NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | item_count |
|
|
33688 |
1ip0   |
4990 | cing | 2-parsed | STAR | dihedral angle | 41 |
data_1ip0_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1ip0
_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_1ip0 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1ip0
_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 1ip0 "Master copy" parsed_1ip0
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1ip0
_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 1ip0.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1ip0 1
1 1ip0.mr . . XPLOR/CNS 2 distance "hydrogen bond" simple 36 parsed_1ip0 1
1 1ip0.mr . . XPLOR/CNS 3 distance NOE simple 241 parsed_1ip0 1
1 1ip0.mr . . XPLOR/CNS 4 distance NOE simple 123 parsed_1ip0 1
1 1ip0.mr . . XPLOR/CNS 5 distance NOE simple 22 parsed_1ip0 1
1 1ip0.mr . . XPLOR/CNS 6 distance NOE simple 75 parsed_1ip0 1
1 1ip0.mr . . n/a 7 comment "Not applicable" "Not applicable" 0 parsed_1ip0 1
1 1ip0.mr . . XPLOR/CNS 8 "dihedral angle" "Not applicable" "Not applicable" 41 parsed_1ip0 1
1 1ip0.mr . . "MR format" 9 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1ip0 1
stop_
save_
save_CNS/XPLOR_dihedral_8
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_1ip0
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 8
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 4 . C . 5 . N . 5 . CA . 5 . C parsed_1ip0 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 5 . C . 6 . N . 6 . CA . 6 . C parsed_1ip0 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 6 . C . 7 . N . 7 . CA . 7 . C parsed_1ip0 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 7 . C . 8 . N . 8 . CA . 8 . C parsed_1ip0 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 9 . C . 10 . N . 10 . CA . 10 . C parsed_1ip0 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 10 . C . 11 . N . 11 . CA . 11 . C parsed_1ip0 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 11 . C . 12 . N . 12 . CA . 12 . C parsed_1ip0 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 12 . C . 13 . N . 13 . CA . 13 . C parsed_1ip0 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 13 . C . 14 . N . 14 . CA . 14 . C parsed_1ip0 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 14 . C . 15 . N . 15 . CA . 15 . C parsed_1ip0 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 15 . C . 16 . N . 16 . CA . 16 . C parsed_1ip0 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 17 . C . 18 . N . 18 . CA . 18 . C parsed_1ip0 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 18 . C . 19 . N . 19 . CA . 19 . C parsed_1ip0 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 19 . C . 20 . N . 20 . CA . 20 . C parsed_1ip0 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 20 . C . 21 . N . 21 . CA . 21 . C parsed_1ip0 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 21 . C . 22 . N . 22 . CA . 22 . C parsed_1ip0 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 22 . C . 23 . N . 23 . CA . 23 . C parsed_1ip0 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 23 . C . 24 . N . 24 . CA . 24 . C parsed_1ip0 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 24 . C . 25 . N . 25 . CA . 25 . C parsed_1ip0 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 25 . C . 26 . N . 26 . CA . 26 . C parsed_1ip0 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 26 . C . 27 . N . 27 . CA . 27 . C parsed_1ip0 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 27 . C . 28 . N . 28 . CA . 28 . C parsed_1ip0 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 28 . C . 29 . N . 29 . CA . 29 . C parsed_1ip0 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 30 . C . 31 . N . 31 . CA . 31 . C parsed_1ip0 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 31 . C . 32 . N . 32 . CA . 32 . C parsed_1ip0 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 32 . C . 33 . N . 33 . CA . 33 . C parsed_1ip0 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 33 . C . 34 . N . 34 . CA . 34 . C parsed_1ip0 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 34 . C . 35 . N . 35 . CA . 35 . C parsed_1ip0 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 35 . C . 36 . N . 36 . CA . 36 . C parsed_1ip0 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 36 . C . 37 . N . 37 . CA . 37 . C parsed_1ip0 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 37 . C . 38 . N . 38 . CA . 38 . C parsed_1ip0 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 38 . C . 39 . N . 39 . CA . 39 . C parsed_1ip0 1
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 40 . C . 41 . N . 41 . CA . 41 . C parsed_1ip0 1
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 41 . C . 42 . N . 42 . CA . 42 . C parsed_1ip0 1
35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 43 . C . 44 . N . 44 . CA . 44 . C parsed_1ip0 1
36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 44 . C . 45 . N . 45 . CA . 45 . C parsed_1ip0 1
37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 45 . C . 46 . N . 46 . CA . 46 . C parsed_1ip0 1
38 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 46 . C . 47 . N . 47 . CA . 47 . C parsed_1ip0 1
39 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 47 . C . 48 . N . 48 . CA . 48 . C parsed_1ip0 1
40 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 48 . C . 49 . N . 49 . CA . 49 . C parsed_1ip0 1
41 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 49 . C . 50 . N . 50 . CA . 50 . C parsed_1ip0 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
;
! restraints 1 C (kcal/molrad), 2 angle, 3 angle range, 4 exponent
we define the dihedral restraints as follows
for CSI alpha
phi 1.0 -60.0 30.0 2
for 3J > 12.0 Hz
psi 1.0 -120.0 30.0 2
for CSI beta or 3J > 10.0 Hz
psi 1.0 -120.0 40.0 2
;
1 1 9 32 parsed_1ip0 1
stop_
save_
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