NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_dress | stage | program | type | item_count |
|
|
31401 |
1e8p   |
3322 | cing | dress | 2-parsed | STAR | dihedral angle | 26 |
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" 26 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_8
_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 8
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -210.0 -30.0 . . 3 . N . 3 . CA . 3 . CB . 3 . SG parsed_1e8p 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 4 . N . 4 . CA . 4 . CB . 4 . CG parsed_1e8p 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 6 . N . 6 . CA . 6 . CB . 6 . CG parsed_1e8p 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 8 . N . 8 . CA . 8 . CB . 8 . CG parsed_1e8p 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 10 . N . 10 . CA . 10 . CB . 10 . CG parsed_1e8p 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 11 . N . 11 . CA . 11 . CB . 11 . CG parsed_1e8p 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 12 . N . 12 . CA . 12 . CB . 12 . SG parsed_1e8p 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 13 . N . 13 . CA . 13 . CB . 13 . SG parsed_1e8p 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 15 . N . 15 . CA . 15 . CB . 15 . CG parsed_1e8p 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 19 . N . 19 . CA . 19 . CB . 19 . OG1 parsed_1e8p 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 21 . N . 21 . CA . 21 . CB . 21 . CG1 parsed_1e8p 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 22 . N . 22 . CA . 22 . CB . 22 . CG parsed_1e8p 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 23 . N . 23 . CA . 23 . CB . 23 . CG parsed_1e8p 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 24 . N . 24 . CA . 24 . CB . 24 . OG1 parsed_1e8p 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 25 . N . 25 . CA . 25 . CB . 25 . CG parsed_1e8p 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 27 . N . 27 . CA . 27 . CB . 27 . OG parsed_1e8p 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 29 . N . 29 . CA . 29 . CB . 29 . CG parsed_1e8p 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 30 . N . 30 . CA . 30 . CB . 30 . CG parsed_1e8p 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 32 . N . 32 . CA . 32 . CB . 32 . CG1 parsed_1e8p 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 36 . N . 36 . CA . 36 . CB . 36 . CG parsed_1e8p 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 37 . N . 37 . CA . 37 . CB . 37 . CG parsed_1e8p 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 38 . N . 38 . CA . 38 . CB . 38 . SG parsed_1e8p 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 40 . N . 40 . CA . 40 . CB . 40 . CG1 parsed_1e8p 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 41 . N . 41 . CA . 41 . CB . 41 . CG parsed_1e8p 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 42 . N . 42 . CA . 42 . CB . 42 . CG parsed_1e8p 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 44 . N . 44 . CA . 44 . CB . 44 . CG 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 C 3 , 9.7 (L) 6.0 (S): HNHB : nil nil
constrainted to g+ and t
contrainted to g+ on 08sep00 as per xplor cals so far,
hence stereoassingment done (hb = hb2, hb' = hb1)
;
1 1 5 2 parsed_1e8p 1
2
;
(CYS 3)
RESIDUE W 4 , 5.3 (S) 4.1 (S): HNHB: S L
constrained to g-, as noes also agree well
stereospecific assignment done (hb = hb1; hb'= hb2)
;
7 76 13 7 parsed_1e8p 1
3
;
(TRP 4)
RESIDUE Q 6, 7.7 (M) 6.5 (M) : HNHB: M L
constrained to g- ,
stereospecific assignment done (hb = hb1, hb' = hb2)
(introduced on 25aug00 - based on few initial struc. from xplor)
;
15 74 22 2 parsed_1e8p 1
4
;
(GLN 6)
RESIDUE Q 8, 8.0 (L) 4 (S) : HNHB: S L
constrained to g+ ,
stereospecific assignment done (hb = hb2, hb' = hb1)
;
24 74 30 2 parsed_1e8p 1
5
;
(GLN 8)
RESIDUE Y 10, ? ? : HNHB: S L
constrained to g-/g+ ,
constrained to g+ after xplor on 25aug00 also noe agree
sterospecific assignment done on 01sep00 (hb = hb2, hb' = hb1)
;
32 75 39 3 parsed_1e8p 1
6
;
(TYR 10)
RESIDUE N 11, L ? 5.3 (S?) : HNHB: S L
constrained to g-/g+, initially, now on 25aug00, to g+
so also stereo assignment on 25aug00 (hb = hb2, hb' = hb1)
;
41 77 47 2 parsed_1e8p 1
7
;
(ASN 11)
RESIDUE C 12 , (L) (S): HNHB : S L
constrainted to g+ (noes match well, so also initial XPLOR struc!)
stereospecific assigment done (hb = hb2, hb' = hb1)
;
49 77 55 2 parsed_1e8p 1
8
;
(CYS 12)
RESIDUE C 13 , 11.1 (L) 5.0 (S): HNHB : S L
constrainted to g+ (noes, sort of agree!!)
stereospecific assigment done (hb = hb2, hb' = hb1)
;
57 77 63 7 parsed_1e8p 1
9
;
(CYS 13)
RESIDUE N14, not contrained as hb+ are degenerate
RESIDUE N15, 8.6 (L ?) 7.2 (M ?) : HNHB: S L
constrained to g-/g+ ,
constrained to g+ as per xplor on 25aug00 and noes on 01sep00
stereoassignment done (hb = hb2, hb' = hb1)
;
65 77 75 2 parsed_1e8p 1
10
;
(ASN 15)
RESIDUE T 19, J (alfa-beta) = 7.8 (L ?)
constrained to -60 (it is t for Thr),
;
77 77 82 2 parsed_1e8p 1
11
;
(THR 19)
RESIDUE V 21, J (alfa-beta) = 9.0 (L)
constrained to t (180)
stereospecific assignment done (hgch3 = hg1, hg'ch3 = hg2)
;
84 78 90 2 parsed_1e8p 1
12
;
(VAL 21)
RESIDUE E 22, 11.4 (L) 3.8 (S) : HNHB: S L
constrained to g+ , noes also agree well
stereospecific assignment done (hb = hb2, hb' = hb1)
;
92 79 98 2 parsed_1e8p 1
13
;
(GLU 22)
RESIDUE Y 23, (7.2 L?) (5.6 S ?) : HNHB: (M /S?) (M/L?)
(Note: constrained to g+ / t,
removed for current calculation, reintroduced on 22aug00
further contrained to t on 25aug00
stereo assignment done on 25aug00 (hb = hb1, hb'= hb2)
;
100 77 108 2 parsed_1e8p 1
14
;
(TYR 23)
RESIDUE T 24, J (alfa-beta) = 8.0 (L ?)
constrained to -60 (it is t for Thr),
;
110 75 115 2 parsed_1e8p 1
15
;
(THR 24)
RESIDUE D 25, 3.9? (S?) (S?) not well defined : HNHB: S L
constrained to g-/g+ , (mostly g- as noes match??)
contrained to g+ on 12sep00, as per xplor cals. so far
stereo asignment done on 12sep00 (hb = hb2, hb' = hb1)
;
117 78 124 2 parsed_1e8p 1
16
;
(ASN 25)
RESIDUE S 27 , 5.5 (S?) 8.8 (L): HNHB : L S
constrained to g+, noes, sort of match!!
stereospecific assignment done (hb = hb1, hb = hb2)
;
126 77 132 2 parsed_1e8p 1
17
;
(SER 27)
RESIDUE Q 29 ( 3? S?) (12 ? L?) : HNHB : L S
constrained to g+ ,
stereospecific assignment done (hb = hb1, hb' = hb2)
;
134 77 140 2 parsed_1e8p 1
18
;
(GLN 29)
RESIDUE W 30 ,10.6 (L) 3.4 (S): HNHB: S L
constrained to g+, as noes also agree well
stereospecific assignment done (hb = hb2, hb' = hb1)
;
142 77 148 2 parsed_1e8p 1
19
;
(TRP 30)
RESIDUE V 32, J (alfa-beta) = 8.5 (L)
constrained to t (180)
stereospecific assignment done (hgch3 = hg2+, hg'ch3 = hg1)
;
150 77 156 2 parsed_1e8p 1
20
;
(VAL 32)
RESIDUE Q 36, ( 9 L??) (5 S??) HNHB : S L
constrained to g+ , (could be g- noes indicate ??)
stereospecific assignment done (hb = hb2, hb' = hb1, could be otherway if g-)
(REMOVED FOR CALCULATIONS on (22AUG00) (kept at g- for 25aug00!)
;
158 79 165 3 parsed_1e8p 1
21
;
(GLN 36)
RESIDUE W 37 ,10.8 (L) 4.4 (S): HNHB: S L
constrained to g+, may be t also,
stereospecific assignment done (hb = hb2, hb' = hb1, if t then reverse)
(REMOVED FOR CURRENT CALCULATIONS (19AUG00) (INCLUDED FOR 25AUG00)
;
167 76 174 47 parsed_1e8p 1
22
;
(TRP 37)
RESIDUE C 38 , 3.6 (S) 4.1 (S): HNHB : L S
constrainted to g- (noes match well)
stereospecific assignment done (hb = hb2, hb' = hb1)
;
176 77 182 2 parsed_1e8p 1
23
;
(CYS 38)
RESIDUE I 40, J (alfa-beta) = ~ 9 (L)
noes pattern agree with this configuration
i.e., Nh - hb (strong); ha - hb (weak), etc.,!!
hence assigned to -60 (t for ILE!)
;
184 76 191 3 parsed_1e8p 1
24
;
(ILE 40)
RESIDUE D 41, 4.8 (S) 11.1 (L) : HNHB: S S (not measured!)
constrained to t (180) ,
stereospecific assignment done (hb = hb2, hb' = hb1)
;
193 77 199 2 parsed_1e8p 1
25
;
(ASN 41)
RESIDUE Y 42, 10.5 (L) 4.2 (S) : HNHB: S L
constrained to g+
NO stereospecific assignment done (hb = hb2, hb' = hb1)
;
201 77 207 2 parsed_1e8p 1
26
;
(TYR 42)
RESIDUE Y 44, 10.9 (L) 5.8 (S) : HNHB: S S
constrained to t (180)
stereospecific assignment done (hb = hb1, hb' = hb2)
;
209 75 215 2 parsed_1e8p 1
27
;
(TYR 44)
;
217 75 221 2 parsed_1e8p 1
stop_
save_
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