NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | item_count |
|
|
637376 |
6a5i   |
cing | 2-parsed | STAR | dihedral angle | 54 |
data_6a5i_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_6a5i
_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_6a5i 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_6a5i
_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 6a5i "Master copy" parsed_6a5i
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_6a5i
_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 6a5i.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_6a5i 1
1 6a5i.mr . . XPLOR/CNS 2 "dihedral angle" "Not applicable" "Not applicable" 54 parsed_6a5i 1
1 6a5i.mr . . XPLOR/CNS 3 distance "hydrogen bond" simple 0 parsed_6a5i 1
1 6a5i.mr . . "MR format" 4 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_6a5i 1
stop_
save_
save_CNS/XPLOR_dihedral_2
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_6a5i
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 2
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80 -38 . . 4 . C . 5 . N . 5 . CA . 5 . C parsed_6a5i 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -89 -39 . . 5 . C . 6 . N . 6 . CA . 6 . C parsed_6a5i 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -134 -54 . . 6 . C . 7 . N . 7 . CA . 7 . C parsed_6a5i 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -152 -42 . . 8 . C . 9 . N . 9 . CA . 9 . C parsed_6a5i 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80 -52 . . 9 . C . 10 . N . 10 . CA . 10 . C parsed_6a5i 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -168 -48 . . 11 . C . 12 . N . 12 . CA . 12 . C parsed_6a5i 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -141 -41 . . 19 . C . 20 . N . 20 . CA . 20 . C parsed_6a5i 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -86 -56 . . 20 . C . 21 . N . 21 . CA . 21 . C parsed_6a5i 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -168 -68 . . 21 . C . 22 . N . 22 . CA . 22 . C parsed_6a5i 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -139 -69 . . 22 . C . 23 . N . 23 . CA . 23 . C parsed_6a5i 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -155 -95 . . 23 . C . 24 . N . 24 . CA . 24 . C parsed_6a5i 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -144 -64 . . 24 . C . 25 . N . 25 . CA . 25 . C parsed_6a5i 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -145 -51 . . 25 . C . 26 . N . 26 . CA . 26 . C parsed_6a5i 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -71 -45 . . 26 . C . 27 . N . 27 . CA . 27 . C parsed_6a5i 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -187 -107 . . 30 . C . 31 . N . 31 . CA . 31 . C parsed_6a5i 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -161 -81 . . 31 . C . 32 . N . 32 . CA . 32 . C parsed_6a5i 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160 -60 . . 32 . C . 33 . N . 33 . CA . 33 . C parsed_6a5i 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -168 -58 . . 33 . C . 34 . N . 34 . CA . 34 . C parsed_6a5i 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -154 -74 . . 34 . C . 35 . N . 35 . CA . 35 . C parsed_6a5i 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -182 -46 . . 35 . C . 36 . N . 36 . CA . 36 . C parsed_6a5i 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -148 -62 . . 36 . C . 37 . N . 37 . CA . 37 . C parsed_6a5i 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -83 -43 . . 50 . C . 51 . N . 51 . CA . 51 . C parsed_6a5i 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -76 -56 . . 51 . C . 52 . N . 52 . CA . 52 . C parsed_6a5i 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -115 -25 . . 52 . C . 53 . N . 53 . CA . 53 . C parsed_6a5i 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85 -35 . . 53 . C . 54 . N . 54 . CA . 54 . C parsed_6a5i 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -40 . . 54 . C . 55 . N . 55 . CA . 55 . C parsed_6a5i 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150 10 . . 55 . C . 56 . N . 56 . CA . 56 . C parsed_6a5i 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -61 -11 . . 5 . N . 5 . CA . 5 . C . 6 . N parsed_6a5i 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -61 -1 . . 6 . N . 6 . CA . 6 . C . 7 . N parsed_6a5i 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -47 43 . . 7 . N . 7 . CA . 7 . C . 8 . N parsed_6a5i 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 87 187 . . 9 . N . 9 . CA . 9 . C . 10 . N parsed_6a5i 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 117 177 . . 10 . N . 10 . CA . 10 . C . 11 . N parsed_6a5i 1
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 53 185 . . 12 . N . 12 . CA . 12 . C . 13 . N parsed_6a5i 1
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 100 158 . . 20 . N . 20 . CA . 20 . C . 21 . N parsed_6a5i 1
35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 113 193 . . 21 . N . 21 . CA . 21 . C . 22 . N parsed_6a5i 1
36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 97 187 . . 22 . N . 22 . CA . 22 . C . 23 . N parsed_6a5i 1
37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 99 159 . . 23 . N . 23 . CA . 23 . C . 24 . N parsed_6a5i 1
38 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 91 181 . . 24 . N . 24 . CA . 24 . C . 25 . N parsed_6a5i 1
39 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 89 159 . . 25 . N . 25 . CA . 25 . C . 26 . N parsed_6a5i 1
40 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 84 176 . . 26 . N . 26 . CA . 26 . C . 27 . N parsed_6a5i 1
41 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -51 -11 . . 27 . N . 27 . CA . 27 . C . 28 . N parsed_6a5i 1
42 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 75 205 . . 31 . N . 31 . CA . 31 . C . 32 . N parsed_6a5i 1
43 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 97 177 . . 32 . N . 32 . CA . 32 . C . 33 . N parsed_6a5i 1
44 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 97 187 . . 33 . N . 33 . CA . 33 . C . 34 . N parsed_6a5i 1
45 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 99 179 . . 34 . N . 34 . CA . 34 . C . 35 . N parsed_6a5i 1
46 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 89 169 . . 35 . N . 35 . CA . 35 . C . 36 . N parsed_6a5i 1
47 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 101 157 . . 36 . N . 36 . CA . 36 . C . 37 . N parsed_6a5i 1
48 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 76 186 . . 37 . N . 37 . CA . 37 . C . 38 . N parsed_6a5i 1
49 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -79 1 . . 51 . N . 51 . CA . 51 . C . 52 . N parsed_6a5i 1
50 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -60 -10 . . 52 . N . 52 . CA . 52 . C . 53 . N parsed_6a5i 1
51 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70 10 . . 53 . N . 53 . CA . 53 . C . 54 . N parsed_6a5i 1
52 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -67 -17 . . 54 . N . 54 . CA . 54 . C . 55 . N parsed_6a5i 1
53 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -64 -14 . . 55 . N . 55 . CA . 55 . C . 56 . N parsed_6a5i 1
54 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -95 25 . . 56 . N . 56 . CA . 56 . C . 57 . N parsed_6a5i 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
;
phi and psi dihedral restraint file generated by Talos2Aria.py
TALOS filename:
pred.tab
settings: min phiError=None, min psiError=None, errorFactor=2.0
Talos derived phi restraint:
;
2 1 10 31 parsed_6a5i 1
2 "Talos derived phi restraint:" 17 1 17 31 parsed_6a5i 1
3 "Talos derived phi restraint:" 24 1 24 31 parsed_6a5i 1
4 "Talos derived phi restraint:" 31 1 31 31 parsed_6a5i 1
5 "Talos derived phi restraint:" 38 1 38 31 parsed_6a5i 1
6 "Talos derived phi restraint:" 45 1 45 31 parsed_6a5i 1
7 "Talos derived phi restraint:" 52 1 52 31 parsed_6a5i 1
8 "Talos derived phi restraint:" 59 1 59 31 parsed_6a5i 1
9 "Talos derived phi restraint:" 66 1 66 31 parsed_6a5i 1
10 "Talos derived phi restraint:" 73 1 73 31 parsed_6a5i 1
11 "Talos derived phi restraint:" 80 1 80 31 parsed_6a5i 1
12 "Talos derived phi restraint:" 87 1 87 31 parsed_6a5i 1
13 "Talos derived phi restraint:" 94 1 94 31 parsed_6a5i 1
14 "Talos derived phi restraint:" 101 1 101 31 parsed_6a5i 1
15 "Talos derived phi restraint:" 108 1 108 31 parsed_6a5i 1
16 "Talos derived phi restraint:" 115 1 115 31 parsed_6a5i 1
17 "Talos derived phi restraint:" 122 1 122 31 parsed_6a5i 1
18 "Talos derived phi restraint:" 129 1 129 31 parsed_6a5i 1
19 "Talos derived phi restraint:" 136 1 136 31 parsed_6a5i 1
20 "Talos derived phi restraint:" 143 1 143 31 parsed_6a5i 1
21 "Talos derived phi restraint:" 150 1 150 31 parsed_6a5i 1
22 "Talos derived phi restraint:" 157 1 157 31 parsed_6a5i 1
23 "Talos derived phi restraint:" 164 1 164 31 parsed_6a5i 1
24 "Talos derived phi restraint:" 171 1 171 31 parsed_6a5i 1
25 "Talos derived phi restraint:" 178 1 178 31 parsed_6a5i 1
26 "Talos derived phi restraint:" 185 1 185 31 parsed_6a5i 1
27 "Talos derived phi restraint:" 192 1 192 31 parsed_6a5i 1
28 "Talos derived psi restraint:" 199 1 199 31 parsed_6a5i 1
29 "Talos derived psi restraint:" 206 1 206 31 parsed_6a5i 1
30 "Talos derived psi restraint:" 213 1 213 31 parsed_6a5i 1
31 "Talos derived psi restraint:" 220 1 220 31 parsed_6a5i 1
32 "Talos derived psi restraint:" 227 1 227 31 parsed_6a5i 1
33 "Talos derived psi restraint:" 234 1 234 31 parsed_6a5i 1
34 "Talos derived psi restraint:" 241 1 241 31 parsed_6a5i 1
35 "Talos derived psi restraint:" 248 1 248 31 parsed_6a5i 1
36 "Talos derived psi restraint:" 255 1 255 31 parsed_6a5i 1
37 "Talos derived psi restraint:" 262 1 262 31 parsed_6a5i 1
38 "Talos derived psi restraint:" 269 1 269 31 parsed_6a5i 1
39 "Talos derived psi restraint:" 276 1 276 31 parsed_6a5i 1
40 "Talos derived psi restraint:" 283 1 283 31 parsed_6a5i 1
41 "Talos derived psi restraint:" 290 1 290 31 parsed_6a5i 1
42 "Talos derived psi restraint:" 297 1 297 31 parsed_6a5i 1
43 "Talos derived psi restraint:" 304 1 304 31 parsed_6a5i 1
44 "Talos derived psi restraint:" 311 1 311 31 parsed_6a5i 1
45 "Talos derived psi restraint:" 318 1 318 31 parsed_6a5i 1
46 "Talos derived psi restraint:" 325 1 325 31 parsed_6a5i 1
47 "Talos derived psi restraint:" 332 1 332 31 parsed_6a5i 1
48 "Talos derived psi restraint:" 339 1 339 31 parsed_6a5i 1
49 "Talos derived psi restraint:" 346 1 346 31 parsed_6a5i 1
50 "Talos derived psi restraint:" 353 1 353 31 parsed_6a5i 1
51 "Talos derived psi restraint:" 360 1 360 31 parsed_6a5i 1
52 "Talos derived psi restraint:" 367 1 367 31 parsed_6a5i 1
53 "Talos derived psi restraint:" 374 1 374 31 parsed_6a5i 1
54 "Talos derived psi restraint:" 381 1 381 31 parsed_6a5i 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 1: PPTITalos.tbl" 1 1 1 34 parsed_6a5i 1
stop_
save_
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