NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | item_count |
|
|
54461 |
2z2g   |
7392 | cing | 2-parsed | STAR | entry | full | 212 |
data_2z2g_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2z2g
_Study_list.ID 1
loop_
_Study.ID
_Study.Name
_Study.Type
_Study.Details
_Study.Entry_ID
_Study.Study_list_ID
1 "Conversion project" NMR . parsed_2z2g 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2z2g
_Entry.Title "Original constraint list(s)"
_Entry.Version_type original
_Entry.Submission_date .
_Entry.Accession_date .
_Entry.Last_release_date .
_Entry.Original_release_date .
_Entry.Origination .
_Entry.NMR_STAR_version 3.1
_Entry.Original_NMR_STAR_version .
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype .
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 2z2g "Master copy" parsed_2z2g
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2z2g
_Constraint_stat_list.ID 1
loop_
_Constraint_file.ID
_Constraint_file.Constraint_filename
_Constraint_file.Software_ID
_Constraint_file.Software_label
_Constraint_file.Software_name
_Constraint_file.Block_ID
_Constraint_file.Constraint_type
_Constraint_file.Constraint_subtype
_Constraint_file.Constraint_subsubtype
_Constraint_file.Constraint_number
_Constraint_file.Entry_ID
_Constraint_file.Constraint_stat_list_ID
1 2z2g.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2z2g 1
1 2z2g.mr . . XPLOR/CNS 2 distance "hydrogen bond" simple 30 parsed_2z2g 1
1 2z2g.mr . . XPLOR/CNS 3 "dihedral angle" "Not applicable" "Not applicable" 22 parsed_2z2g 1
1 2z2g.mr . . XPLOR/CNS 4 "dihedral angle" "Not applicable" "Not applicable" 37 parsed_2z2g 1
1 2z2g.mr . . XPLOR/CNS 5 "dihedral angle" "Not applicable" "Not applicable" 18 parsed_2z2g 1
1 2z2g.mr . . XPLOR/CNS 6 "dihedral angle" "Not applicable" "Not applicable" 105 parsed_2z2g 1
1 2z2g.mr . . "MR format" 7 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2z2g 1
stop_
save_
save_MR_file_comment_1
_Org_constr_file_comment.Sf_category org_constr_file_comment
_Org_constr_file_comment.Entry_ID parsed_2z2g
_Org_constr_file_comment.ID 1
_Org_constr_file_comment.Constraint_file_ID 1
_Org_constr_file_comment.Block_ID 1
_Org_constr_file_comment.Details "Generated by Wattos"
_Org_constr_file_comment.Comment
;
*HEADER DNA 22-MAY-07 2Z2G
*TITLE NMR STRUCTURE OF THE IQ-MODIFIED DODECAMER CTC[IQ]GGCGCCATC
*COMPND MOL_ID: 1;
*COMPND 2 MOLECULE: DNA (5'-
*COMPND 3 D(*DCP*DTP*DCP*DGP*DGP*DCP*DGP*DCP*DCP*DAP*DTP*DC)-3');
*COMPND 4 CHAIN: A;
*COMPND 5 ENGINEERED: YES;
*COMPND 6 MOL_ID: 2;
*COMPND 7 MOLECULE: DNA (5'-
*COMPND 8 D(*DGP*DAP*DTP*DGP*DGP*DCP*DGP*DCP*DCP*DGP*DAP*DG)-3');
*COMPND 9 CHAIN: B;
*COMPND 10 ENGINEERED: YES
*SOURCE MOL_ID: 1;
*SOURCE 2 SYNTHETIC: YES;
*SOURCE 3 OTHER_DETAILS: THE UNMODIFIED OLIGODEOXYNUCLEOTIDE 5'-
*SOURCE 4 D(GATGGCGCCGAG)-3' WAS OBTAINED FROM THE MIDLAND CERTIFIED
*SOURCE 5 REAGENT COMPANY, AND HAD BEEN PURIFIED BY ANION EXCHANGE
*SOURCE 6 CHROMATOGRAPHY. THE IQ-ADDUCTED OLIGODEOXYNUCLEOTIDES 5'-
*SOURCE 7 D(CTCXGCGCCATC)-3' AND 5'-D(CTCGXCGCCATC)-3' WERE
*SOURCE 8 SYNTHESIZED AND PURIFIED AS DESCRIBED IN PAPER BY ELMQUIST,
*SOURCE 9 C. ERIC.[J. AM. CHEM. SOC., VOL. 126, NO. 36, 2004].;
*SOURCE 10 MOL_ID: 2;
*SOURCE 11 SYNTHETIC: YES
*KEYWDS NMR STRUCTURE, NAR1IQ1, RMD CALCULATIONS, NOESY, COSY,
*KEYWDS 2 REFINEMENT, IQ, ADDUCT, DNA
*EXPDTA NMR, 10 STRUCTURES
*AUTHOR F.WANG, C.E.ELMQUIST, J.S.STOVER, C.J.RIZZO, M.P.STONE
*REVDAT 1 02-OCT-07 2Z2G 0
;
save_
save_CNS/XPLOR_distance_constraints_2
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID parsed_2z2g
_Distance_constraint_list.ID 1
_Distance_constraint_list.Constraint_type "hydrogen bond"
_Distance_constraint_list.Constraint_file_ID 1
_Distance_constraint_list.Block_ID 2
_Distance_constraint_list.Details "Generated by Wattos"
loop_
_Dist_constraint_tree.Constraint_ID
_Dist_constraint_tree.Node_ID
_Dist_constraint_tree.Down_node_ID
_Dist_constraint_tree.Right_node_ID
_Dist_constraint_tree.Logic_operation
_Dist_constraint_tree.Entry_ID
_Dist_constraint_tree.Distance_constraint_list_ID
1 1 . . . parsed_2z2g 1
2 1 . . . parsed_2z2g 1
3 1 . . . parsed_2z2g 1
4 1 . . . parsed_2z2g 1
5 1 . . . parsed_2z2g 1
6 1 . . . parsed_2z2g 1
7 1 . . . parsed_2z2g 1
8 1 . . . parsed_2z2g 1
9 1 . . . parsed_2z2g 1
10 1 . . . parsed_2z2g 1
11 1 . . . parsed_2z2g 1
12 1 . . . parsed_2z2g 1
13 1 . . . parsed_2z2g 1
14 1 . . . parsed_2z2g 1
15 1 . . . parsed_2z2g 1
16 1 . . . parsed_2z2g 1
17 1 . . . parsed_2z2g 1
18 1 . . . parsed_2z2g 1
19 1 . . . parsed_2z2g 1
20 1 . . . parsed_2z2g 1
21 1 . . . parsed_2z2g 1
22 1 . . . parsed_2z2g 1
23 1 . . . parsed_2z2g 1
24 1 . . . parsed_2z2g 1
25 1 . . . parsed_2z2g 1
26 1 . . . parsed_2z2g 1
27 1 . . . parsed_2z2g 1
28 1 . . . parsed_2z2g 1
29 1 . . . parsed_2z2g 1
30 1 . . . parsed_2z2g 1
stop_
loop_
_Dist_constraint.Tree_node_member_constraint_ID
_Dist_constraint.Tree_node_member_node_ID
_Dist_constraint.Constraint_tree_node_member_ID
_Dist_constraint.Assembly_atom_ID
_Dist_constraint.Entity_assembly_ID
_Dist_constraint.Entity_ID
_Dist_constraint.Comp_index_ID
_Dist_constraint.Seq_ID
_Dist_constraint.Comp_ID
_Dist_constraint.Atom_ID
_Dist_constraint.Resonance_ID
_Dist_constraint.Auth_asym_ID
_Dist_constraint.Auth_seq_ID
_Dist_constraint.Auth_comp_ID
_Dist_constraint.Auth_atom_ID
_Dist_constraint.Entry_ID
_Dist_constraint.Distance_constraint_list_ID
1 1 1 . . . . . . . . . 1 . N4 parsed_2z2g 1
1 1 2 . . . . . . . . . 24 . O6 parsed_2z2g 1
2 1 1 . . . . . . . . . 1 . N3 parsed_2z2g 1
2 1 2 . . . . . . . . . 24 . N1 parsed_2z2g 1
3 1 1 . . . . . . . . . 1 . O2 parsed_2z2g 1
3 1 2 . . . . . . . . . 24 . N2 parsed_2z2g 1
4 1 1 . . . . . . . . . 2 . O4 parsed_2z2g 1
4 1 2 . . . . . . . . . 23 . N6 parsed_2z2g 1
5 1 1 . . . . . . . . . 2 . N3 parsed_2z2g 1
5 1 2 . . . . . . . . . 23 . N1 parsed_2z2g 1
6 1 1 . . . . . . . . . 3 . N4 parsed_2z2g 1
6 1 2 . . . . . . . . . 22 . O6 parsed_2z2g 1
7 1 1 . . . . . . . . . 3 . N3 parsed_2z2g 1
7 1 2 . . . . . . . . . 22 . N1 parsed_2z2g 1
8 1 1 . . . . . . . . . 3 . O2 parsed_2z2g 1
8 1 2 . . . . . . . . . 22 . N2 parsed_2z2g 1
9 1 1 . . . . . . . . . 5 . O6 parsed_2z2g 1
9 1 2 . . . . . . . . . 20 . N4 parsed_2z2g 1
10 1 1 . . . . . . . . . 5 . N1 parsed_2z2g 1
10 1 2 . . . . . . . . . 20 . N3 parsed_2z2g 1
11 1 1 . . . . . . . . . 5 . N2 parsed_2z2g 1
11 1 2 . . . . . . . . . 20 . O2 parsed_2z2g 1
12 1 1 . . . . . . . . . 6 . N4 parsed_2z2g 1
12 1 2 . . . . . . . . . 19 . O6 parsed_2z2g 1
13 1 1 . . . . . . . . . 6 . N3 parsed_2z2g 1
13 1 2 . . . . . . . . . 19 . N1 parsed_2z2g 1
14 1 1 . . . . . . . . . 6 . O2 parsed_2z2g 1
14 1 2 . . . . . . . . . 19 . N2 parsed_2z2g 1
15 1 1 . . . . . . . . . 7 . O6 parsed_2z2g 1
15 1 2 . . . . . . . . . 18 . N4 parsed_2z2g 1
16 1 1 . . . . . . . . . 7 . N1 parsed_2z2g 1
16 1 2 . . . . . . . . . 18 . N3 parsed_2z2g 1
17 1 1 . . . . . . . . . 7 . N2 parsed_2z2g 1
17 1 2 . . . . . . . . . 18 . O2 parsed_2z2g 1
18 1 1 . . . . . . . . . 8 . N4 parsed_2z2g 1
18 1 2 . . . . . . . . . 17 . O6 parsed_2z2g 1
19 1 1 . . . . . . . . . 8 . N3 parsed_2z2g 1
19 1 2 . . . . . . . . . 17 . N1 parsed_2z2g 1
20 1 1 . . . . . . . . . 8 . O2 parsed_2z2g 1
20 1 2 . . . . . . . . . 17 . N2 parsed_2z2g 1
21 1 1 . . . . . . . . . 9 . N4 parsed_2z2g 1
21 1 2 . . . . . . . . . 16 . O6 parsed_2z2g 1
22 1 1 . . . . . . . . . 9 . N3 parsed_2z2g 1
22 1 2 . . . . . . . . . 16 . N1 parsed_2z2g 1
23 1 1 . . . . . . . . . 9 . O2 parsed_2z2g 1
23 1 2 . . . . . . . . . 16 . N2 parsed_2z2g 1
24 1 1 . . . . . . . . . 10 . N6 parsed_2z2g 1
24 1 2 . . . . . . . . . 15 . O4 parsed_2z2g 1
25 1 1 . . . . . . . . . 10 . N1 parsed_2z2g 1
25 1 2 . . . . . . . . . 15 . N3 parsed_2z2g 1
26 1 1 . . . . . . . . . 11 . O4 parsed_2z2g 1
26 1 2 . . . . . . . . . 14 . N6 parsed_2z2g 1
27 1 1 . . . . . . . . . 11 . N3 parsed_2z2g 1
27 1 2 . . . . . . . . . 14 . N1 parsed_2z2g 1
28 1 1 . . . . . . . . . 12 . N4 parsed_2z2g 1
28 1 2 . . . . . . . . . 13 . O6 parsed_2z2g 1
29 1 1 . . . . . . . . . 12 . N3 parsed_2z2g 1
29 1 2 . . . . . . . . . 13 . N1 parsed_2z2g 1
30 1 1 . . . . . . . . . 12 . O2 parsed_2z2g 1
30 1 2 . . . . . . . . . 13 . N2 parsed_2z2g 1
stop_
loop_
_Dist_constraint_value.Constraint_ID
_Dist_constraint_value.Tree_node_ID
_Dist_constraint_value.Source_experiment_ID
_Dist_constraint_value.Spectral_peak_ID
_Dist_constraint_value.Intensity_val
_Dist_constraint_value.Intensity_lower_val_err
_Dist_constraint_value.Intensity_upper_val_err
_Dist_constraint_value.Distance_val
_Dist_constraint_value.Distance_lower_bound_val
_Dist_constraint_value.Distance_upper_bound_val
_Dist_constraint_value.Entry_ID
_Dist_constraint_value.Distance_constraint_list_ID
1 1 . . . . . 2.91 2.76 3.06 parsed_2z2g 1
2 1 . . . . . 2.95 2.80 3.10 parsed_2z2g 1
3 1 . . . . . 2.86 2.71 3.01 parsed_2z2g 1
4 1 . . . . . 2.95 2.85 3.05 parsed_2z2g 1
5 1 . . . . . 2.82 2.72 2.92 parsed_2z2g 1
6 1 . . . . . 2.91 2.81 3.01 parsed_2z2g 1
7 1 . . . . . 2.95 2.85 3.05 parsed_2z2g 1
8 1 . . . . . 2.86 2.76 2.96 parsed_2z2g 1
9 1 . . . . . 2.91 2.76 3.06 parsed_2z2g 1
10 1 . . . . . 2.95 2.80 3.10 parsed_2z2g 1
11 1 . . . . . 2.86 2.71 3.01 parsed_2z2g 1
12 1 . . . . . 2.91 2.81 3.01 parsed_2z2g 1
13 1 . . . . . 2.95 2.85 3.05 parsed_2z2g 1
14 1 . . . . . 2.86 2.76 2.96 parsed_2z2g 1
15 1 . . . . . 2.91 2.81 3.01 parsed_2z2g 1
16 1 . . . . . 2.95 2.85 3.05 parsed_2z2g 1
17 1 . . . . . 2.86 2.76 2.96 parsed_2z2g 1
18 1 . . . . . 2.91 2.81 3.01 parsed_2z2g 1
19 1 . . . . . 2.95 2.85 3.05 parsed_2z2g 1
20 1 . . . . . 2.86 2.76 2.96 parsed_2z2g 1
21 1 . . . . . 2.91 2.81 3.01 parsed_2z2g 1
22 1 . . . . . 2.95 2.85 3.05 parsed_2z2g 1
23 1 . . . . . 2.86 2.76 2.96 parsed_2z2g 1
24 1 . . . . . 2.95 2.85 3.05 parsed_2z2g 1
25 1 . . . . . 2.82 2.72 2.92 parsed_2z2g 1
26 1 . . . . . 2.95 2.85 3.05 parsed_2z2g 1
27 1 . . . . . 2.82 2.72 2.92 parsed_2z2g 1
28 1 . . . . . 2.91 2.76 3.06 parsed_2z2g 1
29 1 . . . . . 2.95 2.80 3.10 parsed_2z2g 1
30 1 . . . . . 2.86 2.71 3.01 parsed_2z2g 1
stop_
loop_
_Dist_constraint_comment_org.ID
_Dist_constraint_comment_org.Comment_text
_Dist_constraint_comment_org.Comment_begin_line
_Dist_constraint_comment_org.Comment_begin_column
_Dist_constraint_comment_org.Comment_end_line
_Dist_constraint_comment_org.Comment_end_column
_Dist_constraint_comment_org.Entry_ID
_Dist_constraint_comment_org.Distance_constraint_list_ID
1 "message=on echo=on" 3 1 3 26 parsed_2z2g 1
2
;
hydrogen bonds restraints CTCGGCGCCATC
C:G Base Pair
;
4 1 5 15 parsed_2z2g 1
3 "T:A Base Pair" 9 1 9 15 parsed_2z2g 1
4 "C:G Base Pair" 12 1 12 15 parsed_2z2g 1
5
;
IQ:C Base Pair
assign (resid 4 and name O6) (resid 21 and name N4) 2.91 0.10 0.10
assign (resid 4 and name N1) (resid 21 and name N3) 2.95 0.10 0.10
assign (resid 4 and name N2) (resid 21 and name O2) 2.86 0.10 0.10
G:C Base Pair
;
16 1 20 15 parsed_2z2g 1
6 "C:G Base Pair" 24 1 24 15 parsed_2z2g 1
7 "G:C Base Pair" 28 1 28 15 parsed_2z2g 1
8 "C:G Base Pair" 32 1 32 15 parsed_2z2g 1
9 "C:G Base Pair" 36 1 36 15 parsed_2z2g 1
10 "A:T Base Pair" 40 1 40 15 parsed_2z2g 1
11 "T:A Base Pair" 43 1 43 15 parsed_2z2g 1
12 "C:G Base Pair" 46 1 46 15 parsed_2z2g 1
stop_
save_
save_CNS/XPLOR_dihedral_3
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_2z2g
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 3
_Torsion_angle_constraint_list.Details "Generated by Wattos"
loop_
_Torsion_angle_constraint.ID
_Torsion_angle_constraint.Torsion_angle_name
_Torsion_angle_constraint.Assembly_atom_ID_1
_Torsion_angle_constraint.Entity_assembly_ID_1
_Torsion_angle_constraint.Entity_ID_1
_Torsion_angle_constraint.Comp_index_ID_1
_Torsion_angle_constraint.Seq_ID_1
_Torsion_angle_constraint.Comp_ID_1
_Torsion_angle_constraint.Atom_ID_1
_Torsion_angle_constraint.Resonance_ID_1
_Torsion_angle_constraint.Assembly_atom_ID_2
_Torsion_angle_constraint.Entity_assembly_ID_2
_Torsion_angle_constraint.Entity_ID_2
_Torsion_angle_constraint.Comp_index_ID_2
_Torsion_angle_constraint.Seq_ID_2
_Torsion_angle_constraint.Comp_ID_2
_Torsion_angle_constraint.Atom_ID_2
_Torsion_angle_constraint.Resonance_ID_2
_Torsion_angle_constraint.Assembly_atom_ID_3
_Torsion_angle_constraint.Entity_assembly_ID_3
_Torsion_angle_constraint.Entity_ID_3
_Torsion_angle_constraint.Comp_index_ID_3
_Torsion_angle_constraint.Seq_ID_3
_Torsion_angle_constraint.Comp_ID_3
_Torsion_angle_constraint.Atom_ID_3
_Torsion_angle_constraint.Resonance_ID_3
_Torsion_angle_constraint.Assembly_atom_ID_4
_Torsion_angle_constraint.Entity_assembly_ID_4
_Torsion_angle_constraint.Entity_ID_4
_Torsion_angle_constraint.Comp_index_ID_4
_Torsion_angle_constraint.Seq_ID_4
_Torsion_angle_constraint.Comp_ID_4
_Torsion_angle_constraint.Atom_ID_4
_Torsion_angle_constraint.Resonance_ID_4
_Torsion_angle_constraint.Angle_lower_bound_val
_Torsion_angle_constraint.Angle_upper_bound_val
_Torsion_angle_constraint.Source_experiment_ID
_Torsion_angle_constraint.Auth_asym_ID_1
_Torsion_angle_constraint.Auth_seq_ID_1
_Torsion_angle_constraint.Auth_comp_ID_1
_Torsion_angle_constraint.Auth_atom_ID_1
_Torsion_angle_constraint.Auth_asym_ID_2
_Torsion_angle_constraint.Auth_seq_ID_2
_Torsion_angle_constraint.Auth_comp_ID_2
_Torsion_angle_constraint.Auth_atom_ID_2
_Torsion_angle_constraint.Auth_asym_ID_3
_Torsion_angle_constraint.Auth_seq_ID_3
_Torsion_angle_constraint.Auth_comp_ID_3
_Torsion_angle_constraint.Auth_atom_ID_3
_Torsion_angle_constraint.Auth_asym_ID_4
_Torsion_angle_constraint.Auth_seq_ID_4
_Torsion_angle_constraint.Auth_comp_ID_4
_Torsion_angle_constraint.Auth_atom_ID_4
_Torsion_angle_constraint.Entry_ID
_Torsion_angle_constraint.Torsion_angle_constraint_list_ID
1 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -15.0 15.0 . . 1 . C2 . 1 . N3 . 24 . N1 . 24 . C2 parsed_2z2g 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 165.0 195.0 . . 1 . N3 . 1 . C4 . 24 . C2 . 24 . N1 parsed_2z2g 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -5.0 5.0 . . 2 . C2 . 2 . N3 . 23 . N1 . 23 . C2 parsed_2z2g 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 175.0 185.0 . . 2 . N3 . 2 . C4 . 23 . C2 . 23 . N1 parsed_2z2g 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -5.0 5.0 . . 3 . C2 . 3 . N3 . 22 . N1 . 22 . C2 parsed_2z2g 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 175.0 185.0 . . 3 . N3 . 3 . C4 . 22 . C2 . 22 . N1 parsed_2z2g 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -10.0 10.0 . . 5 . C2 . 5 . N1 . 20 . N3 . 20 . C2 parsed_2z2g 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 190.0 . . 5 . C2 . 5 . N1 . 20 . N3 . 20 . C4 parsed_2z2g 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -5.0 5.0 . . 6 . C2 . 6 . N3 . 19 . N1 . 19 . C2 parsed_2z2g 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 175.0 185.0 . . 6 . N3 . 6 . C4 . 19 . C2 . 19 . N1 parsed_2z2g 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -5.0 5.0 . . 7 . C2 . 7 . N1 . 18 . N3 . 18 . C2 parsed_2z2g 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 175.0 185.0 . . 7 . C2 . 7 . N1 . 18 . N3 . 18 . C4 parsed_2z2g 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -5.0 5.0 . . 8 . C2 . 8 . N3 . 17 . N1 . 17 . C2 parsed_2z2g 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 175.0 185.0 . . 8 . N3 . 8 . C4 . 17 . C2 . 17 . N1 parsed_2z2g 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -5.0 5.0 . . 9 . C2 . 9 . N3 . 16 . N1 . 16 . C2 parsed_2z2g 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 175.0 185.0 . . 9 . N3 . 9 . C4 . 16 . C2 . 16 . N1 parsed_2z2g 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -5.0 5.0 . . 10 . C2 . 10 . N1 . 15 . N3 . 15 . C2 parsed_2z2g 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 175.0 185.0 . . 10 . C2 . 10 . N1 . 15 . N3 . 15 . C4 parsed_2z2g 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -5.0 5.0 . . 11 . C2 . 11 . N3 . 14 . N1 . 14 . C2 parsed_2z2g 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 175.0 185.0 . . 11 . N3 . 11 . C4 . 14 . C2 . 14 . N1 parsed_2z2g 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -15.0 15.0 . . 12 . C2 . 12 . N3 . 13 . N1 . 13 . C2 parsed_2z2g 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 165.0 195.0 . . 12 . N3 . 12 . C4 . 13 . C2 . 13 . N1 parsed_2z2g 1
stop_
loop_
_TA_constraint_comment_org.ID
_TA_constraint_comment_org.Comment_text
_TA_constraint_comment_org.Comment_begin_line
_TA_constraint_comment_org.Comment_begin_column
_TA_constraint_comment_org.Comment_end_line
_TA_constraint_comment_org.Comment_end_column
_TA_constraint_comment_org.Entry_ID
_TA_constraint_comment_org.Torsion_angle_constraint_list_ID
1 "message=on echo=on" 1 1 1 26 parsed_2z2g 1
2
;
restraints dihedral reset, read book xplor p117
bases planes CTCGGCGCCATC
C:G
;
2 1 4 5 parsed_2z2g 1
3 T:A 9 1 9 5 parsed_2z2g 1
4 C:G 14 1 14 5 parsed_2z2g 1
5
;
IQ:C
assign (resid 4 and name C2 ) (resid 4 and name N1 )
(resid 21 and name N3 ) (resid 21 and name C2 ) 20.0 0.0 5.0 2
assign (resid 4 and name C2 ) (resid 4 and name N1 )
(resid 21 and name N3 ) (resid 21 and name C4 ) 20.0 180.0 5.0 2
G:C
;
19 1 24 5 parsed_2z2g 1
6 C:G 29 1 29 5 parsed_2z2g 1
7 G:C 34 1 34 5 parsed_2z2g 1
8 C:G 39 1 39 5 parsed_2z2g 1
9 C:G 44 1 44 5 parsed_2z2g 1
10 A:T 49 1 49 5 parsed_2z2g 1
11 T:A 54 1 54 5 parsed_2z2g 1
12 C:G 59 1 59 5 parsed_2z2g 1
stop_
save_
save_CNS/XPLOR_dihedral_4
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_2z2g
_Torsion_angle_constraint_list.ID 2
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 4
_Torsion_angle_constraint_list.Details "Generated by Wattos"
loop_
_Torsion_angle_constraint.ID
_Torsion_angle_constraint.Torsion_angle_name
_Torsion_angle_constraint.Assembly_atom_ID_1
_Torsion_angle_constraint.Entity_assembly_ID_1
_Torsion_angle_constraint.Entity_ID_1
_Torsion_angle_constraint.Comp_index_ID_1
_Torsion_angle_constraint.Seq_ID_1
_Torsion_angle_constraint.Comp_ID_1
_Torsion_angle_constraint.Atom_ID_1
_Torsion_angle_constraint.Resonance_ID_1
_Torsion_angle_constraint.Assembly_atom_ID_2
_Torsion_angle_constraint.Entity_assembly_ID_2
_Torsion_angle_constraint.Entity_ID_2
_Torsion_angle_constraint.Comp_index_ID_2
_Torsion_angle_constraint.Seq_ID_2
_Torsion_angle_constraint.Comp_ID_2
_Torsion_angle_constraint.Atom_ID_2
_Torsion_angle_constraint.Resonance_ID_2
_Torsion_angle_constraint.Assembly_atom_ID_3
_Torsion_angle_constraint.Entity_assembly_ID_3
_Torsion_angle_constraint.Entity_ID_3
_Torsion_angle_constraint.Comp_index_ID_3
_Torsion_angle_constraint.Seq_ID_3
_Torsion_angle_constraint.Comp_ID_3
_Torsion_angle_constraint.Atom_ID_3
_Torsion_angle_constraint.Resonance_ID_3
_Torsion_angle_constraint.Assembly_atom_ID_4
_Torsion_angle_constraint.Entity_assembly_ID_4
_Torsion_angle_constraint.Entity_ID_4
_Torsion_angle_constraint.Comp_index_ID_4
_Torsion_angle_constraint.Seq_ID_4
_Torsion_angle_constraint.Comp_ID_4
_Torsion_angle_constraint.Atom_ID_4
_Torsion_angle_constraint.Resonance_ID_4
_Torsion_angle_constraint.Angle_lower_bound_val
_Torsion_angle_constraint.Angle_upper_bound_val
_Torsion_angle_constraint.Source_experiment_ID
_Torsion_angle_constraint.Auth_asym_ID_1
_Torsion_angle_constraint.Auth_seq_ID_1
_Torsion_angle_constraint.Auth_comp_ID_1
_Torsion_angle_constraint.Auth_atom_ID_1
_Torsion_angle_constraint.Auth_asym_ID_2
_Torsion_angle_constraint.Auth_seq_ID_2
_Torsion_angle_constraint.Auth_comp_ID_2
_Torsion_angle_constraint.Auth_atom_ID_2
_Torsion_angle_constraint.Auth_asym_ID_3
_Torsion_angle_constraint.Auth_seq_ID_3
_Torsion_angle_constraint.Auth_comp_ID_3
_Torsion_angle_constraint.Auth_atom_ID_3
_Torsion_angle_constraint.Auth_asym_ID_4
_Torsion_angle_constraint.Auth_seq_ID_4
_Torsion_angle_constraint.Auth_comp_ID_4
_Torsion_angle_constraint.Auth_atom_ID_4
_Torsion_angle_constraint.Entry_ID
_Torsion_angle_constraint.Torsion_angle_constraint_list_ID
1 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 1 . O3' . 2 . P . 2 . O5' . 2 . C5' parsed_2z2g 2
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 2 . O3' . 3 . P . 3 . O5' . 3 . C5' parsed_2z2g 2
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 5 . O3' . 6 . P . 6 . O5' . 6 . C5' parsed_2z2g 2
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -75.0 -45.0 . . 6 . O3' . 7 . P . 7 . O5' . 7 . C5' parsed_2z2g 2
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -75.0 -45.0 . . 7 . O3' . 8 . P . 8 . O5' . 8 . C5' parsed_2z2g 2
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -75.0 -45.0 . . 8 . O3' . 9 . P . 9 . O5' . 9 . C5' parsed_2z2g 2
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -75.0 -45.0 . . 9 . O3' . 10 . P . 10 . O5' . 10 . C5' parsed_2z2g 2
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -75.0 -45.0 . . 10 . O3' . 11 . P . 11 . O5' . 11 . C5' parsed_2z2g 2
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -75.0 -45.0 . . 11 . O3' . 12 . P . 12 . O5' . 12 . C5' parsed_2z2g 2
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -75.0 -45.0 . . 13 . O3' . 14 . P . 14 . O5' . 14 . C5' parsed_2z2g 2
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -75.0 -45.0 . . 14 . O3' . 15 . P . 15 . O5' . 15 . C5' parsed_2z2g 2
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -75.0 -45.0 . . 15 . O3' . 16 . P . 16 . O5' . 16 . C5' parsed_2z2g 2
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -75.0 -45.0 . . 16 . O3' . 17 . P . 17 . O5' . 17 . C5' parsed_2z2g 2
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -75.0 -45.0 . . 17 . O3' . 18 . P . 18 . O5' . 18 . C5' parsed_2z2g 2
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -75.0 -45.0 . . 18 . O3' . 19 . P . 19 . O5' . 19 . C5' parsed_2z2g 2
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -75.0 -45.0 . . 19 . O3' . 20 . P . 20 . O5' . 20 . C5' parsed_2z2g 2
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 22 . O3' . 23 . P . 23 . O5' . 23 . C5' parsed_2z2g 2
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 23 . O3' . 24 . P . 24 . O5' . 24 . C5' parsed_2z2g 2
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 140.0 200.0 . . 2 . P . 2 . O5' . 2 . C5' . 2 . C4' parsed_2z2g 2
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 140.0 200.0 . . 3 . P . 3 . O5' . 3 . C5' . 3 . C4' parsed_2z2g 2
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 140.0 200.0 . . 5 . P . 5 . O5' . 5 . C5' . 5 . C4' parsed_2z2g 2
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 155.0 185.0 . . 6 . P . 6 . O5' . 6 . C5' . 6 . C4' parsed_2z2g 2
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 155.0 185.0 . . 7 . P . 7 . O5' . 7 . C5' . 7 . C4' parsed_2z2g 2
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 155.0 185.0 . . 8 . P . 8 . O5' . 8 . C5' . 8 . C4' parsed_2z2g 2
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 155.0 185.0 . . 9 . P . 9 . O5' . 9 . C5' . 9 . C4' parsed_2z2g 2
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 155.0 185.0 . . 10 . P . 10 . O5' . 10 . C5' . 10 . C4' parsed_2z2g 2
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 155.0 185.0 . . 11 . P . 11 . O5' . 11 . C5' . 11 . C4' parsed_2z2g 2
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 155.0 185.0 . . 12 . P . 12 . O5' . 12 . C5' . 12 . C4' parsed_2z2g 2
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 155.0 185.0 . . 14 . P . 14 . O5' . 14 . C5' . 14 . C4' parsed_2z2g 2
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 155.0 185.0 . . 15 . P . 15 . O5' . 15 . C5' . 15 . C4' parsed_2z2g 2
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 155.0 185.0 . . 16 . P . 16 . O5' . 16 . C5' . 16 . C4' parsed_2z2g 2
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 155.0 185.0 . . 17 . P . 17 . O5' . 17 . C5' . 17 . C4' parsed_2z2g 2
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 155.0 185.0 . . 18 . P . 18 . O5' . 18 . C5' . 18 . C4' parsed_2z2g 2
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 155.0 185.0 . . 19 . P . 19 . O5' . 19 . C5' . 19 . C4' parsed_2z2g 2
35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 140.0 200.0 . . 22 . P . 22 . O5' . 22 . C5' . 22 . C4' parsed_2z2g 2
36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 140.0 200.0 . . 23 . P . 23 . O5' . 23 . C5' . 23 . C4' parsed_2z2g 2
37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 140.0 200.0 . . 24 . P . 24 . O5' . 24 . C5' . 24 . C4' parsed_2z2g 2
stop_
loop_
_TA_constraint_comment_org.ID
_TA_constraint_comment_org.Comment_text
_TA_constraint_comment_org.Comment_begin_line
_TA_constraint_comment_org.Comment_begin_column
_TA_constraint_comment_org.Comment_end_line
_TA_constraint_comment_org.Comment_end_column
_TA_constraint_comment_org.Entry_ID
_TA_constraint_comment_org.Torsion_angle_constraint_list_ID
1
;
message=off echo=off
message=off echo=off
;
3 1 5 28 parsed_2z2g 2
2 "alfa from reference NMR structure of Dickerson dodecamer" 6 1 6 58 parsed_2z2g 2
3
;
assign (resid 3 and name O3') (resid 4 and name P )
(resid 4 and name O5') (resid 4 and name C5') 10.0 -60.0 30.0 2
assign (resid 4 and name O3') (resid 5 and name P )
(resid 5 and name O5') (resid 5 and name C5') 10.0 -60.0 30.0 2
;
11 1 14 78 parsed_2z2g 2
4
;
assign (resid 20 and name O3') (resid 21 and name P )
(resid 21 and name O5') (resid 21 and name C5') 10.0 -60.0 30.0 2
assign (resid 21 and name O3') (resid 22 and name P )
(resid 22 and name O5') (resid 22 and name C5') 10.0 -60.0 30.0 2
;
43 1 46 78 parsed_2z2g 2
5 beta 52 1 52 6 parsed_2z2g 2
6
;
assign (resid 4 and name P ) (resid 4 and name O5')
(resid 4 and name C5') (resid 4 and name C4') 10.0 170.0 30.0 2
;
57 1 58 77 parsed_2z2g 2
7
;
assign (resid 20 and name P ) (resid 20 and name O5')
(resid 20 and name C5') (resid 20 and name C4') 10.0 170.0 30.0 2
assign (resid 21 and name P ) (resid 21 and name O5')
(resid 21 and name C5') (resid 21 and name C4') 10.0 170.0 30.0 2
;
87 1 90 77 parsed_2z2g 2
stop_
save_
save_CNS/XPLOR_dihedral_5
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_2z2g
_Torsion_angle_constraint_list.ID 3
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 5
_Torsion_angle_constraint_list.Details "Generated by Wattos"
loop_
_Torsion_angle_constraint.ID
_Torsion_angle_constraint.Torsion_angle_name
_Torsion_angle_constraint.Assembly_atom_ID_1
_Torsion_angle_constraint.Entity_assembly_ID_1
_Torsion_angle_constraint.Entity_ID_1
_Torsion_angle_constraint.Comp_index_ID_1
_Torsion_angle_constraint.Seq_ID_1
_Torsion_angle_constraint.Comp_ID_1
_Torsion_angle_constraint.Atom_ID_1
_Torsion_angle_constraint.Resonance_ID_1
_Torsion_angle_constraint.Assembly_atom_ID_2
_Torsion_angle_constraint.Entity_assembly_ID_2
_Torsion_angle_constraint.Entity_ID_2
_Torsion_angle_constraint.Comp_index_ID_2
_Torsion_angle_constraint.Seq_ID_2
_Torsion_angle_constraint.Comp_ID_2
_Torsion_angle_constraint.Atom_ID_2
_Torsion_angle_constraint.Resonance_ID_2
_Torsion_angle_constraint.Assembly_atom_ID_3
_Torsion_angle_constraint.Entity_assembly_ID_3
_Torsion_angle_constraint.Entity_ID_3
_Torsion_angle_constraint.Comp_index_ID_3
_Torsion_angle_constraint.Seq_ID_3
_Torsion_angle_constraint.Comp_ID_3
_Torsion_angle_constraint.Atom_ID_3
_Torsion_angle_constraint.Resonance_ID_3
_Torsion_angle_constraint.Assembly_atom_ID_4
_Torsion_angle_constraint.Entity_assembly_ID_4
_Torsion_angle_constraint.Entity_ID_4
_Torsion_angle_constraint.Comp_index_ID_4
_Torsion_angle_constraint.Seq_ID_4
_Torsion_angle_constraint.Comp_ID_4
_Torsion_angle_constraint.Atom_ID_4
_Torsion_angle_constraint.Resonance_ID_4
_Torsion_angle_constraint.Angle_lower_bound_val
_Torsion_angle_constraint.Angle_upper_bound_val
_Torsion_angle_constraint.Source_experiment_ID
_Torsion_angle_constraint.Auth_asym_ID_1
_Torsion_angle_constraint.Auth_seq_ID_1
_Torsion_angle_constraint.Auth_comp_ID_1
_Torsion_angle_constraint.Auth_atom_ID_1
_Torsion_angle_constraint.Auth_asym_ID_2
_Torsion_angle_constraint.Auth_seq_ID_2
_Torsion_angle_constraint.Auth_comp_ID_2
_Torsion_angle_constraint.Auth_atom_ID_2
_Torsion_angle_constraint.Auth_asym_ID_3
_Torsion_angle_constraint.Auth_seq_ID_3
_Torsion_angle_constraint.Auth_comp_ID_3
_Torsion_angle_constraint.Auth_atom_ID_3
_Torsion_angle_constraint.Auth_asym_ID_4
_Torsion_angle_constraint.Auth_seq_ID_4
_Torsion_angle_constraint.Auth_comp_ID_4
_Torsion_angle_constraint.Auth_atom_ID_4
_Torsion_angle_constraint.Entry_ID
_Torsion_angle_constraint.Torsion_angle_constraint_list_ID
1 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -125.0 -65.0 . . 1 . C3' . 1 . O3' . 2 . P . 2 . O5' parsed_2z2g 3
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -125.0 -65.0 . . 2 . C3' . 2 . O3' . 3 . P . 3 . O5' parsed_2z2g 3
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -125.0 -65.0 . . 5 . C3' . 5 . O3' . 6 . P . 6 . O5' parsed_2z2g 3
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -125.0 -65.0 . . 6 . C3' . 6 . O3' . 7 . P . 7 . O5' parsed_2z2g 3
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -125.0 -65.0 . . 7 . C3' . 7 . O3' . 8 . P . 8 . O5' parsed_2z2g 3
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -125.0 -65.0 . . 8 . C3' . 8 . O3' . 9 . P . 9 . O5' parsed_2z2g 3
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -125.0 -65.0 . . 9 . C3' . 9 . O3' . 10 . P . 10 . O5' parsed_2z2g 3
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -125.0 -65.0 . . 10 . C3' . 10 . O3' . 11 . P . 11 . O5' parsed_2z2g 3
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -125.0 -65.0 . . 11 . C3' . 11 . O3' . 12 . P . 12 . O5' parsed_2z2g 3
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -125.0 -65.0 . . 13 . C3' . 13 . O3' . 14 . P . 14 . O5' parsed_2z2g 3
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -125.0 -65.0 . . 14 . C3' . 14 . O3' . 15 . P . 15 . O5' parsed_2z2g 3
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -125.0 -65.0 . . 15 . C3' . 15 . O3' . 16 . P . 16 . O5' parsed_2z2g 3
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -125.0 -65.0 . . 16 . C3' . 16 . O3' . 17 . P . 17 . O5' parsed_2z2g 3
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -125.0 -65.0 . . 17 . C3' . 17 . O3' . 18 . P . 18 . O5' parsed_2z2g 3
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -125.0 -65.0 . . 18 . C3' . 18 . O3' . 19 . P . 19 . O5' parsed_2z2g 3
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -125.0 -65.0 . . 19 . C3' . 19 . O3' . 20 . P . 20 . O5' parsed_2z2g 3
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -125.0 -65.0 . . 22 . C3' . 22 . O3' . 23 . P . 23 . O5' parsed_2z2g 3
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -125.0 -65.0 . . 23 . C3' . 23 . O3' . 24 . P . 24 . O5' parsed_2z2g 3
stop_
loop_
_TA_constraint_comment_org.ID
_TA_constraint_comment_org.Comment_text
_TA_constraint_comment_org.Comment_begin_line
_TA_constraint_comment_org.Comment_begin_column
_TA_constraint_comment_org.Comment_end_line
_TA_constraint_comment_org.Comment_end_column
_TA_constraint_comment_org.Entry_ID
_TA_constraint_comment_org.Torsion_angle_constraint_list_ID
1
;
message=off echo=off
message=off echo=off
;
2 1 3 28 parsed_2z2g 3
2 "zeta torsional angle determined from 31P chemical shift" 4 1 4 57 parsed_2z2g 3
3
;
assign (resid 3 and name C3') (resid 3 and name O3')
(resid 4 and name P ) (resid 4 and name O5') 30.0 -95.0 30.0 2
assign (resid 4 and name C3') (resid 4 and name O3')
(resid 5 and name P ) (resid 5 and name O5') 30.0 -95.0 30.0 2
;
9 1 12 78 parsed_2z2g 3
4
;
assign (resid 20 and name C3') (resid 20 and name O3')
(resid 21 and name P ) (resid 21 and name O5') 30.0 -95.0 30.0 2
assign (resid 21 and name C3') (resid 21 and name O3')
(resid 22 and name P ) (resid 22 and name O5') 30.0 -95.0 30.0 2
;
41 1 44 78 parsed_2z2g 3
stop_
save_
save_CNS/XPLOR_dihedral_6
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_2z2g
_Torsion_angle_constraint_list.ID 4
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 6
_Torsion_angle_constraint_list.Details "Generated by Wattos"
loop_
_Torsion_angle_constraint.ID
_Torsion_angle_constraint.Torsion_angle_name
_Torsion_angle_constraint.Assembly_atom_ID_1
_Torsion_angle_constraint.Entity_assembly_ID_1
_Torsion_angle_constraint.Entity_ID_1
_Torsion_angle_constraint.Comp_index_ID_1
_Torsion_angle_constraint.Seq_ID_1
_Torsion_angle_constraint.Comp_ID_1
_Torsion_angle_constraint.Atom_ID_1
_Torsion_angle_constraint.Resonance_ID_1
_Torsion_angle_constraint.Assembly_atom_ID_2
_Torsion_angle_constraint.Entity_assembly_ID_2
_Torsion_angle_constraint.Entity_ID_2
_Torsion_angle_constraint.Comp_index_ID_2
_Torsion_angle_constraint.Seq_ID_2
_Torsion_angle_constraint.Comp_ID_2
_Torsion_angle_constraint.Atom_ID_2
_Torsion_angle_constraint.Resonance_ID_2
_Torsion_angle_constraint.Assembly_atom_ID_3
_Torsion_angle_constraint.Entity_assembly_ID_3
_Torsion_angle_constraint.Entity_ID_3
_Torsion_angle_constraint.Comp_index_ID_3
_Torsion_angle_constraint.Seq_ID_3
_Torsion_angle_constraint.Comp_ID_3
_Torsion_angle_constraint.Atom_ID_3
_Torsion_angle_constraint.Resonance_ID_3
_Torsion_angle_constraint.Assembly_atom_ID_4
_Torsion_angle_constraint.Entity_assembly_ID_4
_Torsion_angle_constraint.Entity_ID_4
_Torsion_angle_constraint.Comp_index_ID_4
_Torsion_angle_constraint.Seq_ID_4
_Torsion_angle_constraint.Comp_ID_4
_Torsion_angle_constraint.Atom_ID_4
_Torsion_angle_constraint.Resonance_ID_4
_Torsion_angle_constraint.Angle_lower_bound_val
_Torsion_angle_constraint.Angle_upper_bound_val
_Torsion_angle_constraint.Source_experiment_ID
_Torsion_angle_constraint.Auth_asym_ID_1
_Torsion_angle_constraint.Auth_seq_ID_1
_Torsion_angle_constraint.Auth_comp_ID_1
_Torsion_angle_constraint.Auth_atom_ID_1
_Torsion_angle_constraint.Auth_asym_ID_2
_Torsion_angle_constraint.Auth_seq_ID_2
_Torsion_angle_constraint.Auth_comp_ID_2
_Torsion_angle_constraint.Auth_atom_ID_2
_Torsion_angle_constraint.Auth_asym_ID_3
_Torsion_angle_constraint.Auth_seq_ID_3
_Torsion_angle_constraint.Auth_comp_ID_3
_Torsion_angle_constraint.Auth_atom_ID_3
_Torsion_angle_constraint.Auth_asym_ID_4
_Torsion_angle_constraint.Auth_seq_ID_4
_Torsion_angle_constraint.Auth_comp_ID_4
_Torsion_angle_constraint.Auth_atom_ID_4
_Torsion_angle_constraint.Entry_ID
_Torsion_angle_constraint.Torsion_angle_constraint_list_ID
1 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -40.5 -37.5 . . 1 . C4' . 1 . O4' . 1 . C1' . 1 . C2' parsed_2z2g 4
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 33.0 39.0 . . 1 . O4' . 1 . C1' . 1 . C2' . 1 . C3' parsed_2z2g 4
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -26.0 -14.0 . . 1 . C1' . 1 . C2' . 1 . C3' . 1 . C4' parsed_2z2g 4
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -11.0 3.0 . . 1 . C2' . 1 . C3' . 1 . C4' . 1 . O4' parsed_2z2g 4
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 21.0 32.0 . . 1 . C3' . 1 . C4' . 1 . O4' . 1 . C1' parsed_2z2g 4
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -40.5 -37.5 . . 2 . C4' . 2 . O4' . 2 . C1' . 2 . C2' parsed_2z2g 4
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 33.0 39.0 . . 2 . O4' . 2 . C1' . 2 . C2' . 2 . C3' parsed_2z2g 4
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -26.0 -14.0 . . 2 . C1' . 2 . C2' . 2 . C3' . 2 . C4' parsed_2z2g 4
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -11.0 3.0 . . 2 . C2' . 2 . C3' . 2 . C4' . 2 . O4' parsed_2z2g 4
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 21.0 32.0 . . 2 . C3' . 2 . C4' . 2 . O4' . 2 . C1' parsed_2z2g 4
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -40.5 -37.5 . . 3 . C4' . 3 . O4' . 3 . C1' . 3 . C2' parsed_2z2g 4
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 33.0 39.0 . . 3 . O4' . 3 . C1' . 3 . C2' . 3 . C3' parsed_2z2g 4
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -26.0 -14.0 . . 3 . C1' . 3 . C2' . 3 . C3' . 3 . C4' parsed_2z2g 4
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -11.0 3.0 . . 3 . C2' . 3 . C3' . 3 . C4' . 3 . O4' parsed_2z2g 4
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 21.0 32.0 . . 3 . C3' . 3 . C4' . 3 . O4' . 3 . C1' parsed_2z2g 4
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -34.0 -22.0 . . 5 . C4' . 5 . O4' . 5 . C1' . 5 . C2' parsed_2z2g 4
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 37.0 40.0 . . 5 . O4' . 5 . C1' . 5 . C2' . 5 . C3' parsed_2z2g 4
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -39.0 -31.0 . . 5 . C1' . 5 . C2' . 5 . C3' . 5 . C4' parsed_2z2g 4
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 10.0 25.0 . . 5 . C2' . 5 . C3' . 5 . C4' . 5 . O4' parsed_2z2g 4
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -2.0 15.0 . . 5 . C3' . 5 . C4' . 5 . O4' . 5 . C1' parsed_2z2g 4
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -40.5 -37.5 . . 6 . C4' . 6 . O4' . 6 . C1' . 6 . C2' parsed_2z2g 4
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 33.0 39.0 . . 6 . O4' . 6 . C1' . 6 . C2' . 6 . C3' parsed_2z2g 4
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -26.0 -14.0 . . 6 . C1' . 6 . C2' . 6 . C3' . 6 . C4' parsed_2z2g 4
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -11.0 3.0 . . 6 . C2' . 6 . C3' . 6 . C4' . 6 . O4' parsed_2z2g 4
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 21.0 32.0 . . 6 . C3' . 6 . C4' . 6 . O4' . 6 . C1' parsed_2z2g 4
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -34.0 -22.0 . . 7 . C4' . 7 . O4' . 7 . C1' . 7 . C2' parsed_2z2g 4
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 37.0 40.0 . . 7 . O4' . 7 . C1' . 7 . C2' . 7 . C3' parsed_2z2g 4
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -39.0 -31.0 . . 7 . C1' . 7 . C2' . 7 . C3' . 7 . C4' parsed_2z2g 4
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 10.0 25.0 . . 7 . C2' . 7 . C3' . 7 . C4' . 7 . O4' parsed_2z2g 4
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -2.0 15.0 . . 7 . C3' . 7 . C4' . 7 . O4' . 7 . C1' parsed_2z2g 4
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -40.5 -37.5 . . 8 . C4' . 8 . O4' . 8 . C1' . 8 . C2' parsed_2z2g 4
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 33.0 39.0 . . 8 . O4' . 8 . C1' . 8 . C2' . 8 . C3' parsed_2z2g 4
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -26.0 -14.0 . . 8 . C1' . 8 . C2' . 8 . C3' . 8 . C4' parsed_2z2g 4
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -11.0 3.0 . . 8 . C2' . 8 . C3' . 8 . C4' . 8 . O4' parsed_2z2g 4
35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 21.0 32.0 . . 8 . C3' . 8 . C4' . 8 . O4' . 8 . C1' parsed_2z2g 4
36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -40.5 -37.5 . . 9 . C4' . 9 . O4' . 9 . C1' . 9 . C2' parsed_2z2g 4
37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 33.0 39.0 . . 9 . O4' . 9 . C1' . 9 . C2' . 9 . C3' parsed_2z2g 4
38 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -26.0 -14.0 . . 9 . C1' . 9 . C2' . 9 . C3' . 9 . C4' parsed_2z2g 4
39 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -11.0 3.0 . . 9 . C2' . 9 . C3' . 9 . C4' . 9 . O4' parsed_2z2g 4
40 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 21.0 32.0 . . 9 . C3' . 9 . C4' . 9 . O4' . 9 . C1' parsed_2z2g 4
41 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -38.0 -30.0 . . 10 . C4' . 10 . O4' . 10 . C1' . 10 . C2' parsed_2z2g 4
42 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 38.0 40.0 . . 10 . O4' . 10 . C1' . 10 . C2' . 10 . C3' parsed_2z2g 4
43 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -35.0 -23.0 . . 10 . C1' . 10 . C2' . 10 . C3' . 10 . C4' parsed_2z2g 4
44 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -1.0 16.0 . . 10 . C2' . 10 . C3' . 10 . C4' . 10 . O4' parsed_2z2g 4
45 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 8.0 24.0 . . 10 . C3' . 10 . C4' . 10 . O4' . 10 . C1' parsed_2z2g 4
46 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -40.5 -37.5 . . 11 . C4' . 11 . O4' . 11 . C1' . 11 . C2' parsed_2z2g 4
47 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 33.0 39.0 . . 11 . O4' . 11 . C1' . 11 . C2' . 11 . C3' parsed_2z2g 4
48 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -26.0 -14.0 . . 11 . C1' . 11 . C2' . 11 . C3' . 11 . C4' parsed_2z2g 4
49 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -11.0 3.0 . . 11 . C2' . 11 . C3' . 11 . C4' . 11 . O4' parsed_2z2g 4
50 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 21.0 32.0 . . 11 . C3' . 11 . C4' . 11 . O4' . 11 . C1' parsed_2z2g 4
51 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -40.5 -37.5 . . 12 . C4' . 12 . O4' . 12 . C1' . 12 . C2' parsed_2z2g 4
52 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 33.0 39.0 . . 12 . O4' . 12 . C1' . 12 . C2' . 12 . C3' parsed_2z2g 4
53 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -26.0 -14.0 . . 12 . C1' . 12 . C2' . 12 . C3' . 12 . C4' parsed_2z2g 4
54 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -11.0 3.0 . . 12 . C2' . 12 . C3' . 12 . C4' . 12 . O4' parsed_2z2g 4
55 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 21.0 32.0 . . 12 . C3' . 12 . C4' . 12 . O4' . 12 . C1' parsed_2z2g 4
56 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -34.0 -22.0 . . 13 . C4' . 13 . O4' . 13 . C1' . 13 . C2' parsed_2z2g 4
57 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 37.0 40.0 . . 13 . O4' . 13 . C1' . 13 . C2' . 13 . C3' parsed_2z2g 4
58 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -39.0 -31.0 . . 13 . C1' . 13 . C2' . 13 . C3' . 13 . C4' parsed_2z2g 4
59 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 10.0 25.0 . . 13 . C2' . 13 . C3' . 13 . C4' . 13 . O4' parsed_2z2g 4
60 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -2.0 15.0 . . 13 . C3' . 13 . C4' . 13 . O4' . 13 . C1' parsed_2z2g 4
61 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -38.0 -30.0 . . 14 . C4' . 14 . O4' . 14 . C1' . 14 . C2' parsed_2z2g 4
62 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 38.0 40.0 . . 14 . O4' . 14 . C1' . 14 . C2' . 14 . C3' parsed_2z2g 4
63 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -35.0 -23.0 . . 14 . C1' . 14 . C2' . 14 . C3' . 14 . C4' parsed_2z2g 4
64 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -1.0 16.0 . . 14 . C2' . 14 . C3' . 14 . C4' . 14 . O4' parsed_2z2g 4
65 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 8.0 24.0 . . 14 . C3' . 14 . C4' . 14 . O4' . 14 . C1' parsed_2z2g 4
66 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -40.5 -37.5 . . 15 . C4' . 15 . O4' . 15 . C1' . 15 . C2' parsed_2z2g 4
67 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 33.0 39.0 . . 15 . O4' . 15 . C1' . 15 . C2' . 15 . C3' parsed_2z2g 4
68 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -26.0 -14.0 . . 15 . C1' . 15 . C2' . 15 . C3' . 15 . C4' parsed_2z2g 4
69 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -11.0 3.0 . . 15 . C2' . 15 . C3' . 15 . C4' . 15 . O4' parsed_2z2g 4
70 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 21.0 32.0 . . 15 . C3' . 15 . C4' . 15 . O4' . 15 . C1' parsed_2z2g 4
71 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -34.0 -22.0 . . 16 . C4' . 16 . O4' . 16 . C1' . 16 . C2' parsed_2z2g 4
72 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 37.0 40.0 . . 16 . O4' . 16 . C1' . 16 . C2' . 16 . C3' parsed_2z2g 4
73 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -39.0 -31.0 . . 16 . C1' . 16 . C2' . 16 . C3' . 16 . C4' parsed_2z2g 4
74 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 10.0 25.0 . . 16 . C2' . 16 . C3' . 16 . C4' . 16 . O4' parsed_2z2g 4
75 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -2.0 15.0 . . 16 . C3' . 16 . C4' . 16 . O4' . 16 . C1' parsed_2z2g 4
76 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -34.0 -22.0 . . 17 . C4' . 17 . O4' . 17 . C1' . 17 . C2' parsed_2z2g 4
77 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 37.0 40.0 . . 17 . O4' . 17 . C1' . 17 . C2' . 17 . C3' parsed_2z2g 4
78 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -39.0 -31.0 . . 17 . C1' . 17 . C2' . 17 . C3' . 17 . C4' parsed_2z2g 4
79 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 10.0 25.0 . . 17 . C2' . 17 . C3' . 17 . C4' . 17 . O4' parsed_2z2g 4
80 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -2.0 15.0 . . 17 . C3' . 17 . C4' . 17 . O4' . 17 . C1' parsed_2z2g 4
81 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -43.5 16.5 . . 18 . C4' . 18 . O4' . 18 . C1' . 18 . C2' parsed_2z2g 4
82 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -35.8 44.2 . . 18 . O4' . 18 . C1' . 18 . C2' . 18 . C3' parsed_2z2g 4
83 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -40.0 40.0 . . 18 . C1' . 18 . C2' . 18 . C3' . 18 . C4' parsed_2z2g 4
84 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -44.2 35.8 . . 18 . C2' . 18 . C3' . 18 . C4' . 18 . O4' parsed_2z2g 4
85 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -16.5 43.5 . . 18 . C3' . 18 . C4' . 18 . O4' . 18 . C1' parsed_2z2g 4
86 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -34.0 -22.0 . . 19 . C4' . 19 . O4' . 19 . C1' . 19 . C2' parsed_2z2g 4
87 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 37.0 40.0 . . 19 . O4' . 19 . C1' . 19 . C2' . 19 . C3' parsed_2z2g 4
88 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -39.0 -31.0 . . 19 . C1' . 19 . C2' . 19 . C3' . 19 . C4' parsed_2z2g 4
89 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 10.0 25.0 . . 19 . C2' . 19 . C3' . 19 . C4' . 19 . O4' parsed_2z2g 4
90 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -2.0 15.0 . . 19 . C3' . 19 . C4' . 19 . O4' . 19 . C1' parsed_2z2g 4
91 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -34.0 -22.0 . . 22 . C4' . 22 . O4' . 22 . C1' . 22 . C2' parsed_2z2g 4
92 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 37.0 40.0 . . 22 . O4' . 22 . C1' . 22 . C2' . 22 . C3' parsed_2z2g 4
93 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -39.0 -31.0 . . 22 . C1' . 22 . C2' . 22 . C3' . 22 . C4' parsed_2z2g 4
94 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 10.0 25.0 . . 22 . C2' . 22 . C3' . 22 . C4' . 22 . O4' parsed_2z2g 4
95 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -2.0 15.0 . . 22 . C3' . 22 . C4' . 22 . O4' . 22 . C1' parsed_2z2g 4
96 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -39.5 -32.5 . . 23 . C4' . 23 . O4' . 23 . C1' . 23 . C2' parsed_2z2g 4
97 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 37.0 40.0 . . 23 . O4' . 23 . C1' . 23 . C2' . 23 . C3' parsed_2z2g 4
98 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -32.0 -20.0 . . 23 . C1' . 23 . C2' . 23 . C3' . 23 . C4' parsed_2z2g 4
99 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -4.0 12.0 . . 23 . C2' . 23 . C3' . 23 . C4' . 23 . O4' parsed_2z2g 4
100 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 12.0 27.0 . . 23 . C3' . 23 . C4' . 23 . O4' . 23 . C1' parsed_2z2g 4
101 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -39.0 -35.0 . . 24 . C4' . 24 . O4' . 24 . C1' . 24 . C2' parsed_2z2g 4
102 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18.0 37.0 . . 24 . O4' . 24 . C1' . 24 . C2' . 24 . C3' parsed_2z2g 4
103 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -20.0 7.0 . . 24 . C1' . 24 . C2' . 24 . C3' . 24 . C4' parsed_2z2g 4
104 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -29.5 -4.5 . . 24 . C2' . 24 . C3' . 24 . C4' . 24 . O4' parsed_2z2g 4
105 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 27.0 40.0 . . 24 . C3' . 24 . C4' . 24 . O4' . 24 . C1' parsed_2z2g 4
stop_
loop_
_TA_constraint_comment_org.ID
_TA_constraint_comment_org.Comment_text
_TA_constraint_comment_org.Comment_begin_line
_TA_constraint_comment_org.Comment_begin_column
_TA_constraint_comment_org.Comment_end_line
_TA_constraint_comment_org.Comment_end_column
_TA_constraint_comment_org.Entry_ID
_TA_constraint_comment_org.Torsion_angle_constraint_list_ID
1
;
message=off echo=off
message=on echo=on
;
1 1 2 26 parsed_2z2g 4
2
;
restraints dihedral reset, read book xplor p117
endocyclic sugar angle(P 90 to 180)
;
3 1 6 37 parsed_2z2g 4
3
;
assign (resid 4 and name C4') (resid 4 and name O4')
(resid 4 and name C1') (resid 4 and name C2') 50.0 -28.0 6.0 2
assign (resid 4 and name O4') (resid 4 and name C1')
(resid 4 and name C2') (resid 4 and name C3') 50.0 38.5 1.5 2
assign (resid 4 and name C1') (resid 4 and name C2')
(resid 4 and name C3') (resid 4 and name C4') 50.0 -35.0 4.0 2
assign (resid 4 and name C2') (resid 4 and name C3')
(resid 4 and name C4') (resid 4 and name O4') 50.0 17.5 7.5 2
assign (resid 4 and name C3') (resid 4 and name C4')
(resid 4 and name O4') (resid 4 and name C1') 50.0 6.5 8.5 2
;
37 1 46 78 parsed_2z2g 4
4
;
assign (resid 20 and name C4') (resid 20 and name O4')
(resid 20 and name C1') (resid 20 and name C2') 50.0 -39.0 1.5 2
assign (resid 20 and name O4') (resid 20 and name C1')
(resid 20 and name C2') (resid 20 and name C3') 50.0 36.0 3.0 2
assign (resid 20 and name C1') (resid 20 and name C2')
(resid 20 and name C3') (resid 20 and name C4') 50.0 -20.0 6.0 2
assign (resid 20 and name C2') (resid 20 and name C3')
(resid 20 and name C4') (resid 20 and name O4') 50.0 -4.0 7.0 2
assign (resid 20 and name C3') (resid 20 and name C4')
(resid 20 and name O4') (resid 20 and name C1') 50.0 26.5 5.5 2
assign (resid 21 and name C4') (resid 21 and name O4')
(resid 21 and name C1') (resid 21 and name C2') 50.0 -39.0 1.5 2
assign (resid 21 and name O4') (resid 21 and name C1')
(resid 21 and name C2') (resid 21 and name C3') 50.0 36.0 3.0 2
assign (resid 21 and name C1') (resid 21 and name C2')
(resid 21 and name C3') (resid 21 and name C4') 50.0 -20.0 6.0 2
assign (resid 21 and name C2') (resid 21 and name C3')
(resid 21 and name C4') (resid 21 and name O4') 50.0 -4.0 7.0 2
assign (resid 21 and name C3') (resid 21 and name C4')
(resid 21 and name O4') (resid 21 and name C1') 50.0 26.5 5.5 2
;
197 1 216 78 parsed_2z2g 4
5 "message=off echo=off" 248 1 248 28 parsed_2z2g 4
stop_
save_
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