NMR Restraints Grid
| |
NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | item_count |
|
|
593176 |
2mpj   |
19986 | cing | 2-parsed | STAR | dihedral angle | 14 |
data_2mpj_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2mpj
_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_2mpj 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2mpj
_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 2mpj "Master copy" parsed_2mpj
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2mpj
_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 2mpj.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2mpj 1
1 2mpj.mr . . XPLOR/CNS 2 distance NOE ambi 163 parsed_2mpj 1
1 2mpj.mr . . XPLOR/CNS 3 "dihedral angle" "Not applicable" "Not applicable" 14 parsed_2mpj 1
1 2mpj.mr . . XPLOR/CNS 4 distance "hydrogen bond" simple 0 parsed_2mpj 1
1 2mpj.mr . . "MR format" 5 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2mpj 1
stop_
save_
save_CNS/XPLOR_dihedral_3
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_2mpj
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -169.00 11.00 . . 4 . C . 5 . N . 5 . CA . 5 . C parsed_2mpj 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -131.00 -83.56 . . 5 . C . 6 . N . 6 . CA . 6 . C parsed_2mpj 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -135.14 -68.10 . . 6 . C . 7 . N . 7 . CA . 7 . C parsed_2mpj 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -235.00 -37.00 . . 11 . C . 12 . N . 12 . CA . 12 . C parsed_2mpj 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -154.00 -46.00 . . 12 . C . 13 . N . 13 . CA . 13 . C parsed_2mpj 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -97.50 -52.50 . . 19 . C . 20 . N . 20 . CA . 20 . C parsed_2mpj 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -77.50 -50.50 . . 20 . C . 21 . N . 21 . CA . 21 . C parsed_2mpj 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 71.50 158.50 . . 5 . N . 5 . CA . 5 . C . 6 . N parsed_2mpj 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 116.14 149.04 . . 6 . N . 6 . CA . 6 . C . 7 . N parsed_2mpj 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 99.22 147.32 . . 7 . N . 7 . CA . 7 . C . 8 . N parsed_2mpj 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 138.00 204.00 . . 12 . N . 12 . CA . 12 . C . 13 . N parsed_2mpj 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 139.50 172.50 . . 13 . N . 13 . CA . 13 . C . 14 . N parsed_2mpj 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 101.00 173.00 . . 20 . N . 20 . CA . 20 . C . 21 . N parsed_2mpj 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 122.50 185.50 . . 21 . N . 21 . CA . 21 . C . 22 . N parsed_2mpj 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
;
using 1.5 times the talos error!
5 D TALOS PHI = -79.00 +/- 60.00
;
1 1 3 41 parsed_2mpj 1
2 "6 T TALOS PHI = -107.28 +/- 15.81" 7 1 7 42 parsed_2mpj 1
3 "7 C TALOS PHI = -101.62 +/- 22.34" 11 1 11 42 parsed_2mpj 1
4 "12 G TALOS PHI = -136.00 +/- 66.00" 15 1 15 42 parsed_2mpj 1
5 "13 M TALOS PHI = -100.00 +/- 36.00" 19 1 19 42 parsed_2mpj 1
6 "20 C TALOS PHI = -75.00 +/- 15.00" 23 1 23 41 parsed_2mpj 1
7 "21 P TALOS PHI = -64.00 +/- 9.00" 27 1 27 41 parsed_2mpj 1
8
;
using 1.5 times the talos error!
5 D TALOS PSI = 115.00 +/- 29.00
;
30 1 32 41 parsed_2mpj 1
9 "6 T TALOS PSI = 132.59 +/- 10.97" 36 1 36 41 parsed_2mpj 1
10 "7 C TALOS PSI = 123.27 +/- 16.03" 40 1 40 41 parsed_2mpj 1
11 "12 G TALOS PSI = 171.00 +/- 22.00" 44 1 44 41 parsed_2mpj 1
12 "13 M TALOS PSI = 156.00 +/- 11.00" 48 1 48 41 parsed_2mpj 1
13 "20 C TALOS PSI = 137.00 +/- 24.00" 52 1 52 41 parsed_2mpj 1
14 "21 P TALOS PSI = 154.00 +/- 21.00" 56 1 56 41 parsed_2mpj 1
stop_
save_
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