NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | item_count |
573160 | 2mh5 | 19619 | cing | 2-parsed | STAR | entry | full | 84 |
data_2mh5_MR_file_constraints save_Conversion_project _Study_list.Sf_category study_list _Study_list.Entry_ID parsed_2mh5 _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_2mh5 1 stop_ save_ save_entry_information _Entry.Sf_category entry_information _Entry.ID parsed_2mh5 _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 2mh5 "Master copy" parsed_2mh5 stop_ save_ save_global_Org_file_characteristics _Constraint_stat_list.Sf_category constraint_statistics _Constraint_stat_list.Entry_ID parsed_2mh5 _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 2mh5.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2mh5 1 1 2mh5.mr . . XPLOR/CNS 2 "dihedral angle" "Not applicable" "Not applicable" 25 parsed_2mh5 1 1 2mh5.mr . . XPLOR/CNS 3 distance NOE simple 35 parsed_2mh5 1 1 2mh5.mr . . XPLOR/CNS 4 distance PRE "Not applicable" 24 parsed_2mh5 1 1 2mh5.mr . . "MR format" 5 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2mh5 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_2mh5 _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 ANTIBIOTIC 18-NOV-13 2MH5 *TITLE STRUCTURE AND NMR ASSIGNMENTS OF LANTIBIOTIC NAI-107 IN DPC MICELLES *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: LANTIBIOTIC 107891; *COMPND 3 CHAIN: A *SOURCE MOL_ID: 1; *SOURCE 2 ORGANISM_SCIENTIFIC: MICROBISPORA; *SOURCE 3 ORGANISM_TAXID: 415003; *SOURCE 4 STRAIN: 107891 *KEYWDS LANTIBIOTIC, ANTIBIOTIC *EXPDTA SOLUTION NMR *NUMMDL 20 *AUTHOR D.MUNCH, A.MULLER, T.SCHNEIDER, B.KOHL, M.WENZEL, J.BANDOW, *AUTHOR 2 S.MAFFIOLI, M.SOSIO, S.DONADIO, R.WIMMER, H.SAHL *REVDAT 1 05-MAR-14 2MH5 0 ; save_ save_CNS/XPLOR_dihedral_2 _Torsion_angle_constraint_list.Sf_category torsion_angle_constraints _Torsion_angle_constraint_list.Entry_ID parsed_2mh5 _Torsion_angle_constraint_list.ID 1 _Torsion_angle_constraint_list.Constraint_file_ID 1 _Torsion_angle_constraint_list.Block_ID 2 _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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.00 205.00 . . 1 . N . 1 . CA . 1 . C . 2 . N parsed_2mh5 1 2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -315.00 -45.00 . . 3 . C . 4 . N . 4 . CA . 4 . C parsed_2mh5 1 3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -185.00 75.00 . . 3 . C . 4 . N . 4 . CA . 4 . C parsed_2mh5 1 4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -95.00 205.00 . . 4 . N . 4 . CA . 4 . C . 5 . N parsed_2mh5 1 5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -315.00 -45.00 . . 5 . C . 6 . N . 6 . CA . 6 . C parsed_2mh5 1 6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -185.00 55.00 . . 5 . C . 6 . N . 6 . CA . 6 . C parsed_2mh5 1 7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -75.00 205.00 . . 6 . N . 6 . CA . 6 . C . 7 . N parsed_2mh5 1 8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -315.00 -45.00 . . 6 . C . 7 . N . 7 . CA . 7 . C parsed_2mh5 1 9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -185.00 75.00 . . 6 . C . 7 . N . 7 . CA . 7 . C parsed_2mh5 1 10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -95.00 205.00 . . 7 . N . 7 . CA . 7 . C . 8 . N parsed_2mh5 1 11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -305.00 5.00 . . 9 . N . 9 . CA . 9 . C . 10 . N parsed_2mh5 1 12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.00 205.00 . . 9 . N . 9 . CA . 9 . C . 10 . N parsed_2mh5 1 13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -315.00 -45.00 . . 9 . C . 10 . N . 10 . CA . 10 . C parsed_2mh5 1 14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -315.00 -45.00 . . 10 . C . 11 . N . 11 . CA . 11 . C parsed_2mh5 1 15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -185.00 75.00 . . 10 . C . 11 . N . 11 . CA . 11 . C parsed_2mh5 1 16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -95.00 205.00 . . 11 . N . 11 . CA . 11 . C . 12 . N parsed_2mh5 1 17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -315.00 -45.00 . . 11 . C . 12 . N . 12 . CA . 12 . C parsed_2mh5 1 18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -185.00 75.00 . . 11 . C . 12 . N . 12 . CA . 12 . C parsed_2mh5 1 19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -95.00 215.00 . . 12 . N . 12 . CA . 12 . C . 13 . N parsed_2mh5 1 20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -305.00 5.00 . . 14 . N . 14 . CA . 14 . C . 15 . N parsed_2mh5 1 21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.00 205.00 . . 14 . N . 14 . CA . 14 . C . 15 . N parsed_2mh5 1 22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -315.00 -45.00 . . 14 . C . 15 . N . 15 . CA . 15 . C parsed_2mh5 1 23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -315.00 -45.00 . . 15 . C . 16 . N . 16 . CA . 16 . C parsed_2mh5 1 24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -315.00 -45.00 . . 16 . C . 17 . N . 17 . CA . 17 . C parsed_2mh5 1 25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -315.00 -45.00 . . 18 . C . 19 . N . 19 . CA . 19 . C parsed_2mh5 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 "PSI 1" 1 1 1 8 parsed_2mh5 1 2 "PHI 4" 4 1 4 8 parsed_2mh5 1 3 "PHI 4" 7 1 7 8 parsed_2mh5 1 4 "PSI 4" 10 1 10 8 parsed_2mh5 1 5 "PHI 6" 13 1 13 8 parsed_2mh5 1 6 "PHI 6" 16 1 16 8 parsed_2mh5 1 7 "PSI 6" 19 1 19 8 parsed_2mh5 1 8 "PHI 7" 22 1 22 8 parsed_2mh5 1 9 "PHI 7" 25 1 25 8 parsed_2mh5 1 10 "PSI 7" 28 1 28 8 parsed_2mh5 1 11 "PSI 9" 31 1 31 8 parsed_2mh5 1 12 "PSI 9" 34 1 34 8 parsed_2mh5 1 13 "PHI 10" 37 1 37 9 parsed_2mh5 1 14 "PHI 11" 40 1 40 9 parsed_2mh5 1 15 "PHI 11" 43 1 43 9 parsed_2mh5 1 16 "PSI 11" 46 1 46 9 parsed_2mh5 1 17 "PHI 12" 49 1 49 9 parsed_2mh5 1 18 "PHI 12" 52 1 52 9 parsed_2mh5 1 19 "PSI 12" 55 1 55 9 parsed_2mh5 1 20 "PSI 14" 58 1 58 9 parsed_2mh5 1 21 "PSI 14" 61 1 61 9 parsed_2mh5 1 22 "PHI 15" 64 1 64 9 parsed_2mh5 1 23 "PHI 16" 67 1 67 9 parsed_2mh5 1 24 "PHI 17" 70 1 70 9 parsed_2mh5 1 25 "PHI 19" 73 1 73 9 parsed_2mh5 1 stop_ save_ save_CNS/XPLOR_distance_constraints_3 _Distance_constraint_list.Sf_category distance_constraints _Distance_constraint_list.Entry_ID parsed_2mh5 _Distance_constraint_list.ID 1 _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_2mh5 1 2 1 . . . parsed_2mh5 1 3 1 . . . parsed_2mh5 1 4 1 . . . parsed_2mh5 1 5 1 . . . parsed_2mh5 1 6 1 . . . parsed_2mh5 1 7 1 . . . parsed_2mh5 1 8 1 . . . parsed_2mh5 1 9 1 . . . parsed_2mh5 1 10 1 . . . parsed_2mh5 1 11 1 . . . parsed_2mh5 1 12 1 . . . parsed_2mh5 1 13 1 . . . parsed_2mh5 1 14 1 . . . parsed_2mh5 1 15 1 . . . parsed_2mh5 1 16 1 . . . parsed_2mh5 1 17 1 . . . parsed_2mh5 1 18 1 . . . parsed_2mh5 1 19 1 . . . parsed_2mh5 1 20 1 . . . parsed_2mh5 1 21 1 . . . parsed_2mh5 1 22 1 . . . parsed_2mh5 1 23 1 . . . parsed_2mh5 1 24 1 . . . parsed_2mh5 1 25 1 . . . parsed_2mh5 1 26 1 . . . parsed_2mh5 1 27 1 . . . parsed_2mh5 1 28 1 . . . parsed_2mh5 1 29 1 . . . parsed_2mh5 1 30 1 . . . parsed_2mh5 1 31 1 . . . parsed_2mh5 1 32 1 . . . parsed_2mh5 1 33 1 . . . parsed_2mh5 1 34 1 . . . parsed_2mh5 1 35 1 . . . parsed_2mh5 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 . . . . . . . . . 22 . HA parsed_2mh5 1 1 1 2 . . . . . . . . . 22 . HB# parsed_2mh5 1 2 1 1 . . . . . . . . . 22 . HA parsed_2mh5 1 2 1 2 . . . . . . . . . 22 . HB# parsed_2mh5 1 3 1 1 . . . . . . . . . 6 . HA parsed_2mh5 1 3 1 2 . . . . . . . . . 6 . HB# parsed_2mh5 1 4 1 1 . . . . . . . . . 6 . HA parsed_2mh5 1 4 1 2 . . . . . . . . . 6 . HB# parsed_2mh5 1 5 1 1 . . . . . . . . . 1 . HA parsed_2mh5 1 5 1 2 . . . . . . . . . 1 . HB parsed_2mh5 1 6 1 1 . . . . . . . . . 2 . HB parsed_2mh5 1 6 1 2 . . . . . . . . . 4 . HE1 parsed_2mh5 1 7 1 1 . . . . . . . . . 9 . HB# parsed_2mh5 1 7 1 2 . . . . . . . . . 22 . HE# parsed_2mh5 1 8 1 1 . . . . . . . . . 9 . HB# parsed_2mh5 1 8 1 2 . . . . . . . . . 22 . HD# parsed_2mh5 1 9 1 1 . . . . . . . . . 4 . HB# parsed_2mh5 1 9 1 2 . . . . . . . . . 4 . HE3 parsed_2mh5 1 10 1 1 . . . . . . . . . 4 . HB# parsed_2mh5 1 10 1 2 . . . . . . . . . 4 . HD1 parsed_2mh5 1 11 1 1 . . . . . . . . . 22 . HA parsed_2mh5 1 11 1 2 . . . . . . . . . 22 . HE# parsed_2mh5 1 12 1 1 . . . . . . . . . 22 . HA parsed_2mh5 1 12 1 2 . . . . . . . . . 22 . HD# parsed_2mh5 1 13 1 1 . . . . . . . . . 4 . HA parsed_2mh5 1 13 1 2 . . . . . . . . . 4 . HE3 parsed_2mh5 1 14 1 1 . . . . . . . . . 4 . HA parsed_2mh5 1 14 1 2 . . . . . . . . . 4 . HE1 parsed_2mh5 1 15 1 1 . . . . . . . . . 4 . HA parsed_2mh5 1 15 1 2 . . . . . . . . . 4 . HD1 parsed_2mh5 1 16 1 1 . . . . . . . . . 2 . HG# parsed_2mh5 1 16 1 2 . . . . . . . . . 4 . HE1 parsed_2mh5 1 17 1 1 . . . . . . . . . 1 . HA parsed_2mh5 1 17 1 2 . . . . . . . . . 1 . HG* parsed_2mh5 1 18 1 1 . . . . . . . . . 6 . HA parsed_2mh5 1 18 1 2 . . . . . . . . . 6 . HD* parsed_2mh5 1 19 1 1 . . . . . . . . . 6 . HA parsed_2mh5 1 19 1 2 . . . . . . . . . 6 . HD* parsed_2mh5 1 20 1 1 . . . . . . . . . 1 . HA parsed_2mh5 1 20 1 2 . . . . . . . . . 1 . HG* parsed_2mh5 1 21 1 1 . . . . . . . . . 2 . HG# parsed_2mh5 1 21 1 2 . . . . . . . . . 4 . HH2 parsed_2mh5 1 22 1 1 . . . . . . . . . 12 . HA parsed_2mh5 1 22 1 2 . . . . . . . . . 12 . HG2* parsed_2mh5 1 23 1 1 . . . . . . . . . 1 . HG* parsed_2mh5 1 23 1 2 . . . . . . . . . 4 . HE1 parsed_2mh5 1 24 1 1 . . . . . . . . . 5 . HB# parsed_2mh5 1 24 1 2 . . . . . . . . . 6 . HD* parsed_2mh5 1 25 1 1 . . . . . . . . . 5 . HB# parsed_2mh5 1 25 1 2 . . . . . . . . . 9 . HG# parsed_2mh5 1 26 1 1 . . . . . . . . . 9 . HG# parsed_2mh5 1 26 1 2 . . . . . . . . . 22 . HD# parsed_2mh5 1 27 1 1 . . . . . . . . . 9 . HG# parsed_2mh5 1 27 1 2 . . . . . . . . . 22 . HE# parsed_2mh5 1 28 1 1 . . . . . . . . . 9 . HD# parsed_2mh5 1 28 1 2 . . . . . . . . . 22 . HD# parsed_2mh5 1 29 1 1 . . . . . . . . . 9 . HD# parsed_2mh5 1 29 1 2 . . . . . . . . . 22 . HE# parsed_2mh5 1 30 1 1 . . . . . . . . . 11 . HA parsed_2mh5 1 30 1 2 . . . . . . . . . 11 . HB# parsed_2mh5 1 31 1 1 . . . . . . . . . 19 . HA parsed_2mh5 1 31 1 2 . . . . . . . . . 19 . HD2# parsed_2mh5 1 32 1 1 . . . . . . . . . 19 . HB# parsed_2mh5 1 32 1 2 . . . . . . . . . 19 . HD2# parsed_2mh5 1 33 1 1 . . . . . . . . . 20 . HA parsed_2mh5 1 33 1 2 . . . . . . . . . 20 . HB# parsed_2mh5 1 34 1 1 . . . . . . . . . 23 . HA parsed_2mh5 1 34 1 2 . . . . . . . . . 23 . HB# parsed_2mh5 1 35 1 1 . . . . . . . . . 23 . HA parsed_2mh5 1 35 1 2 . . . . . . . . . 23 . HB# parsed_2mh5 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 . . . . . 2.40 1.00 2.40 parsed_2mh5 1 2 1 . . . . . 2.40 1.00 2.40 parsed_2mh5 1 3 1 . . . . . 2.40 1.00 2.40 parsed_2mh5 1 4 1 . . . . . 2.40 1.00 2.40 parsed_2mh5 1 5 1 . . . . . 2.90 1.00 2.90 parsed_2mh5 1 6 1 . . . . . 3.86 1.00 3.86 parsed_2mh5 1 7 1 . . . . . 8.50 1.00 8.50 parsed_2mh5 1 8 1 . . . . . 8.50 1.00 8.50 parsed_2mh5 1 9 1 . . . . . 3.28 1.00 3.28 parsed_2mh5 1 10 1 . . . . . 3.59 1.00 3.59 parsed_2mh5 1 11 1 . . . . . 6.29 1.00 6.29 parsed_2mh5 1 12 1 . . . . . 5.45 1.00 5.45 parsed_2mh5 1 13 1 . . . . . 5.50 1.00 5.50 parsed_2mh5 1 14 1 . . . . . 4.63 1.00 4.63 parsed_2mh5 1 15 1 . . . . . 5.50 1.00 5.50 parsed_2mh5 1 16 1 . . . . . 5.81 1.00 5.81 parsed_2mh5 1 17 1 . . . . . 3.80 1.00 3.80 parsed_2mh5 1 18 1 . . . . . 3.43 1.00 3.43 parsed_2mh5 1 19 1 . . . . . 3.43 1.00 3.43 parsed_2mh5 1 20 1 . . . . . 3.80 1.00 3.80 parsed_2mh5 1 21 1 . . . . . 3.98 1.00 3.98 parsed_2mh5 1 22 1 . . . . . 3.43 1.00 3.43 parsed_2mh5 1 23 1 . . . . . 6.43 1.00 6.43 parsed_2mh5 1 24 1 . . . . . 4.62 1.00 4.62 parsed_2mh5 1 25 1 . . . . . 3.05 1.00 3.05 parsed_2mh5 1 26 1 . . . . . 5.15 1.00 5.15 parsed_2mh5 1 27 1 . . . . . 5.85 1.00 5.85 parsed_2mh5 1 28 1 . . . . . 5.84 1.00 5.84 parsed_2mh5 1 29 1 . . . . . 5.65 1.00 5.65 parsed_2mh5 1 30 1 . . . . . 2.31 1.00 2.31 parsed_2mh5 1 31 1 . . . . . 3.88 1.00 3.88 parsed_2mh5 1 32 1 . . . . . 3.20 1.00 3.20 parsed_2mh5 1 33 1 . . . . . 2.31 1.00 2.31 parsed_2mh5 1 34 1 . . . . . 2.34 1.00 2.34 parsed_2mh5 1 35 1 . . . . . 2.34 1.00 2.34 parsed_2mh5 1 stop_ save_ save_CNS/XPLOR_distance_constraints_4 _Distance_constraint_list.Sf_category distance_constraints _Distance_constraint_list.Entry_ID parsed_2mh5 _Distance_constraint_list.ID 2 _Distance_constraint_list.Constraint_type PRE _Distance_constraint_list.Constraint_file_ID 1 _Distance_constraint_list.Block_ID 4 _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_2mh5 2 2 1 . . . parsed_2mh5 2 3 1 . . . parsed_2mh5 2 4 1 . . . parsed_2mh5 2 5 1 . . . parsed_2mh5 2 6 1 . . . parsed_2mh5 2 7 1 . . . parsed_2mh5 2 8 1 . . . parsed_2mh5 2 9 1 . . . parsed_2mh5 2 10 1 . . . parsed_2mh5 2 11 1 . . . parsed_2mh5 2 12 1 . . . parsed_2mh5 2 13 1 . . . parsed_2mh5 2 14 1 . . . parsed_2mh5 2 15 1 . . . parsed_2mh5 2 16 1 . . . parsed_2mh5 2 17 1 . . . parsed_2mh5 2 18 1 . . . parsed_2mh5 2 19 1 . . . parsed_2mh5 2 20 1 . . . parsed_2mh5 2 21 1 . . . parsed_2mh5 2 22 1 . . . parsed_2mh5 2 23 1 . . . parsed_2mh5 2 24 1 . . . parsed_2mh5 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_2mh5 2 1 1 2 . . . . . . . . . 100 . X parsed_2mh5 2 2 1 1 . . . . . . . . . 2 . HB parsed_2mh5 2 2 1 2 . . . . . . . . . 100 . X parsed_2mh5 2 3 1 1 . . . . . . . . . 2 . HG# parsed_2mh5 2 3 1 2 . . . . . . . . . 100 . X parsed_2mh5 2 4 1 1 . . . . . . . . . 4 . HB# parsed_2mh5 2 4 1 2 . . . . . . . . . 100 . X parsed_2mh5 2 5 1 1 . . . . . . . . . 5 . HB# parsed_2mh5 2 5 1 2 . . . . . . . . . 100 . X parsed_2mh5 2 6 1 1 . . . . . . . . . 6 . HA parsed_2mh5 2 6 1 2 . . . . . . . . . 100 . X parsed_2mh5 2 7 1 1 . . . . . . . . . 6 . HB# parsed_2mh5 2 7 1 2 . . . . . . . . . 100 . X parsed_2mh5 2 8 1 1 . . . . . . . . . 9 . HA parsed_2mh5 2 8 1 2 . . . . . . . . . 100 . X parsed_2mh5 2 9 1 1 . . . . . . . . . 9 . HD# parsed_2mh5 2 9 1 2 . . . . . . . . . 100 . X parsed_2mh5 2 10 1 1 . . . . . . . . . 11 . HA parsed_2mh5 2 10 1 2 . . . . . . . . . 100 . X parsed_2mh5 2 11 1 1 . . . . . . . . . 11 . HB# parsed_2mh5 2 11 1 2 . . . . . . . . . 100 . X parsed_2mh5 2 12 1 1 . . . . . . . . . 12 . HB parsed_2mh5 2 12 1 2 . . . . . . . . . 100 . X parsed_2mh5 2 13 1 1 . . . . . . . . . 17 . HA# parsed_2mh5 2 13 1 2 . . . . . . . . . 100 . X parsed_2mh5 2 14 1 1 . . . . . . . . . 20 . HA parsed_2mh5 2 14 1 2 . . . . . . . . . 100 . X parsed_2mh5 2 15 1 1 . . . . . . . . . 20 . HB# parsed_2mh5 2 15 1 2 . . . . . . . . . 100 . X parsed_2mh5 2 16 1 1 . . . . . . . . . 21 . HA parsed_2mh5 2 16 1 2 . . . . . . . . . 100 . X parsed_2mh5 2 17 1 1 . . . . . . . . . 21 . HB# parsed_2mh5 2 17 1 2 . . . . . . . . . 100 . X parsed_2mh5 2 18 1 1 . . . . . . . . . 22 . HA parsed_2mh5 2 18 1 2 . . . . . . . . . 100 . X parsed_2mh5 2 19 1 1 . . . . . . . . . 22 . HB# parsed_2mh5 2 19 1 2 . . . . . . . . . 100 . X parsed_2mh5 2 20 1 1 . . . . . . . . . 22 . HD# parsed_2mh5 2 20 1 2 . . . . . . . . . 100 . X parsed_2mh5 2 21 1 1 . . . . . . . . . 23 . HA parsed_2mh5 2 21 1 2 . . . . . . . . . 100 . X parsed_2mh5 2 22 1 1 . . . . . . . . . 23 . HB# parsed_2mh5 2 22 1 2 . . . . . . . . . 100 . X parsed_2mh5 2 23 1 1 . . . . . . . . . 24 . HA parsed_2mh5 2 23 1 2 . . . . . . . . . 100 . X parsed_2mh5 2 24 1 1 . . . . . . . . . 24 . HB# parsed_2mh5 2 24 1 2 . . . . . . . . . 100 . X parsed_2mh5 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 . . . . . 21.98 20.98 22.98 parsed_2mh5 2 2 1 . . . . . 20.96 19.96 21.96 parsed_2mh5 2 3 1 . . . . . 20.01 19.01 21.01 parsed_2mh5 2 4 1 . . . . . 18.10 17.10 19.10 parsed_2mh5 2 5 1 . . . . . 17.70 16.20 19.20 parsed_2mh5 2 6 1 . . . . . 19.15 18.15 20.15 parsed_2mh5 2 7 1 . . . . . 17.35 15.85 18.85 parsed_2mh5 2 8 1 . . . . . 22.65 21.65 23.65 parsed_2mh5 2 9 1 . . . . . 21.36 19.86 22.86 parsed_2mh5 2 10 1 . . . . . 22.33 21.33 23.33 parsed_2mh5 2 11 1 . . . . . 22.42 20.92 23.92 parsed_2mh5 2 12 1 . . . . . 22.60 22.60 121.60 parsed_2mh5 2 13 1 . . . . . 22.60 22.60 121.60 parsed_2mh5 2 14 1 . . . . . 22.60 22.60 121.60 parsed_2mh5 2 15 1 . . . . . 22.60 22.60 121.60 parsed_2mh5 2 16 1 . . . . . 22.60 22.60 121.60 parsed_2mh5 2 17 1 . . . . . 22.60 22.60 121.60 parsed_2mh5 2 18 1 . . . . . 22.60 22.60 121.60 parsed_2mh5 2 19 1 . . . . . 22.23 22.23 121.23 parsed_2mh5 2 20 1 . . . . . 22.60 22.60 121.60 parsed_2mh5 2 21 1 . . . . . 22.30 22.30 121.30 parsed_2mh5 2 22 1 . . . . . 22.60 22.60 121.60 parsed_2mh5 2 23 1 . . . . . 22.60 22.60 121.60 parsed_2mh5 2 24 1 . . . . . 22.60 22.60 121.60 parsed_2mh5 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 ; The following coordinates for the ANI pseudo atoms define an alignment frame that is important to the interpretation of some of the constraint data (RDCs). However, according to PDB policy these coordinates are not included in the PDB file. from here on contraints derived by PREs from atoms to the micelle center (introduced as pseudoatom X res ANI 100) Each model's ANI - one per model HETATM 282 X ANI A 100 0.658 -1.728 -12.395 1.00 25.00 X HETATM 4530 X ANI A 100 -3.144 -5.979 -10.420 1.00 25.00 X HETATM 8778 X ANI A 100 -5.421 -8.439 3.294 1.00 25.00 X HETATM13026 X ANI A 100 2.242 5.163 -13.644 1.00 25.00 X HETATM17274 X ANI A 100 -4.928 -5.530 6.243 1.00 25.00 X HETATM21522 X ANI A 100 -10.189 -12.240 1.684 1.00 25.00 X HETATM25770 X ANI A 100 -3.620 -3.494 -15.010 1.00 25.00 X HETATM30018 X ANI A 100 -9.734 -11.513 -0.407 1.00 25.00 X HETATM34266 X ANI A 100 -6.829 -10.165 -6.194 1.00 25.00 X HETATM38514 X ANI A 100 -0.601 -3.346 -5.042 1.00 25.00 X HETATM42762 X ANI A 100 -0.327 -3.275 0.567 1.00 25.00 X HETATM47010 X ANI A 100 -9.632 -11.160 -0.310 1.00 25.00 X HETATM51258 X ANI A 100 -2.049 -5.644 0.467 1.00 25.00 X HETATM55506 X ANI A 100 -9.965 -12.059 -1.858 1.00 25.00 X HETATM59754 X ANI A 100 -1.455 -5.645 0.303 1.00 25.00 X HETATM64002 X ANI A 100 -6.958 -10.464 -6.829 1.00 25.00 X HETATM68250 X ANI A 100 -20.780 2.127 17.638 1.00 25.00 X HETATM72498 X ANI A 100 -9.605 -11.537 -8.639 1.00 25.00 X HETATM76746 X ANI A 100 -0.327 -3.276 0.567 1.00 25.00 X HETATM80994 X ANI A 100 -2.063 -4.758 1.872 1.00 25.00 X ; 1 1 26 80 parsed_2mh5 2 2 "UPL+ LOL" 29 77 29 87 parsed_2mh5 2 3 "UPL+ LOL" 30 77 30 87 parsed_2mh5 2 4 "UPL+ LOL" 31 77 31 87 parsed_2mh5 2 5 "UPL+ LOL" 32 77 32 87 parsed_2mh5 2 6 "UPL+ LOL" 33 77 33 88 parsed_2mh5 2 7 "UPL+ LOL" 34 77 34 87 parsed_2mh5 2 8 "UPL+ LOL" 35 77 35 88 parsed_2mh5 2 9 "UPL+ LOL" 36 77 36 87 parsed_2mh5 2 10 "UPL+ LOL" 37 77 37 88 parsed_2mh5 2 11 "UPL+ LOL" 38 77 38 87 parsed_2mh5 2 12 ; UPL+ LOL from here on pure lol (outside micelle) ; 39 77 40 42 parsed_2mh5 2 13 lol 41 77 41 83 parsed_2mh5 2 14 lol 42 77 42 83 parsed_2mh5 2 15 lol 43 77 43 83 parsed_2mh5 2 16 lol 44 77 44 83 parsed_2mh5 2 17 lol 45 77 45 83 parsed_2mh5 2 18 lol 46 77 46 83 parsed_2mh5 2 19 lol 47 77 47 83 parsed_2mh5 2 20 lol 48 77 48 83 parsed_2mh5 2 21 lol 49 77 49 83 parsed_2mh5 2 22 lol 50 77 50 83 parsed_2mh5 2 23 lol 51 77 51 83 parsed_2mh5 2 24 lol 52 77 52 83 parsed_2mh5 2 25 lol 53 77 53 83 parsed_2mh5 2 stop_ save_
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