NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | item_count |
|
|
566661 |
2md3   |
19470 | cing | 2-parsed | STAR | entry | full | 47 |
data_2md3_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2md3
_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_2md3 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2md3
_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 2md3 "Master copy" parsed_2md3
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2md3
_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 2md3.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2md3 1
1 2md3.mr . . DYANA/DIANA 2 distance NOE simple 33 parsed_2md3 1
1 2md3.mr . . DYANA/DIANA 3 "dihedral angle" "Not applicable" "Not applicable" 14 parsed_2md3 1
1 2md3.mr . . "MR format" 4 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2md3 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_2md3
_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 ANTIMICROBIAL PROTEIN 29-AUG-13 2MD3
*TITLE FRAGMENT BASED APPROACH AND BINDING BEHAVIOR OF LFAMPINB WITH
*TITLE 2 LIPOPOLYSACCHARIDE:BIOPHYSICAL ASPECTS
*COMPND MOL_ID: 1;
*COMPND 2 MOLECULE: LACTOTRANSFERRIN;
*COMPND 3 CHAIN: A;
*COMPND 4 SYNONYM: LACTOFERRIN, LACTOFERRICIN-B, LFCIN-B;
*COMPND 5 EC: 3.4.21.-;
*COMPND 6 ENGINEERED: YES
*SOURCE MOL_ID: 1;
*SOURCE 2 SYNTHETIC: YES;
*SOURCE 3 ORGANISM_SCIENTIFIC: BOS TAURUS;
*SOURCE 4 ORGANISM_COMMON: BOVINE;
*SOURCE 5 ORGANISM_TAXID: 9913;
*SOURCE 6 OTHER_DETAILS: THE PEPTIDE WAS CHEMICALLY SYNTHESIZED.
*KEYWDS ANTIMICROBIAL PROTEIN
*EXPDTA SOLUTION NMR
*NUMMDL 10
*AUTHOR A.BHUNIA, S.CHATTERJEE, A.GHOSH, J.JANA
*REVDAT 1 25-SEP-13 2MD3 0
;
save_
save_DYANA/DIANA_distance_constraints_2
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID parsed_2md3
_Distance_constraint_list.ID 1
_Distance_constraint_list.Constraint_type NOE
_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_2md3 1
2 1 . . . parsed_2md3 1
3 1 . . . parsed_2md3 1
4 1 . . . parsed_2md3 1
5 1 . . . parsed_2md3 1
6 1 . . . parsed_2md3 1
7 1 . . . parsed_2md3 1
8 1 . . . parsed_2md3 1
9 1 . . . parsed_2md3 1
10 1 . . . parsed_2md3 1
11 1 . . . parsed_2md3 1
12 1 . . . parsed_2md3 1
13 1 . . . parsed_2md3 1
14 1 . . . parsed_2md3 1
15 1 . . . parsed_2md3 1
16 1 . . . parsed_2md3 1
17 1 . . . parsed_2md3 1
18 1 . . . parsed_2md3 1
19 1 . . . parsed_2md3 1
20 1 . . . parsed_2md3 1
21 1 . . . parsed_2md3 1
22 1 . . . parsed_2md3 1
23 1 . . . parsed_2md3 1
24 1 . . . parsed_2md3 1
25 1 . . . parsed_2md3 1
26 1 . . . parsed_2md3 1
27 1 . . . parsed_2md3 1
28 1 . . . parsed_2md3 1
29 1 . . . parsed_2md3 1
30 1 . . . parsed_2md3 1
31 1 . . . parsed_2md3 1
32 1 . . . parsed_2md3 1
33 1 . . . parsed_2md3 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 LYS QB parsed_2md3 1
1 1 2 . . . . . . . . . 1 LYS H parsed_2md3 1
2 1 1 . . . . . . . . . 1 LYS QG parsed_2md3 1
2 1 2 . . . . . . . . . 1 LYS H parsed_2md3 1
3 1 1 . . . . . . . . . 1 LYS QD parsed_2md3 1
3 1 2 . . . . . . . . . 1 LYS H parsed_2md3 1
4 1 1 . . . . . . . . . 1 LYS HA parsed_2md3 1
4 1 2 . . . . . . . . . 2 PHE H parsed_2md3 1
5 1 1 . . . . . . . . . 2 PHE QB parsed_2md3 1
5 1 2 . . . . . . . . . 2 PHE H parsed_2md3 1
6 1 1 . . . . . . . . . 2 PHE HA parsed_2md3 1
6 1 2 . . . . . . . . . 3 GLY H parsed_2md3 1
7 1 1 . . . . . . . . . 3 GLY HA parsed_2md3 1
7 1 2 . . . . . . . . . 4 LYS H parsed_2md3 1
8 1 1 . . . . . . . . . 3 GLY HA parsed_2md3 1
8 1 2 . . . . . . . . . 5 ASN H parsed_2md3 1
9 1 1 . . . . . . . . . 4 LYS QB parsed_2md3 1
9 1 2 . . . . . . . . . 4 LYS H parsed_2md3 1
10 1 1 . . . . . . . . . 4 LYS QD parsed_2md3 1
10 1 2 . . . . . . . . . 4 LYS H parsed_2md3 1
11 1 1 . . . . . . . . . 4 LYS QG parsed_2md3 1
11 1 2 . . . . . . . . . 4 LYS H parsed_2md3 1
12 1 1 . . . . . . . . . 4 LYS HA parsed_2md3 1
12 1 2 . . . . . . . . . 5 ASN H parsed_2md3 1
13 1 1 . . . . . . . . . 4 LYS QB parsed_2md3 1
13 1 2 . . . . . . . . . 5 ASN H parsed_2md3 1
14 1 1 . . . . . . . . . 4 LYS QD parsed_2md3 1
14 1 2 . . . . . . . . . 5 ASN H parsed_2md3 1
15 1 1 . . . . . . . . . 4 LYS QG parsed_2md3 1
15 1 2 . . . . . . . . . 5 ASN H parsed_2md3 1
16 1 1 . . . . . . . . . 5 ASN HA parsed_2md3 1
16 1 2 . . . . . . . . . 6 LYS H parsed_2md3 1
17 1 1 . . . . . . . . . 5 ASN QB parsed_2md3 1
17 1 2 . . . . . . . . . 5 ASN H parsed_2md3 1
18 1 1 . . . . . . . . . 6 LYS QB parsed_2md3 1
18 1 2 . . . . . . . . . 6 LYS H parsed_2md3 1
19 1 1 . . . . . . . . . 6 LYS QD parsed_2md3 1
19 1 2 . . . . . . . . . 6 LYS H parsed_2md3 1
20 1 1 . . . . . . . . . 6 LYS QG parsed_2md3 1
20 1 2 . . . . . . . . . 6 LYS H parsed_2md3 1
21 1 1 . . . . . . . . . 6 LYS HA parsed_2md3 1
21 1 2 . . . . . . . . . 7 SER H parsed_2md3 1
22 1 1 . . . . . . . . . 7 SER HA parsed_2md3 1
22 1 2 . . . . . . . . . 8 ARG H parsed_2md3 1
23 1 1 . . . . . . . . . 7 SER QB parsed_2md3 1
23 1 2 . . . . . . . . . 7 SER H parsed_2md3 1
24 1 1 . . . . . . . . . 8 ARG HA parsed_2md3 1
24 1 2 . . . . . . . . . 8 ARG H parsed_2md3 1
25 1 1 . . . . . . . . . 8 ARG QB parsed_2md3 1
25 1 2 . . . . . . . . . 8 ARG H parsed_2md3 1
26 1 1 . . . . . . . . . 8 ARG QD parsed_2md3 1
26 1 2 . . . . . . . . . 8 ARG H parsed_2md3 1
27 1 1 . . . . . . . . . 1 LYS H parsed_2md3 1
27 1 2 . . . . . . . . . 2 PHE H parsed_2md3 1
28 1 1 . . . . . . . . . 2 PHE H parsed_2md3 1
28 1 2 . . . . . . . . . 3 GLY H parsed_2md3 1
29 1 1 . . . . . . . . . 3 GLY H parsed_2md3 1
29 1 2 . . . . . . . . . 4 LYS H parsed_2md3 1
30 1 1 . . . . . . . . . 4 LYS H parsed_2md3 1
30 1 2 . . . . . . . . . 5 ASN H parsed_2md3 1
31 1 1 . . . . . . . . . 5 ASN H parsed_2md3 1
31 1 2 . . . . . . . . . 6 LYS H parsed_2md3 1
32 1 1 . . . . . . . . . 6 LYS H parsed_2md3 1
32 1 2 . . . . . . . . . 7 SER H parsed_2md3 1
33 1 1 . . . . . . . . . 7 SER H parsed_2md3 1
33 1 2 . . . . . . . . . 8 ARG H parsed_2md3 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 . . . . . . . 3.3 parsed_2md3 1
2 1 . . . . . . . 3.8 parsed_2md3 1
3 1 . . . . . . . 4.0 parsed_2md3 1
4 1 . . . . . . . 3.0 parsed_2md3 1
5 1 . . . . . . . 3.3 parsed_2md3 1
6 1 . . . . . . . 3.5 parsed_2md3 1
7 1 . . . . . . . 3.3 parsed_2md3 1
8 1 . . . . . . . 4.0 parsed_2md3 1
9 1 . . . . . . . 3.3 parsed_2md3 1
10 1 . . . . . . . 3.8 parsed_2md3 1
11 1 . . . . . . . 4.0 parsed_2md3 1
12 1 . . . . . . . 3.3 parsed_2md3 1
13 1 . . . . . . . 3.3 parsed_2md3 1
14 1 . . . . . . . 3.8 parsed_2md3 1
15 1 . . . . . . . 4.0 parsed_2md3 1
16 1 . . . . . . . 3.4 parsed_2md3 1
17 1 . . . . . . . 3.8 parsed_2md3 1
18 1 . . . . . . . 3.3 parsed_2md3 1
19 1 . . . . . . . 3.8 parsed_2md3 1
20 1 . . . . . . . 4.0 parsed_2md3 1
21 1 . . . . . . . 3.6 parsed_2md3 1
22 1 . . . . . . . 3.6 parsed_2md3 1
23 1 . . . . . . . 3.8 parsed_2md3 1
24 1 . . . . . . . 3.8 parsed_2md3 1
25 1 . . . . . . . 3.8 parsed_2md3 1
26 1 . . . . . . . 4.0 parsed_2md3 1
27 1 . . . . . . . 2.8 parsed_2md3 1
28 1 . . . . . . . 2.8 parsed_2md3 1
29 1 . . . . . . . 2.8 parsed_2md3 1
30 1 . . . . . . . 2.8 parsed_2md3 1
31 1 . . . . . . . 2.8 parsed_2md3 1
32 1 . . . . . . . 2.8 parsed_2md3 1
33 1 . . . . . . . 2.8 parsed_2md3 1
stop_
save_
save_DYANA/DIANA_dihedral_3
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_2md3
_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 PSI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120 120 . . 1 LYS . . . . . . . . . . . . . parsed_2md3 1
2 PHI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120 -30 . . 2 PHE . . . . . . . . . . . . . parsed_2md3 1
3 PSI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120 120 . . 2 PHE . . . . . . . . . . . . . parsed_2md3 1
4 PHI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120 -30 . . 3 GLY . . . . . . . . . . . . . parsed_2md3 1
5 PSI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120 120 . . 3 GLY . . . . . . . . . . . . . parsed_2md3 1
6 PHI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120 -30 . . 4 LYS . . . . . . . . . . . . . parsed_2md3 1
7 PSI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120 120 . . 4 LYS . . . . . . . . . . . . . parsed_2md3 1
8 PHI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120 -30 . . 5 ASN . . . . . . . . . . . . . parsed_2md3 1
9 PSI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120 120 . . 5 ASN . . . . . . . . . . . . . parsed_2md3 1
10 PHI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120 -30 . . 6 LYS . . . . . . . . . . . . . parsed_2md3 1
11 PSI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120 120 . . 6 LYS . . . . . . . . . . . . . parsed_2md3 1
12 PHI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120 -30 . . 7 SER . . . . . . . . . . . . . parsed_2md3 1
13 PSI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120 120 . . 7 SER . . . . . . . . . . . . . parsed_2md3 1
14 PHI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120 -30 . . 8 ARG . . . . . . . . . . . . . parsed_2md3 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 "Torsion angle constraints" 1 1 1 28 parsed_2md3 1
2 "generated from HA secondary chemical shifts" 2 1 2 49 parsed_2md3 1
stop_
save_
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