NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | item_count |
33421 | 1i98 | 5020 | cing | 2-parsed | STAR | entry | full | 78 |
data_1i98_MR_file_constraints save_Conversion_project _Study_list.Sf_category study_list _Study_list.Entry_ID parsed_1i98 _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_1i98 1 stop_ save_ save_entry_information _Entry.Sf_category entry_information _Entry.ID parsed_1i98 _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 1i98 "Master copy" parsed_1i98 stop_ save_ save_global_Org_file_characteristics _Constraint_stat_list.Sf_category constraint_statistics _Constraint_stat_list.Entry_ID parsed_1i98 _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 1i98.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1i98 1 1 1i98.mr . . XPLOR/CNS 2 distance "hydrogen bond" simple 2 parsed_1i98 1 1 1i98.mr . . XPLOR/CNS 3 distance NOE simple 66 parsed_1i98 1 1 1i98.mr . . XPLOR/CNS 4 "dihedral angle" "Not applicable" "Not applicable" 10 parsed_1i98 1 1 1i98.mr . . XPLOR/CNS 5 "chemical shift" "Not applicable" "Not applicable" 0 parsed_1i98 1 1 1i98.mr . . XPLOR/CNS 6 "chemical shift" "Not applicable" "Not applicable" 0 parsed_1i98 1 1 1i98.mr . . XPLOR/CNS 7 "coupling constant" "Not applicable" "Not applicable" 0 parsed_1i98 1 1 1i98.mr . . "MR format" 8 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1i98 1 stop_ save_ save_MR_file_comment_1 _Org_constr_file_comment.Sf_category org_constr_file_comment _Org_constr_file_comment.Entry_ID parsed_1i98 _Org_constr_file_comment.ID 1 _Org_constr_file_comment.Constraint_file_ID 1 _Org_constr_file_comment.Block_ID 1 _Org_constr_file_comment.Details "Generated by Wattos" _Org_constr_file_comment.Comment ; *HEADER CELL ADHESION 18-MAR-01 1I98 *TITLE NMR ENSEMBLE OF ION-SELECTIVE LIGAND D18 FOR PLATELET *TITLE 2 INTEGRIN ALPHAIIB-BETA3 *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: ION-SELECTIVE LIGAND D18; *COMPND 3 CHAIN: A; *COMPND 4 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES; *SOURCE 3 OTHER_DETAILS: THE PEPTIDE WAS CHEMICALLY SYNTHESIZED: *SOURCE 4 COMMERCIAL SOLID PHASE WITH CYCLIZATION WITH SELECTIVE *SOURCE 5 DISULPHIDE OXIDATION. *KEYWDS INTEGRIN, RGD *EXPDTA NMR, 15 STRUCTURES *AUTHOR J.W.SMITH, H.LE CALVEZ, L.PARRA-GESSERT, N.E.PREECE, X.JIA, *AUTHOR 2 N.ASSA-MUNT *REVDAT 1 10-JUL-02 1I98 0 ; save_ save_CNS/XPLOR_distance_constraints_2 _Distance_constraint_list.Sf_category distance_constraints _Distance_constraint_list.Entry_ID parsed_1i98 _Distance_constraint_list.ID 1 _Distance_constraint_list.Constraint_type "hydrogen bond" _Distance_constraint_list.Constraint_file_ID 1 _Distance_constraint_list.Block_ID 2 _Distance_constraint_list.Details "Generated by Wattos" loop_ _Dist_constraint_tree.Constraint_ID _Dist_constraint_tree.Node_ID _Dist_constraint_tree.Down_node_ID _Dist_constraint_tree.Right_node_ID _Dist_constraint_tree.Logic_operation _Dist_constraint_tree.Entry_ID _Dist_constraint_tree.Distance_constraint_list_ID 1 1 . . . parsed_1i98 1 2 1 . . . parsed_1i98 1 stop_ loop_ _Dist_constraint.Tree_node_member_constraint_ID _Dist_constraint.Tree_node_member_node_ID _Dist_constraint.Constraint_tree_node_member_ID _Dist_constraint.Assembly_atom_ID _Dist_constraint.Entity_assembly_ID _Dist_constraint.Entity_ID _Dist_constraint.Comp_index_ID _Dist_constraint.Seq_ID _Dist_constraint.Comp_ID _Dist_constraint.Atom_ID _Dist_constraint.Resonance_ID _Dist_constraint.Auth_asym_ID _Dist_constraint.Auth_seq_ID _Dist_constraint.Auth_comp_ID _Dist_constraint.Auth_atom_ID _Dist_constraint.Entry_ID _Dist_constraint.Distance_constraint_list_ID 1 1 1 . . . . . . . . . 8 . HN parsed_1i98 1 1 1 2 . . . . . . . . . 5 . O parsed_1i98 1 2 1 1 . . . . . . . . . 8 . N parsed_1i98 1 2 1 2 . . . . . . . . . 5 . O parsed_1i98 1 stop_ loop_ _Dist_constraint_value.Constraint_ID _Dist_constraint_value.Tree_node_ID _Dist_constraint_value.Source_experiment_ID _Dist_constraint_value.Spectral_peak_ID _Dist_constraint_value.Intensity_val _Dist_constraint_value.Intensity_lower_val_err _Dist_constraint_value.Intensity_upper_val_err _Dist_constraint_value.Distance_val _Dist_constraint_value.Distance_lower_bound_val _Dist_constraint_value.Distance_upper_bound_val _Dist_constraint_value.Entry_ID _Dist_constraint_value.Distance_constraint_list_ID 1 1 . . . . . 2.30 1.50 2.30 parsed_1i98 1 2 1 . . . . . 3.30 2.50 3.30 parsed_1i98 1 stop_ loop_ _Dist_constraint_comment_org.ID _Dist_constraint_comment_org.Comment_text _Dist_constraint_comment_org.Comment_begin_line _Dist_constraint_comment_org.Comment_begin_column _Dist_constraint_comment_org.Comment_end_line _Dist_constraint_comment_org.Comment_end_column _Dist_constraint_comment_org.Entry_ID _Dist_constraint_comment_org.Distance_constraint_list_ID 1 ; D18 at 5 deg/H2O NOEs inters ; 2 1 5 2 parsed_1i98 1 2 hbond 6 67 6 74 parsed_1i98 1 3 hbond 7 67 7 75 parsed_1i98 1 stop_ save_ save_CNS/XPLOR_distance_constraints_3 _Distance_constraint_list.Sf_category distance_constraints _Distance_constraint_list.Entry_ID parsed_1i98 _Distance_constraint_list.ID 2 _Distance_constraint_list.Constraint_type NOE _Distance_constraint_list.Constraint_file_ID 1 _Distance_constraint_list.Block_ID 3 _Distance_constraint_list.Details "Generated by Wattos" loop_ _Dist_constraint_tree.Constraint_ID _Dist_constraint_tree.Node_ID _Dist_constraint_tree.Down_node_ID _Dist_constraint_tree.Right_node_ID _Dist_constraint_tree.Logic_operation _Dist_constraint_tree.Entry_ID _Dist_constraint_tree.Distance_constraint_list_ID 1 1 . . . parsed_1i98 2 2 1 . . . parsed_1i98 2 3 1 . . . parsed_1i98 2 4 1 . . . parsed_1i98 2 5 1 . . . parsed_1i98 2 6 1 . . . parsed_1i98 2 7 1 . . . parsed_1i98 2 8 1 . . . parsed_1i98 2 9 1 . . . parsed_1i98 2 10 1 . . . parsed_1i98 2 11 1 . . . parsed_1i98 2 12 1 . . . parsed_1i98 2 13 1 . . . parsed_1i98 2 14 1 . . . parsed_1i98 2 15 1 . . . parsed_1i98 2 16 1 . . . parsed_1i98 2 17 1 . . . parsed_1i98 2 18 1 . . . parsed_1i98 2 19 1 . . . parsed_1i98 2 20 1 . . . parsed_1i98 2 21 1 . . . parsed_1i98 2 22 1 . . . parsed_1i98 2 23 1 . . . parsed_1i98 2 24 1 . . . parsed_1i98 2 25 1 . . . parsed_1i98 2 26 1 . . . parsed_1i98 2 27 1 . . . parsed_1i98 2 28 1 . . . parsed_1i98 2 29 1 . . . parsed_1i98 2 30 1 . . . parsed_1i98 2 31 1 . . . parsed_1i98 2 32 1 . . . parsed_1i98 2 33 1 . . . parsed_1i98 2 34 1 . . . parsed_1i98 2 35 1 . . . parsed_1i98 2 36 1 . . . parsed_1i98 2 37 1 . . . parsed_1i98 2 38 1 . . . parsed_1i98 2 39 1 . . . parsed_1i98 2 40 1 . . . parsed_1i98 2 41 1 . . . parsed_1i98 2 42 1 . . . parsed_1i98 2 43 1 . . . parsed_1i98 2 44 1 . . . parsed_1i98 2 45 1 . . . parsed_1i98 2 46 1 . . . parsed_1i98 2 47 1 . . . parsed_1i98 2 48 1 . . . parsed_1i98 2 49 1 . . . parsed_1i98 2 50 1 . . . parsed_1i98 2 51 1 . . . parsed_1i98 2 52 1 . . . parsed_1i98 2 53 1 . . . parsed_1i98 2 54 1 . . . parsed_1i98 2 55 1 . . . parsed_1i98 2 56 1 . . . parsed_1i98 2 57 1 . . . parsed_1i98 2 58 1 . . . parsed_1i98 2 59 1 . . . parsed_1i98 2 60 1 . . . parsed_1i98 2 61 1 . . . parsed_1i98 2 62 1 . . . parsed_1i98 2 63 1 . . . parsed_1i98 2 64 1 . . . parsed_1i98 2 65 1 . . . parsed_1i98 2 66 1 . . . parsed_1i98 2 stop_ loop_ _Dist_constraint.Tree_node_member_constraint_ID _Dist_constraint.Tree_node_member_node_ID _Dist_constraint.Constraint_tree_node_member_ID _Dist_constraint.Assembly_atom_ID _Dist_constraint.Entity_assembly_ID _Dist_constraint.Entity_ID _Dist_constraint.Comp_index_ID _Dist_constraint.Seq_ID _Dist_constraint.Comp_ID _Dist_constraint.Atom_ID _Dist_constraint.Resonance_ID _Dist_constraint.Auth_asym_ID _Dist_constraint.Auth_seq_ID _Dist_constraint.Auth_comp_ID _Dist_constraint.Auth_atom_ID _Dist_constraint.Entry_ID _Dist_constraint.Distance_constraint_list_ID 1 1 1 . . . . . . . . . 1 . HA* parsed_1i98 2 1 1 2 . . . . . . . . . 2 . HN parsed_1i98 2 2 1 1 . . . . . . . . . 1 . HA* parsed_1i98 2 2 1 2 . . . . . . . . . 12 . HN parsed_1i98 2 3 1 1 . . . . . . . . . 1 . HA* parsed_1i98 2 3 1 2 . . . . . . . . . 3 . HN parsed_1i98 2 4 1 1 . . . . . . . . . 3 . HN parsed_1i98 2 4 1 2 . . . . . . . . . 2 . HB* parsed_1i98 2 5 1 1 . . . . . . . . . 3 . HN parsed_1i98 2 5 1 2 . . . . . . . . . 2 . HA parsed_1i98 2 6 1 1 . . . . . . . . . 3 . HN parsed_1i98 2 6 1 2 . . . . . . . . . 4 . HN parsed_1i98 2 7 1 1 . . . . . . . . . 3 . HN parsed_1i98 2 7 1 2 . . . . . . . . . 5 . HN parsed_1i98 2 8 1 1 . . . . . . . . . 3 . HN parsed_1i98 2 8 1 2 . . . . . . . . . 5 . HB* parsed_1i98 2 9 1 1 . . . . . . . . . 4 . HN parsed_1i98 2 9 1 2 . . . . . . . . . 5 . HD2* parsed_1i98 2 10 1 1 . . . . . . . . . 4 . HN parsed_1i98 2 10 1 2 . . . . . . . . . 5 . HN parsed_1i98 2 11 1 1 . . . . . . . . . 5 . HD1* parsed_1i98 2 11 1 2 . . . . . . . . . 9 . HZ2 parsed_1i98 2 12 1 1 . . . . . . . . . 5 . HN parsed_1i98 2 12 1 2 . . . . . . . . . 6 . HN parsed_1i98 2 13 1 1 . . . . . . . . . 5 . HN parsed_1i98 2 13 1 2 . . . . . . . . . 4 . HA parsed_1i98 2 14 1 1 . . . . . . . . . 5 . HN parsed_1i98 2 14 1 2 . . . . . . . . . 4 . HB* parsed_1i98 2 15 1 1 . . . . . . . . . 5 . HN parsed_1i98 2 15 1 2 . . . . . . . . . 4 . HD1 parsed_1i98 2 16 1 1 . . . . . . . . . 5 . HN parsed_1i98 2 16 1 2 . . . . . . . . . 4 . HZ2 parsed_1i98 2 17 1 1 . . . . . . . . . 5 . HN parsed_1i98 2 17 1 2 . . . . . . . . . 9 . HD1 parsed_1i98 2 18 1 1 . . . . . . . . . 5 . HN parsed_1i98 2 18 1 2 . . . . . . . . . 6 . HN parsed_1i98 2 19 1 1 . . . . . . . . . 5 . HN parsed_1i98 2 19 1 2 . . . . . . . . . 4 . HA parsed_1i98 2 20 1 1 . . . . . . . . . 5 . HN parsed_1i98 2 20 1 2 . . . . . . . . . 4 . HB* parsed_1i98 2 21 1 1 . . . . . . . . . 5 . HN parsed_1i98 2 21 1 2 . . . . . . . . . 4 . HD1 parsed_1i98 2 22 1 1 . . . . . . . . . 5 . HN parsed_1i98 2 22 1 2 . . . . . . . . . 4 . HZ2 parsed_1i98 2 23 1 1 . . . . . . . . . 5 . HN parsed_1i98 2 23 1 2 . . . . . . . . . 8 . HB* parsed_1i98 2 24 1 1 . . . . . . . . . 5 . HN parsed_1i98 2 24 1 2 . . . . . . . . . 9 . HZ2 parsed_1i98 2 25 1 1 . . . . . . . . . 6 . HN parsed_1i98 2 25 1 2 . . . . . . . . . 3 . HA parsed_1i98 2 26 1 1 . . . . . . . . . 6 . HN parsed_1i98 2 26 1 2 . . . . . . . . . 5 . HA parsed_1i98 2 27 1 1 . . . . . . . . . 7 . HN parsed_1i98 2 27 1 2 . . . . . . . . . 6 . HA parsed_1i98 2 28 1 1 . . . . . . . . . 8 . HA parsed_1i98 2 28 1 2 . . . . . . . . . 9 . HD1 parsed_1i98 2 29 1 1 . . . . . . . . . 8 . HN parsed_1i98 2 29 1 2 . . . . . . . . . 7 . HA* parsed_1i98 2 30 1 1 . . . . . . . . . 8 . HN parsed_1i98 2 30 1 2 . . . . . . . . . 7 . HA* parsed_1i98 2 31 1 1 . . . . . . . . . 8 . HN parsed_1i98 2 31 1 2 . . . . . . . . . 7 . HN parsed_1i98 2 32 1 1 . . . . . . . . . 8 . HN parsed_1i98 2 32 1 2 . . . . . . . . . 9 . HN parsed_1i98 2 33 1 1 . . . . . . . . . 9 . HN parsed_1i98 2 33 1 2 . . . . . . . . . 8 . HB* parsed_1i98 2 34 1 1 . . . . . . . . . 9 . HZ2 parsed_1i98 2 34 1 2 . . . . . . . . . 7 . HA* parsed_1i98 2 35 1 1 . . . . . . . . . 10 . HN parsed_1i98 2 35 1 2 . . . . . . . . . 11 . HB* parsed_1i98 2 36 1 1 . . . . . . . . . 10 . HN parsed_1i98 2 36 1 2 . . . . . . . . . 11 . HB* parsed_1i98 2 37 1 1 . . . . . . . . . 10 . HN parsed_1i98 2 37 1 2 . . . . . . . . . 11 . HG* parsed_1i98 2 38 1 1 . . . . . . . . . 2 . HN parsed_1i98 2 38 1 2 . . . . . . . . . 2 . HA parsed_1i98 2 39 1 1 . . . . . . . . . 2 . HN parsed_1i98 2 39 1 2 . . . . . . . . . 2 . HB* parsed_1i98 2 40 1 1 . . . . . . . . . 3 . HN parsed_1i98 2 40 1 2 . . . . . . . . . 3 . HA parsed_1i98 2 41 1 1 . . . . . . . . . 3 . HN parsed_1i98 2 41 1 2 . . . . . . . . . 3 . HB* parsed_1i98 2 42 1 1 . . . . . . . . . 3 . HN parsed_1i98 2 42 1 2 . . . . . . . . . 3 . HD* parsed_1i98 2 43 1 1 . . . . . . . . . 3 . HN parsed_1i98 2 43 1 2 . . . . . . . . . 3 . HG* parsed_1i98 2 44 1 1 . . . . . . . . . 4 . HD1 parsed_1i98 2 44 1 2 . . . . . . . . . 4 . HA parsed_1i98 2 45 1 1 . . . . . . . . . 4 . HD1 parsed_1i98 2 45 1 2 . . . . . . . . . 4 . HB* parsed_1i98 2 46 1 1 . . . . . . . . . 4 . HZ2 parsed_1i98 2 46 1 2 . . . . . . . . . 4 . HB* parsed_1i98 2 47 1 1 . . . . . . . . . 4 . HZ2 parsed_1i98 2 47 1 2 . . . . . . . . . 4 . HB* parsed_1i98 2 48 1 1 . . . . . . . . . 5 . HN parsed_1i98 2 48 1 2 . . . . . . . . . 5 . HA parsed_1i98 2 49 1 1 . . . . . . . . . 5 . HN parsed_1i98 2 49 1 2 . . . . . . . . . 5 . HB* parsed_1i98 2 50 1 1 . . . . . . . . . 5 . HN parsed_1i98 2 50 1 2 . . . . . . . . . 5 . HD1* parsed_1i98 2 51 1 1 . . . . . . . . . 5 . HN parsed_1i98 2 51 1 2 . . . . . . . . . 5 . HA parsed_1i98 2 52 1 1 . . . . . . . . . 5 . HN parsed_1i98 2 52 1 2 . . . . . . . . . 5 . HB* parsed_1i98 2 53 1 1 . . . . . . . . . 5 . HN parsed_1i98 2 53 1 2 . . . . . . . . . 5 . HD1* parsed_1i98 2 54 1 1 . . . . . . . . . 6 . HN parsed_1i98 2 54 1 2 . . . . . . . . . 6 . HA parsed_1i98 2 55 1 1 . . . . . . . . . 6 . HN parsed_1i98 2 55 1 2 . . . . . . . . . 6 . HB* parsed_1i98 2 56 1 1 . . . . . . . . . 6 . HN parsed_1i98 2 56 1 2 . . . . . . . . . 6 . HB* parsed_1i98 2 57 1 1 . . . . . . . . . 6 . HN parsed_1i98 2 57 1 2 . . . . . . . . . 6 . HG* parsed_1i98 2 58 1 1 . . . . . . . . . 7 . HN parsed_1i98 2 58 1 2 . . . . . . . . . 7 . HA* parsed_1i98 2 59 1 1 . . . . . . . . . 7 . HN parsed_1i98 2 59 1 2 . . . . . . . . . 7 . HA* parsed_1i98 2 60 1 1 . . . . . . . . . 8 . HN parsed_1i98 2 60 1 2 . . . . . . . . . 8 . HB* parsed_1i98 2 61 1 1 . . . . . . . . . 9 . HD1 parsed_1i98 2 61 1 2 . . . . . . . . . 9 . HA parsed_1i98 2 62 1 1 . . . . . . . . . 9 . HD1 parsed_1i98 2 62 1 2 . . . . . . . . . 9 . HB* parsed_1i98 2 63 1 1 . . . . . . . . . 10 . HN parsed_1i98 2 63 1 2 . . . . . . . . . 10 . HG2 parsed_1i98 2 64 1 1 . . . . . . . . . 11 . HE21 parsed_1i98 2 64 1 2 . . . . . . . . . 11 . HE22 parsed_1i98 2 65 1 1 . . . . . . . . . 11 . HE21 parsed_1i98 2 65 1 2 . . . . . . . . . 11 . HG* parsed_1i98 2 66 1 1 . . . . . . . . . 11 . HN parsed_1i98 2 66 1 2 . . . . . . . . . 11 . HA parsed_1i98 2 stop_ loop_ _Dist_constraint_value.Constraint_ID _Dist_constraint_value.Tree_node_ID _Dist_constraint_value.Source_experiment_ID _Dist_constraint_value.Spectral_peak_ID _Dist_constraint_value.Intensity_val _Dist_constraint_value.Intensity_lower_val_err _Dist_constraint_value.Intensity_upper_val_err _Dist_constraint_value.Distance_val _Dist_constraint_value.Distance_lower_bound_val _Dist_constraint_value.Distance_upper_bound_val _Dist_constraint_value.Entry_ID _Dist_constraint_value.Distance_constraint_list_ID 1 1 . . . . . 2.70 1.80 5.10 parsed_1i98 2 2 1 . . . . . 6.00 3.00 8.40 parsed_1i98 2 3 1 . . . . . 6.00 3.00 8.40 parsed_1i98 2 4 1 . . . . . 3.30 1.80 4.30 parsed_1i98 2 5 1 . . . . . 2.70 1.80 2.70 parsed_1i98 2 6 1 . . . . . 5.00 1.80 5.00 parsed_1i98 2 7 1 . . . . . 5.00 1.80 5.00 parsed_1i98 2 8 1 . . . . . 5.00 1.80 5.00 parsed_1i98 2 9 1 . . . . . 2.70 1.80 3.30 parsed_1i98 2 10 1 . . . . . 2.70 1.80 2.70 parsed_1i98 2 11 1 . . . . . 5.00 1.80 7.40 parsed_1i98 2 12 1 . . . . . 5.00 1.80 5.00 parsed_1i98 2 13 1 . . . . . 3.30 1.80 3.30 parsed_1i98 2 14 1 . . . . . 6.00 3.00 7.00 parsed_1i98 2 15 1 . . . . . 5.00 1.80 5.00 parsed_1i98 2 16 1 . . . . . 5.00 1.80 5.00 parsed_1i98 2 17 1 . . . . . 6.00 3.00 6.00 parsed_1i98 2 18 1 . . . . . 5.00 1.80 5.00 parsed_1i98 2 19 1 . . . . . 3.30 1.80 3.30 parsed_1i98 2 20 1 . . . . . 6.00 3.00 7.00 parsed_1i98 2 21 1 . . . . . 6.00 2.80 6.00 parsed_1i98 2 22 1 . . . . . 5.00 1.80 5.00 parsed_1i98 2 23 1 . . . . . 5.00 1.80 5.00 parsed_1i98 2 24 1 . . . . . 6.00 3.00 6.00 parsed_1i98 2 25 1 . . . . . 5.00 1.80 5.00 parsed_1i98 2 26 1 . . . . . 2.70 1.80 2.70 parsed_1i98 2 27 1 . . . . . 3.30 1.80 3.30 parsed_1i98 2 28 1 . . . . . 5.00 1.80 5.00 parsed_1i98 2 29 1 . . . . . 5.00 1.80 6.00 parsed_1i98 2 30 1 . . . . . 5.00 1.80 6.00 parsed_1i98 2 31 1 . . . . . 5.00 1.80 6.00 parsed_1i98 2 32 1 . . . . . 5.00 1.80 6.00 parsed_1i98 2 33 1 . . . . . 3.30 1.80 4.30 parsed_1i98 2 34 1 . . . . . 3.30 1.80 4.30 parsed_1i98 2 35 1 . . . . . 2.70 1.80 3.70 parsed_1i98 2 36 1 . . . . . 3.30 1.80 4.30 parsed_1i98 2 37 1 . . . . . 3.30 1.80 4.30 parsed_1i98 2 38 1 . . . . . 2.70 1.80 2.70 parsed_1i98 2 39 1 . . . . . 3.30 1.80 3.90 parsed_1i98 2 40 1 . . . . . 6.00 3.00 6.00 parsed_1i98 2 41 1 . . . . . 5.00 1.80 5.60 parsed_1i98 2 42 1 . . . . . 5.00 1.80 5.00 parsed_1i98 2 43 1 . . . . . 3.30 1.80 4.30 parsed_1i98 2 44 1 . . . . . 5.00 1.80 5.00 parsed_1i98 2 45 1 . . . . . 2.70 1.80 3.30 parsed_1i98 2 46 1 . . . . . 6.00 3.00 7.00 parsed_1i98 2 47 1 . . . . . 6.00 3.00 7.00 parsed_1i98 2 48 1 . . . . . 3.30 1.80 3.30 parsed_1i98 2 49 1 . . . . . 3.30 1.80 3.90 parsed_1i98 2 50 1 . . . . . 5.00 1.80 7.40 parsed_1i98 2 51 1 . . . . . 3.30 1.80 3.30 parsed_1i98 2 52 1 . . . . . 3.30 1.80 3.90 parsed_1i98 2 53 1 . . . . . 5.00 1.80 7.40 parsed_1i98 2 54 1 . . . . . 3.30 1.80 3.30 parsed_1i98 2 55 1 . . . . . 5.00 1.80 5.60 parsed_1i98 2 56 1 . . . . . 5.00 1.80 5.60 parsed_1i98 2 57 1 . . . . . 5.00 1.80 5.60 parsed_1i98 2 58 1 . . . . . 3.30 1.80 3.90 parsed_1i98 2 59 1 . . . . . 3.30 1.80 3.90 parsed_1i98 2 60 1 . . . . . 3.30 1.80 3.90 parsed_1i98 2 61 1 . . . . . 5.00 1.80 7.40 parsed_1i98 2 62 1 . . . . . 5.00 1.80 7.40 parsed_1i98 2 63 1 . . . . . 3.30 1.80 4.30 parsed_1i98 2 64 1 . . . . . 2.70 1.80 2.70 parsed_1i98 2 65 1 . . . . . 3.30 1.80 3.90 parsed_1i98 2 66 1 . . . . . 2.70 1.80 2.70 parsed_1i98 2 stop_ loop_ _Dist_constraint_comment_org.ID _Dist_constraint_comment_org.Comment_text _Dist_constraint_comment_org.Comment_begin_line _Dist_constraint_comment_org.Comment_begin_column _Dist_constraint_comment_org.Comment_end_line _Dist_constraint_comment_org.Comment_end_column _Dist_constraint_comment_org.Entry_ID _Dist_constraint_comment_org.Distance_constraint_list_ID 1 Ace_1 1 1 2 7 parsed_1i98 2 2 strong 3 73 3 80 parsed_1i98 2 3 vweak 4 74 4 81 parsed_1i98 2 4 ; vweak Arg_3 ; 5 74 6 7 parsed_1i98 2 5 medium 7 74 7 82 parsed_1i98 2 6 strong 8 72 8 79 parsed_1i98 2 7 weak 9 71 9 77 parsed_1i98 2 8 weak 10 71 10 77 parsed_1i98 2 9 ; weak Trp_4 ; 11 72 12 7 parsed_1i98 2 10 strong 13 74 13 81 parsed_1i98 2 11 ; strong Leu_5 ; 14 72 15 7 parsed_1i98 2 12 weak 16 74 16 80 parsed_1i98 2 13 weak 17 71 17 77 parsed_1i98 2 14 medium 18 71 18 79 parsed_1i98 2 15 vweak 19 72 19 79 parsed_1i98 2 16 weak 20 72 20 78 parsed_1i98 2 17 weak 21 72 21 78 parsed_1i98 2 18 vweak 22 72 22 79 parsed_1i98 2 19 weak 23 71 23 77 parsed_1i98 2 20 medium 24 71 24 79 parsed_1i98 2 21 vweak 25 72 25 79 parsed_1i98 2 22 vweak 26 72 26 79 parsed_1i98 2 23 weak 27 72 27 78 parsed_1i98 2 24 weak 28 72 28 78 parsed_1i98 2 25 ; vweak Arg_6 ; 29 72 30 7 parsed_1i98 2 26 weak 31 69 31 74 parsed_1i98 2 27 ; strong Gly_7 ; 32 69 33 7 parsed_1i98 2 28 ; medium Asp_8 ; 34 69 35 7 parsed_1i98 2 29 weak 36 74 36 80 parsed_1i98 2 30 weak 37 73 37 79 parsed_1i98 2 31 weak 38 73 38 79 parsed_1i98 2 32 weak 39 72 39 78 parsed_1i98 2 33 ; weak Trp_9 ; 40 72 41 7 parsed_1i98 2 34 medium 42 73 42 81 parsed_1i98 2 35 ; medium Gln_10 ; 43 71 44 8 parsed_1i98 2 36 strong 45 72 45 79 parsed_1i98 2 37 medium 46 72 46 80 parsed_1i98 2 38 ; medium intras ; 47 72 50 2 parsed_1i98 2 39 strong 51 74 51 81 parsed_1i98 2 40 medium 52 75 52 83 parsed_1i98 2 41 vweak 53 71 53 78 parsed_1i98 2 42 weak 54 72 54 78 parsed_1i98 2 43 weak 55 73 55 79 parsed_1i98 2 44 medium 56 73 56 81 parsed_1i98 2 45 weak 57 72 57 78 parsed_1i98 2 46 ; vweak assi (resi 4 and name HE1) (resi 4 and name HD1) 2.66 !fixed assi (resi 4 and name HE1) (resi 4 and name HZ2) 2.84 !fixed ; 58 73 60 70 parsed_1i98 2 47 vweak 61 73 61 80 parsed_1i98 2 48 vweak 62 73 62 80 parsed_1i98 2 49 medium 63 71 63 79 parsed_1i98 2 50 medium 64 72 64 80 parsed_1i98 2 51 weak 65 73 65 79 parsed_1i98 2 52 medium 66 71 66 79 parsed_1i98 2 53 medium 67 72 67 80 parsed_1i98 2 54 weak 68 73 68 79 parsed_1i98 2 55 medium 69 69 69 77 parsed_1i98 2 56 weak 70 70 70 76 parsed_1i98 2 57 weak 71 70 71 76 parsed_1i98 2 58 weak 72 70 72 76 parsed_1i98 2 59 medium 73 70 73 78 parsed_1i98 2 60 medium 74 70 74 78 parsed_1i98 2 61 ; medium assi (resi 9 and name HE1) (resi 9 and name HD1 2.66 fixed assi (resi 9 and name HE1) (resi 9 and name HZ2 2.84 fixed ; 75 73 77 66 parsed_1i98 2 62 weak 78 71 78 77 parsed_1i98 2 63 weak 79 72 79 78 parsed_1i98 2 64 medium 80 71 80 79 parsed_1i98 2 65 strong 81 73 81 80 parsed_1i98 2 66 medium 82 73 82 81 parsed_1i98 2 67 strong 83 71 83 78 parsed_1i98 2 stop_ save_ save_CNS/XPLOR_dihedral_4 _Torsion_angle_constraint_list.Sf_category torsion_angle_constraints _Torsion_angle_constraint_list.Entry_ID parsed_1i98 _Torsion_angle_constraint_list.ID 1 _Torsion_angle_constraint_list.Constraint_file_ID 1 _Torsion_angle_constraint_list.Block_ID 4 _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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -143 -73 . . 2 . C . 3 . N . 3 . CA . 3 . C parsed_1i98 1 2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -143 -73 . . 2 . C . 3 . N . 3 . CA . 3 . C parsed_1i98 1 3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -155 -85 . . 3 . C . 4 . N . 4 . CA . 4 . C parsed_1i98 1 4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -136 -66 . . 4 . C . 5 . N . 5 . CA . 5 . C parsed_1i98 1 5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -132 -62 . . 5 . C . 6 . N . 6 . CA . 6 . C parsed_1i98 1 6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -142 -72 . . 7 . C . 8 . N . 8 . CA . 8 . C parsed_1i98 1 7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -138 -68 . . 8 . C . 9 . N . 9 . CA . 9 . C parsed_1i98 1 8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -127 -57 . . 9 . C . 10 . N . 10 . CA . 10 . C parsed_1i98 1 9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -126 -56 . . 10 . C . 11 . N . 11 . CA . 11 . C parsed_1i98 1 10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -134 -64 . . 11 . C . 12 . N . 12 . CA . 12 . C parsed_1i98 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 ; D18 Dihedral angle constrains from J Dihe.tbl Phi-angles ; 2 1 5 12 parsed_1i98 1 2 C2 8 1 8 4 parsed_1i98 1 3 R3 11 1 11 4 parsed_1i98 1 4 W4 14 1 14 4 parsed_1i98 1 5 L5 17 1 17 4 parsed_1i98 1 6 R6 20 1 20 4 parsed_1i98 1 7 D8 23 1 23 4 parsed_1i98 1 8 W9 26 1 26 4 parsed_1i98 1 9 R10 29 1 29 5 parsed_1i98 1 10 Q11 32 1 32 5 parsed_1i98 1 11 ; C12 Chi-angles assign (resid 3 and name N) (resid 3 and name CA) (resid 3 and name CB) (resid 3 and name CG) 1 60 30 2 assign (resid 7 and name N) (resid 7 and name CA) (resid 7 and name CB) (resid 7 and name CG) 1 -60 30 2 ; 35 1 41 64 parsed_1i98 1 stop_ save_
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