NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | item_count |
|
|
39303 |
1sxe   |
5399 | cing | 2-parsed | STAR | dihedral angle | 8 |
data_1sxe_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1sxe
_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_1sxe 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1sxe
_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 1sxe "Master copy" parsed_1sxe
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1sxe
_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 1sxe.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1sxe 1
1 1sxe.mr . . XPLOR/CNS 2 "dihedral angle" "Not applicable" "Not applicable" 8 parsed_1sxe 1
1 1sxe.mr . . XPLOR/CNS 3 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_1sxe 1
1 1sxe.mr . . XPLOR/CNS 4 peak "Not applicable" "Not applicable" 0 parsed_1sxe 1
1 1sxe.mr . . XPLOR/CNS 5 distance "hydrogen bond" simple 0 parsed_1sxe 1
1 1sxe.mr . . XPLOR/CNS 6 distance NOE simple 0 parsed_1sxe 1
1 1sxe.mr . . XPLOR/CNS 7 peak "Not applicable" "Not applicable" 0 parsed_1sxe 1
1 1sxe.mr . . XPLOR/CNS 8 peak "Not applicable" "Not applicable" 0 parsed_1sxe 1
1 1sxe.mr . . "MR format" 9 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1sxe 1
stop_
save_
save_CNS/XPLOR_dihedral_2
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_1sxe
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.000 -30.000 . . 23 . N . 23 . CA . 23 . CB . 23 . CG1 parsed_1sxe 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.000 210.000 . . 35 . N . 35 . CA . 35 . CB . 35 . CG1 parsed_1sxe 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.000 210.000 . . 50 . N . 50 . CA . 50 . CB . 50 . CG1 parsed_1sxe 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.000 90.000 . . 28 . N . 28 . CA . 28 . CB . 28 . OG1 parsed_1sxe 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.000 90.000 . . 32 . N . 32 . CA . 32 . CB . 32 . OG1 parsed_1sxe 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.000 90.000 . . 68 . N . 68 . CA . 68 . CB . 68 . OG1 parsed_1sxe 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.000 -30.000 . . 59 . N . 59 . CA . 59 . CB . 59 . CG1 parsed_1sxe 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.000 -30.000 . . 83 . N . 83 . CA . 83 . CB . 83 . CG1 parsed_1sxe 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
;
chi1_dihedral from long range cg-n, cg-co
Valines -- Val21 has complete rotamer averaging, Val43 is between -60/180
;
1 2 2 75 parsed_1sxe 1
2 CHI1 4 82 4 87 parsed_1sxe 1
3 CHI1 6 82 6 87 parsed_1sxe 1
4
;
CHI1
Threonines -- Thr15,16,76 probably 60, Thr94 complete rotamer averaging
;
8 82 9 73 parsed_1sxe 1
5 CHI1 11 81 11 86 parsed_1sxe 1
6 CHI1 13 81 13 86 parsed_1sxe 1
7
;
CHI1
Isoleucines -- Ile22,53 rotamer averaging
;
15 81 16 43 parsed_1sxe 1
8 CHI1 18 82 18 87 parsed_1sxe 1
9 CHI1 20 82 21 2 parsed_1sxe 1
stop_
save_
Contact the webmaster for help, if required. Friday, May 10, 2024 9:28:07 PM GMT (wattos1)