NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
564797 |
2ma6   |
19329 | cing | 2-parsed | STAR | distance | general distance | simple |
data_2ma6_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2ma6
_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_2ma6 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2ma6
_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 2ma6 "Master copy" parsed_2ma6
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2ma6
_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 2ma6.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2ma6 1
1 2ma6.mr . . XPLOR/CNS 2 distance NOE simple 777 parsed_2ma6 1
1 2ma6.mr . . XPLOR/CNS 3 distance "hydrogen bond" simple 32 parsed_2ma6 1
1 2ma6.mr . . XPLOR/CNS 4 "dihedral angle" "Not applicable" "Not applicable" 52 parsed_2ma6 1
1 2ma6.mr . . XPLOR/CNS 5 distance "general distance" simple 0 parsed_2ma6 1
1 2ma6.mr . . "MR format" 6 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2ma6 1
stop_
save_
save_CNS/XPLOR_distance_constraints_5
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID parsed_2ma6
_Distance_constraint_list.ID 1
_Distance_constraint_list.Constraint_type "general distance"
_Distance_constraint_list.Constraint_file_ID 1
_Distance_constraint_list.Block_ID 5
_Distance_constraint_list.Details "Generated by Wattos"
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
;
# Zn upl restraints used in Cyana
# after CNS water refinement in fmcGui, these aren't used
#-----------------------------------------------------------------
# from ASDP TAF3 example
# limit restraints:
#-----------------------------------------------------------------
# ZN Ligands
#-----------------------------------------------------------------
11 CYSZ ZN 14 CYS- SG 2.40 10.00E+00
11 CYSZ ZN 31 CYS- SG 2.40 10.00E+00
11 CYSZ ZN 34 CYS- SG 2.40 10.00E+00
11 CYSZ ZN 14 CYS- CB 3.70 10.00E+00
11 CYSZ ZN 31 CYS- CB 3.70 10.00E+00
11 CYSZ ZN 34 CYS- CB 3.70 10.00E+00
#-----------------------------------------------------------------
# ZN Geometry
#-----------------------------------------------------------------
11 CYSZ SG 14 CYS- SG 3.95 10.00E+00
11 CYSZ SG 31 CYS- SG 3.95 10.00E+00
11 CYSZ SG 34 CYS- SG 3.95 10.00E+00
14 CYS- SG 34 CYS- SG 3.95 10.00E+00
14 CYS- SG 31 CYS- SG 3.95 10.00E+00
34 CYS- SG 31 CYS- SG 3.95 10.00E+00
#-----------------------------------------------------------------
#-----------------------------------------------------------------
# All from ASDP example
#Upper limit restraints:
#-----------------------------------------------------------------
# ZN Ligands
#-----------------------------------------------------------------
26 CYSZ ZN 28 HIS ND1 2.3 10.00E+00
26 CYSZ ZN 48 CYS- SG 2.4 10.00E+00
26 CYSZ ZN 45 CYS- SG 2.4 10.00E+00
26 CYSZ ZN 48 CYS- CB 3.7 10.00E+00
26 CYSZ ZN 45 CYS- CB 3.7 10.00E+00
#-----------------------------------------------------------------
# ZN Geometry
#-----------------------------------------------------------------
26 CYSZ SG 28 HIS ND1 3.95 10.00E+00
26 CYSZ SG 48 CYS- SG 3.95 10.00E+00
26 CYSZ SG 45 CYS- SG 3.95 10.00E+00
28 HIS ND1 45 CYS- SG 3.95 10.00E+00
28 HIS ND1 48 CYS- SG 3.95 10.00E+00
45 CYS- SG 48 CYS- SG 3.95 10.00E+00
#-----------------------------------------------------------------
# Zn lol restraints used in Cyana
# During CNS water refinement via fmcGui, these aren't used
#-----------------------------------------------------------------
# from ASDP TAF3 example
#Lower limit restraints:
#-----------------------------------------------------------------
# ZN Ligands
#-----------------------------------------------------------------
#AS 11 CYSZ ZN 14 CYS- SG 2.2 10.00E+00
11 CYSZ ZN 14 CYS- SG 2.25 10.00E+00
11 CYSZ ZN 31 CYS- SG 2.25 10.00E+00
11 CYSZ ZN 34 CYS- SG 2.25 10.00E+00
11 CYSZ ZN 14 CYS- CB 3.5 10.00E+00
11 CYSZ ZN 31 CYS- CB 3.5 10.00E+00
11 CYSZ ZN 34 CYS- CB 3.5 10.00E+00
#-----------------------------------------------------------------
# ZN Geometry
#-----------------------------------------------------------------
#AS 11 CYSZ SG 14 CYS- SG 3.55 10.00E+00
11 CYSZ SG 14 CYS- SG 3.7 10.00E+00
11 CYSZ SG 31 CYS- SG 3.7 10.00E+00
11 CYSZ SG 34 CYS- SG 3.7 10.00E+00
14 CYS- SG 34 CYS- SG 3.7 10.00E+00
14 CYS- SG 31 CYS- SG 3.7 10.00E+00
34 CYS- SG 31 CYS- SG 3.7 10.00E+00
#-----------------------------------------------------------------
#-----------------------------------------------------------------
#Upper limit restraints:
#-----------------------------------------------------------------
# ZN Ligands
#-----------------------------------------------------------------
#AS 26 CYSZ ZN 48 CYS- SG 2.20 10.00E+00
26 CYSZ ZN 28 HIS ND1 1.85 10.00E+00
26 CYSZ ZN 48 CYS- SG 2.2 10.00E+00
26 CYSZ ZN 45 CYS- SG 2.2 10.00E+00
26 CYSZ ZN 48 CYS- CB 3.5 10.00E+00
26 CYSZ ZN 45 CYS- CB 3.5 10.00E+00
#-----------------------------------------------------------------
# ZN Geometry
#-----------------------------------------------------------------
26 CYSZ SG 28 HIS ND1 3.55 10.00E+00
26 CYSZ SG 48 CYS- SG 3.7 10.00E+00
26 CYSZ SG 45 CYS- SG 3.7 10.00E+00
28 HIS ND1 45 CYS- SG 3.55 10.00E+00
28 HIS ND1 48 CYS- SG 3.55 10.00E+00
45 CYS- SG 48 CYS- SG 3.7 10.00E+00
#-----------------------------------------------------------------
;
1 1 111 66 parsed_2ma6 1
stop_
save_
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