NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | item_count |
39307 | 1sxe | 5399 | cing | 2-parsed | STAR | entry | full | 239 |
data_1sxe_MR_file_constraints save_Conversion_project _Study_list.Sf_category study_list _Study_list.Entry_ID parsed_1sxe _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_1sxe 1 stop_ save_ save_entry_information _Entry.Sf_category entry_information _Entry.ID parsed_1sxe _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 1sxe "Master copy" parsed_1sxe stop_ save_ save_global_Org_file_characteristics _Constraint_stat_list.Sf_category constraint_statistics _Constraint_stat_list.Entry_ID parsed_1sxe _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 1sxe.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1sxe 1 1 1sxe.mr . . XPLOR/CNS 2 "dihedral angle" "Not applicable" "Not applicable" 8 parsed_1sxe 1 1 1sxe.mr . . XPLOR/CNS 3 "dihedral angle" "Not applicable" "Not applicable" 105 parsed_1sxe 1 1 1sxe.mr . . XPLOR/CNS 4 peak "Not applicable" "Not applicable" 0 parsed_1sxe 1 1 1sxe.mr . . XPLOR/CNS 5 distance "hydrogen bond" simple 28 parsed_1sxe 1 1 1sxe.mr . . XPLOR/CNS 6 distance NOE simple 98 parsed_1sxe 1 1 1sxe.mr . . XPLOR/CNS 7 peak "Not applicable" "Not applicable" 0 parsed_1sxe 1 1 1sxe.mr . . XPLOR/CNS 8 peak "Not applicable" "Not applicable" 0 parsed_1sxe 1 1 1sxe.mr . . "MR format" 9 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1sxe 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_1sxe _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 TRANSCRIPTION, SIGNALING PROTEIN 30-MAR-04 1SXE *TITLE THE SOLUTION STRUCTURE OF THE POINTED (PNT) DOMAIN FROM THE *TITLE 2 TRANSCRITION FACTOR ERG *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: TRANSCRIPTIONAL REGULATOR ERG; *COMPND 3 CHAIN: A; *COMPND 4 FRAGMENT: PNT DOMAIN; *COMPND 5 SYNONYM: TRANSFORMING PROTEIN ERG; *COMPND 6 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; *SOURCE 3 ORGANISM_COMMON: HUMAN; *SOURCE 4 GENE: ERG; *SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; *SOURCE 6 EXPRESSION_SYSTEM_COMMON: BACTERIA; *SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21(DE3); *SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; *SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PET28 *KEYWDS ALPHA HELICAL *EXPDTA NMR, 14 STRUCTURES *AUTHOR C.D.MACKERETH, M.SCHAERPF, L.N.GENTILE, S.E.MACINTOSH, *AUTHOR 2 C.M.SLUPSKY, L.P.MCINTOSH *REVDAT 1 21-SEP-04 1SXE 0 ; save_ save_CNS/XPLOR_dihedral_2 _Torsion_angle_constraint_list.Sf_category torsion_angle_constraints _Torsion_angle_constraint_list.Entry_ID parsed_1sxe _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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.000 -30.000 . . 23 . N . 23 . CA . 23 . CB . 23 . CG1 parsed_1sxe 1 2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.000 210.000 . . 35 . N . 35 . CA . 35 . CB . 35 . CG1 parsed_1sxe 1 3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.000 210.000 . . 50 . N . 50 . CA . 50 . CB . 50 . CG1 parsed_1sxe 1 4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.000 90.000 . . 28 . N . 28 . CA . 28 . CB . 28 . OG1 parsed_1sxe 1 5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.000 90.000 . . 32 . N . 32 . CA . 32 . CB . 32 . OG1 parsed_1sxe 1 6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.000 90.000 . . 68 . N . 68 . CA . 68 . CB . 68 . OG1 parsed_1sxe 1 7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.000 -30.000 . . 59 . N . 59 . CA . 59 . CB . 59 . CG1 parsed_1sxe 1 8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.000 -30.000 . . 83 . N . 83 . CA . 83 . CB . 83 . CG1 parsed_1sxe 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 ; chi1_dihedral from long range cg-n, cg-co Valines -- Val21 has complete rotamer averaging, Val43 is between -60/180 ; 1 2 2 75 parsed_1sxe 1 2 CHI1 4 82 4 87 parsed_1sxe 1 3 CHI1 6 82 6 87 parsed_1sxe 1 4 ; CHI1 Threonines -- Thr15,16,76 probably 60, Thr94 complete rotamer averaging ; 8 82 9 73 parsed_1sxe 1 5 CHI1 11 81 11 86 parsed_1sxe 1 6 CHI1 13 81 13 86 parsed_1sxe 1 7 ; CHI1 Isoleucines -- Ile22,53 rotamer averaging ; 15 81 16 43 parsed_1sxe 1 8 CHI1 18 82 18 87 parsed_1sxe 1 9 CHI1 20 82 21 2 parsed_1sxe 1 stop_ save_ save_CNS/XPLOR_dihedral_3 _Torsion_angle_constraint_list.Sf_category torsion_angle_constraints _Torsion_angle_constraint_list.Entry_ID parsed_1sxe _Torsion_angle_constraint_list.ID 2 _Torsion_angle_constraint_list.Constraint_file_ID 1 _Torsion_angle_constraint_list.Block_ID 3 _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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -158.000 -38.000 . . 20 . C . 21 . N . 21 . CA . 21 . C parsed_1sxe 2 2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -122.000 -2.000 . . 23 . C . 24 . N . 24 . CA . 24 . C parsed_1sxe 2 3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -92.000 -32.000 . . 24 . C . 25 . N . 25 . CA . 25 . C parsed_1sxe 2 4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -121.000 -1.000 . . 26 . C . 27 . N . 27 . CA . 27 . C parsed_1sxe 2 5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -99.000 -39.000 . . 27 . C . 28 . N . 28 . CA . 28 . C parsed_1sxe 2 6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -147.000 -27.000 . . 29 . C . 30 . N . 30 . CA . 30 . C parsed_1sxe 2 7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -121.000 -61.000 . . 30 . C . 31 . N . 31 . CA . 31 . C parsed_1sxe 2 8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -93.000 -33.000 . . 31 . C . 32 . N . 32 . CA . 32 . C parsed_1sxe 2 9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -95.000 -35.000 . . 32 . C . 33 . N . 33 . CA . 33 . C parsed_1sxe 2 10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -93.000 -33.000 . . 33 . C . 34 . N . 34 . CA . 34 . C parsed_1sxe 2 11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -92.000 -32.000 . . 34 . C . 35 . N . 35 . CA . 35 . C parsed_1sxe 2 12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -93.000 -33.000 . . 35 . C . 36 . N . 36 . CA . 36 . C parsed_1sxe 2 13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -94.000 -34.000 . . 36 . C . 37 . N . 37 . CA . 37 . C parsed_1sxe 2 14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -97.000 -37.000 . . 37 . C . 38 . N . 38 . CA . 38 . C parsed_1sxe 2 15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -94.000 -34.000 . . 38 . C . 39 . N . 39 . CA . 39 . C parsed_1sxe 2 16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -94.000 -34.000 . . 39 . C . 40 . N . 40 . CA . 40 . C parsed_1sxe 2 17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -98.000 -38.000 . . 40 . C . 41 . N . 41 . CA . 41 . C parsed_1sxe 2 18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -91.000 -31.000 . . 41 . C . 42 . N . 42 . CA . 42 . C parsed_1sxe 2 19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -96.000 -36.000 . . 42 . C . 43 . N . 43 . CA . 43 . C parsed_1sxe 2 20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -93.000 -33.000 . . 43 . C . 44 . N . 44 . CA . 44 . C parsed_1sxe 2 21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -95.000 -35.000 . . 44 . C . 45 . N . 45 . CA . 45 . C parsed_1sxe 2 22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -128.000 -68.000 . . 45 . C . 46 . N . 46 . CA . 46 . C parsed_1sxe 2 23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0.000 120.000 . . 46 . C . 47 . N . 47 . CA . 47 . C parsed_1sxe 2 24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -111.000 -21.000 . . 48 . C . 49 . N . 49 . CA . 49 . C parsed_1sxe 2 25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -135.000 -45.000 . . 50 . C . 51 . N . 51 . CA . 51 . C parsed_1sxe 2 26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -118.000 -58.000 . . 51 . C . 52 . N . 52 . CA . 52 . C parsed_1sxe 2 27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -91.000 -31.000 . . 52 . C . 53 . N . 53 . CA . 53 . C parsed_1sxe 2 28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -93.000 -33.000 . . 53 . C . 54 . N . 54 . CA . 54 . C parsed_1sxe 2 29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -98.000 -38.000 . . 54 . C . 55 . N . 55 . CA . 55 . C parsed_1sxe 2 30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -130.000 -70.000 . . 55 . C . 56 . N . 56 . CA . 56 . C parsed_1sxe 2 31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -151.000 -31.000 . . 57 . C . 58 . N . 58 . CA . 58 . C parsed_1sxe 2 32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -128.000 -38.000 . . 58 . C . 59 . N . 59 . CA . 59 . C parsed_1sxe 2 33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -182.000 -62.000 . . 59 . C . 60 . N . 60 . CA . 60 . C parsed_1sxe 2 34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -95.000 -35.000 . . 60 . C . 61 . N . 61 . CA . 61 . C parsed_1sxe 2 35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -94.000 -34.000 . . 61 . C . 62 . N . 62 . CA . 62 . C parsed_1sxe 2 36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -95.000 -35.000 . . 62 . C . 63 . N . 63 . CA . 63 . C parsed_1sxe 2 37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -94.000 -34.000 . . 63 . C . 64 . N . 64 . CA . 64 . C parsed_1sxe 2 38 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -96.000 -36.000 . . 64 . C . 65 . N . 65 . CA . 65 . C parsed_1sxe 2 39 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -138.000 -78.000 . . 67 . C . 68 . N . 68 . CA . 68 . C parsed_1sxe 2 40 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -91.000 -31.000 . . 68 . C . 69 . N . 69 . CA . 69 . C parsed_1sxe 2 41 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -94.000 -34.000 . . 69 . C . 70 . N . 70 . CA . 70 . C parsed_1sxe 2 42 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -94.000 -34.000 . . 70 . C . 71 . N . 71 . CA . 71 . C parsed_1sxe 2 43 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -93.000 -33.000 . . 71 . C . 72 . N . 72 . CA . 72 . C parsed_1sxe 2 44 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -97.000 -37.000 . . 72 . C . 73 . N . 73 . CA . 73 . C parsed_1sxe 2 45 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -126.000 -6.000 . . 73 . C . 74 . N . 74 . CA . 74 . C parsed_1sxe 2 46 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -93.000 -33.000 . . 80 . C . 81 . N . 81 . CA . 81 . C parsed_1sxe 2 47 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -92.000 -32.000 . . 81 . C . 82 . N . 82 . CA . 82 . C parsed_1sxe 2 48 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -97.000 -37.000 . . 82 . C . 83 . N . 83 . CA . 83 . C parsed_1sxe 2 49 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -93.000 -33.000 . . 83 . C . 84 . N . 84 . CA . 84 . C parsed_1sxe 2 50 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -94.000 -34.000 . . 84 . C . 85 . N . 85 . CA . 85 . C parsed_1sxe 2 51 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -93.000 -33.000 . . 85 . C . 86 . N . 86 . CA . 86 . C parsed_1sxe 2 52 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -95.000 -35.000 . . 86 . C . 87 . N . 87 . CA . 87 . C parsed_1sxe 2 53 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -93.000 -33.000 . . 87 . C . 88 . N . 88 . CA . 88 . C parsed_1sxe 2 54 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -92.000 -32.000 . . 88 . C . 89 . N . 89 . CA . 89 . C parsed_1sxe 2 55 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -95.000 -35.000 . . 89 . C . 90 . N . 90 . CA . 90 . C parsed_1sxe 2 56 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -92.000 -32.000 . . 90 . C . 91 . N . 91 . CA . 91 . C parsed_1sxe 2 57 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -95.000 -35.000 . . 91 . C . 92 . N . 92 . CA . 92 . C parsed_1sxe 2 58 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -116.000 -56.000 . . 92 . C . 93 . N . 93 . CA . 93 . C parsed_1sxe 2 59 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 80.000 200.000 . . 24 . N . 24 . CA . 24 . C . 25 . N parsed_1sxe 2 60 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -84.000 6.000 . . 28 . N . 28 . CA . 28 . C . 29 . N parsed_1sxe 2 61 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 78.000 198.000 . . 30 . N . 30 . CA . 30 . C . 31 . N parsed_1sxe 2 62 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 108.000 228.000 . . 31 . N . 31 . CA . 31 . C . 32 . N parsed_1sxe 2 63 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -63.000 -3.000 . . 32 . N . 32 . CA . 32 . C . 33 . N parsed_1sxe 2 64 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -71.000 -11.000 . . 33 . N . 33 . CA . 33 . C . 34 . N parsed_1sxe 2 65 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -77.000 -17.000 . . 34 . N . 34 . CA . 34 . C . 35 . N parsed_1sxe 2 66 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -74.000 -14.000 . . 35 . N . 35 . CA . 35 . C . 36 . N parsed_1sxe 2 67 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -71.000 -11.000 . . 36 . N . 36 . CA . 36 . C . 37 . N parsed_1sxe 2 68 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -74.000 -14.000 . . 37 . N . 37 . CA . 37 . C . 38 . N parsed_1sxe 2 69 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -72.000 -12.000 . . 38 . N . 38 . CA . 38 . C . 39 . N parsed_1sxe 2 70 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -72.000 -12.000 . . 39 . N . 39 . CA . 39 . C . 40 . N parsed_1sxe 2 71 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -72.000 -12.000 . . 40 . N . 40 . CA . 40 . C . 41 . N parsed_1sxe 2 72 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -72.000 -12.000 . . 41 . N . 41 . CA . 41 . C . 42 . N parsed_1sxe 2 73 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.000 -10.000 . . 42 . N . 42 . CA . 42 . C . 43 . N parsed_1sxe 2 74 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.000 -10.000 . . 43 . N . 43 . CA . 43 . C . 44 . N parsed_1sxe 2 75 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -71.000 -11.000 . . 44 . N . 44 . CA . 44 . C . 45 . N parsed_1sxe 2 76 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -64.000 -4.000 . . 45 . N . 45 . CA . 45 . C . 46 . N parsed_1sxe 2 77 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -24.000 36.000 . . 46 . N . 46 . CA . 46 . C . 47 . N parsed_1sxe 2 78 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -17.000 73.000 . . 47 . N . 47 . CA . 47 . C . 48 . N parsed_1sxe 2 79 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 82.000 172.000 . . 51 . N . 51 . CA . 51 . C . 52 . N parsed_1sxe 2 80 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -54.000 36.000 . . 56 . N . 56 . CA . 56 . C . 57 . N parsed_1sxe 2 81 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 76.000 196.000 . . 59 . N . 59 . CA . 59 . C . 60 . N parsed_1sxe 2 82 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -65.000 -5.000 . . 61 . N . 61 . CA . 61 . C . 62 . N parsed_1sxe 2 83 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -73.000 -13.000 . . 62 . N . 62 . CA . 62 . C . 63 . N parsed_1sxe 2 84 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -71.000 -11.000 . . 63 . N . 63 . CA . 63 . C . 64 . N parsed_1sxe 2 85 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -72.000 -12.000 . . 64 . N . 64 . CA . 64 . C . 65 . N parsed_1sxe 2 86 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -67.000 -7.000 . . 65 . N . 65 . CA . 65 . C . 66 . N parsed_1sxe 2 87 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 125.000 215.000 . . 68 . N . 68 . CA . 68 . C . 69 . N parsed_1sxe 2 88 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -67.000 -7.000 . . 69 . N . 69 . CA . 69 . C . 70 . N parsed_1sxe 2 89 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -68.000 -8.000 . . 70 . N . 70 . CA . 70 . C . 71 . N parsed_1sxe 2 90 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -72.000 -12.000 . . 71 . N . 71 . CA . 71 . C . 72 . N parsed_1sxe 2 91 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.000 -10.000 . . 72 . N . 72 . CA . 72 . C . 73 . N parsed_1sxe 2 92 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -65.000 -5.000 . . 73 . N . 73 . CA . 73 . C . 74 . N parsed_1sxe 2 93 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -58.000 2.000 . . 74 . N . 74 . CA . 74 . C . 75 . N parsed_1sxe 2 94 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -74.000 -14.000 . . 81 . N . 81 . CA . 81 . C . 82 . N parsed_1sxe 2 95 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -73.000 -13.000 . . 82 . N . 82 . CA . 82 . C . 83 . N parsed_1sxe 2 96 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -72.000 -12.000 . . 83 . N . 83 . CA . 83 . C . 84 . N parsed_1sxe 2 97 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -71.000 -11.000 . . 84 . N . 84 . CA . 84 . C . 85 . N parsed_1sxe 2 98 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -73.000 -13.000 . . 85 . N . 85 . CA . 85 . C . 86 . N parsed_1sxe 2 99 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -69.000 -9.000 . . 86 . N . 86 . CA . 86 . C . 87 . N parsed_1sxe 2 100 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -74.000 -14.000 . . 87 . N . 87 . CA . 87 . C . 88 . N parsed_1sxe 2 101 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -71.000 -11.000 . . 88 . N . 88 . CA . 88 . C . 89 . N parsed_1sxe 2 102 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -74.000 -14.000 . . 89 . N . 89 . CA . 89 . C . 90 . N parsed_1sxe 2 103 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -68.000 -8.000 . . 90 . N . 90 . CA . 90 . C . 91 . N parsed_1sxe 2 104 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -67.000 -7.000 . . 91 . N . 91 . CA . 91 . C . 92 . N parsed_1sxe 2 105 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -63.000 -3.000 . . 92 . N . 92 . CA . 92 . C . 93 . N parsed_1sxe 2 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 ; phi_angles -- average of TALOS and SHIFTOR (J is also noted) helices ; 1 1 2 9 parsed_1sxe 2 2 ; PHI --just TALOS assign ( resid 21 and name C ) ( resid 22 and name N ) ( resid 22 and name CA ) ( resid 22 and name C ) 1.000 -84.000 30.000 2 !PHI J=8.7 -- not great TALOS/SHIFTOR assign ( resid 22 and name C ) ( resid 23 and name N ) ( resid 23 and name CA ) ( resid 23 and name C ) 1.000 -116.000 30.000 2 !PHI -- bad ; 4 80 8 93 parsed_1sxe 2 3 "PHI -- just SHIFTOR" 10 80 10 100 parsed_1sxe 2 4 ; PHI J=4.5 -- just SHIFTOR assign ( resid 25 and name C ) ( resid 26 and name N ) ( resid 26 and name CA ) ( resid 26 and name C ) 1.000 -118.000 30.000 2 !PHI J=8.6 -- good agreement, but bad confidence... ; 12 80 14 133 parsed_1sxe 2 5 "PHI -- just SHIFTOR" 16 80 16 100 parsed_1sxe 2 6 ; PHI J=6.7 assign ( resid 28 and name C ) ( resid 29 and name N ) ( resid 29 and name CA ) ( resid 29 and name C ) 1.000 -90.000 30.000 2 !PHI J=11.7 -- too much disagreement ; 18 80 20 117 parsed_1sxe 2 7 "PHI J=4.0 -- just TALOS" 22 80 22 104 parsed_1sxe 2 8 "PHI J=8.9 -- good" 24 80 24 98 parsed_1sxe 2 9 "PHI J=4.5 a-helix" 26 80 26 98 parsed_1sxe 2 10 "PHI J=6.5 a-helix" 28 80 28 98 parsed_1sxe 2 11 "PHI J=5.6 a-helix" 30 80 30 98 parsed_1sxe 2 12 "PHI J=4.4 a-helix" 32 80 32 98 parsed_1sxe 2 13 "PHI a-helix" 34 80 34 92 parsed_1sxe 2 14 "PHI a-helix" 36 80 36 92 parsed_1sxe 2 15 "PHI J=4.8 a-helix" 38 80 38 98 parsed_1sxe 2 16 "PHI J=4.2 a-helix" 40 80 40 98 parsed_1sxe 2 17 "PHI J=4.5 a-helix" 42 80 42 98 parsed_1sxe 2 18 "PHI a-helix" 44 80 44 92 parsed_1sxe 2 19 "PHI J=4.4 a-helix" 46 80 46 98 parsed_1sxe 2 20 "PHI J=4.1 a-helix" 48 80 48 98 parsed_1sxe 2 21 "PHI J=7.4 -- good" 50 80 50 98 parsed_1sxe 2 22 "PHI -- good" 52 80 52 92 parsed_1sxe 2 23 "PHI J=9.2 -- good" 54 80 54 98 parsed_1sxe 2 24 ; PHI J=7.6 -- good, but variable assign ( resid 47 and name C ) ( resid 48 and name N ) ( resid 48 and name CA ) ( resid 48 and name C ) 1.000 -102.000 30.000 2 !PHI - bad ; 56 79 58 92 parsed_1sxe 2 25 ; PHI -- just SHIFTOR assign ( resid 49 and name C ) ( resid 50 and name N ) ( resid 50 and name CA ) ( resid 50 and name C ) 1.000 -80.000 30.000 2 !PHI -- bad ; 60 80 62 92 parsed_1sxe 2 26 "PHI -- just TALOS" 64 80 64 98 parsed_1sxe 2 27 "PHI J=9.0 -- good" 66 80 66 98 parsed_1sxe 2 28 "PHI J=4.5 -- helix?" 68 80 68 100 parsed_1sxe 2 29 "PHI -- helix?" 70 80 70 94 parsed_1sxe 2 30 "PHI J=6.2 -- helix?" 72 80 72 100 parsed_1sxe 2 31 ; PHI J=9.9 -- all agree, use TALOS (better confidence) assign ( resid 56 and name C ) ( resid 57 and name N ) ( resid 57 and name CA ) ( resid 57 and name C ) 1.000 -63.000 30.000 2 !PHI J=3.1 -- don't agreee ; 74 81 76 107 parsed_1sxe 2 32 "PHI J=9.7 -- only SHIFTOR" 78 80 78 106 parsed_1sxe 2 33 "PHI J=9.4 -- good TALOS" 80 80 80 104 parsed_1sxe 2 34 "PHI J=9.8 -- just TALOS" 82 81 82 105 parsed_1sxe 2 35 "PHI J=6.2 a-helix" 84 80 84 98 parsed_1sxe 2 36 "PHI J=4.7 a-helix" 86 80 86 98 parsed_1sxe 2 37 "PHI a-helix" 88 80 88 92 parsed_1sxe 2 38 "PHI J=3.4 a-helix" 90 80 90 98 parsed_1sxe 2 39 ; PHI J=5.5 a-helix assign ( resid 65 and name C ) ( resid 66 and name N ) ( resid 66 and name CA ) ( resid 66 and name C ) 1.000 -84.000 30.000 2 !PHI J=9.9 -- good SHIFTOR, bad TALOS, J doesn't agree assign ( resid 66 and name C ) ( resid 67 and name N ) ( resid 67 and name CA ) ( resid 67 and name C ) 1.000 -78.000 30.000 2 !PHI J=5.4 -- bad SHIFTOR, TALOS J? ; 92 80 96 117 parsed_1sxe 2 40 "PHI J=9.3 -- just TALOS (but SHIFTOR agrees)" 98 81 98 126 parsed_1sxe 2 41 "PHI J=3.7 a-helix" 100 80 100 98 parsed_1sxe 2 42 "PHI J=4.6 a-helix" 102 80 102 98 parsed_1sxe 2 43 "PHI a-helix" 104 80 104 92 parsed_1sxe 2 44 "PHI J=5.3 a-helix" 106 80 106 98 parsed_1sxe 2 45 "PHI J=4.9 a-helix" 108 80 108 98 parsed_1sxe 2 46 ; PHI J=7.5 -- not 'quite' helix assign ( resid 74 and name C ) ( resid 75 and name N ) ( resid 75 and name CA ) ( resid 75 and name C ) 1.000 -94.000 30.000 2 !PHI J=11.9 -- not good agreement or confidence assign ( resid 75 and name C ) ( resid 76 and name N ) ( resid 76 and name CA ) ( resid 76 and name C ) 1.000 -126.000 45.000 2 !PHI J=8.2 -- good prediction, some variance assign ( resid 76 and name C ) ( resid 77 and name N ) ( resid 77 and name CA ) ( resid 77 and name C ) 1.000 -80.000 30.000 2 !PHI -- too much variation assign ( resid 77 and name C ) ( resid 78 and name N ) ( resid 78 and name CA ) ( resid 78 and name C ) 1.000 -61.000 30.000 2 !PHI -- weak? could maybe include... assign ( resid 78 and name C ) ( resid 79 and name N ) ( resid 79 and name CA ) ( resid 79 and name C ) 1.000 -63.000 30.000 2 !PHI -- weak? could maybe include.. assign ( resid 79 and name C ) ( resid 80 and name N ) ( resid 80 and name CA ) ( resid 80 and name C ) 1.000 -67.000 30.000 2 !PHI J=8.2 -- weak? could maybe include.. ; 110 80 122 122 parsed_1sxe 2 47 "PHI J=4.1 a-helix" 124 80 124 98 parsed_1sxe 2 48 "PHI a-helix" 126 80 126 92 parsed_1sxe 2 49 "PHI J=6.0 a-helix" 128 80 128 98 parsed_1sxe 2 50 "PHI a-helix" 130 80 130 92 parsed_1sxe 2 51 "PHI J=4.5 a-helix" 132 80 132 98 parsed_1sxe 2 52 "PHI J=5.6 a-helix" 134 80 134 98 parsed_1sxe 2 53 "PHI a-helix" 136 80 136 92 parsed_1sxe 2 54 "PHI J=4.6 a-helix" 138 80 138 98 parsed_1sxe 2 55 "PHI a-helix" 140 80 140 92 parsed_1sxe 2 56 "PHI J=5.4 a-helix" 142 80 142 98 parsed_1sxe 2 57 "PHI J=5.1 a-helix" 144 80 144 98 parsed_1sxe 2 58 "PHI J=6.5 a-helix" 146 80 146 98 parsed_1sxe 2 59 ; PHI J=7.8 -- SHIFTOR and J only psi_angles -- TALOS and SHIFTOR predictions assign ( resid 21 and name N ) ( resid 21 and name CA ) ( resid 21 and name C ) ( resid 22 and name N ) 1.000 125.000 45.000 2 !PSI -- just TALOS assign ( resid 22 and name N ) ( resid 22 and name CA ) ( resid 22 and name C ) ( resid 23 and name N ) 1.000 128.000 30.000 2 !PSI -- bad confidence assign ( resid 23 and name N ) ( resid 23 and name CA ) ( resid 23 and name C ) ( resid 24 and name N ) 1.000 152.000 30.000 2 !PSI -- bad confidence ; 148 80 157 102 parsed_1sxe 2 60 ; PSI -- just SHIFTOR (and not completely great...) assign ( resid 25 and name N ) ( resid 25 and name CA ) ( resid 25 and name C ) ( resid 26 and name N ) 1.000 -33.000 30.000 2 !PSI -- bad confidence assign ( resid 26 and name N ) ( resid 26 and name CA ) ( resid 26 and name C ) ( resid 27 and name N ) 1.000 117.000 30.000 2 !PSI -- VERY BAD assign ( resid 27 and name N ) ( resid 27 and name CA ) ( resid 27 and name C ) ( resid 28 and name N ) 1.000 146.000 30.000 2 !PSI -- not great agreement ; 159 79 165 107 parsed_1sxe 2 61 ; PSI -- good agreement assign ( resid 29 and name N ) ( resid 29 and name CA ) ( resid 29 and name C ) ( resid 30 and name N ) 1.000 -15.000 30.000 2 !PSI -- not great ; 167 79 169 97 parsed_1sxe 2 62 "PSI -- good agreement, OK confidence" 171 79 171 116 parsed_1sxe 2 63 "PSI -- good agreement, OK confidence" 173 79 173 116 parsed_1sxe 2 64 "PSI a-helix" 175 79 175 91 parsed_1sxe 2 65 "PSI a-helix" 177 79 177 91 parsed_1sxe 2 66 "PSI a-helix" 179 79 179 91 parsed_1sxe 2 67 "PSI a-helix" 181 79 181 91 parsed_1sxe 2 68 "PSI a-helix" 183 79 183 91 parsed_1sxe 2 69 "PSI a-helix" 185 79 185 91 parsed_1sxe 2 70 "PSI a-helix" 187 79 187 91 parsed_1sxe 2 71 "PSI a-helix" 189 79 189 91 parsed_1sxe 2 72 "PSI a-helix" 191 79 191 91 parsed_1sxe 2 73 "PSI a-helix" 193 79 193 91 parsed_1sxe 2 74 "PSI a-helix" 195 79 195 91 parsed_1sxe 2 75 "PSI a-helix" 197 79 197 91 parsed_1sxe 2 76 "PSI -- both good, could be helix?" 199 79 199 113 parsed_1sxe 2 77 "PSI -- both good, could be helix?" 201 79 201 113 parsed_1sxe 2 78 "PSI -- both good" 203 77 203 94 parsed_1sxe 2 79 ; PSI -- good agreement, some variance assign ( resid 48 and name N ) ( resid 48 and name CA ) ( resid 48 and name C ) ( resid 49 and name N ) 1.000 134.000 30.000 2 !PSI -- VERY BAD assign ( resid 49 and name N ) ( resid 49 and name CA ) ( resid 49 and name C ) ( resid 50 and name N ) 1.000 138.000 30.000 2 !PSI -- BAD assign ( resid 50 and name N ) ( resid 50 and name CA ) ( resid 50 and name C ) ( resid 51 and name N ) 1.000 67.000 30.000 2 !PSI -- VERY BAD ; 205 78 211 95 parsed_1sxe 2 80 ; PSI -- good agreement, some variance assign ( resid 52 and name N ) ( resid 52 and name CA ) ( resid 52 and name C ) ( resid 53 and name N ) 1.000 119.000 30.000 2 !PSI -- bad agreement assign ( resid 53 and name N ) ( resid 53 and name CA ) ( resid 53 and name C ) ( resid 54 and name N ) 1.000 -33.000 30.000 2 !PSI -- helix? assign ( resid 54 and name N ) ( resid 54 and name CA ) ( resid 54 and name C ) ( resid 55 and name N ) 1.000 -38.000 30.000 2 !PSI -- helix? assign ( resid 55 and name N ) ( resid 55 and name CA ) ( resid 55 and name C ) ( resid 56 and name N ) 1.000 -29.000 30.000 2 !PSI -- helix? ; 213 79 221 94 parsed_1sxe 2 81 ; PSI -- good, but some variance assign ( resid 57 and name N ) ( resid 57 and name CA ) ( resid 57 and name C ) ( resid 58 and name N ) 1.000 -32.000 30.000 2 !PSI -- not good assign ( resid 58 and name N ) ( resid 58 and name CA ) ( resid 58 and name C ) ( resid 59 and name N ) 1.000 -69.000 30.000 2 !PSI -- VERY BAD ; 223 78 227 96 parsed_1sxe 2 82 ; PSI -- good agreement, some variance assign ( resid 60 and name N ) ( resid 60 and name CA ) ( resid 60 and name C ) ( resid 61 and name N ) 1.000 125.000 30.000 2 !PSI -- bad ; 229 79 231 91 parsed_1sxe 2 83 "PHI a-helix" 233 79 233 91 parsed_1sxe 2 84 "PSI a-helix" 235 79 235 91 parsed_1sxe 2 85 "PSI a-helix" 237 79 237 91 parsed_1sxe 2 86 "PSI a-helix" 239 79 239 91 parsed_1sxe 2 87 ; PSI a-helix assign ( resid 66 and name N ) ( resid 66 and name CA ) ( resid 66 and name C ) ( resid 67 and name N ) 1.000 -15.000 30.000 2 !PSI -- not great assign ( resid 67 and name N ) ( resid 67 and name CA ) ( resid 67 and name C ) ( resid 68 and name N ) 1.000 141.000 30.000 2 !PSI -- BAD! ; 241 79 245 92 parsed_1sxe 2 88 "PSI -- good agreement, some variance" 247 79 247 116 parsed_1sxe 2 89 "PSI a-helix" 249 79 249 91 parsed_1sxe 2 90 "PSI a-helix" 251 79 251 91 parsed_1sxe 2 91 "PSI a-helix" 253 79 253 91 parsed_1sxe 2 92 "PSI a-helix" 255 79 255 91 parsed_1sxe 2 93 "PSI a=helix" 257 79 257 91 parsed_1sxe 2 94 ; PSI -- good assign ( resid 75 and name N ) ( resid 75 and name CA ) ( resid 75 and name C ) ( resid 76 and name N ) 1.000 -18.000 30.000 2 !PSI -- BAD assign ( resid 76 and name N ) ( resid 76 and name CA ) ( resid 76 and name C ) ( resid 77 and name N ) 1.000 138.000 30.000 2 !PSI -- not good (could use TALOS only...) assign ( resid 77 and name N ) ( resid 77 and name CA ) ( resid 77 and name C ) ( resid 78 and name N ) 1.000 140.000 30.000 2 !PSI -- BAD assign ( resid 78 and name N ) ( resid 78 and name CA ) ( resid 78 and name C ) ( resid 79 and name N ) 1.000 -32.000 30.000 2 !PSI -- good assign ( resid 79 and name N ) ( resid 79 and name CA ) ( resid 79 and name C ) ( resid 80 and name N ) 1.000 -41.000 30.000 2 !PSI -- good assign ( resid 80 and name N ) ( resid 80 and name CA ) ( resid 80 and name C ) ( resid 81 and name N ) 1.000 -37.000 45.000 2 !PSI -- OK ; 259 79 271 90 parsed_1sxe 2 95 "PSI a-helix" 273 79 273 91 parsed_1sxe 2 96 "PSI a-helix" 275 79 275 91 parsed_1sxe 2 97 "PSI a-helix" 277 79 277 91 parsed_1sxe 2 98 "PSI a-helix" 279 79 279 91 parsed_1sxe 2 99 "PSI a-helix" 281 79 281 91 parsed_1sxe 2 100 "PSI a-helix" 283 79 283 91 parsed_1sxe 2 101 "PSI a-helix" 285 79 285 91 parsed_1sxe 2 102 "PSI a-helix" 287 79 287 91 parsed_1sxe 2 103 "PSI a-helix" 289 79 289 91 parsed_1sxe 2 104 "PSI a-helix" 291 79 291 91 parsed_1sxe 2 105 "PSI a-helix" 293 79 293 91 parsed_1sxe 2 106 "PSI a-helix" 295 79 295 91 parsed_1sxe 2 stop_ save_ save_CNS/XPLOR_distance_constraints_5 _Distance_constraint_list.Sf_category distance_constraints _Distance_constraint_list.Entry_ID parsed_1sxe _Distance_constraint_list.ID 1 _Distance_constraint_list.Constraint_type "hydrogen bond" _Distance_constraint_list.Constraint_file_ID 1 _Distance_constraint_list.Block_ID 5 _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_1sxe 1 2 1 . . . parsed_1sxe 1 3 1 . . . parsed_1sxe 1 4 1 . . . parsed_1sxe 1 5 1 . . . parsed_1sxe 1 6 1 . . . parsed_1sxe 1 7 1 . . . parsed_1sxe 1 8 1 . . . parsed_1sxe 1 9 1 . . . parsed_1sxe 1 10 1 . . . parsed_1sxe 1 11 1 . . . parsed_1sxe 1 12 1 . . . parsed_1sxe 1 13 1 . . . parsed_1sxe 1 14 1 . . . parsed_1sxe 1 15 1 . . . parsed_1sxe 1 16 1 . . . parsed_1sxe 1 17 1 . . . parsed_1sxe 1 18 1 . . . parsed_1sxe 1 19 1 . . . parsed_1sxe 1 20 1 . . . parsed_1sxe 1 21 1 . . . parsed_1sxe 1 22 1 . . . parsed_1sxe 1 23 1 . . . parsed_1sxe 1 24 1 . . . parsed_1sxe 1 25 1 . . . parsed_1sxe 1 26 1 . . . parsed_1sxe 1 27 1 . . . parsed_1sxe 1 28 1 . . . parsed_1sxe 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 . . . . . . . . . 31 . O parsed_1sxe 1 1 1 2 . . . . . . . . . 35 . HN parsed_1sxe 1 2 1 1 . . . . . . . . . 31 . O parsed_1sxe 1 2 1 2 . . . . . . . . . 35 . N parsed_1sxe 1 3 1 1 . . . . . . . . . 32 . O parsed_1sxe 1 3 1 2 . . . . . . . . . 36 . HN parsed_1sxe 1 4 1 1 . . . . . . . . . 32 . O parsed_1sxe 1 4 1 2 . . . . . . . . . 36 . N parsed_1sxe 1 5 1 1 . . . . . . . . . 33 . O parsed_1sxe 1 5 1 2 . . . . . . . . . 37 . HN parsed_1sxe 1 6 1 1 . . . . . . . . . 33 . O parsed_1sxe 1 6 1 2 . . . . . . . . . 37 . N parsed_1sxe 1 7 1 1 . . . . . . . . . 40 . O parsed_1sxe 1 7 1 2 . . . . . . . . . 44 . HN parsed_1sxe 1 8 1 1 . . . . . . . . . 40 . O parsed_1sxe 1 8 1 2 . . . . . . . . . 44 . N parsed_1sxe 1 9 1 1 . . . . . . . . . 41 . O parsed_1sxe 1 9 1 2 . . . . . . . . . 45 . HN parsed_1sxe 1 10 1 1 . . . . . . . . . 41 . O parsed_1sxe 1 10 1 2 . . . . . . . . . 45 . N parsed_1sxe 1 11 1 1 . . . . . . . . . 42 . O parsed_1sxe 1 11 1 2 . . . . . . . . . 46 . HN parsed_1sxe 1 12 1 1 . . . . . . . . . 42 . O parsed_1sxe 1 12 1 2 . . . . . . . . . 46 . N parsed_1sxe 1 13 1 1 . . . . . . . . . 68 . O parsed_1sxe 1 13 1 2 . . . . . . . . . 72 . HN parsed_1sxe 1 14 1 1 . . . . . . . . . 68 . O parsed_1sxe 1 14 1 2 . . . . . . . . . 72 . N parsed_1sxe 1 15 1 1 . . . . . . . . . 34 . O parsed_1sxe 1 15 1 2 . . . . . . . . . 38 . HN parsed_1sxe 1 16 1 1 . . . . . . . . . 34 . O parsed_1sxe 1 16 1 2 . . . . . . . . . 38 . N parsed_1sxe 1 17 1 1 . . . . . . . . . 35 . O parsed_1sxe 1 17 1 2 . . . . . . . . . 39 . HN parsed_1sxe 1 18 1 1 . . . . . . . . . 35 . O parsed_1sxe 1 18 1 2 . . . . . . . . . 39 . N parsed_1sxe 1 19 1 1 . . . . . . . . . 36 . O parsed_1sxe 1 19 1 2 . . . . . . . . . 40 . HN parsed_1sxe 1 20 1 1 . . . . . . . . . 36 . O parsed_1sxe 1 20 1 2 . . . . . . . . . 40 . N parsed_1sxe 1 21 1 1 . . . . . . . . . 37 . O parsed_1sxe 1 21 1 2 . . . . . . . . . 41 . HN parsed_1sxe 1 22 1 1 . . . . . . . . . 37 . O parsed_1sxe 1 22 1 2 . . . . . . . . . 41 . N parsed_1sxe 1 23 1 1 . . . . . . . . . 38 . O parsed_1sxe 1 23 1 2 . . . . . . . . . 42 . HN parsed_1sxe 1 24 1 1 . . . . . . . . . 38 . O parsed_1sxe 1 24 1 2 . . . . . . . . . 42 . N parsed_1sxe 1 25 1 1 . . . . . . . . . 39 . O parsed_1sxe 1 25 1 2 . . . . . . . . . 43 . HN parsed_1sxe 1 26 1 1 . . . . . . . . . 39 . O parsed_1sxe 1 26 1 2 . . . . . . . . . 43 . N parsed_1sxe 1 27 1 1 . . . . . . . . . 81 . O parsed_1sxe 1 27 1 2 . . . . . . . . . 85 . HN parsed_1sxe 1 28 1 1 . . . . . . . . . 81 . O parsed_1sxe 1 28 1 2 . . . . . . . . . 85 . N parsed_1sxe 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 . . . . . 1.8 1.5 2.5 parsed_1sxe 1 2 1 . . . . . 2.8 2.5 3.5 parsed_1sxe 1 3 1 . . . . . 1.8 1.5 2.5 parsed_1sxe 1 4 1 . . . . . 2.8 2.5 3.5 parsed_1sxe 1 5 1 . . . . . 1.8 1.5 2.5 parsed_1sxe 1 6 1 . . . . . 2.8 2.5 3.5 parsed_1sxe 1 7 1 . . . . . 1.8 1.5 2.5 parsed_1sxe 1 8 1 . . . . . 2.8 2.5 3.5 parsed_1sxe 1 9 1 . . . . . 1.8 1.5 2.5 parsed_1sxe 1 10 1 . . . . . 2.8 2.5 3.5 parsed_1sxe 1 11 1 . . . . . 1.8 1.5 2.5 parsed_1sxe 1 12 1 . . . . . 2.8 2.5 3.5 parsed_1sxe 1 13 1 . . . . . 1.8 1.5 2.5 parsed_1sxe 1 14 1 . . . . . 2.8 2.5 3.5 parsed_1sxe 1 15 1 . . . . . 1.8 1.5 2.5 parsed_1sxe 1 16 1 . . . . . 2.8 2.5 3.5 parsed_1sxe 1 17 1 . . . . . 1.8 1.5 2.5 parsed_1sxe 1 18 1 . . . . . 2.8 2.5 3.5 parsed_1sxe 1 19 1 . . . . . 1.8 1.5 2.5 parsed_1sxe 1 20 1 . . . . . 2.8 2.5 3.5 parsed_1sxe 1 21 1 . . . . . 1.8 1.5 2.5 parsed_1sxe 1 22 1 . . . . . 2.8 2.5 3.5 parsed_1sxe 1 23 1 . . . . . 1.8 1.5 2.5 parsed_1sxe 1 24 1 . . . . . 2.8 2.5 3.5 parsed_1sxe 1 25 1 . . . . . 1.8 1.5 2.5 parsed_1sxe 1 26 1 . . . . . 2.8 2.5 3.5 parsed_1sxe 1 27 1 . . . . . 1.8 1.5 2.5 parsed_1sxe 1 28 1 . . . . . 2.8 2.5 3.5 parsed_1sxe 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 ; All these residues have HN-HN noe and their amide proton slowly exchanges in D2O -- the following remain after 30min. ; 1 1 3 2 parsed_1sxe 1 2 "these remain through to 2h" 18 1 18 28 parsed_1sxe 1 3 ; unknown partners assign ( resid 42 and name O ) ( resid 48 and name HN ) 1.8 0.3 0.7 assign ( resid 42 and name O ) ( resid 48 and name N ) 2.8 0.3 0.7 ; 31 1 33 68 parsed_1sxe 1 4 ; 3_10 helix? hbonds assign ( resid 52 and name O ) ( resid 55 and name HN ) 1.8 0.3 0.7 assign ( resid 52 and name O ) ( resid 55 and name N ) 2.8 0.3 0.7 assign ( resid 53 and name O ) ( resid 57 and name HN ) 1.8 0.3 0.7 assign ( resid 53 and name O ) ( resid 57 and name N ) 2.8 0.3 0.7 assign ( resid 54 and name O ) ( resid 58 and name HN ) 1.8 0.3 0.7 assign ( resid 54 and name O ) ( resid 58 and name N ) 2.8 0.3 0.7 assign ( resid 54 and name O ) ( resid 57 and name HN ) 1.8 0.3 0.7 assign ( resid 54 and name O ) ( resid 57 and name N ) 2.8 0.3 0.7 assign ( resid 55 and name O ) ( resid 58 and name HN ) 1.8 0.3 0.7 assign ( resid 55 and name O ) ( resid 58 and name N ) 2.8 0.3 0.7 ; 36 1 46 68 parsed_1sxe 1 stop_ save_ save_CNS/XPLOR_distance_constraints_6 _Distance_constraint_list.Sf_category distance_constraints _Distance_constraint_list.Entry_ID parsed_1sxe _Distance_constraint_list.ID 2 _Distance_constraint_list.Constraint_type NOE _Distance_constraint_list.Constraint_file_ID 1 _Distance_constraint_list.Block_ID 6 _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_1sxe 2 2 1 . . . parsed_1sxe 2 3 1 . . . parsed_1sxe 2 4 1 . . . parsed_1sxe 2 5 1 . . . parsed_1sxe 2 6 1 . . . parsed_1sxe 2 7 1 . . . parsed_1sxe 2 8 1 . . . parsed_1sxe 2 9 1 . . . parsed_1sxe 2 10 1 . . . parsed_1sxe 2 11 1 . . . parsed_1sxe 2 12 1 . . . parsed_1sxe 2 13 1 . . . parsed_1sxe 2 14 1 . . . parsed_1sxe 2 15 1 . . . parsed_1sxe 2 16 1 . . . parsed_1sxe 2 17 1 . . . parsed_1sxe 2 18 1 . . . parsed_1sxe 2 19 1 . . . parsed_1sxe 2 20 1 . . . parsed_1sxe 2 21 1 . . . parsed_1sxe 2 22 1 . . . parsed_1sxe 2 23 1 . . . parsed_1sxe 2 24 1 . . . parsed_1sxe 2 25 1 . . . parsed_1sxe 2 26 1 . . . parsed_1sxe 2 27 1 . . . parsed_1sxe 2 28 1 . . . parsed_1sxe 2 29 1 . . . parsed_1sxe 2 30 1 . . . parsed_1sxe 2 31 1 . . . parsed_1sxe 2 32 1 . . . parsed_1sxe 2 33 1 . . . parsed_1sxe 2 34 1 . . . parsed_1sxe 2 35 1 . . . parsed_1sxe 2 36 1 . . . parsed_1sxe 2 37 1 . . . parsed_1sxe 2 38 1 . . . parsed_1sxe 2 39 1 . . . parsed_1sxe 2 40 1 . . . parsed_1sxe 2 41 1 . . . parsed_1sxe 2 42 1 . . . parsed_1sxe 2 43 1 . . . parsed_1sxe 2 44 1 . . . parsed_1sxe 2 45 1 . . . parsed_1sxe 2 46 1 . . . parsed_1sxe 2 47 1 . . . parsed_1sxe 2 48 1 . . . parsed_1sxe 2 49 1 . . . parsed_1sxe 2 50 1 . . . parsed_1sxe 2 51 1 . . . parsed_1sxe 2 52 1 . . . parsed_1sxe 2 53 1 . . . parsed_1sxe 2 54 1 . . . parsed_1sxe 2 55 1 . . . parsed_1sxe 2 56 1 . . . parsed_1sxe 2 57 1 . . . parsed_1sxe 2 58 1 . . . parsed_1sxe 2 59 1 . . . parsed_1sxe 2 60 1 . . . parsed_1sxe 2 61 1 . . . parsed_1sxe 2 62 1 . . . parsed_1sxe 2 63 1 . . . parsed_1sxe 2 64 1 . . . parsed_1sxe 2 65 1 . . . parsed_1sxe 2 66 1 . . . parsed_1sxe 2 67 1 . . . parsed_1sxe 2 68 1 . . . parsed_1sxe 2 69 1 . . . parsed_1sxe 2 70 1 . . . parsed_1sxe 2 71 1 . . . parsed_1sxe 2 72 1 . . . parsed_1sxe 2 73 1 . . . parsed_1sxe 2 74 1 . . . parsed_1sxe 2 75 1 . . . parsed_1sxe 2 76 1 . . . parsed_1sxe 2 77 1 . . . parsed_1sxe 2 78 1 . . . parsed_1sxe 2 79 1 . . . parsed_1sxe 2 80 1 . . . parsed_1sxe 2 81 1 . . . parsed_1sxe 2 82 1 . . . parsed_1sxe 2 83 1 . . . parsed_1sxe 2 84 1 . . . parsed_1sxe 2 85 1 . . . parsed_1sxe 2 86 1 . . . parsed_1sxe 2 87 1 . . . parsed_1sxe 2 88 1 . . . parsed_1sxe 2 89 1 . . . parsed_1sxe 2 90 1 . . . parsed_1sxe 2 91 1 . . . parsed_1sxe 2 92 1 . . . parsed_1sxe 2 93 1 . . . parsed_1sxe 2 94 1 . . . parsed_1sxe 2 95 1 . . . parsed_1sxe 2 96 1 . . . parsed_1sxe 2 97 1 . . . parsed_1sxe 2 98 1 . . . parsed_1sxe 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 . . . . . . . . . 21 . HG1% parsed_1sxe 2 1 1 2 . . . . . . . . . 23 . HG2% parsed_1sxe 2 2 1 1 . . . . . . . . . 35 . HG1% parsed_1sxe 2 2 1 2 . . . . . . . . . 39 . HD1% parsed_1sxe 2 3 1 1 . . . . . . . . . 35 . HG1% parsed_1sxe 2 3 1 2 . . . . . . . . . 59 . HD1% parsed_1sxe 2 4 1 1 . . . . . . . . . 35 . HG1% parsed_1sxe 2 4 1 2 . . . . . . . . . 59 . HG2% parsed_1sxe 2 5 1 1 . . . . . . . . . 35 . HG1% parsed_1sxe 2 5 1 2 . . . . . . . . . 64 . HD2% parsed_1sxe 2 6 1 1 . . . . . . . . . 35 . HG2% parsed_1sxe 2 6 1 2 . . . . . . . . . 59 . HG2% parsed_1sxe 2 7 1 1 . . . . . . . . . 35 . HG2% parsed_1sxe 2 7 1 2 . . . . . . . . . 64 . HD2% parsed_1sxe 2 8 1 1 . . . . . . . . . 39 . HD1% parsed_1sxe 2 8 1 2 . . . . . . . . . 35 . HG2% parsed_1sxe 2 9 1 1 . . . . . . . . . 39 . HD1% parsed_1sxe 2 9 1 2 . . . . . . . . . 51 . HG1% parsed_1sxe 2 10 1 1 . . . . . . . . . 39 . HD1% parsed_1sxe 2 10 1 2 . . . . . . . . . 53 . HD1% parsed_1sxe 2 11 1 1 . . . . . . . . . 39 . HD1% parsed_1sxe 2 11 1 2 . . . . . . . . . 53 . HG2% parsed_1sxe 2 12 1 1 . . . . . . . . . 39 . HD2% parsed_1sxe 2 12 1 2 . . . . . . . . . 51 . HG1% parsed_1sxe 2 13 1 1 . . . . . . . . . 39 . HD2% parsed_1sxe 2 13 1 2 . . . . . . . . . 53 . HD1% parsed_1sxe 2 14 1 1 . . . . . . . . . 39 . HD2% parsed_1sxe 2 14 1 2 . . . . . . . . . 53 . HG2% parsed_1sxe 2 15 1 1 . . . . . . . . . 39 . HD2% parsed_1sxe 2 15 1 2 . . . . . . . . . 84 . HD1% parsed_1sxe 2 16 1 1 . . . . . . . . . 39 . HD2% parsed_1sxe 2 16 1 2 . . . . . . . . . 84 . HD2% parsed_1sxe 2 17 1 1 . . . . . . . . . 43 . HG1% parsed_1sxe 2 17 1 2 . . . . . . . . . 48 . HD1% parsed_1sxe 2 18 1 1 . . . . . . . . . 43 . HG1% parsed_1sxe 2 18 1 2 . . . . . . . . . 51 . HG2% parsed_1sxe 2 19 1 1 . . . . . . . . . 43 . HG1% parsed_1sxe 2 19 1 2 . . . . . . . . . 53 . HD1% parsed_1sxe 2 20 1 1 . . . . . . . . . 43 . HG2% parsed_1sxe 2 20 1 2 . . . . . . . . . 48 . HD1% parsed_1sxe 2 21 1 1 . . . . . . . . . 43 . HG2% parsed_1sxe 2 21 1 2 . . . . . . . . . 53 . HD1% parsed_1sxe 2 22 1 1 . . . . . . . . . 48 . HD1% parsed_1sxe 2 22 1 2 . . . . . . . . . 83 . HD1% parsed_1sxe 2 23 1 1 . . . . . . . . . 48 . HD2% parsed_1sxe 2 23 1 2 . . . . . . . . . 83 . HD1% parsed_1sxe 2 24 1 1 . . . . . . . . . 51 . HG1% parsed_1sxe 2 24 1 2 . . . . . . . . . 43 . HG2% parsed_1sxe 2 25 1 1 . . . . . . . . . 51 . HG1% parsed_1sxe 2 25 1 2 . . . . . . . . . 53 . HD1% parsed_1sxe 2 26 1 1 . . . . . . . . . 51 . HG1% parsed_1sxe 2 26 1 2 . . . . . . . . . 53 . HG2% parsed_1sxe 2 27 1 1 . . . . . . . . . 51 . HG1% parsed_1sxe 2 27 1 2 . . . . . . . . . 76 . HG2% parsed_1sxe 2 28 1 1 . . . . . . . . . 51 . HG1% parsed_1sxe 2 28 1 2 . . . . . . . . . 84 . HD1% parsed_1sxe 2 29 1 1 . . . . . . . . . 51 . HG2% parsed_1sxe 2 29 1 2 . . . . . . . . . 76 . HG2% parsed_1sxe 2 30 1 1 . . . . . . . . . 53 . HD1% parsed_1sxe 2 30 1 2 . . . . . . . . . 54 . HD2% parsed_1sxe 2 31 1 1 . . . . . . . . . 53 . HG2% parsed_1sxe 2 31 1 2 . . . . . . . . . 54 . HD2% parsed_1sxe 2 32 1 1 . . . . . . . . . 59 . HD1% parsed_1sxe 2 32 1 2 . . . . . . . . . 64 . HD1% parsed_1sxe 2 33 1 1 . . . . . . . . . 59 . HD1% parsed_1sxe 2 33 1 2 . . . . . . . . . 75 . HD1% parsed_1sxe 2 34 1 1 . . . . . . . . . 59 . HD1% parsed_1sxe 2 34 1 2 . . . . . . . . . 75 . HD2% parsed_1sxe 2 35 1 1 . . . . . . . . . 64 . HD1% parsed_1sxe 2 35 1 2 . . . . . . . . . 35 . HG1% parsed_1sxe 2 36 1 1 . . . . . . . . . 64 . HD1% parsed_1sxe 2 36 1 2 . . . . . . . . . 59 . HG2% parsed_1sxe 2 37 1 1 . . . . . . . . . 64 . HD2% parsed_1sxe 2 37 1 2 . . . . . . . . . 59 . HD1% parsed_1sxe 2 38 1 1 . . . . . . . . . 64 . HD2% parsed_1sxe 2 38 1 2 . . . . . . . . . 59 . HG2% parsed_1sxe 2 39 1 1 . . . . . . . . . 64 . HD2% parsed_1sxe 2 39 1 2 . . . . . . . . . 88 . HD1% parsed_1sxe 2 40 1 1 . . . . . . . . . 64 . HD2% parsed_1sxe 2 40 1 2 . . . . . . . . . 88 . HD2% parsed_1sxe 2 41 1 1 . . . . . . . . . 75 . HD2% parsed_1sxe 2 41 1 2 . . . . . . . . . 55 . HD1% parsed_1sxe 2 42 1 1 . . . . . . . . . 76 . HG2% parsed_1sxe 2 42 1 2 . . . . . . . . . 84 . HD1% parsed_1sxe 2 43 1 1 . . . . . . . . . 81 . HB% parsed_1sxe 2 43 1 2 . . . . . . . . . 85 . HD1% parsed_1sxe 2 44 1 1 . . . . . . . . . 83 . HG2% parsed_1sxe 2 44 1 2 . . . . . . . . . 48 . HD1% parsed_1sxe 2 45 1 1 . . . . . . . . . 84 . HD1% parsed_1sxe 2 45 1 2 . . . . . . . . . 51 . HG2% parsed_1sxe 2 46 1 1 . . . . . . . . . 85 . HD1% parsed_1sxe 2 46 1 2 . . . . . . . . . 64 . HD2% parsed_1sxe 2 47 1 1 . . . . . . . . . 23 . HN parsed_1sxe 2 47 1 2 . . . . . . . . . 21 . HG2% parsed_1sxe 2 48 1 1 . . . . . . . . . 23 . HN parsed_1sxe 2 48 1 2 . . . . . . . . . 22 . HG1% parsed_1sxe 2 49 1 1 . . . . . . . . . 23 . HN parsed_1sxe 2 49 1 2 . . . . . . . . . 22 . HG2% parsed_1sxe 2 50 1 1 . . . . . . . . . 26 . HN parsed_1sxe 2 50 1 2 . . . . . . . . . 25 . HB% parsed_1sxe 2 51 1 1 . . . . . . . . . 26 . HN parsed_1sxe 2 51 1 2 . . . . . . . . . 29 . HD1% parsed_1sxe 2 52 1 1 . . . . . . . . . 28 . HN parsed_1sxe 2 52 1 2 . . . . . . . . . 27 . HB% parsed_1sxe 2 53 1 1 . . . . . . . . . 28 . HN parsed_1sxe 2 53 1 2 . . . . . . . . . 27 . HG% parsed_1sxe 2 54 1 1 . . . . . . . . . 40 . HN parsed_1sxe 2 54 1 2 . . . . . . . . . 53 . HD1% parsed_1sxe 2 55 1 1 . . . . . . . . . 42 . HN parsed_1sxe 2 55 1 2 . . . . . . . . . 41 . HB% parsed_1sxe 2 56 1 1 . . . . . . . . . 43 . HN parsed_1sxe 2 56 1 2 . . . . . . . . . 42 . HB% parsed_1sxe 2 57 1 1 . . . . . . . . . 44 . HN parsed_1sxe 2 57 1 2 . . . . . . . . . 43 . HB% parsed_1sxe 2 58 1 1 . . . . . . . . . 44 . HN parsed_1sxe 2 58 1 2 . . . . . . . . . 43 . HG1% parsed_1sxe 2 59 1 1 . . . . . . . . . 44 . HN parsed_1sxe 2 59 1 2 . . . . . . . . . 43 . HG2% parsed_1sxe 2 60 1 1 . . . . . . . . . 46 . HN parsed_1sxe 2 60 1 2 . . . . . . . . . 42 . HB% parsed_1sxe 2 61 1 1 . . . . . . . . . 46 . HN parsed_1sxe 2 61 1 2 . . . . . . . . . 45 . HB% parsed_1sxe 2 62 1 1 . . . . . . . . . 52 . HD21 parsed_1sxe 2 62 1 2 . . . . . . . . . 54 . HD1% parsed_1sxe 2 63 1 1 . . . . . . . . . 52 . HD21 parsed_1sxe 2 63 1 2 . . . . . . . . . 55 . HD2% parsed_1sxe 2 64 1 1 . . . . . . . . . 52 . HD22 parsed_1sxe 2 64 1 2 . . . . . . . . . 54 . HD1% parsed_1sxe 2 65 1 1 . . . . . . . . . 52 . HD22 parsed_1sxe 2 65 1 2 . . . . . . . . . 55 . HD2% parsed_1sxe 2 66 1 1 . . . . . . . . . 52 . HN parsed_1sxe 2 66 1 2 . . . . . . . . . 51 . HG1% parsed_1sxe 2 67 1 1 . . . . . . . . . 52 . HN parsed_1sxe 2 67 1 2 . . . . . . . . . 51 . HG2% parsed_1sxe 2 68 1 1 . . . . . . . . . 53 . HN parsed_1sxe 2 68 1 2 . . . . . . . . . 51 . HG1% parsed_1sxe 2 69 1 1 . . . . . . . . . 54 . HN parsed_1sxe 2 69 1 2 . . . . . . . . . 53 . HD1% parsed_1sxe 2 70 1 1 . . . . . . . . . 54 . HN parsed_1sxe 2 70 1 2 . . . . . . . . . 53 . HG1% parsed_1sxe 2 71 1 1 . . . . . . . . . 54 . HN parsed_1sxe 2 71 1 2 . . . . . . . . . 53 . HG2% parsed_1sxe 2 72 1 1 . . . . . . . . . 56 . HN parsed_1sxe 2 72 1 2 . . . . . . . . . 35 . HG1% parsed_1sxe 2 73 1 1 . . . . . . . . . 56 . HN parsed_1sxe 2 73 1 2 . . . . . . . . . 57 . HB% parsed_1sxe 2 74 1 1 . . . . . . . . . 56 . HN parsed_1sxe 2 74 1 2 . . . . . . . . . 59 . HD1% parsed_1sxe 2 75 1 1 . . . . . . . . . 56 . HN parsed_1sxe 2 75 1 2 . . . . . . . . . 75 . HG% parsed_1sxe 2 76 1 1 . . . . . . . . . 57 . HE21 parsed_1sxe 2 76 1 2 . . . . . . . . . 54 . HD2% parsed_1sxe 2 77 1 1 . . . . . . . . . 57 . HE22 parsed_1sxe 2 77 1 2 . . . . . . . . . 54 . HD1% parsed_1sxe 2 78 1 1 . . . . . . . . . 57 . HE22 parsed_1sxe 2 78 1 2 . . . . . . . . . 54 . HD2% parsed_1sxe 2 79 1 1 . . . . . . . . . 58 . HN parsed_1sxe 2 79 1 2 . . . . . . . . . 32 . HG2% parsed_1sxe 2 80 1 1 . . . . . . . . . 58 . HN parsed_1sxe 2 80 1 2 . . . . . . . . . 57 . HB% parsed_1sxe 2 81 1 1 . . . . . . . . . 58 . HN parsed_1sxe 2 81 1 2 . . . . . . . . . 39 . HG1% parsed_1sxe 2 82 1 1 . . . . . . . . . 59 . HN parsed_1sxe 2 82 1 2 . . . . . . . . . 32 . HG2% parsed_1sxe 2 83 1 1 . . . . . . . . . 60 . HN parsed_1sxe 2 83 1 2 . . . . . . . . . 32 . HG2% parsed_1sxe 2 84 1 1 . . . . . . . . . 60 . HN parsed_1sxe 2 84 1 2 . . . . . . . . . 59 . HG1% parsed_1sxe 2 85 1 1 . . . . . . . . . 60 . HN parsed_1sxe 2 85 1 2 . . . . . . . . . 59 . HG2% parsed_1sxe 2 86 1 1 . . . . . . . . . 60 . HN parsed_1sxe 2 86 1 2 . . . . . . . . . 63 . HB% parsed_1sxe 2 87 1 1 . . . . . . . . . 61 . HN parsed_1sxe 2 87 1 2 . . . . . . . . . 32 . HG2% parsed_1sxe 2 88 1 1 . . . . . . . . . 61 . HN parsed_1sxe 2 88 1 2 . . . . . . . . . 35 . HG2% parsed_1sxe 2 89 1 1 . . . . . . . . . 64 . HN parsed_1sxe 2 89 1 2 . . . . . . . . . 59 . HG2% parsed_1sxe 2 90 1 1 . . . . . . . . . 64 . HN parsed_1sxe 2 90 1 2 . . . . . . . . . 63 . HB% parsed_1sxe 2 91 1 1 . . . . . . . . . 65 . HN parsed_1sxe 2 91 1 2 . . . . . . . . . 28 . HG2% parsed_1sxe 2 92 1 1 . . . . . . . . . 72 . HN parsed_1sxe 2 92 1 2 . . . . . . . . . 81 . HB% parsed_1sxe 2 93 1 1 . . . . . . . . . 75 . HN parsed_1sxe 2 93 1 2 . . . . . . . . . 73 . HB% parsed_1sxe 2 94 1 1 . . . . . . . . . 75 . HN parsed_1sxe 2 94 1 2 . . . . . . . . . 74 . HB% parsed_1sxe 2 95 1 1 . . . . . . . . . 80 . HD21 parsed_1sxe 2 95 1 2 . . . . . . . . . 51 . HG2% parsed_1sxe 2 96 1 1 . . . . . . . . . 80 . HD22 parsed_1sxe 2 96 1 2 . . . . . . . . . 51 . HG2% parsed_1sxe 2 97 1 1 . . . . . . . . . 85 . HN parsed_1sxe 2 97 1 2 . . . . . . . . . 81 . HB% parsed_1sxe 2 98 1 1 . . . . . . . . . 86 . HN parsed_1sxe 2 98 1 2 . . . . . . . . . 85 . HG% parsed_1sxe 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 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 2 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 3 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 4 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 5 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 6 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 7 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 8 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 9 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 10 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 11 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 12 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 13 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 14 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 15 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 16 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 17 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 18 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 19 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 20 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 21 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 22 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 23 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 24 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 25 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 26 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 27 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 28 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 29 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 30 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 31 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 32 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 33 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 34 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 35 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 36 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 37 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 38 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 39 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 40 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 41 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 42 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 43 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 44 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 45 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 46 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 47 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 48 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 49 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 50 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 51 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 52 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 53 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 54 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 55 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 56 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 57 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 58 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 59 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 60 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 61 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 62 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 63 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 64 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 65 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 66 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 67 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 68 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 69 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 70 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 71 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 72 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 73 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 74 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 75 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 76 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 77 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 78 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 79 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 80 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 81 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 82 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 83 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 84 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 85 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 86 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 87 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 88 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 89 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 90 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 91 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 92 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 93 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 94 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 95 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 96 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 97 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 2 98 1 . . . . . 5.5 1.0 6.0 parsed_1sxe 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 "methyl noes -- hard restraints" 1 1 1 32 parsed_1sxe 2 2 ; add met67 assign (resid 67 and name HE% )(resid 59 and name HD1% ) 5.5 4.5 0.5 assign (resid 67 and name HE% )(resid 59 and name HG2% ) 5.5 4.5 0.5 assign (resid 67 and name HE% )(resid 64 and name HD1% ) 5.5 4.5 0.5 assign (resid 67 and name HE% )(resid 75 and name HD1% ) 5.5 4.5 0.5 assign (resid 67 and name HE% )(resid 75 and name HD2% ) 5.5 4.5 0.5 amide to methyl NOEs ; 49 1 55 22 parsed_1sxe 2 3 ; assign (resid 68 and name HN )(resid 67 and name HG% ) 5.5 4.5 0.5 assign (resid 72 and name HN )(resid 67 and name HE% ) 5.5 4.5 0.5 ; 101 1 102 70 parsed_1sxe 2 stop_ save_
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