NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_dress | stage | program | type | item_count |
|
|
31400 |
1e8p   |
3322 | cing | dress | 2-parsed | STAR | dihedral angle | 37 |
data_1e8p_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1e8p
_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_1e8p 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1e8p
_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 1e8p "Master copy" parsed_1e8p
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1e8p
_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 1e8p.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1e8p 1
1 1e8p.mr . . XPLOR/CNS 2 distance "hydrogen bond" ambi 4 parsed_1e8p 1
1 1e8p.mr . . XPLOR/CNS 3 distance NOE ambi 6 parsed_1e8p 1
1 1e8p.mr . . XPLOR/CNS 4 distance NOE simple 905 parsed_1e8p 1
1 1e8p.mr . . XPLOR/CNS 5 distance "hydrogen bond" simple 24 parsed_1e8p 1
1 1e8p.mr . . n/a 6 comment "Not applicable" "Not applicable" 0 parsed_1e8p 1
1 1e8p.mr . . XPLOR/CNS 7 "dihedral angle" "Not applicable" "Not applicable" 37 parsed_1e8p 1
1 1e8p.mr . . XPLOR/CNS 8 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_1e8p 1
1 1e8p.mr . . n/a 9 comment "Not applicable" "Not applicable" 0 parsed_1e8p 1
1 1e8p.mr . . "MR format" 10 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1e8p 1
stop_
save_
save_CNS/XPLOR_dihedral_7
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_1e8p
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 7
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 0.0 . . 1 . C . 2 . N . 2 . CA . 2 . C parsed_1e8p 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 -10.0 . . 2 . C . 3 . N . 3 . CA . 3 . C parsed_1e8p 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -20.0 . . 3 . C . 4 . N . 4 . CA . 4 . C parsed_1e8p 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -20.0 . . 4 . C . 5 . N . 5 . CA . 5 . C parsed_1e8p 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -20.0 . . 5 . C . 6 . N . 6 . CA . 6 . C parsed_1e8p 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 0.0 . . 6 . C . 7 . N . 7 . CA . 7 . C parsed_1e8p 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 7 . C . 8 . N . 8 . CA . 8 . C parsed_1e8p 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 9 . C . 10 . N . 10 . CA . 10 . C parsed_1e8p 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -60.0 . . 10 . C . 11 . N . 11 . CA . 11 . C parsed_1e8p 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 11 . C . 12 . N . 12 . CA . 12 . C parsed_1e8p 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -20.0 . . 12 . C . 13 . N . 13 . CA . 13 . C parsed_1e8p 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 0.0 . . 13 . C . 14 . N . 14 . CA . 14 . C parsed_1e8p 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20.0 90.0 . . 14 . C . 15 . N . 15 . CA . 15 . C parsed_1e8p 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 0.0 . . 16 . C . 17 . N . 17 . CA . 17 . C parsed_1e8p 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 17 . C . 18 . N . 18 . CA . 18 . C parsed_1e8p 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 0.0 . . 18 . C . 19 . N . 19 . CA . 19 . C parsed_1e8p 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -20.0 . . 19 . C . 20 . N . 20 . CA . 20 . C parsed_1e8p 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 0.0 . . 20 . C . 21 . N . 21 . CA . 21 . C parsed_1e8p 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 21 . C . 22 . N . 22 . CA . 22 . C parsed_1e8p 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 0.0 . . 22 . C . 23 . N . 23 . CA . 23 . C parsed_1e8p 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 23 . C . 24 . N . 24 . CA . 24 . C parsed_1e8p 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -60.0 . . 24 . C . 25 . N . 25 . CA . 25 . C parsed_1e8p 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -20.0 . . 25 . C . 26 . N . 26 . CA . 26 . C parsed_1e8p 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 0.0 . . 26 . C . 27 . N . 27 . CA . 27 . C parsed_1e8p 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 28 . C . 29 . N . 29 . CA . 29 . C parsed_1e8p 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 29 . C . 30 . N . 30 . CA . 30 . C parsed_1e8p 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 31 . C . 32 . N . 32 . CA . 32 . C parsed_1e8p 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 32 . C . 33 . N . 33 . CA . 33 . C parsed_1e8p 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20.0 90.0 . . 33 . C . 34 . N . 34 . CA . 34 . C parsed_1e8p 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 35 . C . 36 . N . 36 . CA . 36 . C parsed_1e8p 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 -10.0 . . 36 . C . 37 . N . 37 . CA . 37 . C parsed_1e8p 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 37 . C . 38 . N . 38 . CA . 38 . C parsed_1e8p 1
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 0.0 . . 39 . C . 40 . N . 40 . CA . 40 . C parsed_1e8p 1
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 40 . C . 41 . N . 41 . CA . 41 . C parsed_1e8p 1
35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 0.0 . . 41 . C . 42 . N . 42 . CA . 42 . C parsed_1e8p 1
36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -60.0 . . 42 . C . 43 . N . 43 . CA . 43 . C parsed_1e8p 1
37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 0.0 . . 43 . C . 44 . N . 44 . CA . 44 . C parsed_1e8p 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
;
RESIDUE S 2 (introduced today 08sep00)
constrained to -ve phi, as per xplor cals. so far
;
1 1 3 2 parsed_1e8p 1
2
;
RESIDUE C 3 , J= 4.96581
tolerance changed to 45 (previous 35) on 05sep00
;
6 1 9 8 parsed_1e8p 1
3 "RESIDUE W 4 , J= 2.6804" 12 1 14 2 parsed_1e8p 1
4 "RESIDUE A 5 , J= 5.35925" 17 1 19 2 parsed_1e8p 1
5 "RESIDUE Q 6 , J= 3.91803" 22 1 24 2 parsed_1e8p 1
6
;
RESIDUE S 7 (introduced today 08sep00)
constrained to -ve phi, as per xplor cals. so far
;
27 1 30 2 parsed_1e8p 1
7 "RESIDUE Q 8 , J= 9.322" 33 1 35 2 parsed_1e8p 1
8 "RESIDUE Y 10 , J= 9.54209" 38 1 40 2 parsed_1e8p 1
9 "RESIDUE N 11 , J= 7.61513" 43 1 45 2 parsed_1e8p 1
10 "RESIDUE C 12 , J= 8.7845" 48 1 50 2 parsed_1e8p 1
11 "RESIDUE C 13 , J= 4.33446" 53 1 55 2 parsed_1e8p 1
12
;
RESIDUE N 14 , J= 6.1173
residue 14 not included (averaging?)
constrained to -ve phi (on 12sep00), as per xplor cals. so far
;
58 1 63 2 parsed_1e8p 1
13
;
RESIDUE N 15 , J= 6.9443
residue 15 not included (averaging?) - till 25aug00
assigned +ve phi as indicated by majority of struc. on 25aug00
J towards 7 Hz & noe agree(14ha-15hn & 15hn-15ha - both strong)
;
66 1 72 2 parsed_1e8p 1
14
;
RESIDUE S 17 , J= 5.57861
residue 17 not included (averaging?)
constrained to -ve phi (on 12sep00), as per xplor cals. so far
;
75 1 80 3 parsed_1e8p 1
15
;
RESIDUE S 18 , J= 10.3593 (seems in helix-hence removed till 25aug00)
but introduced on 01sep00
;
83 1 86 3 parsed_1e8p 1
16
;
RESIDUE T 19 , J= 6.94893
residue 19 not included (averaging?)
contrained to -ve phi (on 12sep00), as per xplor cals. so far
;
89 1 94 2 parsed_1e8p 1
17 "RESIDUE K 20 , J= 4.83324" 97 1 99 2 parsed_1e8p 1
18
;
RESIDUE V 21 , J= 6.22465
residue 21 not included (averaging?)
constrained to -ve phi (on 12sep00), as per xplor cals. so far
;
102 1 107 2 parsed_1e8p 1
19 "RESIDUE E 22 , J= 8.98836" 110 1 112 2 parsed_1e8p 1
20
;
RESIDUE Y 23 , J= 6.22475
residue 23 not included (averaging?)
constrained to -ve phi (on 12sep00), as per xplor cals. so far
;
115 1 120 2 parsed_1e8p 1
21 "RESIDUE T 24 , J= 8.85288" 123 1 125 2 parsed_1e8p 1
22 "RESIDUE D 25 , J= 7.81125" 128 1 130 2 parsed_1e8p 1
23 "RESIDUE A 26 , J= 3.86797" 133 1 135 2 parsed_1e8p 1
24
;
RESIDUE S 27 , J= 7.22066
residue 27 not included (averaging?)
constrained to -ve phi (on 12sep00), as per xplor cals. so far
;
138 1 143 2 parsed_1e8p 1
25 "RESIDUE Q 29 , J= 8.33097" 146 1 148 2 parsed_1e8p 1
26 "RESIDUE W 30 , J= 9.63781" 151 1 153 2 parsed_1e8p 1
27 "RESIDUE V 32 , J= 8.89549" 156 1 158 2 parsed_1e8p 1
28 "RESIDUE Q 33 , J= 8.18264" 161 1 163 2 parsed_1e8p 1
29
;
RESIDUE N 34 , J= 9.09454
(wrong assignment in hsqc/hnha!!, hence constraint removed)
takes +ve phi, in all xplor calculations so far (type II' turn?)
hence constrained to +ve phi (type II'i+1) on 12sep00
;
166 1 171 2 parsed_1e8p 1
30 "RESIDUE Q 36 , J= 9.23638" 174 1 176 2 parsed_1e8p 1
31
;
RESIDUE W 37 , J= 5.02704 (seems to be in b-sheet, not necessary??)
(reintroduced on 22aug00), tolerance changed to 45 (previous 35)
;
179 1 182 3 parsed_1e8p 1
32 "RESIDUE C 38 , J= 8.15111" 185 1 187 2 parsed_1e8p 1
33
;
RESIDUE I 40 , J= 6.89371
residue 40 not included (averaging?)
constrained to -ve phi, as per xplor cals, so far
;
190 1 195 2 parsed_1e8p 1
34 "RESIDUE D 41 , J= 9.65791" 198 1 200 2 parsed_1e8p 1
35
;
RESIDUE Y 42 , J= 5.61247
residue 42 not included (averaging?)
contrained to -ve phi (on 12sep00), as per xplor cals. so far
;
203 1 208 2 parsed_1e8p 1
36 "RESIDUE S 43 , J= 7.96587" 211 1 213 2 parsed_1e8p 1
37
;
RESIDUE Y 44 , J= 6.18482
residue 44 not included (averaging?)
contrainted to -ve phi (on 12sep00), as per xplor cals. so far
;
216 1 221 2 parsed_1e8p 1
38
;
RESIDUE Q 46 , J= 6.83704
residue 46 not included (averaging?)
constraints from E-COSY and hnhb expts.
;
224 1 234 2 parsed_1e8p 1
stop_
save_
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