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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