NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype | item_count |
618563 | 5kqj | 30133 | cing | 2-parsed | STAR | distance | hydrogen bond | simple | 95 |
data_5kqj_MR_file_constraints save_Conversion_project _Study_list.Sf_category study_list _Study_list.Entry_ID parsed_5kqj _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_5kqj 1 stop_ save_ save_entry_information _Entry.Sf_category entry_information _Entry.ID parsed_5kqj _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 5kqj "Master copy" parsed_5kqj stop_ save_ save_global_Org_file_characteristics _Constraint_stat_list.Sf_category constraint_statistics _Constraint_stat_list.Entry_ID parsed_5kqj _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 5kqj.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_5kqj 1 1 5kqj.mr . . unknown 2 unknown "Not applicable" "Not applicable" 0 parsed_5kqj 1 1 5kqj.mr . . XPLOR/CNS 3 distance "hydrogen bond" simple 95 parsed_5kqj 1 1 5kqj.mr . . unknown 4 distance NOE simple 0 parsed_5kqj 1 1 5kqj.mr . . unknown 5 peak "Not applicable" "Not applicable" 0 parsed_5kqj 1 1 5kqj.mr . . unknown 6 distance NOE simple 0 parsed_5kqj 1 1 5kqj.mr . . DYANA/DIANA 7 distance NOE simple 0 parsed_5kqj 1 1 5kqj.mr . . DYANA/DIANA 8 distance "hydrogen bond" simple 0 parsed_5kqj 1 1 5kqj.mr . . XPLOR/CNS 9 distance "hydrogen bond" simple 0 parsed_5kqj 1 1 5kqj.mr . . XPLOR/CNS 10 distance NOE simple 0 parsed_5kqj 1 1 5kqj.mr . . "MR format" 11 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_5kqj 1 stop_ save_ save_CNS/XPLOR_distance_constraints_3 _Distance_constraint_list.Sf_category distance_constraints _Distance_constraint_list.Entry_ID parsed_5kqj _Distance_constraint_list.ID 1 _Distance_constraint_list.Constraint_type "hydrogen bond" _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_5kqj 1 2 1 . . . parsed_5kqj 1 3 1 . . . parsed_5kqj 1 4 1 . . . parsed_5kqj 1 5 1 . . . parsed_5kqj 1 6 1 . . . parsed_5kqj 1 7 1 . . . parsed_5kqj 1 8 1 . . . parsed_5kqj 1 9 1 . . . parsed_5kqj 1 10 1 . . . parsed_5kqj 1 11 1 . . . parsed_5kqj 1 12 1 . . . parsed_5kqj 1 13 1 . . . parsed_5kqj 1 14 1 . . . parsed_5kqj 1 15 1 . . . parsed_5kqj 1 16 1 . . . parsed_5kqj 1 17 1 . . . parsed_5kqj 1 18 1 . . . parsed_5kqj 1 19 1 . . . parsed_5kqj 1 20 1 . . . parsed_5kqj 1 21 1 . . . parsed_5kqj 1 22 1 . . . parsed_5kqj 1 23 1 . . . parsed_5kqj 1 24 1 . . . parsed_5kqj 1 25 1 . . . parsed_5kqj 1 26 1 . . . parsed_5kqj 1 27 1 . . . parsed_5kqj 1 28 1 . . . parsed_5kqj 1 29 1 . . . parsed_5kqj 1 30 1 . . . parsed_5kqj 1 31 1 . . . parsed_5kqj 1 32 1 . . . parsed_5kqj 1 33 1 . . . parsed_5kqj 1 34 1 . . . parsed_5kqj 1 35 1 . . . parsed_5kqj 1 36 1 . . . parsed_5kqj 1 37 1 . . . parsed_5kqj 1 38 1 . . . parsed_5kqj 1 39 1 . . . parsed_5kqj 1 40 1 . . . parsed_5kqj 1 41 1 . . . parsed_5kqj 1 42 1 . . . parsed_5kqj 1 43 1 . . . parsed_5kqj 1 44 1 . . . parsed_5kqj 1 45 1 . . . parsed_5kqj 1 46 1 . . . parsed_5kqj 1 47 1 . . . parsed_5kqj 1 48 1 . . . parsed_5kqj 1 49 1 . . . parsed_5kqj 1 50 1 . . . parsed_5kqj 1 51 1 . . . parsed_5kqj 1 52 1 . . . parsed_5kqj 1 53 1 . . . parsed_5kqj 1 54 1 . . . parsed_5kqj 1 55 1 . . . parsed_5kqj 1 56 1 . . . parsed_5kqj 1 57 1 . . . parsed_5kqj 1 58 1 . . . parsed_5kqj 1 59 1 . . . parsed_5kqj 1 60 1 . . . parsed_5kqj 1 61 1 . . . parsed_5kqj 1 62 1 . . . parsed_5kqj 1 63 1 . . . parsed_5kqj 1 64 1 . . . parsed_5kqj 1 65 1 . . . parsed_5kqj 1 66 1 . . . parsed_5kqj 1 67 1 . . . parsed_5kqj 1 68 1 . . . parsed_5kqj 1 69 1 . . . parsed_5kqj 1 70 1 . . . parsed_5kqj 1 71 1 . . . parsed_5kqj 1 72 1 . . . parsed_5kqj 1 73 1 . . . parsed_5kqj 1 74 1 . . . parsed_5kqj 1 75 1 . . . parsed_5kqj 1 76 1 . . . parsed_5kqj 1 77 1 . . . parsed_5kqj 1 78 1 . . . parsed_5kqj 1 79 1 . . . parsed_5kqj 1 80 1 . . . parsed_5kqj 1 81 1 . . . parsed_5kqj 1 82 1 . . . parsed_5kqj 1 83 1 . . . parsed_5kqj 1 84 1 . . . parsed_5kqj 1 85 1 . . . parsed_5kqj 1 86 1 . . . parsed_5kqj 1 87 1 . . . parsed_5kqj 1 88 1 . . . parsed_5kqj 1 89 1 . . . parsed_5kqj 1 90 1 . . . parsed_5kqj 1 91 1 . . . parsed_5kqj 1 92 1 . . . parsed_5kqj 1 93 1 . . . parsed_5kqj 1 94 1 . . . parsed_5kqj 1 95 1 . . . parsed_5kqj 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 . . . . . . . . A 3 . O parsed_5kqj 1 1 1 2 . . . . . . . . A 7 . N parsed_5kqj 1 2 1 1 . . . . . . . . A 4 . O parsed_5kqj 1 2 1 2 . . . . . . . . A 8 . N parsed_5kqj 1 3 1 1 . . . . . . . . A 5 . O parsed_5kqj 1 3 1 2 . . . . . . . . A 9 . N parsed_5kqj 1 4 1 1 . . . . . . . . A 6 . O parsed_5kqj 1 4 1 2 . . . . . . . . A 10 . N parsed_5kqj 1 5 1 1 . . . . . . . . A 7 . O parsed_5kqj 1 5 1 2 . . . . . . . . A 11 . N parsed_5kqj 1 6 1 1 . . . . . . . . A 8 . O parsed_5kqj 1 6 1 2 . . . . . . . . A 12 . N parsed_5kqj 1 7 1 1 . . . . . . . . A 9 . O parsed_5kqj 1 7 1 2 . . . . . . . . A 13 . N parsed_5kqj 1 8 1 1 . . . . . . . . A 10 . O parsed_5kqj 1 8 1 2 . . . . . . . . A 14 . N parsed_5kqj 1 9 1 1 . . . . . . . . A 11 . O parsed_5kqj 1 9 1 2 . . . . . . . . A 15 . N parsed_5kqj 1 10 1 1 . . . . . . . . A 12 . O parsed_5kqj 1 10 1 2 . . . . . . . . A 16 . N parsed_5kqj 1 11 1 1 . . . . . . . . A 13 . O parsed_5kqj 1 11 1 2 . . . . . . . . A 17 . N parsed_5kqj 1 12 1 1 . . . . . . . . A 14 . O parsed_5kqj 1 12 1 2 . . . . . . . . A 18 . N parsed_5kqj 1 13 1 1 . . . . . . . . A 16 . O parsed_5kqj 1 13 1 2 . . . . . . . . A 20 . N parsed_5kqj 1 14 1 1 . . . . . . . . A 16 . O parsed_5kqj 1 14 1 2 . . . . . . . . A 21 . N parsed_5kqj 1 15 1 1 . . . . . . . . A 24 . O parsed_5kqj 1 15 1 2 . . . . . . . . A 48 . N parsed_5kqj 1 16 1 1 . . . . . . . . A 25 . O parsed_5kqj 1 16 1 2 . . . . . . . . A 123 . N parsed_5kqj 1 17 1 1 . . . . . . . . A 27 . O parsed_5kqj 1 17 1 2 . . . . . . . . A 31 . N parsed_5kqj 1 18 1 1 . . . . . . . . A 28 . O parsed_5kqj 1 18 1 2 . . . . . . . . A 32 . N parsed_5kqj 1 19 1 1 . . . . . . . . A 29 . O parsed_5kqj 1 19 1 2 . . . . . . . . A 33 . N parsed_5kqj 1 20 1 1 . . . . . . . . A 30 . O parsed_5kqj 1 20 1 2 . . . . . . . . A 34 . N parsed_5kqj 1 21 1 1 . . . . . . . . A 31 . O parsed_5kqj 1 21 1 2 . . . . . . . . A 35 . N parsed_5kqj 1 22 1 1 . . . . . . . . A 32 . O parsed_5kqj 1 22 1 2 . . . . . . . . A 36 . N parsed_5kqj 1 23 1 1 . . . . . . . . A 32 . O parsed_5kqj 1 23 1 2 . . . . . . . . A 37 . N parsed_5kqj 1 24 1 1 . . . . . . . . A 33 . O parsed_5kqj 1 24 1 2 . . . . . . . . A 114 . N parsed_5kqj 1 25 1 1 . . . . . . . . A 45 . O parsed_5kqj 1 25 1 2 . . . . . . . . A 86 . N parsed_5kqj 1 26 1 1 . . . . . . . . A 46 . O parsed_5kqj 1 26 1 2 . . . . . . . . A 26 . N parsed_5kqj 1 27 1 1 . . . . . . . . A 47 . O parsed_5kqj 1 27 1 2 . . . . . . . . A 88 . N parsed_5kqj 1 28 1 1 . . . . . . . . A 48 . O parsed_5kqj 1 28 1 2 . . . . . . . . A 24 . N parsed_5kqj 1 29 1 1 . . . . . . . . A 49 . O parsed_5kqj 1 29 1 2 . . . . . . . . A 90 . N parsed_5kqj 1 30 1 1 . . . . . . . . A 50 . O parsed_5kqj 1 30 1 2 . . . . . . . . A 53 . N parsed_5kqj 1 31 1 1 . . . . . . . . A 53 . O parsed_5kqj 1 31 1 2 . . . . . . . . A 56 . N parsed_5kqj 1 32 1 1 . . . . . . . . A 54 . O parsed_5kqj 1 32 1 2 . . . . . . . . A 58 . N parsed_5kqj 1 33 1 1 . . . . . . . . A 55 . O parsed_5kqj 1 33 1 2 . . . . . . . . A 59 . N parsed_5kqj 1 34 1 1 . . . . . . . . A 56 . O parsed_5kqj 1 34 1 2 . . . . . . . . A 60 . N parsed_5kqj 1 35 1 1 . . . . . . . . A 57 . O parsed_5kqj 1 35 1 2 . . . . . . . . A 61 . N parsed_5kqj 1 36 1 1 . . . . . . . . A 58 . O parsed_5kqj 1 36 1 2 . . . . . . . . A 62 . N parsed_5kqj 1 37 1 1 . . . . . . . . A 59 . O parsed_5kqj 1 37 1 2 . . . . . . . . A 63 . N parsed_5kqj 1 38 1 1 . . . . . . . . A 60 . O parsed_5kqj 1 38 1 2 . . . . . . . . A 64 . N parsed_5kqj 1 39 1 1 . . . . . . . . A 61 . O parsed_5kqj 1 39 1 2 . . . . . . . . A 66 . N parsed_5kqj 1 40 1 1 . . . . . . . . A 67 . O parsed_5kqj 1 40 1 2 . . . . . . . . A 79 . N parsed_5kqj 1 41 1 1 . . . . . . . . A 70 . O parsed_5kqj 1 41 1 2 . . . . . . . . A 77 . N parsed_5kqj 1 42 1 1 . . . . . . . . A 75 . O parsed_5kqj 1 42 1 2 . . . . . . . . A 72 . N parsed_5kqj 1 43 1 1 . . . . . . . . A 76 . O parsed_5kqj 1 43 1 2 . . . . . . . . A 87 . N parsed_5kqj 1 44 1 1 . . . . . . . . A 77 . O parsed_5kqj 1 44 1 2 . . . . . . . . A 69 . N parsed_5kqj 1 45 1 1 . . . . . . . . A 78 . O parsed_5kqj 1 45 1 2 . . . . . . . . A 85 . N parsed_5kqj 1 46 1 1 . . . . . . . . A 79 . O parsed_5kqj 1 46 1 2 . . . . . . . . A 67 . N parsed_5kqj 1 47 1 1 . . . . . . . . A 80 . O parsed_5kqj 1 47 1 2 . . . . . . . . A 83 . N parsed_5kqj 1 48 1 1 . . . . . . . . A 83 . O parsed_5kqj 1 48 1 2 . . . . . . . . A 80 . N parsed_5kqj 1 49 1 1 . . . . . . . . A 84 . O parsed_5kqj 1 49 1 2 . . . . . . . . A 45 . N parsed_5kqj 1 50 1 1 . . . . . . . . A 85 . O parsed_5kqj 1 50 1 2 . . . . . . . . A 78 . N parsed_5kqj 1 51 1 1 . . . . . . . . A 86 . O parsed_5kqj 1 51 1 2 . . . . . . . . A 47 . N parsed_5kqj 1 52 1 1 . . . . . . . . A 87 . O parsed_5kqj 1 52 1 2 . . . . . . . . A 76 . N parsed_5kqj 1 53 1 1 . . . . . . . . A 88 . O parsed_5kqj 1 53 1 2 . . . . . . . . A 49 . N parsed_5kqj 1 54 1 1 . . . . . . . . A 90 . O parsed_5kqj 1 54 1 2 . . . . . . . . A 51 . N parsed_5kqj 1 55 1 1 . . . . . . . . A 91 . O parsed_5kqj 1 55 1 2 . . . . . . . . A 98 . N parsed_5kqj 1 56 1 1 . . . . . . . . A 96 . O parsed_5kqj 1 56 1 2 . . . . . . . . A 93 . N parsed_5kqj 1 57 1 1 . . . . . . . . A 98 . O parsed_5kqj 1 57 1 2 . . . . . . . . A 91 . N parsed_5kqj 1 58 1 1 . . . . . . . . A 99 . O parsed_5kqj 1 58 1 2 . . . . . . . . A 102 . N parsed_5kqj 1 59 1 1 . . . . . . . . A 106 . O parsed_5kqj 1 59 1 2 . . . . . . . . A 124 . N parsed_5kqj 1 60 1 1 . . . . . . . . A 113 . O parsed_5kqj 1 60 1 2 . . . . . . . . A 120 . N parsed_5kqj 1 61 1 1 . . . . . . . . A 118 . O parsed_5kqj 1 61 1 2 . . . . . . . . A 115 . N parsed_5kqj 1 62 1 1 . . . . . . . . A 120 . O parsed_5kqj 1 62 1 2 . . . . . . . . A 113 . N parsed_5kqj 1 63 1 1 . . . . . . . . A 121 . O parsed_5kqj 1 63 1 2 . . . . . . . . A 25 . N parsed_5kqj 1 64 1 1 . . . . . . . . A 124 . O parsed_5kqj 1 64 1 2 . . . . . . . . A 128 . N parsed_5kqj 1 65 1 1 . . . . . . . . A 125 . O parsed_5kqj 1 65 1 2 . . . . . . . . A 129 . N parsed_5kqj 1 66 1 1 . . . . . . . . A 126 . O parsed_5kqj 1 66 1 2 . . . . . . . . A 130 . N parsed_5kqj 1 67 1 1 . . . . . . . . A 131 . O parsed_5kqj 1 67 1 2 . . . . . . . . A 135 . N parsed_5kqj 1 68 1 1 . . . . . . . . A 132 . O parsed_5kqj 1 68 1 2 . . . . . . . . A 136 . N parsed_5kqj 1 69 1 1 . . . . . . . . A 135 . O parsed_5kqj 1 69 1 2 . . . . . . . . A 139 . N parsed_5kqj 1 70 1 1 . . . . . . . . A 140 . O parsed_5kqj 1 70 1 2 . . . . . . . . A 143 . N parsed_5kqj 1 71 1 1 . . . . . . . . A 145 . O parsed_5kqj 1 71 1 2 . . . . . . . . A 148 . N parsed_5kqj 1 72 1 1 . . . . . . . . A 146 . O parsed_5kqj 1 72 1 2 . . . . . . . . A 150 . N parsed_5kqj 1 73 1 1 . . . . . . . . A 147 . O parsed_5kqj 1 73 1 2 . . . . . . . . A 151 . N parsed_5kqj 1 74 1 1 . . . . . . . . A 148 . O parsed_5kqj 1 74 1 2 . . . . . . . . A 152 . N parsed_5kqj 1 75 1 1 . . . . . . . . A 149 . O parsed_5kqj 1 75 1 2 . . . . . . . . A 153 . N parsed_5kqj 1 76 1 1 . . . . . . . . A 150 . O parsed_5kqj 1 76 1 2 . . . . . . . . A 154 . N parsed_5kqj 1 77 1 1 . . . . . . . . A 151 . O parsed_5kqj 1 77 1 2 . . . . . . . . A 155 . N parsed_5kqj 1 78 1 1 . . . . . . . . A 152 . O parsed_5kqj 1 78 1 2 . . . . . . . . A 156 . N parsed_5kqj 1 79 1 1 . . . . . . . . A 153 . O parsed_5kqj 1 79 1 2 . . . . . . . . A 157 . N parsed_5kqj 1 80 1 1 . . . . . . . . A 154 . O parsed_5kqj 1 80 1 2 . . . . . . . . A 158 . N parsed_5kqj 1 81 1 1 . . . . . . . . A 155 . O parsed_5kqj 1 81 1 2 . . . . . . . . A 159 . N parsed_5kqj 1 82 1 1 . . . . . . . . A 156 . O parsed_5kqj 1 82 1 2 . . . . . . . . A 160 . N parsed_5kqj 1 83 1 1 . . . . . . . . A 160 . O parsed_5kqj 1 83 1 2 . . . . . . . . A 164 . N parsed_5kqj 1 84 1 1 . . . . . . . . A 161 . O parsed_5kqj 1 84 1 2 . . . . . . . . A 165 . N parsed_5kqj 1 85 1 1 . . . . . . . . A 162 . O parsed_5kqj 1 85 1 2 . . . . . . . . A 166 . N parsed_5kqj 1 86 1 1 . . . . . . . . A 163 . O parsed_5kqj 1 86 1 2 . . . . . . . . A 167 . N parsed_5kqj 1 87 1 1 . . . . . . . . A 164 . O parsed_5kqj 1 87 1 2 . . . . . . . . A 168 . N parsed_5kqj 1 88 1 1 . . . . . . . . A 165 . O parsed_5kqj 1 88 1 2 . . . . . . . . A 169 . N parsed_5kqj 1 89 1 1 . . . . . . . . A 166 . O parsed_5kqj 1 89 1 2 . . . . . . . . A 170 . N parsed_5kqj 1 90 1 1 . . . . . . . . A 167 . O parsed_5kqj 1 90 1 2 . . . . . . . . A 171 . N parsed_5kqj 1 91 1 1 . . . . . . . . A 168 . O parsed_5kqj 1 91 1 2 . . . . . . . . A 172 . N parsed_5kqj 1 92 1 1 . . . . . . . . A 169 . O parsed_5kqj 1 92 1 2 . . . . . . . . A 173 . N parsed_5kqj 1 93 1 1 . . . . . . . . A 170 . O parsed_5kqj 1 93 1 2 . . . . . . . . A 174 . N parsed_5kqj 1 94 1 1 . . . . . . . . A 171 . O parsed_5kqj 1 94 1 2 . . . . . . . . A 175 . N parsed_5kqj 1 95 1 1 . . . . . . . . A 172 . O parsed_5kqj 1 95 1 2 . . . . . . . . A 176 . N parsed_5kqj 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 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 2 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 3 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 4 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 5 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 6 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 7 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 8 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 9 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 10 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 11 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 12 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 13 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 14 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 15 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 16 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 17 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 18 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 19 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 20 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 21 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 22 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 23 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 24 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 25 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 26 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 27 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 28 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 29 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 30 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 31 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 32 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 33 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 34 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 35 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 36 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 37 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 38 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 39 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 40 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 41 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 42 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 43 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 44 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 45 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 46 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 47 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 48 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 49 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 50 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 51 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 52 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 53 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 54 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 55 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 56 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 57 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 58 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 59 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 60 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 61 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 62 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 63 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 64 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 65 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 66 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 67 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 68 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 69 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 70 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 71 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 72 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 73 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 74 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 75 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 76 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 77 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 78 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 79 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 80 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 81 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 82 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 83 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 84 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 85 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 86 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 87 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 88 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 89 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 90 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 91 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 92 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 93 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 94 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 1 95 1 . . . . . $equil $equil-$lower $equil+$upper parsed_5kqj 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 =========================================================== 2 1 2 1 parsed_5kqj 1 2 ; mainchain hydrogen bond distance restraints automatically generated by script hydrogen_bonds.inp O--N distance <= 3.2 Angstrom C--O--N angle >= 120.0 degrees input coordinate file: /Users/valjean/Desktop/AWQK_2.pdb CNS version: 1.3 date: 22-Mar-2015 user: valjean ; 3 1 8 53 parsed_5kqj 1 3 =========================================================== 9 1 9 1 parsed_5kqj 1 4 "echo=off message=off" 11 1 11 28 parsed_5kqj 1 5 "- centre of square-well -" 13 23 13 23 parsed_5kqj 1 6 "- lower bound of square-well = $equil - $lower -" 14 23 14 23 parsed_5kqj 1 7 "- upper bound of square-well = $equil + $upper -" 15 23 15 23 parsed_5kqj 1 8 "echo=on message=on" 316 1 316 26 parsed_5kqj 1 stop_ loop_ _Dist_constraint_parse_err.ID _Dist_constraint_parse_err.Content _Dist_constraint_parse_err.Begin_line _Dist_constraint_parse_err.Begin_column _Dist_constraint_parse_err.End_line _Dist_constraint_parse_err.End_column _Dist_constraint_parse_err.Entry_ID _Dist_constraint_parse_err.Distance_constraint_list_ID 1 ; # Restraints file 3: ANT2_hbond_restraint.tbl {===========================================================} ! mainchain hydrogen bond distance restraints ! automatically generated by script hydrogen_bonds.inp ! O--N distance <= 3.2 Angstrom ! C--O--N angle >= 120.0 degrees ! input coordinate file: /Users/valjean/Desktop/AWQK_2.pdb ! CNS version: 1.3 date: 22-Mar-2015 user: valjean {===========================================================} set echo=off message=off end evaluate ($equil=2.8) {- centre of square-well -} evaluate ($lower=0.2) {- lower bound of square-well = $equil - $lower -} evaluate ($upper=0.2) {- upper bound of square-well = $equil + $upper -} noe nrestraints=5000 classification=hbond potential hbond square-well average hbond center scale hbond 1.0 sqexp hbond 2 sqconst hbond 50.0 ceiling 1000.0 ; 1 1 25 23 parsed_5kqj 1 2 ; end flags include noe end ; 312 1 314 21 parsed_5kqj 1 stop_ save_
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