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 |
|
|
607650 |
2n5o   |
25723 | cing | 2-parsed | STAR | distance | NOE | simple |
data_2n5o_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2n5o
_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_2n5o 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2n5o
_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 2n5o "Master copy" parsed_2n5o
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2n5o
_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 2n5o.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2n5o 1
1 2n5o.mr . . AMBER 2 distance NOE simple 0 parsed_2n5o 1
1 2n5o.mr . . AMBER 3 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_2n5o 1
1 2n5o.mr . . AMBER 4 distance NOE simple 0 parsed_2n5o 1
1 2n5o.mr . . XPLOR/CNS 5 distance NOE simple 0 parsed_2n5o 1
1 2n5o.mr . . XPLOR/CNS 6 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_2n5o 1
1 2n5o.mr . . AMBER 7 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_2n5o 1
1 2n5o.mr . . AMBER 8 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_2n5o 1
1 2n5o.mr . . unknown 9 unknown "Not applicable" "Not applicable" 0 parsed_2n5o 1
1 2n5o.mr . . "MR format" 10 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2n5o 1
stop_
save_
save_CNS/XPLOR_distance_constraints_5
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID parsed_2n5o
_Distance_constraint_list.ID 1
_Distance_constraint_list.Constraint_type NOE
_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
;
# Watson-Crick base pair restraints
# G-C base pairs: 3-16, 4-15, 6-13, 12-7, 10-9
&rst iat = 3, 16, iresid = 1, atnam(1)='O6',atnam(2)='N4',
r1 = 0, r2 = 2.81, r3 = 3.01, r4 = 3.51,
rk2 =25.00, rk3 =25.00, /
&rst iat = 3, 16, iresid = 1, atnam(1)='N1',atnam(2)='N3',
r1 = 0, r2 = 2.85, r3 = 3.05, r4 = 3.55,
rk2 =25.00, rk3 =25.00, /
&rst iat = 3, 16, iresid = 1, atnam(1)='N2',atnam(2)='O2',
r1 = 0, r2 = 2.76, r3 = 2.96, r4 = 3.46,
rk2 =25.00, rk3 =25.00, /
&rst iat = 4, 15, iresid = 1, atnam(1)='O6',atnam(2)='N4',
r1 = 0, r2 = 2.81, r3 = 3.01, r4 = 3.51,
rk2 =25.00, rk3 =25.00, /
&rst iat = 4, 15, iresid = 1, atnam(1)='N1',atnam(2)='N3',
r1 = 0, r2 = 2.85, r3 = 3.05, r4 = 3.55,
rk2 =25.00, rk3 =25.00, /
&rst iat = 4, 15, iresid = 1, atnam(1)='N2',atnam(2)='O2',
r1 = 0, r2 = 2.76, r3 = 2.96, r4 = 3.46,
rk2 =25.00, rk3 =25.00, /
&rst iat = 6, 13, iresid = 1, atnam(1)='O6',atnam(2)='N4',
r1 = 0, r2 = 2.81, r3 = 3.01, r4 = 3.51,
rk2 =25.00, rk3 =25.00, /
&rst iat = 6, 13, iresid = 1, atnam(1)='N1',atnam(2)='N3',
r1 = 0, r2 = 2.85, r3 = 3.05, r4 = 3.55,
rk2 =25.00, rk3 =25.00, /
&rst iat = 6, 13, iresid = 1, atnam(1)='N2',atnam(2)='O2',
r1 = 0, r2 = 2.76, r3 = 2.96, r4 = 3.46,
rk2 =25.00, rk3 =25.00, /
&rst iat = 12, 7, iresid = 1, atnam(1)='O6',atnam(2)='N4',
r1 = 0, r2 = 2.81, r3 = 3.01, r4 = 3.51,
rk2 =25.00, rk3 =25.00, /
&rst iat = 12, 7, iresid = 1, atnam(1)='N1',atnam(2)='N3',
r1 = 0, r2 = 2.85, r3 = 3.05, r4 = 3.55,
rk2 =25.00, rk3 =25.00, /
&rst iat = 12, 7, iresid = 1, atnam(1)='N2',atnam(2)='O2',
r1 = 0, r2 = 2.76, r3 = 2.96, r4 = 3.46,
rk2 =25.00, rk3 =25.00, /
&rst iat = 10, 9, iresid = 1, atnam(1)='O6',atnam(2)='N4',
r1 = 0, r2 = 2.81, r3 = 3.01, r4 = 3.51,
rk2 =25.00, rk3 =25.00, /
&rst iat = 10, 9, iresid = 1, atnam(1)='N1',atnam(2)='N3',
r1 = 0, r2 = 2.85, r3 = 3.05, r4 = 3.55,
rk2 =25.00, rk3 =25.00, /
&rst iat = 10, 9, iresid = 1, atnam(1)='N2',atnam(2)='O2',
r1 = 0, r2 = 2.76, r3 = 2.96, r4 = 3.46,
rk2 =25.00, rk3 =25.00, /
# A-T/U base pairs: 1-18, 17-2, 11-8
&rst iat = 1, 18, iresid = 1, atnam(1)='N1',atnam(2)='N3',
r1 = 0, r2 = 2.72, r3 = 2.92, r4 = 3.42,
rk2 =25.00, rk3 =25.00, /
&rst iat = 1, 18, iresid = 1, atnam(1)='N6',atnam(2)='O4',
r1 = 0, r2 = 2.85, r3 = 3.05, r4 = 3.55,
rk2 =25.00, rk3 =25.00, /
&rst iat = 17, 2, iresid = 1, atnam(1)='N1',atnam(2)='N3',
r1 = 0, r2 = 2.72, r3 = 2.92, r4 = 3.42,
rk2 =25.00, rk3 =25.00, /
&rst iat = 17, 2, iresid = 1, atnam(1)='N6',atnam(2)='O4',
r1 = 0, r2 = 2.85, r3 = 3.05, r4 = 3.55,
rk2 =25.00, rk3 =25.00, /
&rst iat = 11, 8, iresid = 1, atnam(1)='N1',atnam(2)='N3',
r1 = 0, r2 = 2.72, r3 = 2.92, r4 = 3.42,
rk2 =25.00, rk3 =25.00, /
&rst iat = 11, 8, iresid = 1, atnam(1)='N6',atnam(2)='O4',
r1 = 0, r2 = 2.85, r3 = 3.05, r4 = 3.55,
rk2 =25.00, rk3 =25.00, /
# G-C Base pair angle restraints
# 3-16, 4-15, 6-13, 12-7, 10-9
&rst iat = 3, 16, 16, iresid = 1, atnam(1)='O6',atnam(2)='H41',
atnam(3)='N4', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
rk2 =10.00, rk3 =10.00, /
&rst iat = 3, 3, 16, iresid = 1, atnam(1)='N2',atnam(2)='H21',
atnam(3)='O2', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
rk2 =10.00, rk3 =10.00, /
&rst iat = 3, 3, 16, iresid = 1, atnam(1)='N1',atnam(2)='H1',
atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
rk2 =10.00, rk3 =10.00, /
&rst iat = 4, 15, 15, iresid = 1, atnam(1)='O6',atnam(2)='H41',
atnam(3)='N4', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
rk2 =10.00, rk3 =10.00, /
&rst iat = 4, 4, 15, iresid = 1, atnam(1)='N2',atnam(2)='H21',
atnam(3)='O2', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
rk2 =10.00, rk3 =10.00, /
&rst iat = 4, 4, 15, iresid = 1, atnam(1)='N1',atnam(2)='H1',
atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
rk2 =10.00, rk3 =10.00, /
&rst iat = 6, 13, 13, iresid = 1, atnam(1)='O6',atnam(2)='H41',
atnam(3)='N4', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
rk2 =10.00, rk3 =10.00, /
&rst iat = 6, 6, 13, iresid = 1, atnam(1)='N2',atnam(2)='H21',
atnam(3)='O2', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
rk2 =10.00, rk3 =10.00, /
&rst iat = 6, 6, 13, iresid = 1, atnam(1)='N1',atnam(2)='H1',
atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
rk2 =10.00, rk3 =10.00, /
&rst iat = 12, 7, 7, iresid = 1, atnam(1)='O6',atnam(2)='H41',
atnam(3)='N4', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
rk2 =10.00, rk3 =10.00, /
&rst iat = 12, 12, 7, iresid = 1, atnam(1)='N2',atnam(2)='H21',
atnam(3)='O2', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
rk2 =10.00, rk3 =10.00, /
&rst iat = 12, 12, 7, iresid = 1, atnam(1)='N1',atnam(2)='H1',
atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
rk2 =10.00, rk3 =10.00, /
&rst iat = 10, 9, 9, iresid = 1, atnam(1)='O6',atnam(2)='H41',
atnam(3)='N4', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
rk2 =10.00, rk3 =10.00, /
&rst iat = 10, 10, 9, iresid = 1, atnam(1)='N2',atnam(2)='H21',
atnam(3)='O2', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
rk2 =10.00, rk3 =10.00, /
&rst iat = 10, 10, 9, iresid = 1, atnam(1)='N1',atnam(2)='H1',
atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
rk2 =10.00, rk3 =10.00, /
#A-T Base Pair angle restraints
# 1-18, 17-2, 11-8
&rst iat = 1, 18, 18, iresid = 1, atnam(1)='N1',atnam(2)='H3',
atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
rk2 =10.00, rk3 =10.00, /
&rst iat = 1, 1, 18, iresid = 1, atnam(1)='N6',atnam(2)='H61',
atnam(3)='O4', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
rk2 =10.00, rk3 =10.00, /
&rst iat = 17, 2, 2, iresid = 1, atnam(1)='N1',atnam(2)='H3',
atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
rk2 =10.00, rk3 =10.00, /
&rst iat = 17, 17, 2, iresid = 1, atnam(1)='N6',atnam(2)='H61',
atnam(3)='O4', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
rk2 =10.00, rk3 =10.00, /
&rst iat = 11, 8, 8, iresid = 1, atnam(1)='N1',atnam(2)='H3',
atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
rk2 =10.00, rk3 =10.00, /
&rst iat = 11, 11, 8, iresid = 1, atnam(1)='N6',atnam(2)='H61',
atnam(3)='O4', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
rk2 =10.00, rk3 =10.00, /
;
1 1 155 32 parsed_2n5o 1
stop_
save_
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