data_4415
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Solution-state structure of a DNA dodecamer duplex containing a cis-syn thymine cyclobutane dimer.
;
_BMRB_accession_number 4415
_BMRB_flat_file_name bmr4415.str
_Entry_type original
_Submission_date 1999-09-20
_Accession_date 1999-09-21
_Entry_origination author
_NMR_STAR_version 2.1.1
_Experimental_method NMR
_Details .
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 McAteer K. . .
2 Jing Y. . .
3 Kao J. . .
4 Taylor J. -S. .
5 Kennedy M. A. .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 2
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 193
"31P chemical shifts" 22
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2013-08-16 update BMRB 'update non-standard residue'
2010-07-15 update BMRB 'update DNA residue label to two-letter code'
1999-12-06 original author 'original release'
stop_
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full
;
McAteer, K., Jing, Y., Kao, J., Taylor, J. -., and Kennedy, M. A.,
"Solution-state Structure of a DNA Dodecamer Duplex Containing a
Cis-Syn Thymine Cyclobutane Dimer, the Major UV photoproduct of DNA,"
Journal of Molecular Biology 282, 1013-1032 (1998).
;
_Citation_title
;
Solution-state Structure of a DNA Dodecamer Duplex Containing a Cis-Syn Thmine
Cyclobutane Dimer, the Major UV photoproduct of DNA
;
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code 98428625
_PubMed_ID ?
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 McAteer K. . .
2 Jing Y. . .
3 Kao J. . .
4 Taylor J. -S. .
5 Kennedy M. A. .
stop_
_Journal_abbreviation 'J. Mol. Biol.'
_Journal_name_full 'Journal of Molecular Biology'
_Journal_volume 282
_Journal_issue .
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 1013
_Page_last 1032
_Year 1998
_Details .
loop_
_Keyword
'DNA structure'
NMR
UV-photoproducts
'BII backbone'
stop_
save_
##################################
# Molecular system description #
##################################
save_DNA
_Saveframe_category molecular_system
_Mol_system_name 'DNA dodecamer duplex'
_Abbreviation_common DNA
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
strand+ $strand+
strand- $strand-
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state dodecamer
_System_paramagnetic no
_System_thiol_state 'not present'
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_strand+
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class DNA
_Name_common DNA
_Abbreviation_common DNA
_Molecular_mass .
_Mol_thiol_state 'not present'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 12
_Mol_residue_sequence GCACGAATXAAG
loop_
_Residue_seq_code
_Residue_label
1 DG 2 DC 3 DA 4 DC 5 DG
6 DA 7 DA 8 DT 9 TTD 10 DA
11 DA 12 DG
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date .
save_
save_strand-
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class DNA
_Name_common DNA
_Abbreviation_common DNA
_Molecular_mass .
_Mol_thiol_state 'not present'
_Details .
_Residue_count 12
_Mol_residue_sequence CTTAATTCGTGC
loop_
_Residue_seq_code
_Residue_author_seq_code
_Residue_label
1 13 DC 2 14 DT 3 15 DT 4 16 DA 5 17 DA
6 18 DT 7 19 DT 8 20 DC 9 21 DG 10 22 DT
11 23 DG 12 24 DC
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date .
save_
######################
# Polymer residues #
######################
save_chem_comp_TTD
_Saveframe_category polymer_residue
_Mol_type 'DNA LINKING'
_Name_common 'CIS-SYN CYCLOBUTANE THYMINE DIMER'
_BMRB_code TTD
_PDB_code TTD
_Standard_residue_derivative .
_Molecular_mass 626.402
_Mol_paramagnetic .
_Details .
loop_
_Atom_name
_PDB_atom_name
_Atom_type
_Atom_chirality
_Atom_charge
_Atom_oxidation_number
_Atom_unpaired_electrons
C1' C1' C . 0 . ?
C1R C1R C . 0 . ?
C2 C2 C . 0 . ?
C2' C2' C . 0 . ?
C2R C2R C . 0 . ?
C2T C2T C . 0 . ?
C3' C3' C . 0 . ?
C3R C3R C . 0 . ?
C4 C4 C . 0 . ?
C4' C4' C . 0 . ?
C4R C4R C . 0 . ?
C4T C4T C . 0 . ?
C5 C5 C . 0 . ?
C5' C5' C . 0 . ?
C5A C5A C . 0 . ?
C5M C5M C . 0 . ?
C5R C5R C . 0 . ?
C5T C5T C . 0 . ?
C6 C6 C . 0 . ?
C6T C6T C . 0 . ?
H1 H1 H . 0 . ?
H1' H1' H . 0 . ?
H1R H1R H . 0 . ?
H2' H2' H . 0 . ?
H2'' H2'' H . 0 . ?
H2R1 H2R1 H . 0 . ?
H2R2 H2R2 H . 0 . ?
H3R H3R H . 0 . ?
H4' H4' H . 0 . ?
H4P H4P H . 0 . ?
H4R H4R H . 0 . ?
H5' H5' H . 0 . ?
H5'' H5'' H . 0 . ?
H5A1 H5A1 H . 0 . ?
H5A2 H5A2 H . 0 . ?
H5A3 H5A3 H . 0 . ?
H5R1 H5R1 H . 0 . ?
H5R2 H5R2 H . 0 . ?
H6 H6 H . 0 . ?
H6T H6T H . 0 . ?
H71 H71 H . 0 . ?
H72 H72 H . 0 . ?
H73 H73 H . 0 . ?
HN3 HN3 H . 0 . ?
HO3' HO3' H . 0 . ?
HOP2 HOP2 H . 0 . ?
HOP3 HOP3 H . 0 . ?
HT HT H . 0 . ?
N1 N1 N . 0 . ?
N1T N1T N . 0 . ?
N3 N3 N . 0 . ?
N3T N3T N . 0 . ?
O2 O2 O . 0 . ?
O2T O2T O . 0 . ?
O3' O3' O . 0 . ?
O3R O3R O . 0 . ?
O4 O4 O . 0 . ?
O4' O4' O . 0 . ?
O4P O4P O . 0 . ?
O4R O4R O . 0 . ?
O4T O4T O . 0 . ?
O5' O5' O . 0 . ?
O5P O5P O . 0 . ?
O5R O5R O . 0 . ?
OP1 OP1 O . 0 . ?
OP2 OP2 O . 0 . ?
OP3 OP3 O . 0 . ?
P P P . 0 . ?
PB PB P . 0 . ?
stop_
loop_
_Bond_order
_Bond_atom_one_atom_name
_Bond_atom_two_atom_name
_PDB_bond_atom_one_atom_name
_PDB_bond_atom_two_atom_name
DOUB P OP1 ? ?
SING P OP2 ? ?
SING P OP3 ? ?
SING P O5' ? ?
SING OP2 HOP2 ? ?
SING OP3 HOP3 ? ?
SING O5' C5' ? ?
SING C5' C4R ? ?
SING C5' H5' ? ?
SING C5' H5'' ? ?
SING C4R O4' ? ?
SING C4R C3R ? ?
SING C4R H4R ? ?
SING O4' C1' ? ?
SING C3R O3R ? ?
SING C3R C2' ? ?
SING C3R H3R ? ?
SING O3R PB ? ?
SING C2' C1' ? ?
SING C2' H2' ? ?
SING C2' H2'' ? ?
SING C1' N1 ? ?
SING C1' H1' ? ?
SING N1 C2 ? ?
SING N1 C6 ? ?
DOUB C2 O2 ? ?
SING C2 N3 ? ?
SING N3 C4 ? ?
SING N3 HN3 ? ?
DOUB C4 O4 ? ?
SING C4 C5 ? ?
SING C5 C5A ? ?
SING C5 C6 ? ?
SING C5 C5T ? ?
SING C5A H5A1 ? ?
SING C5A H5A2 ? ?
SING C5A H5A3 ? ?
SING C6 C6T ? ?
SING C6 H6 ? ?
DOUB PB O5P ? ?
SING PB O4P ? ?
SING PB O5R ? ?
SING O4P H4P ? ?
SING O5R C5R ? ?
SING C5R C4' ? ?
SING C5R H5R1 ? ?
SING C5R H5R2 ? ?
SING O4R C1R ? ?
SING O4R C4' ? ?
SING C2R C1R ? ?
SING C2R C3' ? ?
SING C2R H2R1 ? ?
SING C2R H2R2 ? ?
SING C1R N1T ? ?
SING C1R H1R ? ?
SING N1T C2T ? ?
SING N1T C6T ? ?
DOUB C2T O2T ? ?
SING C2T N3T ? ?
SING N3T C4T ? ?
SING N3T HT ? ?
DOUB C4T O4T ? ?
SING C4T C5T ? ?
SING C5T C5M ? ?
SING C5T C6T ? ?
SING C5M H71 ? ?
SING C5M H72 ? ?
SING C5M H73 ? ?
SING C6T H6T ? ?
SING C4' C3' ? ?
SING C4' H4' ? ?
SING C3' O3' ? ?
SING C3' H1 ? ?
SING O3' HO3' ? ?
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$strand+ . . Eukaryota . . .
stop_
save_
#########################
# Experimental source #
#########################
save_experimental_source
_Saveframe_category experimental_source
loop_
_Mol_label
_Production_method
_Host_organism_name_common
_Genus
_Species
_Strain
_Vector_name
$strand+ 'chemically synthesized' . . . . .
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$strand+ 0.7 mM .
$strand- 0.7 mM .
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer1
_Saveframe_category NMR_spectrometer
_Manufacturer Varian
_Model Unity+
_Field_strength 750
_Details .
save_
save_NMR_spectrometer2
_Saveframe_category NMR_spectrometer
_Manufacturer Varian
_Model Unity+
_Field_strength 500
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_NOESY_1
_Saveframe_category NMR_applied_experiment
_Experiment_name NOESY
_Sample_label $sample_1
save_
save_DQF-COSY_2
_Saveframe_category NMR_applied_experiment
_Experiment_name DQF-COSY
_Sample_label $sample_1
save_
save_HELCO_3
_Saveframe_category NMR_applied_experiment
_Experiment_name HELCO
_Sample_label $sample_1
save_
save_hetero-TOCSY_4
_Saveframe_category NMR_applied_experiment
_Experiment_name hetero-TOCSY
_Sample_label $sample_1
save_
save_NMR_spec_expt__0_1
_Saveframe_category NMR_applied_experiment
_Experiment_name NOESY
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_2
_Saveframe_category NMR_applied_experiment
_Experiment_name DQF-COSY
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_3
_Saveframe_category NMR_applied_experiment
_Experiment_name HELCO
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_4
_Saveframe_category NMR_applied_experiment
_Experiment_name hetero-TOCSY
_BMRB_pulse_sequence_accession_number .
_Details .
save_
#######################
# Sample conditions #
#######################
save_sample_cond_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
pH* 6.6 0.1 n/a
temperature 278 1 K
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chem_shift_ref
_Saveframe_category chemical_shift_reference
_Details .
loop_
_Mol_common_name
_Atom_type
_Atom_isotope_number
_Atom_group
_Chem_shift_units
_Chem_shift_value
_Reference_method
_Reference_type
_External_reference_sample_geometry
_External_reference_location
_External_reference_axis
_Indirect_shift_ratio
DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0
DSS P 31 'methyl protons' ppm 0.0 . indirect . . . 0.404808636
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_chem_shift_set_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $sample_cond_1
_Chem_shift_reference_set_label $chem_shift_ref
_Mol_system_component_name strand+
_Text_data_format .
_Text_data .
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 . 1 DG H8 H 7.95 . 1
2 . 1 DG H1' H 5.96 . 1
3 . 1 DG H2' H 2.83 . 1
4 . 1 DG H2'' H 2.76 . 1
5 . 1 DG H3' H 4.90 . 5
6 . 1 DG H4' H 4.42 . 1
7 . 1 DG P P -4.17 . 5
8 . 2 DC H41 H 6.56 . 1
9 . 2 DC H42 H 8.47 . 1
10 . 2 DC H5 H 5.49 . 1
11 . 2 DC H6 H 7.51 . 1
12 . 2 DC H1' H 5.64 . 1
13 . 2 DC H2' H 2.49 . 1
14 . 2 DC H2'' H 2.20 . 1
15 . 2 DC H3' H 4.91 . 1
16 . 2 DC H4' H 4.23 . 5
17 . 2 DC P P -3.88 . 1
18 . 3 DA H2 H 7.81 . 5
19 . 3 DA H8 H 8.34 . 1
20 . 3 DA H1' H 6.26 . 1
21 . 3 DA H2' H 2.74 . 5
22 . 3 DA H2'' H 2.91 . 1
23 . 3 DA H3' H 4.47 . 1
24 . 3 DA H4' H 4.32 . 1
25 . 3 DA P P -4.21 . 5
26 . 4 DC H41 H 6.56 . 1
27 . 4 DC H42 H 8.20 . 1
28 . 4 DC H5 H 5.28 . 1
29 . 4 DC H6 H 7.23 . 1
30 . 4 DC H1' H 5.46 . 1
31 . 4 DC H2' H 1.86 . 1
32 . 4 DC H2'' H 2.25 . 1
33 . 4 DC H3' H 4.83 . 5
34 . 4 DC H4' H 4.13 . 1
35 . 4 DC P P -3.92 . 1
36 . 5 DG H1 H 12.54 . 1
37 . 5 DG H8 H 7.86 . 1
38 . 5 DG H1' H 5.53 . 1
39 . 5 DG H2' H 2.66 . 5
40 . 5 DG H2'' H 2.78 . 1
41 . 5 DG H3' H 4.83 . 5
42 . 5 DG H4' H 4.13 . 1
43 . 5 DG P P -4.08 . 1
44 . 6 DA H2 H 7.26 . 1
45 . 6 DA H8 H 8.16 . 1
46 . 6 DA H1' H 6.03 . 5
47 . 6 DA H2' H 2.75 . 1
48 . 6 DA H2'' H 2.96 . 1
49 . 6 DA H3' H 5.09 . 1
50 . 6 DA H4' H 4.28 . 5
51 . 6 DA P P -4.17 . 1
52 . 7 DA H2 H 7.81 . 1
53 . 7 DA H8 H 8.15 . 5
54 . 7 DA H1' H 6.28 . 1
55 . 7 DA H2' H 2.47 . 1
56 . 7 DA H2'' H 2.81 . 1
57 . 7 DA H3' H 4.51 . 5
58 . 7 DA H4' H 4.23 . 5
59 . 7 DA P P -4.43 . 1
60 . 8 DT H3 H 11.87 . 1
61 . 8 DT H6 H 4.46 . 1
62 . 8 DT H71 H 0.33 . 1
63 . 8 DT H72 H 0.33 . 1
64 . 8 DT H73 H 0.33 . 1
65 . 8 DT H1' H 5.59 . 1
66 . 8 DT H2' H 1.91 . 1
67 . 8 DT H2'' H 2.59 . 1
68 . 8 DT H3' H 4.75 . 1
69 . 8 DT H4' H 4.23 . 5
70 . 8 DT P P -4.53 . 1
71 . 9 TTD HT H 12.93 . 1
72 . 9 TTD H6 H 4.11 . 1
73 . 9 TTD H71 H 1.44 . 1
74 . 9 TTD H72 H 1.44 . 1
75 . 9 TTD H73 H 1.44 . 1
76 . 9 TTD H1' H 5.30 . 1
77 . 9 TTD H2' H 2.02 . 2
78 . 9 TTD H2'' H 2.02 . 2
79 . 9 TTD H3R H 4.93 . 5
80 . 9 TTD H4R H 3.91 . 1
81 . 9 TTD P P -2.54 . 1
82 . 10 DA H2 H 6.82 . 1
83 . 10 DA H8 H 8.31 . 1
84 . 10 DA H1' H 6.06 . 5
85 . 10 DA H2' H 2.50 . 1
86 . 10 DA H2'' H 2.85 . 5
87 . 10 DA H3' H 4.93 . 5
88 . 10 DA H4' H 4.46 . 1
89 . 10 DA P P -4.21 . 5
90 . 11 DA H2 H 7.68 . 1
91 . 11 DA H8 H 8.11 . 1
92 . 11 DA H1' H 6.06 . 5
93 . 11 DA H2' H 2.62 . 1
94 . 11 DA H2'' H 2.85 . 5
95 . 11 DA H3' H 4.88 . 1
96 . 11 DA H4' H 4.43 . 1
97 . 11 DA P P -3.99 . 1
98 . 12 DG H8 H 7.67 . 1
99 . 12 DG H1' H 6.05 . 5
100 . 12 DG H2' H 2.40 . 1
101 . 12 DG H2'' H 2.28 . 1
102 . 12 DG H3' H 4.64 . 1
103 . 12 DG H4' H 4.22 . 1
stop_
save_
save_chem_shift_set_2
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $sample_cond_1
_Chem_shift_reference_set_label $chem_shift_ref
_Mol_system_component_name strand-
_Text_data_format .
_Text_data .
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 . 1 DC H5 H 6.00 . 1
2 . 1 DC H6 H 7.98 . 1
3 . 1 DC H1' H 5.90 . 1
4 . 1 DC H2' H 2.66 . 5
5 . 1 DC H2'' H 2.42 . 1
6 . 1 DC H3' H 4.69 . 1
7 . 1 DC H4' H 4.16 . 1
8 . 1 DC P P -4.11 . 1
9 . 2 DT H3 H 14.34 . 1
10 . 2 DT H6 H 7.75 . 1
11 . 2 DT H71 H 1.74 . 1
12 . 2 DT H72 H 1.74 . 1
13 . 2 DT H73 H 1.74 . 1
14 . 2 DT H1' H 6.21 . 1
15 . 2 DT H2' H 2.30 . 5
16 . 2 DT H2'' H 2.67 . 1
17 . 2 DT H3' H 4.95 . 1
18 . 2 DT H4' H 4.33 . 1
19 . 2 DT P P -4.26 . 1
20 . 3 DT H3 H 13.47 . 1
21 . 3 DT H6 H 7.53 . 5
22 . 3 DT H71 H 1.79 . 1
23 . 3 DT H72 H 1.79 . 1
24 . 3 DT H73 H 1.79 . 1
25 . 3 DT H1' H 6.03 . 5
26 . 3 DT H2' H 2.30 . 5
27 . 3 DT H2'' H 2.74 . 1
28 . 3 DT H3' H 4.99 . 5
29 . 3 DT H4' H 4.51 . 5
30 . 3 DT P P -4.21 . 5
31 . 4 DA H2 H 6.05 . 5
32 . 4 DA H8 H 8.29 . 1
33 . 4 DA H1' H 5.91 . 1
34 . 4 DA H2' H 2.65 . 1
35 . 4 DA H2'' H 2.79 . 1
36 . 4 DA H3' H 4.99 . 5
37 . 4 DA H4' H 4.38 . 1
38 . 4 DA P P -3.80 . 1
39 . 5 DA H2 H 7.59 . 1
40 . 5 DA H8 H 8.15 . 1
41 . 5 DA H1' H 6.23 . 5
42 . 5 DA H2' H 2.60 . 1
43 . 5 DA H2'' H 2.90 . 1
44 . 5 DA H3' H 4.54 . 5
45 . 5 DA H4' H 4.25 . 1
46 . 5 DA P P -4.30 . 5
47 . 6 DT H3 H 13.74 . 1
48 . 6 DT H6 H 7.16 . 1
49 . 6 DT H71 H 1.29 . 1
50 . 6 DT H72 H 1.29 . 1
51 . 6 DT H73 H 1.29 . 1
52 . 6 DT H1' H 5.94 . 1
53 . 6 DT H2' H 2.01 . 1
54 . 6 DT H2'' H 2.57 . 1
55 . 6 DT H3' H 4.83 . 5
56 . 6 DT H4' H 4.19 . 1
57 . 6 DT P P -4.35 . 1
58 . 7 DT H3 H 13.79 . 1
59 . 7 DT H6 H 7.44 . 1
60 . 7 DT H71 H 1.55 . 1
61 . 7 DT H72 H 1.55 . 1
62 . 7 DT H73 H 1.55 . 1
63 . 7 DT H1' H 6.16 . 1
64 . 7 DT H2' H 2.21 . 1
65 . 7 DT H2'' H 2.58 . 1
66 . 7 DT H3' H 4.92 . 5
67 . 7 DT H4' H 4.28 . 5
68 . 7 DT P P -4.19 . 1
69 . 8 DC H41 H 6.86 . 1
70 . 8 DC H42 H 8.39 . 1
71 . 8 DC H5 H 5.65 . 1
72 . 8 DC H6 H 7.53 . 5
73 . 8 DC H1' H 5.70 . 1
74 . 8 DC H2' H 2.16 . 1
75 . 8 DC H2'' H 2.48 . 1
76 . 8 DC H3' H 4.92 . 5
77 . 8 DC H4' H 4.21 . 5
78 . 8 DC P P -4.06 . 1
79 . 9 DG H1 H 12.65 . 1
80 . 9 DG H8 H 7.99 . 1
81 . 9 DG H1' H 5.98 . 1
82 . 9 DG H2' H 2.66 . 5
83 . 9 DG H2'' H 2.80 . 5
84 . 9 DG H3' H 4.90 . 5
85 . 9 DG H4' H 4.40 . 1
86 . 9 DG P P -4.30 . 5
87 . 10 DT H3 H 13.81 . 1
88 . 10 DT H6 H 7.22 . 1
89 . 10 DT H71 H 1.50 . 1
90 . 10 DT H72 H 1.50 . 1
91 . 10 DT H73 H 1.50 . 1
92 . 10 DT H1' H 5.82 . 1
93 . 10 DT H2' H 2.06 . 1
94 . 10 DT H2'' H 2.44 . 1
95 . 10 DT H3' H 4.90 . 5
96 . 10 DT H4' H 4.21 . 5
97 . 10 DT P P -3.78 . 1
98 . 11 DG H1 H 12.89 . 1
99 . 11 DG H8 H 7.96 . 1
100 . 11 DG H1' H 5.51 . 1
101 . 11 DG H2' H 2.66 . 5
102 . 11 DG H2'' H 2.77 . 1
103 . 11 DG H3' H 5.02 . 1
104 . 11 DG H4' H 4.41 . 1
105 . 11 DG P P -3.83 . 1
106 . 12 DC H5 H 5.50 . 1
107 . 12 DC H6 H 7.52 . 1
108 . 12 DC H1' H 6.23 . 5
109 . 12 DC H2' H 2.66 . 5
110 . 12 DC H2'' H 2.21 . 5
111 . 12 DC H3' H 4.54 . 5
112 . 12 DC H4' H 4.09 . 1
stop_
save_