NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
29760 |
1bcb   |
cing | 2-parsed | STAR | distance | hydrogen bond | simple |
data_1bcb_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1bcb
_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_1bcb 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1bcb
_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 1bcb "Master copy" parsed_1bcb
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1bcb
_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 1bcb.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1bcb 1
1 1bcb.mr . . XPLOR/CNS 2 distance "hydrogen bond" simple 0 parsed_1bcb 1
1 1bcb.mr . . XPLOR/CNS 3 distance NOE simple 0 parsed_1bcb 1
1 1bcb.mr . . DISCOVER 4 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_1bcb 1
1 1bcb.mr . . "MR format" 5 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1bcb 1
stop_
save_
save_CNS/XPLOR_distance_constraints_2
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID parsed_1bcb
_Distance_constraint_list.ID 1
_Distance_constraint_list.Constraint_type "hydrogen bond"
_Distance_constraint_list.Constraint_file_ID 1
_Distance_constraint_list.Block_ID 2
_Distance_constraint_list.Details "Generated by Wattos"
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 "BIOSYM restraint 1" 2 1 2 20 parsed_1bcb 1
2 "WC H bonded atoms" 4 1 4 19 parsed_1bcb 1
3 ! 11 1 11 3 parsed_1bcb 1
4 "hoogsteen H bonded atoms" 24 1 25 26 parsed_1bcb 1
stop_
loop_
_Dist_constraint_parse_err.ID
_Dist_constraint_parse_err.Content
_Dist_constraint_parse_err.Begin_line
_Dist_constraint_parse_err.Begin_column
_Dist_constraint_parse_err.End_line
_Dist_constraint_parse_err.End_column
_Dist_constraint_parse_err.Entry_ID
_Dist_constraint_parse_err.Distance_constraint_list_ID
1
;
#distance
!WC H bonded atoms
1:A5'_1:N1 1:T3'_12:N3 2.720 2.920 25.00 25.00 1000.000
1:A5'_1:N6 1:T3'_12:O4 2.850 3.050 25.00 25.00 1000.000
!
1:G_2:N1 1:C_11:N3 2.850 3.050 25.00 25.00 1000.000
1:G_2:O6 1:C_11:N4 2.810 3.010 25.00 25.00 1000.000
1:G_2:N2 1:C_11:O2 2.760 2.960 25.00 25.00 1000.000
!!
1:A_3:N1 1:T_10:N3 2.720 2.920 25.00 25.00 1000.000
1:A_3:N6 1:T_10:O4 2.850 3.050 25.00 25.00 1000.000
!
1:A_4:N1 1:T_9:N3 2.720 2.920 25.00 25.00 1000.000
1:A_4:N6 1:T_9:O4 2.850 3.050 25.00 25.00 1000.000
!
1:G_5:N1 1:C_8:N3 2.850 3.050 25.00 25.00 1000.000
1:G_5:O6 1:C_8:N4 2.810 3.010 25.00 25.00 1000.000
1:G_5:N2 1:C_8:O2 2.760 2.960 25.00 25.00 1000.000
!
1:A3'_6:N1 1:T5'_7:N3 2.720 2.920 25.00 25.00 1000.000
1:A3'_6:N6 1:T5'_7:O4 2.850 3.050 25.00 25.00 1000.000
!
!hoogsteen H bonded atoms
1:T5'_13:N3 1:A5'_1:N7 2.700 3.000 25.00 25.00 1000.000
1:T5'_13:O4 1:A5'_1:N6 2.700 3.000 25.00 25.00 1000.000
!
1:C_14:N3 1:G_2:N7 2.700 3.000 25.00 25.00 1000.000
1:C_14:N4 1:G_2:O6 2.700 3.000 25.00 25.00 1000.000
!
1:T_15:N3 1:A_3:N7 2.700 3.000 25.00 25.00 1000.000
1:T_15:O4 1:A_3:N6 2.700 3.000 25.00 25.00 1000.000
!
1:T_16:N3 1:A_4:N7 2.700 3.000 25.00 25.00 1000.000
1:T_16:O4 1:A_4:N6 2.700 3.000 25.00 25.00 1000.000
!
1:C_17:N3 1:G_5:N7 2.700 3.000 25.00 25.00 1000.000
1:C_17:N4 1:G_5:O6 2.700 3.000 25.00 25.00 1000.000
!
1:T3'_18:N3 1:A3'_6:N7 2.700 3.000 25.00 25.00 1000.000
1:T3'_18:O4 1:A3'_6:N6 2.700 3.000 25.00 25.00 1000.000
;
3 1 42 72 parsed_1bcb 1
stop_
save_
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