NMR Restraints Grid
| |
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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