Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | item_count |
|
|
573160 | 2mh5 RC | 19619 | cing | 2-parsed | STAR | entry | full | 84 |
data_2mh5_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2mh5
_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_2mh5 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2mh5
_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 2mh5 "Master copy" parsed_2mh5
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2mh5
_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 2mh5.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2mh5 1
1 2mh5.mr . . XPLOR/CNS 2 "dihedral angle" "Not applicable" "Not applicable" 25 parsed_2mh5 1
1 2mh5.mr . . XPLOR/CNS 3 distance NOE simple 35 parsed_2mh5 1
1 2mh5.mr . . XPLOR/CNS 4 distance PRE "Not applicable" 24 parsed_2mh5 1
1 2mh5.mr . . "MR format" 5 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2mh5 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_2mh5
_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 ANTIBIOTIC 18-NOV-13 2MH5
*TITLE STRUCTURE AND NMR ASSIGNMENTS OF LANTIBIOTIC NAI-107 IN DPC MICELLES
*COMPND MOL_ID: 1;
*COMPND 2 MOLECULE: LANTIBIOTIC 107891;
*COMPND 3 CHAIN: A
*SOURCE MOL_ID: 1;
*SOURCE 2 ORGANISM_SCIENTIFIC: MICROBISPORA;
*SOURCE 3 ORGANISM_TAXID: 415003;
*SOURCE 4 STRAIN: 107891
*KEYWDS LANTIBIOTIC, ANTIBIOTIC
*EXPDTA SOLUTION NMR
*NUMMDL 20
*AUTHOR D.MUNCH, A.MULLER, T.SCHNEIDER, B.KOHL, M.WENZEL, J.BANDOW,
*AUTHOR 2 S.MAFFIOLI, M.SOSIO, S.DONADIO, R.WIMMER, H.SAHL
*REVDAT 1 05-MAR-14 2MH5 0
;
save_
save_CNS/XPLOR_dihedral_2
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_2mh5
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 2
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.00 205.00 . . 1 . N . 1 . CA . 1 . C . 2 . N parsed_2mh5 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -315.00 -45.00 . . 3 . C . 4 . N . 4 . CA . 4 . C parsed_2mh5 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -185.00 75.00 . . 3 . C . 4 . N . 4 . CA . 4 . C parsed_2mh5 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -95.00 205.00 . . 4 . N . 4 . CA . 4 . C . 5 . N parsed_2mh5 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -315.00 -45.00 . . 5 . C . 6 . N . 6 . CA . 6 . C parsed_2mh5 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -185.00 55.00 . . 5 . C . 6 . N . 6 . CA . 6 . C parsed_2mh5 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -75.00 205.00 . . 6 . N . 6 . CA . 6 . C . 7 . N parsed_2mh5 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -315.00 -45.00 . . 6 . C . 7 . N . 7 . CA . 7 . C parsed_2mh5 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -185.00 75.00 . . 6 . C . 7 . N . 7 . CA . 7 . C parsed_2mh5 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -95.00 205.00 . . 7 . N . 7 . CA . 7 . C . 8 . N parsed_2mh5 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -305.00 5.00 . . 9 . N . 9 . CA . 9 . C . 10 . N parsed_2mh5 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.00 205.00 . . 9 . N . 9 . CA . 9 . C . 10 . N parsed_2mh5 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -315.00 -45.00 . . 9 . C . 10 . N . 10 . CA . 10 . C parsed_2mh5 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -315.00 -45.00 . . 10 . C . 11 . N . 11 . CA . 11 . C parsed_2mh5 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -185.00 75.00 . . 10 . C . 11 . N . 11 . CA . 11 . C parsed_2mh5 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -95.00 205.00 . . 11 . N . 11 . CA . 11 . C . 12 . N parsed_2mh5 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -315.00 -45.00 . . 11 . C . 12 . N . 12 . CA . 12 . C parsed_2mh5 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -185.00 75.00 . . 11 . C . 12 . N . 12 . CA . 12 . C parsed_2mh5 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -95.00 215.00 . . 12 . N . 12 . CA . 12 . C . 13 . N parsed_2mh5 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -305.00 5.00 . . 14 . N . 14 . CA . 14 . C . 15 . N parsed_2mh5 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.00 205.00 . . 14 . N . 14 . CA . 14 . C . 15 . N parsed_2mh5 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -315.00 -45.00 . . 14 . C . 15 . N . 15 . CA . 15 . C parsed_2mh5 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -315.00 -45.00 . . 15 . C . 16 . N . 16 . CA . 16 . C parsed_2mh5 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -315.00 -45.00 . . 16 . C . 17 . N . 17 . CA . 17 . C parsed_2mh5 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -315.00 -45.00 . . 18 . C . 19 . N . 19 . CA . 19 . C parsed_2mh5 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 "PSI 1" 1 1 1 8 parsed_2mh5 1
2 "PHI 4" 4 1 4 8 parsed_2mh5 1
3 "PHI 4" 7 1 7 8 parsed_2mh5 1
4 "PSI 4" 10 1 10 8 parsed_2mh5 1
5 "PHI 6" 13 1 13 8 parsed_2mh5 1
6 "PHI 6" 16 1 16 8 parsed_2mh5 1
7 "PSI 6" 19 1 19 8 parsed_2mh5 1
8 "PHI 7" 22 1 22 8 parsed_2mh5 1
9 "PHI 7" 25 1 25 8 parsed_2mh5 1
10 "PSI 7" 28 1 28 8 parsed_2mh5 1
11 "PSI 9" 31 1 31 8 parsed_2mh5 1
12 "PSI 9" 34 1 34 8 parsed_2mh5 1
13 "PHI 10" 37 1 37 9 parsed_2mh5 1
14 "PHI 11" 40 1 40 9 parsed_2mh5 1
15 "PHI 11" 43 1 43 9 parsed_2mh5 1
16 "PSI 11" 46 1 46 9 parsed_2mh5 1
17 "PHI 12" 49 1 49 9 parsed_2mh5 1
18 "PHI 12" 52 1 52 9 parsed_2mh5 1
19 "PSI 12" 55 1 55 9 parsed_2mh5 1
20 "PSI 14" 58 1 58 9 parsed_2mh5 1
21 "PSI 14" 61 1 61 9 parsed_2mh5 1
22 "PHI 15" 64 1 64 9 parsed_2mh5 1
23 "PHI 16" 67 1 67 9 parsed_2mh5 1
24 "PHI 17" 70 1 70 9 parsed_2mh5 1
25 "PHI 19" 73 1 73 9 parsed_2mh5 1
stop_
save_
save_CNS/XPLOR_distance_constraints_3
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID parsed_2mh5
_Distance_constraint_list.ID 1
_Distance_constraint_list.Constraint_type NOE
_Distance_constraint_list.Constraint_file_ID 1
_Distance_constraint_list.Block_ID 3
_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_2mh5 1
2 1 . . . parsed_2mh5 1
3 1 . . . parsed_2mh5 1
4 1 . . . parsed_2mh5 1
5 1 . . . parsed_2mh5 1
6 1 . . . parsed_2mh5 1
7 1 . . . parsed_2mh5 1
8 1 . . . parsed_2mh5 1
9 1 . . . parsed_2mh5 1
10 1 . . . parsed_2mh5 1
11 1 . . . parsed_2mh5 1
12 1 . . . parsed_2mh5 1
13 1 . . . parsed_2mh5 1
14 1 . . . parsed_2mh5 1
15 1 . . . parsed_2mh5 1
16 1 . . . parsed_2mh5 1
17 1 . . . parsed_2mh5 1
18 1 . . . parsed_2mh5 1
19 1 . . . parsed_2mh5 1
20 1 . . . parsed_2mh5 1
21 1 . . . parsed_2mh5 1
22 1 . . . parsed_2mh5 1
23 1 . . . parsed_2mh5 1
24 1 . . . parsed_2mh5 1
25 1 . . . parsed_2mh5 1
26 1 . . . parsed_2mh5 1
27 1 . . . parsed_2mh5 1
28 1 . . . parsed_2mh5 1
29 1 . . . parsed_2mh5 1
30 1 . . . parsed_2mh5 1
31 1 . . . parsed_2mh5 1
32 1 . . . parsed_2mh5 1
33 1 . . . parsed_2mh5 1
34 1 . . . parsed_2mh5 1
35 1 . . . parsed_2mh5 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 . . . . . . . . . 22 . HA parsed_2mh5 1
1 1 2 . . . . . . . . . 22 . HB# parsed_2mh5 1
2 1 1 . . . . . . . . . 22 . HA parsed_2mh5 1
2 1 2 . . . . . . . . . 22 . HB# parsed_2mh5 1
3 1 1 . . . . . . . . . 6 . HA parsed_2mh5 1
3 1 2 . . . . . . . . . 6 . HB# parsed_2mh5 1
4 1 1 . . . . . . . . . 6 . HA parsed_2mh5 1
4 1 2 . . . . . . . . . 6 . HB# parsed_2mh5 1
5 1 1 . . . . . . . . . 1 . HA parsed_2mh5 1
5 1 2 . . . . . . . . . 1 . HB parsed_2mh5 1
6 1 1 . . . . . . . . . 2 . HB parsed_2mh5 1
6 1 2 . . . . . . . . . 4 . HE1 parsed_2mh5 1
7 1 1 . . . . . . . . . 9 . HB# parsed_2mh5 1
7 1 2 . . . . . . . . . 22 . HE# parsed_2mh5 1
8 1 1 . . . . . . . . . 9 . HB# parsed_2mh5 1
8 1 2 . . . . . . . . . 22 . HD# parsed_2mh5 1
9 1 1 . . . . . . . . . 4 . HB# parsed_2mh5 1
9 1 2 . . . . . . . . . 4 . HE3 parsed_2mh5 1
10 1 1 . . . . . . . . . 4 . HB# parsed_2mh5 1
10 1 2 . . . . . . . . . 4 . HD1 parsed_2mh5 1
11 1 1 . . . . . . . . . 22 . HA parsed_2mh5 1
11 1 2 . . . . . . . . . 22 . HE# parsed_2mh5 1
12 1 1 . . . . . . . . . 22 . HA parsed_2mh5 1
12 1 2 . . . . . . . . . 22 . HD# parsed_2mh5 1
13 1 1 . . . . . . . . . 4 . HA parsed_2mh5 1
13 1 2 . . . . . . . . . 4 . HE3 parsed_2mh5 1
14 1 1 . . . . . . . . . 4 . HA parsed_2mh5 1
14 1 2 . . . . . . . . . 4 . HE1 parsed_2mh5 1
15 1 1 . . . . . . . . . 4 . HA parsed_2mh5 1
15 1 2 . . . . . . . . . 4 . HD1 parsed_2mh5 1
16 1 1 . . . . . . . . . 2 . HG# parsed_2mh5 1
16 1 2 . . . . . . . . . 4 . HE1 parsed_2mh5 1
17 1 1 . . . . . . . . . 1 . HA parsed_2mh5 1
17 1 2 . . . . . . . . . 1 . HG* parsed_2mh5 1
18 1 1 . . . . . . . . . 6 . HA parsed_2mh5 1
18 1 2 . . . . . . . . . 6 . HD* parsed_2mh5 1
19 1 1 . . . . . . . . . 6 . HA parsed_2mh5 1
19 1 2 . . . . . . . . . 6 . HD* parsed_2mh5 1
20 1 1 . . . . . . . . . 1 . HA parsed_2mh5 1
20 1 2 . . . . . . . . . 1 . HG* parsed_2mh5 1
21 1 1 . . . . . . . . . 2 . HG# parsed_2mh5 1
21 1 2 . . . . . . . . . 4 . HH2 parsed_2mh5 1
22 1 1 . . . . . . . . . 12 . HA parsed_2mh5 1
22 1 2 . . . . . . . . . 12 . HG2* parsed_2mh5 1
23 1 1 . . . . . . . . . 1 . HG* parsed_2mh5 1
23 1 2 . . . . . . . . . 4 . HE1 parsed_2mh5 1
24 1 1 . . . . . . . . . 5 . HB# parsed_2mh5 1
24 1 2 . . . . . . . . . 6 . HD* parsed_2mh5 1
25 1 1 . . . . . . . . . 5 . HB# parsed_2mh5 1
25 1 2 . . . . . . . . . 9 . HG# parsed_2mh5 1
26 1 1 . . . . . . . . . 9 . HG# parsed_2mh5 1
26 1 2 . . . . . . . . . 22 . HD# parsed_2mh5 1
27 1 1 . . . . . . . . . 9 . HG# parsed_2mh5 1
27 1 2 . . . . . . . . . 22 . HE# parsed_2mh5 1
28 1 1 . . . . . . . . . 9 . HD# parsed_2mh5 1
28 1 2 . . . . . . . . . 22 . HD# parsed_2mh5 1
29 1 1 . . . . . . . . . 9 . HD# parsed_2mh5 1
29 1 2 . . . . . . . . . 22 . HE# parsed_2mh5 1
30 1 1 . . . . . . . . . 11 . HA parsed_2mh5 1
30 1 2 . . . . . . . . . 11 . HB# parsed_2mh5 1
31 1 1 . . . . . . . . . 19 . HA parsed_2mh5 1
31 1 2 . . . . . . . . . 19 . HD2# parsed_2mh5 1
32 1 1 . . . . . . . . . 19 . HB# parsed_2mh5 1
32 1 2 . . . . . . . . . 19 . HD2# parsed_2mh5 1
33 1 1 . . . . . . . . . 20 . HA parsed_2mh5 1
33 1 2 . . . . . . . . . 20 . HB# parsed_2mh5 1
34 1 1 . . . . . . . . . 23 . HA parsed_2mh5 1
34 1 2 . . . . . . . . . 23 . HB# parsed_2mh5 1
35 1 1 . . . . . . . . . 23 . HA parsed_2mh5 1
35 1 2 . . . . . . . . . 23 . HB# parsed_2mh5 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 . . . . . 2.40 1.00 2.40 parsed_2mh5 1
2 1 . . . . . 2.40 1.00 2.40 parsed_2mh5 1
3 1 . . . . . 2.40 1.00 2.40 parsed_2mh5 1
4 1 . . . . . 2.40 1.00 2.40 parsed_2mh5 1
5 1 . . . . . 2.90 1.00 2.90 parsed_2mh5 1
6 1 . . . . . 3.86 1.00 3.86 parsed_2mh5 1
7 1 . . . . . 8.50 1.00 8.50 parsed_2mh5 1
8 1 . . . . . 8.50 1.00 8.50 parsed_2mh5 1
9 1 . . . . . 3.28 1.00 3.28 parsed_2mh5 1
10 1 . . . . . 3.59 1.00 3.59 parsed_2mh5 1
11 1 . . . . . 6.29 1.00 6.29 parsed_2mh5 1
12 1 . . . . . 5.45 1.00 5.45 parsed_2mh5 1
13 1 . . . . . 5.50 1.00 5.50 parsed_2mh5 1
14 1 . . . . . 4.63 1.00 4.63 parsed_2mh5 1
15 1 . . . . . 5.50 1.00 5.50 parsed_2mh5 1
16 1 . . . . . 5.81 1.00 5.81 parsed_2mh5 1
17 1 . . . . . 3.80 1.00 3.80 parsed_2mh5 1
18 1 . . . . . 3.43 1.00 3.43 parsed_2mh5 1
19 1 . . . . . 3.43 1.00 3.43 parsed_2mh5 1
20 1 . . . . . 3.80 1.00 3.80 parsed_2mh5 1
21 1 . . . . . 3.98 1.00 3.98 parsed_2mh5 1
22 1 . . . . . 3.43 1.00 3.43 parsed_2mh5 1
23 1 . . . . . 6.43 1.00 6.43 parsed_2mh5 1
24 1 . . . . . 4.62 1.00 4.62 parsed_2mh5 1
25 1 . . . . . 3.05 1.00 3.05 parsed_2mh5 1
26 1 . . . . . 5.15 1.00 5.15 parsed_2mh5 1
27 1 . . . . . 5.85 1.00 5.85 parsed_2mh5 1
28 1 . . . . . 5.84 1.00 5.84 parsed_2mh5 1
29 1 . . . . . 5.65 1.00 5.65 parsed_2mh5 1
30 1 . . . . . 2.31 1.00 2.31 parsed_2mh5 1
31 1 . . . . . 3.88 1.00 3.88 parsed_2mh5 1
32 1 . . . . . 3.20 1.00 3.20 parsed_2mh5 1
33 1 . . . . . 2.31 1.00 2.31 parsed_2mh5 1
34 1 . . . . . 2.34 1.00 2.34 parsed_2mh5 1
35 1 . . . . . 2.34 1.00 2.34 parsed_2mh5 1
stop_
save_
save_CNS/XPLOR_distance_constraints_4
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID parsed_2mh5
_Distance_constraint_list.ID 2
_Distance_constraint_list.Constraint_type PRE
_Distance_constraint_list.Constraint_file_ID 1
_Distance_constraint_list.Block_ID 4
_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_2mh5 2
2 1 . . . parsed_2mh5 2
3 1 . . . parsed_2mh5 2
4 1 . . . parsed_2mh5 2
5 1 . . . parsed_2mh5 2
6 1 . . . parsed_2mh5 2
7 1 . . . parsed_2mh5 2
8 1 . . . parsed_2mh5 2
9 1 . . . parsed_2mh5 2
10 1 . . . parsed_2mh5 2
11 1 . . . parsed_2mh5 2
12 1 . . . parsed_2mh5 2
13 1 . . . parsed_2mh5 2
14 1 . . . parsed_2mh5 2
15 1 . . . parsed_2mh5 2
16 1 . . . parsed_2mh5 2
17 1 . . . parsed_2mh5 2
18 1 . . . parsed_2mh5 2
19 1 . . . parsed_2mh5 2
20 1 . . . parsed_2mh5 2
21 1 . . . parsed_2mh5 2
22 1 . . . parsed_2mh5 2
23 1 . . . parsed_2mh5 2
24 1 . . . parsed_2mh5 2
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 . HA parsed_2mh5 2
1 1 2 . . . . . . . . . 100 . X parsed_2mh5 2
2 1 1 . . . . . . . . . 2 . HB parsed_2mh5 2
2 1 2 . . . . . . . . . 100 . X parsed_2mh5 2
3 1 1 . . . . . . . . . 2 . HG# parsed_2mh5 2
3 1 2 . . . . . . . . . 100 . X parsed_2mh5 2
4 1 1 . . . . . . . . . 4 . HB# parsed_2mh5 2
4 1 2 . . . . . . . . . 100 . X parsed_2mh5 2
5 1 1 . . . . . . . . . 5 . HB# parsed_2mh5 2
5 1 2 . . . . . . . . . 100 . X parsed_2mh5 2
6 1 1 . . . . . . . . . 6 . HA parsed_2mh5 2
6 1 2 . . . . . . . . . 100 . X parsed_2mh5 2
7 1 1 . . . . . . . . . 6 . HB# parsed_2mh5 2
7 1 2 . . . . . . . . . 100 . X parsed_2mh5 2
8 1 1 . . . . . . . . . 9 . HA parsed_2mh5 2
8 1 2 . . . . . . . . . 100 . X parsed_2mh5 2
9 1 1 . . . . . . . . . 9 . HD# parsed_2mh5 2
9 1 2 . . . . . . . . . 100 . X parsed_2mh5 2
10 1 1 . . . . . . . . . 11 . HA parsed_2mh5 2
10 1 2 . . . . . . . . . 100 . X parsed_2mh5 2
11 1 1 . . . . . . . . . 11 . HB# parsed_2mh5 2
11 1 2 . . . . . . . . . 100 . X parsed_2mh5 2
12 1 1 . . . . . . . . . 12 . HB parsed_2mh5 2
12 1 2 . . . . . . . . . 100 . X parsed_2mh5 2
13 1 1 . . . . . . . . . 17 . HA# parsed_2mh5 2
13 1 2 . . . . . . . . . 100 . X parsed_2mh5 2
14 1 1 . . . . . . . . . 20 . HA parsed_2mh5 2
14 1 2 . . . . . . . . . 100 . X parsed_2mh5 2
15 1 1 . . . . . . . . . 20 . HB# parsed_2mh5 2
15 1 2 . . . . . . . . . 100 . X parsed_2mh5 2
16 1 1 . . . . . . . . . 21 . HA parsed_2mh5 2
16 1 2 . . . . . . . . . 100 . X parsed_2mh5 2
17 1 1 . . . . . . . . . 21 . HB# parsed_2mh5 2
17 1 2 . . . . . . . . . 100 . X parsed_2mh5 2
18 1 1 . . . . . . . . . 22 . HA parsed_2mh5 2
18 1 2 . . . . . . . . . 100 . X parsed_2mh5 2
19 1 1 . . . . . . . . . 22 . HB# parsed_2mh5 2
19 1 2 . . . . . . . . . 100 . X parsed_2mh5 2
20 1 1 . . . . . . . . . 22 . HD# parsed_2mh5 2
20 1 2 . . . . . . . . . 100 . X parsed_2mh5 2
21 1 1 . . . . . . . . . 23 . HA parsed_2mh5 2
21 1 2 . . . . . . . . . 100 . X parsed_2mh5 2
22 1 1 . . . . . . . . . 23 . HB# parsed_2mh5 2
22 1 2 . . . . . . . . . 100 . X parsed_2mh5 2
23 1 1 . . . . . . . . . 24 . HA parsed_2mh5 2
23 1 2 . . . . . . . . . 100 . X parsed_2mh5 2
24 1 1 . . . . . . . . . 24 . HB# parsed_2mh5 2
24 1 2 . . . . . . . . . 100 . X parsed_2mh5 2
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 . . . . . 21.98 20.98 22.98 parsed_2mh5 2
2 1 . . . . . 20.96 19.96 21.96 parsed_2mh5 2
3 1 . . . . . 20.01 19.01 21.01 parsed_2mh5 2
4 1 . . . . . 18.10 17.10 19.10 parsed_2mh5 2
5 1 . . . . . 17.70 16.20 19.20 parsed_2mh5 2
6 1 . . . . . 19.15 18.15 20.15 parsed_2mh5 2
7 1 . . . . . 17.35 15.85 18.85 parsed_2mh5 2
8 1 . . . . . 22.65 21.65 23.65 parsed_2mh5 2
9 1 . . . . . 21.36 19.86 22.86 parsed_2mh5 2
10 1 . . . . . 22.33 21.33 23.33 parsed_2mh5 2
11 1 . . . . . 22.42 20.92 23.92 parsed_2mh5 2
12 1 . . . . . 22.60 22.60 121.60 parsed_2mh5 2
13 1 . . . . . 22.60 22.60 121.60 parsed_2mh5 2
14 1 . . . . . 22.60 22.60 121.60 parsed_2mh5 2
15 1 . . . . . 22.60 22.60 121.60 parsed_2mh5 2
16 1 . . . . . 22.60 22.60 121.60 parsed_2mh5 2
17 1 . . . . . 22.60 22.60 121.60 parsed_2mh5 2
18 1 . . . . . 22.60 22.60 121.60 parsed_2mh5 2
19 1 . . . . . 22.23 22.23 121.23 parsed_2mh5 2
20 1 . . . . . 22.60 22.60 121.60 parsed_2mh5 2
21 1 . . . . . 22.30 22.30 121.30 parsed_2mh5 2
22 1 . . . . . 22.60 22.60 121.60 parsed_2mh5 2
23 1 . . . . . 22.60 22.60 121.60 parsed_2mh5 2
24 1 . . . . . 22.60 22.60 121.60 parsed_2mh5 2
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
;
The following coordinates for the ANI pseudo atoms define an alignment frame
that is important to the interpretation of some of the constraint data (RDCs).
However, according to PDB policy these coordinates are not included in the PDB file.
from here on contraints derived by PREs from atoms to the micelle center (introduced as pseudoatom X res ANI 100)
Each model's ANI - one per model
HETATM 282 X ANI A 100 0.658 -1.728 -12.395 1.00 25.00 X
HETATM 4530 X ANI A 100 -3.144 -5.979 -10.420 1.00 25.00 X
HETATM 8778 X ANI A 100 -5.421 -8.439 3.294 1.00 25.00 X
HETATM13026 X ANI A 100 2.242 5.163 -13.644 1.00 25.00 X
HETATM17274 X ANI A 100 -4.928 -5.530 6.243 1.00 25.00 X
HETATM21522 X ANI A 100 -10.189 -12.240 1.684 1.00 25.00 X
HETATM25770 X ANI A 100 -3.620 -3.494 -15.010 1.00 25.00 X
HETATM30018 X ANI A 100 -9.734 -11.513 -0.407 1.00 25.00 X
HETATM34266 X ANI A 100 -6.829 -10.165 -6.194 1.00 25.00 X
HETATM38514 X ANI A 100 -0.601 -3.346 -5.042 1.00 25.00 X
HETATM42762 X ANI A 100 -0.327 -3.275 0.567 1.00 25.00 X
HETATM47010 X ANI A 100 -9.632 -11.160 -0.310 1.00 25.00 X
HETATM51258 X ANI A 100 -2.049 -5.644 0.467 1.00 25.00 X
HETATM55506 X ANI A 100 -9.965 -12.059 -1.858 1.00 25.00 X
HETATM59754 X ANI A 100 -1.455 -5.645 0.303 1.00 25.00 X
HETATM64002 X ANI A 100 -6.958 -10.464 -6.829 1.00 25.00 X
HETATM68250 X ANI A 100 -20.780 2.127 17.638 1.00 25.00 X
HETATM72498 X ANI A 100 -9.605 -11.537 -8.639 1.00 25.00 X
HETATM76746 X ANI A 100 -0.327 -3.276 0.567 1.00 25.00 X
HETATM80994 X ANI A 100 -2.063 -4.758 1.872 1.00 25.00 X
;
1 1 26 80 parsed_2mh5 2
2 "UPL+ LOL" 29 77 29 87 parsed_2mh5 2
3 "UPL+ LOL" 30 77 30 87 parsed_2mh5 2
4 "UPL+ LOL" 31 77 31 87 parsed_2mh5 2
5 "UPL+ LOL" 32 77 32 87 parsed_2mh5 2
6 "UPL+ LOL" 33 77 33 88 parsed_2mh5 2
7 "UPL+ LOL" 34 77 34 87 parsed_2mh5 2
8 "UPL+ LOL" 35 77 35 88 parsed_2mh5 2
9 "UPL+ LOL" 36 77 36 87 parsed_2mh5 2
10 "UPL+ LOL" 37 77 37 88 parsed_2mh5 2
11 "UPL+ LOL" 38 77 38 87 parsed_2mh5 2
12
;
UPL+ LOL
from here on pure lol (outside micelle)
;
39 77 40 42 parsed_2mh5 2
13 lol 41 77 41 83 parsed_2mh5 2
14 lol 42 77 42 83 parsed_2mh5 2
15 lol 43 77 43 83 parsed_2mh5 2
16 lol 44 77 44 83 parsed_2mh5 2
17 lol 45 77 45 83 parsed_2mh5 2
18 lol 46 77 46 83 parsed_2mh5 2
19 lol 47 77 47 83 parsed_2mh5 2
20 lol 48 77 48 83 parsed_2mh5 2
21 lol 49 77 49 83 parsed_2mh5 2
22 lol 50 77 50 83 parsed_2mh5 2
23 lol 51 77 51 83 parsed_2mh5 2
24 lol 52 77 52 83 parsed_2mh5 2
25 lol 53 77 53 83 parsed_2mh5 2
stop_
save_