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 | item_count |
|
|
641353 |
6j3l   |
cing | 2-parsed | STAR | dihedral angle | 32 |
data_6j3l_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_6j3l
_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_6j3l 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_6j3l
_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 6j3l "Master copy" parsed_6j3l
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_6j3l
_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 6j3l.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_6j3l 1
1 6j3l.mr . . XPLOR/CNS 2 distance NOE ambi 1365 parsed_6j3l 1
1 6j3l.mr . . XPLOR/CNS 3 distance "hydrogen bond" simple 20 parsed_6j3l 1
1 6j3l.mr . . XPLOR/CNS 4 distance NOE ambi 305 parsed_6j3l 1
1 6j3l.mr . . XPLOR/CNS 5 "dihedral angle" "Not applicable" "Not applicable" 32 parsed_6j3l 1
1 6j3l.mr . . "MR format" 6 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_6j3l 1
stop_
save_
save_CNS/XPLOR_dihedral_5
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_6j3l
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 5
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -188.0 -71.6 . " A" 118 . c " A" 119 . n " A" 119 . ca " A" 119 . c parsed_6j3l 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 160.0 179.8 . " A" 119 . n " A" 119 . ca " A" 119 . c " A" 120 . n parsed_6j3l 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -84.4 -38.8 . " A" 123 . c " A" 124 . n " A" 124 . ca " A" 124 . c parsed_6j3l 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 91.0 205.8 . " A" 124 . n " A" 124 . ca " A" 124 . c " A" 125 . n parsed_6j3l 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -173.7 0.5 . " A" 127 . c " A" 128 . n " A" 128 . ca " A" 128 . c parsed_6j3l 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -72.7 45.9 . " A" 128 . n " A" 128 . ca " A" 128 . c " A" 129 . n parsed_6j3l 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -163.9 -12.7 . " A" 131 . c " A" 132 . n " A" 132 . ca " A" 132 . c parsed_6j3l 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -75.7 80.1 . " A" 132 . n " A" 132 . ca " A" 132 . c " A" 133 . n parsed_6j3l 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -86.2 -34.4 . " A" 135 . c " A" 136 . n " A" 136 . ca " A" 136 . c parsed_6j3l 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -69.6 3.4 . " A" 136 . n " A" 136 . ca " A" 136 . c " A" 137 . n parsed_6j3l 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -87.7 -38.1 . " A" 136 . c " A" 137 . n " A" 137 . ca " A" 137 . c parsed_6j3l 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -72.3 18.5 . " A" 137 . n " A" 137 . ca " A" 137 . c " A" 138 . n parsed_6j3l 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -123.9 -11.7 . " A" 137 . c " A" 138 . n " A" 138 . ca " A" 138 . c parsed_6j3l 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -105.1 56.3 . " A" 138 . n " A" 138 . ca " A" 138 . c " A" 139 . n parsed_6j3l 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -183.5 -66.5 . " A" 144 . c " A" 145 . n " A" 145 . ca " A" 145 . c parsed_6j3l 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 132.3 201.7 . " A" 145 . n " A" 145 . ca " A" 145 . c " A" 146 . n parsed_6j3l 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -187.8 -62.2 . " A" 145 . c " A" 146 . n " A" 146 . ca " A" 146 . c parsed_6j3l 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 134.7 189.5 . " A" 146 . n " A" 146 . ca " A" 146 . c " A" 147 . n parsed_6j3l 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -165.7 -72.1 . " A" 150 . c " A" 151 . n " A" 151 . ca " A" 151 . c parsed_6j3l 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.3 197.9 . " A" 151 . n " A" 151 . ca " A" 151 . c " A" 152 . n parsed_6j3l 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -108.3 -32.7 . " A" 154 . c " A" 155 . n " A" 155 . ca " A" 155 . c parsed_6j3l 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -99.0 38.0 . " A" 155 . n " A" 155 . ca " A" 155 . c " A" 156 . n parsed_6j3l 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -145.4 -45.2 . " A" 159 . c " A" 160 . n " A" 160 . ca " A" 160 . c parsed_6j3l 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.7 63.5 . " A" 160 . n " A" 160 . ca " A" 160 . c " A" 161 . n parsed_6j3l 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -123.2 -4.4 . " A" 171 . c " A" 172 . n " A" 172 . ca " A" 172 . c parsed_6j3l 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -116.2 51.6 . " A" 172 . n " A" 172 . ca " A" 172 . c " A" 173 . n parsed_6j3l 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -124.1 -11.5 . " A" 173 . c " A" 174 . n " A" 174 . ca " A" 174 . c parsed_6j3l 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -108.1 58.1 . " A" 174 . n " A" 174 . ca " A" 174 . c " A" 175 . n parsed_6j3l 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -123.9 -12.7 . " A" 174 . c " A" 175 . n " A" 175 . ca " A" 175 . c parsed_6j3l 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -105.8 56.4 . " A" 175 . n " A" 175 . ca " A" 175 . c " A" 176 . n parsed_6j3l 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -145.6 -58.4 . " A" 177 . c " A" 178 . n " A" 178 . ca " A" 178 . c parsed_6j3l 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -65.1 72.1 . " A" 178 . n " A" 178 . ca " A" 178 . c " A" 179 . n parsed_6j3l 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
;
!Restraint file created by talos2xplor.pl
!phi/psi angles predicted from TALOS using errfactor=3
! L 119 - Good: based on both ppm(TALOS) + Jhnha; errfactor=3
;
2 1 5 63 parsed_6j3l 1
2 "! P 124 - Good: based on both ppm(TALOS) + Jhnha; errfactor=3" 10 1 10 63 parsed_6j3l 1
3 "! T 128 - Good: based on both ppm(TALOS) + Jhnha; errfactor=3" 15 1 15 63 parsed_6j3l 1
4 "! P 132 - Good: based on both ppm(TALOS) + Jhnha; errfactor=3" 20 1 20 63 parsed_6j3l 1
5 "! S 136 - Good: based on both ppm(TALOS) + Jhnha; errfactor=3" 25 1 25 63 parsed_6j3l 1
6 "! F 137 - Good: based on both ppm(TALOS) + Jhnha; errfactor=3" 30 1 30 63 parsed_6j3l 1
7 "! F 138 - Good: based on both ppm(TALOS) + Jhnha; errfactor=3" 35 1 35 63 parsed_6j3l 1
8 "! T 145 - Good: based on both ppm(TALOS) + Jhnha; errfactor=3" 40 1 40 63 parsed_6j3l 1
9 "! K 146 - Good: based on both ppm(TALOS) + Jhnha; errfactor=3" 45 1 45 63 parsed_6j3l 1
10 "! T 151 - Good: based on both ppm(TALOS) + Jhnha; errfactor=3" 50 1 50 63 parsed_6j3l 1
11 "! I 155 - Good: based on both ppm(TALOS) + Jhnha; errfactor=3" 55 1 55 63 parsed_6j3l 1
12 "! I 160 - Good: based on both ppm(TALOS) + Jhnha; errfactor=3" 60 1 60 63 parsed_6j3l 1
13 "! A 172 - Good: based on both ppm(TALOS) + Jhnha; errfactor=3" 65 1 65 63 parsed_6j3l 1
14 "! L 174 - Good: based on both ppm(TALOS) + Jhnha; errfactor=3" 70 1 70 63 parsed_6j3l 1
15 "! L 175 - Good: based on both ppm(TALOS) + Jhnha; errfactor=3" 75 1 75 63 parsed_6j3l 1
16 "! L 178 - Good: based on both ppm(TALOS) + Jhnha; errfactor=3" 80 1 80 63 parsed_6j3l 1
stop_
loop_
_TA_constraint_parse_err.ID
_TA_constraint_parse_err.Content
_TA_constraint_parse_err.Begin_line
_TA_constraint_parse_err.Begin_column
_TA_constraint_parse_err.End_line
_TA_constraint_parse_err.End_column
_TA_constraint_parse_err.Entry_ID
_TA_constraint_parse_err.Torsion_angle_constraint_list_ID
1 "# Restraints file 4: talos.tbl" 1 1 1 30 parsed_6j3l 1
stop_
save_
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