NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | item_count |
|
|
600545 |
2nab   |
25934 | cing | 2-parsed | STAR | dihedral angle | 40 |
data_2nab_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2nab
_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_2nab 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2nab
_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 2nab "Master copy" parsed_2nab
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2nab
_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 2nab.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2nab 1
1 2nab.mr . . XPLOR/CNS 2 distance NOE ambi 569 parsed_2nab 1
1 2nab.mr . . XPLOR/CNS 3 "dihedral angle" "Not applicable" "Not applicable" 40 parsed_2nab 1
1 2nab.mr . . "MR format" 4 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2nab 1
stop_
save_
save_CNS/XPLOR_dihedral_3
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_2nab
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 3
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -110.99 -60.13 . . 11 . C . 12 . N . 12 . CA . 12 . C parsed_2nab 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -107.72 -74.38 . . 12 . C . 13 . N . 13 . CA . 13 . C parsed_2nab 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.42 -50.50 . . 13 . C . 14 . N . 14 . CA . 14 . C parsed_2nab 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -77.09 -54.75 . . 14 . C . 15 . N . 15 . CA . 15 . C parsed_2nab 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -89.78 -53.02 . . 15 . C . 16 . N . 16 . CA . 16 . C parsed_2nab 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -121.00 -71.92 . . 16 . C . 17 . N . 17 . CA . 17 . C parsed_2nab 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 72.66 104.16 . . 17 . C . 18 . N . 18 . CA . 18 . C parsed_2nab 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -87.27 -61.51 . . 18 . C . 19 . N . 19 . CA . 19 . C parsed_2nab 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -106.45 -82.83 . . 19 . C . 20 . N . 20 . CA . 20 . C parsed_2nab 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -113.76 -70.96 . . 20 . C . 21 . N . 21 . CA . 21 . C parsed_2nab 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -135.88 -82.94 . . 22 . C . 23 . N . 23 . CA . 23 . C parsed_2nab 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.99 -53.53 . . 23 . C . 24 . N . 24 . CA . 24 . C parsed_2nab 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -71.19 -55.51 . . 24 . C . 25 . N . 25 . CA . 25 . C parsed_2nab 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -74.92 -62.20 . . 25 . C . 26 . N . 26 . CA . 26 . C parsed_2nab 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -72.23 -59.83 . . 26 . C . 27 . N . 27 . CA . 27 . C parsed_2nab 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -69.76 -57.62 . . 27 . C . 28 . N . 28 . CA . 28 . C parsed_2nab 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -69.25 -60.39 . . 28 . C . 29 . N . 29 . CA . 29 . C parsed_2nab 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -71.78 -60.34 . . 29 . C . 30 . N . 30 . CA . 30 . C parsed_2nab 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -77.23 -62.11 . . 30 . C . 31 . N . 31 . CA . 31 . C parsed_2nab 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -83.95 -57.27 . . 31 . C . 32 . N . 32 . CA . 32 . C parsed_2nab 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 112.82 151.56 . . 12 . N . 12 . CA . 12 . C . 13 . N parsed_2nab 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 111.57 134.23 . . 13 . N . 13 . CA . 13 . C . 14 . N parsed_2nab 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 119.55 155.37 . . 14 . N . 14 . CA . 14 . C . 15 . N parsed_2nab 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -40.85 -8.57 . . 15 . N . 15 . CA . 15 . C . 16 . N parsed_2nab 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -41.62 0.34 . . 16 . N . 16 . CA . 16 . C . 17 . N parsed_2nab 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -19.38 5.22 . . 17 . N . 17 . CA . 17 . C . 18 . N parsed_2nab 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0.56 15.80 . . 18 . N . 18 . CA . 18 . C . 19 . N parsed_2nab 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 124.81 145.27 . . 19 . N . 19 . CA . 19 . C . 20 . N parsed_2nab 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 110.89 133.53 . . 20 . N . 20 . CA . 20 . C . 21 . N parsed_2nab 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 109.41 148.81 . . 21 . N . 21 . CA . 21 . C . 22 . N parsed_2nab 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 85.02 152.24 . . 23 . N . 23 . CA . 23 . C . 24 . N parsed_2nab 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -47.87 -25.65 . . 24 . N . 24 . CA . 24 . C . 25 . N parsed_2nab 1
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -49.06 -26.46 . . 25 . N . 25 . CA . 25 . C . 26 . N parsed_2nab 1
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -42.60 -29.54 . . 26 . N . 26 . CA . 26 . C . 27 . N parsed_2nab 1
35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -49.54 -39.64 . . 27 . N . 27 . CA . 27 . C . 28 . N parsed_2nab 1
36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -47.39 -33.45 . . 28 . N . 28 . CA . 28 . C . 29 . N parsed_2nab 1
37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -47.95 -31.99 . . 29 . N . 29 . CA . 29 . C . 30 . N parsed_2nab 1
38 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -49.88 -29.80 . . 30 . N . 30 . CA . 30 . C . 31 . N parsed_2nab 1
39 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -42.53 -25.85 . . 31 . N . 31 . CA . 31 . C . 32 . N parsed_2nab 1
40 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -41.17 -8.89 . . 32 . N . 32 . CA . 32 . C . 33 . N parsed_2nab 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
;
using 1.5 times the talos error!
12 Y TALOS PHI = -85.56 +/- 16.95
;
1 1 3 41 parsed_2nab 1
2 "13 V TALOS PHI = -91.05 +/- 11.11" 7 1 7 41 parsed_2nab 1
3 "14 C TALOS PHI = -65.46 +/- 9.97" 11 1 11 41 parsed_2nab 1
4 "15 P TALOS PHI = -65.92 +/- 7.45" 15 1 15 41 parsed_2nab 1
5 "16 N TALOS PHI = -71.40 +/- 12.26" 19 1 19 41 parsed_2nab 1
6 "17 C TALOS PHI = -96.46 +/- 16.36" 23 1 23 41 parsed_2nab 1
7 "18 G TALOS PHI = 88.41 +/- 10.50" 27 1 27 40 parsed_2nab 1
8 "19 K TALOS PHI = -74.39 +/- 8.59" 31 1 31 41 parsed_2nab 1
9 "20 I TALOS PHI = -94.64 +/- 7.87" 35 1 35 41 parsed_2nab 1
10 "21 F TALOS PHI = -92.36 +/- 14.27" 39 1 39 41 parsed_2nab 1
11 "23 W TALOS PHI = -109.41 +/- 17.65" 43 1 43 42 parsed_2nab 1
12 "24 R TALOS PHI = -62.26 +/- 5.82" 47 1 47 41 parsed_2nab 1
13 "25 V TALOS PHI = -63.35 +/- 5.23" 51 1 51 41 parsed_2nab 1
14 "26 N TALOS PHI = -68.56 +/- 4.24" 55 1 55 41 parsed_2nab 1
15 "27 F TALOS PHI = -66.03 +/- 4.13" 59 1 59 41 parsed_2nab 1
16 "28 I TALOS PHI = -63.69 +/- 4.05" 63 1 63 41 parsed_2nab 1
17 "29 R TALOS PHI = -64.82 +/- 2.95" 67 1 67 41 parsed_2nab 1
18 "30 H TALOS PHI = -66.06 +/- 3.82" 71 1 71 41 parsed_2nab 1
19 "31 L TALOS PHI = -69.67 +/- 5.04" 75 1 75 41 parsed_2nab 1
20 "32 R TALOS PHI = -70.61 +/- 8.89" 79 1 79 41 parsed_2nab 1
21
;
using 1.5 times the talos error!
12 Y TALOS PSI = 132.19 +/- 12.91
;
83 1 85 41 parsed_2nab 1
22 "13 V TALOS PSI = 122.90 +/- 7.55" 89 1 89 41 parsed_2nab 1
23 "14 C TALOS PSI = 137.46 +/- 11.94" 93 1 93 41 parsed_2nab 1
24 "15 P TALOS PSI = -24.71 +/- 10.76" 97 1 97 41 parsed_2nab 1
25 "16 N TALOS PSI = -20.64 +/- 13.99" 101 1 101 41 parsed_2nab 1
26 "17 C TALOS PSI = -7.08 +/- 8.20" 105 1 105 40 parsed_2nab 1
27 "18 G TALOS PSI = 8.18 +/- 5.08" 109 1 109 40 parsed_2nab 1
28 "19 K TALOS PSI = 135.04 +/- 6.82" 113 1 113 41 parsed_2nab 1
29 "20 I TALOS PSI = 122.21 +/- 7.54" 117 1 117 41 parsed_2nab 1
30 "21 F TALOS PSI = 129.11 +/- 13.13" 121 1 121 41 parsed_2nab 1
31 "23 W TALOS PSI = 118.63 +/- 22.41" 125 1 125 41 parsed_2nab 1
32 "24 R TALOS PSI = -36.76 +/- 7.40" 129 1 129 41 parsed_2nab 1
33 "25 V TALOS PSI = -37.76 +/- 7.53" 133 1 133 41 parsed_2nab 1
34 "26 N TALOS PSI = -36.07 +/- 4.35" 137 1 137 41 parsed_2nab 1
35 "27 F TALOS PSI = -44.59 +/- 3.30" 141 1 141 41 parsed_2nab 1
36 "28 I TALOS PSI = -40.42 +/- 4.65" 145 1 145 41 parsed_2nab 1
37 "29 R TALOS PSI = -39.97 +/- 5.32" 149 1 149 41 parsed_2nab 1
38 "30 H TALOS PSI = -39.84 +/- 6.70" 153 1 153 41 parsed_2nab 1
39 "31 L TALOS PSI = -34.19 +/- 5.56" 157 1 157 41 parsed_2nab 1
40 "32 R TALOS PSI = -25.03 +/- 10.76" 161 1 161 41 parsed_2nab 1
stop_
save_
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