NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | item_count |
|
|
516931 |
2k3b   |
16843 | cing | 2-parsed | STAR | entry | full | 161 |
data_2k3b_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2k3b
_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_2k3b 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2k3b
_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 2k3b "Master copy" parsed_2k3b
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2k3b
_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 2k3b.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2k3b 1
1 2k3b.mr . . XPLOR/CNS 2 "dipolar coupling" "Not applicable" "Not applicable" 25 parsed_2k3b 1
1 2k3b.mr . . XPLOR/CNS 3 "dihedral angle" "Not applicable" "Not applicable" 1 parsed_2k3b 1
1 2k3b.mr . . XPLOR/CNS 4 "dipolar coupling" "Not applicable" "Not applicable" 2 parsed_2k3b 1
1 2k3b.mr . . XPLOR/CNS 5 unknown "Not applicable" "Not applicable" 0 parsed_2k3b 1
1 2k3b.mr . . XPLOR/CNS 6 "dihedral angle" "Not applicable" "Not applicable" 70 parsed_2k3b 1
1 2k3b.mr . . XPLOR/CNS 7 "dipolar coupling" "Not applicable" "Not applicable" 16 parsed_2k3b 1
1 2k3b.mr . . XPLOR/CNS 8 "dipolar coupling" "Not applicable" "Not applicable" 0 parsed_2k3b 1
1 2k3b.mr . . XPLOR/CNS 9 "dipolar coupling" "Not applicable" "Not applicable" 45 parsed_2k3b 1
1 2k3b.mr . . XPLOR/CNS 10 "dipolar coupling" "Not applicable" "Not applicable" 2 parsed_2k3b 1
1 2k3b.mr . . "MR format" 11 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2k3b 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_2k3b
_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 STRUCTURAL PROTEIN 30-APR-08 2K3B
*TITLE SEEING THE INVISIBLE: STRUCTURES OF EXCITED PROTEIN STATES
*TITLE 2 BY RELAXATION DISPERSION NMR
*COMPND MOL_ID: 1;
*COMPND 2 MOLECULE: ACTIN-BINDING PROTEIN;
*COMPND 3 CHAIN: A;
*COMPND 4 FRAGMENT: SH3 DOMAIN;
*COMPND 5 ENGINEERED: YES
*SOURCE MOL_ID: 1;
*SOURCE 2 ORGANISM_SCIENTIFIC: SACCHAROMYCES CEREVISIAE;
*SOURCE 3 ORGANISM_COMMON: BAKER'S YEAST;
*SOURCE 4 GENE: ABP1;
*SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
*SOURCE 6 EXPRESSION_SYSTEM_VECTOR_TYPE: VECTOR;
*SOURCE 7 EXPRESSION_SYSTEM_VECTOR: PET32B
*KEYWDS CPMG, ABP1P, ARK1P, INVISIBLE STATE, NMR, ACETYLATION,
*KEYWDS 2 ACTIN-BINDING, CYTOPLASM, CYTOSKELETON, PHOSPHOPROTEIN, SH3
*KEYWDS 3 DOMAIN, STRUCTURAL PROTEIN
*EXPDTA NMR, 10 STRUCTURES
*AUTHOR P.VALLURUPALLI, F.D.HANSEN, L.E.KAY
*REVDAT 1 29-JUL-08 2K3B 0
;
save_
save_CNS/XPLOR_dipolar_coupling_2
_RDC_constraint_list.Sf_category RDC_constraints
_RDC_constraint_list.Entry_ID parsed_2k3b
_RDC_constraint_list.ID 1
_RDC_constraint_list.Constraint_file_ID 1
_RDC_constraint_list.Block_ID 2
_RDC_constraint_list.Details "Generated by Wattos"
loop_
_RDC_constraint.ID
_RDC_constraint.Assembly_atom_ID_1
_RDC_constraint.Entity_assembly_ID_1
_RDC_constraint.Entity_ID_1
_RDC_constraint.Comp_index_ID_1
_RDC_constraint.Seq_ID_1
_RDC_constraint.Comp_ID_1
_RDC_constraint.Atom_ID_1
_RDC_constraint.Resonance_ID_1
_RDC_constraint.Assembly_atom_ID_2
_RDC_constraint.Entity_assembly_ID_2
_RDC_constraint.Entity_ID_2
_RDC_constraint.Comp_index_ID_2
_RDC_constraint.Seq_ID_2
_RDC_constraint.Comp_ID_2
_RDC_constraint.Atom_ID_2
_RDC_constraint.Resonance_ID_2
_RDC_constraint.RDC_val
_RDC_constraint.RDC_lower_bound
_RDC_constraint.RDC_upper_bound
_RDC_constraint.RDC_val_err
_RDC_constraint.Source_experiment_ID
_RDC_constraint.Auth_asym_ID_1
_RDC_constraint.Auth_seq_ID_1
_RDC_constraint.Auth_comp_ID_1
_RDC_constraint.Auth_atom_ID_1
_RDC_constraint.Auth_asym_ID_2
_RDC_constraint.Auth_seq_ID_2
_RDC_constraint.Auth_comp_ID_2
_RDC_constraint.Auth_atom_ID_2
_RDC_constraint.Entry_ID
_RDC_constraint.RDC_constraint_list_ID
1 . . . . . . . . . . . . . . . . -13.887000 . . . . . 5 . HN . 5 . N parsed_2k3b 1
2 . . . . . . . . . . . . . . . . -10.078000 . . . . . 6 . HN . 6 . N parsed_2k3b 1
3 . . . . . . . . . . . . . . . . 17.460000 . . . . . 8 . HN . 8 . N parsed_2k3b 1
4 . . . . . . . . . . . . . . . . 15.541000 . . . . . 9 . HN . 9 . N parsed_2k3b 1
5 . . . . . . . . . . . . . . . . -8.328000 . . . . . 10 . HN . 10 . N parsed_2k3b 1
6 . . . . . . . . . . . . . . . . -5.471000 . . . . . 11 . HN . 11 . N parsed_2k3b 1
7 . . . . . . . . . . . . . . . . -10.011000 . . . . . 12 . HN . 12 . N parsed_2k3b 1
8 . . . . . . . . . . . . . . . . -6.704000 . . . . . 13 . HN . 13 . N parsed_2k3b 1
9 . . . . . . . . . . . . . . . . 0.765000 . . . . . 14 . HN . 14 . N parsed_2k3b 1
10 . . . . . . . . . . . . . . . . 4.276000 . . . . . 15 . HN . 15 . N parsed_2k3b 1
11 . . . . . . . . . . . . . . . . -4.415000 . . . . . 16 . HN . 16 . N parsed_2k3b 1
12 . . . . . . . . . . . . . . . . -1.909000 . . . . . 17 . HN . 17 . N parsed_2k3b 1
13 . . . . . . . . . . . . . . . . -13.046000 . . . . . 18 . HN . 18 . N parsed_2k3b 1
14 . . . . . . . . . . . . . . . . -2.291000 . . . . . 19 . HN . 19 . N parsed_2k3b 1
15 . . . . . . . . . . . . . . . . -1.616000 . . . . . 30 . HN . 30 . N parsed_2k3b 1
16 . . . . . . . . . . . . . . . . 1.525000 . . . . . 31 . HN . 31 . N parsed_2k3b 1
17 . . . . . . . . . . . . . . . . 1.005000 . . . . . 33 . HN . 33 . N parsed_2k3b 1
18 . . . . . . . . . . . . . . . . -5.764000 . . . . . 34 . HN . 34 . N parsed_2k3b 1
19 . . . . . . . . . . . . . . . . 11.962000 . . . . . 35 . HN . 35 . N parsed_2k3b 1
20 . . . . . . . . . . . . . . . . 2.810000 . . . . . 36 . HN . 36 . N parsed_2k3b 1
21 . . . . . . . . . . . . . . . . 6.144000 . . . . . 37 . HN . 37 . N parsed_2k3b 1
22 . . . . . . . . . . . . . . . . 5.298000 . . . . . 49 . HN . 49 . N parsed_2k3b 1
23 . . . . . . . . . . . . . . . . -3.077000 . . . . . 50 . HN . 50 . N parsed_2k3b 1
24 . . . . . . . . . . . . . . . . 4.138000 . . . . . 52 . HN . 52 . N parsed_2k3b 1
25 . . . . . . . . . . . . . . . . 4.466000 . . . . . 53 . HN . 53 . N parsed_2k3b 1
stop_
loop_
_RDC_constraint_comment_org.ID
_RDC_constraint_comment_org.Comment_text
_RDC_constraint_comment_org.Comment_begin_line
_RDC_constraint_comment_org.Comment_begin_column
_RDC_constraint_comment_org.Comment_end_line
_RDC_constraint_comment_org.Comment_end_column
_RDC_constraint_comment_org.Entry_ID
_RDC_constraint_comment_org.RDC_constraint_list_ID
1 "Remove 29" 2 1 2 12 parsed_2k3b 1
2
;
assign ( resid 6000 and name OO )
(resid 6000 and name Z )
(resid 6000 and name X )
(resid 6000 and name Y )
(resid 29 and name HN )
(resid 29 and name N ) 6.704000 2.884000
;
115 1 120 54 parsed_2k3b 1
stop_
save_
save_CNS/XPLOR_dihedral_3
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_2k3b
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 90.0 270.0 . . 500 . PA1 . 500 . Z . 500 . OO . 500 . X parsed_2k3b 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 "theta is derived from Damax cos(theta) keep Da negative theta between 90 and 270" 1 1 1 83 parsed_2k3b 1
stop_
save_
save_CNS/XPLOR_dipolar_coupling_4
_RDC_constraint_list.Sf_category RDC_constraints
_RDC_constraint_list.Entry_ID parsed_2k3b
_RDC_constraint_list.ID 2
_RDC_constraint_list.Constraint_file_ID 1
_RDC_constraint_list.Block_ID 4
_RDC_constraint_list.Details "Generated by Wattos"
loop_
_RDC_constraint.ID
_RDC_constraint.Assembly_atom_ID_1
_RDC_constraint.Entity_assembly_ID_1
_RDC_constraint.Entity_ID_1
_RDC_constraint.Comp_index_ID_1
_RDC_constraint.Seq_ID_1
_RDC_constraint.Comp_ID_1
_RDC_constraint.Atom_ID_1
_RDC_constraint.Resonance_ID_1
_RDC_constraint.Assembly_atom_ID_2
_RDC_constraint.Entity_assembly_ID_2
_RDC_constraint.Entity_ID_2
_RDC_constraint.Comp_index_ID_2
_RDC_constraint.Seq_ID_2
_RDC_constraint.Comp_ID_2
_RDC_constraint.Atom_ID_2
_RDC_constraint.Resonance_ID_2
_RDC_constraint.RDC_val
_RDC_constraint.RDC_lower_bound
_RDC_constraint.RDC_upper_bound
_RDC_constraint.RDC_val_err
_RDC_constraint.Source_experiment_ID
_RDC_constraint.Auth_asym_ID_1
_RDC_constraint.Auth_seq_ID_1
_RDC_constraint.Auth_comp_ID_1
_RDC_constraint.Auth_atom_ID_1
_RDC_constraint.Auth_asym_ID_2
_RDC_constraint.Auth_seq_ID_2
_RDC_constraint.Auth_comp_ID_2
_RDC_constraint.Auth_atom_ID_2
_RDC_constraint.Entry_ID
_RDC_constraint.RDC_constraint_list_ID
1 . . . . . . . . . . . . . . . . -11.6 . . . . . 36 . NE1 . 36 . HE1 parsed_2k3b 2
2 . . . . . . . . . . . . . . . . 7.15 . . . . . 37 . NE1 . 37 . HE1 parsed_2k3b 2
stop_
loop_
_RDC_constraint_comment_org.ID
_RDC_constraint_comment_org.Comment_text
_RDC_constraint_comment_org.Comment_begin_line
_RDC_constraint_comment_org.Comment_begin_column
_RDC_constraint_comment_org.Comment_end_line
_RDC_constraint_comment_org.Comment_end_column
_RDC_constraint_comment_org.Entry_ID
_RDC_constraint_comment_org.RDC_constraint_list_ID
1 "Trp N-Hs corrected" 1 1 1 22 parsed_2k3b 2
stop_
save_
save_CNS/XPLOR_dihedral_6
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_2k3b
_Torsion_angle_constraint_list.ID 2
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -144.870000 -84.870000 . . 4 . C . 5 . N . 5 . CA . 5 . C parsed_2k3b 2
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 102.960000 162.960000 . . 5 . N . 5 . CA . 5 . C . 6 . N parsed_2k3b 2
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -97.560000 -37.560000 . . 5 . C . 6 . N . 6 . CA . 6 . C parsed_2k3b 2
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 96.160000 158.840000 . . 6 . N . 6 . CA . 6 . C . 7 . N parsed_2k3b 2
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -127.540000 -52.060000 . . 6 . C . 7 . N . 7 . CA . 7 . C parsed_2k3b 2
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -64.250000 -4.250000 . . 7 . N . 7 . CA . 7 . C . 8 . N parsed_2k3b 2
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -161.100000 -101.100000 . . 7 . C . 8 . N . 8 . CA . 8 . C parsed_2k3b 2
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 119.080000 179.080000 . . 8 . N . 8 . CA . 8 . C . 9 . N parsed_2k3b 2
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -101.420000 -41.420000 . . 8 . C . 9 . N . 9 . CA . 9 . C parsed_2k3b 2
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 73.950000 164.190000 . . 9 . N . 9 . CA . 9 . C . 10 . N parsed_2k3b 2
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -140.010000 -80.010000 . . 10 . C . 11 . N . 11 . CA . 11 . C parsed_2k3b 2
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 98.300000 158.300000 . . 11 . N . 11 . CA . 11 . C . 12 . N parsed_2k3b 2
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -87.120000 -27.120000 . . 11 . C . 12 . N . 12 . CA . 12 . C parsed_2k3b 2
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 102.490000 162.490000 . . 12 . N . 12 . CA . 12 . C . 13 . N parsed_2k3b 2
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -137.230000 -77.230000 . . 12 . C . 13 . N . 13 . CA . 13 . C parsed_2k3b 2
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -30.160000 29.840000 . . 13 . N . 13 . CA . 13 . C . 14 . N parsed_2k3b 2
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -159.760000 -99.760000 . . 13 . C . 14 . N . 14 . CA . 14 . C parsed_2k3b 2
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 141.450000 201.450000 . . 14 . N . 14 . CA . 14 . C . 15 . N parsed_2k3b 2
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -105.040000 -45.040000 . . 14 . C . 15 . N . 15 . CA . 15 . C parsed_2k3b 2
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -55.200000 4.800000 . . 15 . N . 15 . CA . 15 . C . 16 . N parsed_2k3b 2
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -129.750000 -69.750000 . . 15 . C . 16 . N . 16 . CA . 16 . C parsed_2k3b 2
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -18.720000 41.280000 . . 16 . N . 16 . CA . 16 . C . 17 . N parsed_2k3b 2
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -133.050000 -73.050000 . . 16 . C . 17 . N . 17 . CA . 17 . C parsed_2k3b 2
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 114.120000 174.120000 . . 17 . N . 17 . CA . 17 . C . 18 . N parsed_2k3b 2
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -110.390000 -50.390000 . . 17 . C . 18 . N . 18 . CA . 18 . C parsed_2k3b 2
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 112.960000 172.960000 . . 18 . N . 18 . CA . 18 . C . 19 . N parsed_2k3b 2
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -136.430000 -76.430000 . . 18 . C . 19 . N . 19 . CA . 19 . C parsed_2k3b 2
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 97.540000 157.540000 . . 19 . N . 19 . CA . 19 . C . 20 . N parsed_2k3b 2
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -102.930000 -42.930000 . . 28 . C . 29 . N . 29 . CA . 29 . C parsed_2k3b 2
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 96.140000 156.140000 . . 29 . N . 29 . CA . 29 . C . 30 . N parsed_2k3b 2
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -145.540000 -85.540000 . . 29 . C . 30 . N . 30 . CA . 30 . C parsed_2k3b 2
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 105.150000 165.150000 . . 30 . N . 30 . CA . 30 . C . 31 . N parsed_2k3b 2
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -117.190000 -57.190000 . . 30 . C . 31 . N . 31 . CA . 31 . C parsed_2k3b 2
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 31.910000 91.910000 . . 31 . N . 31 . CA . 31 . C . 32 . N parsed_2k3b 2
35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -93.320000 -33.320000 . . 31 . C . 32 . N . 32 . CA . 32 . C parsed_2k3b 2
36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -75.400000 -15.400000 . . 32 . N . 32 . CA . 32 . C . 33 . N parsed_2k3b 2
37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -146.670000 -86.670000 . . 32 . C . 33 . N . 33 . CA . 33 . C parsed_2k3b 2
38 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 125.870000 185.870000 . . 33 . N . 33 . CA . 33 . C . 34 . N parsed_2k3b 2
39 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -93.720000 -33.720000 . . 33 . C . 34 . N . 34 . CA . 34 . C parsed_2k3b 2
40 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -65.200000 -5.200000 . . 34 . N . 34 . CA . 34 . C . 35 . N parsed_2k3b 2
41 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -126.130000 -66.130000 . . 34 . C . 35 . N . 35 . CA . 35 . C parsed_2k3b 2
42 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -68.180000 -8.180000 . . 35 . N . 35 . CA . 35 . C . 36 . N parsed_2k3b 2
43 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -145.650000 -85.650000 . . 35 . C . 36 . N . 36 . CA . 36 . C parsed_2k3b 2
44 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 115.210000 175.210000 . . 36 . N . 36 . CA . 36 . C . 37 . N parsed_2k3b 2
45 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -149.220000 -89.220000 . . 36 . C . 37 . N . 37 . CA . 37 . C parsed_2k3b 2
46 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 117.900000 177.900000 . . 37 . N . 37 . CA . 37 . C . 38 . N parsed_2k3b 2
47 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -113.160000 -53.160000 . . 37 . C . 38 . N . 38 . CA . 38 . C parsed_2k3b 2
48 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 108.100000 168.100000 . . 38 . N . 38 . CA . 38 . C . 39 . N parsed_2k3b 2
49 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -185.670000 -125.670000 . . 38 . C . 39 . N . 39 . CA . 39 . C parsed_2k3b 2
50 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 138.090000 198.090000 . . 39 . N . 39 . CA . 39 . C . 40 . N parsed_2k3b 2
51 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -154.910000 -94.910000 . . 39 . C . 40 . N . 40 . CA . 40 . C parsed_2k3b 2
52 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 109.160000 169.160000 . . 40 . N . 40 . CA . 40 . C . 41 . N parsed_2k3b 2
53 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 140.260000 200.260000 . . 47 . C . 48 . N . 48 . CA . 48 . C parsed_2k3b 2
54 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -189.760000 -129.760000 . . 48 . N . 48 . CA . 48 . C . 49 . N parsed_2k3b 2
55 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -117.420000 -57.420000 . . 48 . C . 49 . N . 49 . CA . 49 . C parsed_2k3b 2
56 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 106.450000 166.450000 . . 49 . N . 49 . CA . 49 . C . 50 . N parsed_2k3b 2
57 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -164.880000 -104.880000 . . 49 . C . 50 . N . 50 . CA . 50 . C parsed_2k3b 2
58 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 94.360000 154.360000 . . 50 . N . 50 . CA . 50 . C . 51 . N parsed_2k3b 2
59 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -95.070000 -35.070000 . . 50 . C . 51 . N . 51 . CA . 51 . C parsed_2k3b 2
60 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 111.810000 171.810000 . . 51 . N . 51 . CA . 51 . C . 52 . N parsed_2k3b 2
61 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -99.360000 -39.360000 . . 51 . C . 52 . N . 52 . CA . 52 . C parsed_2k3b 2
62 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -64.810000 -4.810000 . . 52 . N . 52 . CA . 52 . C . 53 . N parsed_2k3b 2
63 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -97.240000 -37.240000 . . 52 . C . 53 . N . 53 . CA . 53 . C parsed_2k3b 2
64 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -51.640000 8.360000 . . 53 . N . 53 . CA . 53 . C . 54 . N parsed_2k3b 2
65 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -108.700000 -48.700000 . . 53 . C . 54 . N . 54 . CA . 54 . C parsed_2k3b 2
66 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -53.780000 45.820000 . . 54 . N . 54 . CA . 54 . C . 55 . N parsed_2k3b 2
67 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -166.000000 -106.000000 . . 54 . C . 55 . N . 55 . CA . 55 . C parsed_2k3b 2
68 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 125.070000 185.070000 . . 55 . N . 55 . CA . 55 . C . 56 . N parsed_2k3b 2
69 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -156.760000 -96.760000 . . 55 . C . 56 . N . 56 . CA . 56 . C parsed_2k3b 2
70 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 101.300000 161.300000 . . 56 . N . 56 . CA . 56 . C . 57 . N parsed_2k3b 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 "Residue 5 PHI" 2 1 2 15 parsed_2k3b 2
2 "Residue 5 PSI" 5 1 5 15 parsed_2k3b 2
3 "Residue 6 PHI" 9 1 9 15 parsed_2k3b 2
4 "Residue 6 PSI" 12 1 12 15 parsed_2k3b 2
5 "Residue 7 PHI" 16 1 16 15 parsed_2k3b 2
6 "Residue 7 PSI" 19 1 19 15 parsed_2k3b 2
7 "Residue 8 PHI" 23 1 23 15 parsed_2k3b 2
8 "Residue 8 PSI" 26 1 26 15 parsed_2k3b 2
9 "Residue 9 PHI" 30 1 30 15 parsed_2k3b 2
10 "Residue 9 PSI" 33 1 33 15 parsed_2k3b 2
11
;
No Restraint for Residue 10
Residue 11 PHI
;
37 1 39 16 parsed_2k3b 2
12 "Residue 11 PSI" 42 1 42 16 parsed_2k3b 2
13 "Residue 12 PHI" 46 1 46 16 parsed_2k3b 2
14 "Residue 12 PSI" 49 1 49 16 parsed_2k3b 2
15 "Residue 13 PHI" 53 1 53 16 parsed_2k3b 2
16 "Residue 13 PSI" 56 1 56 16 parsed_2k3b 2
17 "Residue 14 PHI" 60 1 60 16 parsed_2k3b 2
18 "Residue 14 PSI" 63 1 63 16 parsed_2k3b 2
19 "Residue 15 PHI" 67 1 67 16 parsed_2k3b 2
20 "Residue 15 PSI" 70 1 70 16 parsed_2k3b 2
21 "Residue 16 PHI" 74 1 74 16 parsed_2k3b 2
22 "Residue 16 PSI" 77 1 77 16 parsed_2k3b 2
23 "Residue 17 PHI" 81 1 81 16 parsed_2k3b 2
24 "Residue 17 PSI" 84 1 84 16 parsed_2k3b 2
25 "Residue 18 PHI" 88 1 88 16 parsed_2k3b 2
26 "Residue 18 PSI" 91 1 91 16 parsed_2k3b 2
27 "Residue 19 PHI" 95 1 95 16 parsed_2k3b 2
28 "Residue 19 PSI" 98 1 98 16 parsed_2k3b 2
29 "Residue 29 PHI" 102 1 102 16 parsed_2k3b 2
30 "Residue 29 PSI" 105 1 105 16 parsed_2k3b 2
31 "Residue 30 PHI" 109 1 109 16 parsed_2k3b 2
32 "Residue 30 PSI" 112 1 112 16 parsed_2k3b 2
33 "Residue 31 PHI" 116 1 116 16 parsed_2k3b 2
34 "Residue 31 PSI" 119 1 119 16 parsed_2k3b 2
35 "Residue 32 PHI" 123 1 123 16 parsed_2k3b 2
36 "Residue 32 PSI" 126 1 126 16 parsed_2k3b 2
37 "Residue 33 PHI" 130 1 130 16 parsed_2k3b 2
38 "Residue 33 PSI" 133 1 133 16 parsed_2k3b 2
39 "Residue 34 PHI" 137 1 137 16 parsed_2k3b 2
40 "Residue 34 PSI" 140 1 140 16 parsed_2k3b 2
41 "Residue 35 PHI" 144 1 144 16 parsed_2k3b 2
42 "Residue 35 PSI" 147 1 147 16 parsed_2k3b 2
43 "Residue 36 PHI" 151 1 151 16 parsed_2k3b 2
44 "Residue 36 PSI" 154 1 154 16 parsed_2k3b 2
45 "Residue 37 PHI" 158 1 158 16 parsed_2k3b 2
46 "Residue 37 PSI" 161 1 161 16 parsed_2k3b 2
47 "Residue 38 PHI" 165 1 165 16 parsed_2k3b 2
48 "Residue 38 PSI" 168 1 168 16 parsed_2k3b 2
49 "Residue 39 PHI" 172 1 172 16 parsed_2k3b 2
50 "Residue 39 PSI" 175 1 175 16 parsed_2k3b 2
51 "Residue 40 PHI" 179 1 179 16 parsed_2k3b 2
52 "Residue 40 PSI" 182 1 182 16 parsed_2k3b 2
53 "Residue 48 PHI" 186 1 186 16 parsed_2k3b 2
54 "Residue 48 PSI" 189 1 189 16 parsed_2k3b 2
55 "Residue 49 PHI" 193 1 193 16 parsed_2k3b 2
56 "Residue 49 PSI" 196 1 196 16 parsed_2k3b 2
57 "Residue 50 PHI" 200 1 200 16 parsed_2k3b 2
58 "Residue 50 PSI" 203 1 203 16 parsed_2k3b 2
59 "Residue 51 PHI" 207 1 207 16 parsed_2k3b 2
60 "Residue 51 PSI" 210 1 210 16 parsed_2k3b 2
61 "Residue 52 PHI" 214 1 214 16 parsed_2k3b 2
62 "Residue 52 PSI" 217 1 217 16 parsed_2k3b 2
63 "Residue 53 PHI" 221 1 221 16 parsed_2k3b 2
64 "Residue 53 PSI" 224 1 224 16 parsed_2k3b 2
65 "Residue 54 PHI" 228 1 228 16 parsed_2k3b 2
66 "Residue 54 PSI" 231 1 231 16 parsed_2k3b 2
67 "Residue 55 PHI" 235 1 235 16 parsed_2k3b 2
68 "Residue 55 PSI" 238 1 238 16 parsed_2k3b 2
69 "Residue 56 PHI" 242 1 242 16 parsed_2k3b 2
70 "Residue 56 PSI" 245 1 245 16 parsed_2k3b 2
stop_
save_
save_CNS/XPLOR_dipolar_coupling_7
_RDC_constraint_list.Sf_category RDC_constraints
_RDC_constraint_list.Entry_ID parsed_2k3b
_RDC_constraint_list.ID 3
_RDC_constraint_list.Constraint_file_ID 1
_RDC_constraint_list.Block_ID 7
_RDC_constraint_list.Details "Generated by Wattos"
loop_
_RDC_constraint.ID
_RDC_constraint.Assembly_atom_ID_1
_RDC_constraint.Entity_assembly_ID_1
_RDC_constraint.Entity_ID_1
_RDC_constraint.Comp_index_ID_1
_RDC_constraint.Seq_ID_1
_RDC_constraint.Comp_ID_1
_RDC_constraint.Atom_ID_1
_RDC_constraint.Resonance_ID_1
_RDC_constraint.Assembly_atom_ID_2
_RDC_constraint.Entity_assembly_ID_2
_RDC_constraint.Entity_ID_2
_RDC_constraint.Comp_index_ID_2
_RDC_constraint.Seq_ID_2
_RDC_constraint.Comp_ID_2
_RDC_constraint.Atom_ID_2
_RDC_constraint.Resonance_ID_2
_RDC_constraint.RDC_val
_RDC_constraint.RDC_lower_bound
_RDC_constraint.RDC_upper_bound
_RDC_constraint.RDC_val_err
_RDC_constraint.Source_experiment_ID
_RDC_constraint.Auth_asym_ID_1
_RDC_constraint.Auth_seq_ID_1
_RDC_constraint.Auth_comp_ID_1
_RDC_constraint.Auth_atom_ID_1
_RDC_constraint.Auth_asym_ID_2
_RDC_constraint.Auth_seq_ID_2
_RDC_constraint.Auth_comp_ID_2
_RDC_constraint.Auth_atom_ID_2
_RDC_constraint.Entry_ID
_RDC_constraint.RDC_constraint_list_ID
1 . . . . . . . . . . . . . . . . 7.903682 . . . . . 5 . CA . 5 . HA parsed_2k3b 3
2 . . . . . . . . . . . . . . . . -8.198385 . . . . . 8 . CA . 8 . HA parsed_2k3b 3
3 . . . . . . . . . . . . . . . . -11.500669 . . . . . 10 . CA . 10 . HA parsed_2k3b 3
4 . . . . . . . . . . . . . . . . 12.732769 . . . . . 12 . CA . 12 . HA parsed_2k3b 3
5 . . . . . . . . . . . . . . . . 3.871504 . . . . . 14 . CA . 14 . HA parsed_2k3b 3
6 . . . . . . . . . . . . . . . . 3.911875 . . . . . 15 . CA . 15 . HA parsed_2k3b 3
7 . . . . . . . . . . . . . . . . 12.132060 . . . . . 17 . CA . 17 . HA parsed_2k3b 3
8 . . . . . . . . . . . . . . . . 9.034049 . . . . . 20 . CA . 20 . HA parsed_2k3b 3
9 . . . . . . . . . . . . . . . . 4.351910 . . . . . 30 . CA . 30 . HA parsed_2k3b 3
10 . . . . . . . . . . . . . . . . -0.08 . . . . . 33 . CA . 33 . HA parsed_2k3b 3
11 . . . . . . . . . . . . . . . . -9.035663 . . . . . 34 . CA . 34 . HA parsed_2k3b 3
12 . . . . . . . . . . . . . . . . -4.053170 . . . . . 36 . CA . 36 . HA parsed_2k3b 3
13 . . . . . . . . . . . . . . . . 4.183970 . . . . . 37 . CA . 37 . HA parsed_2k3b 3
14 . . . . . . . . . . . . . . . . 2.845293 . . . . . 50 . CA . 50 . HA parsed_2k3b 3
15 . . . . . . . . . . . . . . . . 12.327452 . . . . . 53 . CA . 53 . HA parsed_2k3b 3
16 . . . . . . . . . . . . . . . . -20.472548 . . . . . 54 . CA . 54 . HA parsed_2k3b 3
stop_
loop_
_RDC_constraint_comment_org.ID
_RDC_constraint_comment_org.Comment_text
_RDC_constraint_comment_org.Comment_begin_line
_RDC_constraint_comment_org.Comment_begin_column
_RDC_constraint_comment_org.Comment_end_line
_RDC_constraint_comment_org.Comment_end_column
_RDC_constraint_comment_org.Entry_ID
_RDC_constraint_comment_org.RDC_constraint_list_ID
1
;
Removed 13 CA-HA
Added D33 CA-HA
;
1 1 2 18 parsed_2k3b 3
2
;
assign ( resid 600 and name OO )
( resid 600 and name Z )
( resid 600 and name X )
( resid 600 and name Y )
( resid 13 and name CA )
( resid 13 and name HA ) 2.445628 3.460536
;
31 1 36 55 parsed_2k3b 3
stop_
save_
save_CNS/XPLOR_dipolar_coupling_8
_RDC_constraint_list.Sf_category RDC_constraints
_RDC_constraint_list.Entry_ID parsed_2k3b
_RDC_constraint_list.ID 4
_RDC_constraint_list.Constraint_file_ID 1
_RDC_constraint_list.Block_ID 8
_RDC_constraint_list.Details "Generated by Wattos"
loop_
_RDC_constraint_parse_err.ID
_RDC_constraint_parse_err.Content
_RDC_constraint_parse_err.Begin_line
_RDC_constraint_parse_err.Begin_column
_RDC_constraint_parse_err.End_line
_RDC_constraint_parse_err.End_column
_RDC_constraint_parse_err.Entry_ID
_RDC_constraint_parse_err.RDC_constraint_list_ID
1
;
assign ( resid 600 and name OO )
( resid 600 and name Z )
( resid 600 and name X )
( resid 600 and name Y )
( resid 6 and name C )
( resid 6 and name O )
( resid 7 and name N ) -48.529412 10.000000 10.000000
;
1 1 7 67 parsed_2k3b 4
2
;
assign ( resid 600 and name OO )
( resid 600 and name Z )
( resid 600 and name X )
( resid 600 and name Y )
( resid 7 and name C )
( resid 7 and name O )
( resid 8 and name N ) -17.254902 10.000000 10.000000
;
9 1 15 67 parsed_2k3b 4
3
;
assign ( resid 600 and name OO )
( resid 600 and name Z )
( resid 600 and name X )
( resid 600 and name Y )
( resid 8 and name C )
( resid 8 and name O )
( resid 9 and name N ) 19.052288 10.000000 10.000000
;
17 1 23 66 parsed_2k3b 4
4
;
assign ( resid 600 and name OO )
( resid 600 and name Z )
( resid 600 and name X )
( resid 600 and name Y )
( resid 9 and name C )
( resid 9 and name O )
( resid 10 and name N ) -23.006536 10.000000 10.000000
;
25 1 31 67 parsed_2k3b 4
5
;
assign ( resid 600 and name OO )
( resid 600 and name Z )
( resid 600 and name X )
( resid 600 and name Y )
( resid 13 and name C )
( resid 13 and name O )
( resid 14 and name N ) -69.738562 10.000000 10.000000
;
33 1 39 67 parsed_2k3b 4
6
;
assign ( resid 600 and name OO )
( resid 600 and name Z )
( resid 600 and name X )
( resid 600 and name Y )
( resid 15 and name C )
( resid 15 and name O )
( resid 16 and name N ) 30.555556 10.000000 10.000000
;
41 1 47 66 parsed_2k3b 4
7
;
assign ( resid 600 and name OO )
( resid 600 and name Z )
( resid 600 and name X )
( resid 600 and name Y )
( resid 31 and name C )
( resid 31 and name O )
( resid 32 and name N ) 60.392157 10.000000 10.000000
;
49 1 55 66 parsed_2k3b 4
8
;
assign ( resid 600 and name OO )
( resid 600 and name Z )
( resid 600 and name X )
( resid 600 and name Y )
( resid 32 and name C )
( resid 32 and name O )
( resid 33 and name N ) -36.307190 20.130719 20.130719
;
57 1 63 67 parsed_2k3b 4
9
;
assign ( resid 600 and name OO )
( resid 600 and name Z )
( resid 600 and name X )
( resid 600 and name Y )
( resid 34 and name C )
( resid 34 and name O )
( resid 35 and name N ) 4.673203 10.000000 10.000000
;
65 1 71 65 parsed_2k3b 4
10
;
assign ( resid 600 and name OO )
( resid 600 and name Z )
( resid 600 and name X )
( resid 600 and name Y )
( resid 36 and name C )
( resid 36 and name O )
( resid 37 and name N ) -48.888889 10.000000 10.000000
;
73 1 79 67 parsed_2k3b 4
11
;
assign ( resid 600 and name OO )
( resid 600 and name Z )
( resid 600 and name X )
( resid 600 and name Y )
( resid 37 and name C )
( resid 37 and name O )
( resid 38 and name N ) -15.816993 10.000000 10.000000
;
81 1 87 67 parsed_2k3b 4
12
;
assign ( resid 600 and name OO )
( resid 600 and name Z )
( resid 600 and name X )
( resid 600 and name Y )
( resid 52 and name C )
( resid 52 and name O )
( resid 53 and name N ) -90.228758 10.000000 10.000000
;
89 1 95 67 parsed_2k3b 4
13
;
assign ( resid 600 and name OO )
( resid 600 and name Z )
( resid 600 and name X )
( resid 600 and name Y )
( resid 53 and name C )
( resid 53 and name O )
( resid 54 and name N ) 34.869281 10.000000 10.000000
;
97 1 103 66 parsed_2k3b 4
14
;
assign ( resid 600 and name OO )
( resid 600 and name Z )
( resid 600 and name X )
( resid 600 and name Y )
( resid 54 and name C )
( resid 54 and name O )
( resid 55 and name N ) 6.470588 10.000000 10.000000
;
105 1 111 65 parsed_2k3b 4
stop_
save_
save_CNS/XPLOR_dipolar_coupling_9
_RDC_constraint_list.Sf_category RDC_constraints
_RDC_constraint_list.Entry_ID parsed_2k3b
_RDC_constraint_list.ID 5
_RDC_constraint_list.Constraint_file_ID 1
_RDC_constraint_list.Block_ID 9
_RDC_constraint_list.Details "Generated by Wattos"
loop_
_RDC_constraint.ID
_RDC_constraint.Assembly_atom_ID_1
_RDC_constraint.Entity_assembly_ID_1
_RDC_constraint.Entity_ID_1
_RDC_constraint.Comp_index_ID_1
_RDC_constraint.Seq_ID_1
_RDC_constraint.Comp_ID_1
_RDC_constraint.Atom_ID_1
_RDC_constraint.Resonance_ID_1
_RDC_constraint.Assembly_atom_ID_2
_RDC_constraint.Entity_assembly_ID_2
_RDC_constraint.Entity_ID_2
_RDC_constraint.Comp_index_ID_2
_RDC_constraint.Seq_ID_2
_RDC_constraint.Comp_ID_2
_RDC_constraint.Atom_ID_2
_RDC_constraint.Resonance_ID_2
_RDC_constraint.RDC_val
_RDC_constraint.RDC_lower_bound
_RDC_constraint.RDC_upper_bound
_RDC_constraint.RDC_val_err
_RDC_constraint.Source_experiment_ID
_RDC_constraint.Auth_asym_ID_1
_RDC_constraint.Auth_seq_ID_1
_RDC_constraint.Auth_comp_ID_1
_RDC_constraint.Auth_atom_ID_1
_RDC_constraint.Auth_asym_ID_2
_RDC_constraint.Auth_seq_ID_2
_RDC_constraint.Auth_comp_ID_2
_RDC_constraint.Auth_atom_ID_2
_RDC_constraint.Entry_ID
_RDC_constraint.RDC_constraint_list_ID
1 . . . . . . . . . . . . . . . . 1.93 . . . . . 20 . C . 21 . HN parsed_2k3b 5
2 . . . . . . . . . . . . . . . . -6.02 . . . . . 24 . C . 25 . HN parsed_2k3b 5
3 . . . . . . . . . . . . . . . . 3.3 . . . . . 46 . C . 47 . HN parsed_2k3b 5
4 . . . . . . . . . . . . . . . . 7.042493 . . . . . 6 . C . 7 . HN parsed_2k3b 5
5 . . . . . . . . . . . . . . . . 2.658458 . . . . . 7 . C . 8 . HN parsed_2k3b 5
6 . . . . . . . . . . . . . . . . -9.154187 . . . . . 8 . C . 9 . HN parsed_2k3b 5
7 . . . . . . . . . . . . . . . . -9.852751 . . . . . 9 . C . 10 . HN parsed_2k3b 5
8 . . . . . . . . . . . . . . . . 12.819709 . . . . . 12 . C . 13 . HN parsed_2k3b 5
9 . . . . . . . . . . . . . . . . -9.058220 . . . . . 13 . C . 14 . HN parsed_2k3b 5
10 . . . . . . . . . . . . . . . . 14.871792 . . . . . 15 . C . 16 . HN parsed_2k3b 5
11 . . . . . . . . . . . . . . . . 12.559330 . . . . . 22 . C . 23 . HN parsed_2k3b 5
12 . . . . . . . . . . . . . . . . 7.599500 . . . . . 31 . C . 32 . HN parsed_2k3b 5
13 . . . . . . . . . . . . . . . . 10.293348 . . . . . 34 . C . 35 . HN parsed_2k3b 5
14 . . . . . . . . . . . . . . . . 4.083306 . . . . . 36 . C . 37 . HN parsed_2k3b 5
15 . . . . . . . . . . . . . . . . -16.867450 . . . . . 37 . C . 38 . HN parsed_2k3b 5
16 . . . . . . . . . . . . . . . . 10.844880 . . . . . 47 . C . 48 . HN parsed_2k3b 5
17 . . . . . . . . . . . . . . . . 0.938677 . . . . . 48 . C . 49 . HN parsed_2k3b 5
18 . . . . . . . . . . . . . . . . -7.669380 . . . . . 52 . C . 53 . HN parsed_2k3b 5
19 . . . . . . . . . . . . . . . . -6.802148 . . . . . 53 . C . 54 . HN parsed_2k3b 5
20 . . . . . . . . . . . . . . . . 6.280084 . . . . . 54 . C . 55 . HN parsed_2k3b 5
21 . . . . . . . . . . . . . . . . 5.123624 . . . . . 55 . C . 56 . HN parsed_2k3b 5
22 . . . . . . . . . . . . . . . . 10.500000 . . . . . 5 . N . 5 . HN parsed_2k3b 5
23 . . . . . . . . . . . . . . . . -10.800000 . . . . . 8 . N . 8 . HN parsed_2k3b 5
24 . . . . . . . . . . . . . . . . -17.000000 . . . . . 9 . N . 9 . HN parsed_2k3b 5
25 . . . . . . . . . . . . . . . . -8.100000 . . . . . 10 . N . 10 . HN parsed_2k3b 5
26 . . . . . . . . . . . . . . . . -7.900000 . . . . . 11 . N . 11 . HN parsed_2k3b 5
27 . . . . . . . . . . . . . . . . -0.300000 . . . . . 12 . N . 12 . HN parsed_2k3b 5
28 . . . . . . . . . . . . . . . . 9.700000 . . . . . 13 . N . 13 . HN parsed_2k3b 5
29 . . . . . . . . . . . . . . . . 4.500000 . . . . . 14 . N . 14 . HN parsed_2k3b 5
30 . . . . . . . . . . . . . . . . 12.100000 . . . . . 15 . N . 15 . HN parsed_2k3b 5
31 . . . . . . . . . . . . . . . . -4.900000 . . . . . 16 . N . 16 . HN parsed_2k3b 5
32 . . . . . . . . . . . . . . . . 7.000000 . . . . . 17 . N . 17 . HN parsed_2k3b 5
33 . . . . . . . . . . . . . . . . 13.700000 . . . . . 18 . N . 18 . HN parsed_2k3b 5
34 . . . . . . . . . . . . . . . . -10.300000 . . . . . 19 . N . 19 . HN parsed_2k3b 5
35 . . . . . . . . . . . . . . . . 5.700000 . . . . . 26 . N . 26 . HN parsed_2k3b 5
36 . . . . . . . . . . . . . . . . 3.000000 . . . . . 30 . N . 30 . HN parsed_2k3b 5
37 . . . . . . . . . . . . . . . . -8.200000 . . . . . 31 . N . 31 . HN parsed_2k3b 5
38 . . . . . . . . . . . . . . . . 2.100000 . . . . . 33 . N . 33 . HN parsed_2k3b 5
39 . . . . . . . . . . . . . . . . 6.700000 . . . . . 34 . N . 34 . HN parsed_2k3b 5
40 . . . . . . . . . . . . . . . . 5.500000 . . . . . 35 . N . 35 . HN parsed_2k3b 5
41 . . . . . . . . . . . . . . . . 4.300000 . . . . . 36 . N . 36 . HN parsed_2k3b 5
42 . . . . . . . . . . . . . . . . -5.000000 . . . . . 37 . N . 37 . HN parsed_2k3b 5
43 . . . . . . . . . . . . . . . . 8.900000 . . . . . 49 . N . 49 . HN parsed_2k3b 5
44 . . . . . . . . . . . . . . . . 5.200000 . . . . . 52 . N . 52 . HN parsed_2k3b 5
45 . . . . . . . . . . . . . . . . 6.000000 . . . . . 53 . N . 53 . HN parsed_2k3b 5
stop_
loop_
_RDC_constraint_comment_org.ID
_RDC_constraint_comment_org.Comment_text
_RDC_constraint_comment_org.Comment_begin_line
_RDC_constraint_comment_org.Comment_begin_column
_RDC_constraint_comment_org.Comment_end_line
_RDC_constraint_comment_org.Comment_end_column
_RDC_constraint_comment_org.Entry_ID
_RDC_constraint_comment_org.RDC_constraint_list_ID
1 "added F20 D24 and S46" 1 1 1 24 parsed_2k3b 5
2
;
Removed RDCS for 3 23 29
add 26 37
assign ( resid 600 and name OO )
( resid 600 and name Z )
( resid 600 and name X )
( resid 600 and name Y )
( resid 3 and name N )
( resid 3 and name HN ) 13.900000 4.100000
;
154 1 161 56 parsed_2k3b 5
3
;
assign ( resid 600 and name OO )
( resid 600 and name Z )
( resid 600 and name X )
( resid 600 and name Y )
( resid 23 and name N )
( resid 23 and name HN ) 11.500000 4.600000
;
254 1 259 56 parsed_2k3b 5
4
;
assign ( resid 600 and name OO )
( resid 600 and name Z )
( resid 600 and name X )
( resid 600 and name Y )
( resid 29 and name N )
( resid 29 and name HN ) 5.700000 3.300000
;
268 1 273 55 parsed_2k3b 5
stop_
save_
save_CNS/XPLOR_dipolar_coupling_10
_RDC_constraint_list.Sf_category RDC_constraints
_RDC_constraint_list.Entry_ID parsed_2k3b
_RDC_constraint_list.ID 6
_RDC_constraint_list.Constraint_file_ID 1
_RDC_constraint_list.Block_ID 10
_RDC_constraint_list.Details "Generated by Wattos"
loop_
_RDC_constraint.ID
_RDC_constraint.Assembly_atom_ID_1
_RDC_constraint.Entity_assembly_ID_1
_RDC_constraint.Entity_ID_1
_RDC_constraint.Comp_index_ID_1
_RDC_constraint.Seq_ID_1
_RDC_constraint.Comp_ID_1
_RDC_constraint.Atom_ID_1
_RDC_constraint.Resonance_ID_1
_RDC_constraint.Assembly_atom_ID_2
_RDC_constraint.Entity_assembly_ID_2
_RDC_constraint.Entity_ID_2
_RDC_constraint.Comp_index_ID_2
_RDC_constraint.Seq_ID_2
_RDC_constraint.Comp_ID_2
_RDC_constraint.Atom_ID_2
_RDC_constraint.Resonance_ID_2
_RDC_constraint.RDC_val
_RDC_constraint.RDC_lower_bound
_RDC_constraint.RDC_upper_bound
_RDC_constraint.RDC_val_err
_RDC_constraint.Source_experiment_ID
_RDC_constraint.Auth_asym_ID_1
_RDC_constraint.Auth_seq_ID_1
_RDC_constraint.Auth_comp_ID_1
_RDC_constraint.Auth_atom_ID_1
_RDC_constraint.Auth_asym_ID_2
_RDC_constraint.Auth_seq_ID_2
_RDC_constraint.Auth_comp_ID_2
_RDC_constraint.Auth_atom_ID_2
_RDC_constraint.Entry_ID
_RDC_constraint.RDC_constraint_list_ID
1 . . . . . . . . . . . . . . . . -2.5 . . . . . 36 . HE1 . 36 . NE1 parsed_2k3b 6
2 . . . . . . . . . . . . . . . . -13.5 . . . . . 37 . HE1 . 37 . NE1 parsed_2k3b 6
stop_
loop_
_RDC_constraint_comment_org.ID
_RDC_constraint_comment_org.Comment_text
_RDC_constraint_comment_org.Comment_begin_line
_RDC_constraint_comment_org.Comment_begin_column
_RDC_constraint_comment_org.Comment_end_line
_RDC_constraint_comment_org.Comment_end_column
_RDC_constraint_comment_org.Entry_ID
_RDC_constraint_comment_org.RDC_constraint_list_ID
1 "Corrected for TRP" 1 1 1 21 parsed_2k3b 6
stop_
save_
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