? 16 DG C2 1
318 B . B N2 DG 1 4 N ATOM ? 12.745 0.366 30.075 1.00 11.77 ? 16 DG N2 1
319 B . B N1 DG 1 4 N ATOM ? 13.205 -1.657 29.084 1.00 11.50 ? 16 DG N1 1
320 B . B C6 DG 1 4 C ATOM ? 12.922 -2.876 28.473 1.00 11.47 ? 16 DG C6 1
321 B . B O6 DG 1 4 O ATOM ? 13.842 -3.629 28.137 1.00 11.45 ? 16 DG O6 1
322 B . B OP2 DG 1 4 O ATOM ? 7.417 -6.859 28.180 1.00 17.40 ? 16 DG OP2 1
323 B . B P DA 1 5 P ATOM ? 4.562 0.345 28.031 1.00 17.59 ? 17 DA P 1
324 B . B OP1 DA 1 5 O ATOM ? 3.312 0.163 28.795 1.00 18.62 ? 17 DA OP1 1
325 B . B OP2 DA 1 5 O ATOM ? 4.563 0.072 26.563 1.00 17.18 ? 17 DA OP2 1
326 B . B O5' DA 1 5 O ATOM ? 5.094 1.814 28.317 1.00 15.83 ? 17 DA O5' 1
327 B . B C5' DA 1 5 C ATOM ? 5.265 2.263 29.673 1.00 16.48 ? 17 DA C5' 1
328 B . B C4' DA 1 5 C ATOM ? 6.309 3.352 29.700 1.00 17.22 ? 17 DA C4' 1
329 B . B C3' DA 1 5 C ATOM ? 6.066 4.356 28.582 1.00 18.60 ? 17 DA C3' 1
330 B . B O3' DA 1 5 O ATOM ? 6.292 5.672 29.029 1.00 19.95 ? 17 DA O3' 1
331 B . B C2' DA 1 5 C ATOM ? 7.014 3.918 27.485 1.00 18.57 ? 17 DA C2' 1
332 B . B C1' DA 1 5 C ATOM ? 8.168 3.282 28.240 1.00 19.14 ? 17 DA C1' 1
333 B . B O4' DA 1 5 O ATOM ? 7.640 2.803 29.477 1.00 18.09 ? 17 DA O4' 1
334 B . B N9 DA 1 5 N ATOM ? 8.751 2.142 27.535 1.00 17.60 ? 17 DA N9 1
335 B . B C4 DA 1 5 C ATOM ? 10.090 1.903 27.334 1.00 15.97 ? 17 DA C4 1
336 B . B C5 DA 1 5 C ATOM ? 10.159 0.733 26.605 1.00 15.03 ? 17 DA C5 1
337 B . B N7 DA 1 5 N ATOM ? 8.887 0.242 26.345 1.00 15.17 ? 17 DA N7 1
338 B . B C8 DA 1 5 C ATOM ? 8.093 1.127 26.891 1.00 17.10 ? 17 DA C8 1
339 B . B N3 DA 1 5 N ATOM ? 11.123 2.651 27.762 1.00 15.33 ? 17 DA N3 1
340 B . B C2 DA 1 5 C ATOM ? 12.280 2.129 27.357 1.00 14.50 ? 17 DA C2 1
341 B . B N1 DA 1 5 N ATOM ? 12.505 1.002 26.661 1.00 14.16 ? 17 DA N1 1
342 B . B C6 DA 1 5 C ATOM ? 11.440 0.274 26.249 1.00 14.49 ? 17 DA C6 1
343 B . B N6 DA 1 5 N ATOM ? 11.660 -0.855 25.578 1.00 14.06 ? 17 DA N6 1
344 B . B P DA 1 6 P ATOM ? 5.967 6.914 28.041 1.00 22.55 ? 18 DA P 1
345 B . B OP1 DA 1 6 O ATOM ? 5.386 7.989 28.876 1.00 26.92 ? 18 DA OP1 1
346 B . B OP2 DA 1 6 O ATOM ? 5.229 6.402 26.862 1.00 23.88 ? 18 DA OP2 1
347 B . B O5' DA 1 6 O ATOM ? 7.415 7.269 27.472 1.00 19.67 ? 18 DA O5' 1
348 B . B C5' DA 1 6 C ATOM ? 8.459 7.651 28.361 1.00 18.22 ? 18 DA C5' 1
349 B . B C4' DA 1 6 C ATOM ? 9.744 7.839 27.590 1.00 16.73 ? 18 DA C4' 1
350 B . B C3' DA 1 6 C ATOM ? 9.658 8.779 26.386 1.00 16.72 ? 18 DA C3' 1
351 B . B O3' DA 1 6 O ATOM ? 10.843 9.566 26.405 1.00 17.82 ? 18 DA O3' 1
352 B . B C2' DA 1 6 C ATOM ? 9.602 7.839 25.201 1.00 15.88 ? 18 DA C2' 1
353 B . B C1' DA 1 6 C ATOM ? 10.413 6.655 25.684 1.00 14.75 ? 18 DA C1' 1
354 B . B O4' DA 1 6 O ATOM ? 10.163 6.558 27.078 1.00 15.47 ? 18 DA O4' 1
355 B . B N9 DA 1 6 N ATOM ? 10.053 5.375 25.084 1.00 13.70 ? 18 DA N9 1
356 B . B C4 DA 1 6 C ATOM ? 10.936 4.433 24.616 1.00 12.63 ? 18 DA C4 1
357 B . B C5 DA 1 6 C ATOM ? 10.167 3.374 24.181 1.00 12.04 ? 18 DA C5 1
358 B . B N7 DA 1 6 N ATOM ? 8.821 3.623 24.408 1.00 13.33 ? 18 DA N7 1
359 B . B C8 DA 1 6 C ATOM ? 8.810 4.826 24.935 1.00 14.10 ? 18 DA C8 1
360 B . B N3 DA 1 6 N ATOM ? 12.277 4.533 24.562 1.00 11.90 ? 18 DA N3 1
361 B . B C2 DA 1 6 C ATOM ? 12.808 3.437 24.018 1.00 11.69 ? 18 DA C2 1
362 B . B N1 DA 1 6 N ATOM ? 12.192 2.346 23.543 1.00 11.70 ? 18 DA N1 1
363 B . B C6 DA 1 6 C ATOM ? 10.844 2.282 23.606 1.00 12.29 ? 18 DA C6 1
364 B . B N6 DA 1 6 N ATOM ? 10.237 1.185 23.148 1.00 11.90 ? 18 DA N6 1
365 B . B P DT 1 7 P ATOM ? 11.046 10.763 25.334 1.00 22.00 ? 19 DT P 1
366 B . B OP1 DT 1 7 O ATOM ? 11.863 11.795 25.980 1.00 23.32 ? 19 DT OP1 1
367 B . B O5' DT 1 7 O ATOM ? 11.953 10.075 24.227 1.00 16.92 ? 19 DT O5' 1
368 B . B C5' DT 1 7 C ATOM ? 13.264 9.610 24.545 1.00 13.84 ? 19 DT C5' 1
369 B . B C4' DT 1 7 C ATOM ? 13.848 8.850 23.376 1.00 12.28 ? 19 DT C4' 1
370 B . B C3' DT 1 7 C ATOM ? 13.832 9.616 22.054 1.00 12.17 ? 19 DT C3' 1
371 B . B O3' DT 1 7 O ATOM ? 15.189 9.906 21.733 1.00 12.33 ? 19 DT O3' 1
372 B . B C2' DT 1 7 C ATOM ? 13.156 8.673 21.066 1.00 11.37 ? 19 DT C2' 1
373 B . B C1' DT 1 7 C ATOM ? 13.178 7.342 21.771 1.00 11.01 ? 19 DT C1' 1
374 B . B O4' DT 1 7 O ATOM ? 13.063 7.669 23.143 1.00 11.27 ? 19 DT O4' 1
375 B . B N1 DT 1 7 N ATOM ? 12.075 6.443 21.449 1.00 10.00 ? 19 DT N1 1
376 B . B C6 DT 1 7 C ATOM ? 10.777 6.836 21.705 1.00 9.92 ? 19 DT C6 1
377 B . B C5 DT 1 7 C ATOM ? 9.711 6.061 21.485 1.00 9.99 ? 19 DT C5 1
378 B . B C7 DT 1 7 C ATOM ? 8.305 6.508 21.748 1.00 10.10 ? 19 DT C7 1
379 B . B C4 DT 1 7 C ATOM ? 9.937 4.718 21.002 1.00 9.63 ? 19 DT C4 1
380 B . B N3 DT 1 7 N ATOM ? 11.259 4.392 20.768 1.00 8.89 ? 19 DT N3 1
381 B . B C2 DT 1 7 C ATOM ? 12.359 5.181 20.984 1.00 9.70 ? 19 DT C2 1
382 B . B O2 DT 1 7 O ATOM ? 13.498 4.799 20.745 1.00 9.76 ? 19 DT O2 1
383 B . B O4 DT 1 7 O ATOM ? 9.056 3.889 20.790 1.00 9.06 ? 19 DT O4 1
384 B . B OP2 DT 1 7 O ATOM ? 9.739 11.072 24.723 1.00 21.32 ? 19 DT OP2 1
385 B . B P DT 1 8 P ATOM ? 15.509 10.819 20.462 1.00 12.56 ? 20 DT P 1
386 B . B OP1 DT 1 8 O ATOM ? 16.851 11.362 20.637 1.00 15.13 ? 20 DT OP1 1
387 B . B O5' DT 1 8 O ATOM ? 15.658 9.761 19.278 1.00 10.49 ? 20 DT O5' 1
388 B . B C5' DT 1 8 C ATOM ? 16.632 8.714 19.351 1.00 9.97 ? 20 DT C5' 1
389 B . B C4' DT 1 8 C ATOM ? 16.388 7.716 18.240 1.00 9.72 ? 20 DT C4' 1
390 B . B C3' DT 1 8 C ATOM ? 16.350 8.307 16.824 1.00 9.86 ? 20 DT C3' 1
391 B . B O3' DT 1 8 O ATOM ? 17.523 7.799 16.191 1.00 10.53 ? 20 DT O3' 1
392 B . B C2' DT 1 8 C ATOM ? 15.059 7.771 16.218 1.00 9.48 ? 20 DT C2' 1
393 B . B C1' DT 1 8 C ATOM ? 14.634 6.658 17.163 1.00 9.01 ? 20 DT C1' 1
394 B . B O4' DT 1 8 O ATOM ? 15.125 7.050 18.432 1.00 9.31 ? 20 DT O4' 1
395 B . B N1 DT 1 8 N ATOM ? 13.183 6.389 17.304 1.00 8.52 ? 20 DT N1 1
396 B . B C6 DT 1 8 C ATOM ? 12.326 7.367 17.761 1.00 8.46 ? 20 DT C6 1
397 B . B C5 DT 1 8 C ATOM ? 11.013 7.179 17.937 1.00 8.60 ? 20 DT C5 1
398 B . B C7 DT 1 8 C ATOM ? 10.094 8.253 18.435 1.00 8.74 ? 20 DT C7 1
399 B . B C4 DT 1 8 C ATOM ? 10.465 5.866 17.657 1.00 8.72 ? 20 DT C4 1
400 B . B N3 DT 1 8 N ATOM ? 11.383 4.926 17.221 1.00 8.26 ? 20 DT N3 1
401 B . B C2 DT 1 8 C ATOM ? 12.729 5.115 17.025 1.00 8.57 ? 20 DT C2 1
402 B . B O2 DT 1 8 O ATOM ? 13.457 4.225 16.609 1.00 9.09 ? 20 DT O2 1
403 B . B O4 DT 1 8 O ATOM ? 9.293 5.533 17.845 1.00 9.01 ? 20 DT O4 1
404 B . B OP2 DT 1 8 O ATOM ? 14.342 11.668 20.197 1.00 12.40 ? 20 DT OP2 1
405 B . B P DC 1 9 P ATOM ? 17.907 8.137 14.667 1.00 11.29 ? 21 DC P 1
406 B . B OP1 DC 1 9 O ATOM ? 19.379 7.988 14.569 1.00 11.95 ? 21 DC OP1 1
407 B . B O5' DC 1 9 O ATOM ? 17.226 6.970 13.855 1.00 11.30 ? 21 DC O5' 1
408 B . B C5' DC 1 9 C ATOM ? 17.642 5.620 14.077 1.00 11.60 ? 21 DC C5' 1
409 B . B C4' DC 1 9 C ATOM ? 16.813 4.708 13.211 1.00 12.02 ? 21 DC C4' 1
410 B . B C3' DC 1 9 C ATOM ? 16.766 5.108 11.735 1.00 12.61 ? 21 DC C3' 1
411 B . B O3' DC 1 9 O ATOM ? 17.244 3.973 11.030 1.00 13.97 ? 21 DC O3' 1
412 B . B C2' DC 1 9 C ATOM ? 15.316 5.485 11.498 1.00 12.80 ? 21 DC C2' 1
413 B . B C1' DC 1 9 C ATOM ? 14.573 4.681 12.549 1.00 12.46 ? 21 DC C1' 1
414 B . B O4' DC 1 9 O ATOM ? 15.445 4.697 13.672 1.00 12.77 ? 21 DC O4' 1
415 B . B N1 DC 1 9 N ATOM ? 13.285 5.243 12.992 1.00 12.04 ? 21 DC N1 1
416 B . B C6 DC 1 9 C ATOM ? 13.216 6.530 13.439 1.00 11.48 ? 21 DC C6 1
417 B . B C5 DC 1 9 C ATOM ? 12.080 7.033 13.928 1.00 11.57 ? 21 DC C5 1
418 B . B C4 DC 1 9 C ATOM ? 10.943 6.174 13.979 1.00 11.90 ? 21 DC C4 1
419 B . B N4 DC 1 9 N ATOM ? 9.778 6.627 14.434 1.00 11.74 ? 21 DC N4 1
420 B . B N3 DC 1 9 N ATOM ? 11.012 4.900 13.583 1.00 12.11 ? 21 DC N3 1
421 B . B C2 DC 1 9 C ATOM ? 12.172 4.402 13.100 1.00 12.17 ? 21 DC C2 1
422 B . B O2 DC 1 9 O ATOM ? 12.266 3.232 12.703 1.00 13.20 ? 21 DC O2 1
423 B . B OP2 DC 1 9 O ATOM ? 17.271 9.406 14.243 1.00 10.57 ? 21 DC OP2 1
424 B . B P DG 1 10 P ATOM ? 17.509 3.953 9.438 1.00 14.75 ? 22 DG P 1
425 B . B OP1 DG 1 10 O ATOM ? 18.698 3.070 9.242 1.00 15.47 ? 22 DG OP1 1
426 B . B O5' DG 1 10 O ATOM ? 16.259 3.134 8.891 1.00 14.42 ? 22 DG O5' 1
427 B . B C5' DG 1 10 C ATOM ? 15.967 1.823 9.394 1.00 14.70 ? 22 DG C5' 1
428 B . B C4' DG 1 10 C ATOM ? 14.713 1.293 8.733 1.00 15.40 ? 22 DG C4' 1
429 B . B C3' DG 1 10 C ATOM ? 14.674 1.436 7.216 1.00 15.50 ? 22 DG C3' 1
430 B . B O3' DG 1 10 O ATOM ? 14.135 0.177 6.766 1.00 16.99 ? 22 DG O3' 1
431 B . B C2' DG 1 10 C ATOM ? 13.882 2.718 7.003 1.00 15.31 ? 22 DG C2' 1
432 B . B C1' DG 1 10 C ATOM ? 12.882 2.688 8.151 1.00 14.52 ? 22 DG C1' 1
433 B . B O4' DG 1 10 O ATOM ? 13.543 1.992 9.213 1.00 15.41 ? 22 DG O4' 1
434 B . B N9 DG 1 10 N ATOM ? 12.400 3.950 8.701 1.00 13.23 ? 22 DG N9 1
435 B . B C4 DG 1 10 C ATOM ? 11.179 4.129 9.307 1.00 12.83 ? 22 DG C4 1
436 B . B C5 DG 1 10 C ATOM ? 11.186 5.420 9.786 1.00 12.34 ? 22 DG C5 1
437 B . B N7 DG 1 10 N ATOM ? 12.399 6.040 9.509 1.00 12.61 ? 22 DG N7 1
438 B . B C8 DG 1 10 C ATOM ? 13.088 5.128 8.868 1.00 13.11 ? 22 DG C8 1
439 B . B N3 DG 1 10 N ATOM ? 10.193 3.207 9.384 1.00 11.73 ? 22 DG N3 1
440 B . B C2 DG 1 10 C ATOM ? 9.112 3.681 9.990 1.00 11.57 ? 22 DG C2 1
441 B . B N2 DG 1 10 N ATOM ? 8.042 2.897 10.147 1.00 11.08 ? 22 DG N2 1
442 B . B N1 DG 1 10 N ATOM ? 9.026 4.945 10.512 1.00 11.35 ? 22 DG N1 1
443 B . B C6 DG 1 10 C ATOM ? 10.032 5.906 10.462 1.00 11.82 ? 22 DG C6 1
444 B . B O6 DG 1 10 O ATOM ? 9.861 7.003 11.002 1.00 11.68 ? 22 DG O6 1
445 B . B OP2 DG 1 10 O ATOM ? 17.449 5.311 8.886 1.00 15.58 ? 22 DG OP2 1
446 B . B P DC 1 11 P ATOM ? 13.862 -0.130 5.209 1.00 17.16 ? 23 DC P 1
447 B . B OP1 DC 1 11 O ATOM ? 14.139 -1.566 4.940 1.00 20.28 ? 23 DC OP1 1
448 B . B O5' DC 1 11 O ATOM ? 12.281 -0.014 5.089 1.00 15.25 ? 23 DC O5' 1
449 B . B C5' DC 1 11 C ATOM ? 11.477 -0.903 5.859 1.00 14.08 ? 23 DC C5' 1
450 B . B C4' DC 1 11 C ATOM ? 10.026 -0.516 5.714 1.00 12.81 ? 23 DC C4' 1
451 B . B C3' DC 1 11 C ATOM ? 9.557 -0.382 4.267 1.00 12.87 ? 23 DC C3' 1
452 B . B O3' DC 1 11 O ATOM ? 8.194 -0.783 4.235 1.00 13.72 ? 23 DC O3' 1
453 B . B C2' DC 1 11 C ATOM ? 9.537 1.114 4.044 1.00 12.72 ? 23 DC C2' 1
454 B . B C1' DC 1 11 C ATOM ? 9.101 1.590 5.414 1.00 11.96 ? 23 DC C1' 1
455 B . B O4' DC 1 11 O ATOM ? 9.803 0.777 6.335 1.00 12.64 ? 23 DC O4' 1
456 B . B N1 DC 1 11 N ATOM ? 9.389 2.991 5.742 1.00 11.75 ? 23 DC N1 1
457 B . B C6 DC 1 11 C ATOM ? 10.572 3.569 5.394 1.00 11.98 ? 23 DC C6 1
458 B . B C5 DC 1 11 C ATOM ? 10.824 4.851 5.673 1.00 11.56 ? 23 DC C5 1
459 B . B C4 DC 1 11 C ATOM ? 9.835 5.576 6.402 1.00 11.10 ? 23 DC C4 1
460 B . B N4 DC 1 11 N ATOM ? 10.058 6.834 6.749 1.00 11.11 ? 23 DC N4 1
461 B . B N3 DC 1 11 N ATOM ? 8.696 5.000 6.803 1.00 10.30 ? 23 DC N3 1
462 B . B C2 DC 1 11 C ATOM ? 8.434 3.715 6.468 1.00 11.60 ? 23 DC C2 1
463 B . B O2 DC 1 11 O ATOM ? 7.379 3.149 6.796 1.00 10.87 ? 23 DC O2 1
464 B . B OP2 DC 1 11 O ATOM ? 14.388 0.969 4.372 1.00 15.75 ? 23 DC OP2 1
465 B . B P DG 1 12 P ATOM ? 7.756 -2.194 3.669 1.00 16.64 ? 24 DG P 1
466 B . B OP1 DG 1 12 O ATOM ? 7.905 -3.197 4.775 1.00 17.02 ? 24 DG OP1 1
467 B . B O5' DG 1 12 O ATOM ? 6.180 -1.998 3.453 1.00 14.53 ? 24 DG O5' 1
468 B . B C5' DG 1 12 C ATOM ? 5.690 -1.179 2.389 1.00 12.85 ? 24 DG C5' 1
469 B . B C4' DG 1 12 C ATOM ? 4.474 -0.415 2.857 1.00 11.82 ? 24 DG C4' 1
470 B . B C3' DG 1 12 C ATOM ? 3.832 0.445 1.772 1.00 11.58 ? 24 DG C3' 1
471 B . B O3' DG 1 12 O ATOM ? 2.807 -0.294 1.110 1.00 11.79 ? 24 DG O3' 1
472 B . B C2' DG 1 12 C ATOM ? 3.255 1.609 2.543 1.00 11.22 ? 24 DG C2' 1
473 B . B C1' DG 1 12 C ATOM ? 4.195 1.764 3.715 1.00 11.02 ? 24 DG C1' 1
474 B . B O4' DG 1 12 O ATOM ? 4.840 0.508 3.910 1.00 11.41 ? 24 DG O4' 1
475 B . B N9 DG 1 12 N ATOM ? 5.222 2.795 3.573 1.00 10.62 ? 24 DG N9 1
476 B . B C4 DG 1 12 C ATOM ? 5.117 4.088 4.021 1.00 10.16 ? 24 DG C4 1
477 B . B C5 DG 1 12 C ATOM ? 6.333 4.676 3.747 1.00 10.24 ? 24 DG C5 1
478 B . B N7 DG 1 12 N ATOM ? 7.200 3.763 3.164 1.00 10.42 ? 24 DG N7 1
479 B . B C8 DG 1 12 C ATOM ? 6.496 2.663 3.075 1.00 10.59 ? 24 DG C8 1
480 B . B N3 DG 1 12 N ATOM ? 4.014 4.647 4.566 1.00 10.58 ? 24 DG N3 1
481 B . B C2 DG 1 12 C ATOM ? 4.210 5.921 4.887 1.00 10.53 ? 24 DG C2 1
482 B . B N2 DG 1 12 N ATOM ? 3.218 6.627 5.441 1.00 10.51 ? 24 DG N2 1
483 B . B N1 DG 1 12 N ATOM ? 5.401 6.577 4.705 1.00 10.36 ? 24 DG N1 1
484 B . B C6 DG 1 12 C ATOM ? 6.539 6.032 4.117 1.00 10.38 ? 24 DG C6 1
485 B . B O6 DG 1 12 O ATOM ? 7.559 6.723 3.976 1.00 10.75 ? 24 DG O6 1
486 B . B OP2 DG 1 12 O ATOM ? 8.369 -2.367 2.334 1.00 15.22 ? 24 DG OP2 1
487 A . C C IA 2 . C HETATM ? 15.064 0.060 12.667 1.00 15.47 ? 25 IA C 1
488 A . C C1 IA 2 . C HETATM ? 16.140 1.472 14.821 1.00 13.64 ? 25 IA C1 1
489 A . C C2 IA 2 . C HETATM ? 14.244 0.778 13.512 1.00 14.11 ? 25 IA C2 1
490 A . C C3 IA 2 . C HETATM ? 14.770 1.465 14.588 1.00 13.71 ? 25 IA C3 1
491 A . C C4 IA 2 . C HETATM ? 16.420 0.052 12.925 1.00 14.17 ? 25 IA C4 1
492 A . C C5 IA 2 . C HETATM ? 16.962 0.761 13.960 1.00 15.15 ? 25 IA C5 1
493 A . C C6 IA 2 . C HETATM ? 16.690 2.252 15.936 1.00 13.50 ? 25 IA C6 1
494 A . C C7 IA 2 . C HETATM ? 16.755 3.362 17.826 1.00 13.18 ? 25 IA C7 1
495 A . C C8 IA 2 . C HETATM ? 17.965 3.497 17.147 1.00 13.18 ? 25 IA C8 1
496 A . C C9 IA 2 . C HETATM ? 18.999 4.234 17.713 1.00 13.96 ? 25 IA C9 1
497 A . C C10 IA 2 . C HETATM ? 18.812 4.790 18.953 1.00 14.28 ? 25 IA C10 1
498 A . C C11 IA 2 . C HETATM ? 17.599 4.658 19.630 1.00 15.37 ? 25 IA C11 1
499 A . C C12 IA 2 . C HETATM ? 16.562 3.929 19.067 1.00 13.04 ? 25 IA C12 1
500 A . C N1 IA 2 . N HETATM ? 15.950 2.590 17.017 1.00 13.32 ? 25 IA N1 1
501 A . C N2 IA 2 . N HETATM ? 17.901 2.814 15.942 1.00 13.01 ? 25 IA N2 1
502 A . C C13 IA 2 . C HETATM ? 17.419 5.260 20.949 1.00 16.54 ? 25 IA C13 1
503 A . C C14 IA 2 . C HETATM ? 16.587 5.665 22.946 1.00 18.28 ? 25 IA C14 1
504 A . C C15 IA 2 . C HETATM ? 17.739 6.421 22.737 1.00 18.23 ? 25 IA C15 1
505 A . C C16 IA 2 . C HETATM ? 18.184 7.290 23.735 1.00 19.95 ? 25 IA C16 1
506 A . C C17 IA 2 . C HETATM ? 17.485 7.364 24.915 1.00 19.59 ? 25 IA C17 1
507 A . C C18 IA 2 . C HETATM ? 16.336 6.595 25.141 1.00 22.06 ? 25 IA C18 1
508 A . C C19 IA 2 . C HETATM ? 15.887 5.731 24.143 1.00 19.21 ? 25 IA C19 1
509 A . C N3 IA 2 . N HETATM ? 16.413 4.926 21.796 1.00 17.30 ? 25 IA N3 1
510 A . C N4 IA 2 . N HETATM ? 18.247 6.160 21.468 1.00 17.41 ? 25 IA N4 1
511 A . C N6 IA 2 . N HETATM ? 15.640 6.692 26.389 1.00 26.96 ? 25 IA N6 1
512 A . C N7 IA 2 . N HETATM ? 14.404 6.237 28.970 1.00 32.47 ? 25 IA N7 1
513 A . C C20 IA 2 . C HETATM ? 14.307 6.079 26.494 1.00 28.90 ? 25 IA C20 1
514 A . C C21 IA 2 . C HETATM ? 13.591 6.533 27.748 1.00 31.49 ? 25 IA C21 1
515 A . C C22 IA 2 . C HETATM ? 15.768 6.832 28.830 1.00 31.57 ? 25 IA C22 1
516 A . C C23 IA 2 . C HETATM ? 16.442 6.342 27.569 1.00 31.44 ? 25 IA C23 1
517 A . C C24 IA 2 . C HETATM ? 13.731 6.734 30.205 1.00 33.54 ? 25 IA C24 1
518 A . C I IA 2 . I HETATM ? 17.702 -1.002 11.637 1.00 23.89 ? 25 IA I 1
519 A . D MG MG 3 . MG HETATM ? 5.751 4.723 39.524 1.00 18.45 2 26 MG MG 1
520 B . E MG MG 3 . MG HETATM ? 13.636 -3.212 3.138 1.00 34.93 2 27 MG MG 1
521 A . F O HOH 4 . O HETATM ? 15.235 -7.514 15.522 1.00 14.87 ? 29 HOH O 1
522 A . F O HOH 4 . O HETATM ? 17.960 -3.546 20.411 1.00 18.15 ? 31 HOH O 1
523 A . F O HOH 4 . O HETATM ? 11.428 -1.015 12.936 1.00 17.63 ? 32 HOH O 1
524 A . F O HOH 4 . O HETATM ? -3.891 5.446 11.506 1.00 27.21 ? 33 HOH O 1
525 A . F O HOH 4 . O HETATM ? 1.850 3.354 39.325 1.00 21.88 ? 36 HOH O 1
526 A . F O HOH 4 . O HETATM ? 4.316 1.244 41.856 1.00 19.36 ? 37 HOH O 1
527 A . F O HOH 4 . O HETATM ? 6.907 6.156 16.713 1.00 23.34 ? 38 HOH O 1
528 A . F O HOH 4 . O HETATM ? 19.713 -3.187 31.374 1.00 32.07 ? 43 HOH O 1
529 A . F O HOH 4 . O HETATM ? 10.700 10.346 6.549 1.00 23.64 ? 45 HOH O 1
530 A . F O HOH 4 . O HETATM ? 12.804 2.523 33.127 1.00 27.63 ? 47 HOH O 1
531 A . F O HOH 4 . O HETATM ? 13.562 1.179 40.950 1.00 25.83 ? 48 HOH O 1
532 A . F O HOH 4 . O HETATM ? -3.586 9.467 12.061 1.00 32.12 ? 49 HOH O 1
533 A . F O HOH 4 . O HETATM ? 3.855 12.023 12.880 1.00 24.57 ? 50 HOH O 1
534 A . F O HOH 4 . O HETATM ? 17.599 2.452 39.525 1.00 30.10 ? 51 HOH O 1
535 A . F O HOH 4 . O HETATM ? 9.104 -2.683 19.908 1.00 24.14 ? 53 HOH O 1
536 A . F O HOH 4 . O HETATM ? 4.442 -8.602 13.172 1.00 25.77 ? 54 HOH O 1
537 A . F O HOH 4 . O HETATM ? 5.513 0.501 18.672 1.00 27.58 ? 58 HOH O 1
538 A . F O HOH 4 . O HETATM ? 10.006 9.923 9.322 1.00 28.21 ? 64 HOH O 1
539 A . F O HOH 4 . O HETATM ? 10.410 -2.935 22.591 1.00 23.90 ? 65 HOH O 1
540 A . F O HOH 4 . O HETATM ? 7.075 5.740 40.773 1.00 16.28 ? 68 HOH O 1
541 A . F O HOH 4 . O HETATM ? 4.449 3.516 38.388 1.00 16.48 ? 69 HOH O 1
542 A . F O HOH 4 . O HETATM ? 5.567 6.353 38.135 1.00 17.67 ? 70 HOH O 1
543 A . F O HOH 4 . O HETATM ? 5.796 3.118 40.931 1.00 15.60 ? 71 HOH O 1
544 B . G O HOH 4 . O HETATM ? 15.061 9.225 12.664 1.00 14.69 ? 28 HOH O 1
545 B . G O HOH 4 . O HETATM ? 12.182 11.149 18.839 1.00 16.41 ? 30 HOH O 1
546 B . G O HOH 4 . O HETATM ? 10.521 -4.170 5.394 1.00 26.56 ? 34 HOH O 1
547 B . G O HOH 4 . O HETATM ? 9.523 10.050 22.034 1.00 25.66 ? 35 HOH O 1
548 B . G O HOH 4 . O HETATM ? 3.381 -0.183 31.520 1.00 25.73 ? 39 HOH O 1
549 B . G O HOH 4 . O HETATM ? 10.235 0.422 9.150 1.00 21.25 ? 40 HOH O 1
550 B . G O HOH 4 . O HETATM ? 18.649 1.003 7.108 1.00 26.94 ? 41 HOH O 1
551 B . G O HOH 4 . O HETATM ? 13.897 -15.124 38.984 1.00 21.46 ? 42 HOH O 1
552 B . G O HOH 4 . O HETATM ? 14.425 -6.312 27.377 1.00 24.57 ? 44 HOH O 1
553 B . G O HOH 4 . O HETATM ? 7.036 -12.959 34.628 1.00 24.81 ? 46 HOH O 1
554 B . G O HOH 4 . O HETATM ? 20.810 2.908 11.228 1.00 29.16 ? 55 HOH O 1
555 B . G O HOH 4 . O HETATM ? 8.152 -1.435 24.493 1.00 33.64 ? 56 HOH O 1
556 B . G O HOH 4 . O HETATM ? 16.673 -15.605 39.084 1.00 27.71 ? 62 HOH O 1
557 B . G O HOH 4 . O HETATM ? 9.621 6.645 2.303 1.00 40.46 ? 63 HOH O 1
#
_refine_ls_shell.d_res_high 1.599
_refine_ls_shell.pdbx_refine_id 'X-RAY DIFFRACTION'
_refine_ls_shell.pdbx_total_number_of_bins_used 20
_refine_ls_shell.d_res_low 1.640
_refine_ls_shell.number_reflns_R_work 452
_refine_ls_shell.percent_reflns_obs 95.34
_refine_ls_shell.R_factor_R_work 0.277
_refine_ls_shell.number_reflns_R_free 59
_refine_ls_shell.R_factor_R_free 0.322
#
loop_
_refine_ls_restr.type
_refine_ls_restr.pdbx_refine_id
_refine_ls_restr.number
_refine_ls_restr.dev_ideal
_refine_ls_restr.dev_ideal_target
r_bond_refined_d 'X-RAY DIFFRACTION' 584 0.007 0.011
r_bond_other_d 'X-RAY DIFFRACTION' 294 0.002 0.019
r_angle_refined_deg 'X-RAY DIFFRACTION' 908 4.271 1.216
r_angle_other_deg 'X-RAY DIFFRACTION' 691 1.572 2.889
r_chiral_restr 'X-RAY DIFFRACTION' 72 0.082 0.200
r_gen_planes_refined 'X-RAY DIFFRACTION' 334 0.018 0.020
r_gen_planes_other 'X-RAY DIFFRACTION' 140 0.002 0.020
r_mcbond_other 'X-RAY DIFFRACTION' 1 0.619 1.516
r_mcangle_it 'X-RAY DIFFRACTION' 6 1.216 2.475
r_scbond_it 'X-RAY DIFFRACTION' 582 1.328 1.430
r_scbond_other 'X-RAY DIFFRACTION' 583 1.327 1.433
r_scangle_other 'X-RAY DIFFRACTION' 901 1.810 2.149
r_long_range_B_refined 'X-RAY DIFFRACTION' 780 3.004 12.220
r_long_range_B_other 'X-RAY DIFFRACTION' 780 3.019 12.229
#
_refine.entry_id 443D
_refine.pdbx_refine_id 'X-RAY DIFFRACTION'
_refine.ls_d_res_high 1.60
_refine.pdbx_diffrn_id 1
_refine.pdbx_stereochemistry_target_values 'MAXIMUM LIKELIHOOD'
_refine.ls_d_res_low 29.85
_refine.ls_percent_reflns_obs 99.16
_refine.ls_number_reflns_obs 6550
_refine.pdbx_ls_cross_valid_method THROUGHOUT
_refine.pdbx_R_Free_selection_details RANDOM
_refine.ls_R_factor_obs 0.18986
_refine.ls_R_factor_R_work 0.18804
_refine.ls_R_factor_R_free 0.20538
_refine.ls_percent_reflns_R_free 10.3
_refine.ls_number_reflns_R_free 752
_refine.B_iso_mean 14.522
_refine.aniso_B[1][1] 0.31
_refine.aniso_B[2][2] -0.39
_refine.aniso_B[3][3] 0.08
_refine.aniso_B[1][2] -0.00
_refine.aniso_B[1][3] 0.00
_refine.aniso_B[2][3] -0.00
_refine.pdbx_overall_ESU_R 0.112
_refine.pdbx_overall_ESU_R_Free 0.100
_refine.overall_SU_ML 0.076
_refine.overall_SU_B 2.316
_refine.correlation_coeff_Fo_to_Fc 0.963
_refine.correlation_coeff_Fo_to_Fc_free 0.953
_refine.solvent_model_details MASK
_refine.pdbx_solvent_vdw_probe_radii 1.40
_refine.pdbx_solvent_ion_probe_radii 0.70
_refine.pdbx_solvent_shrinkage_radii 0.70
_refine.details
;
HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
U VALUES : REFINED INDIVIDUALLY
;
#
loop_
_software.pdbx_ordinal
_software.classification
_software.name
_software.version
1 'data reduction' SAINT .
2 'data scaling' 'SAINT, SADABS' .
3 phasing X-PLOR .
4 refinement REFMAC 5.8.0267
#
loop_
_atom_type.symbol
C
I
MG
N
O
P
#
_atom_sites.entry_id 443D
_atom_sites.fract_transf_matrix[1][1] 0.040140
_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] 0.029280
_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] 0.016314
_atom_sites.fract_transf_vector[1] 0.00000
_atom_sites.fract_transf_vector[2] 0.00000
_atom_sites.fract_transf_vector[3] 0.00000
#
_symmetry.entry_id 443D
_symmetry.space_group_name_H-M 'P 21 21 21'
_symmetry.Int_Tables_number 19
#
_cell.entry_id 443D
_cell.length_a 24.913
_cell.length_b 34.153
_cell.length_c 61.296
_cell.angle_alpha 90.00
_cell.angle_beta 90.00
_cell.angle_gamma 90.00
_cell.Z_PDB 0
#
_struct_conn_type.id metalc
#
_pdbx_struct_assembly_gen.assembly_id 1
_pdbx_struct_assembly_gen.asym_id_list A,B,C,D,E,F,G
_pdbx_struct_assembly_gen.oper_expression 1
#
_pdbx_struct_oper_list.id 1
_pdbx_struct_oper_list.type 'identity operation'
_pdbx_struct_oper_list.matrix[1][1] 1.0000000000
_pdbx_struct_oper_list.matrix[1][2] 0.0000000000
_pdbx_struct_oper_list.matrix[1][3] 0.0000000000
_pdbx_struct_oper_list.vector[1] 0.0000000000
_pdbx_struct_oper_list.matrix[2][1] 0.0000000000
_pdbx_struct_oper_list.matrix[2][2] 1.0000000000
_pdbx_struct_oper_list.matrix[2][3] 0.0000000000
_pdbx_struct_oper_list.vector[2] 0.0000000000
_pdbx_struct_oper_list.matrix[3][1] 0.0000000000
_pdbx_struct_oper_list.matrix[3][2] 0.0000000000
_pdbx_struct_oper_list.matrix[3][3] 1.0000000000
_pdbx_struct_oper_list.vector[3] 0.0000000000
#
_pdbx_struct_assembly.id 1
_pdbx_struct_assembly.details author_defined_assembly
_pdbx_struct_assembly.method_details ?
_pdbx_struct_assembly.oligomeric_details dimeric
_pdbx_struct_assembly.oligomeric_count 2
#
loop_
_chem_comp.id
_chem_comp.type
_chem_comp.name
_chem_comp.formula
_chem_comp.formula_weight
_chem_comp.mon_nstd_flag
DA 'DNA linking' '2'-DEOXYADENOSINE-5'-MONOPHOSPHATE ' ? 329.208893 .
DC 'DNA linking' '2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE ' ? 305.182953 .
DG 'DNA linking' '2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE ' ? 345.207916 .
DT 'DNA linking' 'THYMIDINE-5'-MONOPHOSPHATE ' ? 320.193939 .
HOH non-polymer 'WATER ' 37() 18.014999 .
IA non-polymer 2'-(3-IODOPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE ? 535.408813 .
MG non-polymer 'MAGNESIUM ION ' 2() 24.305000 .
#
loop_
_pdbx_nonpoly_scheme.asym_id
_pdbx_nonpoly_scheme.ndb_seq_num
_pdbx_nonpoly_scheme.entity_id
_pdbx_nonpoly_scheme.mon_id
_pdbx_nonpoly_scheme.pdb_seq_num
_pdbx_nonpoly_scheme.pdb_mon_id
_pdbx_nonpoly_scheme.pdb_strand_id
_pdbx_nonpoly_scheme.pdb_ins_code
C 1 2 IA 25 IA A .
D 1 3 MG 26 MG A .
E 1 3 MG 27 MG B .
F 1 4 HOH 29 HOH A .
F 2 4 HOH 31 HOH A .
F 3 4 HOH 32 HOH A .
F 4 4 HOH 33 HOH A .
F 5 4 HOH 36 HOH A .
F 6 4 HOH 37 HOH A .
F 7 4 HOH 38 HOH A .
F 8 4 HOH 43 HOH A .
F 9 4 HOH 45 HOH A .
F 10 4 HOH 47 HOH A .
F 11 4 HOH 48 HOH A .
F 12 4 HOH 49 HOH A .
F 13 4 HOH 50 HOH A .
F 14 4 HOH 51 HOH A .
F 15 4 HOH 53 HOH A .
F 16 4 HOH 54 HOH A .
F 17 4 HOH 58 HOH A .
F 18 4 HOH 64 HOH A .
F 19 4 HOH 65 HOH A .
F 20 4 HOH 68 HOH A .
F 21 4 HOH 69 HOH A .
F 22 4 HOH 70 HOH A .
F 23 4 HOH 71 HOH A .
G 1 4 HOH 28 HOH B .
G 2 4 HOH 30 HOH B .
G 3 4 HOH 34 HOH B .
G 4 4 HOH 35 HOH B .
G 5 4 HOH 39 HOH B .
G 6 4 HOH 40 HOH B .
G 7 4 HOH 41 HOH B .
G 8 4 HOH 42 HOH B .
G 9 4 HOH 44 HOH B .
G 10 4 HOH 46 HOH B .
G 11 4 HOH 55 HOH B .
G 12 4 HOH 56 HOH B .
G 13 4 HOH 62 HOH B .
G 14 4 HOH 63 HOH B .
#
loop_
_struct_asym.id
_struct_asym.entity_id
_struct_asym.pdbx_blank_PDB_chainid_flag
A 1 N
B 1 N
C 2 N
D 3 N
E 3 N
F 4 N
G 4 N
#
_struct.entry_id 443D
_struct.title '5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'/ BENZIMIDAZOLE DERIVATIVE COMPLEX'
_struct.pdbx_descriptor 'DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3')'
_struct.pdbx_model_type_details ?
#
loop_
_entity_poly_seq.entity_id
_entity_poly_seq.num
_entity_poly_seq.mon_id
_entity_poly_seq.hetero
1 1 DC n
1 2 DG n
1 3 DC n
1 4 DG n
1 5 DA n
1 6 DA n
1 7 DT n
1 8 DT n
1 9 DC n
1 10 DG n
1 11 DC n
1 12 DG n
#
loop_
_pdbx_poly_seq_scheme.asym_id
_pdbx_poly_seq_scheme.entity_id
_pdbx_poly_seq_scheme.seq_id
_pdbx_poly_seq_scheme.mon_id
_pdbx_poly_seq_scheme.ndb_seq_num
_pdbx_poly_seq_scheme.pdb_seq_num
_pdbx_poly_seq_scheme.auth_seq_num
_pdbx_poly_seq_scheme.pdb_mon_id
_pdbx_poly_seq_scheme.auth_mon_id
_pdbx_poly_seq_scheme.pdb_strand_id
_pdbx_poly_seq_scheme.pdb_ins_code
_pdbx_poly_seq_scheme.hetero
A 1 1 DC 1 1 1 DC DC A . n
A 1 2 DG 2 2 2 DG DG A . n
A 1 3 DC 3 3 3 DC DC A . n
A 1 4 DG 4 4 4 DG DG A . n
A 1 5 DA 5 5 5 DA DA A . n
A 1 6 DA 6 6 6 DA DA A . n
A 1 7 DT 7 7 7 DT DT A . n
A 1 8 DT 8 8 8 DT DT A . n
A 1 9 DC 9 9 9 DC DC A . n
A 1 10 DG 10 10 10 DG DG A . n
A 1 11 DC 11 11 11 DC DC A . n
A 1 12 DG 12 12 12 DG DG A . n
B 1 1 DC 1 13 13 DC DC B . n
B 1 2 DG 2 14 14 DG DG B . n
B 1 3 DC 3 15 15 DC DC B . n
B 1 4 DG 4 16 16 DG DG B . n
B 1 5 DA 5 17 17 DA DA B . n
B 1 6 DA 6 18 18 DA DA B . n
B 1 7 DT 7 19 19 DT DT B . n
B 1 8 DT 8 20 20 DT DT B . n
B 1 9 DC 9 21 21 DC DC B . n
B 1 10 DG 10 22 22 DG DG B . n
B 1 11 DC 11 23 23 DC DC B . n
B 1 12 DG 12 24 24 DG DG B . n
#
_reflns_shell.pdbx_ordinal 1
_reflns_shell.d_res_high 1.60
_reflns_shell.d_res_low 1.66